============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TYR 16 0.840 33.506 83.843 28.840 -99.200 -91.000 PHE 18 1.000 27.522 81.368 38.328 -99.200 -91.000 PHE 34 1.000 32.922 90.155 36.144 -99.200 -91.000 TRP 35 1.040 34.055 87.901 31.602 -99.200 -91.000 TRP6 35 1.020 34.748 86.393 33.286 -99.200 -91.000 TRP 66 1.040 64.153 85.217 69.634 -99.200 -91.000 TRP6 66 1.020 62.925 84.367 71.469 -99.200 -91.000 HIS 67 0.900 60.316 80.466 69.782 -99.200 -91.000 TYR 74 0.840 58.029 85.841 71.600 -99.200 -91.000 PHE 77 1.000 62.845 87.675 66.911 -99.200 -91.000 TYR 83 0.840 54.375 88.111 65.159 -99.200 -91.000 PHE 91 1.000 40.542 103.215 64.830 -99.200 -91.000 PHE 119 1.000 23.670 70.376 55.298 -99.200 -91.000 TRP 128 1.040 11.602 85.055 61.762 -99.200 -91.000 TRP6 128 1.020 10.808 86.412 63.525 -99.200 -91.000 TYR 132 0.840 6.282 74.906 72.706 -99.200 -91.000 TYR 136 0.840 9.423 65.981 71.976 -99.200 -91.000 TYR 153 0.840 3.796 65.613 72.236 -99.200 -91.000 TYR 164 0.840 14.351 75.361 78.937 -99.200 -91.000 PHE 168 1.000 12.628 82.907 75.998 -99.200 -91.000 PHE 180 1.000 4.281 85.489 79.549 -99.200 -91.000 PHE 186 1.000 -1.147 84.388 75.694 -99.200 -91.000 PHE 210 1.000 0.890 93.548 71.783 -99.200 -91.000 TYR 213 0.840 -2.988 92.394 66.945 -99.200 -91.000 HIS 228 0.900 17.802 91.869 76.864 -99.200 -91.000 HIS 231 0.900 10.877 91.473 66.575 -99.200 -91.000 PHE 265 1.000 31.339 81.064 47.668 -99.200 -91.000 TYR 281 0.840 32.365 81.924 42.643 -99.200 -91.000 TRP 284 1.040 27.216 85.071 47.026 -99.200 -91.000 TRP6 284 1.020 26.195 85.640 49.085 -99.200 -91.000 TYR 303 0.840 4.870 89.101 62.941 -99.200 -91.000 PHE 311 1.000 5.005 94.825 62.774 -99.200 -91.000 PHE 320 1.000 27.829 89.500 58.074 -99.200 -91.000 HIS 326 0.900 44.748 88.769 52.091 -99.200 -91.000 PHE 342 1.000 48.042 85.087 45.018 -99.200 -91.000 PHE 350 1.000 34.707 85.283 39.179 -99.200 -91.000 HIS 357 0.900 21.999 89.277 40.245 -99.200 -91.000 TYR 372 0.840 26.222 93.886 55.303 -99.200 -91.000 HIS 379 0.900 48.728 85.112 59.169 -99.200 -91.000 PHE 386 1.000 46.078 92.391 48.409 -99.200 -91.000 PHE 391 1.000 36.343 93.204 50.273 -99.200 -91.000 PHE 433 1.000 32.321 89.471 61.288 -99.200 -91.000 PHE 438 1.000 37.119 77.935 69.403 -99.200 -91.000 HIS 447 0.900 53.400 76.529 61.007 -99.200 -91.000 TRP 466 1.040 46.937 80.489 73.645 -99.200 -91.000 TRP6 466 1.020 45.399 80.835 71.882 -99.200 -91.000 TYR 470 0.840 41.644 85.094 69.927 -99.200 -91.000 HIS 473 0.900 44.090 93.129 72.182 -99.200 -91.000 PHE 483 1.000 34.388 97.112 65.696 -99.200 -91.000 TRP 494 1.040 28.375 73.828 71.626 -99.200 -91.000 TRP6 494 1.020 29.184 74.184 73.820 -99.200 -91.000 TRP 519 1.040 30.730 82.847 63.636 -99.200 -91.000 TRP6 519 1.020 32.403 82.152 62.109 -99.200 -91.000 HIS 529 0.900 24.591 81.965 71.363 -99.200 -91.000 HIS 532 0.900 23.260 80.889 75.756 -99.200 -91.000 TYR 533 0.840 23.203 86.613 71.647 -99.200 -91.000 HIS 534 0.900 15.003 86.833 73.832 -99.200 -91.000 TRP 567 1.040 50.540 66.326 78.419 -99.200 -91.000 TRP6 567 1.020 52.200 67.039 76.896 -99.200 -91.000 TYR 586 0.840 37.513 68.583 57.572 -99.200 -91.000 TRP 590 1.040 38.131 69.105 52.826 -99.200 -91.000 TRP6 590 1.020 39.155 69.851 50.828 -99.200 -91.000 HIS 604 0.900 36.959 61.530 75.580 -99.200 -91.000 TRP 625 1.040 52.144 67.057 71.777 -99.200 -91.000 TRP6 625 1.020 50.823 65.532 73.015 -99.200 -91.000 HIS 628 0.900 59.483 70.996 69.868 -99.200 -91.000 TYR 653 0.840 34.170 55.726 54.167 -99.200 -91.000 PHE 660 1.000 45.397 50.918 57.355 -99.200 -91.000 PHE 666 1.000 46.252 55.781 56.474 -99.200 -91.000 TYR 683 0.840 46.921 79.581 56.714 -99.200 -91.000 HIS 689 0.900 41.931 73.837 47.774 -99.200 -91.000 PHE 695 1.000 38.293 60.208 45.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8iA1 THR 2 HA -0.01 -0.01 0.14 -0.75 4.39 3.75 1n8iA1 THR 2 HB -0.01 -0.17 0.03 -0.04 4.32 4.14 1n8iA1 THR 2 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1n8iA1 ASP 3 H -0.01 0.10 0.01 -0.55 8.40 7.95 1n8iA1 ASP 3 HA -0.02 0.26 0.79 -0.75 4.63 4.90 1n8iA1 ASP 3 HB2 -0.00 0.07 0.08 -0.04 2.71 2.81 1n8iA1 ASP 3 HB3 -0.00 -0.05 0.21 -0.04 2.70 2.82 1n8iA1 ARG 4 H -0.04 0.42 -0.38 -0.55 8.46 7.91 1n8iA1 ARG 4 HA -0.06 0.15 0.86 -0.75 4.34 4.54 1n8iA1 ARG 4 HB2 -0.04 0.05 -0.20 -0.04 1.90 1.67 1n8iA1 ARG 4 HB3 -0.06 -0.05 -0.36 -0.04 1.80 1.29 1n8iA1 ARG 4 HG2 -0.01 -0.04 -0.39 -0.04 1.67 1.19 1n8iA1 ARG 4 HG3 -0.01 -0.15 -0.44 -0.04 1.67 1.03 1n8iA1 ARG 4 HD2 -0.01 0.02 -0.15 -0.04 3.22 3.04 1n8iA1 ARG 4 HD3 -0.01 0.15 -0.14 -0.04 3.22 3.19 1n8iA1 VAL 5 H -0.18 0.55 0.17 -0.55 8.24 8.24 1n8iA1 VAL 5 HA -0.27 0.19 0.90 -0.75 4.13 4.19 1n8iA1 VAL 5 HB -0.72 -0.09 0.06 -0.04 2.12 1.32 1n8iA1 VAL 5 HG13 -1.11 0.03 -0.12 -0.04 0.97 -0.28 1n8iA1 VAL 5 HG23 -0.56 0.03 -0.14 -0.04 0.95 0.23 1n8iA1 SER 6 H -0.19 0.18 0.13 -0.55 8.46 8.03 1n8iA1 SER 6 HA -0.10 0.37 0.90 -0.75 4.49 4.90 1n8iA1 SER 6 HB2 -0.05 0.05 -0.02 -0.04 3.95 3.89 1n8iA1 SER 6 HB3 -0.07 0.02 0.00 -0.04 3.93 3.84 1n8iA1 VAL 7 H -0.06 0.70 0.12 -0.55 8.24 8.46 1n8iA1 VAL 7 HA -0.02 0.14 0.77 -0.75 4.13 4.26 1n8iA1 VAL 7 HB 0.04 -0.06 0.09 -0.04 2.12 2.15 1n8iA1 VAL 7 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.92 1n8iA1 VAL 7 HG23 -0.23 0.01 -0.28 -0.04 0.95 0.41 1n8iA1 GLY 8 H 0.01 0.18 0.02 -0.55 8.43 8.10 1n8iA1 GLY 8 HA2 0.02 0.07 0.34 -0.51 4.01 3.92 1n8iA1 GLY 8 HA3 0.03 0.02 0.48 -0.51 4.01 4.03 1n8iA1 ASN 9 H 0.03 0.15 0.23 -0.55 8.53 8.40 1n8iA1 ASN 9 HA 0.01 0.14 0.62 -0.75 4.76 4.78 1n8iA1 ASN 9 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 1n8iA1 ASN 9 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 1n8iA1 ASN 9 HD21 0.01 -0.05 0.08 -0.04 7.03 7.04 1n8iA1 ASN 9 HD22 0.02 0.07 0.05 -0.04 7.74 7.84 1n8iA1 LEU 10 H 0.03 0.50 -0.30 -0.55 8.37 8.04 1n8iA1 LEU 10 HA 0.03 0.23 0.98 -0.75 4.35 4.84 1n8iA1 LEU 10 HB2 0.07 0.08 0.07 -0.04 1.64 1.81 1n8iA1 LEU 10 HB3 0.08 -0.05 -0.05 -0.04 1.64 1.58 1n8iA1 LEU 10 HG 0.06 -0.08 -0.05 -0.04 1.64 1.53 1n8iA1 LEU 10 HD13 0.13 0.01 -0.15 -0.04 0.93 0.89 1n8iA1 LEU 10 HD23 0.06 0.02 -0.24 -0.04 0.89 0.69 1n8iA1 ARG 11 H 0.02 0.58 0.19 -0.55 8.46 8.69 1n8iA1 ARG 11 HA -0.06 0.29 0.70 -0.75 4.34 4.50 1n8iA1 ARG 11 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 1n8iA1 ARG 11 HB3 -0.03 -0.05 -0.11 -0.04 1.80 1.56 1n8iA1 ARG 11 HG2 -0.01 -0.06 -0.57 -0.04 1.67 0.99 1n8iA1 ARG 11 HG3 -0.02 0.04 -0.25 -0.04 1.67 1.41 1n8iA1 ARG 11 HD2 -0.05 -0.02 -0.24 -0.04 3.22 2.87 1n8iA1 ARG 11 HD3 -0.05 0.13 -0.15 -0.04 3.22 3.11 1n8iA1 ILE 12 H -0.12 0.68 0.18 -0.55 8.25 8.44 1n8iA1 ILE 12 HA 0.05 0.12 0.81 -0.75 4.18 4.41 1n8iA1 ILE 12 HB -0.27 -0.02 0.09 -0.04 1.89 1.66 1n8iA1 ILE 12 HG12 0.05 0.01 -0.05 -0.04 1.49 1.46 1n8iA1 ILE 12 HG13 0.16 -0.03 -0.07 -0.04 1.21 1.22 1n8iA1 ILE 12 HG23 0.11 0.06 -0.12 -0.04 0.93 0.94 1n8iA1 ILE 12 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.62 1n8iA1 ALA 13 H 0.07 0.69 0.43 -0.55 8.40 9.04 1n8iA1 ALA 13 HA 0.01 0.16 0.53 -0.75 4.34 4.29 1n8iA1 ALA 13 HB3 0.06 -0.02 0.25 -0.04 1.41 1.65 1n8iA1 ARG 14 H 0.01 0.69 0.41 -0.55 8.46 9.02 1n8iA1 ARG 14 HA 0.06 0.06 0.34 -0.75 4.34 4.04 1n8iA1 ARG 14 HB2 -0.00 0.15 0.01 -0.04 1.90 2.02 1n8iA1 ARG 14 HB3 0.03 -0.04 0.12 -0.04 1.80 1.87 1n8iA1 ARG 14 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 1n8iA1 ARG 14 HG3 0.08 -0.05 -0.16 -0.04 1.67 1.50 1n8iA1 ARG 14 HD2 0.10 -0.09 0.02 -0.04 3.22 3.21 1n8iA1 ARG 14 HD3 -0.02 0.08 -0.09 -0.04 3.22 3.15 1n8iA1 VAL 15 H 0.06 0.11 -0.13 -0.55 8.24 7.73 1n8iA1 VAL 15 HA 0.09 0.12 0.36 -0.75 4.13 3.96 1n8iA1 VAL 15 HB 0.04 0.05 0.07 -0.04 2.12 2.25 1n8iA1 VAL 15 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1n8iA1 VAL 15 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1n8iA1 LEU 16 H 0.11 0.17 -0.30 -0.55 8.37 7.80 1n8iA1 LEU 16 HA 0.16 0.07 0.46 -0.75 4.35 4.29 1n8iA1 LEU 16 HB2 0.10 -0.12 0.09 -0.04 1.64 1.68 1n8iA1 LEU 16 HB3 0.16 0.19 0.13 -0.04 1.64 2.08 1n8iA1 LEU 16 HG 0.25 0.04 -0.27 -0.04 1.64 1.62 1n8iA1 LEU 16 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.61 1n8iA1 LEU 16 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1n8iA1 TYR 17 H 0.21 0.50 -0.10 -0.55 8.29 8.35 1n8iA1 TYR 17 HA 0.12 0.00 0.34 -0.75 4.56 4.27 1n8iA1 TYR 17 HB2 -0.22 0.01 -0.03 -0.04 3.06 2.78 1n8iA1 TYR 17 HB3 -0.06 0.09 0.12 -0.04 2.98 3.08 1n8iA1 TYR 17 HD2 -0.81 -0.00 -0.08 -0.04 7.15 6.21 1n8iA1 TYR 17 HE2 -0.65 0.00 -0.07 -0.04 6.85 6.09 1n8iA1 ASP 18 H 0.18 0.78 -0.08 -0.55 8.40 8.73 1n8iA1 ASP 18 HA -0.02 0.02 0.39 -0.75 4.63 4.26 1n8iA1 ASP 18 HB2 0.11 0.04 0.10 -0.04 2.71 2.92 1n8iA1 ASP 18 HB3 0.07 0.00 -0.04 -0.04 2.70 2.69 1n8iA1 PHE 19 H 0.24 0.47 -0.20 -0.55 8.34 8.31 1n8iA1 PHE 19 HA 0.02 0.04 0.37 -0.75 4.62 4.29 1n8iA1 PHE 19 HB2 0.05 0.02 0.14 -0.04 3.15 3.32 1n8iA1 PHE 19 HB3 0.05 0.05 0.22 -0.04 3.06 3.34 1n8iA1 PHE 19 HD2 0.01 0.01 -0.05 -0.04 7.28 7.20 1n8iA1 PHE 19 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 1n8iA1 PHE 19 HZ 0.10 0.15 -0.35 -0.04 7.32 7.18 1n8iA1 VAL 20 H 0.22 0.57 -0.13 -0.55 8.24 8.34 1n8iA1 VAL 20 HA -0.33 -0.03 0.41 -0.75 4.13 3.43 1n8iA1 VAL 20 HB 0.52 0.11 0.14 -0.04 2.12 2.85 1n8iA1 VAL 20 HG13 -0.41 -0.00 -0.18 -0.04 0.97 0.34 1n8iA1 VAL 20 HG23 0.17 0.01 0.01 -0.04 0.95 1.10 1n8iA1 ASN 21 H -0.02 0.48 -0.07 -0.55 8.53 8.37 1n8iA1 ASN 21 HA -0.07 0.02 0.47 -0.75 4.76 4.43 1n8iA1 ASN 21 HB2 -0.13 0.04 0.12 -0.04 2.88 2.87 1n8iA1 ASN 21 HB3 -0.06 -0.04 0.03 -0.04 2.79 2.68 1n8iA1 ASN 21 HD21 -1.88 -0.10 -0.05 -0.04 7.03 4.96 1n8iA1 ASN 21 HD22 -0.68 -0.02 -0.08 -0.04 7.74 6.92 1n8iA1 ASN 22 H -0.11 0.62 -0.04 -0.55 8.53 8.45 1n8iA1 ASN 22 HA -0.08 0.11 0.69 -0.75 4.76 4.74 1n8iA1 ASN 22 HB2 -0.06 0.05 0.04 -0.04 2.88 2.87 1n8iA1 ASN 22 HB3 -0.05 -0.03 0.07 -0.04 2.79 2.74 1n8iA1 ASN 22 HD21 0.01 -0.09 -0.00 -0.04 7.03 6.91 1n8iA1 ASN 22 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1n8iA1 GLU 23 H -0.34 0.43 -0.03 -0.55 8.60 8.11 1n8iA1 GLU 23 HA -0.20 0.25 1.09 -0.75 4.29 4.67 1n8iA1 GLU 23 HB2 -0.90 0.02 0.12 -0.04 2.09 1.29 1n8iA1 GLU 23 HB3 -0.27 -0.01 -0.00 -0.04 1.99 1.66 1n8iA1 GLU 23 HG2 -0.08 0.06 -0.11 -0.04 2.34 2.17 1n8iA1 GLU 23 HG3 -0.13 -0.11 -0.30 -0.04 2.34 1.77 1n8iA1 ALA 24 H -0.61 0.18 0.19 -0.55 8.40 7.62 1n8iA1 ALA 24 HA -0.18 0.15 0.51 -0.75 4.34 4.07 1n8iA1 ALA 24 HB3 -0.28 -0.04 0.04 -0.04 1.41 1.08 1n8iA1 LEU 25 H -0.24 0.58 0.09 -0.55 8.37 8.25 1n8iA1 LEU 25 HA -0.20 0.06 0.47 -0.75 4.35 3.93 1n8iA1 LEU 25 HB2 -0.15 0.14 0.16 -0.04 1.64 1.74 1n8iA1 LEU 25 HB3 -0.14 -0.02 -0.01 -0.04 1.64 1.42 1n8iA1 LEU 25 HG -0.46 -0.01 -0.09 -0.04 1.64 1.03 1n8iA1 LEU 25 HD13 -0.19 -0.05 -0.09 -0.04 0.93 0.56 1n8iA1 LEU 25 HD23 -0.54 0.04 -0.09 -0.04 0.89 0.25 1n8iA1 PRO 26 HA -0.04 -0.14 0.42 -0.51 4.44 4.17 1n8iA1 PRO 26 HB2 -0.06 0.11 0.02 -0.04 2.28 2.31 1n8iA1 PRO 26 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.91 1n8iA1 PRO 26 HG2 -0.09 0.19 -0.11 -0.04 2.03 1.98 1n8iA1 PRO 26 HG3 -0.06 -0.03 0.05 -0.04 2.03 1.95 1n8iA1 PRO 26 HD2 -0.14 0.12 -0.71 -0.04 3.68 2.91 1n8iA1 PRO 26 HD3 -0.13 0.15 -0.10 -0.04 3.65 3.53 1n8iA1 GLY 27 H -0.03 -0.04 0.24 -0.55 8.43 8.06 1n8iA1 GLY 27 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.77 1n8iA1 GLY 27 HA3 0.06 0.29 0.84 -0.51 4.01 4.69 1n8iA1 THR 28 H -0.09 0.43 0.13 -0.55 8.28 8.21 1n8iA1 THR 28 HA -0.18 0.29 0.91 -0.75 4.39 4.66 1n8iA1 THR 28 HB -0.20 0.02 0.16 -0.04 4.32 4.26 1n8iA1 THR 28 HG23 -0.42 0.04 -0.13 -0.04 1.22 0.67 1n8iA1 ASP 29 H -0.07 -0.00 -0.02 -0.55 8.40 7.77 1n8iA1 ASP 29 HA -0.04 -0.06 0.28 -0.75 4.63 4.05 1n8iA1 ASP 29 HB2 -0.06 0.35 0.19 -0.04 2.71 3.15 1n8iA1 ASP 29 HB3 -0.04 -0.10 0.14 -0.04 2.70 2.66 1n8iA1 ILE 30 H -0.09 0.05 -0.76 -0.55 8.25 6.91 1n8iA1 ILE 30 HA -0.03 0.11 0.65 -0.75 4.18 4.16 1n8iA1 ILE 30 HB -0.13 -0.05 0.05 -0.04 1.89 1.72 1n8iA1 ILE 30 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.43 1n8iA1 ILE 30 HG13 -0.09 0.23 -0.09 -0.04 1.21 1.21 1n8iA1 ILE 30 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1n8iA1 ILE 30 HD13 -0.10 0.02 0.05 -0.04 0.88 0.81 1n8iA1 ASP 31 H -0.00 0.19 0.17 -0.55 8.40 8.21 1n8iA1 ASP 31 HA 0.01 0.15 0.43 -0.75 4.63 4.46 1n8iA1 ASP 31 HB2 0.02 0.12 0.18 -0.04 2.71 2.98 1n8iA1 ASP 31 HB3 0.05 -0.26 0.04 -0.04 2.70 2.49 1n8iA1 PRO 32 HA 0.10 0.11 0.43 -0.51 4.44 4.57 1n8iA1 PRO 32 HB2 0.20 -0.03 0.09 -0.04 2.28 2.49 1n8iA1 PRO 32 HB3 0.26 0.04 0.08 -0.04 2.02 2.36 1n8iA1 PRO 32 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 1n8iA1 PRO 32 HG3 0.02 0.16 0.11 -0.04 2.03 2.27 1n8iA1 PRO 32 HD2 0.06 0.04 0.22 -0.04 3.68 3.95 1n8iA1 PRO 32 HD3 0.01 0.26 0.25 -0.04 3.65 4.13 1n8iA1 ASP 33 H 0.15 0.18 -0.11 -0.55 8.40 8.06 1n8iA1 ASP 33 HA 0.27 0.05 0.38 -0.75 4.63 4.58 1n8iA1 ASP 33 HB2 0.12 0.03 0.07 -0.04 2.71 2.88 1n8iA1 ASP 33 HB3 0.12 0.02 0.09 -0.04 2.70 2.89 1n8iA1 SER 34 H 0.09 0.17 -0.37 -0.55 8.46 7.81 1n8iA1 SER 34 HA 0.05 0.06 0.52 -0.75 4.49 4.36 1n8iA1 SER 34 HB2 0.04 0.13 0.10 -0.04 3.95 4.18 1n8iA1 SER 34 HB3 0.02 0.11 0.02 -0.04 3.93 4.04 1n8iA1 PHE 35 H 0.14 0.39 -0.16 -0.55 8.34 8.16 1n8iA1 PHE 35 HA -0.15 0.17 0.40 -0.75 4.62 4.28 1n8iA1 PHE 35 HB2 -0.22 0.12 -0.02 -0.04 3.15 2.99 1n8iA1 PHE 35 HB3 -0.37 0.02 0.15 -0.04 3.06 2.82 1n8iA1 PHE 35 HD2 -1.10 0.04 -0.11 -0.04 7.28 6.08 1n8iA1 PHE 35 HE2 -0.85 0.02 -0.11 -0.04 7.38 6.41 1n8iA1 PHE 35 HZ -0.41 -0.06 -0.19 -0.04 7.32 6.62 1n8iA1 TRP 36 H 0.15 0.69 0.03 -0.55 7.97 8.29 1n8iA1 TRP 36 HA -0.16 -0.00 0.40 -0.75 4.62 4.10 1n8iA1 TRP 36 HB2 0.14 0.08 0.08 -0.04 3.23 3.49 1n8iA1 TRP 36 HB3 0.12 -0.06 -0.02 -0.04 3.23 3.23 1n8iA1 TRP 36 HD1 0.21 0.03 -0.10 -0.04 7.22 7.33 1n8iA1 TRP 36 HE1 -0.08 0.02 -0.02 -0.04 10.20 10.08 1n8iA1 TRP 36 HE3 0.15 -0.06 -0.01 -0.04 7.59 7.63 1n8iA1 TRP 36 HZ2 0.11 0.08 0.03 -0.04 7.44 7.62 1n8iA1 TRP 36 HZ3 0.46 -0.05 -0.08 -0.04 7.13 7.42 1n8iA1 TRP 36 HH2 0.37 -0.02 -0.16 -0.04 7.19 7.34 1n8iA1 ALA 37 H 0.15 0.45 -0.33 -0.55 8.40 8.11 1n8iA1 ALA 37 HA 0.08 -0.05 0.39 -0.75 4.34 4.01 1n8iA1 ALA 37 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 1n8iA1 GLY 38 H -0.10 0.46 -0.43 -0.55 8.43 7.80 1n8iA1 GLY 38 HA2 -0.08 -0.02 0.43 -0.51 4.01 3.83 1n8iA1 GLY 38 HA3 -0.18 0.18 0.34 -0.51 4.01 3.84 1n8iA1 VAL 39 H -0.38 0.54 -0.07 -0.55 8.24 7.79 1n8iA1 VAL 39 HA -0.28 0.01 0.37 -0.75 4.13 3.48 1n8iA1 VAL 39 HB 0.04 0.12 0.15 -0.04 2.12 2.39 1n8iA1 VAL 39 HG13 0.07 -0.04 -0.15 -0.04 0.97 0.81 1n8iA1 VAL 39 HG23 -1.05 0.08 -0.05 -0.04 0.95 -0.12 1n8iA1 ASP 40 H 0.03 0.67 -0.13 -0.55 8.40 8.42 1n8iA1 ASP 40 HA 0.06 -0.06 0.37 -0.75 4.63 4.24 1n8iA1 ASP 40 HB2 0.09 0.06 0.07 -0.04 2.71 2.89 1n8iA1 ASP 40 HB3 0.05 0.20 0.16 -0.04 2.70 3.06 1n8iA1 LYS 41 H -0.01 0.63 -0.16 -0.55 8.42 8.32 1n8iA1 LYS 41 HA 0.01 -0.04 0.44 -0.75 4.32 3.98 1n8iA1 LYS 41 HB2 -0.01 0.02 0.12 -0.04 1.87 1.97 1n8iA1 LYS 41 HB3 -0.03 0.14 0.18 -0.04 1.79 2.03 1n8iA1 LYS 41 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.41 1n8iA1 LYS 41 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.20 1n8iA1 LYS 41 HD2 0.01 -0.08 0.11 -0.04 1.69 1.69 1n8iA1 LYS 41 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1n8iA1 LYS 41 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1n8iA1 LYS 41 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.95 1n8iA1 VAL 42 H -0.05 0.78 -0.05 -0.55 8.24 8.37 1n8iA1 VAL 42 HA -0.02 0.02 0.44 -0.75 4.13 3.82 1n8iA1 VAL 42 HB -0.09 0.07 0.12 -0.04 2.12 2.18 1n8iA1 VAL 42 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1n8iA1 VAL 42 HG23 -0.08 0.04 -0.04 -0.04 0.95 0.83 1n8iA1 VAL 43 H 0.00 0.71 -0.08 -0.55 8.24 8.32 1n8iA1 VAL 43 HA 0.08 -0.04 0.38 -0.75 4.13 3.80 1n8iA1 VAL 43 HB 0.05 0.11 0.09 -0.04 2.12 2.34 1n8iA1 VAL 43 HG13 0.09 -0.04 -0.13 -0.04 0.97 0.85 1n8iA1 VAL 43 HG23 0.05 0.04 -0.03 -0.04 0.95 0.98 1n8iA1 ALA 44 H 0.03 0.56 -0.15 -0.55 8.40 8.30 1n8iA1 ALA 44 HA 0.05 -0.03 0.43 -0.75 4.34 4.03 1n8iA1 ALA 44 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1n8iA1 ASP 45 H 0.03 0.58 -0.09 -0.55 8.40 8.38 1n8iA1 ASP 45 HA 0.03 0.03 0.47 -0.75 4.63 4.41 1n8iA1 ASP 45 HB2 0.01 0.12 0.20 -0.04 2.71 3.00 1n8iA1 ASP 45 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 1n8iA1 LEU 46 H 0.07 0.58 -0.04 -0.55 8.37 8.44 1n8iA1 LEU 46 HA 0.15 0.16 0.91 -0.75 4.35 4.81 1n8iA1 LEU 46 HB2 0.10 0.08 0.06 -0.04 1.64 1.83 1n8iA1 LEU 46 HB3 0.26 -0.10 0.09 -0.04 1.64 1.85 1n8iA1 LEU 46 HG 0.01 0.09 0.01 -0.04 1.64 1.71 1n8iA1 LEU 46 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 1n8iA1 LEU 46 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 1n8iA1 THR 47 H 0.13 0.51 -0.09 -0.55 8.28 8.27 1n8iA1 THR 47 HA 0.26 -0.06 0.46 -0.75 4.39 4.30 1n8iA1 THR 47 HB 0.13 0.18 0.17 -0.04 4.32 4.75 1n8iA1 THR 47 HG23 0.24 -0.04 -0.09 -0.04 1.22 1.29 1n8iA1 PRO 48 HA 0.04 0.03 0.45 -0.51 4.44 4.46 1n8iA1 PRO 48 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 1n8iA1 PRO 48 HB3 0.02 0.01 0.07 -0.04 2.02 2.07 1n8iA1 PRO 48 HG2 0.04 0.13 0.08 -0.04 2.03 2.23 1n8iA1 PRO 48 HG3 0.05 -0.02 0.06 -0.04 2.03 2.07 1n8iA1 PRO 48 HD2 0.07 0.25 -0.30 -0.04 3.68 3.66 1n8iA1 PRO 48 HD3 0.08 0.18 0.08 -0.04 3.65 3.95 1n8iA1 GLN 49 H 0.00 0.29 -0.24 -0.55 8.47 7.98 1n8iA1 GLN 49 HA -0.13 0.04 0.47 -0.75 4.36 3.98 1n8iA1 GLN 49 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1n8iA1 GLN 49 HB3 0.03 0.13 0.12 -0.04 2.02 2.27 1n8iA1 GLN 49 HG2 -0.33 -0.04 -0.09 -0.04 2.40 1.90 1n8iA1 GLN 49 HG3 -0.10 -0.03 0.05 -0.04 2.39 2.27 1n8iA1 GLN 49 HE21 0.12 0.03 -0.02 -0.04 6.97 7.06 1n8iA1 GLN 49 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 1n8iA1 ASN 50 H -0.26 0.53 -0.12 -0.55 8.53 8.14 1n8iA1 ASN 50 HA -1.11 -0.02 0.40 -0.75 4.76 3.28 1n8iA1 ASN 50 HB2 -0.22 0.10 0.13 -0.04 2.88 2.86 1n8iA1 ASN 50 HB3 -0.52 0.12 0.21 -0.04 2.79 2.55 1n8iA1 ASN 50 HD21 -0.41 -0.04 0.02 -0.04 7.03 6.56 1n8iA1 ASN 50 HD22 -0.16 -0.02 -0.01 -0.04 7.74 7.50 1n8iA1 GLN 51 H -0.06 0.62 -0.08 -0.55 8.47 8.40 1n8iA1 GLN 51 HA 0.07 0.02 0.47 -0.75 4.36 4.16 1n8iA1 GLN 51 HB2 0.24 0.02 0.13 -0.04 2.15 2.49 1n8iA1 GLN 51 HB3 0.05 0.12 0.15 -0.04 2.02 2.29 1n8iA1 GLN 51 HG2 0.07 -0.00 -0.00 -0.04 2.40 2.42 1n8iA1 GLN 51 HG3 0.04 -0.02 -0.15 -0.04 2.39 2.21 1n8iA1 GLN 51 HE21 0.09 0.01 0.02 -0.04 6.97 7.04 1n8iA1 GLN 51 HE22 0.05 -0.05 0.03 -0.04 7.69 7.67 1n8iA1 ALA 52 H -0.11 0.56 -0.15 -0.55 8.40 8.15 1n8iA1 ALA 52 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 1n8iA1 ALA 52 HB3 -0.09 0.05 0.14 -0.04 1.41 1.46 1n8iA1 LEU 53 H -0.28 0.61 -0.19 -0.55 8.37 7.96 1n8iA1 LEU 53 HA -0.14 0.01 0.45 -0.75 4.35 3.92 1n8iA1 LEU 53 HB2 -0.42 0.19 0.18 -0.04 1.64 1.55 1n8iA1 LEU 53 HB3 -0.21 -0.11 0.03 -0.04 1.64 1.31 1n8iA1 LEU 53 HG -0.40 0.21 0.05 -0.04 1.64 1.47 1n8iA1 LEU 53 HD13 -0.69 -0.03 -0.05 -0.04 0.93 0.11 1n8iA1 LEU 53 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.61 1n8iA1 LEU 54 H -0.15 0.47 -0.15 -0.55 8.37 8.00 1n8iA1 LEU 54 HA -0.05 -0.04 0.46 -0.75 4.35 3.97 1n8iA1 LEU 54 HB2 0.00 0.16 0.20 -0.04 1.64 1.96 1n8iA1 LEU 54 HB3 0.02 -0.08 0.07 -0.04 1.64 1.61 1n8iA1 LEU 54 HG -0.16 0.24 0.11 -0.04 1.64 1.79 1n8iA1 LEU 54 HD13 0.16 0.03 0.07 -0.04 0.93 1.14 1n8iA1 LEU 54 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.69 1n8iA1 ASN 55 H -0.04 0.57 -0.13 -0.55 8.53 8.39 1n8iA1 ASN 55 HA -0.01 -0.01 0.47 -0.75 4.76 4.46 1n8iA1 ASN 55 HB2 -0.03 0.17 0.16 -0.04 2.88 3.14 1n8iA1 ASN 55 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.74 1n8iA1 ASN 55 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.83 1n8iA1 ASN 55 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.64 1n8iA1 ALA 56 H -0.05 0.48 -0.22 -0.55 8.40 8.06 1n8iA1 ALA 56 HA -0.02 0.02 0.45 -0.75 4.34 4.03 1n8iA1 ALA 56 HB3 -0.05 0.06 0.13 -0.04 1.41 1.51 1n8iA1 ARG 57 H -0.06 0.40 -0.18 -0.55 8.46 8.08 1n8iA1 ARG 57 HA -0.05 0.02 0.44 -0.75 4.34 4.00 1n8iA1 ARG 57 HB2 -0.08 0.15 0.18 -0.04 1.90 2.11 1n8iA1 ARG 57 HB3 -0.17 -0.08 0.03 -0.04 1.80 1.54 1n8iA1 ARG 57 HG2 -0.22 -0.05 0.07 -0.04 1.67 1.43 1n8iA1 ARG 57 HG3 -0.10 0.29 0.15 -0.04 1.67 1.96 1n8iA1 ARG 57 HD2 -0.09 0.02 0.04 -0.04 3.22 3.14 1n8iA1 ARG 57 HD3 -0.48 -0.05 0.00 -0.04 3.22 2.65 1n8iA1 ASP 58 H -0.02 0.45 -0.10 -0.55 8.40 8.19 1n8iA1 ASP 58 HA 0.02 -0.01 0.42 -0.75 4.63 4.30 1n8iA1 ASP 58 HB2 0.01 0.14 0.17 -0.04 2.71 2.99 1n8iA1 ASP 58 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 1n8iA1 GLU 59 H 0.00 0.56 -0.15 -0.55 8.60 8.47 1n8iA1 GLU 59 HA 0.02 -0.01 0.45 -0.75 4.29 4.01 1n8iA1 GLU 59 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 1n8iA1 GLU 59 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 1n8iA1 GLU 59 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1n8iA1 GLU 59 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1n8iA1 LEU 60 H 0.02 0.59 -0.07 -0.55 8.37 8.36 1n8iA1 LEU 60 HA 0.02 0.04 0.48 -0.75 4.35 4.14 1n8iA1 LEU 60 HB2 0.07 0.07 0.21 -0.04 1.64 1.94 1n8iA1 LEU 60 HB3 0.16 -0.08 0.02 -0.04 1.64 1.70 1n8iA1 LEU 60 HG 0.01 0.09 0.10 -0.04 1.64 1.79 1n8iA1 LEU 60 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 1n8iA1 LEU 60 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1n8iA1 GLN 61 H 0.05 0.61 -0.05 -0.55 8.47 8.53 1n8iA1 GLN 61 HA 0.09 0.02 0.47 -0.75 4.36 4.18 1n8iA1 GLN 61 HB2 0.08 -0.01 0.15 -0.04 2.15 2.33 1n8iA1 GLN 61 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1n8iA1 GLN 61 HG2 0.16 -0.07 0.03 -0.04 2.40 2.48 1n8iA1 GLN 61 HG3 0.07 0.01 -0.01 -0.04 2.39 2.42 1n8iA1 GLN 61 HE21 0.06 0.38 0.26 -0.04 6.97 7.62 1n8iA1 GLN 61 HE22 0.05 -0.12 0.16 -0.04 7.69 7.74 1n8iA1 ALA 62 H 0.06 0.53 -0.23 -0.55 8.40 8.21 1n8iA1 ALA 62 HA 0.06 0.02 0.50 -0.75 4.34 4.17 1n8iA1 ALA 62 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1n8iA1 GLN 63 H 0.08 0.50 -0.08 -0.55 8.47 8.43 1n8iA1 GLN 63 HA 0.16 -0.00 0.44 -0.75 4.36 4.21 1n8iA1 GLN 63 HB2 0.10 0.13 0.17 -0.04 2.15 2.51 1n8iA1 GLN 63 HB3 0.30 -0.06 0.07 -0.04 2.02 2.28 1n8iA1 GLN 63 HG2 0.10 -0.09 0.06 -0.04 2.40 2.43 1n8iA1 GLN 63 HG3 0.06 0.39 0.19 -0.04 2.39 3.00 1n8iA1 GLN 63 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1n8iA1 GLN 63 HE22 0.01 0.06 -0.24 -0.04 7.69 7.47 1n8iA1 ILE 64 H 0.14 0.46 -0.17 -0.55 8.25 8.13 1n8iA1 ILE 64 HA 0.33 0.01 0.49 -0.75 4.18 4.25 1n8iA1 ILE 64 HB 0.10 0.08 0.20 -0.04 1.89 2.22 1n8iA1 ILE 64 HG12 -0.05 -0.06 0.01 -0.04 1.49 1.35 1n8iA1 ILE 64 HG13 -0.03 0.12 0.06 -0.04 1.21 1.32 1n8iA1 ILE 64 HG23 0.18 -0.01 -0.04 -0.04 0.93 1.02 1n8iA1 ILE 64 HD13 -0.34 -0.03 -0.05 -0.04 0.88 0.43 1n8iA1 ASP 65 H 0.13 0.60 -0.04 -0.55 8.40 8.54 1n8iA1 ASP 65 HA 0.18 -0.02 0.43 -0.75 4.63 4.47 1n8iA1 ASP 65 HB2 0.08 0.10 0.22 -0.04 2.71 3.07 1n8iA1 ASP 65 HB3 0.06 -0.06 0.03 -0.04 2.70 2.69 1n8iA1 LYS 66 H 0.11 0.50 -0.23 -0.55 8.42 8.25 1n8iA1 LYS 66 HA 0.04 0.00 0.43 -0.75 4.32 4.04 1n8iA1 LYS 66 HB2 0.10 0.13 0.16 -0.04 1.87 2.22 1n8iA1 LYS 66 HB3 0.03 -0.07 0.00 -0.04 1.79 1.71 1n8iA1 LYS 66 HG2 0.04 -0.07 0.03 -0.04 1.46 1.41 1n8iA1 LYS 66 HG3 0.07 0.27 0.11 -0.04 1.46 1.86 1n8iA1 LYS 66 HD2 0.07 -0.00 -0.06 -0.04 1.69 1.66 1n8iA1 LYS 66 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 1n8iA1 LYS 66 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1n8iA1 LYS 66 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1n8iA1 TRP 67 H 0.17 0.56 -0.08 -0.55 7.97 8.08 1n8iA1 TRP 67 HA -0.32 -0.05 0.38 -0.75 4.62 3.88 1n8iA1 TRP 67 HB2 -0.79 0.06 0.17 -0.04 3.23 2.63 1n8iA1 TRP 67 HB3 -0.45 0.10 0.15 -0.04 3.23 3.00 1n8iA1 TRP 67 HD1 -1.30 -0.03 0.02 -0.04 7.22 5.87 1n8iA1 TRP 67 HE1 -0.32 -0.05 -0.07 -0.04 10.20 9.73 1n8iA1 TRP 67 HE3 -1.00 0.09 -0.21 -0.04 7.59 6.42 1n8iA1 TRP 67 HZ2 0.01 -0.10 -0.27 -0.04 7.44 7.04 1n8iA1 TRP 67 HZ3 -0.12 0.01 -0.02 -0.04 7.13 6.97 1n8iA1 TRP 67 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.07 1n8iA1 HIS 68 H 0.17 0.43 -0.29 -0.55 8.41 8.17 1n8iA1 HIS 68 HA -0.10 0.03 0.46 -0.75 4.63 4.27 1n8iA1 HIS 68 HB2 0.10 0.06 0.01 -0.04 3.26 3.40 1n8iA1 HIS 68 HB3 0.06 0.14 -0.33 -0.04 3.20 3.03 1n8iA1 HIS 68 HD2 0.15 0.03 -0.08 -0.04 6.97 7.02 1n8iA1 HIS 68 HE1 0.02 -0.06 0.01 -0.04 7.75 7.68 1n8iA1 ARG 69 H 0.06 0.32 -0.14 -0.55 8.46 8.15 1n8iA1 ARG 69 HA 0.00 0.06 0.50 -0.75 4.34 4.14 1n8iA1 ARG 69 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 1n8iA1 ARG 69 HB3 -0.01 -0.12 0.07 -0.04 1.80 1.70 1n8iA1 ARG 69 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 1n8iA1 ARG 69 HG3 0.07 0.41 0.15 -0.04 1.67 2.26 1n8iA1 ARG 69 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 1n8iA1 ARG 69 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 1n8iA1 ARG 70 H -0.15 0.51 -0.25 -0.55 8.46 8.02 1n8iA1 ARG 70 HA -0.11 0.02 0.32 -0.75 4.34 3.82 1n8iA1 ARG 70 HB2 -0.31 0.14 0.09 -0.04 1.90 1.79 1n8iA1 ARG 70 HB3 -0.18 -0.10 0.06 -0.04 1.80 1.54 1n8iA1 ARG 70 HG2 -0.08 -0.08 -0.02 -0.04 1.67 1.45 1n8iA1 ARG 70 HG3 -0.09 0.23 0.00 -0.04 1.67 1.77 1n8iA1 ARG 70 HD2 -0.13 0.02 -0.07 -0.04 3.22 3.00 1n8iA1 ARG 70 HD3 -0.10 -0.06 -0.01 -0.04 3.22 3.01 1n8iA1 ASP 77 HA 0.08 -0.07 0.28 -0.75 4.63 4.16 1n8iA1 ASP 77 HB2 0.07 0.11 0.12 -0.04 2.71 2.96 1n8iA1 ASP 77 HB3 0.15 -0.01 0.16 -0.04 2.70 2.96 1n8iA1 MET 78 H 0.08 0.17 0.12 -0.55 8.47 8.29 1n8iA1 MET 78 HA 0.16 0.14 0.40 -0.75 4.52 4.46 1n8iA1 MET 78 HB2 0.07 0.09 0.12 -0.04 2.15 2.39 1n8iA1 MET 78 HB3 0.07 -0.04 0.10 -0.04 2.03 2.11 1n8iA1 MET 78 HG2 0.06 -0.02 -0.02 -0.04 2.63 2.62 1n8iA1 MET 78 HG3 0.07 -0.03 -0.17 -0.04 2.56 2.38 1n8iA1 MET 78 HE3 0.08 0.06 -0.12 -0.04 2.10 2.07 1n8iA1 ASP 79 H 0.08 0.10 -0.15 -0.55 8.40 7.88 1n8iA1 ASP 79 HA 0.05 0.08 0.42 -0.75 4.63 4.44 1n8iA1 ASP 79 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 1n8iA1 ASP 79 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 1n8iA1 ALA 80 H 0.14 0.14 -0.24 -0.55 8.40 7.89 1n8iA1 ALA 80 HA 0.14 0.05 0.44 -0.75 4.34 4.21 1n8iA1 ALA 80 HB3 0.25 0.06 0.06 -0.04 1.41 1.74 1n8iA1 TYR 81 H 0.27 0.55 -0.07 -0.55 8.29 8.48 1n8iA1 TYR 81 HA -0.62 0.07 0.41 -0.75 4.56 3.66 1n8iA1 TYR 81 HB2 -0.05 0.12 0.06 -0.04 3.06 3.15 1n8iA1 TYR 81 HB3 -0.07 -0.01 0.14 -0.04 2.98 3.00 1n8iA1 TYR 81 HD2 -1.07 -0.00 -0.02 -0.04 7.15 6.02 1n8iA1 TYR 81 HE2 -0.29 0.03 -0.01 -0.04 6.85 6.54 1n8iA1 ARG 82 H 0.05 0.63 -0.08 -0.55 8.46 8.50 1n8iA1 ARG 82 HA -0.26 0.01 0.37 -0.75 4.34 3.70 1n8iA1 ARG 82 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1n8iA1 ARG 82 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 1n8iA1 ARG 82 HG2 -0.05 0.02 -0.15 -0.04 1.67 1.45 1n8iA1 ARG 82 HG3 -0.05 -0.02 -0.02 -0.04 1.67 1.55 1n8iA1 ARG 82 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.06 1n8iA1 ARG 82 HD3 0.01 0.02 -0.05 -0.04 3.22 3.15 1n8iA1 GLN 83 H -0.00 0.45 -0.32 -0.55 8.47 8.05 1n8iA1 GLN 83 HA -0.03 0.00 0.41 -0.75 4.36 3.99 1n8iA1 GLN 83 HB2 0.04 0.29 0.23 -0.04 2.15 2.67 1n8iA1 GLN 83 HB3 0.07 0.07 0.07 -0.04 2.02 2.18 1n8iA1 GLN 83 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1n8iA1 GLN 83 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 1n8iA1 GLN 83 HE21 0.00 -0.00 0.01 -0.04 6.97 6.95 1n8iA1 GLN 83 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1n8iA1 PHE 84 H 0.02 0.56 -0.18 -0.55 8.34 8.18 1n8iA1 PHE 84 HA -0.12 -0.02 0.44 -0.75 4.62 4.17 1n8iA1 PHE 84 HB2 -0.17 0.02 0.13 -0.04 3.15 3.09 1n8iA1 PHE 84 HB3 -0.70 0.19 0.26 -0.04 3.06 2.76 1n8iA1 PHE 84 HD2 -0.61 -0.00 0.01 -0.04 7.28 6.63 1n8iA1 PHE 84 HE2 -0.16 -0.02 -0.06 -0.04 7.38 7.10 1n8iA1 PHE 84 HZ -0.01 0.01 -0.30 -0.04 7.32 6.98 1n8iA1 LEU 85 H -0.50 0.69 -0.01 -0.55 8.37 8.01 1n8iA1 LEU 85 HA -0.74 -0.01 0.35 -0.75 4.35 3.19 1n8iA1 LEU 85 HB2 -0.39 0.13 0.09 -0.04 1.64 1.43 1n8iA1 LEU 85 HB3 -0.29 -0.14 0.01 -0.04 1.64 1.18 1n8iA1 LEU 85 HG -1.25 0.24 0.01 -0.04 1.64 0.59 1n8iA1 LEU 85 HD13 -0.68 -0.02 -0.08 -0.04 0.93 0.11 1n8iA1 LEU 85 HD23 -1.05 -0.02 -0.03 -0.04 0.89 -0.25 1n8iA1 THR 86 H -0.20 0.42 -0.47 -0.55 8.28 7.47 1n8iA1 THR 86 HA -0.09 0.21 0.55 -0.75 4.39 4.30 1n8iA1 THR 86 HB -0.07 0.13 0.19 -0.04 4.32 4.52 1n8iA1 THR 86 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.07 1n8iA1 GLU 87 H -0.13 0.52 0.05 -0.55 8.60 8.49 1n8iA1 GLU 87 HA -0.05 0.01 0.44 -0.75 4.29 3.93 1n8iA1 GLU 87 HB2 -0.07 0.13 0.23 -0.04 2.09 2.34 1n8iA1 GLU 87 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1n8iA1 GLU 87 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 1n8iA1 GLU 87 HG3 0.04 -0.04 0.02 -0.04 2.34 2.31 1n8iA1 ILE 88 H -0.34 0.45 -0.18 -0.55 8.25 7.64 1n8iA1 ILE 88 HA -0.11 0.11 0.55 -0.75 4.18 3.97 1n8iA1 ILE 88 HB -0.18 -0.04 0.14 -0.04 1.89 1.77 1n8iA1 ILE 88 HG12 -0.63 0.17 0.05 -0.04 1.49 1.04 1n8iA1 ILE 88 HG13 -0.22 -0.13 -0.19 -0.04 1.21 0.62 1n8iA1 ILE 88 HG23 -0.44 0.03 -0.00 -0.04 0.93 0.47 1n8iA1 ILE 88 HD13 -0.71 -0.02 -0.03 -0.04 0.88 0.08 1n8iA1 GLY 89 H -0.11 0.43 -0.65 -0.55 8.43 7.56 1n8iA1 GLY 89 HA2 -0.05 0.08 0.20 -0.51 4.01 3.73 1n8iA1 GLY 89 HA3 -0.05 0.02 0.41 -0.51 4.01 3.88 1n8iA1 TYR 90 H -0.04 0.31 -0.20 -0.55 8.29 7.81 1n8iA1 TYR 90 HA -0.10 0.01 0.44 -0.75 4.56 4.16 1n8iA1 TYR 90 HB2 -0.23 0.00 0.04 -0.04 3.06 2.83 1n8iA1 TYR 90 HB3 -0.26 0.03 0.15 -0.04 2.98 2.86 1n8iA1 TYR 90 HD2 -0.12 0.04 -0.18 -0.04 7.15 6.84 1n8iA1 TYR 90 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1n8iA1 LEU 91 H 0.02 0.44 -0.15 -0.55 8.37 8.13 1n8iA1 LEU 91 HA -0.01 0.09 0.64 -0.75 4.35 4.32 1n8iA1 LEU 91 HB2 0.04 -0.07 -0.09 -0.04 1.64 1.47 1n8iA1 LEU 91 HB3 -0.05 -0.02 -0.11 -0.04 1.64 1.42 1n8iA1 LEU 91 HG -0.02 0.08 -0.23 -0.04 1.64 1.43 1n8iA1 LEU 91 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1n8iA1 LEU 91 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.74 1n8iA1 LEU 92 H -0.03 0.13 0.04 -0.55 8.37 7.96 1n8iA1 LEU 92 HA -0.02 0.18 0.70 -0.75 4.35 4.45 1n8iA1 LEU 92 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.58 1n8iA1 LEU 92 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 1n8iA1 LEU 92 HG -0.05 0.07 -0.17 -0.04 1.64 1.45 1n8iA1 LEU 92 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.85 1n8iA1 LEU 92 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.72 1n8iA1 PRO 93 HA 0.00 0.01 0.42 -0.51 4.44 4.36 1n8iA1 PRO 93 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 1n8iA1 PRO 93 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1n8iA1 PRO 93 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1n8iA1 PRO 93 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1n8iA1 PRO 93 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1n8iA1 PRO 93 HD3 -0.02 0.18 0.21 -0.04 3.65 3.98 1n8iA1 GLU 94 H 0.02 0.06 0.15 -0.55 8.60 8.28 1n8iA1 GLU 94 HA 0.05 0.07 0.56 -0.75 4.29 4.21 1n8iA1 GLU 94 HB2 0.04 -0.05 0.13 -0.04 2.09 2.17 1n8iA1 GLU 94 HB3 0.04 -0.03 0.12 -0.04 1.99 2.07 1n8iA1 GLU 94 HG2 0.06 0.26 -0.08 -0.04 2.34 2.55 1n8iA1 GLU 94 HG3 0.07 -0.09 0.04 -0.04 2.34 2.31 1n8iA1 PRO 95 HA 0.04 0.04 0.43 -0.51 4.44 4.44 1n8iA1 PRO 95 HB2 0.04 0.11 0.02 -0.04 2.28 2.41 1n8iA1 PRO 95 HB3 0.02 -0.01 0.06 -0.04 2.02 2.04 1n8iA1 PRO 95 HG2 0.18 0.12 -0.17 -0.04 2.03 2.12 1n8iA1 PRO 95 HG3 0.09 -0.05 -0.17 -0.04 2.03 1.87 1n8iA1 PRO 95 HD2 0.08 -0.03 0.17 -0.04 3.68 3.86 1n8iA1 PRO 95 HD3 0.05 0.20 0.19 -0.04 3.65 4.06 1n8iA1 ASP 96 H 0.05 0.04 0.10 -0.55 8.40 8.04 1n8iA1 ASP 96 HA 0.07 0.03 0.42 -0.75 4.63 4.40 1n8iA1 ASP 96 HB2 0.07 0.01 0.05 -0.04 2.71 2.80 1n8iA1 ASP 96 HB3 0.07 0.04 0.10 -0.04 2.70 2.86 1n8iA1 ASP 97 H 0.07 0.02 0.14 -0.55 8.40 8.08 1n8iA1 ASP 97 HA 0.05 0.08 0.40 -0.75 4.63 4.40 1n8iA1 ASP 97 HB2 0.04 -0.07 0.10 -0.04 2.71 2.74 1n8iA1 ASP 97 HB3 -0.00 0.10 0.03 -0.04 2.70 2.78 1n8iA1 PHE 98 H -0.23 0.33 0.22 -0.55 8.34 8.11 1n8iA1 PHE 98 HA 0.02 0.04 0.46 -0.75 4.62 4.39 1n8iA1 PHE 98 HB2 0.03 -0.02 0.07 -0.04 3.15 3.18 1n8iA1 PHE 98 HB3 0.02 0.11 -0.32 -0.04 3.06 2.83 1n8iA1 PHE 98 HD2 0.04 0.21 -0.33 -0.04 7.28 7.15 1n8iA1 PHE 98 HE2 0.06 -0.01 -0.18 -0.04 7.38 7.21 1n8iA1 PHE 98 HZ 0.07 -0.08 -0.18 -0.04 7.32 7.09 1n8iA1 THR 99 H 0.23 0.19 0.14 -0.55 8.28 8.29 1n8iA1 THR 99 HA -0.07 0.32 0.88 -0.75 4.39 4.76 1n8iA1 THR 99 HB 0.07 -0.09 0.07 -0.04 4.32 4.32 1n8iA1 THR 99 HG23 0.04 0.09 -0.02 -0.04 1.22 1.29 1n8iA1 ILE 100 H 0.11 0.58 0.24 -0.55 8.25 8.64 1n8iA1 ILE 100 HA 0.26 -0.05 0.49 -0.75 4.18 4.13 1n8iA1 ILE 100 HB 0.05 0.03 0.17 -0.04 1.89 2.10 1n8iA1 ILE 100 HG12 0.03 0.12 -0.02 -0.04 1.49 1.58 1n8iA1 ILE 100 HG13 -0.02 0.01 -0.28 -0.04 1.21 0.88 1n8iA1 ILE 100 HG23 0.28 0.00 0.00 -0.04 0.93 1.18 1n8iA1 ILE 100 HD13 -0.43 0.00 -0.20 -0.04 0.88 0.21 1n8iA1 THR 101 H 0.07 0.62 0.33 -0.55 8.28 8.75 1n8iA1 THR 101 HA 0.04 0.24 0.90 -0.75 4.39 4.80 1n8iA1 THR 101 HB 0.03 -0.05 0.14 -0.04 4.32 4.39 1n8iA1 THR 101 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 1n8iA1 THR 102 H 0.01 0.12 0.03 -0.55 8.28 7.88 1n8iA1 THR 102 HA 0.01 0.09 0.30 -0.75 4.39 4.04 1n8iA1 THR 102 HB -0.02 0.04 -0.05 -0.04 4.32 4.24 1n8iA1 THR 102 HG23 0.02 0.04 -0.40 -0.04 1.22 0.84 1n8iA1 SER 103 H 0.01 0.18 0.23 -0.55 8.46 8.33 1n8iA1 SER 103 HA 0.01 0.18 0.94 -0.75 4.49 4.87 1n8iA1 SER 103 HB2 0.01 -0.13 0.13 -0.04 3.95 3.92 1n8iA1 SER 103 HB3 0.01 0.11 -0.01 -0.04 3.93 4.00 1n8iA1 GLY 104 H 0.01 0.11 0.15 -0.55 8.43 8.16 1n8iA1 GLY 104 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 1n8iA1 GLY 104 HA3 0.00 0.18 0.45 -0.51 4.01 4.12 1n8iA1 VAL 105 H 0.04 0.10 -0.14 -0.55 8.24 7.69 1n8iA1 VAL 105 HA 0.20 0.12 0.73 -0.75 4.13 4.43 1n8iA1 VAL 105 HB 0.05 0.06 -0.02 -0.04 2.12 2.16 1n8iA1 VAL 105 HG13 0.06 0.04 -0.09 -0.04 0.97 0.94 1n8iA1 VAL 105 HG23 0.10 0.03 -0.30 -0.04 0.95 0.74 1n8iA1 ASP 106 H 0.18 0.13 0.12 -0.55 8.40 8.29 1n8iA1 ASP 106 HA 0.05 0.11 0.51 -0.75 4.63 4.54 1n8iA1 ASP 106 HB2 -0.01 0.04 0.13 -0.04 2.71 2.82 1n8iA1 ASP 106 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 1n8iA1 ALA 107 H 0.03 0.18 0.20 -0.55 8.40 8.25 1n8iA1 ALA 107 HA 0.01 0.11 0.39 -0.75 4.34 4.09 1n8iA1 ALA 107 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1n8iA1 GLU 108 H 0.00 0.07 -0.22 -0.55 8.60 7.91 1n8iA1 GLU 108 HA -0.00 0.09 0.36 -0.75 4.29 3.98 1n8iA1 GLU 108 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.95 1n8iA1 GLU 108 HB3 0.01 0.07 -0.08 -0.04 1.99 1.95 1n8iA1 GLU 108 HG2 0.01 0.20 0.14 -0.04 2.34 2.64 1n8iA1 GLU 108 HG3 -0.00 0.01 0.07 -0.04 2.34 2.39 1n8iA1 ILE 109 H -0.02 0.25 -0.49 -0.55 8.25 7.44 1n8iA1 ILE 109 HA 0.07 0.22 0.78 -0.75 4.18 4.49 1n8iA1 ILE 109 HB -0.06 0.04 0.01 -0.04 1.89 1.83 1n8iA1 ILE 109 HG12 0.24 0.01 -0.17 -0.04 1.49 1.53 1n8iA1 ILE 109 HG13 -0.12 -0.10 -0.28 -0.04 1.21 0.67 1n8iA1 ILE 109 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 1n8iA1 ILE 109 HD13 -0.98 -0.02 -0.13 -0.04 0.88 -0.29 1n8iA1 THR 110 H 0.01 0.25 -0.05 -0.55 8.28 7.94 1n8iA1 THR 110 HA 0.02 0.10 -0.01 -0.75 4.39 3.74 1n8iA1 THR 110 HB 0.01 0.27 -0.15 -0.04 4.32 4.41 1n8iA1 THR 110 HG23 0.02 0.09 -0.11 -0.04 1.22 1.18 1n8iA1 THR 111 H 0.01 0.32 -0.10 -0.55 8.28 7.97 1n8iA1 THR 111 HA 0.01 0.20 1.06 -0.75 4.39 4.91 1n8iA1 THR 111 HB 0.01 0.01 0.05 -0.04 4.32 4.34 1n8iA1 THR 111 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1n8iA1 THR 112 H -0.00 0.35 0.04 -0.55 8.28 8.12 1n8iA1 THR 112 HA -0.03 0.04 0.53 -0.75 4.39 4.18 1n8iA1 THR 112 HB -0.03 0.06 0.09 -0.04 4.32 4.39 1n8iA1 THR 112 HG23 -0.08 0.02 -0.17 -0.04 1.22 0.95 1n8iA1 ALA 113 H -0.04 0.18 0.25 -0.55 8.40 8.24 1n8iA1 ALA 113 HA -0.05 0.33 0.92 -0.75 4.34 4.79 1n8iA1 ALA 113 HB3 0.11 -0.03 0.17 -0.04 1.41 1.62 1n8iA1 GLY 114 H -0.35 0.55 0.38 -0.55 8.43 8.46 1n8iA1 GLY 114 HA2 -1.60 0.02 0.45 -0.51 4.01 2.37 1n8iA1 GLY 114 HA3 -0.49 0.08 0.38 -0.51 4.01 3.46 1n8iA1 PRO 115 HA 0.15 -0.01 0.48 -0.51 4.44 4.54 1n8iA1 PRO 115 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 1n8iA1 PRO 115 HB3 0.19 -0.11 0.02 -0.04 2.02 2.08 1n8iA1 PRO 115 HG2 -0.04 0.23 0.07 -0.04 2.03 2.25 1n8iA1 PRO 115 HG3 -0.07 -0.06 -0.17 -0.04 2.03 1.70 1n8iA1 PRO 115 HD2 -0.26 0.47 0.33 -0.04 3.68 4.18 1n8iA1 PRO 115 HD3 -0.62 0.11 0.23 -0.04 3.65 3.33 1n8iA1 GLN 116 H 0.15 0.58 0.27 -0.55 8.47 8.93 1n8iA1 GLN 116 HA -0.04 0.34 0.89 -0.75 4.36 4.79 1n8iA1 GLN 116 HB2 0.03 0.10 -0.14 -0.04 2.15 2.09 1n8iA1 GLN 116 HB3 0.22 -0.13 -0.14 -0.04 2.02 1.93 1n8iA1 GLN 116 HG2 -0.38 -0.12 -0.39 -0.04 2.40 1.47 1n8iA1 GLN 116 HG3 -0.15 0.12 -0.28 -0.04 2.39 2.04 1n8iA1 GLN 116 HE21 -0.39 -0.02 -0.25 -0.04 6.97 6.28 1n8iA1 GLN 116 HE22 -0.24 0.08 -0.25 -0.04 7.69 7.24 1n8iA1 LEU 117 H -0.08 0.59 0.20 -0.55 8.37 8.53 1n8iA1 LEU 117 HA -0.10 0.11 0.73 -0.75 4.35 4.33 1n8iA1 LEU 117 HB2 -0.04 -0.00 -0.07 -0.04 1.64 1.49 1n8iA1 LEU 117 HB3 -0.05 0.07 0.00 -0.04 1.64 1.62 1n8iA1 LEU 117 HG -0.06 0.01 -0.34 -0.04 1.64 1.21 1n8iA1 LEU 117 HD13 -0.04 0.03 -0.29 -0.04 0.93 0.59 1n8iA1 LEU 117 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 1n8iA1 VAL 118 H -0.18 0.39 0.21 -0.55 8.24 8.12 1n8iA1 VAL 118 HA -0.32 0.19 0.95 -0.75 4.13 4.19 1n8iA1 VAL 118 HB -0.26 -0.01 0.01 -0.04 2.12 1.82 1n8iA1 VAL 118 HG13 -0.31 -0.02 -0.12 -0.04 0.97 0.47 1n8iA1 VAL 118 HG23 -1.37 0.01 -0.21 -0.04 0.95 -0.67 1n8iA1 VAL 119 H -0.10 0.59 0.24 -0.55 8.24 8.41 1n8iA1 VAL 119 HA -0.01 0.20 0.76 -0.75 4.13 4.33 1n8iA1 VAL 119 HB -0.01 0.04 -0.38 -0.04 2.12 1.73 1n8iA1 VAL 119 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 1n8iA1 VAL 119 HG23 0.11 0.05 -0.32 -0.04 0.95 0.75 1n8iA1 PRO 120 HA -0.05 0.02 0.45 -0.51 4.44 4.35 1n8iA1 PRO 120 HB2 0.02 -0.06 0.14 -0.04 2.28 2.34 1n8iA1 PRO 120 HB3 -0.02 0.14 0.02 -0.04 2.02 2.12 1n8iA1 PRO 120 HG2 0.18 0.09 0.10 -0.04 2.03 2.36 1n8iA1 PRO 120 HG3 0.07 0.02 0.03 -0.04 2.03 2.12 1n8iA1 PRO 120 HD2 0.25 0.10 0.19 -0.04 3.68 4.17 1n8iA1 PRO 120 HD3 0.07 0.19 0.17 -0.04 3.65 4.04 1n8iA1 VAL 121 H -0.21 0.59 0.29 -0.55 8.24 8.37 1n8iA1 VAL 121 HA -0.09 0.14 0.30 -0.75 4.13 3.72 1n8iA1 VAL 121 HB -0.38 -0.08 -0.18 -0.04 2.12 1.43 1n8iA1 VAL 121 HG13 -1.24 0.02 -0.18 -0.04 0.97 -0.47 1n8iA1 VAL 121 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 1n8iA1 LEU 122 H -0.19 0.02 -0.32 -0.55 8.37 7.33 1n8iA1 LEU 122 HA -0.17 0.17 0.43 -0.75 4.35 4.02 1n8iA1 LEU 122 HB2 -0.18 -0.09 0.05 -0.04 1.64 1.37 1n8iA1 LEU 122 HB3 -0.17 0.07 0.01 -0.04 1.64 1.51 1n8iA1 LEU 122 HG -0.17 0.02 -0.00 -0.04 1.64 1.45 1n8iA1 LEU 122 HD13 -0.25 -0.01 -0.10 -0.04 0.93 0.53 1n8iA1 LEU 122 HD23 -0.19 -0.03 0.03 -0.04 0.89 0.66 1n8iA1 ASN 123 H -0.11 0.32 -0.44 -0.55 8.53 7.76 1n8iA1 ASN 123 HA -0.20 0.17 0.83 -0.75 4.76 4.81 1n8iA1 ASN 123 HB2 -0.31 0.04 0.05 -0.04 2.88 2.61 1n8iA1 ASN 123 HB3 -0.17 0.08 0.20 -0.04 2.79 2.86 1n8iA1 ASN 123 HD21 -1.36 0.03 0.04 -0.04 7.03 5.70 1n8iA1 ASN 123 HD22 -0.87 0.06 0.05 -0.04 7.74 6.94 1n8iA1 ALA 124 H -0.09 0.28 0.03 -0.55 8.40 8.07 1n8iA1 ALA 124 HA 0.00 0.12 0.25 -0.75 4.34 3.96 1n8iA1 ALA 124 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1n8iA1 ARG 125 H -0.07 0.08 -0.16 -0.55 8.46 7.76 1n8iA1 ARG 125 HA 0.05 0.16 0.32 -0.75 4.34 4.11 1n8iA1 ARG 125 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.82 1n8iA1 ARG 125 HB3 0.09 0.07 -0.01 -0.04 1.80 1.91 1n8iA1 ARG 125 HG2 -0.01 0.05 0.03 -0.04 1.67 1.69 1n8iA1 ARG 125 HG3 -0.08 -0.06 0.07 -0.04 1.67 1.56 1n8iA1 ARG 125 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1n8iA1 ARG 125 HD3 0.02 0.07 0.01 -0.04 3.22 3.28 1n8iA1 PHE 126 H 0.06 0.06 -0.18 -0.55 8.34 7.72 1n8iA1 PHE 126 HA 0.00 0.02 0.36 -0.75 4.62 4.25 1n8iA1 PHE 126 HB2 -0.02 0.14 0.14 -0.04 3.15 3.37 1n8iA1 PHE 126 HB3 -0.01 -0.00 0.00 -0.04 3.06 3.01 1n8iA1 PHE 126 HD2 -0.01 -0.03 0.00 -0.04 7.28 7.20 1n8iA1 PHE 126 HE2 -0.00 0.03 0.02 -0.04 7.38 7.39 1n8iA1 PHE 126 HZ -0.00 0.03 0.03 -0.04 7.32 7.33 1n8iA1 ALA 127 H 0.12 0.63 -0.19 -0.55 8.40 8.41 1n8iA1 ALA 127 HA 0.09 -0.06 0.22 -0.75 4.34 3.84 1n8iA1 ALA 127 HB3 0.07 0.04 -0.06 -0.04 1.41 1.42 1n8iA1 LEU 128 H 0.08 0.56 -0.28 -0.55 8.37 8.18 1n8iA1 LEU 128 HA 0.06 0.05 0.40 -0.75 4.35 4.10 1n8iA1 LEU 128 HB2 0.06 0.09 0.06 -0.04 1.64 1.81 1n8iA1 LEU 128 HB3 0.05 0.01 -0.22 -0.04 1.64 1.44 1n8iA1 LEU 128 HG 0.05 0.02 -0.10 -0.04 1.64 1.57 1n8iA1 LEU 128 HD13 0.03 -0.02 -0.34 -0.04 0.93 0.55 1n8iA1 LEU 128 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1n8iA1 ASN 129 H 0.09 0.58 -0.07 -0.55 8.53 8.59 1n8iA1 ASN 129 HA 0.05 0.05 0.37 -0.75 4.76 4.48 1n8iA1 ASN 129 HB2 0.07 0.09 0.15 -0.04 2.88 3.14 1n8iA1 ASN 129 HB3 0.02 -0.10 -0.01 -0.04 2.79 2.66 1n8iA1 ASN 129 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.00 1n8iA1 ASN 129 HD22 0.07 -0.07 -0.06 -0.04 7.74 7.64 1n8iA1 ALA 130 H 0.06 0.58 -0.30 -0.55 8.40 8.20 1n8iA1 ALA 130 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 1n8iA1 ALA 130 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 1n8iA1 ALA 131 H 0.07 0.52 -0.17 -0.55 8.40 8.27 1n8iA1 ALA 131 HA 0.08 0.03 0.41 -0.75 4.34 4.10 1n8iA1 ALA 131 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 1n8iA1 ASN 132 H 0.06 0.51 -0.22 -0.55 8.53 8.34 1n8iA1 ASN 132 HA 0.10 0.19 0.63 -0.75 4.76 4.93 1n8iA1 ASN 132 HB2 0.06 0.05 0.13 -0.04 2.88 3.08 1n8iA1 ASN 132 HB3 0.08 -0.06 0.19 -0.04 2.79 2.95 1n8iA1 ASN 132 HD21 0.04 0.31 0.06 -0.04 7.03 7.40 1n8iA1 ASN 132 HD22 0.05 -0.11 -0.06 -0.04 7.74 7.57 1n8iA1 ALA 133 H 0.05 0.24 -0.72 -0.55 8.40 7.42 1n8iA1 ALA 133 HA 0.05 0.07 0.35 -0.75 4.34 4.05 1n8iA1 ALA 133 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1n8iA1 ARG 134 H 0.06 0.23 -0.80 -0.55 8.46 7.41 1n8iA1 ARG 134 HA -0.17 0.18 0.16 -0.75 4.34 3.76 1n8iA1 ARG 134 HB2 0.02 -0.00 -0.50 -0.04 1.90 1.37 1n8iA1 ARG 134 HB3 0.19 0.11 -0.38 -0.04 1.80 1.67 1n8iA1 ARG 134 HG2 0.08 0.13 -0.37 -0.04 1.67 1.47 1n8iA1 ARG 134 HG3 -0.88 -0.10 -0.30 -0.04 1.67 0.35 1n8iA1 ARG 134 HD2 -0.36 -0.17 -0.25 -0.04 3.22 2.41 1n8iA1 ARG 134 HD3 -0.11 0.14 -0.09 -0.04 3.22 3.13 1n8iA1 TRP 135 H 0.21 0.46 -0.25 -0.55 7.97 7.84 1n8iA1 TRP 135 HA 0.03 0.25 0.87 -0.75 4.62 5.02 1n8iA1 TRP 135 HB2 0.02 0.02 0.00 -0.04 3.23 3.24 1n8iA1 TRP 135 HB3 0.03 -0.11 -0.11 -0.04 3.23 2.99 1n8iA1 TRP 135 HD1 0.03 0.11 -0.18 -0.04 7.22 7.14 1n8iA1 TRP 135 HE1 0.04 0.67 0.07 -0.04 10.20 10.94 1n8iA1 TRP 135 HE3 0.07 -0.08 -0.34 -0.04 7.59 7.20 1n8iA1 TRP 135 HZ2 -0.01 0.03 -0.11 -0.04 7.44 7.30 1n8iA1 TRP 135 HZ3 0.09 -0.06 -0.27 -0.04 7.13 6.85 1n8iA1 TRP 135 HH2 -0.19 -0.03 -0.11 -0.04 7.19 6.82 1n8iA1 GLY 136 H 0.15 0.54 0.23 -0.55 8.43 8.80 1n8iA1 GLY 136 HA2 0.09 0.13 0.77 -0.51 4.01 4.49 1n8iA1 GLY 136 HA3 0.05 0.05 0.25 -0.51 4.01 3.85 1n8iA1 SER 137 H 0.05 0.17 0.13 -0.55 8.46 8.26 1n8iA1 SER 137 HA 0.03 0.12 0.57 -0.75 4.49 4.45 1n8iA1 SER 137 HB2 0.01 0.13 0.10 -0.04 3.95 4.16 1n8iA1 SER 137 HB3 0.03 0.04 0.19 -0.04 3.93 4.16 1n8iA1 LEU 138 H 0.03 0.68 0.45 -0.55 8.37 8.98 1n8iA1 LEU 138 HA -0.01 0.12 0.49 -0.75 4.35 4.20 1n8iA1 LEU 138 HB2 -0.06 0.11 0.11 -0.04 1.64 1.76 1n8iA1 LEU 138 HB3 0.09 0.02 0.22 -0.04 1.64 1.92 1n8iA1 LEU 138 HG 0.03 -0.07 -0.18 -0.04 1.64 1.37 1n8iA1 LEU 138 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.71 1n8iA1 LEU 138 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 1n8iA1 TYR 139 H 0.25 0.06 0.03 -0.55 8.29 8.08 1n8iA1 TYR 139 HA 0.02 0.14 0.40 -0.75 4.56 4.37 1n8iA1 TYR 139 HB2 0.00 -0.08 0.14 -0.04 3.06 3.08 1n8iA1 TYR 139 HB3 0.01 0.07 -0.03 -0.04 2.98 2.99 1n8iA1 TYR 139 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.07 1n8iA1 TYR 139 HE2 0.05 0.08 -0.19 -0.04 6.85 6.75 1n8iA1 ASP 140 H 0.12 0.04 -0.26 -0.55 8.40 7.76 1n8iA1 ASP 140 HA 0.10 0.08 0.38 -0.75 4.63 4.44 1n8iA1 ASP 140 HB2 0.05 0.06 0.09 -0.04 2.71 2.86 1n8iA1 ASP 140 HB3 0.05 0.05 -0.02 -0.04 2.70 2.73 1n8iA1 ALA 141 H 0.04 0.39 -0.28 -0.55 8.40 8.00 1n8iA1 ALA 141 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1n8iA1 ALA 141 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1n8iA1 LEU 142 H -0.01 0.47 -0.29 -0.55 8.37 7.99 1n8iA1 LEU 142 HA -0.18 -0.00 0.53 -0.75 4.35 3.95 1n8iA1 LEU 142 HB2 -0.10 0.03 0.15 -0.04 1.64 1.68 1n8iA1 LEU 142 HB3 -0.26 -0.03 -0.04 -0.04 1.64 1.27 1n8iA1 LEU 142 HG -0.16 0.13 0.00 -0.04 1.64 1.57 1n8iA1 LEU 142 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1n8iA1 LEU 142 HD23 -0.66 -0.01 -0.10 -0.04 0.89 0.08 1n8iA1 TYR 143 H 0.12 0.63 0.03 -0.55 8.29 8.52 1n8iA1 TYR 143 HA -0.04 0.08 0.44 -0.75 4.56 4.28 1n8iA1 TYR 143 HB2 0.01 -0.00 0.11 -0.04 3.06 3.13 1n8iA1 TYR 143 HB3 0.03 -0.02 0.10 -0.04 2.98 3.06 1n8iA1 TYR 143 HD2 0.05 0.02 -0.23 -0.04 7.15 6.95 1n8iA1 TYR 143 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 1n8iA1 GLY 144 H 0.12 0.57 -0.09 -0.55 8.43 8.49 1n8iA1 GLY 144 HA2 0.10 0.06 0.47 -0.51 4.01 4.13 1n8iA1 GLY 144 HA3 0.08 -0.03 0.31 -0.51 4.01 3.87 1n8iA1 THR 145 H -0.04 0.24 -0.49 -0.55 8.28 7.44 1n8iA1 THR 145 HA -0.02 0.22 0.98 -0.75 4.39 4.82 1n8iA1 THR 145 HB -0.03 -0.27 0.19 -0.04 4.32 4.16 1n8iA1 THR 145 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.08 1n8iA1 ASP 146 H -0.03 0.08 0.17 -0.55 8.40 8.08 1n8iA1 ASP 146 HA -0.05 0.34 0.48 -0.75 4.63 4.65 1n8iA1 ASP 146 HB2 -0.01 0.01 0.12 -0.04 2.71 2.78 1n8iA1 ASP 146 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 1n8iA1 VAL 147 H -0.08 0.09 -0.45 -0.55 8.24 7.25 1n8iA1 VAL 147 HA -0.06 -0.06 0.32 -0.75 4.13 3.57 1n8iA1 VAL 147 HB -0.21 0.11 -0.00 -0.04 2.12 1.97 1n8iA1 VAL 147 HG13 -0.27 0.01 -0.09 -0.04 0.97 0.58 1n8iA1 VAL 147 HG23 -0.11 -0.02 -0.20 -0.04 0.95 0.57 1n8iA1 ILE 148 H -0.13 0.31 -0.38 -0.55 8.25 7.51 1n8iA1 ILE 148 HA -0.06 0.10 0.68 -0.75 4.18 4.14 1n8iA1 ILE 148 HB -0.16 0.17 0.15 -0.04 1.89 2.01 1n8iA1 ILE 148 HG12 -0.24 -0.06 -0.13 -0.04 1.49 1.02 1n8iA1 ILE 148 HG13 -0.16 -0.08 -0.22 -0.04 1.21 0.71 1n8iA1 ILE 148 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 1n8iA1 ILE 148 HD13 -0.17 0.00 -0.18 -0.04 0.88 0.49 1n8iA1 PRO 149 HA -0.04 -0.01 0.40 -0.51 4.44 4.28 1n8iA1 PRO 149 HB2 -0.02 -0.08 -0.04 -0.04 2.28 2.11 1n8iA1 PRO 149 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1n8iA1 PRO 149 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 1n8iA1 PRO 149 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1n8iA1 PRO 149 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1n8iA1 PRO 149 HD3 -0.00 0.26 0.11 -0.04 3.65 3.98 1n8iA1 GLU 150 H -0.04 0.08 0.09 -0.55 8.60 8.19 1n8iA1 GLU 150 HA -0.07 0.35 0.52 -0.75 4.29 4.34 1n8iA1 GLU 150 HB2 -0.04 -0.06 0.19 -0.04 2.09 2.15 1n8iA1 GLU 150 HB3 -0.05 -0.08 0.21 -0.04 1.99 2.03 1n8iA1 GLU 150 HG2 -0.11 0.17 0.10 -0.04 2.34 2.46 1n8iA1 GLU 150 HG3 -0.07 0.06 0.05 -0.04 2.34 2.34 1n8iA1 THR 151 H -0.04 0.41 -0.61 -0.55 8.28 7.50 1n8iA1 THR 151 HA -0.02 0.05 0.34 -0.75 4.39 4.01 1n8iA1 THR 151 HB -0.01 -0.08 0.10 -0.04 4.32 4.28 1n8iA1 THR 151 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1n8iA1 ASP 152 H -0.01 0.11 0.11 -0.55 8.40 8.05 1n8iA1 ASP 152 HA -0.02 0.03 0.40 -0.75 4.63 4.29 1n8iA1 ASP 152 HB2 -0.01 0.00 0.15 -0.04 2.71 2.82 1n8iA1 ASP 152 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 1n8iA1 GLY 153 H -0.02 0.13 0.17 -0.55 8.43 8.17 1n8iA1 GLY 153 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.85 1n8iA1 GLY 153 HA3 -0.02 0.14 0.52 -0.51 4.01 4.14 1n8iA1 ALA 154 H -0.04 0.50 -0.63 -0.55 8.40 7.69 1n8iA1 ALA 154 HA -0.07 0.05 0.84 -0.75 4.34 4.40 1n8iA1 ALA 154 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 1n8iA1 GLU 155 H -0.05 -0.05 -0.20 -0.55 8.60 7.75 1n8iA1 GLU 155 HA -0.09 0.17 0.66 -0.75 4.29 4.27 1n8iA1 GLU 155 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 1n8iA1 GLU 155 HB3 -0.04 0.14 0.04 -0.04 1.99 2.09 1n8iA1 GLU 155 HG2 -0.03 -0.01 -0.18 -0.04 2.34 2.08 1n8iA1 GLU 155 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 1n8iA1 LYS 156 H -0.07 0.12 0.17 -0.55 8.42 8.08 1n8iA1 LYS 156 HA -0.05 0.06 0.69 -0.75 4.32 4.26 1n8iA1 LYS 156 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.89 1n8iA1 LYS 156 HB3 0.03 0.07 0.02 -0.04 1.79 1.87 1n8iA1 LYS 156 HG2 -0.34 0.02 0.02 -0.04 1.46 1.12 1n8iA1 LYS 156 HG3 -0.17 -0.04 0.07 -0.04 1.46 1.29 1n8iA1 LYS 156 HD2 0.02 -0.07 0.01 -0.04 1.69 1.62 1n8iA1 LYS 156 HD3 -0.12 0.30 0.08 -0.04 1.68 1.90 1n8iA1 LYS 156 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1n8iA1 LYS 156 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.89 1n8iA1 GLY 157 H 0.06 0.20 0.16 -0.55 8.43 8.30 1n8iA1 GLY 157 HA2 0.02 0.19 0.82 -0.51 4.01 4.53 1n8iA1 GLY 157 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 1n8iA1 PRO 158 HA 0.04 0.10 0.46 -0.51 4.44 4.54 1n8iA1 PRO 158 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 1n8iA1 PRO 158 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1n8iA1 PRO 158 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1n8iA1 PRO 158 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1n8iA1 PRO 158 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1n8iA1 PRO 158 HD3 0.02 0.13 0.21 -0.04 3.65 3.98 1n8iA1 THR 159 H 0.05 0.06 -0.17 -0.55 8.28 7.67 1n8iA1 THR 159 HA 0.07 0.23 0.89 -0.75 4.39 4.84 1n8iA1 THR 159 HB 0.08 -0.03 0.09 -0.04 4.32 4.41 1n8iA1 THR 159 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1n8iA1 TYR 160 H 0.17 0.11 0.10 -0.55 8.29 8.12 1n8iA1 TYR 160 HA 0.04 0.06 0.36 -0.75 4.56 4.26 1n8iA1 TYR 160 HB2 -0.06 0.02 0.09 -0.04 3.06 3.07 1n8iA1 TYR 160 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.03 1n8iA1 TYR 160 HD2 -0.20 0.01 -0.09 -0.04 7.15 6.84 1n8iA1 TYR 160 HE2 -0.09 0.04 -0.08 -0.04 6.85 6.67 1n8iA1 ASN 161 H 0.04 0.20 0.16 -0.55 8.53 8.39 1n8iA1 ASN 161 HA -0.14 0.13 0.78 -0.75 4.76 4.78 1n8iA1 ASN 161 HB2 -0.02 0.14 0.15 -0.04 2.88 3.11 1n8iA1 ASN 161 HB3 -0.05 -0.03 0.20 -0.04 2.79 2.87 1n8iA1 ASN 161 HD21 -0.06 0.17 -0.09 -0.04 7.03 7.01 1n8iA1 ASN 161 HD22 -0.06 0.57 0.01 -0.04 7.74 8.22 1n8iA1 LYS 162 H -0.23 0.28 0.14 -0.55 8.42 8.05 1n8iA1 LYS 162 HA -0.38 0.07 0.33 -0.75 4.32 3.60 1n8iA1 LYS 162 HB2 -0.02 0.07 0.10 -0.04 1.87 1.98 1n8iA1 LYS 162 HB3 -0.06 -0.03 0.14 -0.04 1.79 1.80 1n8iA1 LYS 162 HG2 0.02 0.03 -0.02 -0.04 1.46 1.46 1n8iA1 LYS 162 HG3 0.00 -0.00 -0.26 -0.04 1.46 1.16 1n8iA1 LYS 162 HD2 0.10 -0.07 0.04 -0.04 1.69 1.72 1n8iA1 LYS 162 HD3 0.15 0.02 0.01 -0.04 1.68 1.82 1n8iA1 LYS 162 HE2 0.09 0.07 0.01 -0.04 2.99 3.11 1n8iA1 LYS 162 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 1n8iA1 VAL 163 H -0.10 0.12 -0.11 -0.55 8.24 7.60 1n8iA1 VAL 163 HA -0.03 0.08 0.41 -0.75 4.13 3.84 1n8iA1 VAL 163 HB -0.06 0.16 0.16 -0.04 2.12 2.33 1n8iA1 VAL 163 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.68 1n8iA1 VAL 163 HG23 -0.03 -0.01 0.05 -0.04 0.95 0.92 1n8iA1 ARG 164 H -0.10 0.11 -0.16 -0.55 8.46 7.76 1n8iA1 ARG 164 HA -0.08 0.08 0.42 -0.75 4.34 4.01 1n8iA1 ARG 164 HB2 -0.18 0.07 0.02 -0.04 1.90 1.77 1n8iA1 ARG 164 HB3 -0.12 0.01 0.10 -0.04 1.80 1.75 1n8iA1 ARG 164 HG2 -0.42 -0.12 -0.16 -0.04 1.67 0.93 1n8iA1 ARG 164 HG3 -0.27 0.07 0.06 -0.04 1.67 1.49 1n8iA1 ARG 164 HD2 -0.44 0.07 -0.17 -0.04 3.22 2.64 1n8iA1 ARG 164 HD3 -1.63 -0.13 -0.04 -0.04 3.22 1.38 1n8iA1 GLY 165 H -0.05 0.56 -0.16 -0.55 8.43 8.24 1n8iA1 GLY 165 HA2 0.28 -0.02 0.36 -0.51 4.01 4.12 1n8iA1 GLY 165 HA3 0.24 0.06 0.27 -0.51 4.01 4.06 1n8iA1 ASP 166 H 0.02 0.52 -0.24 -0.55 8.40 8.15 1n8iA1 ASP 166 HA 0.04 0.01 0.44 -0.75 4.63 4.36 1n8iA1 ASP 166 HB2 0.01 0.18 0.17 -0.04 2.71 3.03 1n8iA1 ASP 166 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 1n8iA1 LYS 167 H -0.00 0.45 -0.20 -0.55 8.42 8.11 1n8iA1 LYS 167 HA 0.03 -0.00 0.47 -0.75 4.32 4.06 1n8iA1 LYS 167 HB2 -0.03 0.20 0.16 -0.04 1.87 2.16 1n8iA1 LYS 167 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1n8iA1 LYS 167 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 1n8iA1 LYS 167 HG3 -0.02 0.12 0.04 -0.04 1.46 1.55 1n8iA1 LYS 167 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1n8iA1 LYS 167 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1n8iA1 LYS 167 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1n8iA1 LYS 167 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 1n8iA1 VAL 168 H -0.01 0.51 -0.14 -0.55 8.24 8.05 1n8iA1 VAL 168 HA -0.08 0.02 0.36 -0.75 4.13 3.68 1n8iA1 VAL 168 HB -0.09 0.18 0.18 -0.04 2.12 2.34 1n8iA1 VAL 168 HG13 -0.42 -0.03 -0.10 -0.04 0.97 0.38 1n8iA1 VAL 168 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 1n8iA1 ILE 169 H -0.09 0.60 -0.15 -0.55 8.25 8.06 1n8iA1 ILE 169 HA -0.17 -0.04 0.32 -0.75 4.18 3.54 1n8iA1 ILE 169 HB 0.02 0.15 0.17 -0.04 1.89 2.19 1n8iA1 ILE 169 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.31 1n8iA1 ILE 169 HG13 -0.08 0.28 0.06 -0.04 1.21 1.42 1n8iA1 ILE 169 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 1n8iA1 ILE 169 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.82 1n8iA1 ALA 170 H 0.04 0.64 -0.09 -0.55 8.40 8.44 1n8iA1 ALA 170 HA 0.07 -0.02 0.41 -0.75 4.34 4.04 1n8iA1 ALA 170 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1n8iA1 TYR 171 H 0.15 0.62 -0.25 -0.55 8.29 8.27 1n8iA1 TYR 171 HA 0.02 0.00 0.39 -0.75 4.56 4.21 1n8iA1 TYR 171 HB2 -0.02 0.14 0.12 -0.04 3.06 3.26 1n8iA1 TYR 171 HB3 -0.03 0.09 0.14 -0.04 2.98 3.14 1n8iA1 TYR 171 HD2 -0.02 0.01 -0.21 -0.04 7.15 6.88 1n8iA1 TYR 171 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.74 1n8iA1 ALA 172 H 0.17 0.59 -0.16 -0.55 8.40 8.46 1n8iA1 ALA 172 HA 0.25 0.03 0.41 -0.75 4.34 4.28 1n8iA1 ALA 172 HB3 0.24 0.02 0.02 -0.04 1.41 1.65 1n8iA1 ARG 173 H 0.12 0.56 -0.18 -0.55 8.46 8.41 1n8iA1 ARG 173 HA 0.09 0.01 0.38 -0.75 4.34 4.06 1n8iA1 ARG 173 HB2 0.09 0.15 0.15 -0.04 1.90 2.25 1n8iA1 ARG 173 HB3 0.13 -0.18 -0.07 -0.04 1.80 1.63 1n8iA1 ARG 173 HG2 0.15 0.18 -0.05 -0.04 1.67 1.90 1n8iA1 ARG 173 HG3 0.13 0.00 -0.09 -0.04 1.67 1.67 1n8iA1 ARG 173 HD2 0.27 -0.22 -0.32 -0.04 3.22 2.91 1n8iA1 ARG 173 HD3 0.21 -0.02 -0.13 -0.04 3.22 3.23 1n8iA1 LYS 174 H 0.04 0.59 -0.22 -0.55 8.42 8.28 1n8iA1 LYS 174 HA 0.01 -0.04 0.44 -0.75 4.32 3.97 1n8iA1 LYS 174 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1n8iA1 LYS 174 HB3 -0.11 0.25 0.16 -0.04 1.79 2.04 1n8iA1 LYS 174 HG2 -0.08 0.03 -0.20 -0.04 1.46 1.17 1n8iA1 LYS 174 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.35 1n8iA1 LYS 174 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 1n8iA1 LYS 174 HD3 -0.19 0.04 -0.01 -0.04 1.68 1.47 1n8iA1 LYS 174 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1n8iA1 LYS 174 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1n8iA1 PHE 175 H 0.12 0.38 -0.22 -0.55 8.34 8.06 1n8iA1 PHE 175 HA -0.09 0.05 0.36 -0.75 4.62 4.19 1n8iA1 PHE 175 HB2 -0.02 0.01 0.07 -0.04 3.15 3.17 1n8iA1 PHE 175 HB3 -0.03 0.13 0.19 -0.04 3.06 3.31 1n8iA1 PHE 175 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.10 1n8iA1 PHE 175 HE2 -0.14 0.02 -0.09 -0.04 7.38 7.12 1n8iA1 PHE 175 HZ -0.91 0.07 -0.12 -0.04 7.32 6.32 1n8iA1 LEU 176 H -0.07 0.52 -0.20 -0.55 8.37 8.07 1n8iA1 LEU 176 HA -0.66 0.04 0.38 -0.75 4.35 3.35 1n8iA1 LEU 176 HB2 -0.56 0.08 0.14 -0.04 1.64 1.27 1n8iA1 LEU 176 HB3 -1.91 -0.01 -0.03 -0.04 1.64 -0.35 1n8iA1 LEU 176 HG -0.05 0.15 0.01 -0.04 1.64 1.70 1n8iA1 LEU 176 HD13 -0.21 -0.03 -0.08 -0.04 0.93 0.56 1n8iA1 LEU 176 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.45 1n8iA1 ASP 177 H -0.10 0.44 -0.20 -0.55 8.40 8.00 1n8iA1 ASP 177 HA 0.20 -0.02 0.33 -0.75 4.63 4.39 1n8iA1 ASP 177 HB2 0.02 0.15 0.20 -0.04 2.71 3.04 1n8iA1 ASP 177 HB3 0.05 0.00 0.00 -0.04 2.70 2.72 1n8iA1 ASP 178 H -0.12 0.52 -0.20 -0.55 8.40 8.05 1n8iA1 ASP 178 HA -0.05 0.02 0.46 -0.75 4.63 4.31 1n8iA1 ASP 178 HB2 -0.11 0.06 0.08 -0.04 2.71 2.70 1n8iA1 ASP 178 HB3 -0.06 -0.01 0.02 -0.04 2.70 2.62 1n8iA1 SER 179 H -0.38 0.30 -0.29 -0.55 8.46 7.54 1n8iA1 SER 179 HA -0.23 0.20 0.80 -0.75 4.49 4.51 1n8iA1 SER 179 HB2 -0.83 -0.08 0.04 -0.04 3.95 3.04 1n8iA1 SER 179 HB3 -0.50 -0.05 -0.03 -0.04 3.93 3.31 1n8iA1 VAL 180 H -0.24 0.66 0.01 -0.55 8.24 8.12 1n8iA1 VAL 180 HA -0.02 0.16 0.85 -0.75 4.13 4.37 1n8iA1 VAL 180 HB -0.03 -0.06 0.15 -0.04 2.12 2.13 1n8iA1 VAL 180 HG13 0.12 -0.02 -0.01 -0.04 0.97 1.02 1n8iA1 VAL 180 HG23 -0.12 -0.00 -0.22 -0.04 0.95 0.58 1n8iA1 PRO 181 HA 0.13 0.00 0.49 -0.51 4.44 4.56 1n8iA1 PRO 181 HB2 0.03 -0.13 0.02 -0.04 2.28 2.15 1n8iA1 PRO 181 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1n8iA1 PRO 181 HG2 0.01 -0.03 0.00 -0.04 2.03 1.97 1n8iA1 PRO 181 HG3 0.00 0.33 0.03 -0.04 2.03 2.35 1n8iA1 PRO 181 HD2 0.01 -0.02 0.04 -0.04 3.68 3.67 1n8iA1 PRO 181 HD3 -0.04 0.23 -0.80 -0.04 3.65 3.00 1n8iA1 LEU 182 H 0.06 0.12 0.17 -0.55 8.37 8.17 1n8iA1 LEU 182 HA -0.04 0.09 0.72 -0.75 4.35 4.37 1n8iA1 LEU 182 HB2 -0.10 0.17 -0.18 -0.04 1.64 1.49 1n8iA1 LEU 182 HB3 -0.15 0.02 -0.00 -0.04 1.64 1.46 1n8iA1 LEU 182 HG -0.37 -0.06 -0.06 -0.04 1.64 1.10 1n8iA1 LEU 182 HD13 -0.48 -0.03 -0.40 -0.04 0.93 -0.02 1n8iA1 LEU 182 HD23 -0.60 0.02 -0.17 -0.04 0.89 0.09 1n8iA1 SER 183 H -0.04 0.62 0.13 -0.55 8.46 8.62 1n8iA1 SER 183 HA -0.01 0.04 0.33 -0.75 4.49 4.10 1n8iA1 SER 183 HB2 -0.04 -0.10 0.09 -0.04 3.95 3.87 1n8iA1 SER 183 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 1n8iA1 SER 184 H -0.05 0.20 -0.14 -0.55 8.46 7.92 1n8iA1 SER 184 HA -0.02 0.15 0.58 -0.75 4.49 4.45 1n8iA1 SER 184 HB2 -0.03 -0.05 0.02 -0.04 3.95 3.85 1n8iA1 SER 184 HB3 -0.03 0.07 -0.17 -0.04 3.93 3.76 1n8iA1 GLY 185 H -0.02 0.09 0.07 -0.55 8.43 8.02 1n8iA1 GLY 185 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.78 1n8iA1 GLY 185 HA3 -0.05 0.12 0.44 -0.51 4.01 4.01 1n8iA1 SER 186 H -0.03 0.15 0.16 -0.55 8.46 8.19 1n8iA1 SER 186 HA 0.03 0.29 0.86 -0.75 4.49 4.92 1n8iA1 SER 186 HB2 0.11 0.01 0.11 -0.04 3.95 4.14 1n8iA1 SER 186 HB3 0.04 0.09 -0.12 -0.04 3.93 3.90 1n8iA1 PHE 187 H 0.42 0.26 0.13 -0.55 8.34 8.60 1n8iA1 PHE 187 HA 0.05 0.12 0.41 -0.75 4.62 4.45 1n8iA1 PHE 187 HB2 0.07 0.08 0.12 -0.04 3.15 3.37 1n8iA1 PHE 187 HB3 0.13 0.01 0.03 -0.04 3.06 3.19 1n8iA1 PHE 187 HD2 0.15 -0.07 -0.04 -0.04 7.28 7.28 1n8iA1 PHE 187 HE2 0.07 0.15 -0.11 -0.04 7.38 7.46 1n8iA1 PHE 187 HZ 0.03 0.10 -0.05 -0.04 7.32 7.36 1n8iA1 GLY 188 H 0.16 0.05 -0.29 -0.55 8.43 7.80 1n8iA1 GLY 188 HA2 0.12 0.07 0.33 -0.51 4.01 4.01 1n8iA1 GLY 188 HA3 0.08 0.01 0.23 -0.51 4.01 3.83 1n8iA1 ASP 189 H 0.03 0.29 -0.58 -0.55 8.40 7.59 1n8iA1 ASP 189 HA 0.01 0.21 0.88 -0.75 4.63 4.98 1n8iA1 ASP 189 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 1n8iA1 ASP 189 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.78 1n8iA1 ALA 190 H 0.01 0.33 -0.16 -0.55 8.40 8.03 1n8iA1 ALA 190 HA -0.18 0.21 0.46 -0.75 4.34 4.07 1n8iA1 ALA 190 HB3 -0.20 -0.04 0.08 -0.04 1.41 1.22 1n8iA1 THR 191 H -0.24 0.40 0.41 -0.55 8.28 8.30 1n8iA1 THR 191 HA -0.07 0.32 0.75 -0.75 4.39 4.64 1n8iA1 THR 191 HB -0.06 -0.02 0.08 -0.04 4.32 4.27 1n8iA1 THR 191 HG23 -0.05 0.03 -0.18 -0.04 1.22 0.97 1n8iA1 GLY 192 H -0.41 0.09 0.34 -0.55 8.43 7.90 1n8iA1 GLY 192 HA2 -0.15 0.18 0.49 -0.51 4.01 4.03 1n8iA1 GLY 192 HA3 -0.14 0.08 0.38 -0.51 4.01 3.82 1n8iA1 PHE 193 H 0.08 0.30 0.19 -0.55 8.34 8.36 1n8iA1 PHE 193 HA -0.06 0.27 1.10 -0.75 4.62 5.18 1n8iA1 PHE 193 HB2 0.00 0.03 0.01 -0.04 3.15 3.15 1n8iA1 PHE 193 HB3 -0.03 0.01 -0.03 -0.04 3.06 2.98 1n8iA1 PHE 193 HD2 0.01 0.05 -0.11 -0.04 7.28 7.19 1n8iA1 PHE 193 HE2 0.10 -0.02 -0.14 -0.04 7.38 7.29 1n8iA1 PHE 193 HZ 0.22 -0.02 -0.10 -0.04 7.32 7.37 1n8iA1 THR 194 H 0.01 0.49 0.36 -0.55 8.28 8.58 1n8iA1 THR 194 HA -0.03 0.26 0.81 -0.75 4.39 4.67 1n8iA1 THR 194 HB -0.05 0.01 0.03 -0.04 4.32 4.28 1n8iA1 THR 194 HG23 -0.03 0.00 -0.25 -0.04 1.22 0.90 1n8iA1 VAL 195 H -0.13 0.67 0.26 -0.55 8.24 8.50 1n8iA1 VAL 195 HA -0.13 0.34 1.02 -0.75 4.13 4.61 1n8iA1 VAL 195 HB -0.35 -0.11 0.19 -0.04 2.12 1.81 1n8iA1 VAL 195 HG13 0.19 -0.02 -0.22 -0.04 0.97 0.88 1n8iA1 VAL 195 HG23 -0.39 0.01 -0.15 -0.04 0.95 0.38 1n8iA1 GLN 196 H -0.03 0.81 0.22 -0.55 8.47 8.92 1n8iA1 GLN 196 HA 0.00 0.10 0.90 -0.75 4.36 4.61 1n8iA1 GLN 196 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 1n8iA1 GLN 196 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.93 1n8iA1 GLN 196 HG2 -0.03 0.09 -0.21 -0.04 2.40 2.21 1n8iA1 GLN 196 HG3 -0.04 -0.04 -0.50 -0.04 2.39 1.77 1n8iA1 GLN 196 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 1n8iA1 GLN 196 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.57 1n8iA1 ASP 197 H 0.03 0.17 0.13 -0.55 8.40 8.18 1n8iA1 ASP 197 HA 0.05 0.04 0.33 -0.75 4.63 4.29 1n8iA1 ASP 197 HB2 0.03 0.22 0.00 -0.04 2.71 2.92 1n8iA1 ASP 197 HB3 0.03 0.02 0.20 -0.04 2.70 2.91 1n8iA1 GLY 198 H 0.11 0.05 -0.20 -0.55 8.43 7.84 1n8iA1 GLY 198 HA2 0.24 0.39 0.28 -0.51 4.01 4.41 1n8iA1 GLY 198 HA3 0.15 -0.01 0.24 -0.51 4.01 3.87 1n8iA1 GLN 199 H 0.09 0.19 -0.82 -0.55 8.47 7.38 1n8iA1 GLN 199 HA 0.15 0.17 0.94 -0.75 4.36 4.85 1n8iA1 GLN 199 HB2 0.05 0.13 -0.02 -0.04 2.15 2.27 1n8iA1 GLN 199 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 1n8iA1 GLN 199 HG2 0.01 -0.06 0.01 -0.04 2.40 2.31 1n8iA1 GLN 199 HG3 -0.00 -0.04 0.12 -0.04 2.39 2.43 1n8iA1 GLN 199 HE21 0.04 -0.02 0.03 -0.04 6.97 6.98 1n8iA1 GLN 199 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1n8iA1 LEU 200 H -0.21 0.15 0.22 -0.55 8.37 7.98 1n8iA1 LEU 200 HA -0.47 0.21 0.80 -0.75 4.35 4.13 1n8iA1 LEU 200 HB2 -1.56 0.03 0.10 -0.04 1.64 0.17 1n8iA1 LEU 200 HB3 -0.35 -0.07 0.20 -0.04 1.64 1.38 1n8iA1 LEU 200 HG -0.11 -0.02 -0.36 -0.04 1.64 1.11 1n8iA1 LEU 200 HD13 -0.19 0.04 -0.02 -0.04 0.93 0.72 1n8iA1 LEU 200 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1n8iA1 VAL 201 H -0.13 0.82 0.40 -0.55 8.24 8.78 1n8iA1 VAL 201 HA -0.09 0.22 1.01 -0.75 4.13 4.52 1n8iA1 VAL 201 HB -0.07 -0.02 0.08 -0.04 2.12 2.06 1n8iA1 VAL 201 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.58 1n8iA1 VAL 201 HG23 -0.06 0.00 -0.25 -0.04 0.95 0.61 1n8iA1 VAL 202 H -0.12 0.76 0.33 -0.55 8.24 8.67 1n8iA1 VAL 202 HA -0.26 0.23 1.00 -0.75 4.13 4.34 1n8iA1 VAL 202 HB -0.23 0.01 0.11 -0.04 2.12 1.98 1n8iA1 VAL 202 HG13 -0.43 0.00 -0.11 -0.04 0.97 0.39 1n8iA1 VAL 202 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.76 1n8iA1 ALA 203 H -0.31 0.57 0.32 -0.55 8.40 8.43 1n8iA1 ALA 203 HA -0.13 0.04 0.70 -0.75 4.34 4.20 1n8iA1 ALA 203 HB3 -0.14 -0.00 0.03 -0.04 1.41 1.26 1n8iA1 LEU 204 H -0.10 0.54 0.44 -0.55 8.37 8.70 1n8iA1 LEU 204 HA -0.10 0.28 0.80 -0.75 4.35 4.58 1n8iA1 LEU 204 HB2 -0.07 0.12 0.02 -0.04 1.64 1.67 1n8iA1 LEU 204 HB3 -0.07 -0.11 0.08 -0.04 1.64 1.50 1n8iA1 LEU 204 HG -0.13 0.06 -0.24 -0.04 1.64 1.29 1n8iA1 LEU 204 HD13 -0.08 -0.00 -0.16 -0.04 0.93 0.65 1n8iA1 LEU 204 HD23 -0.13 0.02 -0.26 -0.04 0.89 0.48 1n8iA1 PRO 205 HA -0.04 0.12 0.46 -0.51 4.44 4.47 1n8iA1 PRO 205 HB2 -0.02 0.00 0.03 -0.04 2.28 2.24 1n8iA1 PRO 205 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1n8iA1 PRO 205 HG2 -0.03 -0.21 0.17 -0.04 2.03 1.92 1n8iA1 PRO 205 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1n8iA1 PRO 205 HD2 -0.05 0.01 0.22 -0.04 3.68 3.82 1n8iA1 PRO 205 HD3 -0.04 0.41 0.23 -0.04 3.65 4.21 1n8iA1 ASP 206 H -0.03 0.06 -0.01 -0.55 8.40 7.87 1n8iA1 ASP 206 HA -0.02 0.10 0.49 -0.75 4.63 4.44 1n8iA1 ASP 206 HB2 -0.02 0.01 -0.02 -0.04 2.71 2.63 1n8iA1 ASP 206 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.69 1n8iA1 LYS 207 H -0.05 0.08 -0.23 -0.55 8.42 7.67 1n8iA1 LYS 207 HA -0.04 0.15 0.39 -0.75 4.32 4.07 1n8iA1 LYS 207 HB2 -0.04 -0.07 0.19 -0.04 1.87 1.91 1n8iA1 LYS 207 HB3 -0.03 0.08 -0.23 -0.04 1.79 1.57 1n8iA1 LYS 207 HG2 -0.05 0.09 -0.37 -0.04 1.46 1.08 1n8iA1 LYS 207 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.36 1n8iA1 LYS 207 HD2 -0.03 0.01 -0.21 -0.04 1.69 1.42 1n8iA1 LYS 207 HD3 -0.04 -0.15 -0.19 -0.04 1.68 1.26 1n8iA1 LYS 207 HE2 -0.04 0.03 -0.23 -0.04 2.99 2.70 1n8iA1 LYS 207 HE3 -0.03 0.04 -0.12 -0.04 2.99 2.83 1n8iA1 SER 208 H -0.05 0.17 0.17 -0.55 8.46 8.21 1n8iA1 SER 208 HA -0.09 0.19 1.03 -0.75 4.49 4.86 1n8iA1 SER 208 HB2 -0.05 -0.04 0.01 -0.04 3.95 3.83 1n8iA1 SER 208 HB3 -0.07 0.04 -0.05 -0.04 3.93 3.80 1n8iA1 THR 209 H -0.10 0.64 0.31 -0.55 8.28 8.58 1n8iA1 THR 209 HA -0.06 0.10 0.77 -0.75 4.39 4.45 1n8iA1 THR 209 HB -0.08 0.01 -0.22 -0.04 4.32 3.99 1n8iA1 THR 209 HG23 -0.14 0.09 -0.06 -0.04 1.22 1.06 1n8iA1 GLY 210 H -0.05 0.09 0.17 -0.55 8.43 8.09 1n8iA1 GLY 210 HA2 -0.07 0.35 1.00 -0.51 4.01 4.78 1n8iA1 GLY 210 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 1n8iA1 LEU 211 H -0.01 0.15 0.18 -0.55 8.37 8.14 1n8iA1 LEU 211 HA -0.00 0.17 0.71 -0.75 4.35 4.48 1n8iA1 LEU 211 HB2 0.05 -0.08 -0.11 -0.04 1.64 1.45 1n8iA1 LEU 211 HB3 0.06 0.04 -0.16 -0.04 1.64 1.54 1n8iA1 LEU 211 HG 0.01 -0.06 -0.01 -0.04 1.64 1.53 1n8iA1 LEU 211 HD13 0.13 0.01 -0.08 -0.04 0.93 0.96 1n8iA1 LEU 211 HD23 0.12 0.03 -0.15 -0.04 0.89 0.85 1n8iA1 ALA 212 H 0.02 0.88 0.15 -0.55 8.40 8.90 1n8iA1 ALA 212 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 1n8iA1 ALA 212 HB3 0.02 0.03 -0.12 -0.04 1.41 1.29 1n8iA1 ASN 213 H 0.04 0.18 -0.28 -0.55 8.53 7.91 1n8iA1 ASN 213 HA 0.03 0.23 0.87 -0.75 4.76 5.13 1n8iA1 ASN 213 HB2 0.03 0.06 -0.01 -0.04 2.88 2.92 1n8iA1 ASN 213 HB3 0.04 0.03 0.20 -0.04 2.79 3.02 1n8iA1 ASN 213 HD21 0.03 0.00 0.00 -0.04 7.03 7.03 1n8iA1 ASN 213 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 1n8iA1 PRO 214 HA 0.08 -0.02 0.46 -0.51 4.44 4.45 1n8iA1 PRO 214 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 1n8iA1 PRO 214 HB3 0.07 0.02 0.17 -0.04 2.02 2.24 1n8iA1 PRO 214 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1n8iA1 PRO 214 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1n8iA1 PRO 214 HD2 0.03 0.05 0.17 -0.04 3.68 3.90 1n8iA1 PRO 214 HD3 0.03 0.46 -0.23 -0.04 3.65 3.87 1n8iA1 GLY 215 H 0.06 0.04 -0.59 -0.55 8.43 7.39 1n8iA1 GLY 215 HA2 0.06 0.11 0.44 -0.51 4.01 4.12 1n8iA1 GLY 215 HA3 0.04 -0.01 0.27 -0.51 4.01 3.80 1n8iA1 GLN 216 H 0.09 0.68 -0.17 -0.55 8.47 8.52 1n8iA1 GLN 216 HA 0.05 0.15 0.64 -0.75 4.36 4.44 1n8iA1 GLN 216 HB2 0.08 0.01 0.14 -0.04 2.15 2.35 1n8iA1 GLN 216 HB3 0.06 -0.04 0.23 -0.04 2.02 2.23 1n8iA1 GLN 216 HG2 0.03 0.04 0.15 -0.04 2.40 2.57 1n8iA1 GLN 216 HG3 0.04 -0.08 0.13 -0.04 2.39 2.44 1n8iA1 GLN 216 HE21 -0.05 0.52 0.31 -0.04 6.97 7.71 1n8iA1 GLN 216 HE22 -0.01 -0.06 0.30 -0.04 7.69 7.87 1n8iA1 PHE 217 H 0.23 0.36 -0.29 -0.55 8.34 8.10 1n8iA1 PHE 217 HA 0.08 0.07 0.77 -0.75 4.62 4.78 1n8iA1 PHE 217 HB2 0.08 -0.11 0.17 -0.04 3.15 3.25 1n8iA1 PHE 217 HB3 0.07 0.19 0.29 -0.04 3.06 3.56 1n8iA1 PHE 217 HD2 0.10 0.15 0.11 -0.04 7.28 7.60 1n8iA1 PHE 217 HE2 0.18 0.10 -0.13 -0.04 7.38 7.49 1n8iA1 PHE 217 HZ 0.39 -0.02 -0.22 -0.04 7.32 7.42 1n8iA1 ALA 218 H 0.09 0.53 0.32 -0.55 8.40 8.79 1n8iA1 ALA 218 HA -0.16 0.21 0.91 -0.75 4.34 4.55 1n8iA1 ALA 218 HB3 0.07 -0.01 -0.23 -0.04 1.41 1.20 1n8iA1 GLY 219 H -0.37 0.34 0.23 -0.55 8.43 8.09 1n8iA1 GLY 219 HA2 -0.27 0.09 0.30 -0.51 4.01 3.62 1n8iA1 GLY 219 HA3 -0.01 0.09 0.55 -0.51 4.01 4.14 1n8iA1 TYR 220 H -0.23 0.47 0.33 -0.55 8.29 8.31 1n8iA1 TYR 220 HA 0.16 0.05 0.59 -0.75 4.56 4.61 1n8iA1 TYR 220 HB2 0.15 0.11 0.22 -0.04 3.06 3.49 1n8iA1 TYR 220 HB3 0.34 0.05 -0.07 -0.04 2.98 3.25 1n8iA1 TYR 220 HD2 0.25 0.02 -0.47 -0.04 7.15 6.91 1n8iA1 TYR 220 HE2 0.11 0.05 -0.16 -0.04 6.85 6.81 1n8iA1 THR 221 H 0.24 0.45 0.37 -0.55 8.28 8.79 1n8iA1 THR 221 HA -0.01 0.20 1.00 -0.75 4.39 4.83 1n8iA1 THR 221 HB -0.07 -0.01 0.12 -0.04 4.32 4.32 1n8iA1 THR 221 HG23 -0.16 0.03 -0.08 -0.04 1.22 0.97 1n8iA1 GLY 222 H 0.03 0.14 0.16 -0.55 8.43 8.21 1n8iA1 GLY 222 HA2 0.04 0.04 0.36 -0.51 4.01 3.93 1n8iA1 GLY 222 HA3 0.06 0.07 0.60 -0.51 4.01 4.23 1n8iA1 ALA 223 H 0.05 0.17 0.11 -0.55 8.40 8.18 1n8iA1 ALA 223 HA 0.09 0.09 0.51 -0.75 4.34 4.27 1n8iA1 ALA 223 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1n8iA1 ALA 224 H 0.03 0.16 0.15 -0.55 8.40 8.20 1n8iA1 ALA 224 HA -0.52 0.12 0.34 -0.75 4.34 3.53 1n8iA1 ALA 224 HB3 -0.12 0.05 0.13 -0.04 1.41 1.43 1n8iA1 GLU 225 H -0.03 -0.01 -0.30 -0.55 8.60 7.71 1n8iA1 GLU 225 HA -0.04 0.09 0.47 -0.75 4.29 4.06 1n8iA1 GLU 225 HB2 -0.01 -0.03 -0.02 -0.04 2.09 2.00 1n8iA1 GLU 225 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 1n8iA1 GLU 225 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1n8iA1 GLU 225 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1n8iA1 SER 226 H -0.03 0.37 -0.62 -0.55 8.46 7.63 1n8iA1 SER 226 HA 0.01 0.18 0.44 -0.75 4.49 4.38 1n8iA1 SER 226 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1n8iA1 SER 226 HB3 0.00 0.14 0.02 -0.04 3.93 4.05 1n8iA1 PRO 227 HA 0.07 0.07 0.46 -0.51 4.44 4.53 1n8iA1 PRO 227 HB2 0.07 -0.07 -0.14 -0.04 2.28 2.09 1n8iA1 PRO 227 HB3 0.13 0.07 0.09 -0.04 2.02 2.26 1n8iA1 PRO 227 HG2 -0.05 -0.05 -0.13 -0.04 2.03 1.76 1n8iA1 PRO 227 HG3 -0.20 -0.00 0.00 -0.04 2.03 1.78 1n8iA1 PRO 227 HD2 0.05 0.26 0.11 -0.04 3.68 4.06 1n8iA1 PRO 227 HD3 -0.03 0.14 0.01 -0.04 3.65 3.73 1n8iA1 THR 228 H 0.07 0.46 0.23 -0.55 8.28 8.49 1n8iA1 THR 228 HA 0.02 0.23 0.73 -0.75 4.39 4.61 1n8iA1 THR 228 HB -0.01 -0.03 0.08 -0.04 4.32 4.33 1n8iA1 THR 228 HG23 0.00 0.00 0.07 -0.04 1.22 1.26 1n8iA1 SER 229 H 0.09 0.22 0.15 -0.55 8.46 8.36 1n8iA1 SER 229 HA -0.00 0.23 0.69 -0.75 4.49 4.66 1n8iA1 SER 229 HB2 0.03 0.09 -0.08 -0.04 3.95 3.95 1n8iA1 SER 229 HB3 0.00 -0.01 -0.25 -0.04 3.93 3.63 1n8iA1 VAL 230 H -0.02 0.60 0.27 -0.55 8.24 8.54 1n8iA1 VAL 230 HA 0.25 0.21 1.10 -0.75 4.13 4.94 1n8iA1 VAL 230 HB -0.19 -0.07 0.13 -0.04 2.12 1.95 1n8iA1 VAL 230 HG13 0.15 0.02 -0.13 -0.04 0.97 0.97 1n8iA1 VAL 230 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.68 1n8iA1 LEU 231 H 0.26 0.81 0.19 -0.55 8.37 9.09 1n8iA1 LEU 231 HA 0.11 0.17 0.91 -0.75 4.35 4.78 1n8iA1 LEU 231 HB2 -0.12 -0.07 -0.25 -0.04 1.64 1.16 1n8iA1 LEU 231 HB3 -0.02 -0.09 -0.17 -0.04 1.64 1.32 1n8iA1 LEU 231 HG 0.14 0.09 -0.29 -0.04 1.64 1.54 1n8iA1 LEU 231 HD13 -0.06 0.01 -0.19 -0.04 0.93 0.64 1n8iA1 LEU 231 HD23 -0.72 0.02 -0.31 -0.04 0.89 -0.16 1n8iA1 LEU 232 H 0.15 0.77 0.48 -0.55 8.37 9.22 1n8iA1 LEU 232 HA 0.17 0.17 1.15 -0.75 4.35 5.09 1n8iA1 LEU 232 HB2 0.06 -0.04 0.08 -0.04 1.64 1.70 1n8iA1 LEU 232 HB3 0.08 0.09 0.14 -0.04 1.64 1.91 1n8iA1 LEU 232 HG 0.12 -0.04 -0.29 -0.04 1.64 1.38 1n8iA1 LEU 232 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.86 1n8iA1 LEU 232 HD23 0.25 0.02 -0.09 -0.04 0.89 1.03 1n8iA1 ILE 233 H 0.05 0.68 0.37 -0.55 8.25 8.80 1n8iA1 ILE 233 HA -0.09 0.29 0.86 -0.75 4.18 4.49 1n8iA1 ILE 233 HB -0.25 -0.02 -0.26 -0.04 1.89 1.32 1n8iA1 ILE 233 HG12 -0.12 -0.15 -0.31 -0.04 1.49 0.87 1n8iA1 ILE 233 HG13 -0.37 0.09 -0.39 -0.04 1.21 0.50 1n8iA1 ILE 233 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 1n8iA1 ILE 233 HD13 -0.26 -0.00 -0.17 -0.04 0.88 0.41 1n8iA1 ASN 234 H 0.02 0.76 0.23 -0.55 8.53 9.00 1n8iA1 ASN 234 HA -0.01 0.07 0.78 -0.75 4.76 4.85 1n8iA1 ASN 234 HB2 -0.05 0.03 -0.16 -0.04 2.88 2.67 1n8iA1 ASN 234 HB3 0.25 -0.01 0.05 -0.04 2.79 3.04 1n8iA1 ASN 234 HD21 -0.51 0.29 0.13 -0.04 7.03 6.90 1n8iA1 ASN 234 HD22 0.33 -0.14 0.03 -0.04 7.74 7.92 1n8iA1 HIS 235 H 0.16 0.15 0.16 -0.55 8.41 8.34 1n8iA1 HIS 235 HA -0.02 -0.03 0.39 -0.75 4.63 4.21 1n8iA1 HIS 235 HB2 -0.09 0.22 0.02 -0.04 3.26 3.38 1n8iA1 HIS 235 HB3 -0.03 -0.05 0.33 -0.04 3.20 3.41 1n8iA1 HIS 235 HD2 0.00 -0.09 0.13 -0.04 6.97 6.97 1n8iA1 HIS 235 HE1 0.01 -0.00 -0.51 -0.04 7.75 7.21 1n8iA1 GLY 236 H 0.00 0.02 -0.30 -0.55 8.43 7.60 1n8iA1 GLY 236 HA2 -0.06 -0.04 0.21 -0.51 4.01 3.61 1n8iA1 GLY 236 HA3 -0.03 0.08 0.38 -0.51 4.01 3.93 1n8iA1 LEU 237 H -0.07 0.58 -0.40 -0.55 8.37 7.94 1n8iA1 LEU 237 HA -0.08 0.13 0.97 -0.75 4.35 4.62 1n8iA1 LEU 237 HB2 -0.24 0.08 0.10 -0.04 1.64 1.53 1n8iA1 LEU 237 HB3 -0.04 0.02 0.07 -0.04 1.64 1.65 1n8iA1 LEU 237 HG -0.14 0.10 -0.07 -0.04 1.64 1.49 1n8iA1 LEU 237 HD13 -0.29 0.04 0.10 -0.04 0.93 0.74 1n8iA1 LEU 237 HD23 -0.16 0.02 -0.02 -0.04 0.89 0.69 1n8iA1 HIS 238 H 0.09 0.13 0.19 -0.55 8.41 8.27 1n8iA1 HIS 238 HA 0.13 0.32 0.95 -0.75 4.63 5.27 1n8iA1 HIS 238 HB2 0.26 -0.05 0.07 -0.04 3.26 3.50 1n8iA1 HIS 238 HB3 0.31 -0.02 -0.02 -0.04 3.20 3.43 1n8iA1 HIS 238 HD2 0.04 -0.01 -0.20 -0.04 6.97 6.76 1n8iA1 HIS 238 HE1 0.05 0.02 -0.08 -0.04 7.75 7.70 1n8iA1 ILE 239 H 0.21 0.68 0.31 -0.55 8.25 8.90 1n8iA1 ILE 239 HA 0.20 0.20 0.91 -0.75 4.18 4.74 1n8iA1 ILE 239 HB 0.05 -0.06 0.05 -0.04 1.89 1.89 1n8iA1 ILE 239 HG12 0.06 0.02 -0.15 -0.04 1.49 1.37 1n8iA1 ILE 239 HG13 0.11 0.04 -0.50 -0.04 1.21 0.81 1n8iA1 ILE 239 HG23 0.12 -0.03 -0.19 -0.04 0.93 0.79 1n8iA1 ILE 239 HD13 -0.36 -0.00 -0.17 -0.04 0.88 0.30 1n8iA1 GLU 240 H 0.19 0.82 0.26 -0.55 8.60 9.33 1n8iA1 GLU 240 HA 0.10 0.36 1.25 -0.75 4.29 5.25 1n8iA1 GLU 240 HB2 0.17 0.03 -0.17 -0.04 2.09 2.08 1n8iA1 GLU 240 HB3 0.15 -0.08 0.05 -0.04 1.99 2.07 1n8iA1 GLU 240 HG2 0.05 -0.08 -0.50 -0.04 2.34 1.77 1n8iA1 GLU 240 HG3 0.11 0.05 -0.33 -0.04 2.34 2.14 1n8iA1 ILE 241 H 0.00 0.69 0.29 -0.55 8.25 8.68 1n8iA1 ILE 241 HA -0.06 0.09 0.85 -0.75 4.18 4.31 1n8iA1 ILE 241 HB -0.24 -0.04 0.18 -0.04 1.89 1.75 1n8iA1 ILE 241 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.32 1n8iA1 ILE 241 HG13 -0.05 0.04 -0.04 -0.04 1.21 1.12 1n8iA1 ILE 241 HG23 -0.17 0.01 -0.15 -0.04 0.93 0.57 1n8iA1 ILE 241 HD13 -0.14 0.00 -0.06 -0.04 0.88 0.65 1n8iA1 LEU 242 H -0.09 0.58 0.34 -0.55 8.37 8.66 1n8iA1 LEU 242 HA -0.04 0.19 0.84 -0.75 4.35 4.59 1n8iA1 LEU 242 HB2 -0.10 -0.21 0.13 -0.04 1.64 1.42 1n8iA1 LEU 242 HB3 -0.06 0.08 0.02 -0.04 1.64 1.64 1n8iA1 LEU 242 HG -0.06 0.01 -0.13 -0.04 1.64 1.41 1n8iA1 LEU 242 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1n8iA1 LEU 242 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.62 1n8iA1 ILE 243 H -0.01 0.97 0.38 -0.55 8.25 9.04 1n8iA1 ILE 243 HA 0.03 0.04 1.00 -0.75 4.18 4.50 1n8iA1 ILE 243 HB 0.04 0.14 0.02 -0.04 1.89 2.04 1n8iA1 ILE 243 HG12 0.03 -0.04 -0.35 -0.04 1.49 1.09 1n8iA1 ILE 243 HG13 -0.05 -0.07 -0.44 -0.04 1.21 0.61 1n8iA1 ILE 243 HG23 0.11 -0.00 -0.17 -0.04 0.93 0.84 1n8iA1 ILE 243 HD13 0.04 0.01 -0.24 -0.04 0.88 0.65 1n8iA1 ASP 244 H 0.03 0.70 0.13 -0.55 8.40 8.72 1n8iA1 ASP 244 HA 0.02 0.16 0.56 -0.75 4.63 4.61 1n8iA1 ASP 244 HB2 -0.01 0.22 -0.03 -0.04 2.71 2.85 1n8iA1 ASP 244 HB3 -0.01 -0.13 0.08 -0.04 2.70 2.60 1n8iA1 PRO 245 HA 0.03 0.14 0.23 -0.51 4.44 4.33 1n8iA1 PRO 245 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 1n8iA1 PRO 245 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 1n8iA1 PRO 245 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 1n8iA1 PRO 245 HG3 0.04 0.09 0.03 -0.04 2.03 2.15 1n8iA1 PRO 245 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 1n8iA1 PRO 245 HD3 0.04 0.18 0.04 -0.04 3.65 3.86 1n8iA1 GLU 246 H 0.01 -0.02 -0.66 -0.55 8.60 7.38 1n8iA1 GLU 246 HA 0.01 0.25 0.80 -0.75 4.29 4.59 1n8iA1 GLU 246 HB2 -0.00 -0.03 -0.02 -0.04 2.09 2.00 1n8iA1 GLU 246 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 1n8iA1 GLU 246 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.13 1n8iA1 GLU 246 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1n8iA1 SER 247 H -0.00 0.44 -0.08 -0.55 8.46 8.28 1n8iA1 SER 247 HA -0.03 0.09 0.44 -0.75 4.49 4.25 1n8iA1 SER 247 HB2 -0.04 -0.10 0.16 -0.04 3.95 3.93 1n8iA1 SER 247 HB3 -0.02 0.07 0.14 -0.04 3.93 4.07 1n8iA1 GLN 248 H -0.07 0.12 0.16 -0.55 8.47 8.14 1n8iA1 GLN 248 HA -0.05 0.15 0.40 -0.75 4.36 4.10 1n8iA1 GLN 248 HB2 -0.12 0.04 0.15 -0.04 2.15 2.18 1n8iA1 GLN 248 HB3 -0.19 -0.09 0.17 -0.04 2.02 1.87 1n8iA1 GLN 248 HG2 -0.36 -0.02 -0.01 -0.04 2.40 1.96 1n8iA1 GLN 248 HG3 -0.45 0.02 -0.28 -0.04 2.39 1.64 1n8iA1 GLN 248 HE21 0.06 0.02 0.00 -0.04 6.97 7.01 1n8iA1 GLN 248 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.58 1n8iA1 VAL 249 H -0.09 0.04 -0.04 -0.55 8.24 7.59 1n8iA1 VAL 249 HA -0.01 0.10 0.44 -0.75 4.13 3.90 1n8iA1 VAL 249 HB 0.06 0.08 0.13 -0.04 2.12 2.36 1n8iA1 VAL 249 HG13 0.26 0.02 -0.11 -0.04 0.97 1.10 1n8iA1 VAL 249 HG23 -0.12 -0.03 0.03 -0.04 0.95 0.79 1n8iA1 GLY 250 H 0.01 -0.10 -0.27 -0.55 8.43 7.52 1n8iA1 GLY 250 HA2 0.07 0.20 -0.07 -0.51 4.01 3.70 1n8iA1 GLY 250 HA3 0.03 0.24 0.06 -0.51 4.01 3.83 1n8iA1 THR 251 H 0.02 0.55 -0.43 -0.55 8.28 7.87 1n8iA1 THR 251 HA 0.03 0.22 0.39 -0.75 4.39 4.27 1n8iA1 THR 251 HB 0.02 -0.00 -0.03 -0.04 4.32 4.27 1n8iA1 THR 251 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 1n8iA1 THR 252 H 0.06 0.28 -0.67 -0.55 8.28 7.40 1n8iA1 THR 252 HA 0.05 0.13 0.72 -0.75 4.39 4.53 1n8iA1 THR 252 HB 0.08 -0.10 0.09 -0.04 4.32 4.35 1n8iA1 THR 252 HG23 0.10 0.01 -0.02 -0.04 1.22 1.27 1n8iA1 ASP 253 H 0.07 0.42 -0.12 -0.55 8.40 8.23 1n8iA1 ASP 253 HA 0.09 0.07 0.68 -0.75 4.63 4.71 1n8iA1 ASP 253 HB2 0.13 0.12 0.00 -0.04 2.71 2.93 1n8iA1 ASP 253 HB3 0.11 -0.04 0.05 -0.04 2.70 2.78 1n8iA1 ARG 254 H 0.08 0.13 0.17 -0.55 8.46 8.28 1n8iA1 ARG 254 HA 0.03 0.11 0.42 -0.75 4.34 4.15 1n8iA1 ARG 254 HB2 0.05 0.00 0.11 -0.04 1.90 2.02 1n8iA1 ARG 254 HB3 0.02 0.12 0.08 -0.04 1.80 1.98 1n8iA1 ARG 254 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 1n8iA1 ARG 254 HG3 0.05 -0.06 0.12 -0.04 1.67 1.74 1n8iA1 ARG 254 HD2 0.04 0.10 0.12 -0.04 3.22 3.44 1n8iA1 ARG 254 HD3 0.02 0.03 0.07 -0.04 3.22 3.30 1n8iA1 ALA 255 H 0.10 -0.09 -0.26 -0.55 8.40 7.59 1n8iA1 ALA 255 HA 0.00 0.48 0.67 -0.75 4.34 4.73 1n8iA1 ALA 255 HB3 0.07 -0.01 -0.36 -0.04 1.41 1.06 1n8iA1 GLY 256 H 0.08 0.34 -0.41 -0.55 8.43 7.90 1n8iA1 GLY 256 HA2 0.06 0.29 0.19 -0.51 4.01 4.04 1n8iA1 GLY 256 HA3 0.07 0.07 0.37 -0.51 4.01 4.02 1n8iA1 VAL 257 H 0.15 -0.06 -0.42 -0.55 8.24 7.36 1n8iA1 VAL 257 HA 0.08 0.18 0.44 -0.75 4.13 4.08 1n8iA1 VAL 257 HB 0.19 -0.06 -0.03 -0.04 2.12 2.17 1n8iA1 VAL 257 HG13 0.05 0.00 -0.20 -0.04 0.97 0.77 1n8iA1 VAL 257 HG23 0.28 0.00 -0.16 -0.04 0.95 1.03 1n8iA1 LYS 258 H -0.02 0.70 0.36 -0.55 8.42 8.91 1n8iA1 LYS 258 HA 0.01 0.01 0.65 -0.75 4.32 4.24 1n8iA1 LYS 258 HB2 -0.02 0.07 0.05 -0.04 1.87 1.93 1n8iA1 LYS 258 HB3 -0.06 0.06 -0.05 -0.04 1.79 1.70 1n8iA1 LYS 258 HG2 -0.08 -0.00 -0.23 -0.04 1.46 1.10 1n8iA1 LYS 258 HG3 -0.04 -0.19 0.07 -0.04 1.46 1.26 1n8iA1 LYS 258 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1n8iA1 LYS 258 HD3 -0.05 0.06 -0.09 -0.04 1.68 1.56 1n8iA1 LYS 258 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.85 1n8iA1 LYS 258 HE3 -0.05 -0.11 0.03 -0.04 2.99 2.82 1n8iA1 ASP 259 H -0.20 0.41 0.25 -0.55 8.40 8.31 1n8iA1 ASP 259 HA -1.60 0.08 0.45 -0.75 4.63 2.80 1n8iA1 ASP 259 HB2 -0.24 0.11 -0.41 -0.04 2.71 2.13 1n8iA1 ASP 259 HB3 -0.21 0.03 -0.13 -0.04 2.70 2.35 1n8iA1 VAL 260 H -0.54 0.06 0.13 -0.55 8.24 7.35 1n8iA1 VAL 260 HA -0.07 0.28 0.90 -0.75 4.13 4.48 1n8iA1 VAL 260 HB 0.09 -0.12 0.13 -0.04 2.12 2.17 1n8iA1 VAL 260 HG13 0.09 0.03 -0.21 -0.04 0.97 0.83 1n8iA1 VAL 260 HG23 0.06 0.01 -0.21 -0.04 0.95 0.77 1n8iA1 ILE 261 H 0.03 0.86 0.27 -0.55 8.25 8.85 1n8iA1 ILE 261 HA 0.07 0.07 0.86 -0.75 4.18 4.42 1n8iA1 ILE 261 HB 0.18 0.01 0.05 -0.04 1.89 2.09 1n8iA1 ILE 261 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.41 1n8iA1 ILE 261 HG13 0.02 0.06 -0.12 -0.04 1.21 1.13 1n8iA1 ILE 261 HG23 0.26 0.01 -0.27 -0.04 0.93 0.89 1n8iA1 ILE 261 HD13 -0.01 -0.04 -0.23 -0.04 0.88 0.56 1n8iA1 LEU 262 H 0.09 0.57 0.34 -0.55 8.37 8.83 1n8iA1 LEU 262 HA 0.15 0.24 1.12 -0.75 4.35 5.11 1n8iA1 LEU 262 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.56 1n8iA1 LEU 262 HB3 0.05 0.22 -0.06 -0.04 1.64 1.81 1n8iA1 LEU 262 HG -0.08 -0.14 -0.15 -0.04 1.64 1.23 1n8iA1 LEU 262 HD13 -0.29 0.02 -0.07 -0.04 0.93 0.56 1n8iA1 LEU 262 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 1n8iA1 GLU 263 H -0.00 0.66 0.27 -0.55 8.60 8.98 1n8iA1 GLU 263 HA -1.02 0.22 0.66 -0.75 4.29 3.40 1n8iA1 GLU 263 HB2 -0.69 -0.09 0.20 -0.04 2.09 1.47 1n8iA1 GLU 263 HB3 -0.24 -0.04 0.27 -0.04 1.99 1.95 1n8iA1 GLU 263 HG2 -0.42 0.03 -0.13 -0.04 2.34 1.77 1n8iA1 GLU 263 HG3 -1.18 0.13 0.01 -0.04 2.34 1.27 1n8iA1 SER 264 H -0.31 0.58 0.08 -0.55 8.46 8.27 1n8iA1 SER 264 HA -0.12 0.18 0.89 -0.75 4.49 4.69 1n8iA1 SER 264 HB2 -0.07 0.17 0.01 -0.04 3.95 4.01 1n8iA1 SER 264 HB3 -0.05 -0.18 -0.61 -0.04 3.93 3.05 1n8iA1 ALA 265 H -0.10 0.56 -0.04 -0.55 8.40 8.27 1n8iA1 ALA 265 HA -0.07 0.08 0.48 -0.75 4.34 4.08 1n8iA1 ALA 265 HB3 -0.03 -0.04 -0.19 -0.04 1.41 1.10 1n8iA1 ILE 266 H -0.12 0.44 0.09 -0.55 8.25 8.10 1n8iA1 ILE 266 HA -0.12 0.03 0.31 -0.75 4.18 3.65 1n8iA1 ILE 266 HB -0.09 0.08 -0.01 -0.04 1.89 1.83 1n8iA1 ILE 266 HG12 -0.20 0.13 0.01 -0.04 1.49 1.39 1n8iA1 ILE 266 HG13 -0.18 0.04 -0.15 -0.04 1.21 0.88 1n8iA1 ILE 266 HG23 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1n8iA1 ILE 266 HD13 -0.21 -0.02 -0.22 -0.04 0.88 0.39 1n8iA1 THR 267 H -0.02 0.31 0.00 -0.55 8.28 8.02 1n8iA1 THR 267 HA 0.10 0.24 0.83 -0.75 4.39 4.81 1n8iA1 THR 267 HB 0.39 0.05 -0.03 -0.04 4.32 4.68 1n8iA1 THR 267 HG23 0.15 -0.00 -0.28 -0.04 1.22 1.04 1n8iA1 THR 268 H 0.18 0.66 0.12 -0.55 8.28 8.69 1n8iA1 THR 268 HA -0.05 0.20 0.84 -0.75 4.39 4.63 1n8iA1 THR 268 HB 0.09 0.05 -0.21 -0.04 4.32 4.21 1n8iA1 THR 268 HG23 0.01 -0.05 -0.45 -0.04 1.22 0.69 1n8iA1 ILE 269 H -0.16 0.78 0.24 -0.55 8.25 8.56 1n8iA1 ILE 269 HA 0.09 0.17 0.75 -0.75 4.18 4.44 1n8iA1 ILE 269 HB -0.42 -0.07 0.08 -0.04 1.89 1.44 1n8iA1 ILE 269 HG12 -0.19 0.04 -0.28 -0.04 1.49 1.01 1n8iA1 ILE 269 HG13 -0.31 0.09 -0.39 -0.04 1.21 0.56 1n8iA1 ILE 269 HG23 -0.06 -0.05 -0.35 -0.04 0.93 0.43 1n8iA1 ILE 269 HD13 -0.40 -0.02 -0.26 -0.04 0.88 0.16 1n8iA1 MET 270 H 0.05 0.78 0.16 -0.55 8.47 8.91 1n8iA1 MET 270 HA -0.01 0.09 0.57 -0.75 4.52 4.41 1n8iA1 MET 270 HB2 -0.21 0.04 0.25 -0.04 2.15 2.18 1n8iA1 MET 270 HB3 0.01 -0.04 0.00 -0.04 2.03 1.96 1n8iA1 MET 270 HG2 0.31 0.12 -0.00 -0.04 2.63 3.02 1n8iA1 MET 270 HG3 0.52 0.04 -0.03 -0.04 2.56 3.05 1n8iA1 MET 270 HE3 0.16 0.03 -0.13 -0.04 2.10 2.12 1n8iA1 ASP 271 H -0.09 0.74 0.31 -0.55 8.40 8.81 1n8iA1 ASP 271 HA -0.00 0.05 0.87 -0.75 4.63 4.79 1n8iA1 ASP 271 HB2 -0.08 0.11 -0.08 -0.04 2.71 2.62 1n8iA1 ASP 271 HB3 -0.05 0.05 -0.03 -0.04 2.70 2.63 1n8iA1 PHE 272 H 0.18 0.57 0.31 -0.55 8.34 8.84 1n8iA1 PHE 272 HA -0.04 0.11 0.76 -0.75 4.62 4.69 1n8iA1 PHE 272 HB2 -0.03 0.34 0.14 -0.04 3.15 3.56 1n8iA1 PHE 272 HB3 -0.00 -0.10 0.05 -0.04 3.06 2.97 1n8iA1 PHE 272 HD2 -0.20 0.00 -0.09 -0.04 7.28 6.95 1n8iA1 PHE 272 HE2 -0.50 0.04 -0.14 -0.04 7.38 6.75 1n8iA1 PHE 272 HZ 0.28 0.09 -0.41 -0.04 7.32 7.24 1n8iA1 GLU 273 H 0.12 -0.02 -0.06 -0.55 8.60 8.10 1n8iA1 GLU 273 HA 0.16 0.29 0.86 -0.75 4.29 4.85 1n8iA1 GLU 273 HB2 0.13 0.25 -0.17 -0.04 2.09 2.26 1n8iA1 GLU 273 HB3 0.13 -0.08 0.13 -0.04 1.99 2.13 1n8iA1 GLU 273 HG2 0.12 0.07 0.03 -0.04 2.34 2.53 1n8iA1 GLU 273 HG3 0.09 -0.03 0.05 -0.04 2.34 2.40 1n8iA1 ASP 274 H 0.14 0.12 0.09 -0.55 8.40 8.20 1n8iA1 ASP 274 HA 0.22 0.15 0.33 -0.75 4.63 4.57 1n8iA1 ASP 274 HB2 0.14 0.06 0.10 -0.04 2.71 2.97 1n8iA1 ASP 274 HB3 0.13 -0.16 0.14 -0.04 2.70 2.76 1n8iA1 SER 275 H 0.11 0.01 -0.49 -0.55 8.46 7.55 1n8iA1 SER 275 HA 0.18 0.40 0.89 -0.75 4.49 5.21 1n8iA1 SER 275 HB2 0.08 0.08 0.02 -0.04 3.95 4.08 1n8iA1 SER 275 HB3 0.07 -0.08 -0.12 -0.04 3.93 3.76 1n8iA1 VAL 276 H 0.10 0.53 -0.12 -0.55 8.24 8.20 1n8iA1 VAL 276 HA -0.11 0.12 0.95 -0.75 4.13 4.33 1n8iA1 VAL 276 HB -0.16 0.04 -0.02 -0.04 2.12 1.94 1n8iA1 VAL 276 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.65 1n8iA1 VAL 276 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.58 1n8iA1 ALA 277 H -0.38 0.29 0.05 -0.55 8.40 7.81 1n8iA1 ALA 277 HA -0.64 0.11 0.73 -0.75 4.34 3.79 1n8iA1 ALA 277 HB3 -1.62 0.07 -0.18 -0.04 1.41 -0.36 1n8iA1 ALA 278 H -0.14 0.29 -0.06 -0.55 8.40 7.95 1n8iA1 ALA 278 HA -0.16 0.10 0.77 -0.75 4.34 4.29 1n8iA1 ALA 278 HB3 -0.05 0.02 -0.10 -0.04 1.41 1.24 1n8iA1 VAL 279 H -0.13 0.18 0.07 -0.55 8.24 7.81 1n8iA1 VAL 279 HA -0.11 0.25 1.00 -0.75 4.13 4.52 1n8iA1 VAL 279 HB -0.00 0.05 0.18 -0.04 2.12 2.30 1n8iA1 VAL 279 HG13 -0.32 0.01 -0.14 -0.04 0.97 0.47 1n8iA1 VAL 279 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 1n8iA1 ASP 280 H -0.03 0.11 0.08 -0.55 8.40 8.01 1n8iA1 ASP 280 HA 0.05 0.13 0.55 -0.75 4.63 4.60 1n8iA1 ASP 280 HB2 0.02 -0.09 0.15 -0.04 2.71 2.75 1n8iA1 ASP 280 HB3 0.03 0.25 -0.03 -0.04 2.70 2.91 1n8iA1 ALA 281 H 0.04 0.28 0.10 -0.55 8.40 8.27 1n8iA1 ALA 281 HA 0.04 0.08 0.41 -0.75 4.34 4.13 1n8iA1 ALA 281 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1n8iA1 ALA 282 H 0.00 0.11 -0.15 -0.55 8.40 7.82 1n8iA1 ALA 282 HA -0.02 0.11 0.38 -0.75 4.34 4.05 1n8iA1 ALA 282 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1n8iA1 ASP 283 H -0.05 0.00 -0.25 -0.55 8.40 7.56 1n8iA1 ASP 283 HA -0.10 0.19 0.51 -0.75 4.63 4.48 1n8iA1 ASP 283 HB2 -0.08 -0.19 0.19 -0.04 2.71 2.59 1n8iA1 ASP 283 HB3 -0.13 0.14 0.17 -0.04 2.70 2.85 1n8iA1 LYS 284 H -0.08 0.46 -0.04 -0.55 8.42 8.21 1n8iA1 LYS 284 HA -0.22 0.05 0.39 -0.75 4.32 3.78 1n8iA1 LYS 284 HB2 -0.08 0.04 0.10 -0.04 1.87 1.89 1n8iA1 LYS 284 HB3 -0.43 0.01 -0.03 -0.04 1.79 1.30 1n8iA1 LYS 284 HG2 -0.01 0.08 -0.08 -0.04 1.46 1.41 1n8iA1 LYS 284 HG3 0.06 -0.07 -0.11 -0.04 1.46 1.30 1n8iA1 LYS 284 HD2 -0.04 -0.00 -0.04 -0.04 1.69 1.57 1n8iA1 LYS 284 HD3 0.07 0.05 -0.08 -0.04 1.68 1.68 1n8iA1 LYS 284 HE2 0.12 -0.02 -0.07 -0.04 2.99 2.98 1n8iA1 LYS 284 HE3 -0.37 0.01 -0.03 -0.04 2.99 2.55 1n8iA1 VAL 285 H -0.12 0.60 -0.19 -0.55 8.24 7.98 1n8iA1 VAL 285 HA -0.29 0.00 0.38 -0.75 4.13 3.46 1n8iA1 VAL 285 HB -0.08 0.10 0.10 -0.04 2.12 2.20 1n8iA1 VAL 285 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.59 1n8iA1 VAL 285 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1n8iA1 LEU 286 H -0.13 0.39 -0.18 -0.55 8.37 7.91 1n8iA1 LEU 286 HA -0.09 0.04 0.42 -0.75 4.35 3.96 1n8iA1 LEU 286 HB2 -0.12 0.09 0.19 -0.04 1.64 1.76 1n8iA1 LEU 286 HB3 -0.09 0.02 0.11 -0.04 1.64 1.64 1n8iA1 LEU 286 HG -0.08 0.32 0.20 -0.04 1.64 2.04 1n8iA1 LEU 286 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 1n8iA1 LEU 286 HD23 -0.05 -0.02 0.04 -0.04 0.89 0.81 1n8iA1 GLY 287 H -0.16 0.36 -0.30 -0.55 8.43 7.78 1n8iA1 GLY 287 HA2 -0.19 0.11 0.28 -0.51 4.01 3.69 1n8iA1 GLY 287 HA3 -0.23 -0.02 0.21 -0.51 4.01 3.46 1n8iA1 TYR 288 H -0.10 0.73 0.07 -0.55 8.29 8.44 1n8iA1 TYR 288 HA 0.52 0.01 0.35 -0.75 4.56 4.69 1n8iA1 TYR 288 HB2 -0.57 0.03 0.09 -0.04 3.06 2.57 1n8iA1 TYR 288 HB3 0.06 0.02 -0.06 -0.04 2.98 2.95 1n8iA1 TYR 288 HD2 -0.05 -0.00 -0.14 -0.04 7.15 6.92 1n8iA1 TYR 288 HE2 -0.34 -0.05 -0.09 -0.04 6.85 6.33 1n8iA1 ARG 289 H -0.17 0.69 -0.23 -0.55 8.46 8.19 1n8iA1 ARG 289 HA 0.42 0.03 0.37 -0.75 4.34 4.41 1n8iA1 ARG 289 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.87 1n8iA1 ARG 289 HB3 0.00 0.11 0.10 -0.04 1.80 1.97 1n8iA1 ARG 289 HG2 0.11 -0.00 -0.16 -0.04 1.67 1.57 1n8iA1 ARG 289 HG3 0.28 -0.01 0.03 -0.04 1.67 1.94 1n8iA1 ARG 289 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.21 1n8iA1 ARG 289 HD3 0.09 0.02 -0.02 -0.04 3.22 3.26 1n8iA1 ASN 290 H 0.08 0.43 -0.21 -0.55 8.53 8.28 1n8iA1 ASN 290 HA 0.08 0.01 0.48 -0.75 4.76 4.57 1n8iA1 ASN 290 HB2 0.03 0.17 0.18 -0.04 2.88 3.22 1n8iA1 ASN 290 HB3 0.06 -0.07 -0.03 -0.04 2.79 2.71 1n8iA1 ASN 290 HD21 -0.06 -0.09 -0.09 -0.04 7.03 6.75 1n8iA1 ASN 290 HD22 -0.07 0.36 0.04 -0.04 7.74 8.03 1n8iA1 TRP 291 H 0.41 0.53 -0.16 -0.55 7.97 8.21 1n8iA1 TRP 291 HA 0.13 0.01 0.38 -0.75 4.62 4.39 1n8iA1 TRP 291 HB2 0.41 -0.05 0.03 -0.04 3.23 3.58 1n8iA1 TRP 291 HB3 0.39 0.13 0.12 -0.04 3.23 3.83 1n8iA1 TRP 291 HD1 0.23 -0.04 -0.07 -0.04 7.22 7.30 1n8iA1 TRP 291 HE1 0.08 0.31 0.05 -0.04 10.20 10.60 1n8iA1 TRP 291 HE3 0.15 -0.03 0.02 -0.04 7.59 7.68 1n8iA1 TRP 291 HZ2 0.08 0.03 -0.09 -0.04 7.44 7.42 1n8iA1 TRP 291 HZ3 0.12 0.01 -0.07 -0.04 7.13 7.16 1n8iA1 TRP 291 HH2 0.12 0.09 -0.27 -0.04 7.19 7.09 1n8iA1 LEU 292 H 0.29 0.49 -0.27 -0.55 8.37 8.33 1n8iA1 LEU 292 HA -0.16 0.08 0.39 -0.75 4.35 3.91 1n8iA1 LEU 292 HB2 0.26 -0.04 0.04 -0.04 1.64 1.86 1n8iA1 LEU 292 HB3 0.21 0.08 0.15 -0.04 1.64 2.04 1n8iA1 LEU 292 HG -0.15 -0.03 -0.30 -0.04 1.64 1.12 1n8iA1 LEU 292 HD13 -0.36 0.02 0.02 -0.04 0.93 0.56 1n8iA1 LEU 292 HD23 -0.13 0.01 -0.19 -0.04 0.89 0.54 1n8iA1 GLY 293 H 0.07 0.55 -0.14 -0.55 8.43 8.36 1n8iA1 GLY 293 HA2 -0.04 0.01 0.32 -0.51 4.01 3.79 1n8iA1 GLY 293 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1n8iA1 LEU 294 H 0.01 0.47 -0.33 -0.55 8.37 7.98 1n8iA1 LEU 294 HA 0.00 0.00 0.42 -0.75 4.35 4.02 1n8iA1 LEU 294 HB2 0.03 0.12 0.14 -0.04 1.64 1.89 1n8iA1 LEU 294 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1n8iA1 LEU 294 HG 0.12 0.11 -0.00 -0.04 1.64 1.82 1n8iA1 LEU 294 HD13 0.33 -0.05 -0.12 -0.04 0.93 1.06 1n8iA1 LEU 294 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 1n8iA1 ASN 295 H -0.33 0.45 -0.12 -0.55 8.53 7.98 1n8iA1 ASN 295 HA -0.21 0.06 0.45 -0.75 4.76 4.31 1n8iA1 ASN 295 HB2 -0.44 0.10 0.13 -0.04 2.88 2.64 1n8iA1 ASN 295 HB3 -0.22 -0.09 -0.05 -0.04 2.79 2.39 1n8iA1 ASN 295 HD21 -3.51 -0.11 -0.05 -0.04 7.03 3.32 1n8iA1 ASN 295 HD22 -1.75 0.48 0.05 -0.04 7.74 6.48 1n8iA1 LYS 296 H -0.15 0.48 -0.17 -0.55 8.42 8.03 1n8iA1 LYS 296 HA -0.07 0.19 0.59 -0.75 4.32 4.27 1n8iA1 LYS 296 HB2 -0.13 -0.06 0.08 -0.04 1.87 1.72 1n8iA1 LYS 296 HB3 -0.12 -0.10 0.11 -0.04 1.79 1.64 1n8iA1 LYS 296 HG2 -0.32 0.04 0.03 -0.04 1.46 1.17 1n8iA1 LYS 296 HG3 -0.38 0.10 0.03 -0.04 1.46 1.17 1n8iA1 LYS 296 HD2 -0.64 0.12 0.00 -0.04 1.69 1.13 1n8iA1 LYS 296 HD3 -0.25 -0.10 -0.06 -0.04 1.68 1.23 1n8iA1 LYS 296 HE2 -0.14 -0.09 0.03 -0.04 2.99 2.75 1n8iA1 LYS 296 HE3 -0.19 0.04 0.04 -0.04 2.99 2.84 1n8iA1 GLY 297 H -0.07 0.23 -0.58 -0.55 8.43 7.47 1n8iA1 GLY 297 HA2 -0.02 0.07 0.33 -0.51 4.01 3.87 1n8iA1 GLY 297 HA3 -0.03 0.07 0.41 -0.51 4.01 3.95 1n8iA1 ASP 298 H -0.04 0.14 -0.24 -0.55 8.40 7.71 1n8iA1 ASP 298 HA -0.02 0.24 0.87 -0.75 4.63 4.97 1n8iA1 ASP 298 HB2 -0.03 -0.05 0.12 -0.04 2.71 2.71 1n8iA1 ASP 298 HB3 -0.04 0.04 -0.08 -0.04 2.70 2.58 1n8iA1 LEU 299 H -0.01 0.27 -0.21 -0.55 8.37 7.87 1n8iA1 LEU 299 HA 0.01 0.00 0.45 -0.75 4.35 4.05 1n8iA1 LEU 299 HB2 0.02 -0.14 -0.22 -0.04 1.64 1.27 1n8iA1 LEU 299 HB3 0.02 0.03 -0.11 -0.04 1.64 1.54 1n8iA1 LEU 299 HG 0.02 0.02 -0.29 -0.04 1.64 1.35 1n8iA1 LEU 299 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1n8iA1 LEU 299 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1n8iA1 ALA 300 H 0.01 0.16 0.18 -0.55 8.40 8.20 1n8iA1 ALA 300 HA 0.01 0.41 0.87 -0.75 4.34 4.88 1n8iA1 ALA 300 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 1n8iA1 ALA 301 H 0.01 0.64 0.22 -0.55 8.40 8.72 1n8iA1 ALA 301 HA -0.00 0.19 0.82 -0.75 4.34 4.60 1n8iA1 ALA 301 HB3 -0.00 -0.02 -0.10 -0.04 1.41 1.26 1n8iA1 ARG 312 HA 0.01 -0.08 0.34 -0.75 4.34 3.86 1n8iA1 ARG 312 HB2 0.02 0.07 0.01 -0.04 1.90 1.96 1n8iA1 ARG 312 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 1n8iA1 ARG 312 HG2 0.03 0.03 -0.51 -0.04 1.67 1.17 1n8iA1 ARG 312 HG3 0.03 -0.03 -0.29 -0.04 1.67 1.34 1n8iA1 ARG 312 HD2 0.06 -0.10 -0.07 -0.04 3.22 3.06 1n8iA1 ARG 312 HD3 0.05 0.03 -0.11 -0.04 3.22 3.14 1n8iA1 VAL 313 H 0.01 0.12 0.13 -0.55 8.24 7.95 1n8iA1 VAL 313 HA 0.01 0.31 0.92 -0.75 4.13 4.62 1n8iA1 VAL 313 HB 0.00 0.06 0.13 -0.04 2.12 2.27 1n8iA1 VAL 313 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.74 1n8iA1 VAL 313 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1n8iA1 LEU 314 H 0.01 0.25 0.13 -0.55 8.37 8.22 1n8iA1 LEU 314 HA 0.03 0.00 0.53 -0.75 4.35 4.16 1n8iA1 LEU 314 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 1n8iA1 LEU 314 HB3 0.03 0.10 0.01 -0.04 1.64 1.74 1n8iA1 LEU 314 HG 0.03 -0.03 0.01 -0.04 1.64 1.60 1n8iA1 LEU 314 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 1n8iA1 LEU 314 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1n8iA1 ASN 315 H 0.04 0.08 0.16 -0.55 8.53 8.27 1n8iA1 ASN 315 HA 0.00 -0.00 0.46 -0.75 4.76 4.46 1n8iA1 ASN 315 HB2 0.06 0.13 0.13 -0.04 2.88 3.16 1n8iA1 ASN 315 HB3 0.00 0.07 0.11 -0.04 2.79 2.93 1n8iA1 ASN 315 HD21 0.05 -0.08 0.09 -0.04 7.03 7.05 1n8iA1 ASN 315 HD22 0.09 0.17 0.17 -0.04 7.74 8.13 1n8iA1 ARG 316 H -0.03 0.01 0.16 -0.55 8.46 8.05 1n8iA1 ARG 316 HA -0.01 0.15 0.57 -0.75 4.34 4.30 1n8iA1 ARG 316 HB2 -0.06 0.02 0.05 -0.04 1.90 1.86 1n8iA1 ARG 316 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.84 1n8iA1 ARG 316 HG2 -0.03 -0.05 0.08 -0.04 1.67 1.63 1n8iA1 ARG 316 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.58 1n8iA1 ARG 316 HD2 -0.02 0.10 -0.07 -0.04 3.22 3.19 1n8iA1 ARG 316 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 1n8iA1 ASP 317 H -0.02 0.10 0.14 -0.55 8.40 8.06 1n8iA1 ASP 317 HA 0.01 -0.03 0.56 -0.75 4.63 4.41 1n8iA1 ASP 317 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 1n8iA1 ASP 317 HB3 0.01 0.18 -0.03 -0.04 2.70 2.82 1n8iA1 ARG 318 H -0.09 0.59 0.19 -0.55 8.46 8.61 1n8iA1 ARG 318 HA -0.32 0.09 0.75 -0.75 4.34 4.10 1n8iA1 ARG 318 HB2 -0.28 -0.00 0.02 -0.04 1.90 1.59 1n8iA1 ARG 318 HB3 -0.69 -0.02 -0.08 -0.04 1.80 0.98 1n8iA1 ARG 318 HG2 -0.47 -0.02 -0.08 -0.04 1.67 1.06 1n8iA1 ARG 318 HG3 -0.38 0.04 -0.08 -0.04 1.67 1.22 1n8iA1 ARG 318 HD2 -1.71 0.04 -0.09 -0.04 3.22 1.42 1n8iA1 ARG 318 HD3 -1.95 0.04 -0.14 -0.04 3.22 1.13 1n8iA1 ASN 319 H -0.45 0.13 0.17 -0.55 8.53 7.84 1n8iA1 ASN 319 HA -0.32 0.26 0.98 -0.75 4.76 4.93 1n8iA1 ASN 319 HB2 -0.29 -0.06 0.12 -0.04 2.88 2.61 1n8iA1 ASN 319 HB3 -0.25 0.02 0.02 -0.04 2.79 2.54 1n8iA1 ASN 319 HD21 -0.12 0.04 -0.05 -0.04 7.03 6.85 1n8iA1 ASN 319 HD22 -0.19 -0.04 0.04 -0.04 7.74 7.51 1n8iA1 TYR 320 H -0.50 0.73 0.41 -0.55 8.29 8.37 1n8iA1 TYR 320 HA -0.38 0.14 0.80 -0.75 4.56 4.36 1n8iA1 TYR 320 HB2 -1.59 0.02 -0.16 -0.04 3.06 1.30 1n8iA1 TYR 320 HB3 -0.49 -0.05 0.01 -0.04 2.98 2.42 1n8iA1 TYR 320 HD2 -0.34 0.00 -0.30 -0.04 7.15 6.47 1n8iA1 TYR 320 HE2 -0.28 -0.02 -0.24 -0.04 6.85 6.26 1n8iA1 THR 321 H -0.35 0.56 0.35 -0.55 8.28 8.30 1n8iA1 THR 321 HA -0.21 0.19 0.97 -0.75 4.39 4.58 1n8iA1 THR 321 HB -1.08 -0.00 0.11 -0.04 4.32 3.31 1n8iA1 THR 321 HG23 -0.14 0.07 -0.13 -0.04 1.22 0.98 1n8iA1 ALA 322 H 0.08 0.96 0.22 -0.55 8.40 9.11 1n8iA1 ALA 322 HA 0.21 0.27 0.43 -0.75 4.34 4.49 1n8iA1 ALA 322 HB3 0.08 -0.05 0.06 -0.04 1.41 1.46 1n8iA1 PRO 323 HA 0.26 0.04 0.28 -0.51 4.44 4.51 1n8iA1 PRO 323 HB2 0.14 0.25 0.03 -0.04 2.28 2.65 1n8iA1 PRO 323 HB3 -0.76 -0.00 -0.05 -0.04 2.02 1.17 1n8iA1 PRO 323 HG2 -0.05 -0.08 0.04 -0.04 2.03 1.90 1n8iA1 PRO 323 HG3 -0.20 0.26 0.02 -0.04 2.03 2.08 1n8iA1 PRO 323 HD2 -0.12 0.06 0.14 -0.04 3.68 3.72 1n8iA1 PRO 323 HD3 -0.35 0.19 -0.32 -0.04 3.65 3.13 1n8iA1 GLY 324 H 0.03 0.05 -0.43 -0.55 8.43 7.53 1n8iA1 GLY 324 HA2 0.09 0.11 0.51 -0.51 4.01 4.21 1n8iA1 GLY 324 HA3 0.05 -0.01 0.23 -0.51 4.01 3.77 1n8iA1 GLY 325 H 0.06 0.40 -0.33 -0.55 8.43 8.02 1n8iA1 GLY 325 HA2 0.10 0.03 0.25 -0.51 4.01 3.87 1n8iA1 GLY 325 HA3 0.06 0.17 0.88 -0.51 4.01 4.62 1n8iA1 GLY 326 H 0.04 0.04 -0.08 -0.55 8.43 7.88 1n8iA1 GLY 326 HA2 0.03 0.07 0.44 -0.51 4.01 4.03 1n8iA1 GLY 326 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1n8iA1 GLN 327 H 0.02 0.11 0.24 -0.55 8.47 8.30 1n8iA1 GLN 327 HA -0.06 0.27 1.03 -0.75 4.36 4.83 1n8iA1 GLN 327 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.20 1n8iA1 GLN 327 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 1n8iA1 GLN 327 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1n8iA1 GLN 327 HG3 -0.04 -0.03 0.03 -0.04 2.39 2.31 1n8iA1 GLN 327 HE21 -0.14 -0.05 -0.15 -0.04 6.97 6.59 1n8iA1 GLN 327 HE22 -0.12 -0.02 -0.03 -0.04 7.69 7.49 1n8iA1 PHE 328 H -0.28 0.72 0.41 -0.55 8.34 8.65 1n8iA1 PHE 328 HA -0.01 0.11 0.67 -0.75 4.62 4.64 1n8iA1 PHE 328 HB2 -0.00 0.02 0.10 -0.04 3.15 3.23 1n8iA1 PHE 328 HB3 -0.02 -0.01 -0.25 -0.04 3.06 2.73 1n8iA1 PHE 328 HD2 -0.02 0.02 -0.33 -0.04 7.28 6.91 1n8iA1 PHE 328 HE2 -0.16 0.01 -0.28 -0.04 7.38 6.91 1n8iA1 PHE 328 HZ -0.26 0.05 -0.21 -0.04 7.32 6.87 1n8iA1 THR 329 H 0.23 0.21 0.19 -0.55 8.28 8.36 1n8iA1 THR 329 HA -0.03 0.33 1.12 -0.75 4.39 5.05 1n8iA1 THR 329 HB 0.05 -0.03 0.01 -0.04 4.32 4.31 1n8iA1 THR 329 HG23 0.00 0.02 -0.27 -0.04 1.22 0.93 1n8iA1 LEU 330 H 0.09 0.66 0.29 -0.55 8.37 8.87 1n8iA1 LEU 330 HA 0.18 0.19 0.90 -0.75 4.35 4.87 1n8iA1 LEU 330 HB2 0.23 -0.06 0.00 -0.04 1.64 1.77 1n8iA1 LEU 330 HB3 0.35 0.10 0.00 -0.04 1.64 2.06 1n8iA1 LEU 330 HG 0.31 -0.06 -0.29 -0.04 1.64 1.57 1n8iA1 LEU 330 HD13 -0.33 -0.01 -0.14 -0.04 0.93 0.41 1n8iA1 LEU 330 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 1n8iA1 PRO 331 HA 0.13 -0.01 0.49 -0.51 4.44 4.54 1n8iA1 PRO 331 HB2 0.15 0.22 0.11 -0.04 2.28 2.71 1n8iA1 PRO 331 HB3 0.11 0.06 0.16 -0.04 2.02 2.31 1n8iA1 PRO 331 HG2 0.22 0.04 0.13 -0.04 2.03 2.38 1n8iA1 PRO 331 HG3 0.11 0.02 0.13 -0.04 2.03 2.25 1n8iA1 PRO 331 HD2 0.20 0.06 0.24 -0.04 3.68 4.14 1n8iA1 PRO 331 HD3 0.13 0.13 0.20 -0.04 3.65 4.07 1n8iA1 GLY 332 H 0.12 0.15 0.15 -0.55 8.43 8.30 1n8iA1 GLY 332 HA2 0.35 0.10 0.66 -0.51 4.01 4.60 1n8iA1 GLY 332 HA3 0.09 0.21 0.26 -0.51 4.01 4.05 1n8iA1 ARG 333 H 0.18 0.04 -0.29 -0.55 8.46 7.84 1n8iA1 ARG 333 HA 0.13 0.24 0.96 -0.75 4.34 4.93 1n8iA1 ARG 333 HB2 0.09 -0.02 -0.03 -0.04 1.90 1.89 1n8iA1 ARG 333 HB3 0.08 0.09 0.00 -0.04 1.80 1.94 1n8iA1 ARG 333 HG2 0.07 -0.09 -0.12 -0.04 1.67 1.49 1n8iA1 ARG 333 HG3 0.09 -0.00 -0.49 -0.04 1.67 1.22 1n8iA1 ARG 333 HD2 0.05 0.02 -0.05 -0.04 3.22 3.20 1n8iA1 ARG 333 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.13 1n8iA1 SER 334 H 0.08 0.55 0.28 -0.55 8.46 8.82 1n8iA1 SER 334 HA 0.02 0.21 0.48 -0.75 4.49 4.45 1n8iA1 SER 334 HB2 0.02 0.09 -0.08 -0.04 3.95 3.95 1n8iA1 SER 334 HB3 0.06 -0.12 0.04 -0.04 3.93 3.87 1n8iA1 LEU 335 H 0.05 0.57 0.35 -0.55 8.37 8.80 1n8iA1 LEU 335 HA 0.08 0.12 0.58 -0.75 4.35 4.38 1n8iA1 LEU 335 HB2 0.03 0.02 0.20 -0.04 1.64 1.85 1n8iA1 LEU 335 HB3 0.05 -0.03 0.19 -0.04 1.64 1.80 1n8iA1 LEU 335 HG -0.11 0.01 -0.25 -0.04 1.64 1.26 1n8iA1 LEU 335 HD13 0.10 -0.03 0.04 -0.04 0.93 1.00 1n8iA1 LEU 335 HD23 -0.17 -0.05 -0.04 -0.04 0.89 0.58 1n8iA1 MET 336 H 0.15 0.17 0.21 -0.55 8.47 8.45 1n8iA1 MET 336 HA 0.28 0.19 0.93 -0.75 4.52 5.17 1n8iA1 MET 336 HB2 0.34 -0.02 0.10 -0.04 2.15 2.53 1n8iA1 MET 336 HB3 0.49 0.00 0.02 -0.04 2.03 2.50 1n8iA1 MET 336 HG2 0.20 -0.05 -0.12 -0.04 2.63 2.62 1n8iA1 MET 336 HG3 0.16 0.18 0.08 -0.04 2.56 2.94 1n8iA1 MET 336 HE3 -0.01 0.04 -0.13 -0.04 2.10 1.95 1n8iA1 PHE 337 H 0.44 0.69 0.47 -0.55 8.34 9.39 1n8iA1 PHE 337 HA 0.27 0.24 0.82 -0.75 4.62 5.20 1n8iA1 PHE 337 HB2 0.11 -0.07 -0.05 -0.04 3.15 3.10 1n8iA1 PHE 337 HB3 0.13 -0.12 -0.10 -0.04 3.06 2.94 1n8iA1 PHE 337 HD2 0.11 0.02 -0.30 -0.04 7.28 7.06 1n8iA1 PHE 337 HE2 0.01 0.01 -0.26 -0.04 7.38 7.10 1n8iA1 PHE 337 HZ 0.10 0.07 -0.21 -0.04 7.32 7.24 1n8iA1 VAL 338 H 0.19 0.58 0.35 -0.55 8.24 8.81 1n8iA1 VAL 338 HA -0.27 0.27 0.94 -0.75 4.13 4.31 1n8iA1 VAL 338 HB -1.66 0.10 -0.10 -0.04 2.12 0.42 1n8iA1 VAL 338 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.83 1n8iA1 VAL 338 HG23 -0.68 -0.02 -0.13 -0.04 0.95 0.07 1n8iA1 ARG 339 H 0.00 0.54 0.16 -0.55 8.46 8.61 1n8iA1 ARG 339 HA 0.11 0.21 1.10 -0.75 4.34 5.01 1n8iA1 ARG 339 HB2 0.10 0.03 -0.05 -0.04 1.90 1.94 1n8iA1 ARG 339 HB3 0.07 -0.23 0.15 -0.04 1.80 1.75 1n8iA1 ARG 339 HG2 0.13 -0.06 -0.19 -0.04 1.67 1.51 1n8iA1 ARG 339 HG3 0.15 0.26 -0.07 -0.04 1.67 1.96 1n8iA1 ARG 339 HD2 0.22 -0.06 -0.09 -0.04 3.22 3.25 1n8iA1 ARG 339 HD3 0.29 0.07 -0.12 -0.04 3.22 3.41 1n8iA1 ASN 340 H 0.08 0.48 0.22 -0.55 8.53 8.76 1n8iA1 ASN 340 HA 0.01 0.01 0.46 -0.75 4.76 4.49 1n8iA1 ASN 340 HB2 0.10 0.09 0.03 -0.04 2.88 3.06 1n8iA1 ASN 340 HB3 0.07 0.02 0.06 -0.04 2.79 2.89 1n8iA1 ASN 340 HD21 -0.03 0.09 -0.33 -0.04 7.03 6.72 1n8iA1 ASN 340 HD22 0.12 0.02 -0.16 -0.04 7.74 7.69 1n8iA1 VAL 341 H 0.08 0.09 0.06 -0.55 8.24 7.92 1n8iA1 VAL 341 HA 0.08 -0.01 0.50 -0.75 4.13 3.95 1n8iA1 VAL 341 HB 0.08 -0.10 0.06 -0.04 2.12 2.11 1n8iA1 VAL 341 HG13 0.15 -0.00 -0.07 -0.04 0.97 1.01 1n8iA1 VAL 341 HG23 0.12 0.05 -0.25 -0.04 0.95 0.83 1n8iA1 GLY 342 H -0.01 -0.04 0.06 -0.55 8.43 7.90 1n8iA1 GLY 342 HA2 -0.13 0.26 0.43 -0.51 4.01 4.06 1n8iA1 GLY 342 HA3 -0.10 0.02 0.27 -0.51 4.01 3.70 1n8iA1 HIS 343 H -0.20 0.23 0.07 -0.55 8.41 7.97 1n8iA1 HIS 343 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1n8iA1 HIS 343 HB2 -0.04 0.02 0.03 -0.04 3.26 3.23 1n8iA1 HIS 343 HB3 -0.16 0.06 0.11 -0.04 3.20 3.17 1n8iA1 HIS 343 HD2 0.14 -0.03 -0.12 -0.04 6.97 6.91 1n8iA1 HIS 343 HE1 0.11 0.28 0.00 -0.04 7.75 8.10 1n8iA1 LEU 344 H -0.01 -0.04 -0.34 -0.55 8.37 7.44 1n8iA1 LEU 344 HA 0.08 0.19 0.50 -0.75 4.35 4.38 1n8iA1 LEU 344 HB2 -0.08 0.04 0.05 -0.04 1.64 1.61 1n8iA1 LEU 344 HB3 -0.15 -0.16 0.11 -0.04 1.64 1.40 1n8iA1 LEU 344 HG 0.02 0.01 -0.39 -0.04 1.64 1.24 1n8iA1 LEU 344 HD13 0.10 0.03 -0.01 -0.04 0.93 1.01 1n8iA1 LEU 344 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1n8iA1 MET 345 H 0.02 -0.02 -0.00 -0.55 8.47 7.92 1n8iA1 MET 345 HA 0.06 0.13 0.43 -0.75 4.52 4.39 1n8iA1 MET 345 HB2 0.03 -0.07 0.04 -0.04 2.15 2.11 1n8iA1 MET 345 HB3 -0.03 0.22 0.09 -0.04 2.03 2.27 1n8iA1 MET 345 HG2 -0.11 -0.10 0.05 -0.04 2.63 2.42 1n8iA1 MET 345 HG3 -0.25 0.01 0.01 -0.04 2.56 2.28 1n8iA1 MET 345 HE3 -0.36 0.04 -0.09 -0.04 2.10 1.65 1n8iA1 THR 346 H 0.04 0.19 0.21 -0.55 8.28 8.17 1n8iA1 THR 346 HA 0.07 0.08 0.75 -0.75 4.39 4.53 1n8iA1 THR 346 HB -0.09 0.00 -0.38 -0.04 4.32 3.81 1n8iA1 THR 346 HG23 -0.38 0.01 -0.20 -0.04 1.22 0.62 1n8iA1 ASN 347 H 0.08 0.66 0.16 -0.55 8.53 8.89 1n8iA1 ASN 347 HA 0.13 0.16 0.68 -0.75 4.76 4.97 1n8iA1 ASN 347 HB2 0.17 0.08 -0.26 -0.04 2.88 2.83 1n8iA1 ASN 347 HB3 0.15 0.00 -0.01 -0.04 2.79 2.90 1n8iA1 ASN 347 HD21 0.10 -0.15 -0.47 -0.04 7.03 6.47 1n8iA1 ASN 347 HD22 0.21 0.13 -0.07 -0.04 7.74 7.97 1n8iA1 ASP 348 H 0.09 0.27 0.12 -0.55 8.40 8.33 1n8iA1 ASP 348 HA 0.06 0.22 0.42 -0.75 4.63 4.57 1n8iA1 ASP 348 HB2 0.04 0.09 0.12 -0.04 2.71 2.92 1n8iA1 ASP 348 HB3 0.05 0.05 0.12 -0.04 2.70 2.87 1n8iA1 ALA 349 H 0.11 0.07 -0.73 -0.55 8.40 7.30 1n8iA1 ALA 349 HA 0.08 -0.12 0.43 -0.75 4.34 3.98 1n8iA1 ALA 349 HB3 0.15 0.02 -0.03 -0.04 1.41 1.50 1n8iA1 ILE 350 H 0.12 0.34 -0.35 -0.55 8.25 7.81 1n8iA1 ILE 350 HA 0.10 0.23 0.76 -0.75 4.18 4.51 1n8iA1 ILE 350 HB 0.18 -0.04 -0.01 -0.04 1.89 1.98 1n8iA1 ILE 350 HG12 0.24 0.03 -0.01 -0.04 1.49 1.71 1n8iA1 ILE 350 HG13 0.28 -0.16 -0.57 -0.04 1.21 0.72 1n8iA1 ILE 350 HG23 0.13 0.01 -0.23 -0.04 0.93 0.81 1n8iA1 ILE 350 HD13 0.49 0.01 -0.11 -0.04 0.88 1.23 1n8iA1 VAL 351 H 0.05 0.49 0.23 -0.55 8.24 8.46 1n8iA1 VAL 351 HA 0.03 0.27 0.82 -0.75 4.13 4.49 1n8iA1 VAL 351 HB 0.01 -0.09 -0.34 -0.04 2.12 1.66 1n8iA1 VAL 351 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 1n8iA1 VAL 351 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 1n8iA1 ASP 352 H 0.01 0.38 0.13 -0.55 8.40 8.37 1n8iA1 ASP 352 HA 0.02 0.36 0.91 -0.75 4.63 5.16 1n8iA1 ASP 352 HB2 0.01 -0.01 0.27 -0.04 2.71 2.95 1n8iA1 ASP 352 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1n8iA1 THR 353 H 0.01 0.27 0.20 -0.55 8.28 8.21 1n8iA1 THR 353 HA -0.00 0.12 0.28 -0.75 4.39 4.03 1n8iA1 THR 353 HB 0.00 -0.06 0.08 -0.04 4.32 4.31 1n8iA1 THR 353 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1n8iA1 ASP 354 H 0.00 0.01 -0.20 -0.55 8.40 7.67 1n8iA1 ASP 354 HA -0.00 0.16 0.45 -0.75 4.63 4.49 1n8iA1 ASP 354 HB2 -0.00 -0.11 0.02 -0.04 2.71 2.57 1n8iA1 ASP 354 HB3 -0.00 0.05 0.05 -0.04 2.70 2.77 1n8iA1 GLY 355 H 0.00 0.41 -0.50 -0.55 8.43 7.80 1n8iA1 GLY 355 HA2 0.00 0.08 0.19 -0.51 4.01 3.77 1n8iA1 GLY 355 HA3 0.00 0.18 0.68 -0.51 4.01 4.36 1n8iA1 SER 356 H -0.01 -0.06 -0.17 -0.55 8.46 7.67 1n8iA1 SER 356 HA -0.02 0.09 0.47 -0.75 4.49 4.28 1n8iA1 SER 356 HB2 -0.02 -0.12 0.08 -0.04 3.95 3.85 1n8iA1 SER 356 HB3 -0.05 0.13 -0.02 -0.04 3.93 3.94 1n8iA1 GLU 357 H -0.03 0.10 0.17 -0.55 8.60 8.29 1n8iA1 GLU 357 HA 0.01 0.19 0.53 -0.75 4.29 4.26 1n8iA1 GLU 357 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 1n8iA1 GLU 357 HB3 0.00 -0.09 -0.22 -0.04 1.99 1.64 1n8iA1 GLU 357 HG2 0.03 -0.05 -0.17 -0.04 2.34 2.12 1n8iA1 GLU 357 HG3 0.01 0.12 0.02 -0.04 2.34 2.46 1n8iA1 VAL 358 H 0.03 0.62 0.35 -0.55 8.24 8.69 1n8iA1 VAL 358 HA -0.05 0.10 0.61 -0.75 4.13 4.03 1n8iA1 VAL 358 HB 0.12 -0.01 0.07 -0.04 2.12 2.25 1n8iA1 VAL 358 HG13 0.13 0.04 -0.09 -0.04 0.97 1.01 1n8iA1 VAL 358 HG23 0.07 0.03 -0.25 -0.04 0.95 0.76 1n8iA1 PHE 359 H 0.05 0.15 0.15 -0.55 8.34 8.14 1n8iA1 PHE 359 HA 0.08 0.17 0.51 -0.75 4.62 4.63 1n8iA1 PHE 359 HB2 0.10 -0.03 0.16 -0.04 3.15 3.34 1n8iA1 PHE 359 HB3 0.12 -0.11 0.00 -0.04 3.06 3.03 1n8iA1 PHE 359 HD2 0.06 0.05 -0.02 -0.04 7.28 7.34 1n8iA1 PHE 359 HE2 0.01 0.12 0.05 -0.04 7.38 7.52 1n8iA1 PHE 359 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1n8iA1 GLU 360 H 0.25 0.71 0.29 -0.55 8.60 9.31 1n8iA1 GLU 360 HA 0.21 0.05 0.37 -0.75 4.29 4.16 1n8iA1 GLU 360 HB2 0.17 0.01 -0.30 -0.04 2.09 1.93 1n8iA1 GLU 360 HB3 0.16 0.03 -0.10 -0.04 1.99 2.04 1n8iA1 GLU 360 HG2 0.17 -0.05 -0.16 -0.04 2.34 2.26 1n8iA1 GLU 360 HG3 0.19 -0.04 -0.07 -0.04 2.34 2.38 1n8iA1 GLY 361 H 0.21 0.26 -0.14 -0.55 8.43 8.21 1n8iA1 GLY 361 HA2 0.13 0.05 0.31 -0.51 4.01 3.98 1n8iA1 GLY 361 HA3 0.16 0.17 0.10 -0.51 4.01 3.94 1n8iA1 ILE 362 H 0.21 0.10 -0.40 -0.55 8.25 7.61 1n8iA1 ILE 362 HA 0.08 0.10 0.30 -0.75 4.18 3.90 1n8iA1 ILE 362 HB 0.18 0.10 0.02 -0.04 1.89 2.14 1n8iA1 ILE 362 HG12 0.13 0.05 -0.07 -0.04 1.49 1.56 1n8iA1 ILE 362 HG13 0.20 -0.08 -0.04 -0.04 1.21 1.25 1n8iA1 ILE 362 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 1n8iA1 ILE 362 HD13 0.26 0.01 -0.06 -0.04 0.88 1.04 1n8iA1 MET 363 H 0.15 0.35 -0.25 -0.55 8.47 8.17 1n8iA1 MET 363 HA -0.13 0.04 0.33 -0.75 4.52 4.00 1n8iA1 MET 363 HB2 0.29 0.09 0.07 -0.04 2.15 2.56 1n8iA1 MET 363 HB3 0.55 -0.06 -0.06 -0.04 2.03 2.42 1n8iA1 MET 363 HG2 0.20 -0.02 -0.06 -0.04 2.63 2.71 1n8iA1 MET 363 HG3 0.20 0.24 -0.05 -0.04 2.56 2.91 1n8iA1 MET 363 HE3 0.21 0.05 -0.16 -0.04 2.10 2.15 1n8iA1 ASP 364 H 0.15 0.65 -0.15 -0.55 8.40 8.50 1n8iA1 ASP 364 HA 0.17 -0.04 0.38 -0.75 4.63 4.38 1n8iA1 ASP 364 HB2 0.08 0.16 0.17 -0.04 2.71 3.07 1n8iA1 ASP 364 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.60 1n8iA1 ALA 365 H 0.04 0.52 -0.27 -0.55 8.40 8.14 1n8iA1 ALA 365 HA -0.08 0.02 0.31 -0.75 4.34 3.84 1n8iA1 ALA 365 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1n8iA1 LEU 366 H -0.16 0.38 -0.21 -0.55 8.37 7.84 1n8iA1 LEU 366 HA -0.16 0.09 0.40 -0.75 4.35 3.93 1n8iA1 LEU 366 HB2 -0.66 0.03 0.14 -0.04 1.64 1.11 1n8iA1 LEU 366 HB3 -0.51 -0.02 -0.05 -0.04 1.64 1.01 1n8iA1 LEU 366 HG -0.18 0.08 -0.02 -0.04 1.64 1.48 1n8iA1 LEU 366 HD13 -0.29 -0.04 -0.08 -0.04 0.93 0.48 1n8iA1 LEU 366 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.53 1n8iA1 PHE 367 H -0.29 0.68 0.01 -0.55 8.34 8.19 1n8iA1 PHE 367 HA -0.10 0.09 0.53 -0.75 4.62 4.39 1n8iA1 PHE 367 HB2 -0.56 0.01 0.06 -0.04 3.15 2.62 1n8iA1 PHE 367 HB3 -0.89 -0.03 -0.04 -0.04 3.06 2.06 1n8iA1 PHE 367 HD2 0.04 0.01 -0.13 -0.04 7.28 7.16 1n8iA1 PHE 367 HE2 0.16 -0.03 -0.09 -0.04 7.38 7.37 1n8iA1 PHE 367 HZ 0.46 -0.04 -0.10 -0.04 7.32 7.61 1n8iA1 THR 368 H -0.02 0.62 0.06 -0.55 8.28 8.40 1n8iA1 THR 368 HA 0.42 0.03 0.39 -0.75 4.39 4.47 1n8iA1 THR 368 HB -0.10 -0.00 -0.02 -0.04 4.32 4.15 1n8iA1 THR 368 HG23 -0.39 -0.03 -0.01 -0.04 1.22 0.74 1n8iA1 GLY 369 H -0.02 0.27 -0.53 -0.55 8.43 7.61 1n8iA1 GLY 369 HA2 -0.01 0.02 0.34 -0.51 4.01 3.84 1n8iA1 GLY 369 HA3 -0.09 0.17 0.22 -0.51 4.01 3.80 1n8iA1 LEU 370 H -0.00 0.41 -0.17 -0.55 8.37 8.06 1n8iA1 LEU 370 HA -0.09 0.06 0.38 -0.75 4.35 3.94 1n8iA1 LEU 370 HB2 -0.10 0.02 0.11 -0.04 1.64 1.63 1n8iA1 LEU 370 HB3 -0.05 0.01 0.20 -0.04 1.64 1.76 1n8iA1 LEU 370 HG -0.18 0.10 -0.39 -0.04 1.64 1.13 1n8iA1 LEU 370 HD13 -0.33 0.00 -0.05 -0.04 0.93 0.51 1n8iA1 LEU 370 HD23 -0.70 -0.05 -0.12 -0.04 0.89 -0.03 1n8iA1 ILE 371 H 0.08 0.51 -0.14 -0.55 8.25 8.14 1n8iA1 ILE 371 HA 0.11 0.09 0.34 -0.75 4.18 3.96 1n8iA1 ILE 371 HB 0.32 0.02 0.05 -0.04 1.89 2.25 1n8iA1 ILE 371 HG12 0.16 -0.02 -0.00 -0.04 1.49 1.59 1n8iA1 ILE 371 HG13 0.14 0.12 0.08 -0.04 1.21 1.51 1n8iA1 ILE 371 HG23 -0.24 -0.01 -0.26 -0.04 0.93 0.37 1n8iA1 ILE 371 HD13 0.45 -0.02 -0.10 -0.04 0.88 1.17 1n8iA1 ALA 372 H 0.12 0.47 -0.40 -0.55 8.40 8.05 1n8iA1 ALA 372 HA -0.24 -0.04 0.37 -0.75 4.34 3.67 1n8iA1 ALA 372 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 1n8iA1 ILE 373 H -0.12 0.51 -0.46 -0.55 8.25 7.63 1n8iA1 ILE 373 HA -0.14 0.00 0.34 -0.75 4.18 3.64 1n8iA1 ILE 373 HB -0.32 0.19 0.13 -0.04 1.89 1.85 1n8iA1 ILE 373 HG12 -0.13 -0.07 0.02 -0.04 1.49 1.27 1n8iA1 ILE 373 HG13 -0.12 0.16 0.11 -0.04 1.21 1.32 1n8iA1 ILE 373 HG23 -0.23 -0.01 -0.09 -0.04 0.93 0.56 1n8iA1 ILE 373 HD13 -0.14 -0.02 0.05 -0.04 0.88 0.72 1n8iA1 HIS 374 H -0.19 0.40 -0.23 -0.55 8.41 7.84 1n8iA1 HIS 374 HA -0.10 0.05 0.36 -0.75 4.63 4.19 1n8iA1 HIS 374 HB2 -0.19 0.05 0.01 -0.04 3.26 3.09 1n8iA1 HIS 374 HB3 -0.12 -0.02 -0.11 -0.04 3.20 2.91 1n8iA1 HIS 374 HD2 -0.15 -0.02 0.15 -0.04 6.97 6.91 1n8iA1 HIS 374 HE1 -0.11 0.23 -0.12 -0.04 7.75 7.70 1n8iA1 GLY 375 H -0.12 0.26 -0.30 -0.55 8.43 7.72 1n8iA1 GLY 375 HA2 -0.07 0.33 0.66 -0.51 4.01 4.42 1n8iA1 GLY 375 HA3 -0.12 -0.09 0.43 -0.51 4.01 3.72 1n8iA1 LEU 376 H -0.08 0.49 -0.65 -0.55 8.37 7.58 1n8iA1 LEU 376 HA -0.04 0.07 0.83 -0.75 4.35 4.46 1n8iA1 LEU 376 HB2 -0.09 0.27 0.14 -0.04 1.64 1.92 1n8iA1 LEU 376 HB3 -0.07 -0.10 0.17 -0.04 1.64 1.60 1n8iA1 LEU 376 HG -0.09 0.14 -0.09 -0.04 1.64 1.56 1n8iA1 LEU 376 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 1n8iA1 LEU 376 HD23 -0.08 -0.02 -0.16 -0.04 0.89 0.58 1n8iA1 LYS 377 H -0.04 0.50 -0.19 -0.55 8.42 8.13 1n8iA1 LYS 377 HA -0.03 0.06 0.83 -0.75 4.32 4.43 1n8iA1 LYS 377 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 1n8iA1 LYS 377 HB3 -0.05 -0.01 -0.05 -0.04 1.79 1.63 1n8iA1 LYS 377 HG2 -0.06 0.02 0.11 -0.04 1.46 1.50 1n8iA1 LYS 377 HG3 -0.01 0.11 0.00 -0.04 1.46 1.53 1n8iA1 LYS 377 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.53 1n8iA1 LYS 377 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1n8iA1 LYS 377 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1n8iA1 LYS 377 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.86 1n8iA1 ALA 378 H -0.02 0.03 0.09 -0.55 8.40 7.95 1n8iA1 ALA 378 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1n8iA1 ALA 378 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1n8iA1 SER 379 H -0.01 0.11 -0.04 -0.55 8.46 7.97 1n8iA1 SER 379 HA -0.02 0.10 0.56 -0.75 4.49 4.38 1n8iA1 SER 379 HB2 -0.03 0.19 0.21 -0.04 3.95 4.29 1n8iA1 SER 379 HB3 -0.02 0.09 0.22 -0.04 3.93 4.17 1n8iA1 ASP 380 H -0.03 0.17 0.18 -0.55 8.40 8.18 1n8iA1 ASP 380 HA -0.02 0.16 0.51 -0.75 4.63 4.52 1n8iA1 ASP 380 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1n8iA1 ASP 380 HB3 -0.02 -0.07 0.08 -0.04 2.70 2.66 1n8iA1 ILE 386 HA -0.01 0.12 0.15 -0.75 4.18 3.68 1n8iA1 ILE 386 HB -0.00 -0.09 -0.16 -0.04 1.89 1.59 1n8iA1 ILE 386 HG12 0.00 -0.07 -0.41 -0.04 1.49 0.97 1n8iA1 ILE 386 HG13 -0.01 0.10 -0.30 -0.04 1.21 0.96 1n8iA1 ILE 386 HG23 0.02 -0.04 -0.19 -0.04 0.93 0.68 1n8iA1 ILE 386 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.63 1n8iA1 ASN 387 H -0.01 0.62 0.27 -0.55 8.53 8.87 1n8iA1 ASN 387 HA 0.04 0.09 0.75 -0.75 4.76 4.90 1n8iA1 ASN 387 HB2 -0.01 0.01 0.24 -0.04 2.88 3.07 1n8iA1 ASN 387 HB3 0.01 0.03 0.29 -0.04 2.79 3.09 1n8iA1 ASN 387 HD21 0.22 0.22 0.17 -0.04 7.03 7.59 1n8iA1 ASN 387 HD22 0.13 0.03 0.07 -0.04 7.74 7.93 1n8iA1 SER 388 H 0.02 0.41 0.21 -0.55 8.46 8.55 1n8iA1 SER 388 HA 0.10 0.06 0.96 -0.75 4.49 4.85 1n8iA1 SER 388 HB2 0.15 0.06 0.11 -0.04 3.95 4.23 1n8iA1 SER 388 HB3 -0.02 0.17 0.22 -0.04 3.93 4.26 1n8iA1 ARG 389 H 0.05 0.11 0.17 -0.55 8.46 8.24 1n8iA1 ARG 389 HA 0.01 0.27 0.70 -0.75 4.34 4.57 1n8iA1 ARG 389 HB2 0.03 -0.07 0.07 -0.04 1.90 1.88 1n8iA1 ARG 389 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 1n8iA1 ARG 389 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1n8iA1 ARG 389 HG3 0.02 0.10 -0.14 -0.04 1.67 1.61 1n8iA1 ARG 389 HD2 0.04 0.08 -0.04 -0.04 3.22 3.27 1n8iA1 ARG 389 HD3 0.04 0.02 -0.11 -0.04 3.22 3.13 1n8iA1 THR 390 H 0.04 -0.03 -0.06 -0.55 8.28 7.69 1n8iA1 THR 390 HA 0.01 0.18 0.64 -0.75 4.39 4.46 1n8iA1 THR 390 HB 0.02 -0.01 -0.09 -0.04 4.32 4.20 1n8iA1 THR 390 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 1n8iA1 GLY 391 H -0.02 0.07 -0.50 -0.55 8.43 7.44 1n8iA1 GLY 391 HA2 -0.06 0.09 0.23 -0.51 4.01 3.77 1n8iA1 GLY 391 HA3 -0.05 0.10 0.49 -0.51 4.01 4.04 1n8iA1 SER 392 H -0.12 -0.10 -0.02 -0.55 8.46 7.67 1n8iA1 SER 392 HA -0.23 0.33 1.07 -0.75 4.49 4.91 1n8iA1 SER 392 HB2 -0.38 -0.22 0.05 -0.04 3.95 3.36 1n8iA1 SER 392 HB3 -0.72 -0.03 -0.02 -0.04 3.93 3.12 1n8iA1 ILE 393 H -0.35 0.74 0.29 -0.55 8.25 8.38 1n8iA1 ILE 393 HA -0.24 0.15 0.80 -0.75 4.18 4.13 1n8iA1 ILE 393 HB -0.19 -0.07 0.00 -0.04 1.89 1.59 1n8iA1 ILE 393 HG12 -0.09 0.08 -0.18 -0.04 1.49 1.26 1n8iA1 ILE 393 HG13 -0.15 0.03 -0.41 -0.04 1.21 0.63 1n8iA1 ILE 393 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.67 1n8iA1 ILE 393 HD13 -0.10 -0.00 -0.15 -0.04 0.88 0.59 1n8iA1 TYR 394 H -0.06 0.26 0.09 -0.55 8.29 8.03 1n8iA1 TYR 394 HA -0.07 0.22 0.94 -0.75 4.56 4.90 1n8iA1 TYR 394 HB2 -0.59 0.07 0.16 -0.04 3.06 2.66 1n8iA1 TYR 394 HB3 -0.79 -0.06 -0.13 -0.04 2.98 1.95 1n8iA1 TYR 394 HD2 -0.20 0.09 -0.11 -0.04 7.15 6.89 1n8iA1 TYR 394 HE2 -0.09 0.04 -0.08 -0.04 6.85 6.68 1n8iA1 ILE 395 H 0.14 0.78 0.22 -0.55 8.25 8.84 1n8iA1 ILE 395 HA 0.15 0.24 1.13 -0.75 4.18 4.94 1n8iA1 ILE 395 HB 0.25 0.08 0.07 -0.04 1.89 2.25 1n8iA1 ILE 395 HG12 -0.03 0.01 -0.23 -0.04 1.49 1.20 1n8iA1 ILE 395 HG13 -0.11 0.04 -0.33 -0.04 1.21 0.77 1n8iA1 ILE 395 HG23 0.16 -0.02 -0.20 -0.04 0.93 0.83 1n8iA1 ILE 395 HD13 -0.59 -0.01 -0.13 -0.04 0.88 0.11 1n8iA1 VAL 396 H 0.18 0.53 0.27 -0.55 8.24 8.67 1n8iA1 VAL 396 HA 0.04 0.15 0.80 -0.75 4.13 4.36 1n8iA1 VAL 396 HB 0.19 -0.14 0.06 -0.04 2.12 2.19 1n8iA1 VAL 396 HG13 0.35 -0.00 -0.25 -0.04 0.97 1.02 1n8iA1 VAL 396 HG23 0.25 0.01 -0.21 -0.04 0.95 0.96 1n8iA1 LYS 397 H 0.06 0.57 0.19 -0.55 8.42 8.68 1n8iA1 LYS 397 HA 0.06 0.21 0.77 -0.75 4.32 4.60 1n8iA1 LYS 397 HB2 0.03 0.07 -0.10 -0.04 1.87 1.83 1n8iA1 LYS 397 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.78 1n8iA1 LYS 397 HG2 -0.12 -0.02 -0.07 -0.04 1.46 1.21 1n8iA1 LYS 397 HG3 -0.15 -0.01 -0.18 -0.04 1.46 1.08 1n8iA1 LYS 397 HD2 0.02 0.10 -0.06 -0.04 1.69 1.70 1n8iA1 LYS 397 HD3 0.07 0.02 -0.10 -0.04 1.68 1.63 1n8iA1 LYS 397 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 1n8iA1 LYS 397 HE3 -0.35 -0.15 -0.08 -0.04 2.99 2.37 1n8iA1 PRO 398 HA 0.08 0.11 0.72 -0.51 4.44 4.83 1n8iA1 PRO 398 HB2 0.08 -0.08 0.06 -0.04 2.28 2.29 1n8iA1 PRO 398 HB3 0.14 0.03 -0.02 -0.04 2.02 2.14 1n8iA1 PRO 398 HG2 0.02 -0.15 -0.11 -0.04 2.03 1.75 1n8iA1 PRO 398 HG3 0.09 0.03 0.01 -0.04 2.03 2.12 1n8iA1 PRO 398 HD2 0.03 0.15 -0.17 -0.04 3.68 3.65 1n8iA1 PRO 398 HD3 0.10 0.31 -0.07 -0.04 3.65 3.94 1n8iA1 LYS 399 H 0.04 0.09 0.10 -0.55 8.42 8.10 1n8iA1 LYS 399 HA 0.03 0.05 0.24 -0.75 4.32 3.88 1n8iA1 LYS 399 HB2 -0.06 0.00 -0.19 -0.04 1.87 1.58 1n8iA1 LYS 399 HB3 0.10 0.06 0.16 -0.04 1.79 2.07 1n8iA1 LYS 399 HG2 0.15 0.09 0.03 -0.04 1.46 1.69 1n8iA1 LYS 399 HG3 0.04 -0.10 -0.04 -0.04 1.46 1.32 1n8iA1 LYS 399 HD2 -0.16 -0.07 -0.03 -0.04 1.69 1.38 1n8iA1 LYS 399 HD3 -0.65 0.06 0.01 -0.04 1.68 1.06 1n8iA1 LYS 399 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1n8iA1 LYS 399 HE3 0.18 0.09 0.01 -0.04 2.99 3.23 1n8iA1 MET 400 H -0.01 0.11 -0.31 -0.55 8.47 7.71 1n8iA1 MET 400 HA 0.11 0.09 0.60 -0.75 4.52 4.56 1n8iA1 MET 400 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 1n8iA1 MET 400 HB3 0.08 0.01 -0.17 -0.04 2.03 1.91 1n8iA1 MET 400 HG2 -0.22 -0.03 -0.14 -0.04 2.63 2.20 1n8iA1 MET 400 HG3 -0.09 0.07 -0.27 -0.04 2.56 2.23 1n8iA1 MET 400 HE3 0.00 0.04 -0.04 -0.04 2.10 2.06 1n8iA1 HIS 401 H 0.25 0.20 0.05 -0.55 8.41 8.36 1n8iA1 HIS 401 HA 0.00 0.04 0.84 -0.75 4.63 4.76 1n8iA1 HIS 401 HB2 0.02 0.04 0.18 -0.04 3.26 3.46 1n8iA1 HIS 401 HB3 -0.04 0.05 0.03 -0.04 3.20 3.19 1n8iA1 HIS 401 HD2 0.12 0.19 -0.10 -0.04 6.97 7.13 1n8iA1 HIS 401 HE1 -0.03 0.04 0.01 -0.04 7.75 7.72 1n8iA1 GLY 402 H -0.00 0.08 -0.24 -0.55 8.43 7.72 1n8iA1 GLY 402 HA2 -0.03 0.26 0.27 -0.51 4.01 4.01 1n8iA1 GLY 402 HA3 -0.02 0.22 0.62 -0.51 4.01 4.32 1n8iA1 PRO 403 HA 0.02 0.05 0.41 -0.51 4.44 4.41 1n8iA1 PRO 403 HB2 -0.01 0.09 -0.08 -0.04 2.28 2.24 1n8iA1 PRO 403 HB3 0.01 0.04 -0.30 -0.04 2.02 1.73 1n8iA1 PRO 403 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1n8iA1 PRO 403 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 1n8iA1 PRO 403 HD2 -0.03 0.20 0.24 -0.04 3.68 4.05 1n8iA1 PRO 403 HD3 -0.01 0.21 0.17 -0.04 3.65 3.99 1n8iA1 ALA 404 H -0.01 0.22 -0.15 -0.55 8.40 7.91 1n8iA1 ALA 404 HA 0.00 0.12 0.46 -0.75 4.34 4.17 1n8iA1 ALA 404 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1n8iA1 GLU 405 H 0.04 0.26 -0.29 -0.55 8.60 8.06 1n8iA1 GLU 405 HA 0.04 0.08 0.45 -0.75 4.29 4.11 1n8iA1 GLU 405 HB2 0.14 0.12 -0.10 -0.04 2.09 2.20 1n8iA1 GLU 405 HB3 0.34 -0.06 0.01 -0.04 1.99 2.24 1n8iA1 GLU 405 HG2 -0.04 0.01 0.01 -0.04 2.34 2.27 1n8iA1 GLU 405 HG3 0.04 0.16 0.03 -0.04 2.34 2.52 1n8iA1 VAL 406 H 0.06 0.27 -0.37 -0.55 8.24 7.65 1n8iA1 VAL 406 HA 0.05 0.03 0.41 -0.75 4.13 3.86 1n8iA1 VAL 406 HB 0.02 0.15 0.13 -0.04 2.12 2.38 1n8iA1 VAL 406 HG13 0.00 0.08 -0.15 -0.04 0.97 0.86 1n8iA1 VAL 406 HG23 0.04 0.03 -0.10 -0.04 0.95 0.89 1n8iA1 ALA 407 H 0.03 0.58 -0.07 -0.55 8.40 8.38 1n8iA1 ALA 407 HA -0.03 0.14 0.42 -0.75 4.34 4.12 1n8iA1 ALA 407 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1n8iA1 PHE 408 H 0.13 0.42 -0.37 -0.55 8.34 7.97 1n8iA1 PHE 408 HA -0.09 0.03 0.40 -0.75 4.62 4.21 1n8iA1 PHE 408 HB2 -0.14 0.06 0.08 -0.04 3.15 3.10 1n8iA1 PHE 408 HB3 -0.20 0.10 0.13 -0.04 3.06 3.06 1n8iA1 PHE 408 HD2 -0.46 0.03 -0.06 -0.04 7.28 6.75 1n8iA1 PHE 408 HE2 -0.20 -0.01 -0.01 -0.04 7.38 7.12 1n8iA1 PHE 408 HZ -0.15 0.01 -0.03 -0.04 7.32 7.11 1n8iA1 THR 409 H 0.04 0.43 -0.29 -0.55 8.28 7.91 1n8iA1 THR 409 HA -0.29 -0.03 0.38 -0.75 4.39 3.70 1n8iA1 THR 409 HB -0.17 0.20 0.12 -0.04 4.32 4.42 1n8iA1 THR 409 HG23 -0.70 -0.01 -0.15 -0.04 1.22 0.31 1n8iA1 CYS 410 H -0.18 0.50 -0.22 -0.55 8.50 8.05 1n8iA1 CYS 410 HA -0.26 0.05 0.40 -0.75 4.58 4.02 1n8iA1 CYS 410 HB2 -0.09 0.12 0.16 -0.04 2.97 3.12 1n8iA1 CYS 410 HB3 -0.07 -0.03 0.03 -0.04 2.97 2.86 1n8iA1 GLU 411 H -0.16 0.52 -0.21 -0.55 8.60 8.20 1n8iA1 GLU 411 HA -0.07 0.03 0.46 -0.75 4.29 3.97 1n8iA1 GLU 411 HB2 -0.06 0.06 0.11 -0.04 2.09 2.16 1n8iA1 GLU 411 HB3 -0.18 0.10 0.14 -0.04 1.99 2.01 1n8iA1 GLU 411 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1n8iA1 GLU 411 HG3 -0.08 -0.04 -0.15 -0.04 2.34 2.03 1n8iA1 LEU 412 H -0.36 0.53 -0.19 -0.55 8.37 7.80 1n8iA1 LEU 412 HA -0.18 -0.01 0.39 -0.75 4.35 3.79 1n8iA1 LEU 412 HB2 -0.59 -0.01 0.08 -0.04 1.64 1.08 1n8iA1 LEU 412 HB3 -0.24 0.18 0.18 -0.04 1.64 1.72 1n8iA1 LEU 412 HG 0.13 0.02 -0.28 -0.04 1.64 1.47 1n8iA1 LEU 412 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 1n8iA1 LEU 412 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.76 1n8iA1 PHE 413 H 0.06 0.64 -0.14 -0.55 8.34 8.35 1n8iA1 PHE 413 HA -0.08 -0.01 0.38 -0.75 4.62 4.15 1n8iA1 PHE 413 HB2 -0.06 0.15 0.17 -0.04 3.15 3.36 1n8iA1 PHE 413 HB3 -0.05 -0.01 0.02 -0.04 3.06 2.97 1n8iA1 PHE 413 HD2 -0.06 0.06 -0.14 -0.04 7.28 7.11 1n8iA1 PHE 413 HE2 -0.02 0.02 -0.19 -0.04 7.38 7.15 1n8iA1 PHE 413 HZ -0.00 -0.07 -0.16 -0.04 7.32 7.04 1n8iA1 SER 414 H 0.05 0.53 -0.24 -0.55 8.46 8.25 1n8iA1 SER 414 HA 0.02 -0.03 0.42 -0.75 4.49 4.14 1n8iA1 SER 414 HB2 -0.00 0.08 0.15 -0.04 3.95 4.13 1n8iA1 SER 414 HB3 -0.02 0.11 0.19 -0.04 3.93 4.17 1n8iA1 ARG 415 H -0.02 0.58 -0.19 -0.55 8.46 8.27 1n8iA1 ARG 415 HA -0.03 0.03 0.54 -0.75 4.34 4.12 1n8iA1 ARG 415 HB2 -0.05 0.12 0.17 -0.04 1.90 2.10 1n8iA1 ARG 415 HB3 -0.05 -0.09 0.03 -0.04 1.80 1.65 1n8iA1 ARG 415 HG2 -0.04 0.12 0.04 -0.04 1.67 1.74 1n8iA1 ARG 415 HG3 -0.04 -0.06 -0.01 -0.04 1.67 1.52 1n8iA1 ARG 415 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 1n8iA1 ARG 415 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1n8iA1 VAL 416 H -0.02 0.54 -0.14 -0.55 8.24 8.06 1n8iA1 VAL 416 HA -0.08 -0.01 0.44 -0.75 4.13 3.72 1n8iA1 VAL 416 HB -0.08 0.12 0.10 -0.04 2.12 2.21 1n8iA1 VAL 416 HG13 -0.11 0.03 -0.18 -0.04 0.97 0.67 1n8iA1 VAL 416 HG23 -0.07 0.03 -0.13 -0.04 0.95 0.74 1n8iA1 GLU 417 H -0.04 0.66 -0.07 -0.55 8.60 8.60 1n8iA1 GLU 417 HA -0.06 0.02 0.36 -0.75 4.29 3.85 1n8iA1 GLU 417 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 1n8iA1 GLU 417 HB3 -0.04 0.20 -0.14 -0.04 1.99 1.97 1n8iA1 GLU 417 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 1n8iA1 GLU 417 HG3 -0.04 0.39 0.13 -0.04 2.34 2.77 1n8iA1 ASP 418 H -0.04 0.33 -0.38 -0.55 8.40 7.76 1n8iA1 ASP 418 HA -0.03 0.05 0.36 -0.75 4.63 4.26 1n8iA1 ASP 418 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 1n8iA1 ASP 418 HB3 -0.04 0.18 0.19 -0.04 2.70 3.00 1n8iA1 VAL 419 H -0.05 0.44 -0.13 -0.55 8.24 7.95 1n8iA1 VAL 419 HA -0.05 -0.02 0.38 -0.75 4.13 3.69 1n8iA1 VAL 419 HB -0.10 0.10 0.15 -0.04 2.12 2.23 1n8iA1 VAL 419 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.65 1n8iA1 VAL 419 HG23 -0.10 0.04 0.05 -0.04 0.95 0.91 1n8iA1 LEU 420 H -0.04 0.59 -0.23 -0.55 8.37 8.14 1n8iA1 LEU 420 HA -0.00 0.02 0.54 -0.75 4.35 4.16 1n8iA1 LEU 420 HB2 -0.06 0.00 0.03 -0.04 1.64 1.58 1n8iA1 LEU 420 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 1n8iA1 LEU 420 HG -0.02 0.07 -0.02 -0.04 1.64 1.62 1n8iA1 LEU 420 HD13 -0.07 -0.00 -0.25 -0.04 0.93 0.57 1n8iA1 LEU 420 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 1n8iA1 GLY 421 H -0.03 0.33 -0.44 -0.55 8.43 7.74 1n8iA1 GLY 421 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.74 1n8iA1 GLY 421 HA3 -0.03 -0.02 0.42 -0.51 4.01 3.87 1n8iA1 LEU 422 H -0.05 0.38 -0.08 -0.55 8.37 8.07 1n8iA1 LEU 422 HA -0.06 0.18 0.69 -0.75 4.35 4.42 1n8iA1 LEU 422 HB2 -0.07 -0.15 0.05 -0.04 1.64 1.43 1n8iA1 LEU 422 HB3 -0.07 0.07 0.03 -0.04 1.64 1.63 1n8iA1 LEU 422 HG -0.08 0.02 -0.17 -0.04 1.64 1.38 1n8iA1 LEU 422 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1n8iA1 LEU 422 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.77 1n8iA1 PRO 423 HA -0.03 -0.02 0.40 -0.51 4.44 4.29 1n8iA1 PRO 423 HB2 -0.04 0.07 -0.02 -0.04 2.28 2.26 1n8iA1 PRO 423 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 1n8iA1 PRO 423 HG2 -0.04 0.08 0.09 -0.04 2.03 2.12 1n8iA1 PRO 423 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 1n8iA1 PRO 423 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 1n8iA1 PRO 423 HD3 -0.05 0.20 0.24 -0.04 3.65 4.00 1n8iA1 GLN 424 H -0.02 0.06 0.15 -0.55 8.47 8.11 1n8iA1 GLN 424 HA -0.02 0.02 0.49 -0.75 4.36 4.10 1n8iA1 GLN 424 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.22 1n8iA1 GLN 424 HB3 -0.01 0.01 0.00 -0.04 2.02 1.98 1n8iA1 GLN 424 HG2 -0.02 0.03 0.06 -0.04 2.40 2.43 1n8iA1 GLN 424 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 1n8iA1 GLN 424 HE21 -0.02 0.33 0.16 -0.04 6.97 7.41 1n8iA1 GLN 424 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.62 1n8iA1 ASN 425 H -0.00 0.07 0.14 -0.55 8.53 8.20 1n8iA1 ASN 425 HA 0.02 0.01 0.25 -0.75 4.76 4.28 1n8iA1 ASN 425 HB2 -0.01 0.36 0.17 -0.04 2.88 3.35 1n8iA1 ASN 425 HB3 -0.00 0.11 0.18 -0.04 2.79 3.03 1n8iA1 ASN 425 HD21 -0.00 -0.11 -0.08 -0.04 7.03 6.80 1n8iA1 ASN 425 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.71 1n8iA1 THR 426 H -0.04 0.26 -0.28 -0.55 8.28 7.67 1n8iA1 THR 426 HA -0.08 0.18 0.40 -0.75 4.39 4.13 1n8iA1 THR 426 HB -0.08 -0.13 0.07 -0.04 4.32 4.13 1n8iA1 THR 426 HG23 -0.12 0.06 -0.08 -0.04 1.22 1.04 1n8iA1 MET 427 H -0.07 -0.01 -0.12 -0.55 8.47 7.72 1n8iA1 MET 427 HA -0.18 0.13 0.67 -0.75 4.52 4.38 1n8iA1 MET 427 HB2 -0.14 -0.09 0.12 -0.04 2.15 1.99 1n8iA1 MET 427 HB3 -0.64 -0.00 -0.00 -0.04 2.03 1.34 1n8iA1 MET 427 HG2 -0.26 0.04 -0.05 -0.04 2.63 2.32 1n8iA1 MET 427 HG3 -0.17 -0.02 -0.03 -0.04 2.56 2.30 1n8iA1 MET 427 HE3 -0.74 -0.01 -0.03 -0.04 2.10 1.28 1n8iA1 LYS 428 H -0.13 0.75 0.47 -0.55 8.42 8.95 1n8iA1 LYS 428 HA 0.09 0.15 0.71 -0.75 4.32 4.51 1n8iA1 LYS 428 HB2 0.05 -0.13 0.03 -0.04 1.87 1.78 1n8iA1 LYS 428 HB3 0.12 0.02 0.03 -0.04 1.79 1.93 1n8iA1 LYS 428 HG2 -0.16 0.11 0.02 -0.04 1.46 1.38 1n8iA1 LYS 428 HG3 0.05 -0.09 -0.11 -0.04 1.46 1.28 1n8iA1 LYS 428 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 1n8iA1 LYS 428 HD3 0.00 0.04 -0.21 -0.04 1.68 1.47 1n8iA1 LYS 428 HE2 0.02 -0.08 -0.13 -0.04 2.99 2.76 1n8iA1 LYS 428 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 1n8iA1 ILE 429 H 0.09 0.68 0.19 -0.55 8.25 8.66 1n8iA1 ILE 429 HA 0.18 0.41 1.21 -0.75 4.18 5.23 1n8iA1 ILE 429 HB 0.04 0.04 -0.18 -0.04 1.89 1.75 1n8iA1 ILE 429 HG12 -0.02 -0.10 -0.60 -0.04 1.49 0.73 1n8iA1 ILE 429 HG13 0.02 0.04 -0.08 -0.04 1.21 1.16 1n8iA1 ILE 429 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1n8iA1 ILE 429 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 1n8iA1 GLY 430 H -0.03 0.77 0.24 -0.55 8.43 8.86 1n8iA1 GLY 430 HA2 -0.88 0.12 0.77 -0.51 4.01 3.50 1n8iA1 GLY 430 HA3 -1.27 -0.03 0.16 -0.51 4.01 2.36 1n8iA1 ILE 431 H -0.03 0.77 0.21 -0.55 8.25 8.65 1n8iA1 ILE 431 HA 0.06 0.09 0.65 -0.75 4.18 4.22 1n8iA1 ILE 431 HB 0.18 0.08 0.21 -0.04 1.89 2.32 1n8iA1 ILE 431 HG12 0.04 -0.04 -0.10 -0.04 1.49 1.34 1n8iA1 ILE 431 HG13 0.06 0.09 -0.06 -0.04 1.21 1.26 1n8iA1 ILE 431 HG23 0.10 -0.04 -0.30 -0.04 0.93 0.64 1n8iA1 ILE 431 HD13 0.11 -0.00 -0.12 -0.04 0.88 0.83 1n8iA1 MET 432 H 0.13 0.40 0.23 -0.55 8.47 8.67 1n8iA1 MET 432 HA 0.20 0.14 0.62 -0.75 4.52 4.72 1n8iA1 MET 432 HB2 0.10 -0.08 0.22 -0.04 2.15 2.36 1n8iA1 MET 432 HB3 0.09 -0.10 -0.02 -0.04 2.03 1.95 1n8iA1 MET 432 HG2 0.23 0.18 -0.25 -0.04 2.63 2.76 1n8iA1 MET 432 HG3 0.20 -0.15 -0.10 -0.04 2.56 2.47 1n8iA1 MET 432 HE3 -0.25 -0.01 -0.15 -0.04 2.10 1.65 1n8iA1 ASP 433 H 0.09 0.85 0.25 -0.55 8.40 9.04 1n8iA1 ASP 433 HA 0.10 0.10 0.64 -0.75 4.63 4.72 1n8iA1 ASP 433 HB2 0.08 0.08 -0.04 -0.04 2.71 2.79 1n8iA1 ASP 433 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 1n8iA1 GLU 434 H 0.04 0.27 -0.12 -0.55 8.60 8.25 1n8iA1 GLU 434 HA 0.10 0.23 0.68 -0.75 4.29 4.55 1n8iA1 GLU 434 HB2 0.02 -0.08 0.20 -0.04 2.09 2.19 1n8iA1 GLU 434 HB3 0.04 -0.07 -0.08 -0.04 1.99 1.85 1n8iA1 GLU 434 HG2 0.04 0.11 -0.13 -0.04 2.34 2.32 1n8iA1 GLU 434 HG3 0.02 0.06 -0.12 -0.04 2.34 2.26 1n8iA1 GLU 435 H -0.03 0.23 0.07 -0.55 8.60 8.33 1n8iA1 GLU 435 HA -0.15 0.20 0.68 -0.75 4.29 4.27 1n8iA1 GLU 435 HB2 -0.39 0.11 0.07 -0.04 2.09 1.84 1n8iA1 GLU 435 HB3 -0.76 0.01 -0.00 -0.04 1.99 1.20 1n8iA1 GLU 435 HG2 -0.14 -0.24 -0.54 -0.04 2.34 1.38 1n8iA1 GLU 435 HG3 -0.53 0.11 -0.47 -0.04 2.34 1.41 1n8iA1 ARG 436 H -0.09 0.27 0.05 -0.55 8.46 8.14 1n8iA1 ARG 436 HA -0.03 0.07 0.34 -0.75 4.34 3.96 1n8iA1 ARG 436 HB2 -0.07 0.06 0.02 -0.04 1.90 1.86 1n8iA1 ARG 436 HB3 0.10 0.02 0.02 -0.04 1.80 1.90 1n8iA1 ARG 436 HG2 0.19 0.01 -0.17 -0.04 1.67 1.65 1n8iA1 ARG 436 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 1n8iA1 ARG 436 HD2 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1n8iA1 ARG 436 HD3 0.09 0.02 -0.06 -0.04 3.22 3.22 1n8iA1 ARG 437 H -0.07 0.11 -0.17 -0.55 8.46 7.78 1n8iA1 ARG 437 HA -0.45 0.19 0.35 -0.75 4.34 3.68 1n8iA1 ARG 437 HB2 -0.40 0.04 0.03 -0.04 1.90 1.52 1n8iA1 ARG 437 HB3 -0.08 -0.13 -0.11 -0.04 1.80 1.44 1n8iA1 ARG 437 HG2 -0.18 -0.09 -0.24 -0.04 1.67 1.12 1n8iA1 ARG 437 HG3 -0.48 0.18 0.12 -0.04 1.67 1.45 1n8iA1 ARG 437 HD2 -0.28 0.16 0.05 -0.04 3.22 3.12 1n8iA1 ARG 437 HD3 -0.79 -0.03 0.01 -0.04 3.22 2.37 1n8iA1 THR 438 H -0.08 0.26 -0.46 -0.55 8.28 7.46 1n8iA1 THR 438 HA -0.01 0.10 0.63 -0.75 4.39 4.35 1n8iA1 THR 438 HB -0.02 0.04 0.18 -0.04 4.32 4.47 1n8iA1 THR 438 HG23 0.05 0.04 -0.15 -0.04 1.22 1.12 1n8iA1 THR 439 H 0.04 0.34 0.00 -0.55 8.28 8.11 1n8iA1 THR 439 HA 0.21 0.03 0.32 -0.75 4.39 4.19 1n8iA1 THR 439 HB 0.09 0.10 0.14 -0.04 4.32 4.61 1n8iA1 THR 439 HG23 0.27 0.02 -0.18 -0.04 1.22 1.29 1n8iA1 VAL 440 H 0.03 0.54 -0.11 -0.55 8.24 8.15 1n8iA1 VAL 440 HA -0.02 0.08 0.40 -0.75 4.13 3.84 1n8iA1 VAL 440 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1n8iA1 VAL 440 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 1n8iA1 VAL 440 HG23 0.01 0.07 -0.12 -0.04 0.95 0.86 1n8iA1 ASN 441 H 0.04 0.24 -0.86 -0.55 8.53 7.40 1n8iA1 ASN 441 HA 0.04 0.20 0.77 -0.75 4.76 5.02 1n8iA1 ASN 441 HB2 -0.02 0.14 0.16 -0.04 2.88 3.11 1n8iA1 ASN 441 HB3 0.00 -0.13 0.23 -0.04 2.79 2.86 1n8iA1 ASN 441 HD21 -0.14 0.46 0.28 -0.04 7.03 7.59 1n8iA1 ASN 441 HD22 -0.15 0.29 0.13 -0.04 7.74 7.97 1n8iA1 LEU 442 H 0.17 0.39 -0.15 -0.55 8.37 8.24 1n8iA1 LEU 442 HA 0.07 0.00 0.36 -0.75 4.35 4.03 1n8iA1 LEU 442 HB2 0.15 0.14 0.19 -0.04 1.64 2.08 1n8iA1 LEU 442 HB3 0.07 -0.01 0.10 -0.04 1.64 1.75 1n8iA1 LEU 442 HG -0.07 0.01 -0.23 -0.04 1.64 1.31 1n8iA1 LEU 442 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.85 1n8iA1 LEU 442 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.69 1n8iA1 LYS 443 H 0.09 0.16 -0.14 -0.55 8.42 7.97 1n8iA1 LYS 443 HA 0.09 0.10 0.36 -0.75 4.32 4.12 1n8iA1 LYS 443 HB2 0.06 0.01 0.08 -0.04 1.87 1.97 1n8iA1 LYS 443 HB3 0.10 -0.03 0.06 -0.04 1.79 1.88 1n8iA1 LYS 443 HG2 0.30 0.00 -0.25 -0.04 1.46 1.47 1n8iA1 LYS 443 HG3 0.14 0.03 -0.02 -0.04 1.46 1.56 1n8iA1 LYS 443 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 1n8iA1 LYS 443 HD3 0.10 0.02 -0.08 -0.04 1.68 1.68 1n8iA1 LYS 443 HE2 0.23 0.21 -0.40 -0.04 2.99 2.98 1n8iA1 LYS 443 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 1n8iA1 ALA 444 H 0.08 0.14 -0.23 -0.55 8.40 7.85 1n8iA1 ALA 444 HA 0.04 0.06 0.40 -0.75 4.34 4.09 1n8iA1 ALA 444 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 1n8iA1 CYS 445 H 0.06 0.48 -0.17 -0.55 8.50 8.32 1n8iA1 CYS 445 HA 0.03 -0.07 0.42 -0.75 4.58 4.21 1n8iA1 CYS 445 HB2 0.07 0.18 0.10 -0.04 2.97 3.28 1n8iA1 CYS 445 HB3 0.06 -0.06 -0.10 -0.04 2.97 2.83 1n8iA1 ILE 446 H 0.13 0.63 -0.10 -0.55 8.25 8.36 1n8iA1 ILE 446 HA 0.20 -0.02 0.32 -0.75 4.18 3.92 1n8iA1 ILE 446 HB 0.32 0.18 0.12 -0.04 1.89 2.47 1n8iA1 ILE 446 HG12 0.20 -0.06 -0.06 -0.04 1.49 1.53 1n8iA1 ILE 446 HG13 0.09 0.09 0.00 -0.04 1.21 1.36 1n8iA1 ILE 446 HG23 0.50 0.00 -0.19 -0.04 0.93 1.21 1n8iA1 ILE 446 HD13 -0.16 -0.01 -0.19 -0.04 0.88 0.48 1n8iA1 LYS 447 H 0.14 0.56 -0.16 -0.55 8.42 8.41 1n8iA1 LYS 447 HA -0.61 0.03 0.34 -0.75 4.32 3.33 1n8iA1 LYS 447 HB2 -0.33 0.12 0.06 -0.04 1.87 1.69 1n8iA1 LYS 447 HB3 -0.20 0.05 0.08 -0.04 1.79 1.68 1n8iA1 LYS 447 HG2 -0.45 -0.05 -0.08 -0.04 1.46 0.83 1n8iA1 LYS 447 HG3 -1.59 0.02 -0.02 -0.04 1.46 -0.17 1n8iA1 LYS 447 HD2 -0.20 0.07 -0.09 -0.04 1.69 1.43 1n8iA1 LYS 447 HD3 -0.18 -0.06 -0.04 -0.04 1.68 1.36 1n8iA1 LYS 447 HE2 -0.27 0.08 -0.10 -0.04 2.99 2.66 1n8iA1 LYS 447 HE3 -0.06 -0.10 -0.04 -0.04 2.99 2.76 1n8iA1 ALA 448 H -0.03 0.51 -0.23 -0.55 8.40 8.10 1n8iA1 ALA 448 HA -0.07 0.01 0.40 -0.75 4.34 3.94 1n8iA1 ALA 448 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1n8iA1 ALA 449 H 0.02 0.43 -0.60 -0.55 8.40 7.69 1n8iA1 ALA 449 HA -0.01 0.14 0.82 -0.75 4.34 4.53 1n8iA1 ALA 449 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1n8iA1 ALA 450 H -0.03 0.51 -0.24 -0.55 8.40 8.09 1n8iA1 ALA 450 HA 0.15 0.09 0.37 -0.75 4.34 4.19 1n8iA1 ALA 450 HB3 -0.05 0.01 0.10 -0.04 1.41 1.42 1n8iA1 ASP 451 H 0.01 0.08 -0.44 -0.55 8.40 7.50 1n8iA1 ASP 451 HA 0.02 0.13 0.84 -0.75 4.63 4.87 1n8iA1 ASP 451 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1n8iA1 ASP 451 HB3 0.01 -0.01 -0.08 -0.04 2.70 2.58 1n8iA1 ARG 452 H 0.02 0.45 -0.02 -0.55 8.46 8.36 1n8iA1 ARG 452 HA 0.03 0.33 0.97 -0.75 4.34 4.91 1n8iA1 ARG 452 HB2 0.02 -0.06 0.08 -0.04 1.90 1.90 1n8iA1 ARG 452 HB3 0.07 -0.04 0.13 -0.04 1.80 1.92 1n8iA1 ARG 452 HG2 0.05 0.14 -0.03 -0.04 1.67 1.79 1n8iA1 ARG 452 HG3 0.02 -0.11 -0.32 -0.04 1.67 1.22 1n8iA1 ARG 452 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.11 1n8iA1 ARG 452 HD3 0.09 0.07 0.03 -0.04 3.22 3.37 1n8iA1 VAL 453 H 0.03 0.44 0.21 -0.55 8.24 8.36 1n8iA1 VAL 453 HA 0.03 0.14 0.66 -0.75 4.13 4.22 1n8iA1 VAL 453 HB 0.10 -0.04 0.12 -0.04 2.12 2.26 1n8iA1 VAL 453 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1n8iA1 VAL 453 HG23 0.18 -0.02 -0.06 -0.04 0.95 1.01 1n8iA1 VAL 454 H 0.02 0.42 0.32 -0.55 8.24 8.45 1n8iA1 VAL 454 HA -0.00 0.32 0.87 -0.75 4.13 4.56 1n8iA1 VAL 454 HB 0.16 -0.05 0.01 -0.04 2.12 2.20 1n8iA1 VAL 454 HG13 0.20 0.05 -0.19 -0.04 0.97 0.99 1n8iA1 VAL 454 HG23 0.19 -0.02 -0.30 -0.04 0.95 0.77 1n8iA1 PHE 455 H 0.10 0.17 0.26 -0.55 8.34 8.31 1n8iA1 PHE 455 HA 0.27 0.33 0.25 -0.75 4.62 4.71 1n8iA1 PHE 455 HB2 0.16 0.08 0.06 -0.04 3.15 3.42 1n8iA1 PHE 455 HB3 0.18 0.22 -0.01 -0.04 3.06 3.41 1n8iA1 PHE 455 HD2 0.08 0.14 -0.87 -0.04 7.28 6.59 1n8iA1 PHE 455 HE2 -0.22 -0.01 -0.51 -0.04 7.38 6.60 1n8iA1 PHE 455 HZ 0.21 -0.08 -0.32 -0.04 7.32 7.09 1n8iA1 ILE 456 H 0.49 0.60 0.30 -0.55 8.25 9.10 1n8iA1 ILE 456 HA 0.40 0.32 0.78 -0.75 4.18 4.92 1n8iA1 ILE 456 HB 0.07 -0.08 0.03 -0.04 1.89 1.87 1n8iA1 ILE 456 HG12 0.08 0.11 0.12 -0.04 1.49 1.75 1n8iA1 ILE 456 HG13 -0.02 -0.07 -0.07 -0.04 1.21 1.01 1n8iA1 ILE 456 HG23 0.25 -0.00 -0.13 -0.04 0.93 1.01 1n8iA1 ILE 456 HD13 -0.36 0.00 -0.01 -0.04 0.88 0.47 1n8iA1 ASN 457 H 0.16 0.35 0.24 -0.55 8.53 8.74 1n8iA1 ASN 457 HA -0.17 0.42 0.75 -0.75 4.76 5.01 1n8iA1 ASN 457 HB2 -0.66 0.11 -0.40 -0.04 2.88 1.89 1n8iA1 ASN 457 HB3 -0.13 -0.12 -0.19 -0.04 2.79 2.31 1n8iA1 ASN 457 HD21 -0.86 0.22 -0.32 -0.04 7.03 6.03 1n8iA1 ASN 457 HD22 -0.48 0.06 -0.28 -0.04 7.74 6.99 1n8iA1 THR 458 H -0.19 0.60 0.15 -0.55 8.28 8.29 1n8iA1 THR 458 HA 0.00 0.29 0.69 -0.75 4.39 4.61 1n8iA1 THR 458 HB -0.26 -0.07 0.08 -0.04 4.32 4.03 1n8iA1 THR 458 HG23 -0.61 0.04 0.00 -0.04 1.22 0.61 1n8iA1 GLY 459 H 0.03 0.39 -0.02 -0.55 8.43 8.29 1n8iA1 GLY 459 HA2 -0.23 0.05 0.47 -0.51 4.01 3.80 1n8iA1 GLY 459 HA3 -0.10 -0.05 0.30 -0.51 4.01 3.66 1n8iA1 PHE 460 H 0.31 0.48 0.21 -0.55 8.34 8.78 1n8iA1 PHE 460 HA 0.20 0.09 0.20 -0.75 4.62 4.35 1n8iA1 PHE 460 HB2 0.11 0.08 0.06 -0.04 3.15 3.36 1n8iA1 PHE 460 HB3 0.10 0.12 0.14 -0.04 3.06 3.38 1n8iA1 PHE 460 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.21 1n8iA1 PHE 460 HE2 -0.03 0.06 0.01 -0.04 7.38 7.38 1n8iA1 PHE 460 HZ -0.08 -0.01 0.00 -0.04 7.32 7.20 1n8iA1 LEU 461 H -0.71 0.04 -0.25 -0.55 8.37 6.90 1n8iA1 LEU 461 HA -0.40 0.18 0.47 -0.75 4.35 3.84 1n8iA1 LEU 461 HB2 -0.32 -0.11 0.07 -0.04 1.64 1.24 1n8iA1 LEU 461 HB3 -0.27 -0.01 -0.18 -0.04 1.64 1.15 1n8iA1 LEU 461 HG -1.78 -0.03 0.01 -0.04 1.64 -0.20 1n8iA1 LEU 461 HD13 -0.22 -0.00 -0.03 -0.04 0.93 0.63 1n8iA1 LEU 461 HD23 -0.39 0.03 -0.05 -0.04 0.89 0.45 1n8iA1 ASP 462 H -0.12 0.07 -0.01 -0.55 8.40 7.80 1n8iA1 ASP 462 HA -0.02 0.04 0.44 -0.75 4.63 4.34 1n8iA1 ASP 462 HB2 -0.00 -0.03 0.19 -0.04 2.71 2.83 1n8iA1 ASP 462 HB3 0.03 0.25 0.04 -0.04 2.70 2.98 1n8iA1 ARG 463 H -0.01 0.42 -0.22 -0.55 8.46 8.10 1n8iA1 ARG 463 HA -0.10 0.08 0.14 -0.75 4.34 3.71 1n8iA1 ARG 463 HB2 -0.04 -0.02 -0.09 -0.04 1.90 1.71 1n8iA1 ARG 463 HB3 0.03 0.04 -0.06 -0.04 1.80 1.77 1n8iA1 ARG 463 HG2 -1.28 0.05 -0.21 -0.04 1.67 0.19 1n8iA1 ARG 463 HG3 -0.16 0.04 -0.35 -0.04 1.67 1.16 1n8iA1 ARG 463 HD2 -0.20 -0.11 -0.34 -0.04 3.22 2.53 1n8iA1 ARG 463 HD3 -0.18 -0.05 -0.43 -0.04 3.22 2.52 1n8iA1 THR 464 H 0.08 0.45 -0.30 -0.55 8.28 7.96 1n8iA1 THR 464 HA 0.04 0.05 0.46 -0.75 4.39 4.18 1n8iA1 THR 464 HB 0.09 0.10 0.20 -0.04 4.32 4.67 1n8iA1 THR 464 HG23 0.19 -0.02 -0.06 -0.04 1.22 1.29 1n8iA1 GLY 465 H -0.04 0.43 -0.12 -0.55 8.43 8.16 1n8iA1 GLY 465 HA2 -0.05 0.03 0.37 -0.51 4.01 3.85 1n8iA1 GLY 465 HA3 -0.05 0.01 0.26 -0.51 4.01 3.72 1n8iA1 ASP 466 H -0.09 0.61 -0.07 -0.55 8.40 8.31 1n8iA1 ASP 466 HA -0.06 0.11 0.44 -0.75 4.63 4.36 1n8iA1 ASP 466 HB2 -0.07 0.10 0.18 -0.04 2.71 2.87 1n8iA1 ASP 466 HB3 -0.12 0.04 0.11 -0.04 2.70 2.68 1n8iA1 GLU 467 H -0.26 0.42 -0.32 -0.55 8.60 7.89 1n8iA1 GLU 467 HA -0.34 -0.02 0.41 -0.75 4.29 3.58 1n8iA1 GLU 467 HB2 -1.12 0.04 0.11 -0.04 2.09 1.08 1n8iA1 GLU 467 HB3 -0.57 0.13 0.18 -0.04 1.99 1.69 1n8iA1 GLU 467 HG2 -1.95 -0.04 -0.02 -0.04 2.34 0.29 1n8iA1 GLU 467 HG3 -0.60 0.02 -0.17 -0.04 2.34 1.54 1n8iA1 ILE 468 H -0.14 0.48 -0.17 -0.55 8.25 7.87 1n8iA1 ILE 468 HA -0.07 0.06 0.35 -0.75 4.18 3.76 1n8iA1 ILE 468 HB -0.03 0.11 0.14 -0.04 1.89 2.07 1n8iA1 ILE 468 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 1n8iA1 ILE 468 HG13 -0.05 0.10 0.07 -0.04 1.21 1.29 1n8iA1 ILE 468 HG23 0.00 -0.02 -0.31 -0.04 0.93 0.56 1n8iA1 ILE 468 HD13 -0.03 -0.05 -0.04 -0.04 0.88 0.73 1n8iA1 HIS 469 H 0.03 0.48 -0.08 -0.55 8.41 8.30 1n8iA1 HIS 469 HA -0.03 0.07 0.38 -0.75 4.63 4.30 1n8iA1 HIS 469 HB2 -0.09 0.07 -0.02 -0.04 3.26 3.18 1n8iA1 HIS 469 HB3 -0.08 -0.02 -0.02 -0.04 3.20 3.03 1n8iA1 HIS 469 HD2 -0.05 -0.04 -0.11 -0.04 6.97 6.73 1n8iA1 HIS 469 HE1 -0.03 0.29 0.03 -0.04 7.75 8.00 1n8iA1 THR 470 H 0.01 0.59 -0.17 -0.55 8.28 8.17 1n8iA1 THR 470 HA 0.06 -0.01 0.40 -0.75 4.39 4.08 1n8iA1 THR 470 HB -0.01 0.10 0.10 -0.04 4.32 4.46 1n8iA1 THR 470 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.19 1n8iA1 SER 471 H -0.06 0.39 -0.34 -0.55 8.46 7.91 1n8iA1 SER 471 HA -0.03 0.16 0.80 -0.75 4.49 4.66 1n8iA1 SER 471 HB2 -0.12 0.12 0.06 -0.04 3.95 3.98 1n8iA1 SER 471 HB3 -0.20 -0.06 0.14 -0.04 3.93 3.77 1n8iA1 MET 472 H -0.10 0.37 -0.48 -0.55 8.47 7.72 1n8iA1 MET 472 HA -0.00 0.06 0.38 -0.75 4.52 4.20 1n8iA1 MET 472 HB2 -0.22 0.02 0.20 -0.04 2.15 2.11 1n8iA1 MET 472 HB3 -0.15 -0.02 0.12 -0.04 2.03 1.94 1n8iA1 MET 472 HG2 -0.11 -0.02 -0.01 -0.04 2.63 2.45 1n8iA1 MET 472 HG3 -0.01 0.01 -0.28 -0.04 2.56 2.23 1n8iA1 MET 472 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 1n8iA1 GLU 473 H 0.00 0.11 -0.25 -0.55 8.60 7.92 1n8iA1 GLU 473 HA 0.17 0.12 0.53 -0.75 4.29 4.36 1n8iA1 GLU 473 HB2 0.16 0.02 0.06 -0.04 2.09 2.28 1n8iA1 GLU 473 HB3 0.11 0.04 0.08 -0.04 1.99 2.18 1n8iA1 GLU 473 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1n8iA1 GLU 473 HG3 0.06 -0.01 0.08 -0.04 2.34 2.44 1n8iA1 ALA 474 H -0.27 0.53 -0.35 -0.55 8.40 7.76 1n8iA1 ALA 474 HA -0.30 0.08 0.46 -0.75 4.34 3.82 1n8iA1 ALA 474 HB3 -0.57 -0.01 0.08 -0.04 1.41 0.86 1n8iA1 GLY 475 H -0.32 0.32 -0.17 -0.55 8.43 7.71 1n8iA1 GLY 475 HA2 -0.92 0.03 0.22 -0.51 4.01 2.83 1n8iA1 GLY 475 HA3 -0.31 0.13 0.69 -0.51 4.01 4.01 1n8iA1 PRO 476 HA 0.11 0.05 0.46 -0.51 4.44 4.55 1n8iA1 PRO 476 HB2 0.04 -0.04 0.04 -0.04 2.28 2.29 1n8iA1 PRO 476 HB3 0.00 -0.04 0.08 -0.04 2.02 2.03 1n8iA1 PRO 476 HG2 -0.06 0.01 0.09 -0.04 2.03 2.02 1n8iA1 PRO 476 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1n8iA1 PRO 476 HD2 -0.16 0.11 0.20 -0.04 3.68 3.79 1n8iA1 PRO 476 HD3 -0.29 0.16 0.23 -0.04 3.65 3.70 1n8iA1 MET 477 H 0.41 0.07 0.14 -0.55 8.47 8.54 1n8iA1 MET 477 HA 0.19 0.22 0.72 -0.75 4.52 4.89 1n8iA1 MET 477 HB2 0.23 -0.09 0.05 -0.04 2.15 2.30 1n8iA1 MET 477 HB3 0.17 0.00 0.09 -0.04 2.03 2.26 1n8iA1 MET 477 HG2 0.10 0.10 -0.01 -0.04 2.63 2.77 1n8iA1 MET 477 HG3 0.05 -0.08 -0.03 -0.04 2.56 2.46 1n8iA1 MET 477 HE3 -0.08 0.05 -0.17 -0.04 2.10 1.86 1n8iA1 VAL 478 H 0.28 0.47 0.17 -0.55 8.24 8.60 1n8iA1 VAL 478 HA 0.80 0.02 0.45 -0.75 4.13 4.64 1n8iA1 VAL 478 HB 0.32 -0.13 0.04 -0.04 2.12 2.30 1n8iA1 VAL 478 HG13 0.19 0.05 -0.16 -0.04 0.97 1.00 1n8iA1 VAL 478 HG23 0.22 0.06 -0.13 -0.04 0.95 1.06 1n8iA1 ARG 479 H 0.54 0.08 0.11 -0.55 8.46 8.63 1n8iA1 ARG 479 HA -0.12 0.11 0.36 -0.75 4.34 3.94 1n8iA1 ARG 479 HB2 0.14 -0.06 0.07 -0.04 1.90 2.01 1n8iA1 ARG 479 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.73 1n8iA1 ARG 479 HG2 -0.17 0.06 0.04 -0.04 1.67 1.57 1n8iA1 ARG 479 HG3 0.28 0.04 0.08 -0.04 1.67 2.03 1n8iA1 ARG 479 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.12 1n8iA1 ARG 479 HD3 0.16 0.01 0.01 -0.04 3.22 3.36 1n8iA1 LYS 480 H -0.21 0.15 0.16 -0.55 8.42 7.96 1n8iA1 LYS 480 HA -0.02 0.17 0.36 -0.75 4.32 4.08 1n8iA1 LYS 480 HB2 -0.17 0.08 0.12 -0.04 1.87 1.86 1n8iA1 LYS 480 HB3 -0.11 -0.08 0.13 -0.04 1.79 1.69 1n8iA1 LYS 480 HG2 -0.03 -0.01 -0.24 -0.04 1.46 1.14 1n8iA1 LYS 480 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.41 1n8iA1 LYS 480 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.54 1n8iA1 LYS 480 HD3 -0.12 0.03 -0.06 -0.04 1.68 1.50 1n8iA1 LYS 480 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.81 1n8iA1 LYS 480 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.82 1n8iA1 GLY 481 H -0.02 0.07 -0.13 -0.55 8.43 7.80 1n8iA1 GLY 481 HA2 0.00 0.08 0.37 -0.51 4.01 3.95 1n8iA1 GLY 481 HA3 0.01 0.04 0.25 -0.51 4.01 3.80 1n8iA1 THR 482 H 0.07 0.12 -0.47 -0.55 8.28 7.46 1n8iA1 THR 482 HA 0.05 0.07 0.31 -0.75 4.39 4.07 1n8iA1 THR 482 HB 0.17 0.21 -0.08 -0.04 4.32 4.58 1n8iA1 THR 482 HG23 0.11 0.01 -0.04 -0.04 1.22 1.26 1n8iA1 MET 483 H 0.09 0.38 -0.43 -0.55 8.47 7.96 1n8iA1 MET 483 HA 0.16 0.02 0.37 -0.75 4.52 4.32 1n8iA1 MET 483 HB2 0.14 0.19 0.13 -0.04 2.15 2.57 1n8iA1 MET 483 HB3 0.31 -0.06 0.00 -0.04 2.03 2.24 1n8iA1 MET 483 HG2 0.16 0.12 -0.03 -0.04 2.63 2.83 1n8iA1 MET 483 HG3 0.18 -0.06 0.02 -0.04 2.56 2.66 1n8iA1 MET 483 HE3 0.14 0.01 -0.02 -0.04 2.10 2.18 1n8iA1 LYS 484 H 0.00 0.30 -0.28 -0.55 8.42 7.89 1n8iA1 LYS 484 HA -0.13 0.00 0.33 -0.75 4.32 3.77 1n8iA1 LYS 484 HB2 -0.06 0.16 0.06 -0.04 1.87 1.98 1n8iA1 LYS 484 HB3 -0.13 0.00 0.02 -0.04 1.79 1.64 1n8iA1 LYS 484 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.32 1n8iA1 LYS 484 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1n8iA1 LYS 484 HD2 -0.08 0.02 0.02 -0.04 1.69 1.60 1n8iA1 LYS 484 HD3 -0.17 0.03 0.00 -0.04 1.68 1.50 1n8iA1 LYS 484 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.85 1n8iA1 LYS 484 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1n8iA1 SER 485 H -0.08 0.37 -0.50 -0.55 8.46 7.70 1n8iA1 SER 485 HA -0.13 0.21 0.91 -0.75 4.49 4.72 1n8iA1 SER 485 HB2 -0.05 -0.02 0.12 -0.04 3.95 3.96 1n8iA1 SER 485 HB3 -0.06 -0.03 -0.08 -0.04 3.93 3.72 1n8iA1 GLN 486 H -0.21 0.35 -0.05 -0.55 8.47 8.01 1n8iA1 GLN 486 HA -0.04 0.14 0.51 -0.75 4.36 4.21 1n8iA1 GLN 486 HB2 -0.37 0.05 0.18 -0.04 2.15 1.96 1n8iA1 GLN 486 HB3 0.08 -0.04 0.08 -0.04 2.02 2.09 1n8iA1 GLN 486 HG2 0.06 0.19 -0.05 -0.04 2.40 2.56 1n8iA1 GLN 486 HG3 0.26 -0.05 -0.01 -0.04 2.39 2.55 1n8iA1 GLN 486 HE21 0.08 0.01 -0.04 -0.04 6.97 6.98 1n8iA1 GLN 486 HE22 0.07 0.01 -0.08 -0.04 7.69 7.64 1n8iA1 PRO 487 HA -0.04 0.06 0.41 -0.51 4.44 4.36 1n8iA1 PRO 487 HB2 0.09 0.09 0.10 -0.04 2.28 2.52 1n8iA1 PRO 487 HB3 0.04 -0.00 0.10 -0.04 2.02 2.11 1n8iA1 PRO 487 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 1n8iA1 PRO 487 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 1n8iA1 PRO 487 HD2 0.08 0.13 0.19 -0.04 3.68 4.04 1n8iA1 PRO 487 HD3 0.01 0.18 0.25 -0.04 3.65 4.04 1n8iA1 TRP 488 H 0.19 0.17 -0.19 -0.55 7.97 7.60 1n8iA1 TRP 488 HA 0.04 0.26 0.40 -0.75 4.62 4.57 1n8iA1 TRP 488 HB2 0.02 0.09 0.04 -0.04 3.23 3.34 1n8iA1 TRP 488 HB3 0.02 0.40 0.10 -0.04 3.23 3.71 1n8iA1 TRP 488 HD1 0.02 0.07 0.04 -0.04 7.22 7.31 1n8iA1 TRP 488 HE1 0.02 -0.02 0.05 -0.04 10.20 10.21 1n8iA1 TRP 488 HE3 -0.08 -0.01 -0.45 -0.04 7.59 7.01 1n8iA1 TRP 488 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.36 1n8iA1 TRP 488 HZ3 -0.58 -0.08 -0.19 -0.04 7.13 6.23 1n8iA1 TRP 488 HH2 -0.10 -0.05 -0.20 -0.04 7.19 6.80 1n8iA1 ILE 489 H -1.32 0.24 -0.23 -0.55 8.25 6.40 1n8iA1 ILE 489 HA -0.40 0.02 0.42 -0.75 4.18 3.45 1n8iA1 ILE 489 HB -2.63 -0.00 0.05 -0.04 1.89 -0.73 1n8iA1 ILE 489 HG12 -0.18 -0.00 -0.05 -0.04 1.49 1.22 1n8iA1 ILE 489 HG13 -0.35 -0.09 0.01 -0.04 1.21 0.75 1n8iA1 ILE 489 HG23 -0.52 0.11 -0.15 -0.04 0.93 0.32 1n8iA1 ILE 489 HD13 -0.17 -0.01 -0.05 -0.04 0.88 0.61 1n8iA1 LEU 490 H -0.24 0.44 -0.21 -0.55 8.37 7.81 1n8iA1 LEU 490 HA -0.10 0.06 0.46 -0.75 4.35 4.02 1n8iA1 LEU 490 HB2 -0.07 0.05 0.04 -0.04 1.64 1.62 1n8iA1 LEU 490 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.53 1n8iA1 LEU 490 HG -0.18 0.19 -0.18 -0.04 1.64 1.43 1n8iA1 LEU 490 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1n8iA1 LEU 490 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.68 1n8iA1 ALA 491 H 0.01 0.50 -0.24 -0.55 8.40 8.12 1n8iA1 ALA 491 HA 0.04 0.05 0.40 -0.75 4.34 4.08 1n8iA1 ALA 491 HB3 0.09 0.04 -0.05 -0.04 1.41 1.45 1n8iA1 TYR 492 H 0.24 0.52 -0.20 -0.55 8.29 8.29 1n8iA1 TYR 492 HA 0.14 -0.02 0.36 -0.75 4.56 4.28 1n8iA1 TYR 492 HB2 0.30 0.01 0.05 -0.04 3.06 3.38 1n8iA1 TYR 492 HB3 0.11 0.06 0.22 -0.04 2.98 3.33 1n8iA1 TYR 492 HD2 0.08 0.07 -0.02 -0.04 7.15 7.23 1n8iA1 TYR 492 HE2 0.12 -0.05 -0.14 -0.04 6.85 6.74 1n8iA1 GLU 493 H 0.00 0.55 -0.27 -0.55 8.60 8.34 1n8iA1 GLU 493 HA -0.39 -0.04 0.41 -0.75 4.29 3.51 1n8iA1 GLU 493 HB2 -0.10 0.14 0.17 -0.04 2.09 2.26 1n8iA1 GLU 493 HB3 -0.14 0.01 0.01 -0.04 1.99 1.83 1n8iA1 GLU 493 HG2 -0.05 0.12 0.10 -0.04 2.34 2.47 1n8iA1 GLU 493 HG3 -0.12 0.01 0.02 -0.04 2.34 2.21 1n8iA1 ASP 494 H -0.03 0.47 -0.13 -0.55 8.40 8.16 1n8iA1 ASP 494 HA -0.06 0.13 0.49 -0.75 4.63 4.44 1n8iA1 ASP 494 HB2 0.01 0.03 0.04 -0.04 2.71 2.74 1n8iA1 ASP 494 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.57 1n8iA1 HIS 495 H 0.10 0.70 -0.13 -0.55 8.41 8.53 1n8iA1 HIS 495 HA -0.03 -0.03 0.41 -0.75 4.63 4.23 1n8iA1 HIS 495 HB2 0.03 -0.01 0.03 -0.04 3.26 3.27 1n8iA1 HIS 495 HB3 0.03 0.08 0.09 -0.04 3.20 3.36 1n8iA1 HIS 495 HD2 0.07 -0.01 -0.09 -0.04 6.97 6.89 1n8iA1 HIS 495 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1n8iA1 ASN 496 H -0.09 0.49 -0.27 -0.55 8.53 8.12 1n8iA1 ASN 496 HA -0.22 -0.03 0.41 -0.75 4.76 4.17 1n8iA1 ASN 496 HB2 -0.23 0.00 0.09 -0.04 2.88 2.70 1n8iA1 ASN 496 HB3 -0.23 0.18 0.11 -0.04 2.79 2.82 1n8iA1 ASN 496 HD21 -0.05 -0.10 -0.19 -0.04 7.03 6.65 1n8iA1 ASN 496 HD22 -0.07 -0.03 -0.07 -0.04 7.74 7.54 1n8iA1 VAL 497 H -0.14 0.37 -0.21 -0.55 8.24 7.71 1n8iA1 VAL 497 HA -0.14 0.00 0.39 -0.75 4.13 3.62 1n8iA1 VAL 497 HB -0.09 0.08 0.19 -0.04 2.12 2.26 1n8iA1 VAL 497 HG13 -0.07 0.04 -0.08 -0.04 0.97 0.82 1n8iA1 VAL 497 HG23 -0.10 0.08 0.01 -0.04 0.95 0.90 1n8iA1 ASP 498 H -0.12 0.61 -0.04 -0.55 8.40 8.30 1n8iA1 ASP 498 HA -0.10 0.08 0.39 -0.75 4.63 4.25 1n8iA1 ASP 498 HB2 -0.11 -0.01 0.20 -0.04 2.71 2.75 1n8iA1 ASP 498 HB3 -0.07 0.03 0.09 -0.04 2.70 2.71 1n8iA1 ALA 499 H -0.30 0.56 -0.15 -0.55 8.40 7.96 1n8iA1 ALA 499 HA -0.20 0.02 0.42 -0.75 4.34 3.83 1n8iA1 ALA 499 HB3 -0.32 -0.00 0.04 -0.04 1.41 1.09 1n8iA1 GLY 500 H -0.35 0.53 -0.14 -0.55 8.43 7.93 1n8iA1 GLY 500 HA2 -1.19 0.02 0.40 -0.51 4.01 2.73 1n8iA1 GLY 500 HA3 -0.75 0.08 0.30 -0.51 4.01 3.13 1n8iA1 LEU 501 H -0.19 0.72 -0.01 -0.55 8.37 8.35 1n8iA1 LEU 501 HA -0.01 -0.10 0.48 -0.75 4.35 3.97 1n8iA1 LEU 501 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 1n8iA1 LEU 501 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 1n8iA1 LEU 501 HG -0.08 0.23 0.12 -0.04 1.64 1.86 1n8iA1 LEU 501 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.87 1n8iA1 LEU 501 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1n8iA1 ALA 502 H -0.14 0.61 -0.12 -0.55 8.40 8.20 1n8iA1 ALA 502 HA -0.08 -0.02 0.50 -0.75 4.34 3.99 1n8iA1 ALA 502 HB3 -0.12 -0.00 0.13 -0.04 1.41 1.39 1n8iA1 ALA 503 H -0.17 0.30 -0.48 -0.55 8.40 7.50 1n8iA1 ALA 503 HA -0.40 0.31 0.71 -0.75 4.34 4.20 1n8iA1 ALA 503 HB3 -0.11 -0.03 0.12 -0.04 1.41 1.34 1n8iA1 GLY 504 H 0.00 0.39 -0.53 -0.55 8.43 7.75 1n8iA1 GLY 504 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1n8iA1 GLY 504 HA3 0.04 0.06 0.56 -0.51 4.01 4.16 1n8iA1 PHE 505 H 0.34 0.48 0.01 -0.55 8.34 8.61 1n8iA1 PHE 505 HA 0.03 0.05 0.30 -0.75 4.62 4.24 1n8iA1 PHE 505 HB2 -0.01 -0.04 -0.26 -0.04 3.15 2.81 1n8iA1 PHE 505 HB3 0.03 0.13 -0.21 -0.04 3.06 2.96 1n8iA1 PHE 505 HD2 0.03 0.09 -0.35 -0.04 7.28 7.01 1n8iA1 PHE 505 HE2 0.10 -0.08 -0.18 -0.04 7.38 7.18 1n8iA1 PHE 505 HZ 0.10 -0.07 -0.17 -0.04 7.32 7.13 1n8iA1 SER 506 H 0.12 0.04 -0.16 -0.55 8.46 7.91 1n8iA1 SER 506 HA 0.07 0.03 0.41 -0.75 4.49 4.25 1n8iA1 SER 506 HB2 0.04 -0.04 0.09 -0.04 3.95 4.00 1n8iA1 SER 506 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 1n8iA1 GLY 507 H 0.04 0.21 0.28 -0.55 8.43 8.41 1n8iA1 GLY 507 HA2 0.02 0.07 0.43 -0.51 4.01 4.02 1n8iA1 GLY 507 HA3 0.02 0.03 0.68 -0.51 4.01 4.22 1n8iA1 ARG 508 H 0.02 0.63 -0.07 -0.55 8.46 8.49 1n8iA1 ARG 508 HA -0.01 0.11 1.03 -0.75 4.34 4.73 1n8iA1 ARG 508 HB2 -0.06 0.05 0.00 -0.04 1.90 1.85 1n8iA1 ARG 508 HB3 -0.06 -0.05 -0.05 -0.04 1.80 1.60 1n8iA1 ARG 508 HG2 -0.00 -0.04 -0.20 -0.04 1.67 1.39 1n8iA1 ARG 508 HG3 0.01 0.09 -0.31 -0.04 1.67 1.42 1n8iA1 ARG 508 HD2 0.01 0.10 -0.04 -0.04 3.22 3.25 1n8iA1 ARG 508 HD3 -0.00 -0.03 -0.10 -0.04 3.22 3.04 1n8iA1 ALA 509 H -0.03 0.75 0.34 -0.55 8.40 8.91 1n8iA1 ALA 509 HA -0.02 0.13 0.58 -0.75 4.34 4.28 1n8iA1 ALA 509 HB3 -0.59 -0.03 -0.35 -0.04 1.41 0.40 1n8iA1 GLN 510 H 0.20 0.57 0.23 -0.55 8.47 8.92 1n8iA1 GLN 510 HA 0.15 0.15 0.51 -0.75 4.36 4.41 1n8iA1 GLN 510 HB2 0.27 -0.13 0.07 -0.04 2.15 2.32 1n8iA1 GLN 510 HB3 0.08 -0.10 -0.16 -0.04 2.02 1.79 1n8iA1 GLN 510 HG2 0.10 0.19 -0.02 -0.04 2.40 2.62 1n8iA1 GLN 510 HG3 0.19 0.08 0.08 -0.04 2.39 2.69 1n8iA1 GLN 510 HE21 0.06 -0.11 -0.13 -0.04 6.97 6.76 1n8iA1 GLN 510 HE22 0.05 0.27 -0.03 -0.04 7.69 7.94 1n8iA1 VAL 511 H 0.11 0.18 0.15 -0.55 8.24 8.14 1n8iA1 VAL 511 HA 0.09 0.11 0.82 -0.75 4.13 4.40 1n8iA1 VAL 511 HB 0.04 -0.03 0.33 -0.04 2.12 2.41 1n8iA1 VAL 511 HG13 -0.07 0.00 -0.08 -0.04 0.97 0.78 1n8iA1 VAL 511 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 1n8iA1 GLY 512 H -0.08 0.68 0.26 -0.55 8.43 8.75 1n8iA1 GLY 512 HA2 -0.05 0.43 1.05 -0.51 4.01 4.92 1n8iA1 GLY 512 HA3 -0.21 -0.05 0.20 -0.51 4.01 3.44 1n8iA1 LYS 513 H -0.08 0.48 0.36 -0.55 8.42 8.64 1n8iA1 LYS 513 HA -0.18 0.02 0.96 -0.75 4.32 4.36 1n8iA1 LYS 513 HB2 -0.04 0.09 0.09 -0.04 1.87 1.97 1n8iA1 LYS 513 HB3 -0.09 -0.11 0.18 -0.04 1.79 1.73 1n8iA1 LYS 513 HG2 -0.14 0.01 -0.06 -0.04 1.46 1.23 1n8iA1 LYS 513 HG3 -0.07 0.05 -0.34 -0.04 1.46 1.06 1n8iA1 LYS 513 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.58 1n8iA1 LYS 513 HD3 -0.11 -0.07 0.00 -0.04 1.68 1.46 1n8iA1 LYS 513 HE2 -0.08 0.08 -0.15 -0.04 2.99 2.80 1n8iA1 LYS 513 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.84 1n8iA1 GLY 514 H -0.07 0.14 0.21 -0.55 8.43 8.16 1n8iA1 GLY 514 HA2 -0.25 -0.03 0.32 -0.51 4.01 3.53 1n8iA1 GLY 514 HA3 0.23 -0.02 0.43 -0.51 4.01 4.14 1n8iA1 MET 515 H 0.27 -0.06 0.14 -0.55 8.47 8.27 1n8iA1 MET 515 HA 0.34 0.43 0.50 -0.75 4.52 5.03 1n8iA1 MET 515 HB2 0.49 -0.01 -0.04 -0.04 2.15 2.54 1n8iA1 MET 515 HB3 0.26 -0.13 -0.01 -0.04 2.03 2.11 1n8iA1 MET 515 HG2 0.19 -0.05 -0.24 -0.04 2.63 2.48 1n8iA1 MET 515 HG3 0.21 0.01 -0.70 -0.04 2.56 2.04 1n8iA1 MET 515 HE3 0.18 0.00 -0.17 -0.04 2.10 2.08 1n8iA1 TRP 516 H 0.34 0.34 0.09 -0.55 7.97 8.19 1n8iA1 TRP 516 HA 0.05 0.10 0.74 -0.75 4.62 4.76 1n8iA1 TRP 516 HB2 -0.02 0.13 0.07 -0.04 3.23 3.37 1n8iA1 TRP 516 HB3 0.01 0.00 0.20 -0.04 3.23 3.41 1n8iA1 TRP 516 HD1 0.02 -0.02 -0.39 -0.04 7.22 6.79 1n8iA1 TRP 516 HE1 0.01 0.23 0.01 -0.04 10.20 10.41 1n8iA1 TRP 516 HE3 -0.04 0.08 -0.02 -0.04 7.59 7.56 1n8iA1 TRP 516 HZ2 0.00 -0.03 -0.04 -0.04 7.44 7.33 1n8iA1 TRP 516 HZ3 -0.05 0.06 -0.09 -0.04 7.13 7.00 1n8iA1 TRP 516 HH2 -0.01 0.04 -0.19 -0.04 7.19 6.98 1n8iA1 THR 517 H -0.26 0.20 0.03 -0.55 8.28 7.71 1n8iA1 THR 517 HA 0.04 0.22 0.70 -0.75 4.39 4.60 1n8iA1 THR 517 HB -0.03 0.02 0.22 -0.04 4.32 4.49 1n8iA1 THR 517 HG23 0.04 0.02 -0.10 -0.04 1.22 1.13 1n8iA1 MET 518 H -0.73 0.12 -0.18 -0.55 8.47 7.13 1n8iA1 MET 518 HA -0.04 0.36 0.74 -0.75 4.52 4.83 1n8iA1 MET 518 HB2 -0.21 0.04 0.17 -0.04 2.15 2.12 1n8iA1 MET 518 HB3 0.04 -0.05 0.12 -0.04 2.03 2.11 1n8iA1 MET 518 HG2 -0.14 0.05 -0.07 -0.04 2.63 2.43 1n8iA1 MET 518 HG3 -0.38 -0.11 -0.06 -0.04 2.56 1.97 1n8iA1 MET 518 HE3 -1.21 0.01 0.00 -0.04 2.10 0.85 1n8iA1 THR 519 H 0.07 0.44 -0.04 -0.55 8.28 8.20 1n8iA1 THR 519 HA 0.20 0.05 0.16 -0.75 4.39 4.05 1n8iA1 THR 519 HB 0.06 0.02 -0.03 -0.04 4.32 4.32 1n8iA1 THR 519 HG23 0.06 0.04 -0.02 -0.04 1.22 1.27 1n8iA1 GLU 520 H 0.11 0.08 -0.34 -0.55 8.60 7.90 1n8iA1 GLU 520 HA 0.06 0.26 0.90 -0.75 4.29 4.76 1n8iA1 GLU 520 HB2 0.06 -0.04 0.01 -0.04 2.09 2.09 1n8iA1 GLU 520 HB3 0.04 0.05 0.13 -0.04 1.99 2.17 1n8iA1 GLU 520 HG2 0.05 -0.06 -0.03 -0.04 2.34 2.25 1n8iA1 GLU 520 HG3 0.04 0.06 0.00 -0.04 2.34 2.40 1n8iA1 LEU 521 H 0.23 0.33 -0.16 -0.55 8.37 8.22 1n8iA1 LEU 521 HA 0.12 0.11 0.69 -0.75 4.35 4.51 1n8iA1 LEU 521 HB2 0.46 0.08 0.23 -0.04 1.64 2.37 1n8iA1 LEU 521 HB3 0.26 -0.06 0.14 -0.04 1.64 1.94 1n8iA1 LEU 521 HG 0.12 -0.06 0.01 -0.04 1.64 1.68 1n8iA1 LEU 521 HD13 0.08 0.01 0.01 -0.04 0.93 0.98 1n8iA1 LEU 521 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 1n8iA1 MET 522 H 0.04 0.45 -0.12 -0.55 8.47 8.29 1n8iA1 MET 522 HA -0.14 0.13 0.48 -0.75 4.52 4.23 1n8iA1 MET 522 HB2 -0.04 -0.10 0.07 -0.04 2.15 2.04 1n8iA1 MET 522 HB3 -0.09 0.08 -0.03 -0.04 2.03 1.95 1n8iA1 MET 522 HG2 0.02 0.05 -0.17 -0.04 2.63 2.49 1n8iA1 MET 522 HG3 -0.02 0.06 -0.04 -0.04 2.56 2.52 1n8iA1 MET 522 HE3 0.05 -0.06 -0.37 -0.04 2.10 1.68 1n8iA1 ALA 523 H -0.01 0.09 -0.13 -0.55 8.40 7.80 1n8iA1 ALA 523 HA -0.04 0.17 0.39 -0.75 4.34 4.11 1n8iA1 ALA 523 HB3 0.00 0.06 -0.15 -0.04 1.41 1.29 1n8iA1 ASP 524 H 0.05 0.02 -0.33 -0.55 8.40 7.59 1n8iA1 ASP 524 HA 0.04 0.12 0.36 -0.75 4.63 4.40 1n8iA1 ASP 524 HB2 0.36 0.07 0.06 -0.04 2.71 3.16 1n8iA1 ASP 524 HB3 0.40 0.02 -0.03 -0.04 2.70 3.04 1n8iA1 MET 525 H -0.37 0.32 -0.26 -0.55 8.47 7.62 1n8iA1 MET 525 HA -2.09 -0.02 0.40 -0.75 4.52 2.06 1n8iA1 MET 525 HB2 -2.10 0.04 0.09 -0.04 2.15 0.14 1n8iA1 MET 525 HB3 -0.66 0.08 0.10 -0.04 2.03 1.51 1n8iA1 MET 525 HG2 -0.53 0.04 -0.22 -0.04 2.63 1.89 1n8iA1 MET 525 HG3 -1.33 -0.06 0.03 -0.04 2.56 1.16 1n8iA1 MET 525 HE3 -0.17 0.02 -0.07 -0.04 2.10 1.83 1n8iA1 VAL 526 H -0.22 0.55 -0.22 -0.55 8.24 7.80 1n8iA1 VAL 526 HA 0.11 0.05 0.34 -0.75 4.13 3.87 1n8iA1 VAL 526 HB -0.02 0.06 0.13 -0.04 2.12 2.25 1n8iA1 VAL 526 HG13 0.10 0.00 -0.11 -0.04 0.97 0.92 1n8iA1 VAL 526 HG23 -0.13 0.03 -0.01 -0.04 0.95 0.81 1n8iA1 GLU 527 H -0.05 0.33 -0.29 -0.55 8.60 8.04 1n8iA1 GLU 527 HA 0.02 0.11 0.51 -0.75 4.29 4.17 1n8iA1 GLU 527 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 1n8iA1 GLU 527 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 1n8iA1 GLU 527 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1n8iA1 GLU 527 HG3 0.01 0.46 0.12 -0.04 2.34 2.89 1n8iA1 THR 528 H -0.13 0.41 -0.10 -0.55 8.28 7.91 1n8iA1 THR 528 HA -0.06 0.28 1.11 -0.75 4.39 4.97 1n8iA1 THR 528 HB 0.07 -0.04 0.05 -0.04 4.32 4.35 1n8iA1 THR 528 HG23 0.07 0.03 -0.07 -0.04 1.22 1.20 1n8iA1 LYS 529 H -0.23 0.74 0.17 -0.55 8.42 8.55 1n8iA1 LYS 529 HA -0.03 0.01 0.43 -0.75 4.32 3.97 1n8iA1 LYS 529 HB2 -0.33 -0.09 0.17 -0.04 1.87 1.57 1n8iA1 LYS 529 HB3 0.08 0.12 0.02 -0.04 1.79 1.98 1n8iA1 LYS 529 HG2 -0.17 0.03 0.03 -0.04 1.46 1.31 1n8iA1 LYS 529 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.42 1n8iA1 LYS 529 HD2 -0.05 -0.12 0.00 -0.04 1.69 1.49 1n8iA1 LYS 529 HD3 -0.42 0.01 -0.04 -0.04 1.68 1.19 1n8iA1 LYS 529 HE2 -0.19 0.02 -0.07 -0.04 2.99 2.71 1n8iA1 LYS 529 HE3 -0.86 -0.01 -0.14 -0.04 2.99 1.93 1n8iA1 ILE 530 H -0.47 0.17 -0.74 -0.55 8.25 6.66 1n8iA1 ILE 530 HA -0.62 0.08 0.36 -0.75 4.18 3.24 1n8iA1 ILE 530 HB -0.70 0.10 0.00 -0.04 1.89 1.26 1n8iA1 ILE 530 HG12 -0.17 -0.05 -0.07 -0.04 1.49 1.16 1n8iA1 ILE 530 HG13 -0.22 0.01 0.08 -0.04 1.21 1.04 1n8iA1 ILE 530 HG23 -0.18 0.00 -0.18 -0.04 0.93 0.54 1n8iA1 ILE 530 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 1n8iA1 ALA 531 H -0.15 0.42 -0.39 -0.55 8.40 7.74 1n8iA1 ALA 531 HA -0.09 0.05 0.31 -0.75 4.34 3.85 1n8iA1 ALA 531 HB3 -0.07 0.00 0.04 -0.04 1.41 1.35 1n8iA1 GLN 532 H -0.08 0.38 -0.38 -0.55 8.47 7.84 1n8iA1 GLN 532 HA -0.06 0.03 0.43 -0.75 4.36 4.01 1n8iA1 GLN 532 HB2 0.05 0.20 0.08 -0.04 2.15 2.43 1n8iA1 GLN 532 HB3 0.02 -0.04 -0.05 -0.04 2.02 1.91 1n8iA1 GLN 532 HG2 -0.05 -0.07 -0.02 -0.04 2.40 2.22 1n8iA1 GLN 532 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.30 1n8iA1 GLN 532 HE21 -0.00 0.23 -0.10 -0.04 6.97 7.06 1n8iA1 GLN 532 HE22 -0.07 -0.11 -0.02 -0.04 7.69 7.45 1n8iA1 PRO 533 HA -0.07 0.21 0.50 -0.51 4.44 4.56 1n8iA1 PRO 533 HB2 -0.27 0.02 -0.10 -0.04 2.28 1.89 1n8iA1 PRO 533 HB3 -0.61 0.09 -0.01 -0.04 2.02 1.45 1n8iA1 PRO 533 HG2 -0.24 0.20 0.07 -0.04 2.03 2.02 1n8iA1 PRO 533 HG3 -0.52 -0.01 -0.08 -0.04 2.03 1.38 1n8iA1 PRO 533 HD2 -0.09 0.14 0.07 -0.04 3.68 3.77 1n8iA1 PRO 533 HD3 -0.05 0.07 -0.01 -0.04 3.65 3.62 1n8iA1 ARG 534 H -0.11 0.46 -0.43 -0.55 8.46 7.83 1n8iA1 ARG 534 HA -0.07 0.01 0.37 -0.75 4.34 3.90 1n8iA1 ARG 534 HB2 -0.08 0.05 0.05 -0.04 1.90 1.88 1n8iA1 ARG 534 HB3 -0.06 -0.05 -0.02 -0.04 1.80 1.63 1n8iA1 ARG 534 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.51 1n8iA1 ARG 534 HG3 -0.10 0.09 -0.04 -0.04 1.67 1.58 1n8iA1 ARG 534 HD2 -0.09 -0.04 -0.25 -0.04 3.22 2.79 1n8iA1 ARG 534 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.01 1n8iA1 ALA 535 H -0.07 0.36 -0.56 -0.55 8.40 7.58 1n8iA1 ALA 535 HA -0.05 0.08 0.62 -0.75 4.34 4.24 1n8iA1 ALA 535 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1n8iA1 GLY 536 H -0.05 0.46 -0.61 -0.55 8.43 7.69 1n8iA1 GLY 536 HA2 -0.03 0.01 0.18 -0.51 4.01 3.67 1n8iA1 GLY 536 HA3 -0.03 0.06 0.41 -0.51 4.01 3.93 1n8iA1 ALA 537 H -0.02 0.30 -0.10 -0.55 8.40 8.03 1n8iA1 ALA 537 HA 0.01 0.14 0.70 -0.75 4.34 4.43 1n8iA1 ALA 537 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.27 1n8iA1 SER 538 H 0.06 0.23 0.32 -0.55 8.46 8.53 1n8iA1 SER 538 HA 0.14 0.06 0.52 -0.75 4.49 4.46 1n8iA1 SER 538 HB2 0.05 0.13 0.06 -0.04 3.95 4.15 1n8iA1 SER 538 HB3 0.06 0.01 0.04 -0.04 3.93 4.00 1n8iA1 THR 539 H 0.11 0.26 -0.22 -0.55 8.28 7.88 1n8iA1 THR 539 HA 0.12 0.22 0.36 -0.75 4.39 4.34 1n8iA1 THR 539 HB 0.00 0.19 -0.19 -0.04 4.32 4.29 1n8iA1 THR 539 HG23 -0.03 -0.07 -0.34 -0.04 1.22 0.74 1n8iA1 ALA 540 H 0.27 0.35 0.15 -0.55 8.40 8.63 1n8iA1 ALA 540 HA 0.11 0.08 0.66 -0.75 4.34 4.43 1n8iA1 ALA 540 HB3 0.26 0.05 -0.10 -0.04 1.41 1.58 1n8iA1 TRP 541 H 0.23 0.37 0.05 -0.55 7.97 8.08 1n8iA1 TRP 541 HA 0.02 0.51 0.76 -0.75 4.62 5.16 1n8iA1 TRP 541 HB2 0.06 -0.16 -0.28 -0.04 3.23 2.80 1n8iA1 TRP 541 HB3 0.04 -0.04 -0.11 -0.04 3.23 3.08 1n8iA1 TRP 541 HD1 -0.07 -0.01 -0.44 -0.04 7.22 6.66 1n8iA1 TRP 541 HE1 -0.28 0.04 -0.28 -0.04 10.20 9.64 1n8iA1 TRP 541 HE3 0.03 -0.06 -0.12 -0.04 7.59 7.41 1n8iA1 TRP 541 HZ2 0.04 0.04 -0.24 -0.04 7.44 7.24 1n8iA1 TRP 541 HZ3 0.03 -0.12 -0.11 -0.04 7.13 6.89 1n8iA1 TRP 541 HH2 0.07 -0.07 -0.15 -0.04 7.19 7.00 1n8iA1 VAL 542 H 0.11 0.51 0.30 -0.55 8.24 8.61 1n8iA1 VAL 542 HA 0.14 0.13 0.83 -0.75 4.13 4.48 1n8iA1 VAL 542 HB 0.06 -0.14 -0.14 -0.04 2.12 1.86 1n8iA1 VAL 542 HG13 0.09 0.05 -0.26 -0.04 0.97 0.81 1n8iA1 VAL 542 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1n8iA1 PRO 543 HA 0.04 0.15 0.65 -0.51 4.44 4.77 1n8iA1 PRO 543 HB2 0.06 0.00 0.05 -0.04 2.28 2.35 1n8iA1 PRO 543 HB3 0.12 0.02 0.08 -0.04 2.02 2.20 1n8iA1 PRO 543 HG2 0.09 -0.03 0.01 -0.04 2.03 2.06 1n8iA1 PRO 543 HG3 0.21 0.07 0.00 -0.04 2.03 2.27 1n8iA1 PRO 543 HD2 0.12 0.06 0.21 -0.04 3.68 4.03 1n8iA1 PRO 543 HD3 0.23 0.20 0.23 -0.04 3.65 4.27 1n8iA1 SER 544 H 0.02 0.14 -0.09 -0.55 8.46 7.98 1n8iA1 SER 544 HA -0.06 0.27 0.57 -0.75 4.49 4.52 1n8iA1 SER 544 HB2 -0.06 0.05 0.12 -0.04 3.95 4.02 1n8iA1 SER 544 HB3 -0.05 0.17 -0.23 -0.04 3.93 3.78 1n8iA1 PRO 545 HA -0.01 0.16 0.42 -0.51 4.44 4.50 1n8iA1 PRO 545 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 1n8iA1 PRO 545 HB3 0.01 0.18 0.05 -0.04 2.02 2.22 1n8iA1 PRO 545 HG2 -0.02 0.08 -0.06 -0.04 2.03 2.00 1n8iA1 PRO 545 HG3 -0.01 0.13 -0.10 -0.04 2.03 2.01 1n8iA1 PRO 545 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 1n8iA1 PRO 545 HD3 -0.07 0.19 0.13 -0.04 3.65 3.85 1n8iA1 THR 546 H -0.02 0.15 -0.15 -0.55 8.28 7.72 1n8iA1 THR 546 HA -0.01 0.11 0.36 -0.75 4.39 4.10 1n8iA1 THR 546 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1n8iA1 THR 546 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1n8iA1 ALA 547 H -0.00 0.04 -0.29 -0.55 8.40 7.61 1n8iA1 ALA 547 HA -0.04 0.06 0.35 -0.75 4.34 3.95 1n8iA1 ALA 547 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1n8iA1 ALA 548 H 0.00 0.40 -0.40 -0.55 8.40 7.86 1n8iA1 ALA 548 HA 0.07 0.02 0.34 -0.75 4.34 4.02 1n8iA1 ALA 548 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 1n8iA1 THR 549 H -0.01 0.47 -0.15 -0.55 8.28 8.04 1n8iA1 THR 549 HA -0.03 0.12 0.35 -0.75 4.39 4.07 1n8iA1 THR 549 HB -0.03 0.05 0.08 -0.04 4.32 4.38 1n8iA1 THR 549 HG23 -0.03 -0.00 -0.27 -0.04 1.22 0.87 1n8iA1 LEU 550 H -0.05 0.40 -0.22 -0.55 8.37 7.96 1n8iA1 LEU 550 HA -0.12 0.08 0.47 -0.75 4.35 4.02 1n8iA1 LEU 550 HB2 -0.10 0.01 0.07 -0.04 1.64 1.58 1n8iA1 LEU 550 HB3 -0.14 -0.03 -0.03 -0.04 1.64 1.40 1n8iA1 LEU 550 HG -0.07 0.11 -0.02 -0.04 1.64 1.62 1n8iA1 LEU 550 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 1n8iA1 LEU 550 HD23 -0.13 0.00 -0.17 -0.04 0.89 0.55 1n8iA1 HIS 551 H 0.03 0.57 -0.16 -0.55 8.41 8.30 1n8iA1 HIS 551 HA -0.42 0.01 0.40 -0.75 4.63 3.86 1n8iA1 HIS 551 HB2 -0.03 -0.05 0.06 -0.04 3.26 3.20 1n8iA1 HIS 551 HB3 0.03 0.10 0.09 -0.04 3.20 3.37 1n8iA1 HIS 551 HD2 0.20 -0.03 -0.10 -0.04 6.97 6.99 1n8iA1 HIS 551 HE1 0.10 0.09 -0.09 -0.04 7.75 7.81 1n8iA1 ALA 552 H -0.01 0.38 -0.41 -0.55 8.40 7.81 1n8iA1 ALA 552 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1n8iA1 ALA 552 HB3 -0.01 0.09 0.12 -0.04 1.41 1.57 1n8iA1 LEU 553 H -0.08 0.27 -0.51 -0.55 8.37 7.50 1n8iA1 LEU 553 HA 0.23 0.02 0.31 -0.75 4.35 4.15 1n8iA1 LEU 553 HB2 -0.18 0.17 0.10 -0.04 1.64 1.69 1n8iA1 LEU 553 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 1n8iA1 LEU 553 HG -0.16 0.10 0.11 -0.04 1.64 1.65 1n8iA1 LEU 553 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1n8iA1 LEU 553 HD23 -0.50 -0.02 -0.02 -0.04 0.89 0.30 1n8iA1 HIS 554 H -0.23 0.35 -0.31 -0.55 8.41 7.68 1n8iA1 HIS 554 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 1n8iA1 HIS 554 HB2 -0.36 0.23 0.08 -0.04 3.26 3.17 1n8iA1 HIS 554 HB3 -0.24 -0.06 0.02 -0.04 3.20 2.88 1n8iA1 HIS 554 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 1n8iA1 HIS 554 HE1 -0.09 0.03 -0.11 -0.04 7.75 7.53 1n8iA1 TYR 555 H 0.14 0.42 -0.21 -0.55 8.29 8.10 1n8iA1 TYR 555 HA 0.01 0.05 0.56 -0.75 4.56 4.42 1n8iA1 TYR 555 HB2 -0.19 0.15 0.14 -0.04 3.06 3.11 1n8iA1 TYR 555 HB3 -0.11 0.07 0.15 -0.04 2.98 3.05 1n8iA1 TYR 555 HD2 -0.19 0.06 -0.03 -0.04 7.15 6.96 1n8iA1 TYR 555 HE2 -0.70 0.00 -0.29 -0.04 6.85 5.82 1n8iA1 HIS 556 H 0.19 0.35 -0.36 -0.55 8.41 8.05 1n8iA1 HIS 556 HA -0.08 0.11 0.60 -0.75 4.63 4.50 1n8iA1 HIS 556 HB2 0.27 0.14 0.12 -0.04 3.26 3.76 1n8iA1 HIS 556 HB3 -0.06 -0.06 -0.02 -0.04 3.20 3.03 1n8iA1 HIS 556 HD2 0.22 -0.02 -0.24 -0.04 6.97 6.89 1n8iA1 HIS 556 HE1 0.01 0.09 -0.10 -0.04 7.75 7.71 1n8iA1 GLN 557 H 0.16 0.21 -0.16 -0.55 8.47 8.14 1n8iA1 GLN 557 HA 0.08 0.11 0.55 -0.75 4.36 4.35 1n8iA1 GLN 557 HB2 0.08 0.07 0.12 -0.04 2.15 2.39 1n8iA1 GLN 557 HB3 0.06 -0.09 0.03 -0.04 2.02 1.98 1n8iA1 GLN 557 HG2 0.09 -0.02 -0.06 -0.04 2.40 2.38 1n8iA1 GLN 557 HG3 0.18 0.20 -0.01 -0.04 2.39 2.72 1n8iA1 GLN 557 HE21 0.19 -0.03 -0.09 -0.04 6.97 6.99 1n8iA1 GLN 557 HE22 0.20 0.05 -0.32 -0.04 7.69 7.57 1n8iA1 VAL 558 H 0.08 0.47 -0.02 -0.55 8.24 8.21 1n8iA1 VAL 558 HA 0.03 0.12 0.92 -0.75 4.13 4.44 1n8iA1 VAL 558 HB -0.11 0.03 0.02 -0.04 2.12 2.03 1n8iA1 VAL 558 HG13 -0.07 -0.04 -0.42 -0.04 0.97 0.40 1n8iA1 VAL 558 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1n8iA1 ASP 559 H -0.05 0.17 0.04 -0.55 8.40 8.02 1n8iA1 ASP 559 HA -0.57 0.25 0.69 -0.75 4.63 4.24 1n8iA1 ASP 559 HB2 -0.28 0.14 0.09 -0.04 2.71 2.62 1n8iA1 ASP 559 HB3 -0.14 -0.04 0.24 -0.04 2.70 2.72 1n8iA1 VAL 560 H -0.06 0.51 0.03 -0.55 8.24 8.17 1n8iA1 VAL 560 HA -0.04 0.08 0.27 -0.75 4.13 3.68 1n8iA1 VAL 560 HB 0.04 0.02 0.10 -0.04 2.12 2.25 1n8iA1 VAL 560 HG13 0.04 -0.02 -0.36 -0.04 0.97 0.58 1n8iA1 VAL 560 HG23 0.05 0.09 0.01 -0.04 0.95 1.06 1n8iA1 ALA 561 H -0.07 0.17 -0.15 -0.55 8.40 7.80 1n8iA1 ALA 561 HA -0.02 0.09 0.39 -0.75 4.34 4.05 1n8iA1 ALA 561 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 1n8iA1 ALA 562 H -0.09 0.21 -0.27 -0.55 8.40 7.71 1n8iA1 ALA 562 HA -0.04 0.05 0.52 -0.75 4.34 4.13 1n8iA1 ALA 562 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 1n8iA1 VAL 563 H -0.05 0.47 -0.04 -0.55 8.24 8.07 1n8iA1 VAL 563 HA -0.03 0.01 0.39 -0.75 4.13 3.75 1n8iA1 VAL 563 HB -0.04 0.08 0.13 -0.04 2.12 2.24 1n8iA1 VAL 563 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 1n8iA1 VAL 563 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.82 1n8iA1 GLN 564 H -0.02 0.68 -0.11 -0.55 8.47 8.47 1n8iA1 GLN 564 HA -0.02 0.04 0.43 -0.75 4.36 4.06 1n8iA1 GLN 564 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 1n8iA1 GLN 564 HB3 -0.00 -0.08 0.06 -0.04 2.02 1.96 1n8iA1 GLN 564 HG2 -0.01 0.07 0.09 -0.04 2.40 2.52 1n8iA1 GLN 564 HG3 -0.01 0.28 0.04 -0.04 2.39 2.67 1n8iA1 GLN 564 HE21 0.06 -0.09 0.02 -0.04 6.97 6.91 1n8iA1 GLN 564 HE22 0.02 0.55 0.12 -0.04 7.69 8.34 1n8iA1 GLN 565 H -0.02 0.38 -0.23 -0.55 8.47 8.05 1n8iA1 GLN 565 HA -0.01 0.01 0.47 -0.75 4.36 4.08 1n8iA1 GLN 565 HB2 -0.02 0.11 0.22 -0.04 2.15 2.42 1n8iA1 GLN 565 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.94 1n8iA1 GLN 565 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 1n8iA1 GLN 565 HG3 -0.01 0.26 0.15 -0.04 2.39 2.74 1n8iA1 GLN 565 HE21 -0.02 -0.07 -0.07 -0.04 6.97 6.77 1n8iA1 GLN 565 HE22 -0.02 0.08 -0.17 -0.04 7.69 7.54 1n8iA1 GLY 566 H -0.02 0.46 -0.25 -0.55 8.43 8.07 1n8iA1 GLY 566 HA2 -0.02 0.01 0.43 -0.51 4.01 3.92 1n8iA1 GLY 566 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 1n8iA1 LEU 567 H -0.02 0.27 -0.41 -0.55 8.37 7.65 1n8iA1 LEU 567 HA -0.02 0.07 0.73 -0.75 4.35 4.37 1n8iA1 LEU 567 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 1n8iA1 LEU 567 HB3 -0.04 -0.12 0.01 -0.04 1.64 1.46 1n8iA1 LEU 567 HG -0.03 0.19 -0.06 -0.04 1.64 1.70 1n8iA1 LEU 567 HD13 -0.04 -0.03 -0.18 -0.04 0.93 0.63 1n8iA1 LEU 567 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 1n8iA1 ALA 568 H -0.02 0.35 -0.13 -0.55 8.40 8.05 1n8iA1 ALA 568 HA -0.03 -0.08 0.37 -0.75 4.34 3.84 1n8iA1 ALA 568 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1n8iA1 GLY 569 H -0.03 0.11 0.14 -0.55 8.43 8.10 1n8iA1 GLY 569 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 1n8iA1 GLY 569 HA3 -0.02 0.11 0.57 -0.51 4.01 4.16 1n8iA1 LYS 570 H -0.02 0.68 -0.30 -0.55 8.42 8.23 1n8iA1 LYS 570 HA -0.01 0.01 0.53 -0.75 4.32 4.09 1n8iA1 LYS 570 HB2 -0.02 0.18 0.14 -0.04 1.87 2.12 1n8iA1 LYS 570 HB3 -0.01 -0.13 -0.08 -0.04 1.79 1.52 1n8iA1 LYS 570 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.30 1n8iA1 LYS 570 HG3 -0.02 0.20 -0.06 -0.04 1.46 1.55 1n8iA1 LYS 570 HD2 -0.02 0.04 0.05 -0.04 1.69 1.71 1n8iA1 LYS 570 HD3 -0.01 -0.11 -0.02 -0.04 1.68 1.49 1n8iA1 LYS 570 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.86 1n8iA1 LYS 570 HE3 -0.01 -0.08 -0.00 -0.04 2.99 2.85 1n8iA1 ARG 571 H -0.00 0.21 0.13 -0.55 8.46 8.24 1n8iA1 ARG 571 HA 0.01 0.12 0.83 -0.75 4.34 4.54 1n8iA1 ARG 571 HB2 0.01 0.09 0.01 -0.04 1.90 1.97 1n8iA1 ARG 571 HB3 0.01 -0.02 0.20 -0.04 1.80 1.95 1n8iA1 ARG 571 HG2 0.03 -0.05 -0.15 -0.04 1.67 1.45 1n8iA1 ARG 571 HG3 0.05 0.01 0.04 -0.04 1.67 1.72 1n8iA1 ARG 571 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1n8iA1 ARG 571 HD3 0.04 -0.05 0.01 -0.04 3.22 3.17 1n8iA1 ARG 572 H 0.01 0.20 0.01 -0.55 8.46 8.13 1n8iA1 ARG 572 HA 0.01 0.22 0.85 -0.75 4.34 4.66 1n8iA1 ARG 572 HB2 -0.00 0.01 -0.03 -0.04 1.90 1.84 1n8iA1 ARG 572 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.84 1n8iA1 ARG 572 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.52 1n8iA1 ARG 572 HG3 -0.01 -0.07 -0.35 -0.04 1.67 1.21 1n8iA1 ARG 572 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1n8iA1 ARG 572 HD3 -0.02 0.07 -0.05 -0.04 3.22 3.17 1n8iA1 ALA 573 H 0.06 0.18 -0.05 -0.55 8.40 8.05 1n8iA1 ALA 573 HA 0.03 0.15 0.89 -0.75 4.34 4.65 1n8iA1 ALA 573 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1n8iA1 THR 574 H 0.02 0.11 0.14 -0.55 8.28 8.00 1n8iA1 THR 574 HA 0.02 0.27 0.75 -0.75 4.39 4.68 1n8iA1 THR 574 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 1n8iA1 THR 574 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 1n8iA1 ILE 575 H 0.00 0.23 0.15 -0.55 8.25 8.08 1n8iA1 ILE 575 HA -0.05 0.14 0.38 -0.75 4.18 3.90 1n8iA1 ILE 575 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1n8iA1 ILE 575 HG12 -0.01 0.07 -0.02 -0.04 1.49 1.49 1n8iA1 ILE 575 HG13 0.01 -0.03 -0.14 -0.04 1.21 1.00 1n8iA1 ILE 575 HG23 0.01 0.01 0.01 -0.04 0.93 0.91 1n8iA1 ILE 575 HD13 -0.02 0.02 0.05 -0.04 0.88 0.88 1n8iA1 GLU 576 H 0.02 0.04 -0.24 -0.55 8.60 7.88 1n8iA1 GLU 576 HA 0.06 0.13 0.33 -0.75 4.29 4.06 1n8iA1 GLU 576 HB2 0.03 -0.05 0.02 -0.04 2.09 2.05 1n8iA1 GLU 576 HB3 0.05 0.06 -0.08 -0.04 1.99 1.98 1n8iA1 GLU 576 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 1n8iA1 GLU 576 HG3 0.04 0.03 -0.04 -0.04 2.34 2.34 1n8iA1 GLN 577 H 0.04 0.03 -0.24 -0.55 8.47 7.75 1n8iA1 GLN 577 HA 0.07 0.08 0.36 -0.75 4.36 4.11 1n8iA1 GLN 577 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1n8iA1 GLN 577 HB3 0.05 0.09 0.01 -0.04 2.02 2.13 1n8iA1 GLN 577 HG2 0.03 0.05 0.02 -0.04 2.40 2.47 1n8iA1 GLN 577 HG3 0.03 -0.13 0.06 -0.04 2.39 2.31 1n8iA1 GLN 577 HE21 0.01 0.10 0.04 -0.04 6.97 7.08 1n8iA1 GLN 577 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1n8iA1 LEU 578 H 0.04 0.36 -0.26 -0.55 8.37 7.96 1n8iA1 LEU 578 HA 0.17 0.06 0.36 -0.75 4.35 4.18 1n8iA1 LEU 578 HB2 0.00 0.12 0.04 -0.04 1.64 1.76 1n8iA1 LEU 578 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.52 1n8iA1 LEU 578 HG -0.06 0.14 -0.10 -0.04 1.64 1.58 1n8iA1 LEU 578 HD13 -0.46 -0.02 -0.17 -0.04 0.93 0.25 1n8iA1 LEU 578 HD23 0.07 -0.01 -0.28 -0.04 0.89 0.63 1n8iA1 LEU 579 H 0.08 0.36 -0.37 -0.55 8.37 7.89 1n8iA1 LEU 579 HA 0.11 0.08 0.48 -0.75 4.35 4.27 1n8iA1 LEU 579 HB2 0.13 0.02 0.06 -0.04 1.64 1.81 1n8iA1 LEU 579 HB3 0.28 -0.06 0.12 -0.04 1.64 1.95 1n8iA1 LEU 579 HG 0.06 0.17 0.03 -0.04 1.64 1.85 1n8iA1 LEU 579 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.78 1n8iA1 LEU 579 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1n8iA1 THR 580 H 0.13 0.36 -0.63 -0.55 8.28 7.60 1n8iA1 THR 580 HA 0.06 0.02 0.52 -0.75 4.39 4.23 1n8iA1 THR 580 HB 0.16 -0.01 0.13 -0.04 4.32 4.55 1n8iA1 THR 580 HG23 0.08 -0.01 -0.11 -0.04 1.22 1.14 1n8iA1 ILE 581 H -0.02 0.22 0.24 -0.55 8.25 8.14 1n8iA1 ILE 581 HA -0.08 0.08 0.34 -0.75 4.18 3.76 1n8iA1 ILE 581 HB -0.08 -0.03 0.13 -0.04 1.89 1.87 1n8iA1 ILE 581 HG12 -0.10 -0.01 0.00 -0.04 1.49 1.34 1n8iA1 ILE 581 HG13 -0.11 0.19 0.13 -0.04 1.21 1.39 1n8iA1 ILE 581 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.62 1n8iA1 ILE 581 HD13 -0.25 -0.00 0.03 -0.04 0.88 0.62 1n8iA1 PRO 582 HA 0.17 0.12 0.42 -0.51 4.44 4.63 1n8iA1 PRO 582 HB2 0.26 -0.09 0.19 -0.04 2.28 2.60 1n8iA1 PRO 582 HB3 0.54 -0.03 0.12 -0.04 2.02 2.61 1n8iA1 PRO 582 HG2 0.01 0.06 -0.04 -0.04 2.03 2.02 1n8iA1 PRO 582 HG3 -0.06 -0.02 0.02 -0.04 2.03 1.93 1n8iA1 PRO 582 HD2 -0.18 0.13 0.10 -0.04 3.68 3.69 1n8iA1 PRO 582 HD3 -0.30 0.15 0.16 -0.04 3.65 3.62 1n8iA1 LEU 583 H 0.02 0.59 -0.21 -0.55 8.37 8.23 1n8iA1 LEU 583 HA 0.02 0.15 0.38 -0.75 4.35 4.15 1n8iA1 LEU 583 HB2 -0.03 0.00 0.04 -0.04 1.64 1.62 1n8iA1 LEU 583 HB3 -0.05 0.06 -0.15 -0.04 1.64 1.46 1n8iA1 LEU 583 HG -0.10 0.07 -0.18 -0.04 1.64 1.39 1n8iA1 LEU 583 HD13 -0.10 -0.01 -0.38 -0.04 0.93 0.40 1n8iA1 LEU 583 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1n8iA1 ALA 584 H 0.04 0.77 0.21 -0.55 8.40 8.87 1n8iA1 ALA 584 HA -0.03 -0.04 0.45 -0.75 4.34 3.97 1n8iA1 ALA 584 HB3 -0.17 -0.01 -0.20 -0.04 1.41 0.99 1n8iA1 LYS 585 H -0.21 0.02 0.12 -0.55 8.42 7.79 1n8iA1 LYS 585 HA -0.14 0.14 0.53 -0.75 4.32 4.10 1n8iA1 LYS 585 HB2 -0.18 0.00 0.00 -0.04 1.87 1.65 1n8iA1 LYS 585 HB3 -0.12 -0.02 0.09 -0.04 1.79 1.70 1n8iA1 LYS 585 HG2 -0.08 -0.01 0.06 -0.04 1.46 1.38 1n8iA1 LYS 585 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.36 1n8iA1 LYS 585 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.57 1n8iA1 LYS 585 HD3 -0.06 0.09 -0.11 -0.04 1.68 1.56 1n8iA1 LYS 585 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1n8iA1 LYS 585 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1n8iA1 GLU 586 H -0.14 0.10 0.12 -0.55 8.60 8.13 1n8iA1 GLU 586 HA -0.19 0.05 0.38 -0.75 4.29 3.78 1n8iA1 GLU 586 HB2 -0.10 0.03 0.15 -0.04 2.09 2.12 1n8iA1 GLU 586 HB3 -0.10 0.01 0.01 -0.04 1.99 1.86 1n8iA1 GLU 586 HG2 -0.08 0.00 0.02 -0.04 2.34 2.25 1n8iA1 GLU 586 HG3 -0.10 -0.05 0.05 -0.04 2.34 2.19 1n8iA1 LEU 587 H -0.18 0.12 0.17 -0.55 8.37 7.93 1n8iA1 LEU 587 HA -0.15 -0.00 0.36 -0.75 4.35 3.81 1n8iA1 LEU 587 HB2 -0.10 0.10 -0.24 -0.04 1.64 1.35 1n8iA1 LEU 587 HB3 -0.09 0.00 0.18 -0.04 1.64 1.70 1n8iA1 LEU 587 HG -0.06 0.00 0.06 -0.04 1.64 1.60 1n8iA1 LEU 587 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 1n8iA1 LEU 587 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 1n8iA1 ALA 588 H -0.54 0.11 -0.17 -0.55 8.40 7.25 1n8iA1 ALA 588 HA -0.33 0.16 0.52 -0.75 4.34 3.94 1n8iA1 ALA 588 HB3 -1.11 0.01 0.01 -0.04 1.41 0.28 1n8iA1 TRP 589 H -0.31 0.08 -0.01 -0.55 7.97 7.19 1n8iA1 TRP 589 HA 0.00 0.24 1.03 -0.75 4.62 5.14 1n8iA1 TRP 589 HB2 -0.10 0.03 -0.09 -0.04 3.23 3.03 1n8iA1 TRP 589 HB3 0.02 -0.10 0.02 -0.04 3.23 3.13 1n8iA1 TRP 589 HD1 0.08 0.05 -0.12 -0.04 7.22 7.20 1n8iA1 TRP 589 HE1 0.16 -0.11 -0.01 -0.04 10.20 10.20 1n8iA1 TRP 589 HE3 -0.42 -0.01 -0.03 -0.04 7.59 7.09 1n8iA1 TRP 589 HZ2 0.25 -0.04 0.03 -0.04 7.44 7.64 1n8iA1 TRP 589 HZ3 -0.77 0.04 -0.02 -0.04 7.13 6.33 1n8iA1 TRP 589 HH2 -0.20 0.18 -0.12 -0.04 7.19 7.00 1n8iA1 ALA 590 H 0.23 0.08 0.19 -0.55 8.40 8.35 1n8iA1 ALA 590 HA 0.08 0.30 0.80 -0.75 4.34 4.76 1n8iA1 ALA 590 HB3 0.07 0.01 0.09 -0.04 1.41 1.55 1n8iA1 PRO 591 HA 0.05 0.10 0.42 -0.51 4.44 4.50 1n8iA1 PRO 591 HB2 0.03 -0.01 0.12 -0.04 2.28 2.38 1n8iA1 PRO 591 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1n8iA1 PRO 591 HG2 0.03 0.09 0.11 -0.04 2.03 2.22 1n8iA1 PRO 591 HG3 0.03 0.11 0.13 -0.04 2.03 2.25 1n8iA1 PRO 591 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 1n8iA1 PRO 591 HD3 0.04 0.24 0.26 -0.04 3.65 4.16 1n8iA1 ASP 592 H 0.05 0.17 -0.15 -0.55 8.40 7.92 1n8iA1 ASP 592 HA 0.04 0.09 0.45 -0.75 4.63 4.45 1n8iA1 ASP 592 HB2 0.04 0.05 0.06 -0.04 2.71 2.82 1n8iA1 ASP 592 HB3 0.04 0.05 0.10 -0.04 2.70 2.84 1n8iA1 GLU 593 H 0.09 0.22 -0.26 -0.55 8.60 8.10 1n8iA1 GLU 593 HA 0.07 0.07 0.52 -0.75 4.29 4.19 1n8iA1 GLU 593 HB2 0.19 0.01 0.25 -0.04 2.09 2.49 1n8iA1 GLU 593 HB3 0.16 0.02 0.05 -0.04 1.99 2.19 1n8iA1 GLU 593 HG2 0.12 0.04 0.05 -0.04 2.34 2.50 1n8iA1 GLU 593 HG3 0.10 -0.06 0.03 -0.04 2.34 2.37 1n8iA1 ILE 594 H 0.08 0.45 -0.10 -0.55 8.25 8.13 1n8iA1 ILE 594 HA 0.14 0.05 0.45 -0.75 4.18 4.07 1n8iA1 ILE 594 HB 0.05 0.08 0.10 -0.04 1.89 2.08 1n8iA1 ILE 594 HG12 -0.27 -0.01 -0.06 -0.04 1.49 1.11 1n8iA1 ILE 594 HG13 0.10 0.01 -0.15 -0.04 1.21 1.13 1n8iA1 ILE 594 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 1n8iA1 ILE 594 HD13 0.03 0.04 -0.08 -0.04 0.88 0.83 1n8iA1 ARG 595 H 0.05 0.53 -0.10 -0.55 8.46 8.39 1n8iA1 ARG 595 HA 0.04 0.02 0.39 -0.75 4.34 4.03 1n8iA1 ARG 595 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1n8iA1 ARG 595 HB3 0.03 0.10 0.21 -0.04 1.80 2.09 1n8iA1 ARG 595 HG2 0.00 -0.07 -0.28 -0.04 1.67 1.28 1n8iA1 ARG 595 HG3 0.01 -0.01 0.00 -0.04 1.67 1.64 1n8iA1 ARG 595 HD2 0.01 0.04 -0.01 -0.04 3.22 3.23 1n8iA1 ARG 595 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1n8iA1 GLU 596 H 0.02 0.55 -0.13 -0.55 8.60 8.50 1n8iA1 GLU 596 HA -0.03 0.02 0.43 -0.75 4.29 3.95 1n8iA1 GLU 596 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1n8iA1 GLU 596 HB3 0.02 0.09 0.18 -0.04 1.99 2.24 1n8iA1 GLU 596 HG2 -0.00 -0.03 -0.23 -0.04 2.34 2.03 1n8iA1 GLU 596 HG3 -0.07 -0.06 0.02 -0.04 2.34 2.18 1n8iA1 GLU 597 H -0.01 0.49 -0.25 -0.55 8.60 8.28 1n8iA1 GLU 597 HA -0.15 -0.06 0.43 -0.75 4.29 3.76 1n8iA1 GLU 597 HB2 -0.14 0.05 0.17 -0.04 2.09 2.13 1n8iA1 GLU 597 HB3 -0.11 0.19 0.16 -0.04 1.99 2.19 1n8iA1 GLU 597 HG2 -1.38 0.06 0.00 -0.04 2.34 0.98 1n8iA1 GLU 597 HG3 -0.78 0.02 -0.14 -0.04 2.34 1.40 1n8iA1 VAL 598 H -0.03 0.55 -0.17 -0.55 8.24 8.04 1n8iA1 VAL 598 HA -0.15 0.03 0.46 -0.75 4.13 3.71 1n8iA1 VAL 598 HB 0.00 0.09 0.15 -0.04 2.12 2.32 1n8iA1 VAL 598 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 1n8iA1 VAL 598 HG23 0.10 0.09 -0.00 -0.04 0.95 1.09 1n8iA1 ASP 599 H -0.04 0.67 0.03 -0.55 8.40 8.51 1n8iA1 ASP 599 HA -0.04 0.01 0.42 -0.75 4.63 4.27 1n8iA1 ASP 599 HB2 -0.05 0.06 0.17 -0.04 2.71 2.84 1n8iA1 ASP 599 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 1n8iA1 ASN 600 H -0.09 0.69 -0.10 -0.55 8.53 8.49 1n8iA1 ASN 600 HA -0.09 -0.05 0.45 -0.75 4.76 4.32 1n8iA1 ASN 600 HB2 -0.11 0.14 0.18 -0.04 2.88 3.05 1n8iA1 ASN 600 HB3 -0.11 0.08 0.16 -0.04 2.79 2.88 1n8iA1 ASN 600 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 1n8iA1 ASN 600 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.66 1n8iA1 ASN 601 H -0.14 0.62 -0.08 -0.55 8.53 8.39 1n8iA1 ASN 601 HA -0.11 -0.03 0.49 -0.75 4.76 4.37 1n8iA1 ASN 601 HB2 -0.19 0.16 0.22 -0.04 2.88 3.03 1n8iA1 ASN 601 HB3 -0.15 0.01 0.04 -0.04 2.79 2.64 1n8iA1 ASN 601 HD21 -0.40 -0.17 0.07 -0.04 7.03 6.49 1n8iA1 ASN 601 HD22 -0.42 0.10 0.01 -0.04 7.74 7.38 1n8iA1 CYS 602 H -0.08 0.62 -0.17 -0.55 8.50 8.32 1n8iA1 CYS 602 HA -0.07 0.02 0.45 -0.75 4.58 4.22 1n8iA1 CYS 602 HB2 -0.05 0.11 0.09 -0.04 2.97 3.08 1n8iA1 CYS 602 HB3 -0.05 -0.05 -0.14 -0.04 2.97 2.69 1n8iA1 GLN 603 H -0.04 0.68 -0.10 -0.55 8.47 8.45 1n8iA1 GLN 603 HA 0.00 0.00 0.39 -0.75 4.36 4.01 1n8iA1 GLN 603 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.18 1n8iA1 GLN 603 HB3 -0.04 0.06 0.21 -0.04 2.02 2.21 1n8iA1 GLN 603 HG2 -0.02 -0.07 -0.13 -0.04 2.40 2.14 1n8iA1 GLN 603 HG3 -0.01 0.03 -0.29 -0.04 2.39 2.09 1n8iA1 GLN 603 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 1n8iA1 GLN 603 HE22 0.01 0.24 -0.06 -0.04 7.69 7.85 1n8iA1 SER 604 H -0.04 0.54 -0.16 -0.55 8.46 8.26 1n8iA1 SER 604 HA 0.01 0.06 0.36 -0.75 4.49 4.16 1n8iA1 SER 604 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.88 1n8iA1 SER 604 HB3 -0.05 0.12 0.19 -0.04 3.93 4.14 1n8iA1 ILE 605 H -0.03 0.55 -0.19 -0.55 8.25 8.03 1n8iA1 ILE 605 HA 0.04 -0.03 0.43 -0.75 4.18 3.87 1n8iA1 ILE 605 HB -0.05 0.08 0.17 -0.04 1.89 2.04 1n8iA1 ILE 605 HG12 -0.05 -0.08 0.02 -0.04 1.49 1.34 1n8iA1 ILE 605 HG13 -0.06 0.19 0.08 -0.04 1.21 1.38 1n8iA1 ILE 605 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1n8iA1 ILE 605 HD13 -0.08 -0.02 -0.25 -0.04 0.88 0.49 1n8iA1 LEU 606 H -0.00 0.77 -0.06 -0.55 8.37 8.53 1n8iA1 LEU 606 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1n8iA1 LEU 606 HB2 0.04 0.12 0.10 -0.04 1.64 1.85 1n8iA1 LEU 606 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.59 1n8iA1 LEU 606 HG -0.06 0.04 0.06 -0.04 1.64 1.63 1n8iA1 LEU 606 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 1n8iA1 LEU 606 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.72 1n8iA1 GLY 607 H 0.06 0.62 -0.16 -0.55 8.43 8.41 1n8iA1 GLY 607 HA2 0.08 0.04 0.35 -0.51 4.01 3.96 1n8iA1 GLY 607 HA3 0.07 0.09 0.26 -0.51 4.01 3.92 1n8iA1 TYR 608 H 0.19 0.38 -0.33 -0.55 8.29 7.98 1n8iA1 TYR 608 HA 0.09 0.07 0.38 -0.75 4.56 4.35 1n8iA1 TYR 608 HB2 0.04 0.01 0.03 -0.04 3.06 3.11 1n8iA1 TYR 608 HB3 0.02 0.07 0.11 -0.04 2.98 3.14 1n8iA1 TYR 608 HD2 0.04 -0.00 -0.15 -0.04 7.15 7.00 1n8iA1 TYR 608 HE2 0.05 0.07 -0.36 -0.04 6.85 6.56 1n8iA1 VAL 609 H 0.11 0.66 -0.00 -0.55 8.24 8.46 1n8iA1 VAL 609 HA -0.11 -0.02 0.33 -0.75 4.13 3.58 1n8iA1 VAL 609 HB 0.00 0.11 0.09 -0.04 2.12 2.28 1n8iA1 VAL 609 HG13 -0.04 -0.04 -0.12 -0.04 0.97 0.72 1n8iA1 VAL 609 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1n8iA1 VAL 610 H 0.06 0.62 -0.24 -0.55 8.24 8.13 1n8iA1 VAL 610 HA 0.04 -0.09 0.39 -0.75 4.13 3.71 1n8iA1 VAL 610 HB 0.14 0.03 0.06 -0.04 2.12 2.31 1n8iA1 VAL 610 HG13 0.20 0.07 -0.06 -0.04 0.97 1.13 1n8iA1 VAL 610 HG23 0.14 -0.03 -0.04 -0.04 0.95 0.98 1n8iA1 ARG 611 H 0.04 0.37 -0.29 -0.55 8.46 8.03 1n8iA1 ARG 611 HA 0.01 0.07 0.48 -0.75 4.34 4.15 1n8iA1 ARG 611 HB2 0.00 0.16 0.07 -0.04 1.90 2.09 1n8iA1 ARG 611 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.67 1n8iA1 ARG 611 HG2 0.04 0.00 -0.01 -0.04 1.67 1.67 1n8iA1 ARG 611 HG3 0.07 -0.00 -0.02 -0.04 1.67 1.67 1n8iA1 ARG 611 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 1n8iA1 ARG 611 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 1n8iA1 TRP 612 H 0.03 0.27 -0.31 -0.55 7.97 7.42 1n8iA1 TRP 612 HA -0.21 0.11 0.34 -0.75 4.62 4.10 1n8iA1 TRP 612 HB2 -0.52 0.15 0.04 -0.04 3.23 2.86 1n8iA1 TRP 612 HB3 -0.21 -0.03 0.05 -0.04 3.23 3.00 1n8iA1 TRP 612 HD1 -0.92 0.07 -0.15 -0.04 7.22 6.18 1n8iA1 TRP 612 HE1 0.13 0.03 -0.16 -0.04 10.20 10.16 1n8iA1 TRP 612 HE3 -0.10 0.09 -0.44 -0.04 7.59 7.09 1n8iA1 TRP 612 HZ2 0.10 0.06 -0.05 -0.04 7.44 7.51 1n8iA1 TRP 612 HZ3 -0.10 0.07 -0.25 -0.04 7.13 6.81 1n8iA1 TRP 612 HH2 -0.26 -0.04 -0.18 -0.04 7.19 6.68 1n8iA1 VAL 613 H 0.12 0.65 0.03 -0.55 8.24 8.49 1n8iA1 VAL 613 HA 0.15 0.03 0.42 -0.75 4.13 3.98 1n8iA1 VAL 613 HB -0.04 0.02 0.10 -0.04 2.12 2.16 1n8iA1 VAL 613 HG13 -0.01 -0.00 -0.36 -0.04 0.97 0.56 1n8iA1 VAL 613 HG23 0.07 0.00 -0.03 -0.04 0.95 0.95 1n8iA1 ASP 614 H -0.24 0.44 -0.02 -0.55 8.40 8.03 1n8iA1 ASP 614 HA -2.03 0.08 0.61 -0.75 4.63 2.53 1n8iA1 ASP 614 HB2 -0.21 0.23 0.20 -0.04 2.71 2.89 1n8iA1 ASP 614 HB3 -0.29 0.07 0.07 -0.04 2.70 2.50 1n8iA1 GLN 615 H -0.20 0.16 -0.22 -0.55 8.47 7.65 1n8iA1 GLN 615 HA -0.11 0.28 1.03 -0.75 4.36 4.80 1n8iA1 GLN 615 HB2 -0.08 0.04 0.08 -0.04 2.15 2.15 1n8iA1 GLN 615 HB3 -0.07 -0.03 0.13 -0.04 2.02 2.01 1n8iA1 GLN 615 HG2 -0.02 0.17 -0.18 -0.04 2.40 2.34 1n8iA1 GLN 615 HG3 -0.04 -0.12 -0.20 -0.04 2.39 1.98 1n8iA1 GLN 615 HE21 0.12 0.01 -0.05 -0.04 6.97 7.00 1n8iA1 GLN 615 HE22 0.17 -0.06 -0.08 -0.04 7.69 7.68 1n8iA1 GLY 616 H -0.24 0.25 -0.20 -0.55 8.43 7.71 1n8iA1 GLY 616 HA2 -0.47 0.05 0.34 -0.51 4.01 3.42 1n8iA1 GLY 616 HA3 -0.27 0.00 0.41 -0.51 4.01 3.64 1n8iA1 VAL 617 H -0.29 0.56 -0.08 -0.55 8.24 7.88 1n8iA1 VAL 617 HA -0.25 0.10 0.87 -0.75 4.13 4.10 1n8iA1 VAL 617 HB -0.11 -0.02 -0.06 -0.04 2.12 1.89 1n8iA1 VAL 617 HG13 -0.04 -0.08 -0.10 -0.04 0.97 0.71 1n8iA1 VAL 617 HG23 -0.11 0.03 -0.14 -0.04 0.95 0.69 1n8iA1 GLY 618 H -0.26 0.16 0.06 -0.55 8.43 7.84 1n8iA1 GLY 618 HA2 -0.33 0.09 0.29 -0.51 4.01 3.54 1n8iA1 GLY 618 HA3 -0.10 -0.11 -0.30 -0.51 4.01 2.98 1n8iA1 CYS 619 H 0.05 0.14 -0.37 -0.55 8.50 7.77 1n8iA1 CYS 619 HA 0.38 0.32 0.78 -0.75 4.58 5.31 1n8iA1 CYS 619 HB2 0.15 0.01 -0.07 -0.04 2.97 3.02 1n8iA1 CYS 619 HB3 0.13 -0.04 0.12 -0.04 2.97 3.14 1n8iA1 SER 620 H 0.29 0.36 0.24 -0.55 8.46 8.80 1n8iA1 SER 620 HA 0.12 0.19 0.86 -0.75 4.49 4.90 1n8iA1 SER 620 HB2 0.18 -0.04 -0.13 -0.04 3.95 3.92 1n8iA1 SER 620 HB3 0.09 0.09 -0.02 -0.04 3.93 4.05 1n8iA1 LYS 621 H 0.07 0.23 0.13 -0.55 8.42 8.29 1n8iA1 LYS 621 HA 0.05 0.16 0.67 -0.75 4.32 4.45 1n8iA1 LYS 621 HB2 0.04 0.05 0.15 -0.04 1.87 2.07 1n8iA1 LYS 621 HB3 0.04 -0.05 -0.10 -0.04 1.79 1.63 1n8iA1 LYS 621 HG2 0.04 -0.03 -0.13 -0.04 1.46 1.30 1n8iA1 LYS 621 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 1n8iA1 LYS 621 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 1n8iA1 LYS 621 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.52 1n8iA1 LYS 621 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1n8iA1 LYS 621 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 1n8iA1 VAL 622 H 0.04 0.77 0.29 -0.55 8.24 8.79 1n8iA1 VAL 622 HA 0.03 0.28 0.94 -0.75 4.13 4.63 1n8iA1 VAL 622 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 1n8iA1 VAL 622 HG13 0.03 0.04 -0.16 -0.04 0.97 0.84 1n8iA1 VAL 622 HG23 0.10 -0.01 -0.41 -0.04 0.95 0.59 1n8iA1 PRO 623 HA 0.02 0.19 0.19 -0.51 4.44 4.33 1n8iA1 PRO 623 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 1n8iA1 PRO 623 HB3 0.02 0.04 -0.21 -0.04 2.02 1.82 1n8iA1 PRO 623 HG2 0.01 0.09 0.01 -0.04 2.03 2.10 1n8iA1 PRO 623 HG3 0.02 -0.01 -0.10 -0.04 2.03 1.89 1n8iA1 PRO 623 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 1n8iA1 PRO 623 HD3 0.02 0.27 0.12 -0.04 3.65 4.02 1n8iA1 ASP 624 H 0.01 0.33 0.17 -0.55 8.40 8.37 1n8iA1 ASP 624 HA -0.02 0.23 0.57 -0.75 4.63 4.66 1n8iA1 ASP 624 HB2 -0.02 -0.12 0.22 -0.04 2.71 2.74 1n8iA1 ASP 624 HB3 -0.00 0.13 0.11 -0.04 2.70 2.89 1n8iA1 ILE 625 H -0.12 0.15 0.16 -0.55 8.25 7.89 1n8iA1 ILE 625 HA -0.10 0.18 0.35 -0.75 4.18 3.85 1n8iA1 ILE 625 HB -0.17 -0.03 0.12 -0.04 1.89 1.77 1n8iA1 ILE 625 HG12 -0.19 0.03 0.06 -0.04 1.49 1.36 1n8iA1 ILE 625 HG13 -0.10 0.05 0.06 -0.04 1.21 1.18 1n8iA1 ILE 625 HG23 -0.68 -0.01 -0.10 -0.04 0.93 0.10 1n8iA1 ILE 625 HD13 -0.11 -0.01 0.03 -0.04 0.88 0.75 1n8iA1 HIS 626 H -0.08 -0.06 -0.46 -0.55 8.41 7.27 1n8iA1 HIS 626 HA 0.00 0.24 0.68 -0.75 4.63 4.80 1n8iA1 HIS 626 HB2 -0.01 -0.09 -0.01 -0.04 3.26 3.11 1n8iA1 HIS 626 HB3 0.00 0.08 0.11 -0.04 3.20 3.34 1n8iA1 HIS 626 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1n8iA1 HIS 626 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1n8iA1 ASP 627 H 0.01 0.61 -0.48 -0.55 8.40 7.99 1n8iA1 ASP 627 HA 0.02 0.13 0.17 -0.75 4.63 4.19 1n8iA1 ASP 627 HB2 0.03 0.00 -0.35 -0.04 2.71 2.35 1n8iA1 ASP 627 HB3 0.04 0.12 0.11 -0.04 2.70 2.92 1n8iA1 VAL 628 H 0.07 -0.10 -0.42 -0.55 8.24 7.24 1n8iA1 VAL 628 HA 0.04 0.17 0.58 -0.75 4.13 4.16 1n8iA1 VAL 628 HB 0.04 -0.12 0.01 -0.04 2.12 2.01 1n8iA1 VAL 628 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1n8iA1 VAL 628 HG23 0.05 0.04 -0.11 -0.04 0.95 0.89 1n8iA1 ALA 629 H 0.03 0.16 0.10 -0.55 8.40 8.15 1n8iA1 ALA 629 HA 0.02 0.09 0.20 -0.75 4.34 3.90 1n8iA1 ALA 629 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1n8iA1 LEU 630 H 0.01 0.55 0.10 -0.55 8.37 8.49 1n8iA1 LEU 630 HA -0.02 0.19 1.00 -0.75 4.35 4.78 1n8iA1 LEU 630 HB2 -0.01 0.17 0.13 -0.04 1.64 1.89 1n8iA1 LEU 630 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.49 1n8iA1 LEU 630 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 1n8iA1 LEU 630 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1n8iA1 LEU 630 HD23 -0.07 0.00 -0.19 -0.04 0.89 0.59 1n8iA1 MET 631 H -0.00 0.55 0.33 -0.55 8.47 8.80 1n8iA1 MET 631 HA 0.04 0.16 0.68 -0.75 4.52 4.65 1n8iA1 MET 631 HB2 0.04 0.01 0.13 -0.04 2.15 2.30 1n8iA1 MET 631 HB3 0.03 -0.12 0.20 -0.04 2.03 2.10 1n8iA1 MET 631 HG2 0.04 -0.03 -0.28 -0.04 2.63 2.32 1n8iA1 MET 631 HG3 0.06 0.05 -0.07 -0.04 2.56 2.55 1n8iA1 MET 631 HE3 0.09 -0.04 -0.13 -0.04 2.10 1.98 1n8iA1 GLU 632 H 0.06 0.83 0.43 -0.55 8.60 9.37 1n8iA1 GLU 632 HA -0.15 0.02 0.92 -0.75 4.29 4.33 1n8iA1 GLU 632 HB2 0.17 0.05 0.14 -0.04 2.09 2.41 1n8iA1 GLU 632 HB3 -0.33 -0.03 0.01 -0.04 1.99 1.60 1n8iA1 GLU 632 HG2 0.02 0.11 -0.09 -0.04 2.34 2.34 1n8iA1 GLU 632 HG3 0.07 0.05 -0.02 -0.04 2.34 2.40 1n8iA1 ASP 633 H -0.36 0.07 0.25 -0.55 8.40 7.81 1n8iA1 ASP 633 HA -0.04 0.52 0.78 -0.75 4.63 5.14 1n8iA1 ASP 633 HB2 0.08 0.17 0.04 -0.04 2.71 2.96 1n8iA1 ASP 633 HB3 0.02 0.11 -0.20 -0.04 2.70 2.59 1n8iA1 ARG 634 H 0.14 0.56 0.28 -0.55 8.46 8.89 1n8iA1 ARG 634 HA -0.00 0.13 0.42 -0.75 4.34 4.13 1n8iA1 ARG 634 HB2 0.18 0.08 0.26 -0.04 1.90 2.38 1n8iA1 ARG 634 HB3 0.08 -0.06 0.02 -0.04 1.80 1.80 1n8iA1 ARG 634 HG2 0.02 -0.12 0.01 -0.04 1.67 1.54 1n8iA1 ARG 634 HG3 0.12 0.07 0.02 -0.04 1.67 1.83 1n8iA1 ARG 634 HD2 0.14 0.01 -0.06 -0.04 3.22 3.26 1n8iA1 ARG 634 HD3 0.51 0.21 0.00 -0.04 3.22 3.90 1n8iA1 ALA 635 H -0.02 0.11 -0.16 -0.55 8.40 7.78 1n8iA1 ALA 635 HA -0.02 0.15 0.47 -0.75 4.34 4.18 1n8iA1 ALA 635 HB3 -0.06 -0.01 0.00 -0.04 1.41 1.31 1n8iA1 THR 636 H -0.15 0.10 -0.14 -0.55 8.28 7.54 1n8iA1 THR 636 HA -0.13 0.07 0.41 -0.75 4.39 3.99 1n8iA1 THR 636 HB -0.13 0.06 0.06 -0.04 4.32 4.27 1n8iA1 THR 636 HG23 -0.12 0.05 0.09 -0.04 1.22 1.21 1n8iA1 LEU 637 H -0.22 0.35 -0.30 -0.55 8.37 7.66 1n8iA1 LEU 637 HA -0.10 0.04 0.42 -0.75 4.35 3.96 1n8iA1 LEU 637 HB2 -0.16 0.04 0.03 -0.04 1.64 1.51 1n8iA1 LEU 637 HB3 -0.09 0.07 0.18 -0.04 1.64 1.76 1n8iA1 LEU 637 HG -0.04 0.02 -0.24 -0.04 1.64 1.34 1n8iA1 LEU 637 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1n8iA1 LEU 637 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1n8iA1 ARG 638 H -0.06 0.57 0.01 -0.55 8.46 8.42 1n8iA1 ARG 638 HA -0.04 0.08 0.42 -0.75 4.34 4.05 1n8iA1 ARG 638 HB2 0.01 -0.11 0.19 -0.04 1.90 1.95 1n8iA1 ARG 638 HB3 -0.02 -0.03 0.24 -0.04 1.80 1.94 1n8iA1 ARG 638 HG2 -0.05 -0.12 -0.11 -0.04 1.67 1.35 1n8iA1 ARG 638 HG3 -0.06 0.09 0.09 -0.04 1.67 1.75 1n8iA1 ARG 638 HD2 -0.17 0.16 -0.12 -0.04 3.22 3.05 1n8iA1 ARG 638 HD3 -0.03 0.02 -0.17 -0.04 3.22 3.00 1n8iA1 ILE 639 H -0.07 0.38 -0.32 -0.55 8.25 7.68 1n8iA1 ILE 639 HA -0.06 0.08 0.45 -0.75 4.18 3.90 1n8iA1 ILE 639 HB -0.08 0.08 0.17 -0.04 1.89 2.02 1n8iA1 ILE 639 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1n8iA1 ILE 639 HG13 -0.07 0.14 0.07 -0.04 1.21 1.31 1n8iA1 ILE 639 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1n8iA1 ILE 639 HD13 -0.07 -0.01 0.06 -0.04 0.88 0.82 1n8iA1 SER 640 H -0.09 0.52 0.03 -0.55 8.46 8.37 1n8iA1 SER 640 HA -0.14 -0.04 0.45 -0.75 4.49 4.01 1n8iA1 SER 640 HB2 -0.08 0.06 0.16 -0.04 3.95 4.04 1n8iA1 SER 640 HB3 -0.10 -0.01 0.11 -0.04 3.93 3.89 1n8iA1 SER 641 H -0.08 0.64 -0.11 -0.55 8.46 8.37 1n8iA1 SER 641 HA -0.08 -0.02 0.42 -0.75 4.49 4.05 1n8iA1 SER 641 HB2 -0.05 0.20 -0.12 -0.04 3.95 3.93 1n8iA1 SER 641 HB3 -0.06 -0.09 -0.00 -0.04 3.93 3.73 1n8iA1 GLN 642 H -0.06 0.47 -0.18 -0.55 8.47 8.16 1n8iA1 GLN 642 HA -0.00 0.06 0.48 -0.75 4.36 4.14 1n8iA1 GLN 642 HB2 -0.04 0.09 0.28 -0.04 2.15 2.44 1n8iA1 GLN 642 HB3 0.01 -0.07 0.01 -0.04 2.02 1.93 1n8iA1 GLN 642 HG2 -0.03 0.07 0.17 -0.04 2.40 2.57 1n8iA1 GLN 642 HG3 -0.02 -0.02 0.09 -0.04 2.39 2.40 1n8iA1 GLN 642 HE21 0.09 0.47 -0.09 -0.04 6.97 7.40 1n8iA1 GLN 642 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1n8iA1 LEU 643 H -0.11 0.65 -0.08 -0.55 8.37 8.29 1n8iA1 LEU 643 HA -0.13 0.08 0.43 -0.75 4.35 3.98 1n8iA1 LEU 643 HB2 -0.19 0.08 0.13 -0.04 1.64 1.62 1n8iA1 LEU 643 HB3 -0.31 0.03 0.17 -0.04 1.64 1.49 1n8iA1 LEU 643 HG -0.43 -0.19 0.02 -0.04 1.64 1.00 1n8iA1 LEU 643 HD13 -1.38 -0.02 -0.25 -0.04 0.93 -0.77 1n8iA1 LEU 643 HD23 -0.21 0.04 -0.06 -0.04 0.89 0.62 1n8iA1 LEU 644 H -0.19 0.54 -0.07 -0.55 8.37 8.10 1n8iA1 LEU 644 HA -0.17 -0.04 0.40 -0.75 4.35 3.78 1n8iA1 LEU 644 HB2 -0.10 0.15 0.14 -0.04 1.64 1.79 1n8iA1 LEU 644 HB3 -0.07 -0.07 -0.00 -0.04 1.64 1.46 1n8iA1 LEU 644 HG -0.22 0.17 0.12 -0.04 1.64 1.67 1n8iA1 LEU 644 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.69 1n8iA1 LEU 644 HD23 -0.26 -0.02 -0.03 -0.04 0.89 0.54 1n8iA1 ALA 645 H -0.04 0.55 -0.22 -0.55 8.40 8.14 1n8iA1 ALA 645 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1n8iA1 ALA 645 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1n8iA1 ASN 646 H 0.04 0.47 -0.34 -0.55 8.53 8.15 1n8iA1 ASN 646 HA 0.15 0.10 0.50 -0.75 4.76 4.75 1n8iA1 ASN 646 HB2 0.09 0.04 0.11 -0.04 2.88 3.09 1n8iA1 ASN 646 HB3 0.11 0.07 0.26 -0.04 2.79 3.19 1n8iA1 ASN 646 HD21 0.07 0.45 0.11 -0.04 7.03 7.62 1n8iA1 ASN 646 HD22 0.16 0.02 0.14 -0.04 7.74 8.02 1n8iA1 TRP 647 H 0.27 0.52 -0.01 -0.55 7.97 8.21 1n8iA1 TRP 647 HA 0.09 0.06 0.53 -0.75 4.62 4.54 1n8iA1 TRP 647 HB2 -0.05 0.06 0.13 -0.04 3.23 3.33 1n8iA1 TRP 647 HB3 -0.04 -0.12 -0.06 -0.04 3.23 2.97 1n8iA1 TRP 647 HD1 0.04 -0.04 -0.09 -0.04 7.22 7.09 1n8iA1 TRP 647 HE1 0.01 0.51 -0.05 -0.04 10.20 10.62 1n8iA1 TRP 647 HE3 -0.18 -0.01 -0.10 -0.04 7.59 7.25 1n8iA1 TRP 647 HZ2 -1.28 -0.04 -0.11 -0.04 7.44 5.97 1n8iA1 TRP 647 HZ3 -0.36 0.02 0.06 -0.04 7.13 6.80 1n8iA1 TRP 647 HH2 -1.09 -0.06 -0.03 -0.04 7.19 5.97 1n8iA1 LEU 648 H 0.17 0.63 -0.19 -0.55 8.37 8.43 1n8iA1 LEU 648 HA 0.09 0.08 0.45 -0.75 4.35 4.21 1n8iA1 LEU 648 HB2 0.06 -0.00 0.05 -0.04 1.64 1.71 1n8iA1 LEU 648 HB3 0.04 0.17 0.11 -0.04 1.64 1.92 1n8iA1 LEU 648 HG 0.01 0.04 -0.10 -0.04 1.64 1.55 1n8iA1 LEU 648 HD13 0.03 0.00 -0.21 -0.04 0.93 0.71 1n8iA1 LEU 648 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1n8iA1 ARG 649 H 0.06 0.43 -0.25 -0.55 8.46 8.15 1n8iA1 ARG 649 HA -0.08 -0.02 0.41 -0.75 4.34 3.89 1n8iA1 ARG 649 HB2 -0.05 0.06 0.17 -0.04 1.90 2.04 1n8iA1 ARG 649 HB3 -0.06 0.14 0.17 -0.04 1.80 2.00 1n8iA1 ARG 649 HG2 -0.23 0.06 -0.06 -0.04 1.67 1.40 1n8iA1 ARG 649 HG3 -0.54 0.00 -0.09 -0.04 1.67 0.99 1n8iA1 ARG 649 HD2 -0.12 -0.05 0.08 -0.04 3.22 3.09 1n8iA1 ARG 649 HD3 -0.07 -0.04 0.02 -0.04 3.22 3.09 1n8iA1 HIS 650 H 0.11 0.21 -0.46 -0.55 8.41 7.72 1n8iA1 HIS 650 HA 0.01 0.25 0.95 -0.75 4.63 5.08 1n8iA1 HIS 650 HB2 0.03 -0.03 0.10 -0.04 3.26 3.33 1n8iA1 HIS 650 HB3 -0.00 -0.05 0.20 -0.04 3.20 3.30 1n8iA1 HIS 650 HD2 0.07 0.20 -0.02 -0.04 6.97 7.17 1n8iA1 HIS 650 HE1 -0.03 0.15 -0.15 -0.04 7.75 7.68 1n8iA1 GLY 651 H 0.03 0.37 -0.28 -0.55 8.43 8.00 1n8iA1 GLY 651 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1n8iA1 GLY 651 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 1n8iA1 VAL 652 H 0.04 0.34 -0.23 -0.55 8.24 7.83 1n8iA1 VAL 652 HA -0.08 0.04 0.40 -0.75 4.13 3.74 1n8iA1 VAL 652 HB -0.16 -0.03 0.09 -0.04 2.12 1.98 1n8iA1 VAL 652 HG13 -0.99 -0.04 -0.05 -0.04 0.97 -0.15 1n8iA1 VAL 652 HG23 -0.24 0.02 0.03 -0.04 0.95 0.72 1n8iA1 ILE 653 H 0.07 0.39 -0.15 -0.55 8.25 8.00 1n8iA1 ILE 653 HA 0.04 0.13 0.71 -0.75 4.18 4.30 1n8iA1 ILE 653 HB 0.09 -0.11 0.03 -0.04 1.89 1.86 1n8iA1 ILE 653 HG12 0.21 -0.00 -0.41 -0.04 1.49 1.24 1n8iA1 ILE 653 HG13 0.10 0.04 -0.42 -0.04 1.21 0.88 1n8iA1 ILE 653 HG23 0.21 -0.01 -0.27 -0.04 0.93 0.82 1n8iA1 ILE 653 HD13 0.15 0.01 -0.11 -0.04 0.88 0.89 1n8iA1 THR 654 H 0.03 0.03 0.14 -0.55 8.28 7.93 1n8iA1 THR 654 HA 0.02 0.38 0.85 -0.75 4.39 4.89 1n8iA1 THR 654 HB 0.01 0.00 0.20 -0.04 4.32 4.49 1n8iA1 THR 654 HG23 0.01 0.07 -0.02 -0.04 1.22 1.23 1n8iA1 SER 655 H 0.01 0.27 0.19 -0.55 8.46 8.39 1n8iA1 SER 655 HA 0.01 0.14 0.47 -0.75 4.49 4.36 1n8iA1 SER 655 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1n8iA1 SER 655 HB3 0.01 0.13 0.13 -0.04 3.93 4.15 1n8iA1 ALA 656 H 0.01 0.07 -0.19 -0.55 8.40 7.75 1n8iA1 ALA 656 HA 0.01 0.14 0.48 -0.75 4.34 4.20 1n8iA1 ALA 656 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1n8iA1 ASP 657 H 0.02 0.05 -0.27 -0.55 8.40 7.65 1n8iA1 ASP 657 HA 0.01 0.07 0.36 -0.75 4.63 4.32 1n8iA1 ASP 657 HB2 0.03 0.19 0.14 -0.04 2.71 3.04 1n8iA1 ASP 657 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 1n8iA1 VAL 658 H 0.01 0.37 -0.25 -0.55 8.24 7.81 1n8iA1 VAL 658 HA -0.02 0.04 0.37 -0.75 4.13 3.77 1n8iA1 VAL 658 HB -0.01 0.09 0.13 -0.04 2.12 2.29 1n8iA1 VAL 658 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 1n8iA1 VAL 658 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 1n8iA1 ARG 659 H -0.00 0.52 -0.12 -0.55 8.46 8.31 1n8iA1 ARG 659 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1n8iA1 ARG 659 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1n8iA1 ARG 659 HB3 -0.00 0.05 0.16 -0.04 1.80 1.97 1n8iA1 ARG 659 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1n8iA1 ARG 659 HG3 -0.03 -0.02 -0.20 -0.04 1.67 1.38 1n8iA1 ARG 659 HD2 0.07 -0.04 0.07 -0.04 3.22 3.27 1n8iA1 ARG 659 HD3 0.06 0.03 0.01 -0.04 3.22 3.27 1n8iA1 ALA 660 H -0.01 0.66 -0.18 -0.55 8.40 8.33 1n8iA1 ALA 660 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1n8iA1 ALA 660 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1n8iA1 SER 661 H -0.02 0.52 -0.23 -0.55 8.46 8.19 1n8iA1 SER 661 HA -0.01 0.02 0.48 -0.75 4.49 4.22 1n8iA1 SER 661 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 1n8iA1 SER 661 HB3 -0.03 0.10 0.13 -0.04 3.93 4.09 1n8iA1 LEU 662 H -0.04 0.65 -0.02 -0.55 8.37 8.42 1n8iA1 LEU 662 HA -0.03 -0.01 0.38 -0.75 4.35 3.93 1n8iA1 LEU 662 HB2 -0.01 0.14 0.16 -0.04 1.64 1.89 1n8iA1 LEU 662 HB3 -0.17 -0.05 -0.01 -0.04 1.64 1.37 1n8iA1 LEU 662 HG -0.09 0.13 0.04 -0.04 1.64 1.69 1n8iA1 LEU 662 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.56 1n8iA1 LEU 662 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1n8iA1 GLU 663 H -0.07 0.60 -0.17 -0.55 8.60 8.41 1n8iA1 GLU 663 HA -0.49 0.01 0.50 -0.75 4.29 3.57 1n8iA1 GLU 663 HB2 -0.20 0.09 0.11 -0.04 2.09 2.04 1n8iA1 GLU 663 HB3 -0.37 -0.02 0.06 -0.04 1.99 1.62 1n8iA1 GLU 663 HG2 -2.09 -0.06 0.02 -0.04 2.34 0.18 1n8iA1 GLU 663 HG3 -0.35 0.06 0.03 -0.04 2.34 2.03 1n8iA1 ARG 664 H -0.02 0.31 -0.39 -0.55 8.46 7.80 1n8iA1 ARG 664 HA 0.03 0.07 0.62 -0.75 4.34 4.30 1n8iA1 ARG 664 HB2 -0.00 0.27 0.21 -0.04 1.90 2.34 1n8iA1 ARG 664 HB3 0.00 -0.02 0.14 -0.04 1.80 1.88 1n8iA1 ARG 664 HG2 0.02 -0.02 0.08 -0.04 1.67 1.71 1n8iA1 ARG 664 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 1n8iA1 ARG 664 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1n8iA1 ARG 664 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1n8iA1 MET 665 H 0.02 0.70 0.07 -0.55 8.47 8.72 1n8iA1 MET 665 HA 0.04 0.07 0.59 -0.75 4.52 4.47 1n8iA1 MET 665 HB2 0.02 0.05 -0.03 -0.04 2.15 2.15 1n8iA1 MET 665 HB3 0.02 -0.07 0.03 -0.04 2.03 1.97 1n8iA1 MET 665 HG2 -0.01 0.27 0.12 -0.04 2.63 2.97 1n8iA1 MET 665 HG3 -0.02 0.03 0.06 -0.04 2.56 2.59 1n8iA1 MET 665 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 1n8iA1 ALA 666 H 0.13 0.51 -0.14 -0.55 8.40 8.35 1n8iA1 ALA 666 HA 0.20 -0.03 0.34 -0.75 4.34 4.10 1n8iA1 ALA 666 HB3 0.43 0.03 0.06 -0.04 1.41 1.89 1n8iA1 PRO 667 HA 0.12 -0.02 0.45 -0.51 4.44 4.49 1n8iA1 PRO 667 HB2 0.09 0.09 -0.01 -0.04 2.28 2.41 1n8iA1 PRO 667 HB3 0.09 0.01 0.05 -0.04 2.02 2.12 1n8iA1 PRO 667 HG2 0.16 0.12 0.09 -0.04 2.03 2.36 1n8iA1 PRO 667 HG3 0.22 -0.08 0.05 -0.04 2.03 2.17 1n8iA1 PRO 667 HD2 0.13 0.31 -0.47 -0.04 3.68 3.60 1n8iA1 PRO 667 HD3 0.28 0.10 -0.04 -0.04 3.65 3.95 1n8iA1 LEU 668 H 0.08 0.33 -0.34 -0.55 8.37 7.89 1n8iA1 LEU 668 HA 0.04 0.05 0.47 -0.75 4.35 4.15 1n8iA1 LEU 668 HB2 0.04 0.17 0.17 -0.04 1.64 1.98 1n8iA1 LEU 668 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 1n8iA1 LEU 668 HG 0.04 0.11 0.10 -0.04 1.64 1.84 1n8iA1 LEU 668 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1n8iA1 LEU 668 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1n8iA1 VAL 669 H 0.08 0.47 -0.09 -0.55 8.24 8.16 1n8iA1 VAL 669 HA 0.02 0.04 0.38 -0.75 4.13 3.82 1n8iA1 VAL 669 HB 0.14 0.11 0.09 -0.04 2.12 2.42 1n8iA1 VAL 669 HG13 0.11 0.01 -0.22 -0.04 0.97 0.83 1n8iA1 VAL 669 HG23 0.06 0.00 -0.04 -0.04 0.95 0.93 1n8iA1 ASP 670 H 0.14 0.40 -0.20 -0.55 8.40 8.19 1n8iA1 ASP 670 HA 0.39 0.03 0.36 -0.75 4.63 4.66 1n8iA1 ASP 670 HB2 0.13 0.15 0.15 -0.04 2.71 3.10 1n8iA1 ASP 670 HB3 0.22 0.04 0.01 -0.04 2.70 2.92 1n8iA1 ARG 671 H 0.05 0.36 -0.34 -0.55 8.46 7.98 1n8iA1 ARG 671 HA 0.02 0.02 0.41 -0.75 4.34 4.03 1n8iA1 ARG 671 HB2 0.03 0.05 0.17 -0.04 1.90 2.11 1n8iA1 ARG 671 HB3 0.01 0.17 0.22 -0.04 1.80 2.17 1n8iA1 ARG 671 HG2 0.00 0.01 -0.14 -0.04 1.67 1.50 1n8iA1 ARG 671 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1n8iA1 ARG 671 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1n8iA1 ARG 671 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1n8iA1 GLN 672 H -0.03 0.53 -0.01 -0.55 8.47 8.43 1n8iA1 GLN 672 HA -0.04 -0.02 0.36 -0.75 4.36 3.92 1n8iA1 GLN 672 HB2 -0.05 0.08 0.08 -0.04 2.15 2.21 1n8iA1 GLN 672 HB3 -0.03 -0.05 0.10 -0.04 2.02 1.99 1n8iA1 GLN 672 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.32 1n8iA1 GLN 672 HG3 -0.00 0.34 0.10 -0.04 2.39 2.78 1n8iA1 GLN 672 HE21 0.01 0.05 -0.03 -0.04 6.97 6.95 1n8iA1 GLN 672 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1n8iA1 ASN 673 H -0.24 0.26 -0.86 -0.55 8.53 7.15 1n8iA1 ASN 673 HA -0.22 0.16 0.73 -0.75 4.76 4.67 1n8iA1 ASN 673 HB2 -1.58 0.07 0.05 -0.04 2.88 1.38 1n8iA1 ASN 673 HB3 -0.94 -0.07 0.06 -0.04 2.79 1.80 1n8iA1 ASN 673 HD21 -0.13 -0.09 -0.07 -0.04 7.03 6.69 1n8iA1 ASN 673 HD22 -0.27 0.47 -0.02 -0.04 7.74 7.88 1n8iA1 ALA 678 HA 0.05 -0.03 0.14 -0.75 4.34 3.76 1n8iA1 ALA 678 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 1n8iA1 TYR 679 H 0.17 0.21 -0.89 -0.55 8.29 7.23 1n8iA1 TYR 679 HA 0.01 0.04 0.57 -0.75 4.56 4.42 1n8iA1 TYR 679 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 1n8iA1 TYR 679 HB3 0.01 0.05 -0.21 -0.04 2.98 2.79 1n8iA1 TYR 679 HD2 0.01 0.02 -0.11 -0.04 7.15 7.02 1n8iA1 TYR 679 HE2 0.02 -0.12 -0.07 -0.04 6.85 6.64 1n8iA1 ARG 680 H -0.56 0.12 0.05 -0.55 8.46 7.53 1n8iA1 ARG 680 HA -0.16 0.23 0.83 -0.75 4.34 4.49 1n8iA1 ARG 680 HB2 -0.14 -0.12 0.15 -0.04 1.90 1.75 1n8iA1 ARG 680 HB3 -0.06 0.03 0.01 -0.04 1.80 1.73 1n8iA1 ARG 680 HG2 0.01 0.06 -0.16 -0.04 1.67 1.54 1n8iA1 ARG 680 HG3 0.01 0.10 -0.16 -0.04 1.67 1.57 1n8iA1 ARG 680 HD2 0.31 0.07 -0.01 -0.04 3.22 3.55 1n8iA1 ARG 680 HD3 0.36 -0.10 0.03 -0.04 3.22 3.47 1n8iA1 PRO 681 HA -0.09 -0.07 0.38 -0.51 4.44 4.15 1n8iA1 PRO 681 HB2 -0.05 0.09 0.02 -0.04 2.28 2.29 1n8iA1 PRO 681 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 1n8iA1 PRO 681 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 1n8iA1 PRO 681 HG3 0.12 0.07 0.00 -0.04 2.03 2.18 1n8iA1 PRO 681 HD2 -0.07 0.07 0.15 -0.04 3.68 3.79 1n8iA1 PRO 681 HD3 -0.08 0.40 0.09 -0.04 3.65 4.02 1n8iA1 MET 682 H 0.05 0.04 0.15 -0.55 8.47 8.17 1n8iA1 MET 682 HA -0.02 0.14 0.61 -0.75 4.52 4.49 1n8iA1 MET 682 HB2 0.22 -0.01 0.06 -0.04 2.15 2.38 1n8iA1 MET 682 HB3 0.28 -0.06 -0.01 -0.04 2.03 2.20 1n8iA1 MET 682 HG2 0.15 -0.11 0.01 -0.04 2.63 2.64 1n8iA1 MET 682 HG3 0.09 0.13 -0.00 -0.04 2.56 2.73 1n8iA1 MET 682 HE3 0.24 0.04 -0.05 -0.04 2.10 2.29 1n8iA1 ALA 683 H -0.03 0.01 -0.04 -0.55 8.40 7.80 1n8iA1 ALA 683 HA -1.03 0.08 0.39 -0.75 4.34 3.03 1n8iA1 ALA 683 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 1n8iA1 PRO 684 HA -0.62 0.03 0.38 -0.51 4.44 3.72 1n8iA1 PRO 684 HB2 -0.18 0.03 -0.04 -0.04 2.28 2.05 1n8iA1 PRO 684 HB3 -0.15 0.03 0.07 -0.04 2.02 1.94 1n8iA1 PRO 684 HG2 -0.10 0.05 0.05 -0.04 2.03 1.99 1n8iA1 PRO 684 HG3 -0.10 0.04 -0.02 -0.04 2.03 1.91 1n8iA1 PRO 684 HD2 -0.17 0.00 0.20 -0.04 3.68 3.68 1n8iA1 PRO 684 HD3 -0.12 0.26 0.43 -0.04 3.65 4.18 1n8iA1 ASN 685 H -0.31 0.27 -0.11 -0.55 8.53 7.83 1n8iA1 ASN 685 HA -0.26 0.07 0.68 -0.75 4.76 4.50 1n8iA1 ASN 685 HB2 -0.14 0.10 0.13 -0.04 2.88 2.92 1n8iA1 ASN 685 HB3 -0.10 -0.05 0.07 -0.04 2.79 2.66 1n8iA1 ASN 685 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 1n8iA1 ASN 685 HD22 -0.10 0.06 0.00 -0.04 7.74 7.67 1n8iA1 PHE 686 H -0.71 0.36 0.10 -0.55 8.34 7.54 1n8iA1 PHE 686 HA -0.42 0.27 0.36 -0.75 4.62 4.07 1n8iA1 PHE 686 HB2 -0.82 -0.03 0.03 -0.04 3.15 2.29 1n8iA1 PHE 686 HB3 -2.94 -0.04 -0.01 -0.04 3.06 0.03 1n8iA1 PHE 686 HD2 -0.38 -0.08 -0.02 -0.04 7.28 6.75 1n8iA1 PHE 686 HE2 -0.06 -0.04 0.04 -0.04 7.38 7.28 1n8iA1 PHE 686 HZ -0.04 0.04 0.10 -0.04 7.32 7.37 1n8iA1 ASP 687 H -0.00 0.10 -0.16 -0.55 8.40 7.80 1n8iA1 ASP 687 HA 0.13 0.12 0.42 -0.75 4.63 4.54 1n8iA1 ASP 687 HB2 0.04 -0.01 0.02 -0.04 2.71 2.71 1n8iA1 ASP 687 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 1n8iA1 ASP 688 H -0.03 0.38 -0.62 -0.55 8.40 7.59 1n8iA1 ASP 688 HA 0.02 0.14 0.72 -0.75 4.63 4.75 1n8iA1 ASP 688 HB2 -0.05 0.22 0.05 -0.04 2.71 2.88 1n8iA1 ASP 688 HB3 -0.02 -0.00 0.06 -0.04 2.70 2.70 1n8iA1 SER 689 H 0.05 0.38 -0.11 -0.55 8.46 8.24 1n8iA1 SER 689 HA 0.07 0.17 0.78 -0.75 4.49 4.76 1n8iA1 SER 689 HB2 0.03 0.23 0.12 -0.04 3.95 4.30 1n8iA1 SER 689 HB3 0.16 0.14 0.30 -0.04 3.93 4.49 1n8iA1 ILE 690 H 0.14 0.30 0.16 -0.55 8.25 8.30 1n8iA1 ILE 690 HA 0.11 0.10 0.35 -0.75 4.18 3.99 1n8iA1 ILE 690 HB 0.26 0.01 0.08 -0.04 1.89 2.20 1n8iA1 ILE 690 HG12 0.10 0.00 -0.02 -0.04 1.49 1.53 1n8iA1 ILE 690 HG13 0.12 0.07 0.07 -0.04 1.21 1.44 1n8iA1 ILE 690 HG23 0.14 0.01 -0.07 -0.04 0.93 0.96 1n8iA1 ILE 690 HD13 0.13 0.01 -0.08 -0.04 0.88 0.89 1n8iA1 ALA 691 H 0.11 0.17 -0.14 -0.55 8.40 7.99 1n8iA1 ALA 691 HA 0.04 0.07 0.35 -0.75 4.34 4.04 1n8iA1 ALA 691 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1n8iA1 PHE 692 H 0.24 0.15 -0.26 -0.55 8.34 7.92 1n8iA1 PHE 692 HA 0.06 0.03 0.39 -0.75 4.62 4.34 1n8iA1 PHE 692 HB2 0.12 -0.03 0.13 -0.04 3.15 3.32 1n8iA1 PHE 692 HB3 0.10 0.35 0.17 -0.04 3.06 3.64 1n8iA1 PHE 692 HD2 0.14 0.04 -0.22 -0.04 7.28 7.20 1n8iA1 PHE 692 HE2 -0.05 0.06 -0.18 -0.04 7.38 7.16 1n8iA1 PHE 692 HZ -0.26 0.00 -0.12 -0.04 7.32 6.90 1n8iA1 LEU 693 H 0.22 0.59 -0.23 -0.55 8.37 8.40 1n8iA1 LEU 693 HA 0.12 -0.01 0.35 -0.75 4.35 4.05 1n8iA1 LEU 693 HB2 0.10 0.12 0.12 -0.04 1.64 1.94 1n8iA1 LEU 693 HB3 0.08 -0.06 -0.03 -0.04 1.64 1.59 1n8iA1 LEU 693 HG 0.20 0.28 -0.03 -0.04 1.64 2.05 1n8iA1 LEU 693 HD13 0.09 0.02 -0.15 -0.04 0.93 0.85 1n8iA1 LEU 693 HD23 0.17 -0.04 -0.03 -0.04 0.89 0.95 1n8iA1 ALA 694 H 0.03 0.49 -0.29 -0.55 8.40 8.09 1n8iA1 ALA 694 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1n8iA1 ALA 694 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 1n8iA1 ALA 695 H -0.10 0.54 -0.19 -0.55 8.40 8.11 1n8iA1 ALA 695 HA -0.10 -0.01 0.32 -0.75 4.34 3.79 1n8iA1 ALA 695 HB3 -0.22 0.04 0.04 -0.04 1.41 1.23 1n8iA1 GLN 696 H -0.27 0.57 -0.18 -0.55 8.47 8.04 1n8iA1 GLN 696 HA -0.17 -0.02 0.41 -0.75 4.36 3.83 1n8iA1 GLN 696 HB2 -0.26 -0.03 0.05 -0.04 2.15 1.87 1n8iA1 GLN 696 HB3 -0.11 0.14 0.12 -0.04 2.02 2.12 1n8iA1 GLN 696 HG2 -0.02 0.04 -0.30 -0.04 2.40 2.09 1n8iA1 GLN 696 HG3 -0.04 -0.09 -0.02 -0.04 2.39 2.20 1n8iA1 GLN 696 HE21 0.10 -0.02 -0.05 -0.04 6.97 6.97 1n8iA1 GLN 696 HE22 0.06 0.06 -0.05 -0.04 7.69 7.71 1n8iA1 GLU 697 H -0.06 0.58 -0.23 -0.55 8.60 8.34 1n8iA1 GLU 697 HA -0.02 -0.01 0.39 -0.75 4.29 3.89 1n8iA1 GLU 697 HB2 -0.01 0.17 0.12 -0.04 2.09 2.33 1n8iA1 GLU 697 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 1n8iA1 GLU 697 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.11 1n8iA1 GLU 697 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1n8iA1 LEU 698 H -0.07 0.69 -0.14 -0.55 8.37 8.31 1n8iA1 LEU 698 HA -0.05 -0.01 0.27 -0.75 4.35 3.81 1n8iA1 LEU 698 HB2 -0.07 0.17 0.11 -0.04 1.64 1.80 1n8iA1 LEU 698 HB3 -0.06 -0.06 -0.01 -0.04 1.64 1.46 1n8iA1 LEU 698 HG -0.08 0.12 0.01 -0.04 1.64 1.66 1n8iA1 LEU 698 HD13 -0.10 -0.04 -0.11 -0.04 0.93 0.64 1n8iA1 LEU 698 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 1n8iA1 ILE 699 H -0.07 0.31 -0.45 -0.55 8.25 7.49 1n8iA1 ILE 699 HA -0.04 0.15 0.66 -0.75 4.18 4.19 1n8iA1 ILE 699 HB -0.06 0.07 0.15 -0.04 1.89 2.01 1n8iA1 ILE 699 HG12 -0.07 -0.04 -0.01 -0.04 1.49 1.33 1n8iA1 ILE 699 HG13 -0.08 0.12 0.01 -0.04 1.21 1.22 1n8iA1 ILE 699 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1n8iA1 ILE 699 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.66 1n8iA1 LEU 700 H -0.04 0.62 0.13 -0.55 8.37 8.53 1n8iA1 LEU 700 HA -0.01 0.05 0.44 -0.75 4.35 4.08 1n8iA1 LEU 700 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1n8iA1 LEU 700 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.63 1n8iA1 LEU 700 HG -0.03 0.11 0.12 -0.04 1.64 1.81 1n8iA1 LEU 700 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1n8iA1 LEU 700 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1n8iA1 SER 701 H -0.02 0.69 -0.20 -0.55 8.46 8.40 1n8iA1 SER 701 HA 0.00 0.16 0.85 -0.75 4.49 4.75 1n8iA1 SER 701 HB2 -0.01 0.13 -0.04 -0.04 3.95 4.00 1n8iA1 SER 701 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 1n8iA1 GLY 702 H -0.01 0.30 -0.56 -0.55 8.43 7.62 1n8iA1 GLY 702 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1n8iA1 GLY 702 HA3 0.00 0.17 0.31 -0.51 4.01 3.98 1n8iA1 ALA 703 H 0.03 0.17 -0.26 -0.55 8.40 7.79 1n8iA1 ALA 703 HA 0.10 0.08 0.38 -0.75 4.34 4.15 1n8iA1 ALA 703 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1n8iA1 GLN 704 H 0.04 0.24 -0.44 -0.55 8.47 7.76 1n8iA1 GLN 704 HA 0.07 0.15 0.65 -0.75 4.36 4.48 1n8iA1 GLN 704 HB2 0.02 0.06 0.02 -0.04 2.15 2.21 1n8iA1 GLN 704 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 1n8iA1 GLN 704 HG2 0.02 0.01 -0.13 -0.04 2.40 2.27 1n8iA1 GLN 704 HG3 0.02 0.00 0.00 -0.04 2.39 2.37 1n8iA1 GLN 704 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1n8iA1 GLN 704 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1n8iA1 GLN 705 H 0.03 0.34 -0.26 -0.55 8.47 8.04 1n8iA1 GLN 705 HA -0.00 0.05 0.49 -0.75 4.36 4.14 1n8iA1 GLN 705 HB2 -0.08 -0.01 -0.02 -0.04 2.15 2.00 1n8iA1 GLN 705 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.01 1n8iA1 GLN 705 HG2 -0.01 0.18 -0.07 -0.04 2.40 2.46 1n8iA1 GLN 705 HG3 -0.03 -0.04 -0.09 -0.04 2.39 2.19 1n8iA1 GLN 705 HE21 0.00 -0.07 -0.13 -0.04 6.97 6.73 1n8iA1 GLN 705 HE22 0.00 0.36 -0.11 -0.04 7.69 7.91 1n8iA1 PRO 706 HA -0.05 0.10 0.46 -0.51 4.44 4.44 1n8iA1 PRO 706 HB2 0.07 -0.01 0.05 -0.04 2.28 2.35 1n8iA1 PRO 706 HB3 0.03 0.09 0.13 -0.04 2.02 2.22 1n8iA1 PRO 706 HG2 0.13 -0.10 0.15 -0.04 2.03 2.17 1n8iA1 PRO 706 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 1n8iA1 PRO 706 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 1n8iA1 PRO 706 HD3 0.02 0.20 0.22 -0.04 3.65 4.04 1n8iA1 ASN 707 H -0.20 0.25 0.21 -0.55 8.53 8.25 1n8iA1 ASN 707 HA -0.33 0.08 0.31 -0.75 4.76 4.07 1n8iA1 ASN 707 HB2 -0.75 0.08 -0.15 -0.04 2.88 2.01 1n8iA1 ASN 707 HB3 -0.44 -0.05 0.18 -0.04 2.79 2.44 1n8iA1 ASN 707 HD21 -0.17 0.02 -0.08 -0.04 7.03 6.75 1n8iA1 ASN 707 HD22 -0.07 -0.01 -0.24 -0.04 7.74 7.37 1n8iA1 GLY 708 H -0.97 0.58 -0.59 -0.55 8.43 6.90 1n8iA1 GLY 708 HA2 -0.31 0.19 0.19 -0.51 4.01 3.56 1n8iA1 GLY 708 HA3 -0.36 0.02 0.34 -0.51 4.01 3.49 1n8iA1 TYR 709 H -0.26 0.56 -0.43 -0.55 8.29 7.61 1n8iA1 TYR 709 HA -0.06 -0.01 0.50 -0.75 4.56 4.23 1n8iA1 TYR 709 HB2 -0.06 0.12 0.10 -0.04 3.06 3.18 1n8iA1 TYR 709 HB3 -0.04 -0.25 0.02 -0.04 2.98 2.67 1n8iA1 TYR 709 HD2 -0.03 -0.02 0.00 -0.04 7.15 7.06 1n8iA1 TYR 709 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.78 1n8iA1 THR 710 H 0.09 0.06 0.19 -0.55 8.28 8.08 1n8iA1 THR 710 HA -0.04 0.26 0.61 -0.75 4.39 4.47 1n8iA1 THR 710 HB -0.12 -0.02 0.05 -0.04 4.32 4.20 1n8iA1 THR 710 HG23 -0.03 0.04 -0.04 -0.04 1.22 1.15 1n8iA1 GLU 711 H -0.02 0.05 -0.05 -0.55 8.60 8.04 1n8iA1 GLU 711 HA -0.10 0.04 0.36 -0.75 4.29 3.84 1n8iA1 GLU 711 HB2 -0.14 0.04 0.07 -0.04 2.09 2.03 1n8iA1 GLU 711 HB3 -0.43 0.04 -0.02 -0.04 1.99 1.54 1n8iA1 GLU 711 HG2 -0.04 0.05 0.02 -0.04 2.34 2.32 1n8iA1 GLU 711 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1n8iA1 PRO 712 HA -0.03 0.04 0.37 -0.51 4.44 4.31 1n8iA1 PRO 712 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 1n8iA1 PRO 712 HB3 0.00 0.07 0.03 -0.04 2.02 2.09 1n8iA1 PRO 712 HG2 0.03 0.14 0.02 -0.04 2.03 2.18 1n8iA1 PRO 712 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1n8iA1 PRO 712 HD2 0.00 0.31 -0.38 -0.04 3.68 3.58 1n8iA1 PRO 712 HD3 -0.03 -0.04 -0.02 -0.04 3.65 3.51 1n8iA1 ILE 713 H -0.04 0.22 -0.30 -0.55 8.25 7.58 1n8iA1 ILE 713 HA -0.01 0.08 0.46 -0.75 4.18 3.95 1n8iA1 ILE 713 HB -0.07 0.07 0.07 -0.04 1.89 1.92 1n8iA1 ILE 713 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.35 1n8iA1 ILE 713 HG13 -0.02 -0.04 -0.07 -0.04 1.21 1.04 1n8iA1 ILE 713 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.68 1n8iA1 ILE 713 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 1n8iA1 LEU 714 H -0.17 0.58 0.03 -0.55 8.37 8.27 1n8iA1 LEU 714 HA -0.28 0.02 0.35 -0.75 4.35 3.68 1n8iA1 LEU 714 HB2 -0.49 -0.01 0.08 -0.04 1.64 1.17 1n8iA1 LEU 714 HB3 -1.93 -0.01 -0.10 -0.04 1.64 -0.45 1n8iA1 LEU 714 HG -0.40 0.10 0.00 -0.04 1.64 1.30 1n8iA1 LEU 714 HD13 -0.95 -0.03 -0.14 -0.04 0.93 -0.23 1n8iA1 LEU 714 HD23 -0.70 -0.00 -0.06 -0.04 0.89 0.09 1n8iA1 HIS 715 H 0.16 0.81 -0.06 -0.55 8.41 8.78 1n8iA1 HIS 715 HA 0.29 -0.00 0.43 -0.75 4.63 4.59 1n8iA1 HIS 715 HB2 0.07 0.14 0.09 -0.04 3.26 3.52 1n8iA1 HIS 715 HB3 0.11 -0.01 0.02 -0.04 3.20 3.28 1n8iA1 HIS 715 HD2 0.13 -0.06 -0.02 -0.04 6.97 6.97 1n8iA1 HIS 715 HE1 0.15 0.06 0.07 -0.04 7.75 7.99 1n8iA1 ARG 716 H 0.11 0.45 -0.17 -0.55 8.46 8.29 1n8iA1 ARG 716 HA 0.10 0.01 0.44 -0.75 4.34 4.13 1n8iA1 ARG 716 HB2 0.06 0.06 0.17 -0.04 1.90 2.15 1n8iA1 ARG 716 HB3 0.05 0.09 0.20 -0.04 1.80 2.10 1n8iA1 ARG 716 HG2 0.05 -0.01 -0.17 -0.04 1.67 1.49 1n8iA1 ARG 716 HG3 0.05 -0.05 0.05 -0.04 1.67 1.68 1n8iA1 ARG 716 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1n8iA1 ARG 716 HD3 0.03 -0.01 0.00 -0.04 3.22 3.21 1n8iA1 ARG 717 H 0.06 0.67 -0.06 -0.55 8.46 8.57 1n8iA1 ARG 717 HA 0.09 0.03 0.44 -0.75 4.34 4.14 1n8iA1 ARG 717 HB2 0.03 0.08 0.10 -0.04 1.90 2.07 1n8iA1 ARG 717 HB3 0.07 -0.05 -0.05 -0.04 1.80 1.74 1n8iA1 ARG 717 HG2 0.02 0.10 0.05 -0.04 1.67 1.80 1n8iA1 ARG 717 HG3 0.01 -0.10 -0.00 -0.04 1.67 1.54 1n8iA1 ARG 717 HD2 0.06 0.04 -0.00 -0.04 3.22 3.28 1n8iA1 ARG 717 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.18 1n8iA1 ARG 718 H 0.19 0.60 -0.14 -0.55 8.46 8.55 1n8iA1 ARG 718 HA 0.18 0.13 0.52 -0.75 4.34 4.42 1n8iA1 ARG 718 HB2 0.55 0.01 0.05 -0.04 1.90 2.47 1n8iA1 ARG 718 HB3 0.31 0.02 0.15 -0.04 1.80 2.24 1n8iA1 ARG 718 HG2 -0.07 -0.10 -0.08 -0.04 1.67 1.38 1n8iA1 ARG 718 HG3 0.05 -0.09 -0.21 -0.04 1.67 1.38 1n8iA1 ARG 718 HD2 0.08 0.02 0.18 -0.04 3.22 3.45 1n8iA1 ARG 718 HD3 -0.02 0.16 0.17 -0.04 3.22 3.49 1n8iA1 ARG 719 H 0.14 0.60 -0.11 -0.55 8.46 8.54 1n8iA1 ARG 719 HA 0.08 -0.02 0.44 -0.75 4.34 4.09 1n8iA1 ARG 719 HB2 0.09 0.13 0.15 -0.04 1.90 2.23 1n8iA1 ARG 719 HB3 0.07 -0.07 0.06 -0.04 1.80 1.81 1n8iA1 ARG 719 HG2 0.06 -0.13 0.03 -0.04 1.67 1.59 1n8iA1 ARG 719 HG3 0.11 0.35 0.18 -0.04 1.67 2.27 1n8iA1 ARG 719 HD2 0.12 -0.01 0.07 -0.04 3.22 3.36 1n8iA1 ARG 719 HD3 0.10 0.00 -0.02 -0.04 3.22 3.26 1n8iA1 GLU 720 H 0.11 0.48 -0.22 -0.55 8.60 8.42 1n8iA1 GLU 720 HA 0.05 -0.00 0.43 -0.75 4.29 4.02 1n8iA1 GLU 720 HB2 0.07 0.10 0.15 -0.04 2.09 2.37 1n8iA1 GLU 720 HB3 0.11 0.13 0.18 -0.04 1.99 2.37 1n8iA1 GLU 720 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1n8iA1 GLU 720 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1n8iA1 PHE 721 H 0.24 0.57 -0.15 -0.55 8.34 8.44 1n8iA1 PHE 721 HA 0.02 -0.04 0.43 -0.75 4.62 4.28 1n8iA1 PHE 721 HB2 0.04 -0.09 0.11 -0.04 3.15 3.16 1n8iA1 PHE 721 HB3 0.03 0.22 0.24 -0.04 3.06 3.52 1n8iA1 PHE 721 HD2 0.01 -0.09 -0.07 -0.04 7.28 7.08 1n8iA1 PHE 721 HE2 -0.02 -0.00 0.05 -0.04 7.38 7.36 1n8iA1 PHE 721 HZ -0.02 0.04 0.07 -0.04 7.32 7.37 1n8iA1 LYS 722 H 0.20 0.52 -0.10 -0.55 8.42 8.49 1n8iA1 LYS 722 HA 0.03 0.06 0.39 -0.75 4.32 4.05 1n8iA1 LYS 722 HB2 0.07 0.08 0.18 -0.04 1.87 2.15 1n8iA1 LYS 722 HB3 0.03 -0.07 -0.02 -0.04 1.79 1.69 1n8iA1 LYS 722 HG2 0.11 0.03 0.03 -0.04 1.46 1.58 1n8iA1 LYS 722 HG3 0.14 0.18 0.05 -0.04 1.46 1.79 1n8iA1 LYS 722 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 1n8iA1 LYS 722 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.61 1n8iA1 LYS 722 HE2 0.00 0.09 -0.03 -0.04 2.99 3.01 1n8iA1 LYS 722 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1n8iA1 ALA 723 H 0.02 0.51 -0.26 -0.55 8.40 8.12 1n8iA1 ALA 723 HA -0.02 -0.01 0.43 -0.75 4.34 3.99 1n8iA1 ALA 723 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1n8iA1 ARG 724 H -0.08 0.65 0.02 -0.55 8.46 8.50 1n8iA1 ARG 724 HA -0.08 -0.05 0.42 -0.75 4.34 3.87 1n8iA1 ARG 724 HB2 -0.24 0.12 0.20 -0.04 1.90 1.94 1n8iA1 ARG 724 HB3 -0.13 -0.04 0.05 -0.04 1.80 1.64 1n8iA1 ARG 724 HG2 -0.03 0.24 0.12 -0.04 1.67 1.96 1n8iA1 ARG 724 HG3 -0.03 -0.07 0.02 -0.04 1.67 1.54 1n8iA1 ARG 724 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1n8iA1 ARG 724 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.18 1n8iA1 ALA 725 H -0.33 0.68 -0.12 -0.55 8.40 8.09 1n8iA1 ALA 725 HA -0.22 0.01 0.42 -0.75 4.34 3.79 1n8iA1 ALA 725 HB3 -0.35 -0.01 0.10 -0.04 1.41 1.11 1n8iA1 ALA 726 H -0.10 0.31 -0.50 -0.55 8.40 7.57 1n8iA1 ALA 726 HA -0.05 0.04 0.60 -0.75 4.34 4.17 1n8iA1 ALA 726 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 1n8iA1 GLU 727 H -0.06 0.32 -0.21 -0.55 8.60 8.10 1n8iA1 GLU 727 HA -0.03 0.16 0.72 -0.75 4.29 4.39 1n8iA1 GLU 727 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.02 1n8iA1 GLU 727 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.86 1n8iA1 GLU 727 HG2 -0.05 0.32 0.12 -0.04 2.34 2.70 1n8iA1 GLU 727 HG3 -0.05 0.05 0.13 -0.04 2.34 2.43