============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 -6.424 25.139 124.717 -99.200 -91.000 HIS 14 0.900 -12.746 30.827 123.409 -99.200 -91.000 HIS 21 0.900 -1.698 28.122 125.535 -99.200 -91.000 HIS 26 0.900 3.700 33.256 125.720 -99.200 -91.000 HIS 33 0.900 0.921 33.377 134.490 -99.200 -91.000 HIS 35 0.900 -7.474 35.915 128.323 -99.200 -91.000 HIS 40 0.900 -16.145 33.465 128.325 -99.200 -91.000 HIS 66 0.900 8.817 36.587 128.464 -99.200 -91.000 PHE 70 1.000 7.453 46.474 132.542 -99.200 -91.000 PHE 73 1.000 7.714 49.684 125.872 -99.200 -91.000 HIS 78 0.900 15.829 60.460 132.227 -99.200 -91.000 HIS 81 0.900 17.202 67.520 123.799 -99.200 -91.000 PHE 96 1.000 4.788 71.754 110.872 -99.200 -91.000 HIS 103 0.900 -2.925 69.156 109.851 -99.200 -91.000 PHE 105 1.000 0.479 67.000 112.995 -99.200 -91.000 PHE 107 1.000 -4.580 75.551 116.941 -99.200 -91.000 HIS 109 0.900 4.820 67.394 114.460 -99.200 -91.000 HIS 115 0.900 8.450 53.075 120.955 -99.200 -91.000 PHE 117 1.000 7.607 59.619 129.322 -99.200 -91.000 HIS 122 0.900 -3.857 60.584 121.171 -99.200 -91.000 PHE 123 1.000 -5.259 59.539 126.469 -99.200 -91.000 TYR 129 0.840 -7.839 63.550 123.249 -99.200 -91.000 PHE 133 1.000 -8.403 63.603 128.200 -99.200 -91.000 PHE 135 1.000 2.391 64.261 131.439 -99.200 -91.000 TRP 138 1.040 3.673 72.173 134.598 -99.200 -91.000 TRP6 138 1.020 3.924 72.268 132.261 -99.200 -91.000 TRP 152 1.040 -7.051 57.637 131.802 -99.200 -91.000 TRP6 152 1.020 -7.136 59.873 131.086 -99.200 -91.000 PHE 168 1.000 -12.141 71.312 128.744 -99.200 -91.000 HIS 188 0.900 -7.832 50.343 120.694 -99.200 -91.000 TRP 192 1.040 -10.629 49.518 116.271 -99.200 -91.000 TRP6 192 1.020 -11.210 51.787 116.206 -99.200 -91.000 TYR 194 0.840 -9.432 44.467 109.212 -99.200 -91.000 HIS 199 0.900 -18.918 43.461 114.630 -99.200 -91.000 TRP 204 1.040 -14.304 51.944 123.205 -99.200 -91.000 TRP6 204 1.020 -15.516 53.788 124.053 -99.200 -91.000 PHE 213 1.000 -11.050 54.333 121.617 -99.200 -91.000 HIS 219 0.900 -2.316 49.357 130.872 -99.200 -91.000 PHE 224 1.000 -2.019 43.354 123.920 -99.200 -91.000 HIS 227 0.900 7.029 39.897 120.840 -99.200 -91.000 HIS 230 0.900 -4.276 34.031 122.910 -99.200 -91.000 TYR 253 0.840 9.871 43.658 103.374 -99.200 -91.000 HIS 255 0.900 10.596 47.450 98.496 -99.200 -91.000 PHE 270 1.000 -8.596 35.622 116.871 -99.200 -91.000 PHE 277 1.000 -15.076 42.636 117.673 -99.200 -91.000 HIS 296 0.900 7.821 54.825 114.539 -99.200 -91.000 TYR 299 0.840 -1.585 58.779 110.751 -99.200 -91.000 TYR 305 0.840 -12.039 69.328 103.952 -99.200 -91.000 HIS 322 0.900 -5.878 54.295 102.594 -99.200 -91.000 PHE 323 1.000 -1.264 51.841 108.782 -99.200 -91.000 PHE 324 1.000 -2.673 58.104 102.258 -99.200 -91.000 TRP 325 1.040 2.175 48.685 102.445 -99.200 -91.000 TRP6 325 1.020 3.363 48.872 104.490 -99.200 -91.000 PHE 329 1.000 10.569 60.648 94.555 -99.200 -91.000 TYR 331 0.840 0.675 60.805 100.470 -99.200 -91.000 PHE 340 1.000 -8.187 62.089 103.194 -99.200 -91.000 PHE 341 1.000 -8.305 68.651 99.852 -99.200 -91.000 PHE 343 1.000 -2.965 71.572 105.501 -99.200 -91.000 HIS 345 0.900 -0.714 77.471 103.389 -99.200 -91.000 HIS 357 0.900 4.051 59.019 112.209 -99.200 -91.000 PHE 363 1.000 15.092 50.075 106.361 -99.200 -91.000 TRP 364 1.040 8.777 49.643 102.197 -99.200 -91.000 TRP6 364 1.020 6.713 50.590 101.592 -99.200 -91.000 HIS 368 0.900 22.176 50.722 106.267 -99.200 -91.000 HIS 379 0.900 16.250 53.245 115.109 -99.200 -91.000 TYR 391 0.840 18.061 41.645 127.672 -99.200 -91.000 HIS 394 0.900 11.764 43.732 123.566 -99.200 -91.000 HIS 411 0.900 28.496 49.949 108.031 -99.200 -91.000 TRP 414 1.040 32.988 53.819 108.782 -99.200 -91.000 TRP6 414 1.020 30.705 53.907 108.215 -99.200 -91.000 TYR 421 0.840 33.035 63.241 109.288 -99.200 -91.000 TYR 425 0.840 28.781 64.130 103.466 -99.200 -91.000 TYR 429 0.840 22.886 67.078 100.307 -99.200 -91.000 HIS 431 0.900 17.935 71.116 109.448 -99.200 -91.000 TYR 439 0.840 14.440 81.695 100.501 -99.200 -91.000 TRP 440 1.040 13.925 78.322 96.931 -99.200 -91.000 TRP6 440 1.020 13.669 80.098 95.394 -99.200 -91.000 PHE 448 1.000 -0.818 80.824 96.168 -99.200 -91.000 HIS 468 0.900 1.120 75.347 99.110 -99.200 -91.000 TYR 469 0.840 -1.160 66.957 96.705 -99.200 -91.000 HIS 472 0.900 2.512 70.362 102.706 -99.200 -91.000 TYR 474 0.840 7.153 65.091 95.284 -99.200 -91.000 TRP 475 1.040 9.149 71.025 104.006 -99.200 -91.000 TRP6 475 1.020 7.046 71.467 104.950 -99.200 -91.000 TRP 477 1.040 8.255 60.848 102.688 -99.200 -91.000 TRP6 477 1.020 6.197 59.817 102.125 -99.200 -91.000 TRP 478 1.040 11.838 64.038 102.268 -99.200 -91.000 TRP6 478 1.020 12.603 61.810 102.489 -99.200 -91.000 PHE 486 1.000 21.663 56.275 108.594 -99.200 -91.000 HIS 487 0.900 14.982 55.754 109.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d1iB1 ASN 5 HA -0.03 -0.11 0.21 -0.75 4.76 4.07 3d1iB1 ASN 5 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 3d1iB1 ASN 5 HB3 -0.03 0.05 -0.03 -0.04 2.79 2.75 3d1iB1 ASN 5 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 3d1iB1 ASN 5 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 3d1iB1 LEU 6 H -0.06 0.04 0.07 -0.55 8.37 7.88 3d1iB1 LEU 6 HA -0.08 0.04 0.44 -0.75 4.35 4.00 3d1iB1 LEU 6 HB2 -0.15 -0.03 0.04 -0.04 1.64 1.45 3d1iB1 LEU 6 HB3 -0.21 -0.04 -0.12 -0.04 1.64 1.24 3d1iB1 LEU 6 HG -0.11 -0.03 0.03 -0.04 1.64 1.50 3d1iB1 LEU 6 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.39 3d1iB1 LEU 6 HD23 -0.12 0.03 -0.05 -0.04 0.89 0.71 3d1iB1 LYS 7 H -0.07 0.17 0.19 -0.55 8.42 8.15 3d1iB1 LYS 7 HA -0.04 0.20 0.86 -0.75 4.32 4.59 3d1iB1 LYS 7 HB2 -0.03 -0.08 0.10 -0.04 1.87 1.81 3d1iB1 LYS 7 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 3d1iB1 LYS 7 HG2 -0.03 0.10 -0.07 -0.04 1.46 1.42 3d1iB1 LYS 7 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.33 3d1iB1 LYS 7 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 3d1iB1 LYS 7 HD3 -0.03 0.22 -0.41 -0.04 1.68 1.41 3d1iB1 LYS 7 HE2 -0.02 0.23 -0.08 -0.04 2.99 3.07 3d1iB1 LYS 7 HE3 -0.02 -0.09 -0.04 -0.04 2.99 2.80 3d1iB1 PRO 8 HA -0.05 -0.07 0.20 -0.51 4.44 4.01 3d1iB1 PRO 8 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 3d1iB1 PRO 8 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3d1iB1 PRO 8 HG2 -0.02 0.01 0.05 -0.04 2.03 2.04 3d1iB1 PRO 8 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 3d1iB1 PRO 8 HD2 -0.02 0.10 0.19 -0.04 3.68 3.90 3d1iB1 PRO 8 HD3 -0.03 0.19 0.16 -0.04 3.65 3.94 3d1iB1 VAL 9 H -0.04 -0.03 0.22 -0.55 8.24 7.84 3d1iB1 VAL 9 HA -0.03 0.25 0.88 -0.75 4.13 4.47 3d1iB1 VAL 9 HB -0.04 -0.00 0.09 -0.04 2.12 2.13 3d1iB1 VAL 9 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 3d1iB1 VAL 9 HG23 -0.05 -0.05 -0.15 -0.04 0.95 0.66 3d1iB1 ASP 10 H -0.05 0.21 0.11 -0.55 8.40 8.12 3d1iB1 ASP 10 HA -0.06 0.15 0.70 -0.75 4.63 4.67 3d1iB1 ASP 10 HB2 -0.03 0.12 0.10 -0.04 2.71 2.86 3d1iB1 ASP 10 HB3 -0.05 0.03 0.22 -0.04 2.70 2.87 3d1iB1 ALA 11 H -0.14 0.34 0.22 -0.55 8.40 8.27 3d1iB1 ALA 11 HA -0.40 0.03 0.30 -0.75 4.34 3.52 3d1iB1 ALA 11 HB3 -0.55 0.04 0.08 -0.04 1.41 0.94 3d1iB1 MET 12 H -0.14 0.10 -0.25 -0.55 8.47 7.63 3d1iB1 MET 12 HA 0.05 0.10 0.34 -0.75 4.52 4.26 3d1iB1 MET 12 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 3d1iB1 MET 12 HB3 0.05 0.07 0.00 -0.04 2.03 2.11 3d1iB1 MET 12 HG2 0.01 -0.08 0.05 -0.04 2.63 2.57 3d1iB1 MET 12 HG3 0.05 0.06 0.01 -0.04 2.56 2.64 3d1iB1 MET 12 HE3 0.19 0.01 -0.00 -0.04 2.10 2.25 3d1iB1 GLN 13 H -0.09 0.17 -0.31 -0.55 8.47 7.70 3d1iB1 GLN 13 HA -0.03 0.09 0.42 -0.75 4.36 4.09 3d1iB1 GLN 13 HB2 -0.05 -0.07 0.11 -0.04 2.15 2.10 3d1iB1 GLN 13 HB3 -0.07 0.10 0.10 -0.04 2.02 2.12 3d1iB1 GLN 13 HG2 -0.05 0.04 -0.10 -0.04 2.40 2.25 3d1iB1 GLN 13 HG3 -0.04 0.01 0.04 -0.04 2.39 2.36 3d1iB1 GLN 13 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.92 3d1iB1 GLN 13 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 3d1iB1 CYS 14 H -0.17 0.18 -0.18 -0.55 8.50 7.78 3d1iB1 CYS 14 HA 0.03 0.08 0.46 -0.75 4.58 4.40 3d1iB1 CYS 14 HB2 -0.33 0.12 0.08 -0.04 2.97 2.81 3d1iB1 CYS 14 HB3 0.03 -0.02 -0.00 -0.04 2.97 2.94 3d1iB1 PHE 15 H -0.13 0.52 -0.17 -0.55 8.34 8.01 3d1iB1 PHE 15 HA 0.05 -0.01 0.20 -0.75 4.62 4.11 3d1iB1 PHE 15 HB2 0.01 0.09 0.09 -0.04 3.15 3.30 3d1iB1 PHE 15 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.01 3d1iB1 PHE 15 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 3d1iB1 PHE 15 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 3d1iB1 PHE 15 HZ -0.12 0.08 -0.08 -0.04 7.32 7.16 3d1iB1 ASP 16 H 0.08 0.36 -0.51 -0.55 8.40 7.78 3d1iB1 ASP 16 HA 0.05 -0.01 0.33 -0.75 4.63 4.25 3d1iB1 ASP 16 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 3d1iB1 ASP 16 HB3 -0.01 0.14 0.06 -0.04 2.70 2.84 3d1iB1 CYS 17 H -0.03 0.43 -0.27 -0.55 8.50 8.08 3d1iB1 CYS 17 HA -0.09 0.13 0.89 -0.75 4.58 4.75 3d1iB1 CYS 17 HB2 -0.37 0.07 -0.03 -0.04 2.97 2.60 3d1iB1 CYS 17 HB3 -0.32 0.02 0.09 -0.04 2.97 2.71 3d1iB1 HIS 18 H 0.12 0.28 -0.25 -0.55 8.41 8.02 3d1iB1 HIS 18 HA 0.06 0.17 0.93 -0.75 4.63 5.03 3d1iB1 HIS 18 HB2 0.12 0.09 -0.05 -0.04 3.26 3.39 3d1iB1 HIS 18 HB3 0.07 -0.18 0.10 -0.04 3.20 3.14 3d1iB1 HIS 18 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 3d1iB1 HIS 18 HE1 0.06 0.02 -0.03 -0.04 7.75 7.75 3d1iB1 THR 19 H 0.06 0.30 -0.17 -0.55 8.28 7.92 3d1iB1 THR 19 HA 0.01 0.12 0.35 -0.75 4.39 4.12 3d1iB1 THR 19 HB 0.01 -0.02 0.07 -0.04 4.32 4.35 3d1iB1 THR 19 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.06 3d1iB1 GLN 20 H 0.07 0.14 -0.10 -0.55 8.47 8.03 3d1iB1 GLN 20 HA 0.01 0.11 0.41 -0.75 4.36 4.13 3d1iB1 GLN 20 HB2 0.16 -0.03 0.07 -0.04 2.15 2.30 3d1iB1 GLN 20 HB3 0.09 0.03 -0.07 -0.04 2.02 2.02 3d1iB1 GLN 20 HG2 -0.09 0.04 0.03 -0.04 2.40 2.33 3d1iB1 GLN 20 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 3d1iB1 GLN 20 HE21 -0.37 -0.07 -0.00 -0.04 6.97 6.49 3d1iB1 GLN 20 HE22 -0.60 0.56 0.10 -0.04 7.69 7.71 3d1iB1 ILE 21 H 0.11 0.11 -0.30 -0.55 8.25 7.62 3d1iB1 ILE 21 HA 0.02 0.02 0.36 -0.75 4.18 3.82 3d1iB1 ILE 21 HB 0.09 0.14 0.08 -0.04 1.89 2.15 3d1iB1 ILE 21 HG12 -0.00 -0.05 0.00 -0.04 1.49 1.41 3d1iB1 ILE 21 HG13 -0.36 0.05 -0.02 -0.04 1.21 0.84 3d1iB1 ILE 21 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.63 3d1iB1 ILE 21 HD13 -0.33 -0.01 -0.09 -0.04 0.88 0.41 3d1iB1 GLU 22 H -0.05 0.61 -0.09 -0.55 8.60 8.52 3d1iB1 GLU 22 HA -1.27 -0.02 0.34 -0.75 4.29 2.57 3d1iB1 GLU 22 HB2 -0.53 0.00 0.09 -0.04 2.09 1.62 3d1iB1 GLU 22 HB3 -0.25 0.14 0.14 -0.04 1.99 1.98 3d1iB1 GLU 22 HG2 -0.38 0.02 -0.23 -0.04 2.34 1.70 3d1iB1 GLU 22 HG3 -1.30 -0.06 0.00 -0.04 2.34 0.95 3d1iB1 ASP 23 H -0.09 0.58 -0.19 -0.55 8.40 8.15 3d1iB1 ASP 23 HA -0.07 0.02 0.38 -0.75 4.63 4.20 3d1iB1 ASP 23 HB2 -0.02 0.10 0.12 -0.04 2.71 2.87 3d1iB1 ASP 23 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.60 3d1iB1 MET 24 H 0.02 0.34 -0.34 -0.55 8.47 7.94 3d1iB1 MET 24 HA 0.05 0.08 0.51 -0.75 4.52 4.40 3d1iB1 MET 24 HB2 0.14 0.06 0.12 -0.04 2.15 2.43 3d1iB1 MET 24 HB3 0.16 -0.18 -0.08 -0.04 2.03 1.88 3d1iB1 MET 24 HG2 0.08 -0.00 -0.04 -0.04 2.63 2.62 3d1iB1 MET 24 HG3 0.07 0.16 -0.02 -0.04 2.56 2.73 3d1iB1 MET 24 HE3 0.15 -0.02 -0.06 -0.04 2.10 2.13 3d1iB1 HIS 25 H 0.15 0.79 0.04 -0.55 8.41 8.85 3d1iB1 HIS 25 HA 0.16 0.26 0.09 -0.75 4.63 4.38 3d1iB1 HIS 25 HB2 0.22 -0.12 0.03 -0.04 3.26 3.35 3d1iB1 HIS 25 HB3 0.16 -0.02 0.04 -0.04 3.20 3.34 3d1iB1 HIS 25 HD2 0.29 -0.09 0.03 -0.04 6.97 7.16 3d1iB1 HIS 25 HE1 0.16 0.04 -0.11 -0.04 7.75 7.79 3d1iB1 THR 26 H 0.01 0.59 -0.07 -0.55 8.28 8.26 3d1iB1 THR 26 HA 0.12 0.03 0.26 -0.75 4.39 4.04 3d1iB1 THR 26 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 3d1iB1 THR 26 HG23 -0.13 0.01 0.06 -0.04 1.22 1.11 3d1iB1 VAL 27 H 0.01 0.18 -0.54 -0.55 8.24 7.34 3d1iB1 VAL 27 HA 0.01 0.06 0.48 -0.75 4.13 3.93 3d1iB1 VAL 27 HB 0.01 0.16 0.10 -0.04 2.12 2.35 3d1iB1 VAL 27 HG13 0.01 -0.04 -0.05 -0.04 0.97 0.85 3d1iB1 VAL 27 HG23 -0.01 -0.04 -0.03 -0.04 0.95 0.83 3d1iB1 GLY 28 H -0.00 0.25 -0.01 -0.55 8.43 8.11 3d1iB1 GLY 28 HA2 -0.01 0.10 0.52 -0.51 4.01 4.11 3d1iB1 GLY 28 HA3 -0.01 0.10 0.49 -0.51 4.01 4.07 3d1iB1 LYS 29 H -0.05 0.32 0.19 -0.55 8.42 8.32 3d1iB1 LYS 29 HA 0.00 0.11 0.45 -0.75 4.32 4.13 3d1iB1 LYS 29 HB2 -0.08 0.05 0.10 -0.04 1.87 1.90 3d1iB1 LYS 29 HB3 0.00 -0.03 0.18 -0.04 1.79 1.91 3d1iB1 LYS 29 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 3d1iB1 LYS 29 HG3 -0.02 0.02 0.07 -0.04 1.46 1.48 3d1iB1 LYS 29 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 3d1iB1 LYS 29 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3d1iB1 LYS 29 HE2 -0.01 0.02 0.02 -0.04 2.99 2.99 3d1iB1 LYS 29 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 3d1iB1 HIS 30 H -0.01 0.19 -0.51 -0.55 8.41 7.54 3d1iB1 HIS 30 HA -0.06 0.12 0.83 -0.75 4.63 4.77 3d1iB1 HIS 30 HB2 -0.05 0.12 -0.21 -0.04 3.26 3.08 3d1iB1 HIS 30 HB3 -0.05 0.00 0.16 -0.04 3.20 3.27 3d1iB1 HIS 30 HD2 0.01 0.15 -0.12 -0.04 6.97 6.97 3d1iB1 HIS 30 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.60 3d1iB1 ALA 31 H -0.06 0.35 -0.20 -0.55 8.40 7.94 3d1iB1 ALA 31 HA -0.38 0.14 0.26 -0.75 4.34 3.60 3d1iB1 ALA 31 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3d1iB1 THR 32 H 0.00 0.09 -0.41 -0.55 8.28 7.41 3d1iB1 THR 32 HA 0.08 0.12 0.66 -0.75 4.39 4.50 3d1iB1 THR 32 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 3d1iB1 THR 32 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 3d1iB1 VAL 33 H 0.01 0.64 -0.37 -0.55 8.24 7.98 3d1iB1 VAL 33 HA -0.01 0.02 0.69 -0.75 4.13 4.08 3d1iB1 VAL 33 HB -0.13 0.16 0.17 -0.04 2.12 2.28 3d1iB1 VAL 33 HG13 -0.28 -0.01 -0.09 -0.04 0.97 0.55 3d1iB1 VAL 33 HG23 -0.26 -0.02 -0.02 -0.04 0.95 0.60 3d1iB1 ASN 34 H 0.18 0.13 0.19 -0.55 8.53 8.49 3d1iB1 ASN 34 HA 0.10 0.09 0.34 -0.75 4.76 4.53 3d1iB1 ASN 34 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 3d1iB1 ASN 34 HB3 0.08 -0.05 0.07 -0.04 2.79 2.85 3d1iB1 ASN 34 HD21 0.02 0.09 0.10 -0.04 7.03 7.20 3d1iB1 ASN 34 HD22 -0.03 0.53 0.25 -0.04 7.74 8.45 3d1iB1 CYS 35 H -0.01 0.13 0.18 -0.55 8.50 8.26 3d1iB1 CYS 35 HA 0.12 0.16 0.31 -0.75 4.58 4.42 3d1iB1 CYS 35 HB2 -0.00 -0.03 -0.01 -0.04 2.97 2.88 3d1iB1 CYS 35 HB3 0.10 0.04 0.06 -0.04 2.97 3.13 3d1iB1 VAL 36 H -0.01 -0.01 -0.29 -0.55 8.24 7.37 3d1iB1 VAL 36 HA -0.02 0.34 0.50 -0.75 4.13 4.21 3d1iB1 VAL 36 HB -0.06 -0.11 0.11 -0.04 2.12 2.01 3d1iB1 VAL 36 HG13 -0.22 -0.00 -0.30 -0.04 0.97 0.41 3d1iB1 VAL 36 HG23 -0.08 0.05 0.10 -0.04 0.95 0.97 3d1iB1 HIS 37 H 0.02 0.42 -0.34 -0.55 8.41 7.97 3d1iB1 HIS 37 HA -0.06 0.03 0.47 -0.75 4.63 4.32 3d1iB1 HIS 37 HB2 -0.07 0.15 0.03 -0.04 3.26 3.34 3d1iB1 HIS 37 HB3 -0.09 0.05 0.02 -0.04 3.20 3.14 3d1iB1 HIS 37 HD2 -0.04 -0.00 0.08 -0.04 6.97 6.96 3d1iB1 HIS 37 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.63 3d1iB1 CYS 38 H -0.04 0.38 -0.23 -0.55 8.50 8.06 3d1iB1 CYS 38 HA -0.12 0.12 0.87 -0.75 4.58 4.69 3d1iB1 CYS 38 HB2 -0.38 0.03 -0.01 -0.04 2.97 2.57 3d1iB1 CYS 38 HB3 -0.37 -0.01 0.13 -0.04 2.97 2.67 3d1iB1 HIS 39 H -0.02 0.38 0.21 -0.55 8.41 8.44 3d1iB1 HIS 39 HA -0.02 0.42 1.06 -0.75 4.63 5.33 3d1iB1 HIS 39 HB2 -0.02 -0.07 -0.01 -0.04 3.26 3.11 3d1iB1 HIS 39 HB3 -0.03 -0.02 -0.08 -0.04 3.20 3.02 3d1iB1 HIS 39 HD2 0.02 -0.05 -0.02 -0.04 6.97 6.87 3d1iB1 HIS 39 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.57 3d1iB1 ASP 40 H 0.06 0.54 0.20 -0.55 8.40 8.65 3d1iB1 ASP 40 HA 0.02 0.11 0.82 -0.75 4.63 4.83 3d1iB1 ASP 40 HB2 0.01 0.11 0.08 -0.04 2.71 2.86 3d1iB1 ASP 40 HB3 0.02 -0.04 0.28 -0.04 2.70 2.92 3d1iB1 ALA 41 H 0.03 0.21 0.01 -0.55 8.40 8.11 3d1iB1 ALA 41 HA 0.06 0.19 0.81 -0.75 4.34 4.65 3d1iB1 ALA 41 HB3 0.08 0.05 -0.02 -0.04 1.41 1.48 3d1iB1 THR 42 H 0.03 0.15 -0.06 -0.55 8.28 7.85 3d1iB1 THR 42 HA 0.01 0.10 0.28 -0.75 4.39 4.02 3d1iB1 THR 42 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 3d1iB1 THR 42 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.12 3d1iB1 GLU 43 H 0.03 0.11 -0.09 -0.55 8.60 8.10 3d1iB1 GLU 43 HA 0.01 0.11 0.39 -0.75 4.29 4.04 3d1iB1 GLU 43 HB2 0.04 0.02 -0.04 -0.04 2.09 2.06 3d1iB1 GLU 43 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 3d1iB1 GLU 43 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 3d1iB1 GLU 43 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 3d1iB1 HIS 44 H 0.13 -0.02 -0.45 -0.55 8.41 7.52 3d1iB1 HIS 44 HA -0.01 0.16 0.52 -0.75 4.63 4.55 3d1iB1 HIS 44 HB2 -0.00 0.08 -0.05 -0.04 3.26 3.25 3d1iB1 HIS 44 HB3 -0.01 -0.06 0.11 -0.04 3.20 3.20 3d1iB1 HIS 44 HD2 0.00 -0.10 -0.04 -0.04 6.97 6.78 3d1iB1 HIS 44 HE1 0.04 -0.04 0.05 -0.04 7.75 7.75 3d1iB1 VAL 45 H 0.01 0.54 -0.10 -0.55 8.24 8.14 3d1iB1 VAL 45 HA -0.22 0.05 0.32 -0.75 4.13 3.53 3d1iB1 VAL 45 HB -0.03 0.09 0.15 -0.04 2.12 2.29 3d1iB1 VAL 45 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 3d1iB1 VAL 45 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 3d1iB1 GLU 46 H -0.03 0.22 -0.36 -0.55 8.60 7.89 3d1iB1 GLU 46 HA -0.04 0.01 0.35 -0.75 4.29 3.86 3d1iB1 GLU 46 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 3d1iB1 GLU 46 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.94 3d1iB1 GLU 46 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 3d1iB1 GLU 46 HG3 -0.02 0.15 0.06 -0.04 2.34 2.50 3d1iB1 THR 47 H -0.06 0.29 -0.33 -0.55 8.28 7.63 3d1iB1 THR 47 HA -0.03 0.13 0.85 -0.75 4.39 4.59 3d1iB1 THR 47 HB -0.00 -0.10 0.12 -0.04 4.32 4.29 3d1iB1 THR 47 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 3d1iB1 ALA 48 H -0.15 0.46 0.13 -0.55 8.40 8.30 3d1iB1 ALA 48 HA -0.05 -0.01 0.26 -0.75 4.34 3.78 3d1iB1 ALA 48 HB3 -0.31 0.04 0.07 -0.04 1.41 1.17 3d1iB1 SER 49 H -0.05 0.48 0.28 -0.55 8.46 8.63 3d1iB1 SER 49 HA -0.06 0.22 0.58 -0.75 4.49 4.48 3d1iB1 SER 49 HB2 -0.04 -0.03 0.21 -0.04 3.95 4.05 3d1iB1 SER 49 HB3 -0.03 0.14 0.05 -0.04 3.93 4.05 3d1iB1 SER 50 H -0.05 0.15 0.14 -0.55 8.46 8.16 3d1iB1 SER 50 HA -0.08 0.13 0.40 -0.75 4.49 4.19 3d1iB1 SER 50 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 3d1iB1 SER 50 HB3 -0.04 0.00 0.13 -0.04 3.93 3.98 3d1iB1 ARG 51 H -0.03 -0.07 -0.27 -0.55 8.46 7.54 3d1iB1 ARG 51 HA -0.01 0.25 0.98 -0.75 4.34 4.80 3d1iB1 ARG 51 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.91 3d1iB1 ARG 51 HB3 -0.02 -0.01 -0.12 -0.04 1.80 1.61 3d1iB1 ARG 51 HG2 -0.02 -0.05 -0.05 -0.04 1.67 1.51 3d1iB1 ARG 51 HG3 -0.01 -0.00 -0.24 -0.04 1.67 1.38 3d1iB1 ARG 51 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 3d1iB1 ARG 51 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 3d1iB1 ARG 52 H -0.02 0.03 -0.03 -0.55 8.46 7.88 3d1iB1 ARG 52 HA -0.00 0.15 0.98 -0.75 4.34 4.71 3d1iB1 ARG 52 HB2 -0.01 -0.00 0.07 -0.04 1.90 1.92 3d1iB1 ARG 52 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 3d1iB1 ARG 52 HG2 -0.01 -0.11 -0.12 -0.04 1.67 1.38 3d1iB1 ARG 52 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 3d1iB1 ARG 52 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 3d1iB1 ARG 52 HD3 -0.01 0.16 -0.20 -0.04 3.22 3.13 3d1iB1 MET 53 H 0.01 0.13 0.15 -0.55 8.47 8.21 3d1iB1 MET 53 HA 0.15 0.08 0.14 -0.75 4.52 4.14 3d1iB1 MET 53 HB2 0.02 -0.07 0.10 -0.04 2.15 2.17 3d1iB1 MET 53 HB3 0.03 0.10 0.00 -0.04 2.03 2.12 3d1iB1 MET 53 HG2 0.09 0.11 -0.17 -0.04 2.63 2.63 3d1iB1 MET 53 HG3 0.07 -0.04 0.01 -0.04 2.56 2.55 3d1iB1 MET 53 HE3 -0.05 -0.01 0.02 -0.04 2.10 2.01 3d1iB1 GLY 54 H 0.02 -0.07 -0.18 -0.55 8.43 7.65 3d1iB1 GLY 54 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 3d1iB1 GLY 54 HA3 0.03 0.11 0.25 -0.51 4.01 3.89 3d1iB1 GLU 55 H 0.06 0.11 0.06 -0.55 8.60 8.28 3d1iB1 GLU 55 HA 0.03 0.02 0.40 -0.75 4.29 3.98 3d1iB1 GLU 55 HB2 0.07 -0.01 -0.29 -0.04 2.09 1.81 3d1iB1 GLU 55 HB3 0.04 0.02 -0.15 -0.04 1.99 1.85 3d1iB1 GLU 55 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 3d1iB1 GLU 55 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.23 3d1iB1 ARG 56 H 0.01 0.07 0.12 -0.55 8.46 8.11 3d1iB1 ARG 56 HA -0.07 0.16 0.31 -0.75 4.34 3.98 3d1iB1 ARG 56 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.93 3d1iB1 ARG 56 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 3d1iB1 ARG 56 HG2 -0.02 0.12 -0.08 -0.04 1.67 1.65 3d1iB1 ARG 56 HG3 -0.06 0.01 0.04 -0.04 1.67 1.62 3d1iB1 ARG 56 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 3d1iB1 ARG 56 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 3d1iB1 PRO 57 HA -0.02 0.02 0.56 -0.51 4.44 4.48 3d1iB1 PRO 57 HB2 -0.08 0.08 -0.15 -0.04 2.28 2.09 3d1iB1 PRO 57 HB3 -0.12 -0.13 0.10 -0.04 2.02 1.84 3d1iB1 PRO 57 HG2 -0.28 0.02 -0.03 -0.04 2.03 1.71 3d1iB1 PRO 57 HG3 -0.78 0.02 0.04 -0.04 2.03 1.28 3d1iB1 PRO 57 HD2 -0.27 0.07 0.19 -0.04 3.68 3.62 3d1iB1 PRO 57 HD3 -0.79 0.29 0.24 -0.04 3.65 3.34 3d1iB1 VAL 58 H 0.02 0.42 0.33 -0.55 8.24 8.47 3d1iB1 VAL 58 HA 0.03 0.14 0.71 -0.75 4.13 4.26 3d1iB1 VAL 58 HB 0.03 -0.14 0.23 -0.04 2.12 2.20 3d1iB1 VAL 58 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 3d1iB1 VAL 58 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 3d1iB1 THR 59 H 0.05 0.24 0.17 -0.55 8.28 8.19 3d1iB1 THR 59 HA 0.03 0.36 0.99 -0.75 4.39 5.02 3d1iB1 THR 59 HB 0.04 -0.04 0.08 -0.04 4.32 4.37 3d1iB1 THR 59 HG23 -0.12 0.00 -0.13 -0.04 1.22 0.93 3d1iB1 ARG 60 H -0.11 0.79 0.24 -0.55 8.46 8.83 3d1iB1 ARG 60 HA 0.02 -0.02 0.68 -0.75 4.34 4.27 3d1iB1 ARG 60 HB2 -0.08 0.08 0.25 -0.04 1.90 2.12 3d1iB1 ARG 60 HB3 -0.03 -0.12 0.03 -0.04 1.80 1.64 3d1iB1 ARG 60 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.57 3d1iB1 ARG 60 HG3 -0.03 0.02 -0.13 -0.04 1.67 1.49 3d1iB1 ARG 60 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 3d1iB1 ARG 60 HD3 -0.05 0.26 0.01 -0.04 3.22 3.40 3d1iB1 MET 61 H 0.09 0.14 0.28 -0.55 8.47 8.43 3d1iB1 MET 61 HA 0.29 0.18 0.75 -0.75 4.52 4.98 3d1iB1 MET 61 HB2 0.29 -0.01 0.13 -0.04 2.15 2.52 3d1iB1 MET 61 HB3 0.34 -0.11 0.15 -0.04 2.03 2.36 3d1iB1 MET 61 HG2 0.13 0.00 0.03 -0.04 2.63 2.75 3d1iB1 MET 61 HG2 0.13 0.00 0.03 -0.04 2.63 2.75 3d1iB1 MET 61 HG3 0.19 0.00 0.18 -0.04 2.56 2.89 3d1iB1 MET 61 HG3 0.19 0.00 0.18 -0.04 2.56 2.89 3d1iB1 MET 61 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 3d1iB1 MET 61 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 3d1iB1 ASP 62 H -0.09 0.03 0.07 -0.55 8.40 7.87 3d1iB1 ASP 62 HA -1.06 0.16 0.47 -0.75 4.63 3.44 3d1iB1 ASP 62 HB2 -0.29 -0.00 0.13 -0.04 2.71 2.50 3d1iB1 ASP 62 HB3 -0.32 0.11 0.16 -0.04 2.70 2.61 3d1iB1 LEU 63 H -0.18 0.29 0.21 -0.55 8.37 8.14 3d1iB1 LEU 63 HA -0.04 0.07 0.41 -0.75 4.35 4.03 3d1iB1 LEU 63 HB2 0.25 0.05 0.11 -0.04 1.64 2.01 3d1iB1 LEU 63 HB3 0.25 -0.00 0.09 -0.04 1.64 1.93 3d1iB1 LEU 63 HG -0.16 -0.26 0.11 -0.04 1.64 1.28 3d1iB1 LEU 63 HD13 -0.08 0.09 0.04 -0.04 0.93 0.94 3d1iB1 LEU 63 HD23 -0.18 0.08 0.00 -0.04 0.89 0.75 3d1iB1 GLU 64 H -0.11 0.12 -0.20 -0.55 8.60 7.87 3d1iB1 GLU 64 HA -0.48 0.04 0.49 -0.75 4.29 3.58 3d1iB1 GLU 64 HB2 -0.13 0.03 0.04 -0.04 2.09 1.98 3d1iB1 GLU 64 HB3 -0.21 0.06 0.04 -0.04 1.99 1.84 3d1iB1 GLU 64 HG2 -0.69 0.00 -0.01 -0.04 2.34 1.60 3d1iB1 GLU 64 HG3 -0.14 -0.02 -0.02 -0.04 2.34 2.12 3d1iB1 ALA 65 H -0.09 0.32 -0.48 -0.55 8.40 7.60 3d1iB1 ALA 65 HA -0.05 0.10 0.43 -0.75 4.34 4.06 3d1iB1 ALA 65 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 3d1iB1 CYS 66 H -0.05 0.39 -0.41 -0.55 8.50 7.88 3d1iB1 CYS 66 HA 0.00 0.17 0.71 -0.75 4.58 4.71 3d1iB1 CYS 66 HB2 0.04 0.11 0.05 -0.04 2.97 3.13 3d1iB1 CYS 66 HB3 0.11 -0.02 0.04 -0.04 2.97 3.06 3d1iB1 ALA 67 H -0.19 0.22 -0.12 -0.55 8.40 7.77 3d1iB1 ALA 67 HA -0.07 0.07 0.10 -0.75 4.34 3.67 3d1iB1 ALA 67 HB3 -0.69 0.02 0.04 -0.04 1.41 0.74 3d1iB1 THR 68 H -0.14 0.26 -0.43 -0.55 8.28 7.42 3d1iB1 THR 68 HA -0.12 0.09 0.59 -0.75 4.39 4.21 3d1iB1 THR 68 HB -0.07 -0.00 0.06 -0.04 4.32 4.27 3d1iB1 THR 68 HG23 -0.09 0.05 0.00 -0.04 1.22 1.15 3d1iB1 CYS 69 H -0.21 0.19 -0.20 -0.55 8.50 7.73 3d1iB1 CYS 69 HA -0.23 0.16 0.71 -0.75 4.58 4.47 3d1iB1 CYS 69 HB2 -0.56 0.07 0.02 -0.04 2.97 2.45 3d1iB1 CYS 69 HB3 -0.49 0.00 0.10 -0.04 2.97 2.53 3d1iB1 HIS 70 H -0.11 0.25 -0.24 -0.55 8.41 7.76 3d1iB1 HIS 70 HA -0.08 0.13 0.75 -0.75 4.63 4.67 3d1iB1 HIS 70 HB2 -0.06 0.10 0.09 -0.04 3.26 3.35 3d1iB1 HIS 70 HB3 -0.09 -0.13 0.15 -0.04 3.20 3.09 3d1iB1 HIS 70 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.89 3d1iB1 HIS 70 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 3d1iB1 THR 71 H -0.05 0.28 -0.16 -0.55 8.28 7.80 3d1iB1 THR 71 HA 0.03 0.08 0.48 -0.75 4.39 4.23 3d1iB1 THR 71 HB -0.04 -0.04 0.06 -0.04 4.32 4.25 3d1iB1 THR 71 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 3d1iB1 ALA 72 H -0.11 0.15 -0.16 -0.55 8.40 7.74 3d1iB1 ALA 72 HA -0.17 0.07 0.37 -0.75 4.34 3.86 3d1iB1 ALA 72 HB3 -0.75 0.03 0.00 -0.04 1.41 0.65 3d1iB1 GLN 73 H -0.11 0.12 -0.25 -0.55 8.47 7.68 3d1iB1 GLN 73 HA -0.03 0.08 0.54 -0.75 4.36 4.20 3d1iB1 GLN 73 HB2 -0.18 0.08 0.09 -0.04 2.15 2.09 3d1iB1 GLN 73 HB3 -0.76 0.04 0.01 -0.04 2.02 1.27 3d1iB1 GLN 73 HG2 -0.24 0.05 0.02 -0.04 2.40 2.19 3d1iB1 GLN 73 HG3 0.04 0.10 0.01 -0.04 2.39 2.50 3d1iB1 GLN 73 HE21 0.11 -0.04 0.04 -0.04 6.97 7.04 3d1iB1 GLN 73 HE22 0.04 0.05 0.03 -0.04 7.69 7.78 3d1iB1 PHE 74 H 0.13 0.51 -0.10 -0.55 8.34 8.33 3d1iB1 PHE 74 HA 0.03 0.05 0.44 -0.75 4.62 4.38 3d1iB1 PHE 74 HB2 -0.03 0.01 0.05 -0.04 3.15 3.14 3d1iB1 PHE 74 HB3 -0.02 0.09 0.18 -0.04 3.06 3.27 3d1iB1 PHE 74 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.14 3d1iB1 PHE 74 HE2 -0.00 -0.04 -0.11 -0.04 7.38 7.18 3d1iB1 PHE 74 HZ 0.00 0.01 -0.07 -0.04 7.32 7.23 3d1iB1 ASN 75 H 0.14 0.72 -0.07 -0.55 8.53 8.77 3d1iB1 ASN 75 HA -0.05 -0.01 0.31 -0.75 4.76 4.26 3d1iB1 ASN 75 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 3d1iB1 ASN 75 HB3 0.03 -0.03 -0.02 -0.04 2.79 2.73 3d1iB1 ASN 75 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 3d1iB1 ASN 75 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.73 3d1iB1 SER 76 H 0.05 0.50 -0.21 -0.55 8.46 8.25 3d1iB1 SER 76 HA 0.04 0.01 0.43 -0.75 4.49 4.22 3d1iB1 SER 76 HB2 0.22 0.11 0.15 -0.04 3.95 4.39 3d1iB1 SER 76 HB3 0.20 0.14 0.20 -0.04 3.93 4.43 3d1iB1 PHE 77 H 0.12 0.57 -0.20 -0.55 8.34 8.28 3d1iB1 PHE 77 HA -0.00 0.27 0.35 -0.75 4.62 4.48 3d1iB1 PHE 77 HB2 -0.00 -0.01 0.15 -0.04 3.15 3.25 3d1iB1 PHE 77 HB3 -0.25 0.06 0.19 -0.04 3.06 3.03 3d1iB1 PHE 77 HD2 -0.13 0.08 0.01 -0.04 7.28 7.19 3d1iB1 PHE 77 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.17 3d1iB1 PHE 77 HZ -0.13 -0.02 -0.20 -0.04 7.32 6.94 3d1iB1 VAL 78 H -0.30 0.46 -0.18 -0.55 8.24 7.67 3d1iB1 VAL 78 HA -0.61 0.03 0.36 -0.75 4.13 3.16 3d1iB1 VAL 78 HB -0.31 -0.13 0.02 -0.04 2.12 1.66 3d1iB1 VAL 78 HG13 -0.69 0.04 -0.02 -0.04 0.97 0.25 3d1iB1 VAL 78 HG23 -0.29 0.02 -0.09 -0.04 0.95 0.55 3d1iB1 GLU 79 H -0.21 0.32 -0.49 -0.55 8.60 7.67 3d1iB1 GLU 79 HA -0.15 -0.08 0.40 -0.75 4.29 3.71 3d1iB1 GLU 79 HG2 -0.13 0.00 -0.32 -0.04 2.34 1.85 3d1iB1 GLU 79 HG2 -0.13 0.00 -0.32 -0.04 2.34 1.85 3d1iB1 GLU 79 HG3 -0.09 -0.06 0.06 -0.04 2.34 2.20 3d1iB1 GLU 79 HG3 -0.09 -0.06 0.06 -0.04 2.34 2.20 3d1iB1 GLU 79 HB2 -0.13 0.10 0.03 -0.04 2.09 2.04 3d1iB1 GLU 79 HB3 -0.12 0.00 -0.09 -0.04 1.99 1.74 3d1iB1 VAL 80 H -0.19 0.11 0.23 -0.55 8.24 7.84 3d1iB1 VAL 80 HA -0.18 0.10 0.84 -0.75 4.13 4.13 3d1iB1 VAL 80 HB -0.27 -0.03 0.21 -0.04 2.12 1.99 3d1iB1 VAL 80 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 3d1iB1 VAL 80 HG23 -0.15 0.05 0.04 -0.04 0.95 0.85 3d1iB1 ARG 81 H -0.15 0.18 0.13 -0.55 8.46 8.07 3d1iB1 ARG 81 HA -0.17 0.12 0.79 -0.75 4.34 4.33 3d1iB1 ARG 81 HB2 -0.12 0.11 0.06 -0.04 1.90 1.90 3d1iB1 ARG 81 HB3 -0.11 0.01 0.23 -0.04 1.80 1.88 3d1iB1 ARG 81 HG2 -0.10 -0.21 -0.11 -0.04 1.67 1.21 3d1iB1 ARG 81 HG3 -0.09 0.05 0.02 -0.04 1.67 1.61 3d1iB1 ARG 81 HD2 -0.09 0.07 -0.01 -0.04 3.22 3.15 3d1iB1 ARG 81 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.09 3d1iB1 HIS 82 H -0.23 0.27 0.12 -0.55 8.41 8.02 3d1iB1 HIS 82 HA -0.02 0.14 0.32 -0.75 4.63 4.32 3d1iB1 HIS 82 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 3d1iB1 HIS 82 HB3 -0.01 0.04 0.06 -0.04 3.20 3.24 3d1iB1 HIS 82 HD2 0.01 0.04 -0.01 -0.04 6.97 6.96 3d1iB1 HIS 82 HE1 -0.00 -0.02 0.08 -0.04 7.75 7.76 3d1iB1 GLU 83 H -0.03 -0.00 -0.31 -0.55 8.60 7.71 3d1iB1 GLU 83 HA -0.08 0.10 0.37 -0.75 4.29 3.92 3d1iB1 GLU 83 HB2 -0.08 -0.04 -0.03 -0.04 2.09 1.89 3d1iB1 GLU 83 HB3 -0.11 0.02 0.05 -0.04 1.99 1.91 3d1iB1 GLU 83 HG2 -0.03 0.01 0.00 -0.04 2.34 2.29 3d1iB1 GLU 83 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.32 3d1iB1 SER 84 H -0.11 0.35 -0.48 -0.55 8.46 7.67 3d1iB1 SER 84 HA -0.24 0.06 0.78 -0.75 4.49 4.33 3d1iB1 SER 84 HB2 -0.09 0.06 0.22 -0.04 3.95 4.10 3d1iB1 SER 84 HB3 -0.09 0.12 0.10 -0.04 3.93 4.01 3d1iB1 HIS 85 H -0.54 0.12 0.09 -0.55 8.41 7.54 3d1iB1 HIS 85 HA -0.02 0.10 0.22 -0.75 4.63 4.17 3d1iB1 HIS 85 HB2 -0.04 -0.07 0.08 -0.04 3.26 3.20 3d1iB1 HIS 85 HB3 -0.03 0.04 0.00 -0.04 3.20 3.17 3d1iB1 HIS 85 HD2 -0.04 -0.03 0.06 -0.04 6.97 6.92 3d1iB1 HIS 85 HE1 -0.02 -0.06 0.03 -0.04 7.75 7.66 3d1iB1 PRO 86 HA -0.04 0.10 0.62 -0.51 4.44 4.60 3d1iB1 PRO 86 HB2 -0.10 -0.01 -0.02 -0.04 2.28 2.12 3d1iB1 PRO 86 HB3 -0.13 0.06 0.09 -0.04 2.02 2.00 3d1iB1 PRO 86 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 3d1iB1 PRO 86 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 3d1iB1 PRO 86 HD2 0.07 0.03 0.19 -0.04 3.68 3.94 3d1iB1 PRO 86 HD3 0.04 0.26 0.16 -0.04 3.65 4.08 3d1iB1 ARG 87 H -0.02 0.17 0.12 -0.55 8.46 8.17 3d1iB1 ARG 87 HA 0.02 -0.00 0.24 -0.75 4.34 3.84 3d1iB1 ARG 87 HB2 0.04 -0.03 -0.10 -0.04 1.90 1.76 3d1iB1 ARG 87 HB3 0.06 0.12 0.05 -0.04 1.80 1.99 3d1iB1 ARG 87 HG2 0.14 0.01 0.04 -0.04 1.67 1.82 3d1iB1 ARG 87 HG3 0.07 -0.04 0.06 -0.04 1.67 1.72 3d1iB1 ARG 87 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 3d1iB1 ARG 87 HD3 0.09 0.01 -0.02 -0.04 3.22 3.26 3d1iB1 LEU 88 H -0.00 0.18 -0.23 -0.55 8.37 7.76 3d1iB1 LEU 88 HA -0.00 0.14 0.47 -0.75 4.35 4.20 3d1iB1 LEU 88 HB2 0.03 0.09 -0.29 -0.04 1.64 1.43 3d1iB1 LEU 88 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 3d1iB1 LEU 88 HG -0.02 0.00 -0.20 -0.04 1.64 1.37 3d1iB1 LEU 88 HG -0.02 0.00 -0.20 -0.04 1.64 1.37 3d1iB1 LEU 88 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 3d1iB1 LEU 88 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 3d1iB1 LEU 88 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 3d1iB1 LEU 88 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 3d1iB1 GLU 89 H 0.00 0.21 0.15 -0.55 8.60 8.42 3d1iB1 GLU 89 HA -0.01 0.03 0.25 -0.75 4.29 3.81 3d1iB1 GLU 89 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 3d1iB1 GLU 89 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 3d1iB1 GLU 89 HG2 0.07 0.12 -0.08 -0.04 2.34 2.40 3d1iB1 GLU 89 HG3 0.06 -0.13 -0.38 -0.04 2.34 1.84 3d1iB1 LYS 90 H -0.10 0.80 0.39 -0.55 8.42 8.95 3d1iB1 LYS 90 HA -0.08 -0.02 0.49 -0.75 4.32 3.96 3d1iB1 LYS 90 HB2 -0.38 0.14 0.13 -0.04 1.87 1.72 3d1iB1 LYS 90 HB3 -0.26 -0.09 0.06 -0.04 1.79 1.46 3d1iB1 LYS 90 HG2 -0.20 -0.11 0.04 -0.04 1.46 1.15 3d1iB1 LYS 90 HG3 -0.27 0.02 -0.07 -0.04 1.46 1.09 3d1iB1 LYS 90 HD2 -0.43 0.03 -0.20 -0.04 1.69 1.05 3d1iB1 LYS 90 HD3 -1.41 0.03 -0.22 -0.04 1.68 0.04 3d1iB1 LYS 90 HE2 -0.36 -0.10 -0.07 -0.04 2.99 2.41 3d1iB1 LYS 90 HE3 -0.20 -0.03 0.00 -0.04 2.99 2.72 3d1iB1 ALA 91 H 0.07 0.09 -0.20 -0.55 8.40 7.81 3d1iB1 ALA 91 HA 0.18 0.33 0.46 -0.75 4.34 4.55 3d1iB1 ALA 91 HB3 0.29 -0.03 0.07 -0.04 1.41 1.71 3d1iB1 THR 92 H 0.05 0.43 -0.52 -0.55 8.28 7.69 3d1iB1 THR 92 HA 0.05 0.24 0.80 -0.75 4.39 4.72 3d1iB1 THR 92 HB 0.02 0.00 0.07 -0.04 4.32 4.37 3d1iB1 THR 92 HG23 0.03 -0.00 -0.29 -0.04 1.22 0.92 3d1iB1 PRO 93 HA 0.06 0.06 0.36 -0.51 4.44 4.40 3d1iB1 PRO 93 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 3d1iB1 PRO 93 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 3d1iB1 PRO 93 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3d1iB1 PRO 93 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 3d1iB1 PRO 93 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 3d1iB1 PRO 93 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 3d1iB1 THR 94 H 0.01 0.03 -0.36 -0.55 8.28 7.41 3d1iB1 THR 94 HA 0.01 0.18 0.72 -0.75 4.39 4.54 3d1iB1 THR 94 HB -0.03 0.01 0.11 -0.04 4.32 4.37 3d1iB1 THR 94 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 3d1iB1 SER 95 H 0.03 0.29 -0.31 -0.55 8.46 7.92 3d1iB1 SER 95 HA -0.02 0.20 0.86 -0.75 4.49 4.78 3d1iB1 SER 95 HB2 -0.02 -0.01 -0.09 -0.04 3.95 3.79 3d1iB1 SER 95 HB3 -0.00 0.07 0.16 -0.04 3.93 4.11 3d1iB1 ARG 96 H -0.02 0.09 0.19 -0.55 8.46 8.17 3d1iB1 ARG 96 HA 0.10 0.07 0.26 -0.75 4.34 4.02 3d1iB1 ARG 96 HB2 -0.07 -0.04 0.12 -0.04 1.90 1.88 3d1iB1 ARG 96 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 3d1iB1 ARG 96 HG2 -0.05 -0.07 0.10 -0.04 1.67 1.61 3d1iB1 ARG 96 HG3 -0.06 0.08 0.05 -0.04 1.67 1.70 3d1iB1 ARG 96 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3d1iB1 ARG 96 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 3d1iB1 SER 97 H 0.06 0.49 -0.10 -0.55 8.46 8.36 3d1iB1 SER 97 HA 0.26 0.18 0.82 -0.75 4.49 4.99 3d1iB1 SER 97 HB2 0.14 0.07 -0.25 -0.04 3.95 3.87 3d1iB1 SER 97 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.82 3d1iB1 PRO 98 HA 0.10 0.09 -0.09 -0.51 4.44 4.02 3d1iB1 PRO 98 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.25 3d1iB1 PRO 98 HB3 0.07 -0.01 -0.01 -0.04 2.02 2.03 3d1iB1 PRO 98 HG2 0.09 0.02 0.03 -0.04 2.03 2.14 3d1iB1 PRO 98 HG3 0.12 0.21 0.01 -0.04 2.03 2.32 3d1iB1 PRO 98 HD2 0.13 0.03 0.05 -0.04 3.68 3.85 3d1iB1 PRO 98 HD3 0.19 0.30 -0.35 -0.04 3.65 3.76 3d1iB1 MET 99 H 0.13 0.14 -0.37 -0.55 8.47 7.82 3d1iB1 MET 99 HA 0.06 0.19 0.68 -0.75 4.52 4.70 3d1iB1 MET 99 HB2 -0.05 0.02 -0.01 -0.04 2.15 2.07 3d1iB1 MET 99 HB3 -0.05 -0.03 0.11 -0.04 2.03 2.02 3d1iB1 MET 99 HG2 0.00 0.06 -0.14 -0.04 2.63 2.50 3d1iB1 MET 99 HG3 0.02 -0.03 -0.20 -0.04 2.56 2.31 3d1iB1 MET 99 HE3 0.02 0.01 -0.06 -0.04 2.10 2.02 3d1iB1 PHE 100 H 0.33 0.63 -0.39 -0.55 8.34 8.36 3d1iB1 PHE 100 HA 0.28 0.02 0.18 -0.75 4.62 4.35 3d1iB1 PHE 100 HB2 0.23 0.17 0.04 -0.04 3.15 3.55 3d1iB1 PHE 100 HB3 0.16 -0.01 -0.02 -0.04 3.06 3.16 3d1iB1 PHE 100 HD2 0.40 -0.00 -0.14 -0.04 7.28 7.50 3d1iB1 PHE 100 HE2 0.22 0.04 -0.17 -0.04 7.38 7.43 3d1iB1 PHE 100 HZ 0.09 0.01 -0.10 -0.04 7.32 7.28 3d1iB1 ASP 101 H 0.16 0.20 -0.22 -0.55 8.40 8.00 3d1iB1 ASP 101 HA -0.05 0.06 0.28 -0.75 4.63 4.16 3d1iB1 ASP 101 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 3d1iB1 ASP 101 HB3 -0.01 0.03 -0.08 -0.04 2.70 2.60 3d1iB1 LYS 102 H 0.02 0.14 -0.24 -0.55 8.42 7.79 3d1iB1 LYS 102 HA 0.02 0.06 0.50 -0.75 4.32 4.15 3d1iB1 LYS 102 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 3d1iB1 LYS 102 HB3 -0.02 0.09 0.07 -0.04 1.79 1.88 3d1iB1 LYS 102 HG2 -0.00 0.00 -0.19 -0.04 1.46 1.23 3d1iB1 LYS 102 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 3d1iB1 LYS 102 HD2 -0.07 -0.02 -0.00 -0.04 1.69 1.56 3d1iB1 LYS 102 HD3 -0.06 0.06 0.01 -0.04 1.68 1.64 3d1iB1 LYS 102 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3d1iB1 LYS 102 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3d1iB1 LEU 103 H 0.00 0.40 -0.20 -0.55 8.37 8.03 3d1iB1 LEU 103 HA 0.11 0.06 0.35 -0.75 4.35 4.11 3d1iB1 LEU 103 HB2 -0.11 0.04 0.03 -0.04 1.64 1.56 3d1iB1 LEU 103 HB3 -0.16 -0.02 -0.04 -0.04 1.64 1.38 3d1iB1 LEU 103 HG -0.39 -0.02 -0.05 -0.04 1.64 1.15 3d1iB1 LEU 103 HD13 -0.19 0.05 -0.11 -0.04 0.93 0.64 3d1iB1 LEU 103 HD23 -1.49 -0.02 -0.07 -0.04 0.89 -0.74 3d1iB1 ILE 104 H -0.09 0.58 -0.16 -0.55 8.25 8.02 3d1iB1 ILE 104 HA 0.20 0.14 0.55 -0.75 4.18 4.31 3d1iB1 ILE 104 HB -0.92 0.03 -0.01 -0.04 1.89 0.95 3d1iB1 ILE 104 HG12 -0.47 -0.05 -0.09 -0.04 1.49 0.84 3d1iB1 ILE 104 HG13 -0.44 -0.08 0.03 -0.04 1.21 0.68 3d1iB1 ILE 104 HG23 -0.48 0.00 -0.23 -0.04 0.93 0.18 3d1iB1 ILE 104 HD13 0.15 0.02 -0.07 -0.04 0.88 0.94 3d1iB1 ALA 105 H -0.02 0.28 -0.42 -0.55 8.40 7.69 3d1iB1 ALA 105 HA -0.13 -0.02 0.39 -0.75 4.34 3.83 3d1iB1 ALA 105 HB3 -0.23 0.04 0.12 -0.04 1.41 1.30 3d1iB1 GLY 106 H -0.08 0.15 0.20 -0.55 8.43 8.15 3d1iB1 GLY 106 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 3d1iB1 GLY 106 HA3 0.14 0.24 0.82 -0.51 4.01 4.70 3d1iB1 HIS 107 H -0.20 0.61 0.07 -0.55 8.41 8.34 3d1iB1 HIS 107 HA -0.31 0.19 0.88 -0.75 4.63 4.64 3d1iB1 HIS 107 HB2 -1.99 0.10 -0.06 -0.04 3.26 1.27 3d1iB1 HIS 107 HB3 -0.55 -0.07 0.01 -0.04 3.20 2.55 3d1iB1 HIS 107 HD2 -0.46 0.07 -0.13 -0.04 6.97 6.40 3d1iB1 HIS 107 HE1 -0.12 0.06 -0.02 -0.04 7.75 7.63 3d1iB1 GLY 108 H -0.73 0.24 0.14 -0.55 8.43 7.53 3d1iB1 GLY 108 HA2 0.28 0.09 0.31 -0.51 4.01 4.18 3d1iB1 GLY 108 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 3d1iB1 PHE 109 H 0.83 0.10 -0.34 -0.55 8.34 8.38 3d1iB1 PHE 109 HA 0.18 0.14 0.31 -0.75 4.62 4.50 3d1iB1 PHE 109 HB2 0.14 -0.00 -0.03 -0.04 3.15 3.21 3d1iB1 PHE 109 HB3 0.36 -0.00 -0.09 -0.04 3.06 3.28 3d1iB1 PHE 109 HD2 -0.21 -0.08 -0.05 -0.04 7.28 6.90 3d1iB1 PHE 109 HE2 -0.27 0.02 -0.03 -0.04 7.38 7.07 3d1iB1 PHE 109 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 3d1iB1 ALA 110 H 0.12 0.41 -0.43 -0.55 8.40 7.96 3d1iB1 ALA 110 HA 0.05 -0.01 0.33 -0.75 4.34 3.95 3d1iB1 ALA 110 HB3 -0.19 0.02 -0.02 -0.04 1.41 1.18 3d1iB1 PHE 111 H 0.27 0.51 -0.35 -0.55 8.34 8.22 3d1iB1 PHE 111 HA 0.05 0.09 0.50 -0.75 4.62 4.51 3d1iB1 PHE 111 HB2 0.03 0.09 0.01 -0.04 3.15 3.23 3d1iB1 PHE 111 HB3 0.03 0.02 -0.21 -0.04 3.06 2.86 3d1iB1 PHE 111 HD2 0.02 0.09 -0.19 -0.04 7.28 7.16 3d1iB1 PHE 111 HE2 -0.00 -0.02 -0.08 -0.04 7.38 7.23 3d1iB1 PHE 111 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 3d1iB1 GLU 112 H 0.19 0.30 -0.20 -0.55 8.60 8.34 3d1iB1 GLU 112 HA 0.13 0.01 0.19 -0.75 4.29 3.87 3d1iB1 GLU 112 HB2 0.12 0.30 0.26 -0.04 2.09 2.73 3d1iB1 GLU 112 HB3 0.08 -0.24 -0.01 -0.04 1.99 1.78 3d1iB1 GLU 112 HG2 0.06 -0.07 -0.26 -0.04 2.34 2.02 3d1iB1 GLU 112 HG3 0.08 0.01 -0.02 -0.04 2.34 2.37 3d1iB1 HIS 113 H 0.15 0.13 -0.02 -0.55 8.41 8.13 3d1iB1 HIS 113 HA -0.14 0.11 0.56 -0.75 4.63 4.41 3d1iB1 HIS 113 HB2 0.11 0.12 -0.03 -0.04 3.26 3.41 3d1iB1 HIS 113 HB3 0.08 -0.12 0.12 -0.04 3.20 3.24 3d1iB1 HIS 113 HD2 -0.51 -0.06 -0.08 -0.04 6.97 6.27 3d1iB1 HIS 113 HE1 0.10 0.01 -0.01 -0.04 7.75 7.81 3d1iB1 ALA 114 H 0.02 0.15 0.01 -0.55 8.40 8.04 3d1iB1 ALA 114 HA -0.08 0.17 0.54 -0.75 4.34 4.22 3d1iB1 ALA 114 HB3 -0.01 -0.02 -0.11 -0.04 1.41 1.24 3d1iB1 GLU 115 H -0.08 0.50 0.24 -0.55 8.60 8.71 3d1iB1 GLU 115 HA -0.13 0.09 0.57 -0.75 4.29 4.07 3d1iB1 GLU 115 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.10 3d1iB1 GLU 115 HB3 -0.05 0.08 0.11 -0.04 1.99 2.10 3d1iB1 GLU 115 HG2 -0.10 -0.01 0.07 -0.04 2.34 2.26 3d1iB1 GLU 115 HG3 -0.07 0.08 0.05 -0.04 2.34 2.35 3d1iB1 PRO 116 HA -0.01 0.04 0.46 -0.51 4.44 4.42 3d1iB1 PRO 116 HB2 -0.03 0.08 0.00 -0.04 2.28 2.30 3d1iB1 PRO 116 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 3d1iB1 PRO 116 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 3d1iB1 PRO 116 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 3d1iB1 PRO 116 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 3d1iB1 PRO 116 HD3 -0.04 0.17 0.22 -0.04 3.65 3.95 3d1iB1 ARG 117 H -0.00 0.10 0.10 -0.55 8.46 8.11 3d1iB1 ARG 117 HA -0.05 0.16 0.47 -0.75 4.34 4.17 3d1iB1 ARG 117 HB2 -0.01 -0.08 0.19 -0.04 1.90 1.95 3d1iB1 ARG 117 HB3 -0.04 0.16 -0.07 -0.04 1.80 1.81 3d1iB1 ARG 117 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 3d1iB1 ARG 117 HG3 0.10 0.07 -0.12 -0.04 1.67 1.68 3d1iB1 ARG 117 HD2 -0.29 -0.01 0.02 -0.04 3.22 2.89 3d1iB1 ARG 117 HD3 -0.20 -0.03 0.03 -0.04 3.22 2.98 3d1iB1 SER 118 H 0.07 0.13 0.15 -0.55 8.46 8.27 3d1iB1 SER 118 HA -0.14 0.13 0.30 -0.75 4.49 4.02 3d1iB1 SER 118 HB2 0.04 -0.03 0.16 -0.04 3.95 4.08 3d1iB1 SER 118 HB3 -0.19 0.17 0.19 -0.04 3.93 4.07 3d1iB1 HIS 119 H -0.20 0.23 0.25 -0.55 8.41 8.15 3d1iB1 HIS 119 HA -0.05 0.08 0.34 -0.75 4.63 4.24 3d1iB1 HIS 119 HB2 -0.29 0.10 0.21 -0.04 3.26 3.24 3d1iB1 HIS 119 HB3 0.07 0.01 0.02 -0.04 3.20 3.26 3d1iB1 HIS 119 HD2 -0.00 0.01 0.05 -0.04 6.97 6.98 3d1iB1 HIS 119 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 3d1iB1 ALA 120 H -0.39 0.17 -0.21 -0.55 8.40 7.42 3d1iB1 ALA 120 HA -0.26 0.07 0.37 -0.75 4.34 3.77 3d1iB1 ALA 120 HB3 -0.65 0.04 0.04 -0.04 1.41 0.81 3d1iB1 PHE 121 H -0.06 0.48 -0.39 -0.55 8.34 7.81 3d1iB1 PHE 121 HA -0.02 0.08 0.54 -0.75 4.62 4.45 3d1iB1 PHE 121 HB2 -0.03 0.17 -0.05 -0.04 3.15 3.20 3d1iB1 PHE 121 HB3 0.03 -0.09 0.08 -0.04 3.06 3.04 3d1iB1 PHE 121 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.20 3d1iB1 PHE 121 HE2 -0.07 -0.05 -0.30 -0.04 7.38 6.92 3d1iB1 PHE 121 HZ -0.05 0.02 -0.28 -0.04 7.32 6.98 3d1iB1 MET 122 H 0.01 0.61 -0.23 -0.55 8.47 8.31 3d1iB1 MET 122 HA 0.01 0.03 0.26 -0.75 4.52 4.06 3d1iB1 MET 122 HB2 -0.08 0.02 0.11 -0.04 2.15 2.16 3d1iB1 MET 122 HB3 0.01 0.03 0.16 -0.04 2.03 2.19 3d1iB1 MET 122 HG2 -0.04 0.20 0.18 -0.04 2.63 2.92 3d1iB1 MET 122 HG3 -0.13 0.03 0.10 -0.04 2.56 2.53 3d1iB1 MET 122 HE3 -0.15 -0.00 0.06 -0.04 2.10 1.96 3d1iB1 LEU 123 H -0.13 0.18 -0.17 -0.55 8.37 7.70 3d1iB1 LEU 123 HA -0.40 0.09 0.44 -0.75 4.35 3.72 3d1iB1 LEU 123 HB2 -0.26 0.10 -0.11 -0.04 1.64 1.33 3d1iB1 LEU 123 HB3 -0.28 0.04 -0.06 -0.04 1.64 1.31 3d1iB1 LEU 123 HG -0.89 0.02 -0.28 -0.04 1.64 0.46 3d1iB1 LEU 123 HD13 -0.63 -0.01 -0.14 -0.04 0.93 0.11 3d1iB1 LEU 123 HD23 -0.20 0.06 -0.47 -0.04 0.89 0.24 3d1iB1 VAL 124 H -0.14 0.13 -0.16 -0.55 8.24 7.53 3d1iB1 VAL 124 HA -0.25 0.08 0.38 -0.75 4.13 3.59 3d1iB1 VAL 124 HB -0.39 -0.00 -0.05 -0.04 2.12 1.64 3d1iB1 VAL 124 HG13 -0.19 0.01 0.03 -0.04 0.97 0.78 3d1iB1 VAL 124 HG23 0.27 0.01 0.00 -0.04 0.95 1.19 3d1iB1 ASP 125 H 0.00 0.74 -0.19 -0.55 8.40 8.40 3d1iB1 ASP 125 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 3d1iB1 ASP 125 HB2 0.03 0.13 0.06 -0.04 2.71 2.88 3d1iB1 ASP 125 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.59 3d1iB1 HIS 126 H -0.04 0.53 -0.20 -0.55 8.41 8.15 3d1iB1 HIS 126 HA -0.03 -0.03 0.43 -0.75 4.63 4.25 3d1iB1 HIS 126 HB2 -0.15 0.01 0.09 -0.04 3.26 3.16 3d1iB1 HIS 126 HB3 -0.39 0.15 0.18 -0.04 3.20 3.10 3d1iB1 HIS 126 HD2 -0.70 0.04 -0.18 -0.04 6.97 6.08 3d1iB1 HIS 126 HE1 0.03 -0.06 -0.04 -0.04 7.75 7.63 3d1iB1 PHE 127 H -0.21 0.48 -0.28 -0.55 8.34 7.77 3d1iB1 PHE 127 HA -0.17 -0.02 0.34 -0.75 4.62 4.02 3d1iB1 PHE 127 HB2 -0.43 0.10 0.06 -0.04 3.15 2.84 3d1iB1 PHE 127 HB3 -0.41 -0.07 -0.09 -0.04 3.06 2.45 3d1iB1 PHE 127 HD2 -0.64 -0.04 -0.14 -0.04 7.28 6.41 3d1iB1 PHE 127 HE2 -0.36 -0.04 -0.12 -0.04 7.38 6.82 3d1iB1 PHE 127 HZ -0.17 0.03 -0.03 -0.04 7.32 7.10 3d1iB1 VAL 128 H -0.05 0.32 -0.28 -0.55 8.24 7.69 3d1iB1 VAL 128 HA 0.00 0.29 0.52 -0.75 4.13 4.19 3d1iB1 VAL 128 HB -0.14 -0.05 0.07 -0.04 2.12 1.95 3d1iB1 VAL 128 HG13 -0.52 0.03 -0.31 -0.04 0.97 0.13 3d1iB1 VAL 128 HG23 -0.07 0.00 -0.10 -0.04 0.95 0.74 3d1iB1 VAL 129 H 0.00 0.38 -0.13 -0.55 8.24 7.95 3d1iB1 VAL 129 HA 0.03 0.00 0.34 -0.75 4.13 3.75 3d1iB1 VAL 129 HB 0.00 0.24 0.12 -0.04 2.12 2.44 3d1iB1 VAL 129 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 3d1iB1 VAL 129 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.84 3d1iB1 ASP 130 H 0.05 0.13 0.16 -0.55 8.40 8.20 3d1iB1 ASP 130 HA 0.05 0.08 0.22 -0.75 4.63 4.22 3d1iB1 ASP 130 HB2 0.12 0.03 0.01 -0.04 2.71 2.83 3d1iB1 ASP 130 HB3 0.12 0.11 0.15 -0.04 2.70 3.03 3d1iB1 ARG 131 H 0.02 0.09 -0.37 -0.55 8.46 7.65 3d1iB1 ARG 131 HA -0.03 0.01 0.63 -0.75 4.34 4.20 3d1iB1 ARG 131 HB2 0.05 -0.05 0.06 -0.04 1.90 1.91 3d1iB1 ARG 131 HB3 0.08 0.03 0.05 -0.04 1.80 1.92 3d1iB1 ARG 131 HG2 -0.08 -0.04 -0.06 -0.04 1.67 1.45 3d1iB1 ARG 131 HG3 -0.07 -0.01 -0.30 -0.04 1.67 1.25 3d1iB1 ARG 131 HD2 -0.14 -0.12 -0.19 -0.04 3.22 2.73 3d1iB1 ARG 131 HD3 -0.35 0.32 0.08 -0.04 3.22 3.23 3d1iB1 ALA 132 H -0.02 0.41 -0.25 -0.55 8.40 7.99 3d1iB1 ALA 132 HA -0.18 -0.03 0.31 -0.75 4.34 3.69 3d1iB1 ALA 132 HB3 -0.13 0.03 0.01 -0.04 1.41 1.28 3d1iB1 TYR 133 H 0.07 0.14 0.13 -0.55 8.29 8.07 3d1iB1 TYR 133 HA -0.04 0.18 0.86 -0.75 4.56 4.81 3d1iB1 TYR 133 HB2 -0.09 0.11 0.15 -0.04 3.06 3.19 3d1iB1 TYR 133 HB3 -0.32 -0.04 0.21 -0.04 2.98 2.79 3d1iB1 TYR 133 HD2 0.03 0.06 -0.05 -0.04 7.15 7.16 3d1iB1 TYR 133 HE2 -0.09 0.01 -0.28 -0.04 6.85 6.45 3d1iB1 GLY 134 H -0.04 0.74 -0.00 -0.55 8.43 8.58 3d1iB1 GLY 134 HA2 -0.04 0.04 0.18 -0.51 4.01 3.68 3d1iB1 GLY 134 HA3 0.06 0.26 0.34 -0.51 4.01 4.16 3d1iB1 GLY 135 H 0.03 0.06 -0.27 -0.55 8.43 7.71 3d1iB1 GLY 135 HA2 0.01 0.15 0.25 -0.51 4.01 3.90 3d1iB1 GLY 135 HA3 0.05 0.02 0.50 -0.51 4.01 4.07 3d1iB1 ARG 136 H -0.10 0.48 -0.32 -0.55 8.46 7.97 3d1iB1 ARG 136 HA -1.03 -0.01 0.40 -0.75 4.34 2.94 3d1iB1 ARG 136 HB2 -0.40 0.11 0.14 -0.04 1.90 1.71 3d1iB1 ARG 136 HB3 -0.80 -0.01 0.16 -0.04 1.80 1.12 3d1iB1 ARG 136 HG2 -1.07 -0.04 -0.23 -0.04 1.67 0.29 3d1iB1 ARG 136 HG3 -0.89 -0.11 0.03 -0.04 1.67 0.66 3d1iB1 ARG 136 HD2 -0.99 -0.00 -0.02 -0.04 3.22 2.17 3d1iB1 ARG 136 HD3 -0.54 -0.00 -0.07 -0.04 3.22 2.56 3d1iB1 PHE 137 H -0.24 0.10 -0.13 -0.55 8.34 7.51 3d1iB1 PHE 137 HA -0.15 0.40 0.93 -0.75 4.62 5.05 3d1iB1 PHE 137 HB2 -0.19 0.23 -0.05 -0.04 3.15 3.10 3d1iB1 PHE 137 HB3 -0.21 -0.02 -0.10 -0.04 3.06 2.70 3d1iB1 PHE 137 HD2 -0.39 0.15 -0.03 -0.04 7.28 6.97 3d1iB1 PHE 137 HE2 -0.82 -0.02 -0.09 -0.04 7.38 6.41 3d1iB1 PHE 137 HZ -0.33 0.04 -0.03 -0.04 7.32 6.95 3d1iB1 GLN 138 H -0.01 0.48 0.27 -0.55 8.47 8.66 3d1iB1 GLN 138 HA -0.18 0.06 0.65 -0.75 4.36 4.14 3d1iB1 GLN 138 HB2 -0.09 -0.01 -0.10 -0.04 2.15 1.91 3d1iB1 GLN 138 HB3 -0.17 -0.01 0.00 -0.04 2.02 1.80 3d1iB1 GLN 138 HG2 -0.09 0.07 -0.71 -0.04 2.40 1.63 3d1iB1 GLN 138 HG3 -0.07 -0.05 -0.14 -0.04 2.39 2.10 3d1iB1 GLN 138 HE21 -0.04 0.40 -0.03 -0.04 6.97 7.26 3d1iB1 GLN 138 HE22 -0.01 -0.11 0.02 -0.04 7.69 7.55 3d1iB1 PHE 139 H -0.21 0.08 0.06 -0.55 8.34 7.72 3d1iB1 PHE 139 HA -0.13 0.22 0.69 -0.75 4.62 4.64 3d1iB1 PHE 139 HB2 -0.38 -0.05 0.01 -0.04 3.15 2.69 3d1iB1 PHE 139 HB3 -0.18 0.02 0.08 -0.04 3.06 2.94 3d1iB1 PHE 139 HD2 -0.18 0.06 -0.03 -0.04 7.28 7.10 3d1iB1 PHE 139 HE2 -0.07 0.01 -0.11 -0.04 7.38 7.17 3d1iB1 PHE 139 HZ -0.06 -0.02 -0.13 -0.04 7.32 7.06 3d1iB1 LYS 140 H 0.09 0.64 0.30 -0.55 8.42 8.90 3d1iB1 LYS 140 HA 0.00 0.07 0.25 -0.75 4.32 3.89 3d1iB1 LYS 140 HB2 0.05 -0.06 0.12 -0.04 1.87 1.94 3d1iB1 LYS 140 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 3d1iB1 LYS 140 HG2 0.03 -0.01 -0.26 -0.04 1.46 1.18 3d1iB1 LYS 140 HG3 0.03 0.04 -0.69 -0.04 1.46 0.80 3d1iB1 LYS 140 HD2 0.04 0.05 -0.12 -0.04 1.69 1.62 3d1iB1 LYS 140 HD3 0.04 -0.09 -0.08 -0.04 1.68 1.51 3d1iB1 LYS 140 HE2 0.05 -0.06 -0.11 -0.04 2.99 2.83 3d1iB1 LYS 140 HE3 0.06 0.09 -0.37 -0.04 2.99 2.72 3d1iB1 ASN 141 H 0.02 0.16 -0.03 -0.55 8.53 8.13 3d1iB1 ASN 141 HA -0.05 0.24 0.36 -0.75 4.76 4.56 3d1iB1 ASN 141 HB2 0.11 -0.10 0.14 -0.04 2.88 2.99 3d1iB1 ASN 141 HB3 0.05 0.23 -0.05 -0.04 2.79 2.98 3d1iB1 ASN 141 HD21 0.04 0.13 -0.19 -0.04 7.03 6.97 3d1iB1 ASN 141 HD22 0.04 0.02 -0.08 -0.04 7.74 7.68 3d1iB1 TRP 142 H 0.32 0.23 0.12 -0.55 7.97 8.08 3d1iB1 TRP 142 HA -0.05 0.12 0.30 -0.75 4.62 4.25 3d1iB1 TRP 142 HB2 -0.02 0.01 0.09 -0.04 3.23 3.27 3d1iB1 TRP 142 HB3 -0.04 0.04 0.12 -0.04 3.23 3.31 3d1iB1 TRP 142 HD1 0.01 -0.02 0.06 -0.04 7.22 7.24 3d1iB1 TRP 142 HE1 0.03 0.05 -0.00 -0.04 10.20 10.23 3d1iB1 TRP 142 HE3 -0.04 -0.03 0.03 -0.04 7.59 7.51 3d1iB1 TRP 142 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.46 3d1iB1 TRP 142 HZ3 0.01 0.02 -0.00 -0.04 7.13 7.11 3d1iB1 TRP 142 HH2 0.03 0.02 0.00 -0.04 7.19 7.21 3d1iB1 GLN 143 H 0.09 0.07 -0.33 -0.55 8.47 7.75 3d1iB1 GLN 143 HA 0.03 0.14 0.60 -0.75 4.36 4.37 3d1iB1 GLN 143 HB2 0.02 0.03 -0.07 -0.04 2.15 2.10 3d1iB1 GLN 143 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 3d1iB1 GLN 143 HG2 0.04 0.05 0.00 -0.04 2.40 2.45 3d1iB1 GLN 143 HG3 0.08 -0.11 0.01 -0.04 2.39 2.33 3d1iB1 GLN 143 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3d1iB1 GLN 143 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 3d1iB1 LYS 144 H -0.06 0.36 -0.19 -0.55 8.42 7.98 3d1iB1 LYS 144 HA -0.03 0.04 0.30 -0.75 4.32 3.88 3d1iB1 LYS 144 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 3d1iB1 LYS 144 HB3 0.11 0.04 0.18 -0.04 1.79 2.09 3d1iB1 LYS 144 HG2 0.02 -0.12 0.08 -0.04 1.46 1.40 3d1iB1 LYS 144 HG3 0.08 0.05 0.18 -0.04 1.46 1.73 3d1iB1 LYS 144 HD2 0.06 0.03 0.10 -0.04 1.69 1.84 3d1iB1 LYS 144 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 3d1iB1 LYS 144 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 3d1iB1 LYS 144 HE3 0.05 0.14 0.08 -0.04 2.99 3.21 3d1iB1 VAL 145 H -0.34 0.21 -0.61 -0.55 8.24 6.95 3d1iB1 VAL 145 HA -1.11 0.06 0.28 -0.75 4.13 2.60 3d1iB1 VAL 145 HB -0.44 -0.01 0.04 -0.04 2.12 1.66 3d1iB1 VAL 145 HG13 -0.54 -0.01 -0.00 -0.04 0.97 0.37 3d1iB1 VAL 145 HG23 -0.12 0.04 -0.13 -0.04 0.95 0.70 3d1iB1 THR 146 H -0.10 0.36 -0.37 -0.55 8.28 7.62 3d1iB1 THR 146 HA 0.05 0.10 0.56 -0.75 4.39 4.35 3d1iB1 THR 146 HB 0.07 -0.06 0.10 -0.04 4.32 4.39 3d1iB1 THR 146 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 3d1iB1 ASP 147 H 0.09 0.62 -0.33 -0.55 8.40 8.23 3d1iB1 ASP 147 HA 0.08 0.05 0.34 -0.75 4.63 4.35 3d1iB1 ASP 147 HB2 0.05 0.03 0.05 -0.04 2.71 2.79 3d1iB1 ASP 147 HB3 0.08 0.14 0.22 -0.04 2.70 3.11 3d1iB1 GLY 148 H 0.02 0.39 0.27 -0.55 8.43 8.58 3d1iB1 GLY 148 HA2 -0.85 0.09 0.34 -0.51 4.01 3.08 3d1iB1 GLY 148 HA3 -0.47 0.15 0.32 -0.51 4.01 3.50 3d1iB1 MET 149 H -0.08 0.12 0.02 -0.55 8.47 7.99 3d1iB1 MET 149 HA -0.05 0.10 0.38 -0.75 4.52 4.20 3d1iB1 MET 149 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 3d1iB1 MET 149 HB3 0.01 -0.03 0.03 -0.04 2.03 2.01 3d1iB1 MET 149 HG2 0.06 0.03 -0.04 -0.04 2.63 2.64 3d1iB1 MET 149 HG3 0.07 0.01 -0.19 -0.04 2.56 2.40 3d1iB1 MET 149 HE3 0.22 -0.00 -0.04 -0.04 2.10 2.24 3d1iB1 GLY 150 H 0.01 0.02 -0.36 -0.55 8.43 7.56 3d1iB1 GLY 150 HA2 0.03 0.04 0.42 -0.51 4.01 4.00 3d1iB1 GLY 150 HA3 0.03 0.08 0.20 -0.51 4.01 3.81 3d1iB1 ALA 151 H -0.01 0.50 -0.16 -0.55 8.40 8.19 3d1iB1 ALA 151 HA -0.02 0.04 0.33 -0.75 4.34 3.93 3d1iB1 ALA 151 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3d1iB1 VAL 152 H -0.06 0.48 -0.18 -0.55 8.24 7.93 3d1iB1 VAL 152 HA 0.04 0.03 0.49 -0.75 4.13 3.95 3d1iB1 VAL 152 HB 0.01 0.06 0.21 -0.04 2.12 2.36 3d1iB1 VAL 152 HG13 0.16 -0.04 -0.07 -0.04 0.97 0.99 3d1iB1 VAL 152 HG23 -0.08 0.02 0.08 -0.04 0.95 0.92 3d1iB1 ARG 153 H 0.07 0.58 -0.06 -0.55 8.46 8.50 3d1iB1 ARG 153 HA 0.13 -0.14 0.49 -0.75 4.34 4.07 3d1iB1 ARG 153 HG2 0.07 0.00 -0.12 -0.04 1.67 1.58 3d1iB1 ARG 153 HG2 0.07 0.00 -0.12 -0.04 1.67 1.58 3d1iB1 ARG 153 HG3 0.07 -0.09 0.07 -0.04 1.67 1.68 3d1iB1 ARG 153 HG3 0.07 -0.09 0.07 -0.04 1.67 1.68 3d1iB1 ARG 153 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 3d1iB1 ARG 153 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 3d1iB1 ARG 153 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 3d1iB1 ARG 153 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 3d1iB1 ARG 153 HB2 0.06 0.15 0.19 -0.04 1.90 2.26 3d1iB1 ARG 153 HB3 0.07 0.00 0.01 -0.04 1.80 1.84 3d1iB1 GLY 154 H 0.02 0.54 -0.30 -0.55 8.43 8.14 3d1iB1 GLY 154 HA2 -0.11 0.13 0.15 -0.51 4.01 3.66 3d1iB1 GLY 154 HA3 -0.03 -0.02 0.65 -0.51 4.01 4.10 3d1iB1 ALA 155 H -0.28 0.50 0.37 -0.55 8.40 8.45 3d1iB1 ALA 155 HA -0.31 0.00 0.39 -0.75 4.34 3.67 3d1iB1 ALA 155 HB3 -0.68 0.03 0.03 -0.04 1.41 0.76 3d1iB1 TRP 156 H -0.30 0.13 -0.17 -0.55 7.97 7.09 3d1iB1 TRP 156 HA -0.15 0.10 0.42 -0.75 4.62 4.24 3d1iB1 TRP 156 HB2 -0.11 -0.01 0.05 -0.04 3.23 3.12 3d1iB1 TRP 156 HB3 -0.13 0.03 0.12 -0.04 3.23 3.21 3d1iB1 TRP 156 HD1 -0.15 -0.04 0.00 -0.04 7.22 6.99 3d1iB1 TRP 156 HE1 -0.29 0.34 0.12 -0.04 10.20 10.32 3d1iB1 TRP 156 HE3 -0.27 0.09 -0.17 -0.04 7.59 7.19 3d1iB1 TRP 156 HZ2 -1.68 0.02 -0.30 -0.04 7.44 5.43 3d1iB1 TRP 156 HZ3 -0.57 0.02 -0.35 -0.04 7.13 6.19 3d1iB1 TRP 156 HH2 -3.26 -0.03 -0.17 -0.04 7.19 3.70 3d1iB1 THR 157 H -0.02 0.37 -0.45 -0.55 8.28 7.64 3d1iB1 THR 157 HA 0.06 0.09 0.68 -0.75 4.39 4.46 3d1iB1 THR 157 HB 0.04 -0.08 0.07 -0.04 4.32 4.30 3d1iB1 THR 157 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 3d1iB1 VAL 158 H -0.07 0.42 -0.16 -0.55 8.24 7.89 3d1iB1 VAL 158 HA 0.06 0.12 0.91 -0.75 4.13 4.47 3d1iB1 VAL 158 HB 0.22 -0.13 0.15 -0.04 2.12 2.31 3d1iB1 VAL 158 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 3d1iB1 VAL 158 HG23 0.03 0.03 -0.06 -0.04 0.95 0.91 3d1iB1 LEU 159 H -0.09 0.24 0.10 -0.55 8.37 8.07 3d1iB1 LEU 159 HA -0.13 0.15 0.95 -0.75 4.35 4.57 3d1iB1 LEU 159 HB2 -0.50 -0.02 -0.10 -0.04 1.64 0.98 3d1iB1 LEU 159 HB3 -0.25 0.07 -0.05 -0.04 1.64 1.37 3d1iB1 LEU 159 HG -0.49 0.09 -0.07 -0.04 1.64 1.12 3d1iB1 LEU 159 HD13 -0.76 -0.03 -0.15 -0.04 0.93 -0.05 3d1iB1 LEU 159 HD23 -0.80 -0.02 -0.33 -0.04 0.89 -0.31 3d1iB1 THR 160 H -0.01 0.69 0.27 -0.55 8.28 8.69 3d1iB1 THR 160 HA 0.10 0.15 0.80 -0.75 4.39 4.69 3d1iB1 THR 160 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 3d1iB1 THR 160 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 3d1iB1 ASP 161 H 0.02 0.22 0.12 -0.55 8.40 8.21 3d1iB1 ASP 161 HA 0.13 0.22 0.77 -0.75 4.63 4.99 3d1iB1 ASP 161 HB2 -0.01 0.04 -0.09 -0.04 2.71 2.61 3d1iB1 ASP 161 HB3 -0.08 -0.02 0.10 -0.04 2.70 2.66 3d1iB1 ALA 162 H -0.38 0.68 0.25 -0.55 8.40 8.40 3d1iB1 ALA 162 HA -0.15 0.02 0.36 -0.75 4.34 3.82 3d1iB1 ALA 162 HB3 -0.68 0.02 0.12 -0.04 1.41 0.82 3d1iB1 ASP 163 H -0.25 0.07 -0.46 -0.55 8.40 7.22 3d1iB1 ASP 163 HA -0.01 0.16 0.67 -0.75 4.63 4.70 3d1iB1 ASP 163 HB2 0.21 0.14 -0.15 -0.04 2.71 2.87 3d1iB1 ASP 163 HB3 0.18 0.01 0.06 -0.04 2.70 2.91 3d1iB1 PRO 164 HA -0.08 0.10 0.41 -0.51 4.44 4.36 3d1iB1 PRO 164 HB2 -0.04 0.00 0.02 -0.04 2.28 2.22 3d1iB1 PRO 164 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 3d1iB1 PRO 164 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 3d1iB1 PRO 164 HG3 -0.08 0.03 0.07 -0.04 2.03 2.01 3d1iB1 PRO 164 HD2 -0.03 0.07 0.12 -0.04 3.68 3.80 3d1iB1 PRO 164 HD3 -0.06 0.37 -0.13 -0.04 3.65 3.79 3d1iB1 GLU 165 H -0.00 0.03 -0.47 -0.55 8.60 7.62 3d1iB1 GLU 165 HA -0.00 0.12 0.36 -0.75 4.29 4.02 3d1iB1 GLU 165 HB2 0.01 0.00 -0.03 -0.04 2.09 2.04 3d1iB1 GLU 165 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 3d1iB1 GLU 165 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.28 3d1iB1 GLU 165 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 3d1iB1 SER 166 H 0.02 0.50 -0.22 -0.55 8.46 8.22 3d1iB1 SER 166 HA 0.03 0.12 0.83 -0.75 4.49 4.71 3d1iB1 SER 166 HB2 0.04 -0.15 0.09 -0.04 3.95 3.89 3d1iB1 SER 166 HB3 0.04 0.02 -0.08 -0.04 3.93 3.86 3d1iB1 SER 167 H 0.04 0.10 0.10 -0.55 8.46 8.15 3d1iB1 SER 167 HA 0.05 0.26 0.80 -0.75 4.49 4.85 3d1iB1 SER 167 HB2 0.09 -0.14 0.12 -0.04 3.95 3.97 3d1iB1 SER 167 HB3 0.05 0.11 -0.12 -0.04 3.93 3.93 3d1iB1 ASP 168 H 0.05 0.06 -0.01 -0.55 8.40 7.95 3d1iB1 ASP 168 HA 0.05 0.07 0.70 -0.75 4.63 4.70 3d1iB1 ASP 168 HB2 0.01 0.13 -0.03 -0.04 2.71 2.79 3d1iB1 ASP 168 HB3 0.02 -0.03 0.06 -0.04 2.70 2.72 3d1iB1 GLN 169 H 0.04 0.11 0.17 -0.55 8.47 8.25 3d1iB1 GLN 169 HA 0.07 0.10 0.65 -0.75 4.36 4.42 3d1iB1 GLN 169 HB2 0.02 -0.04 0.23 -0.04 2.15 2.32 3d1iB1 GLN 169 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 3d1iB1 GLN 169 HG2 0.09 -0.15 0.06 -0.04 2.40 2.35 3d1iB1 GLN 169 HG3 0.02 0.11 0.12 -0.04 2.39 2.60 3d1iB1 GLN 169 HE21 -0.13 0.30 0.05 -0.04 6.97 7.15 3d1iB1 GLN 169 HE22 -0.40 0.28 0.20 -0.04 7.69 7.74 3d1iB1 ARG 170 H 0.07 0.35 0.13 -0.55 8.46 8.46 3d1iB1 ARG 170 HA -0.08 0.08 0.37 -0.75 4.34 3.96 3d1iB1 ARG 170 HB2 -0.20 -0.02 0.06 -0.04 1.90 1.70 3d1iB1 ARG 170 HB3 -0.11 0.03 -0.22 -0.04 1.80 1.45 3d1iB1 ARG 170 HG2 -0.19 0.01 -0.22 -0.04 1.67 1.23 3d1iB1 ARG 170 HG3 -0.77 0.05 -0.50 -0.04 1.67 0.41 3d1iB1 ARG 170 HD2 -0.36 0.07 -0.11 -0.04 3.22 2.79 3d1iB1 ARG 170 HD3 -0.19 -0.06 -0.12 -0.04 3.22 2.81 3d1iB1 ARG 171 H -0.14 0.13 0.07 -0.55 8.46 7.97 3d1iB1 ARG 171 HA -0.02 0.05 0.74 -0.75 4.34 4.36 3d1iB1 ARG 171 HB2 -0.10 -0.05 0.11 -0.04 1.90 1.83 3d1iB1 ARG 171 HB3 -0.06 0.20 -0.03 -0.04 1.80 1.87 3d1iB1 ARG 171 HG2 -0.11 -0.08 -0.18 -0.04 1.67 1.26 3d1iB1 ARG 171 HG3 -0.11 -0.11 -0.06 -0.04 1.67 1.35 3d1iB1 ARG 171 HD2 -0.14 0.15 0.07 -0.04 3.22 3.26 3d1iB1 ARG 171 HD3 -0.16 -0.05 0.05 -0.04 3.22 3.01 3d1iB1 PHE 172 H 0.25 0.85 0.39 -0.55 8.34 9.28 3d1iB1 PHE 172 HA -0.03 0.10 0.77 -0.75 4.62 4.71 3d1iB1 PHE 172 HB2 -0.05 0.10 -0.11 -0.04 3.15 3.05 3d1iB1 PHE 172 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.93 3d1iB1 PHE 172 HD2 -0.06 0.09 -0.04 -0.04 7.28 7.22 3d1iB1 PHE 172 HE2 -0.08 0.00 -0.09 -0.04 7.38 7.17 3d1iB1 PHE 172 HZ -0.08 -0.01 -0.09 -0.04 7.32 7.10 3d1iB1 LEU 173 H 0.09 0.31 0.14 -0.55 8.37 8.36 3d1iB1 LEU 173 HA 0.07 0.14 0.74 -0.75 4.35 4.54 3d1iB1 LEU 173 HB2 0.07 -0.01 -0.09 -0.04 1.64 1.58 3d1iB1 LEU 173 HB3 0.08 -0.07 -0.04 -0.04 1.64 1.56 3d1iB1 LEU 173 HG 0.09 0.05 -0.18 -0.04 1.64 1.57 3d1iB1 LEU 173 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.93 3d1iB1 LEU 173 HD23 0.08 0.05 -0.01 -0.04 0.89 0.97 3d1iB1 SER 174 H 0.05 0.14 0.07 -0.55 8.46 8.17 3d1iB1 SER 174 HA 0.02 0.09 0.14 -0.75 4.49 3.99 3d1iB1 SER 174 HB2 0.05 0.03 0.01 -0.04 3.95 4.00 3d1iB1 SER 174 HB3 0.04 0.02 0.08 -0.04 3.93 4.02 3d1iB1 GLN 175 H 0.09 0.05 -0.19 -0.55 8.47 7.89 3d1iB1 GLN 175 HA 0.29 0.23 0.82 -0.75 4.36 4.95 3d1iB1 GLN 175 HB2 0.14 -0.04 0.16 -0.04 2.15 2.37 3d1iB1 GLN 175 HB3 0.24 0.06 0.16 -0.04 2.02 2.43 3d1iB1 GLN 175 HG2 0.10 -0.11 -0.13 -0.04 2.40 2.22 3d1iB1 GLN 175 HG3 0.09 0.00 0.00 -0.04 2.39 2.44 3d1iB1 GLN 175 HE21 0.09 -0.08 -0.14 -0.04 6.97 6.80 3d1iB1 GLN 175 HE22 0.12 0.01 -0.05 -0.04 7.69 7.73 3d1iB1 THR 176 H -0.05 0.42 -0.32 -0.55 8.28 7.79 3d1iB1 THR 176 HA -0.05 0.20 0.64 -0.75 4.39 4.42 3d1iB1 THR 176 HB -0.06 0.01 0.19 -0.04 4.32 4.42 3d1iB1 THR 176 HG23 0.05 -0.05 -0.30 -0.04 1.22 0.88 3d1iB1 ALA 177 H -0.26 0.49 0.35 -0.55 8.40 8.44 3d1iB1 ALA 177 HA -0.42 0.18 0.66 -0.75 4.34 4.00 3d1iB1 ALA 177 HB3 -0.51 0.01 0.09 -0.04 1.41 0.96 3d1iB1 THR 178 H -0.16 0.20 -0.01 -0.55 8.28 7.75 3d1iB1 THR 178 HA -0.13 0.16 0.58 -0.75 4.39 4.24 3d1iB1 THR 178 HB -0.06 0.03 0.11 -0.04 4.32 4.35 3d1iB1 THR 178 HG23 -0.06 -0.04 -0.52 -0.04 1.22 0.56 3d1iB1 ALA 179 H -0.12 0.55 0.05 -0.55 8.40 8.33 3d1iB1 ALA 179 HA -0.05 0.04 0.49 -0.75 4.34 4.07 3d1iB1 ALA 179 HB3 -0.00 -0.04 0.08 -0.04 1.41 1.41 3d1iB1 ALA 180 H -0.27 0.47 0.03 -0.55 8.40 8.07 3d1iB1 ALA 180 HA -0.01 -0.02 0.46 -0.75 4.34 4.01 3d1iB1 ALA 180 HB3 -0.64 -0.03 0.01 -0.04 1.41 0.72 3d1iB1 ASN 181 H 0.11 0.21 0.32 -0.55 8.53 8.62 3d1iB1 ASN 181 HA 0.12 0.11 0.59 -0.75 4.76 4.83 3d1iB1 ASN 181 HB2 0.12 0.06 0.23 -0.04 2.88 3.24 3d1iB1 ASN 181 HB3 0.07 0.18 -0.03 -0.04 2.79 2.97 3d1iB1 ASN 181 HD21 0.09 0.17 0.11 -0.04 7.03 7.36 3d1iB1 ASN 181 HD22 0.14 0.63 0.27 -0.04 7.74 8.74 3d1iB1 PRO 182 HA 0.43 0.03 0.30 -0.51 4.44 4.69 3d1iB1 PRO 182 HB2 0.41 0.04 -0.05 -0.04 2.28 2.63 3d1iB1 PRO 182 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.99 3d1iB1 PRO 182 HG2 0.17 0.10 -0.01 -0.04 2.03 2.25 3d1iB1 PRO 182 HG3 0.21 -0.09 -0.09 -0.04 2.03 2.02 3d1iB1 PRO 182 HD2 0.18 0.29 0.28 -0.04 3.68 4.39 3d1iB1 PRO 182 HD3 0.16 0.11 0.25 -0.04 3.65 4.13 3d1iB1 VAL 183 H 0.20 0.19 -0.28 -0.55 8.24 7.80 3d1iB1 VAL 183 HA 0.11 0.04 0.33 -0.75 4.13 3.85 3d1iB1 VAL 183 HB 0.17 0.05 0.05 -0.04 2.12 2.35 3d1iB1 VAL 183 HG13 0.16 0.03 0.07 -0.04 0.97 1.19 3d1iB1 VAL 183 HG23 0.29 0.04 -0.06 -0.04 0.95 1.19 3d1iB1 CYS 184 H 0.08 0.24 -0.19 -0.55 8.50 8.08 3d1iB1 CYS 184 HA -0.06 0.06 0.31 -0.75 4.58 4.14 3d1iB1 CYS 184 HB2 -0.01 0.07 0.07 -0.04 2.97 3.06 3d1iB1 CYS 184 HB3 -0.09 -0.02 -0.02 -0.04 2.97 2.80 3d1iB1 LEU 185 H -0.16 0.34 -0.44 -0.55 8.37 7.56 3d1iB1 LEU 185 HA -0.49 0.01 0.23 -0.75 4.35 3.35 3d1iB1 LEU 185 HB2 -0.40 0.22 0.06 -0.04 1.64 1.47 3d1iB1 LEU 185 HB3 -0.64 -0.10 -0.01 -0.04 1.64 0.85 3d1iB1 LEU 185 HG -0.81 -0.01 -0.11 -0.04 1.64 0.68 3d1iB1 LEU 185 HD13 -0.40 -0.01 -0.09 -0.04 0.93 0.39 3d1iB1 LEU 185 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.82 3d1iB1 ASN 186 H -0.26 0.54 -0.32 -0.55 8.53 7.94 3d1iB1 ASN 186 HA -0.06 0.07 0.37 -0.75 4.76 4.38 3d1iB1 ASN 186 HB2 -0.14 0.24 0.13 -0.04 2.88 3.07 3d1iB1 ASN 186 HB3 -0.12 -0.13 0.11 -0.04 2.79 2.62 3d1iB1 ASN 186 HD21 -0.34 0.26 0.16 -0.04 7.03 7.07 3d1iB1 ASN 186 HD22 -1.75 -0.06 -0.09 -0.04 7.74 5.80 3d1iB1 CYS 187 H -0.22 0.49 -0.31 -0.55 8.50 7.92 3d1iB1 CYS 187 HA -0.15 0.11 0.75 -0.75 4.58 4.54 3d1iB1 CYS 187 HB2 -0.24 0.14 0.10 -0.04 2.97 2.93 3d1iB1 CYS 187 HB3 -0.24 -0.05 0.20 -0.04 2.97 2.85 3d1iB1 LYS 188 H -0.23 0.46 -0.13 -0.55 8.42 7.96 3d1iB1 LYS 188 HA -0.21 0.12 0.80 -0.75 4.32 4.27 3d1iB1 LYS 188 HB2 -0.41 0.05 0.01 -0.04 1.87 1.48 3d1iB1 LYS 188 HB3 -0.34 -0.11 -0.09 -0.04 1.79 1.21 3d1iB1 LYS 188 HG2 -0.43 0.15 -0.24 -0.04 1.46 0.90 3d1iB1 LYS 188 HG3 -0.75 -0.04 -0.13 -0.04 1.46 0.50 3d1iB1 LYS 188 HD2 -0.18 0.08 -0.08 -0.04 1.69 1.47 3d1iB1 LYS 188 HD3 -0.21 0.19 -0.16 -0.04 1.68 1.46 3d1iB1 LYS 188 HE2 -0.23 0.08 -0.12 -0.04 2.99 2.67 3d1iB1 LYS 188 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.79 3d1iB1 THR 189 H -0.16 0.60 0.27 -0.55 8.28 8.44 3d1iB1 THR 189 HA -0.13 -0.02 0.64 -0.75 4.39 4.12 3d1iB1 THR 189 HB -0.17 0.15 -0.15 -0.04 4.32 4.10 3d1iB1 THR 189 HG23 -0.15 0.02 -0.10 -0.04 1.22 0.94 3d1iB1 GLN 190 H -0.09 0.14 0.10 -0.55 8.47 8.07 3d1iB1 GLN 190 HA -0.28 0.20 0.37 -0.75 4.36 3.89 3d1iB1 GLN 190 HB2 -0.08 -0.05 0.05 -0.04 2.15 2.04 3d1iB1 GLN 190 HB3 0.07 0.00 0.19 -0.04 2.02 2.24 3d1iB1 GLN 190 HG2 -0.11 0.13 -0.23 -0.04 2.40 2.14 3d1iB1 GLN 190 HG3 -0.07 -0.02 -0.02 -0.04 2.39 2.24 3d1iB1 GLN 190 HE21 -0.10 0.37 0.19 -0.04 6.97 7.39 3d1iB1 GLN 190 HE22 -0.15 -0.11 0.11 -0.04 7.69 7.50 3d1iB1 ASP 191 H 0.10 0.14 0.09 -0.55 8.40 8.18 3d1iB1 ASP 191 HA 0.24 0.10 0.55 -0.75 4.63 4.77 3d1iB1 ASP 191 HB2 0.11 0.00 0.10 -0.04 2.71 2.89 3d1iB1 ASP 191 HB3 0.16 0.17 0.10 -0.04 2.70 3.09 3d1iB1 HIS 192 H 0.31 0.05 -0.50 -0.55 8.41 7.72 3d1iB1 HIS 192 HA 0.31 0.18 0.47 -0.75 4.63 4.83 3d1iB1 HIS 192 HB2 0.53 0.01 -0.03 -0.04 3.26 3.73 3d1iB1 HIS 192 HB3 0.32 0.05 -0.10 -0.04 3.20 3.42 3d1iB1 HIS 192 HD2 -0.25 -0.01 -0.21 -0.04 6.97 6.46 3d1iB1 HIS 192 HE1 -0.25 0.47 -0.17 -0.04 7.75 7.75 3d1iB1 ILE 193 H -0.02 0.51 -0.49 -0.55 8.25 7.70 3d1iB1 ILE 193 HA -0.12 0.05 0.24 -0.75 4.18 3.59 3d1iB1 ILE 193 HB 0.00 0.07 0.15 -0.04 1.89 2.07 3d1iB1 ILE 193 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 3d1iB1 ILE 193 HG13 -0.02 0.00 0.12 -0.04 1.21 1.27 3d1iB1 ILE 193 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 3d1iB1 ILE 193 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 3d1iB1 LEU 194 H 0.13 0.13 -0.40 -0.55 8.37 7.68 3d1iB1 LEU 194 HA 0.21 0.15 0.71 -0.75 4.35 4.67 3d1iB1 LEU 194 HB2 0.11 0.03 -0.01 -0.04 1.64 1.73 3d1iB1 LEU 194 HB3 0.12 0.02 0.11 -0.04 1.64 1.85 3d1iB1 LEU 194 HG -0.00 -0.06 -0.12 -0.04 1.64 1.42 3d1iB1 LEU 194 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 3d1iB1 LEU 194 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 3d1iB1 ASP 195 H 0.33 0.66 -0.20 -0.55 8.40 8.64 3d1iB1 ASP 195 HA 0.32 0.22 0.86 -0.75 4.63 5.27 3d1iB1 ASP 195 HB2 0.58 0.02 0.08 -0.04 2.71 3.34 3d1iB1 ASP 195 HB3 0.34 -0.13 0.21 -0.04 2.70 3.09 3d1iB1 TRP 196 H 0.33 0.29 -0.17 -0.55 7.97 7.87 3d1iB1 TRP 196 HA 0.15 0.29 0.83 -0.75 4.62 5.14 3d1iB1 TRP 196 HB2 0.43 -0.04 -0.21 -0.04 3.23 3.36 3d1iB1 TRP 196 HB3 0.16 0.02 -0.01 -0.04 3.23 3.37 3d1iB1 TRP 196 HD1 0.00 -0.06 -0.26 -0.04 7.22 6.87 3d1iB1 TRP 196 HE1 -0.00 -0.19 -0.10 -0.04 10.20 9.87 3d1iB1 TRP 196 HE3 -0.00 -0.00 -0.33 -0.04 7.59 7.21 3d1iB1 TRP 196 HZ2 0.02 0.05 -0.26 -0.04 7.44 7.21 3d1iB1 TRP 196 HZ3 -0.19 0.05 -0.38 -0.04 7.13 6.57 3d1iB1 TRP 196 HH2 0.02 -0.03 -0.35 -0.04 7.19 6.79 3d1iB1 ALA 197 H -0.32 0.23 0.12 -0.55 8.40 7.89 3d1iB1 ALA 197 HA -0.82 0.20 0.61 -0.75 4.34 3.58 3d1iB1 ALA 197 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 3d1iB1 TYR 198 H -0.11 0.72 0.43 -0.55 8.29 8.78 3d1iB1 TYR 198 HA -0.02 -0.06 0.50 -0.75 4.56 4.24 3d1iB1 TYR 198 HB2 -0.07 -0.04 0.07 -0.04 3.06 2.98 3d1iB1 TYR 198 HB3 -0.06 0.05 0.06 -0.04 2.98 2.98 3d1iB1 TYR 198 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.07 3d1iB1 TYR 198 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 3d1iB1 MET 199 H -0.17 0.06 0.21 -0.55 8.47 8.03 3d1iB1 MET 199 HA -0.12 -0.04 0.32 -0.75 4.52 3.93 3d1iB1 MET 199 HB2 -0.21 0.16 0.09 -0.04 2.15 2.15 3d1iB1 MET 199 HB3 -0.16 0.08 0.16 -0.04 2.03 2.07 3d1iB1 MET 199 HG2 -1.20 -0.12 -0.31 -0.04 2.63 0.96 3d1iB1 MET 199 HG3 -0.32 0.05 -0.08 -0.04 2.56 2.18 3d1iB1 MET 199 HE3 -0.12 0.02 0.06 -0.04 2.10 2.02 3d1iB1 GLY 200 H -0.67 0.78 -0.36 -0.55 8.43 7.63 3d1iB1 GLY 200 HA2 -2.07 0.05 0.32 -0.51 4.01 1.80 3d1iB1 GLY 200 HA3 -0.97 0.02 0.63 -0.51 4.01 3.18 3d1iB1 ASP 201 H -0.28 0.28 -0.26 -0.55 8.40 7.60 3d1iB1 ASP 201 HA -0.12 0.03 0.48 -0.75 4.63 4.26 3d1iB1 ASP 201 HB2 -0.05 0.05 0.02 -0.04 2.71 2.69 3d1iB1 ASP 201 HB3 -0.03 0.05 0.04 -0.04 2.70 2.73 3d1iB1 GLU 202 H -0.06 0.08 0.14 -0.55 8.60 8.22 3d1iB1 GLU 202 HA -0.04 0.06 0.50 -0.75 4.29 4.05 3d1iB1 GLU 202 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.10 3d1iB1 GLU 202 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 3d1iB1 GLU 202 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.36 3d1iB1 GLU 202 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 3d1iB1 HIS 203 H 0.06 0.31 0.13 -0.55 8.41 8.36 3d1iB1 HIS 203 HA 0.01 0.08 0.60 -0.75 4.63 4.57 3d1iB1 HIS 203 HB2 0.04 0.19 -0.33 -0.04 3.26 3.12 3d1iB1 HIS 203 HB3 0.14 -0.09 -0.01 -0.04 3.20 3.20 3d1iB1 HIS 203 HD2 0.13 0.06 0.08 -0.04 6.97 7.19 3d1iB1 HIS 203 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.72 3d1iB1 GLU 204 H -0.16 0.19 0.12 -0.55 8.60 8.21 3d1iB1 GLU 204 HA 0.01 0.10 0.32 -0.75 4.29 3.97 3d1iB1 GLU 204 HB2 -0.02 0.03 0.05 -0.04 2.09 2.12 3d1iB1 GLU 204 HB3 -0.05 -0.00 0.11 -0.04 1.99 2.00 3d1iB1 GLU 204 HG2 -0.15 -0.04 0.10 -0.04 2.34 2.21 3d1iB1 GLU 204 HG3 0.04 0.03 -0.13 -0.04 2.34 2.24 3d1iB1 ALA 205 H 0.70 0.01 -0.36 -0.55 8.40 8.20 3d1iB1 ALA 205 HA -0.09 0.14 0.51 -0.75 4.34 4.14 3d1iB1 ALA 205 HB3 -0.50 -0.01 -0.00 -0.04 1.41 0.86 3d1iB1 ALA 206 H 0.14 0.42 -0.37 -0.55 8.40 8.04 3d1iB1 ALA 206 HA 0.22 0.07 0.52 -0.75 4.34 4.39 3d1iB1 ALA 206 HB3 0.17 0.05 0.01 -0.04 1.41 1.59 3d1iB1 LYS 207 H -0.04 0.18 0.24 -0.55 8.42 8.24 3d1iB1 LYS 207 HA -0.33 0.05 0.53 -0.75 4.32 3.82 3d1iB1 LYS 207 HB2 -0.28 0.02 0.15 -0.04 1.87 1.72 3d1iB1 LYS 207 HB3 -0.58 0.01 0.19 -0.04 1.79 1.38 3d1iB1 LYS 207 HG2 -2.17 -0.03 -0.10 -0.04 1.46 -0.88 3d1iB1 LYS 207 HG3 -0.64 -0.01 0.06 -0.04 1.46 0.83 3d1iB1 LYS 207 HD2 -0.17 0.01 0.03 -0.04 1.69 1.51 3d1iB1 LYS 207 HD3 -0.15 -0.01 0.01 -0.04 1.68 1.49 3d1iB1 LYS 207 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.78 3d1iB1 LYS 207 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 3d1iB1 TRP 208 H 0.09 0.57 0.12 -0.55 7.97 8.20 3d1iB1 TRP 208 HA -0.06 0.09 0.84 -0.75 4.62 4.74 3d1iB1 TRP 208 HB2 0.15 0.04 -0.07 -0.04 3.23 3.31 3d1iB1 TRP 208 HB3 -0.59 -0.04 -0.03 -0.04 3.23 2.53 3d1iB1 TRP 208 HD1 0.36 -0.03 -0.07 -0.04 7.22 7.45 3d1iB1 TRP 208 HE1 0.28 0.03 -0.05 -0.04 10.20 10.41 3d1iB1 TRP 208 HE3 -0.07 -0.05 0.00 -0.04 7.59 7.44 3d1iB1 TRP 208 HZ2 0.16 0.03 -0.08 -0.04 7.44 7.51 3d1iB1 TRP 208 HZ3 0.10 -0.08 -0.06 -0.04 7.13 7.05 3d1iB1 TRP 208 HH2 0.11 0.01 -0.27 -0.04 7.19 7.01 3d1iB1 SER 209 H 0.16 0.20 0.19 -0.55 8.46 8.47 3d1iB1 SER 209 HA -0.74 0.14 0.63 -0.75 4.49 3.76 3d1iB1 SER 209 HB2 -0.23 0.26 -0.13 -0.04 3.95 3.81 3d1iB1 SER 209 HB3 -0.11 0.10 -0.44 -0.04 3.93 3.44 3d1iB1 ARG 210 H -0.28 0.78 0.24 -0.55 8.46 8.64 3d1iB1 ARG 210 HA 0.23 -0.04 0.39 -0.75 4.34 4.17 3d1iB1 ARG 210 HB2 -0.01 0.02 0.01 -0.04 1.90 1.87 3d1iB1 ARG 210 HB3 0.08 0.00 0.05 -0.04 1.80 1.89 3d1iB1 ARG 210 HG2 0.20 -0.13 0.03 -0.04 1.67 1.72 3d1iB1 ARG 210 HG3 -0.14 0.12 0.06 -0.04 1.67 1.67 3d1iB1 ARG 210 HD2 0.07 -0.05 -0.10 -0.04 3.22 3.10 3d1iB1 ARG 210 HD3 0.04 0.08 -0.04 -0.04 3.22 3.27 3d1iB1 THR 211 H 0.00 0.06 -0.37 -0.55 8.28 7.42 3d1iB1 THR 211 HA 0.06 0.12 0.53 -0.75 4.39 4.35 3d1iB1 THR 211 HB 0.03 0.00 0.11 -0.04 4.32 4.42 3d1iB1 THR 211 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 3d1iB1 SER 212 H 0.12 0.35 -0.34 -0.55 8.46 8.03 3d1iB1 SER 212 HA 0.17 0.05 0.38 -0.75 4.49 4.33 3d1iB1 SER 212 HB2 0.17 0.05 -0.03 -0.04 3.95 4.11 3d1iB1 SER 212 HB3 0.48 0.02 0.03 -0.04 3.93 4.42 3d1iB1 GLU 213 H 0.24 0.14 0.16 -0.55 8.60 8.58 3d1iB1 GLU 213 HA 0.14 0.12 0.68 -0.75 4.29 4.48 3d1iB1 GLU 213 HB2 0.21 -0.01 0.25 -0.04 2.09 2.50 3d1iB1 GLU 213 HB3 0.15 0.04 0.15 -0.04 1.99 2.28 3d1iB1 GLU 213 HG2 0.11 0.05 0.07 -0.04 2.34 2.53 3d1iB1 GLU 213 HG3 0.11 0.02 0.08 -0.04 2.34 2.50 3d1iB1 VAL 214 H 0.16 0.29 0.22 -0.55 8.24 8.35 3d1iB1 VAL 214 HA 0.27 0.02 0.21 -0.75 4.13 3.88 3d1iB1 VAL 214 HB 0.19 0.07 0.04 -0.04 2.12 2.39 3d1iB1 VAL 214 HG13 0.16 0.09 -0.10 -0.04 0.97 1.07 3d1iB1 VAL 214 HG23 0.36 -0.02 -0.31 -0.04 0.95 0.94 3d1iB1 VAL 215 H 0.19 0.15 -0.22 -0.55 8.24 7.81 3d1iB1 VAL 215 HA 0.27 0.08 0.39 -0.75 4.13 4.12 3d1iB1 VAL 215 HB 0.11 0.19 -0.02 -0.04 2.12 2.37 3d1iB1 VAL 215 HG13 0.06 0.02 -0.14 -0.04 0.97 0.86 3d1iB1 VAL 215 HG23 0.14 0.01 -0.17 -0.04 0.95 0.90 3d1iB1 GLU 216 H 0.15 0.12 -0.19 -0.55 8.60 8.13 3d1iB1 GLU 216 HA 0.08 0.11 0.51 -0.75 4.29 4.24 3d1iB1 GLU 216 HB2 0.37 0.07 0.11 -0.04 2.09 2.59 3d1iB1 GLU 216 HB3 0.43 0.02 -0.01 -0.04 1.99 2.38 3d1iB1 GLU 216 HG2 0.14 0.00 0.06 -0.04 2.34 2.49 3d1iB1 GLU 216 HG2 0.14 0.00 0.06 -0.04 2.34 2.49 3d1iB1 GLU 216 HG3 0.18 0.00 0.04 -0.04 2.34 2.53 3d1iB1 GLU 216 HG3 0.18 0.00 0.04 -0.04 2.34 2.53 3d1iB1 PHE 217 H -0.01 0.40 -0.19 -0.55 8.34 7.99 3d1iB1 PHE 217 HA -2.15 0.03 0.36 -0.75 4.62 2.11 3d1iB1 PHE 217 HB2 -0.61 -0.00 -0.02 -0.04 3.15 2.48 3d1iB1 PHE 217 HB3 -0.27 0.10 0.07 -0.04 3.06 2.92 3d1iB1 PHE 217 HD2 -1.25 -0.00 -0.05 -0.04 7.28 5.94 3d1iB1 PHE 217 HE2 -0.42 0.09 -0.05 -0.04 7.38 6.96 3d1iB1 PHE 217 HZ -1.19 -0.03 -0.15 -0.04 7.32 5.92 3d1iB1 ALA 218 H -0.01 0.66 -0.14 -0.55 8.40 8.37 3d1iB1 ALA 218 HA -0.01 -0.07 0.27 -0.75 4.34 3.77 3d1iB1 ALA 218 HB3 -0.18 0.05 0.04 -0.04 1.41 1.28 3d1iB1 ARG 219 H -0.19 0.39 -0.43 -0.55 8.46 7.68 3d1iB1 ARG 219 HA -0.94 0.01 0.33 -0.75 4.34 2.98 3d1iB1 ARG 219 HB2 -0.18 0.15 0.08 -0.04 1.90 1.91 3d1iB1 ARG 219 HB3 -0.44 -0.07 0.08 -0.04 1.80 1.33 3d1iB1 ARG 219 HG2 -0.75 -0.07 0.01 -0.04 1.67 0.81 3d1iB1 ARG 219 HG3 -0.32 0.14 0.06 -0.04 1.67 1.51 3d1iB1 ARG 219 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.06 3d1iB1 ARG 219 HD3 -0.20 -0.04 0.00 -0.04 3.22 2.94 3d1iB1 ASP 220 H -0.11 0.53 -0.48 -0.55 8.40 7.79 3d1iB1 ASP 220 HA 0.07 0.06 0.60 -0.75 4.63 4.60 3d1iB1 ASP 220 HB2 0.29 0.07 0.06 -0.04 2.71 3.09 3d1iB1 ASP 220 HB3 0.11 0.02 0.03 -0.04 2.70 2.82 3d1iB1 LEU 221 H 0.12 0.59 -0.25 -0.55 8.37 8.28 3d1iB1 LEU 221 HA 0.01 -0.01 0.65 -0.75 4.35 4.25 3d1iB1 LEU 221 HB2 0.07 0.17 0.05 -0.04 1.64 1.88 3d1iB1 LEU 221 HB3 -0.12 -0.15 -0.03 -0.04 1.64 1.30 3d1iB1 LEU 221 HG -0.46 0.29 -0.18 -0.04 1.64 1.25 3d1iB1 LEU 221 HD13 -1.12 -0.03 -0.17 -0.04 0.93 -0.43 3d1iB1 LEU 221 HD23 -0.11 -0.02 -0.25 -0.04 0.89 0.47 3d1iB1 ASN 222 H -0.11 -0.07 0.21 -0.55 8.53 8.01 3d1iB1 ASN 222 HA -0.18 0.09 1.02 -0.75 4.76 4.94 3d1iB1 ASN 222 HB2 -0.76 -0.04 0.10 -0.04 2.88 2.14 3d1iB1 ASN 222 HB3 -0.54 0.03 0.06 -0.04 2.79 2.30 3d1iB1 ASN 222 HD21 0.18 0.00 -0.00 -0.04 7.03 7.16 3d1iB1 ASN 222 HD21 0.18 0.00 -0.00 -0.04 7.03 7.16 3d1iB1 ASN 222 HD22 0.24 0.12 -0.16 -0.04 7.74 7.89 3d1iB1 ASN 222 HD22 0.24 0.12 -0.16 -0.04 7.74 7.89 3d1iB1 HIS 223 H -0.18 -0.05 0.24 -0.55 8.41 7.87 3d1iB1 HIS 223 HA -0.05 0.41 0.69 -0.75 4.63 4.92 3d1iB1 HIS 223 HB2 -0.04 -0.13 0.05 -0.04 3.26 3.10 3d1iB1 HIS 223 HB3 -0.02 0.12 0.09 -0.04 3.20 3.34 3d1iB1 HIS 223 HD2 0.06 -0.04 -0.07 -0.04 6.97 6.87 3d1iB1 HIS 223 HE1 0.04 0.24 0.09 -0.04 7.75 8.07 3d1iB1 PRO 224 HA -0.11 0.37 0.70 -0.51 4.44 4.88 3d1iB1 PRO 224 HB2 0.01 0.12 -0.01 -0.04 2.28 2.36 3d1iB1 PRO 224 HB3 -0.07 -0.21 0.12 -0.04 2.02 1.81 3d1iB1 PRO 224 HG2 0.11 -0.01 0.06 -0.04 2.03 2.14 3d1iB1 PRO 224 HG3 -0.03 0.26 0.11 -0.04 2.03 2.33 3d1iB1 PRO 224 HD2 0.10 0.07 0.32 -0.04 3.68 4.12 3d1iB1 PRO 224 HD3 -0.01 0.33 0.29 -0.04 3.65 4.22 3d1iB1 LEU 225 H -0.14 0.37 0.06 -0.55 8.37 8.12 3d1iB1 LEU 225 HA -0.22 -0.03 0.20 -0.75 4.35 3.55 3d1iB1 LEU 225 HB2 -0.17 0.04 0.01 -0.04 1.64 1.48 3d1iB1 LEU 225 HB3 0.01 0.03 -0.11 -0.04 1.64 1.54 3d1iB1 LEU 225 HG -0.36 -0.00 -0.04 -0.04 1.64 1.19 3d1iB1 LEU 225 HD13 -0.24 0.02 -0.16 -0.04 0.93 0.51 3d1iB1 LEU 225 HD23 -0.42 -0.00 -0.02 -0.04 0.89 0.41 3d1iB1 ASN 226 H -0.33 -0.08 -0.12 -0.55 8.53 7.45 3d1iB1 ASN 226 HA -0.38 0.14 0.21 -0.75 4.76 3.97 3d1iB1 ASN 226 HB2 -1.39 -0.07 -0.03 -0.04 2.88 1.35 3d1iB1 ASN 226 HB3 -1.30 0.09 0.03 -0.04 2.79 1.56 3d1iB1 ASN 226 HD21 -0.10 0.40 0.08 -0.04 7.03 7.37 3d1iB1 ASN 226 HD22 0.09 -0.16 -0.01 -0.04 7.74 7.61 3d1iB1 CYS 227 H -0.32 0.14 0.17 -0.55 8.50 7.94 3d1iB1 CYS 227 HA -0.23 0.13 0.36 -0.75 4.58 4.09 3d1iB1 CYS 227 HB2 -0.02 -0.01 0.07 -0.04 2.97 2.97 3d1iB1 CYS 227 HB3 0.01 0.03 0.03 -0.04 2.97 3.00 3d1iB1 PHE 228 H -0.52 0.04 -0.35 -0.55 8.34 6.97 3d1iB1 PHE 228 HA 0.01 0.30 0.45 -0.75 4.62 4.63 3d1iB1 PHE 228 HB2 -0.04 0.03 0.10 -0.04 3.15 3.21 3d1iB1 PHE 228 HB3 -0.03 0.00 0.02 -0.04 3.06 3.00 3d1iB1 PHE 228 HD2 -0.06 0.02 -0.21 -0.04 7.28 6.99 3d1iB1 PHE 228 HE2 -0.06 0.05 -0.01 -0.04 7.38 7.32 3d1iB1 PHE 228 HZ -0.02 0.01 -0.12 -0.04 7.32 7.14 3d1iB1 MET 229 H -0.34 0.59 -0.50 -0.55 8.47 7.67 3d1iB1 MET 229 HA -0.01 0.01 0.44 -0.75 4.52 4.21 3d1iB1 MET 229 HB2 -0.22 0.16 -0.04 -0.04 2.15 2.01 3d1iB1 MET 229 HB3 -0.12 -0.05 0.02 -0.04 2.03 1.83 3d1iB1 MET 229 HG2 -0.15 -0.03 -0.05 -0.04 2.63 2.36 3d1iB1 MET 229 HG3 -0.39 -0.01 -0.05 -0.04 2.56 2.06 3d1iB1 MET 229 HE3 -0.10 0.02 -0.02 -0.04 2.10 1.96 3d1iB1 CYS 230 H -0.17 0.29 -0.26 -0.55 8.50 7.81 3d1iB1 CYS 230 HA -0.12 0.41 0.90 -0.75 4.58 5.01 3d1iB1 CYS 230 HB2 -0.56 0.07 -0.03 -0.04 2.97 2.41 3d1iB1 CYS 230 HB3 -0.34 -0.08 0.08 -0.04 2.97 2.59 3d1iB1 HIS 231 H 0.02 0.17 -0.18 -0.55 8.41 7.86 3d1iB1 HIS 231 HA 0.00 0.25 0.66 -0.75 4.63 4.79 3d1iB1 HIS 231 HB2 0.01 -0.03 -0.05 -0.04 3.26 3.15 3d1iB1 HIS 231 HB3 -0.04 0.07 -0.18 -0.04 3.20 3.01 3d1iB1 HIS 231 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.89 3d1iB1 HIS 231 HE1 0.03 -0.04 -0.08 -0.04 7.75 7.62 3d1iB1 ASP 232 H 0.09 0.71 -0.01 -0.55 8.40 8.63 3d1iB1 ASP 232 HA 0.07 0.17 0.48 -0.75 4.63 4.59 3d1iB1 ASP 232 HB2 0.08 0.16 -0.02 -0.04 2.71 2.89 3d1iB1 ASP 232 HB3 0.06 -0.27 0.07 -0.04 2.70 2.52 3d1iB1 PRO 233 HA 0.08 0.13 0.25 -0.51 4.44 4.40 3d1iB1 PRO 233 HB2 -0.30 0.04 -0.07 -0.04 2.28 1.91 3d1iB1 PRO 233 HB3 -0.09 0.03 0.04 -0.04 2.02 1.97 3d1iB1 PRO 233 HG2 -0.86 -0.02 0.01 -0.04 2.03 1.12 3d1iB1 PRO 233 HG3 -0.37 0.07 0.03 -0.04 2.03 1.71 3d1iB1 PRO 233 HD2 -0.09 0.01 0.18 -0.04 3.68 3.74 3d1iB1 PRO 233 HD3 -0.02 0.29 0.23 -0.04 3.65 4.10 3d1iB1 HIS 234 H -0.09 0.01 -0.35 -0.55 8.41 7.43 3d1iB1 HIS 234 HA 0.32 0.22 0.50 -0.75 4.63 4.92 3d1iB1 HIS 234 HB2 0.14 -0.06 0.00 -0.04 3.26 3.31 3d1iB1 HIS 234 HB3 0.24 0.04 -0.03 -0.04 3.20 3.41 3d1iB1 HIS 234 HD2 0.20 0.08 -0.12 -0.04 6.97 7.08 3d1iB1 HIS 234 HE1 -0.09 0.03 -0.07 -0.04 7.75 7.59 3d1iB1 SER 235 H 0.13 -0.01 -0.12 -0.55 8.46 7.92 3d1iB1 SER 235 HA 0.05 0.27 0.53 -0.75 4.49 4.58 3d1iB1 SER 235 HB2 0.03 0.08 0.10 -0.04 3.95 4.12 3d1iB1 SER 235 HB3 0.09 -0.00 0.01 -0.04 3.93 3.99 3d1iB1 ALA 236 H -0.05 0.29 -0.37 -0.55 8.40 7.72 3d1iB1 ALA 236 HA -0.26 0.20 0.18 -0.75 4.34 3.71 3d1iB1 ALA 236 HB3 -0.70 0.02 0.00 -0.04 1.41 0.69 3d1iB1 GLY 237 H -0.00 -0.12 -0.44 -0.55 8.43 7.32 3d1iB1 GLY 237 HA2 0.01 0.16 0.41 -0.51 4.01 4.08 3d1iB1 GLY 237 HA3 0.03 0.05 0.20 -0.51 4.01 3.78 3d1iB1 PRO 238 HA 0.09 0.30 0.50 -0.51 4.44 4.82 3d1iB1 PRO 238 HB2 0.05 0.01 -0.00 -0.04 2.28 2.30 3d1iB1 PRO 238 HB3 0.07 -0.03 0.10 -0.04 2.02 2.12 3d1iB1 PRO 238 HG2 0.05 0.20 -0.07 -0.04 2.03 2.17 3d1iB1 PRO 238 HG3 0.06 -0.10 -0.31 -0.04 2.03 1.64 3d1iB1 PRO 238 HD2 0.04 0.12 0.15 -0.04 3.68 3.95 3d1iB1 PRO 238 HD3 0.05 0.12 0.16 -0.04 3.65 3.94 3d1iB1 ARG 239 H 0.00 0.64 0.23 -0.55 8.46 8.79 3d1iB1 ARG 239 HA 0.04 0.08 0.80 -0.75 4.34 4.50 3d1iB1 ARG 239 HB2 0.05 0.06 -0.04 -0.04 1.90 1.93 3d1iB1 ARG 239 HB3 0.06 -0.03 -0.38 -0.04 1.80 1.41 3d1iB1 ARG 239 HG2 0.05 -0.10 -0.65 -0.04 1.67 0.94 3d1iB1 ARG 239 HG3 0.04 0.07 -0.76 -0.04 1.67 0.98 3d1iB1 ARG 239 HD2 0.08 0.01 -0.24 -0.04 3.22 3.03 3d1iB1 ARG 239 HD3 0.08 -0.16 -0.22 -0.04 3.22 2.89 3d1iB1 VAL 240 H 0.03 0.62 0.34 -0.55 8.24 8.68 3d1iB1 VAL 240 HA -0.00 0.39 0.67 -0.75 4.13 4.44 3d1iB1 VAL 240 HB -0.01 -0.14 0.17 -0.04 2.12 2.10 3d1iB1 VAL 240 HG13 0.02 0.02 -0.17 -0.04 0.97 0.81 3d1iB1 VAL 240 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3d1iB1 VAL 241 H -0.00 0.20 0.23 -0.55 8.24 8.12 3d1iB1 VAL 241 HA 0.05 0.15 0.88 -0.75 4.13 4.45 3d1iB1 VAL 241 HB 0.05 0.02 0.17 -0.04 2.12 2.32 3d1iB1 VAL 241 HG13 0.10 0.02 -0.18 -0.04 0.97 0.87 3d1iB1 VAL 241 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 3d1iB1 ARG 242 H -0.03 0.06 0.15 -0.55 8.46 8.08 3d1iB1 ARG 242 HA -0.05 0.12 0.42 -0.75 4.34 4.08 3d1iB1 ARG 242 HB2 -0.03 0.11 0.18 -0.04 1.90 2.12 3d1iB1 ARG 242 HB3 -0.08 -0.07 0.22 -0.04 1.80 1.83 3d1iB1 ARG 242 HG2 0.10 0.46 0.11 -0.04 1.67 2.30 3d1iB1 ARG 242 HG3 -0.32 -0.37 -0.15 -0.04 1.67 0.79 3d1iB1 ARG 242 HD2 -0.08 -0.21 0.07 -0.04 3.22 2.95 3d1iB1 ARG 242 HD3 -0.06 0.17 0.06 -0.04 3.22 3.36 3d1iB1 ASP 243 H -0.02 0.24 0.28 -0.55 8.40 8.35 3d1iB1 ASP 243 HA 0.05 0.08 0.29 -0.75 4.63 4.29 3d1iB1 ASP 243 HB2 -0.56 0.00 0.13 -0.04 2.71 2.25 3d1iB1 ASP 243 HB3 0.08 0.12 0.23 -0.04 2.70 3.09 3d1iB1 GLY 244 H -0.36 0.16 -0.14 -0.55 8.43 7.55 3d1iB1 GLY 244 HA2 -0.42 0.12 0.22 -0.51 4.01 3.41 3d1iB1 GLY 244 HA3 -0.89 0.11 0.17 -0.51 4.01 2.89 3d1iB1 LEU 245 H -0.77 0.19 -0.38 -0.55 8.37 6.86 3d1iB1 LEU 245 HA -0.61 0.10 0.50 -0.75 4.35 3.58 3d1iB1 LEU 245 HB2 -0.17 0.08 0.01 -0.04 1.64 1.52 3d1iB1 LEU 245 HB3 -0.22 0.06 0.03 -0.04 1.64 1.47 3d1iB1 LEU 245 HG -0.24 -0.06 -0.31 -0.04 1.64 0.99 3d1iB1 LEU 245 HD13 -0.50 0.03 -0.07 -0.04 0.93 0.34 3d1iB1 LEU 245 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.65 3d1iB1 ILE 246 H -0.20 0.46 -0.11 -0.55 8.25 7.85 3d1iB1 ILE 246 HA -0.09 0.00 0.38 -0.75 4.18 3.72 3d1iB1 ILE 246 HB 0.14 0.14 0.01 -0.04 1.89 2.14 3d1iB1 ILE 246 HG12 -0.00 -0.04 -0.26 -0.04 1.49 1.14 3d1iB1 ILE 246 HG13 -0.04 0.03 -0.20 -0.04 1.21 0.96 3d1iB1 ILE 246 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 3d1iB1 ILE 246 HD13 0.08 -0.01 -0.50 -0.04 0.88 0.40 3d1iB1 ASN 247 H -0.16 0.63 -0.24 -0.55 8.53 8.21 3d1iB1 ASN 247 HA 0.05 -0.06 0.37 -0.75 4.76 4.36 3d1iB1 ASN 247 HB2 -0.16 -0.02 0.03 -0.04 2.88 2.69 3d1iB1 ASN 247 HB3 -0.22 0.14 0.11 -0.04 2.79 2.77 3d1iB1 ASN 247 HD21 0.07 -0.07 0.01 -0.04 7.03 7.00 3d1iB1 ASN 247 HD22 0.03 0.04 -0.05 -0.04 7.74 7.72 3d1iB1 ALA 248 H -0.30 0.39 -0.24 -0.55 8.40 7.70 3d1iB1 ALA 248 HA -0.09 0.09 0.42 -0.75 4.34 4.01 3d1iB1 ALA 248 HB3 -0.43 0.04 0.03 -0.04 1.41 1.01 3d1iB1 VAL 249 H -0.34 0.57 -0.13 -0.55 8.24 7.79 3d1iB1 VAL 249 HA -0.05 0.11 0.21 -0.75 4.13 3.64 3d1iB1 VAL 249 HB -0.14 -0.00 0.02 -0.04 2.12 1.95 3d1iB1 VAL 249 HG13 0.04 -0.06 -0.34 -0.04 0.97 0.58 3d1iB1 VAL 249 HG23 -0.35 0.07 -0.13 -0.04 0.95 0.50 3d1iB1 VAL 250 H -0.07 0.62 -0.13 -0.55 8.24 8.12 3d1iB1 VAL 250 HA 0.00 0.16 0.66 -0.75 4.13 4.19 3d1iB1 VAL 250 HB -0.02 0.06 0.10 -0.04 2.12 2.23 3d1iB1 VAL 250 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 3d1iB1 VAL 250 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.74 3d1iB1 ASP 251 H 0.01 0.27 0.11 -0.55 8.40 8.24 3d1iB1 ASP 251 HA 0.02 0.02 0.25 -0.75 4.63 4.17 3d1iB1 ASP 251 HB2 0.04 0.18 0.21 -0.04 2.71 3.10 3d1iB1 ASP 251 HB3 0.05 -0.00 0.02 -0.04 2.70 2.73 3d1iB1 ARG 252 H 0.01 0.53 -0.09 -0.55 8.46 8.35 3d1iB1 ARG 252 HA 0.05 0.08 0.64 -0.75 4.34 4.35 3d1iB1 ARG 252 HB2 0.04 0.13 0.14 -0.04 1.90 2.17 3d1iB1 ARG 252 HB3 0.08 -0.03 0.12 -0.04 1.80 1.94 3d1iB1 ARG 252 HG2 0.07 -0.02 -0.00 -0.04 1.67 1.67 3d1iB1 ARG 252 HG3 0.04 -0.08 -0.12 -0.04 1.67 1.47 3d1iB1 ARG 252 HD2 0.08 -0.06 -0.08 -0.04 3.22 3.12 3d1iB1 ARG 252 HD3 0.01 0.02 -0.25 -0.04 3.22 2.96 3d1iB1 GLY 253 H 0.03 0.16 -0.80 -0.55 8.43 7.27 3d1iB1 GLY 253 HA2 0.04 0.06 0.28 -0.51 4.01 3.88 3d1iB1 GLY 253 HA3 0.04 -0.02 0.16 -0.51 4.01 3.69 3d1iB1 LEU 254 H 0.09 0.30 -0.26 -0.55 8.37 7.95 3d1iB1 LEU 254 HA 0.12 0.06 0.41 -0.75 4.35 4.19 3d1iB1 LEU 254 HB2 0.33 0.08 -0.05 -0.04 1.64 1.96 3d1iB1 LEU 254 HB3 0.36 -0.09 0.04 -0.04 1.64 1.91 3d1iB1 LEU 254 HG 0.15 0.10 -0.14 -0.04 1.64 1.72 3d1iB1 LEU 254 HD13 0.31 -0.01 -0.01 -0.04 0.93 1.18 3d1iB1 LEU 254 HD23 0.15 -0.03 -0.01 -0.04 0.89 0.97 3d1iB1 GLY 255 H 0.11 0.38 -0.06 -0.55 8.43 8.32 3d1iB1 GLY 255 HA2 0.11 0.02 0.26 -0.51 4.01 3.89 3d1iB1 GLY 255 HA3 0.11 0.09 0.36 -0.51 4.01 4.06 3d1iB1 THR 256 H 0.17 0.18 0.09 -0.55 8.28 8.17 3d1iB1 THR 256 HA 0.35 0.06 0.43 -0.75 4.39 4.47 3d1iB1 THR 256 HB 0.12 -0.08 0.02 -0.04 4.32 4.34 3d1iB1 THR 256 HG23 0.14 0.01 -0.01 -0.04 1.22 1.32 3d1iB1 TYR 257 H 0.18 0.11 -0.27 -0.55 8.29 7.76 3d1iB1 TYR 257 HA -0.38 0.18 0.70 -0.75 4.56 4.31 3d1iB1 TYR 257 HB2 -0.20 0.03 0.08 -0.04 3.06 2.93 3d1iB1 TYR 257 HB3 -0.57 -0.08 0.04 -0.04 2.98 2.32 3d1iB1 TYR 257 HD2 0.11 -0.04 -0.19 -0.04 7.15 6.99 3d1iB1 TYR 257 HE2 0.21 0.03 -0.07 -0.04 6.85 6.98 3d1iB1 PRO 258 HA -0.09 0.40 0.28 -0.51 4.44 4.53 3d1iB1 PRO 258 HB2 -0.38 -0.10 -0.04 -0.04 2.28 1.73 3d1iB1 PRO 258 HB3 -0.07 0.15 0.11 -0.04 2.02 2.16 3d1iB1 PRO 258 HG2 -1.17 0.02 -0.04 -0.04 2.03 0.80 3d1iB1 PRO 258 HG3 -0.07 0.21 -0.13 -0.04 2.03 2.00 3d1iB1 PRO 258 HD2 -2.20 -0.04 0.02 -0.04 3.68 1.42 3d1iB1 PRO 258 HD3 -0.58 0.28 -0.36 -0.04 3.65 2.94 3d1iB1 HIS 259 H -0.22 0.02 -0.41 -0.55 8.41 7.25 3d1iB1 HIS 259 HA -0.10 0.15 0.54 -0.75 4.63 4.47 3d1iB1 HIS 259 HB2 -0.05 0.01 0.08 -0.04 3.26 3.26 3d1iB1 HIS 259 HB3 -0.13 0.00 0.00 -0.04 3.20 3.03 3d1iB1 HIS 259 HD2 -0.01 0.03 -0.10 -0.04 6.97 6.84 3d1iB1 HIS 259 HE1 -0.12 0.05 -0.01 -0.04 7.75 7.63 3d1iB1 ASP 260 H -0.35 0.68 -0.39 -0.55 8.40 7.79 3d1iB1 ASP 260 HA -0.14 0.21 0.90 -0.75 4.63 4.85 3d1iB1 ASP 260 HB2 -0.45 0.06 -0.25 -0.04 2.71 2.03 3d1iB1 ASP 260 HB3 -0.39 -0.04 0.11 -0.04 2.70 2.34 3d1iB1 PRO 261 HA -0.02 0.15 0.37 -0.51 4.44 4.43 3d1iB1 PRO 261 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.20 3d1iB1 PRO 261 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 3d1iB1 PRO 261 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 3d1iB1 PRO 261 HG3 -0.02 0.12 0.05 -0.04 2.03 2.14 3d1iB1 PRO 261 HD2 -0.05 0.07 0.20 -0.04 3.68 3.85 3d1iB1 PRO 261 HD3 -0.05 0.27 -0.08 -0.04 3.65 3.75 3d1iB1 VAL 262 H -0.06 0.13 -0.20 -0.55 8.24 7.57 3d1iB1 VAL 262 HA -0.03 0.14 0.41 -0.75 4.13 3.90 3d1iB1 VAL 262 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 3d1iB1 VAL 262 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 3d1iB1 VAL 262 HG23 -0.03 0.02 0.02 -0.04 0.95 0.93 3d1iB1 LYS 263 H -0.12 0.10 -0.13 -0.55 8.42 7.72 3d1iB1 LYS 263 HA -0.13 0.06 0.30 -0.75 4.32 3.79 3d1iB1 LYS 263 HB2 -0.25 -0.01 0.08 -0.04 1.87 1.66 3d1iB1 LYS 263 HB3 -0.38 0.08 0.03 -0.04 1.79 1.48 3d1iB1 LYS 263 HG2 -0.92 -0.00 -0.10 -0.04 1.46 0.40 3d1iB1 LYS 263 HG3 -0.32 0.01 0.02 -0.04 1.46 1.13 3d1iB1 LYS 263 HD2 -0.30 0.04 -0.01 -0.04 1.69 1.38 3d1iB1 LYS 263 HD3 -0.86 -0.04 -0.04 -0.04 1.68 0.70 3d1iB1 LYS 263 HE2 -0.84 -0.06 -0.05 -0.04 2.99 1.99 3d1iB1 LYS 263 HE3 -0.26 0.01 -0.02 -0.04 2.99 2.68 3d1iB1 SER 264 H -0.03 0.50 -0.29 -0.55 8.46 8.09 3d1iB1 SER 264 HA 0.24 -0.02 0.36 -0.75 4.49 4.30 3d1iB1 SER 264 HB2 0.03 0.13 0.11 -0.04 3.95 4.18 3d1iB1 SER 264 HB3 0.08 -0.04 -0.02 -0.04 3.93 3.90 3d1iB1 GLU 265 H 0.01 0.42 -0.30 -0.55 8.60 8.19 3d1iB1 GLU 265 HA 0.03 0.03 0.51 -0.75 4.29 4.11 3d1iB1 GLU 265 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 3d1iB1 GLU 265 HB3 0.00 0.06 0.15 -0.04 1.99 2.17 3d1iB1 GLU 265 HG2 0.02 -0.02 0.07 -0.04 2.34 2.36 3d1iB1 GLU 265 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 3d1iB1 GLN 266 H -0.00 0.41 -0.07 -0.55 8.47 8.26 3d1iB1 GLN 266 HA 0.01 0.05 0.47 -0.75 4.36 4.13 3d1iB1 GLN 266 HB2 -0.03 0.03 0.11 -0.04 2.15 2.22 3d1iB1 GLN 266 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.96 3d1iB1 GLN 266 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 3d1iB1 GLN 266 HG3 -0.02 0.09 0.03 -0.04 2.39 2.46 3d1iB1 GLN 266 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 3d1iB1 GLN 266 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.55 3d1iB1 GLN 267 H 0.05 0.51 -0.35 -0.55 8.47 8.14 3d1iB1 GLN 267 HA 0.09 0.07 0.80 -0.75 4.36 4.56 3d1iB1 GLN 267 HB2 0.14 0.13 0.12 -0.04 2.15 2.50 3d1iB1 GLN 267 HB3 0.22 -0.13 0.10 -0.04 2.02 2.17 3d1iB1 GLN 267 HG2 0.06 0.00 -0.15 -0.04 2.40 2.28 3d1iB1 GLN 267 HG3 0.00 -0.05 -0.32 -0.04 2.39 1.98 3d1iB1 GLN 267 HE21 -0.04 0.02 -0.07 -0.04 6.97 6.84 3d1iB1 GLN 267 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 3d1iB1 GLY 268 H 0.07 0.19 -0.21 -0.55 8.43 7.93 3d1iB1 GLY 268 HA2 0.11 0.09 0.55 -0.51 4.01 4.25 3d1iB1 GLY 268 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 3d1iB1 MET 269 H 0.05 0.28 0.18 -0.55 8.47 8.44 3d1iB1 MET 269 HA 0.04 0.35 0.80 -0.75 4.52 4.96 3d1iB1 MET 269 HB2 0.05 0.00 -0.20 -0.04 2.15 1.96 3d1iB1 MET 269 HB3 0.03 -0.03 -0.05 -0.04 2.03 1.94 3d1iB1 MET 269 HG2 0.01 -0.02 -0.41 -0.04 2.63 2.17 3d1iB1 MET 269 HG3 0.02 0.04 -0.31 -0.04 2.56 2.27 3d1iB1 MET 269 HE3 -0.01 0.01 -0.19 -0.04 2.10 1.88 3d1iB1 THR 270 H 0.02 0.69 0.20 -0.55 8.28 8.64 3d1iB1 THR 270 HA 0.00 0.13 0.86 -0.75 4.39 4.63 3d1iB1 THR 270 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 3d1iB1 THR 270 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 3d1iB1 LYS 271 H -0.02 0.18 0.11 -0.55 8.42 8.13 3d1iB1 LYS 271 HA -0.03 0.26 0.76 -0.75 4.32 4.56 3d1iB1 LYS 271 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 3d1iB1 LYS 271 HB3 -0.06 0.00 0.11 -0.04 1.79 1.80 3d1iB1 LYS 271 HG2 -0.14 -0.03 -0.29 -0.04 1.46 0.96 3d1iB1 LYS 271 HG3 -0.11 0.03 -0.06 -0.04 1.46 1.28 3d1iB1 LYS 271 HD2 -0.10 -0.03 -0.11 -0.04 1.69 1.41 3d1iB1 LYS 271 HD3 -0.11 0.02 -0.09 -0.04 1.68 1.46 3d1iB1 LYS 271 HE2 -0.36 -0.01 -0.15 -0.04 2.99 2.43 3d1iB1 LYS 271 HE3 -0.67 -0.03 -0.14 -0.04 2.99 2.10 3d1iB1 VAL 272 H -0.03 0.67 0.39 -0.55 8.24 8.71 3d1iB1 VAL 272 HA -0.14 0.16 0.92 -0.75 4.13 4.31 3d1iB1 VAL 272 HB -0.01 -0.07 0.08 -0.04 2.12 2.09 3d1iB1 VAL 272 HG13 -0.37 -0.00 -0.16 -0.04 0.97 0.40 3d1iB1 VAL 272 HG23 -0.03 0.04 -0.18 -0.04 0.95 0.74 3d1iB1 THR 273 H -0.23 0.21 0.16 -0.55 8.28 7.87 3d1iB1 THR 273 HA -0.11 0.25 1.02 -0.75 4.39 4.79 3d1iB1 THR 273 HB -0.13 -0.02 0.08 -0.04 4.32 4.21 3d1iB1 THR 273 HG23 -0.05 0.01 -0.14 -0.04 1.22 0.99 3d1iB1 PHE 274 H 0.16 0.64 0.37 -0.55 8.34 8.95 3d1iB1 PHE 274 HA 0.05 0.11 0.86 -0.75 4.62 4.88 3d1iB1 PHE 274 HB2 0.09 -0.02 0.09 -0.04 3.15 3.26 3d1iB1 PHE 274 HB3 0.09 0.08 0.06 -0.04 3.06 3.25 3d1iB1 PHE 274 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 3d1iB1 PHE 274 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 3d1iB1 PHE 274 HZ 0.05 -0.02 -0.14 -0.04 7.32 7.17 3d1iB1 GLN 275 H 0.17 0.16 0.15 -0.55 8.47 8.40 3d1iB1 GLN 275 HA 0.18 0.23 0.86 -0.75 4.36 4.87 3d1iB1 GLN 275 HB2 0.07 -0.02 -0.05 -0.04 2.15 2.11 3d1iB1 GLN 275 HB3 0.08 -0.04 -0.24 -0.04 2.02 1.78 3d1iB1 GLN 275 HG2 0.06 -0.02 -0.50 -0.04 2.40 1.90 3d1iB1 GLN 275 HG3 0.03 0.01 -0.23 -0.04 2.39 2.16 3d1iB1 GLN 275 HE21 0.02 -0.09 -0.23 -0.04 6.97 6.64 3d1iB1 GLN 275 HE22 0.01 0.10 -0.15 -0.04 7.69 7.61 3d1iB1 ARG 276 H 0.12 0.76 0.21 -0.55 8.46 9.00 3d1iB1 ARG 276 HA -0.01 0.13 0.70 -0.75 4.34 4.40 3d1iB1 ARG 276 HB2 -0.13 -0.00 0.10 -0.04 1.90 1.83 3d1iB1 ARG 276 HB3 -0.17 0.02 0.06 -0.04 1.80 1.66 3d1iB1 ARG 276 HG2 -0.28 -0.07 -0.42 -0.04 1.67 0.86 3d1iB1 ARG 276 HG3 -1.30 0.04 -0.08 -0.04 1.67 0.29 3d1iB1 ARG 276 HD2 -0.26 -0.00 0.04 -0.04 3.22 2.96 3d1iB1 ARG 276 HD3 -0.09 0.06 0.14 -0.04 3.22 3.29 3d1iB1 GLY 277 H 0.00 0.25 0.15 -0.55 8.43 8.29 3d1iB1 GLY 277 HA2 0.00 0.15 0.39 -0.51 4.01 4.04 3d1iB1 GLY 277 HA3 0.00 0.06 0.43 -0.51 4.01 3.99 3d1iB1 ARG 278 H 0.03 0.06 -0.26 -0.55 8.46 7.73 3d1iB1 ARG 278 HA 0.03 -0.03 0.17 -0.75 4.34 3.75 3d1iB1 ARG 278 HB2 0.01 0.17 -0.02 -0.04 1.90 2.01 3d1iB1 ARG 278 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 3d1iB1 ARG 278 HG2 0.00 -0.06 -0.20 -0.04 1.67 1.37 3d1iB1 ARG 278 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 3d1iB1 ARG 278 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3d1iB1 ARG 278 HD3 0.02 -0.04 0.03 -0.04 3.22 3.18 3d1iB1 GLU 279 H 0.07 0.41 -0.48 -0.55 8.60 8.05 3d1iB1 GLU 279 HA 0.05 0.11 0.82 -0.75 4.29 4.51 3d1iB1 GLU 279 HB2 0.02 0.05 -0.01 -0.04 2.09 2.12 3d1iB1 GLU 279 HB3 0.12 0.08 0.10 -0.04 1.99 2.25 3d1iB1 GLU 279 HG2 0.12 0.20 -0.08 -0.04 2.34 2.53 3d1iB1 GLU 279 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 3d1iB1 ASP 280 H 0.07 0.13 0.07 -0.55 8.40 8.14 3d1iB1 ASP 280 HA 0.10 0.00 0.35 -0.75 4.63 4.33 3d1iB1 ASP 280 HB2 0.07 0.01 0.08 -0.04 2.71 2.83 3d1iB1 ASP 280 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 3d1iB1 PHE 281 H 0.19 0.48 0.41 -0.55 8.34 8.86 3d1iB1 PHE 281 HA -0.17 0.14 0.95 -0.75 4.62 4.78 3d1iB1 PHE 281 HB2 -0.08 -0.03 -0.07 -0.04 3.15 2.93 3d1iB1 PHE 281 HB3 0.01 0.09 0.06 -0.04 3.06 3.18 3d1iB1 PHE 281 HD2 -0.64 -0.03 -0.10 -0.04 7.28 6.48 3d1iB1 PHE 281 HE2 -0.12 -0.01 -0.31 -0.04 7.38 6.90 3d1iB1 PHE 281 HZ 0.01 -0.00 -0.53 -0.04 7.32 6.75 3d1iB1 ARG 282 H 0.12 0.43 0.40 -0.55 8.46 8.86 3d1iB1 ARG 282 HA -0.11 0.03 0.92 -0.75 4.34 4.43 3d1iB1 ARG 282 HB2 -0.05 0.05 0.20 -0.04 1.90 2.06 3d1iB1 ARG 282 HB3 -0.59 0.15 0.01 -0.04 1.80 1.33 3d1iB1 ARG 282 HG2 0.23 -0.05 0.00 -0.04 1.67 1.81 3d1iB1 ARG 282 HG3 0.21 -0.10 -0.10 -0.04 1.67 1.64 3d1iB1 ARG 282 HD2 0.02 0.23 0.09 -0.04 3.22 3.52 3d1iB1 ARG 282 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.11 3d1iB1 ALA 283 H 0.09 0.32 0.30 -0.55 8.40 8.57 3d1iB1 ALA 283 HA 0.06 0.27 0.98 -0.75 4.34 4.91 3d1iB1 ALA 283 HB3 -0.27 -0.01 -0.09 -0.04 1.41 1.00 3d1iB1 ILE 284 H 0.07 0.58 0.41 -0.55 8.25 8.76 3d1iB1 ILE 284 HA 0.07 0.16 0.66 -0.75 4.18 4.32 3d1iB1 ILE 284 HB 0.10 0.13 0.14 -0.04 1.89 2.21 3d1iB1 ILE 284 HG12 0.24 0.04 0.05 -0.04 1.49 1.78 3d1iB1 ILE 284 HG13 0.11 -0.03 -0.22 -0.04 1.21 1.03 3d1iB1 ILE 284 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.88 3d1iB1 ILE 284 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.99 3d1iB1 GLY 285 H 0.04 0.80 0.22 -0.55 8.43 8.95 3d1iB1 GLY 285 HA2 0.01 0.27 0.84 -0.51 4.01 4.62 3d1iB1 GLY 285 HA3 0.01 -0.06 0.24 -0.51 4.01 3.70 3d1iB1 LEU 286 H 0.03 0.62 0.22 -0.55 8.37 8.70 3d1iB1 LEU 286 HA 0.05 0.13 0.78 -0.75 4.35 4.56 3d1iB1 LEU 286 HB2 0.03 -0.04 0.12 -0.04 1.64 1.71 3d1iB1 LEU 286 HB3 0.04 0.12 0.01 -0.04 1.64 1.77 3d1iB1 LEU 286 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 3d1iB1 LEU 286 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 3d1iB1 LEU 286 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 3d1iB1 LEU 287 H 0.05 0.61 0.28 -0.55 8.37 8.76 3d1iB1 LEU 287 HA 0.06 0.21 0.81 -0.75 4.35 4.67 3d1iB1 LEU 287 HB2 0.06 0.01 -0.05 -0.04 1.64 1.62 3d1iB1 LEU 287 HB3 0.07 -0.03 0.11 -0.04 1.64 1.76 3d1iB1 LEU 287 HG 0.05 -0.02 -0.17 -0.04 1.64 1.45 3d1iB1 LEU 287 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.80 3d1iB1 LEU 287 HD23 0.07 -0.00 -0.19 -0.04 0.89 0.73 3d1iB1 ASP 288 H 0.06 0.58 0.23 -0.55 8.40 8.72 3d1iB1 ASP 288 HA 0.04 0.05 0.48 -0.75 4.63 4.44 3d1iB1 ASP 288 HB2 0.06 -0.11 0.16 -0.04 2.71 2.79 3d1iB1 ASP 288 HB3 0.04 0.08 0.07 -0.04 2.70 2.85 3d1iB1 THR 289 H 0.07 0.11 -0.05 -0.55 8.28 7.87 3d1iB1 THR 289 HA 0.05 0.19 0.68 -0.75 4.39 4.55 3d1iB1 THR 289 HB 0.06 -0.04 0.02 -0.04 4.32 4.32 3d1iB1 THR 289 HG23 0.04 0.04 -0.17 -0.04 1.22 1.10 3d1iB1 ALA 290 H 0.06 0.20 0.04 -0.55 8.40 8.15 3d1iB1 ALA 290 HA 0.06 0.14 0.54 -0.75 4.34 4.33 3d1iB1 ALA 290 HB3 0.06 0.02 0.16 -0.04 1.41 1.61 3d1iB1 ASP 291 H 0.08 0.54 -0.01 -0.55 8.40 8.47 3d1iB1 ASP 291 HA 0.12 0.11 0.50 -0.75 4.63 4.60 3d1iB1 ASP 291 HB2 0.15 0.08 -0.08 -0.04 2.71 2.81 3d1iB1 ASP 291 HB3 0.15 0.06 0.15 -0.04 2.70 3.02 3d1iB1 SER 292 H 0.08 0.33 0.20 -0.55 8.46 8.52 3d1iB1 SER 292 HA 0.04 0.13 0.38 -0.75 4.49 4.29 3d1iB1 SER 292 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 3d1iB1 SER 292 HB3 0.02 0.21 0.10 -0.04 3.93 4.22 3d1iB1 ASN 293 H 0.18 0.14 -0.25 -0.55 8.53 8.05 3d1iB1 ASN 293 HA 0.11 -0.01 0.43 -0.75 4.76 4.54 3d1iB1 ASN 293 HB2 0.34 0.04 0.03 -0.04 2.88 3.25 3d1iB1 ASN 293 HB3 0.30 0.11 -0.02 -0.04 2.79 3.14 3d1iB1 ASN 293 HD21 0.67 0.07 -0.02 -0.04 7.03 7.70 3d1iB1 ASN 293 HD22 0.54 0.26 0.04 -0.04 7.74 8.54 3d1iB1 VAL 294 H 0.17 0.22 -0.25 -0.55 8.24 7.82 3d1iB1 VAL 294 HA 0.25 0.12 0.55 -0.75 4.13 4.30 3d1iB1 VAL 294 HB 0.14 0.08 0.07 -0.04 2.12 2.37 3d1iB1 VAL 294 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 3d1iB1 VAL 294 HG23 0.17 0.02 -0.04 -0.04 0.95 1.07 3d1iB1 MET 295 H 0.08 0.38 -0.01 -0.55 8.47 8.37 3d1iB1 MET 295 HA 0.02 0.10 0.42 -0.75 4.52 4.31 3d1iB1 MET 295 HB2 0.01 -0.08 0.13 -0.04 2.15 2.16 3d1iB1 MET 295 HB3 -0.04 0.02 -0.02 -0.04 2.03 1.94 3d1iB1 MET 295 HG2 -0.04 0.22 0.09 -0.04 2.63 2.86 3d1iB1 MET 295 HG3 0.02 0.04 -0.06 -0.04 2.56 2.53 3d1iB1 MET 295 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.07 3d1iB1 CYS 296 H 0.05 0.64 -0.15 -0.55 8.50 8.49 3d1iB1 CYS 296 HA 0.05 0.08 0.44 -0.75 4.58 4.39 3d1iB1 CYS 296 HB2 -0.01 0.05 0.05 -0.04 2.97 3.02 3d1iB1 CYS 296 HB3 -0.06 -0.04 0.06 -0.04 2.97 2.88 3d1iB1 ALA 297 H 0.14 0.35 -0.39 -0.55 8.40 7.95 3d1iB1 ALA 297 HA 0.18 -0.04 0.37 -0.75 4.34 4.10 3d1iB1 ALA 297 HB3 0.44 0.04 0.11 -0.04 1.41 1.96 3d1iB1 GLN 298 H 0.10 0.44 -0.51 -0.55 8.47 7.96 3d1iB1 GLN 298 HA 0.19 -0.04 0.57 -0.75 4.36 4.33 3d1iB1 GLN 298 HB2 0.01 0.14 0.11 -0.04 2.15 2.36 3d1iB1 GLN 298 HB3 0.01 -0.08 0.11 -0.04 2.02 2.02 3d1iB1 GLN 298 HG2 0.01 -0.17 0.14 -0.04 2.40 2.33 3d1iB1 GLN 298 HG3 0.03 0.24 0.19 -0.04 2.39 2.81 3d1iB1 GLN 298 HE21 -0.03 0.20 0.20 -0.04 6.97 7.30 3d1iB1 GLN 298 HE22 -0.06 0.37 0.01 -0.04 7.69 7.97 3d1iB1 CYS 299 H 0.06 0.28 -0.22 -0.55 8.50 8.06 3d1iB1 CYS 299 HA -0.11 0.20 0.93 -0.75 4.58 4.84 3d1iB1 CYS 299 HB2 -0.17 -0.00 0.06 -0.04 2.97 2.82 3d1iB1 CYS 299 HB3 -0.33 0.04 0.06 -0.04 2.97 2.70 3d1iB1 HIS 300 H 0.10 0.45 0.23 -0.55 8.41 8.65 3d1iB1 HIS 300 HA -0.17 0.21 0.65 -0.75 4.63 4.57 3d1iB1 HIS 300 HB2 -0.06 0.07 0.14 -0.04 3.26 3.37 3d1iB1 HIS 300 HB3 -0.08 -0.19 0.21 -0.04 3.20 3.09 3d1iB1 HIS 300 HD2 -0.05 0.08 0.09 -0.04 6.97 7.04 3d1iB1 HIS 300 HE1 -0.10 0.02 -0.01 -0.04 7.75 7.62 3d1iB1 VAL 301 H 0.04 0.67 -0.05 -0.55 8.24 8.35 3d1iB1 VAL 301 HA -0.08 -0.21 0.80 -0.75 4.13 3.90 3d1iB1 VAL 301 HB -0.08 -0.00 0.03 -0.04 2.12 2.03 3d1iB1 VAL 301 HG13 0.24 -0.05 -0.16 -0.04 0.97 0.96 3d1iB1 VAL 301 HG23 -0.76 -0.01 -0.40 -0.04 0.95 -0.26 3d1iB1 GLU 302 H -0.15 -0.04 0.16 -0.55 8.60 8.02 3d1iB1 GLU 302 HA -0.21 0.26 0.91 -0.75 4.29 4.49 3d1iB1 GLU 302 HB2 -0.69 0.04 0.13 -0.04 2.09 1.52 3d1iB1 GLU 302 HB3 -0.24 -0.10 0.17 -0.04 1.99 1.78 3d1iB1 GLU 302 HG2 -0.46 -0.03 -0.03 -0.04 2.34 1.77 3d1iB1 GLU 302 HG3 0.19 -0.06 -0.22 -0.04 2.34 2.20 3d1iB1 TYR 303 H -0.24 0.31 0.24 -0.55 8.29 8.04 3d1iB1 TYR 303 HA 0.17 0.12 0.94 -0.75 4.56 5.04 3d1iB1 TYR 303 HB2 0.05 0.12 -0.08 -0.04 3.06 3.11 3d1iB1 TYR 303 HB3 -0.30 -0.03 -0.47 -0.04 2.98 2.14 3d1iB1 TYR 303 HD2 -0.00 0.15 -0.53 -0.04 7.15 6.74 3d1iB1 TYR 303 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 3d1iB1 ASN 304 H 0.18 0.70 0.32 -0.55 8.53 9.19 3d1iB1 ASN 304 HA 0.01 0.08 0.68 -0.75 4.76 4.77 3d1iB1 ASN 304 HB2 -0.09 -0.06 0.12 -0.04 2.88 2.81 3d1iB1 ASN 304 HB3 -0.12 0.10 -0.03 -0.04 2.79 2.70 3d1iB1 ASN 304 HD21 -1.56 -0.10 -0.11 -0.04 7.03 5.22 3d1iB1 ASN 304 HD22 -0.82 0.38 0.02 -0.04 7.74 7.28 3d1iB1 CYS 305 H 0.17 0.16 -0.10 -0.55 8.50 8.18 3d1iB1 CYS 305 HA 0.24 0.38 0.65 -0.75 4.58 5.10 3d1iB1 CYS 305 HB2 0.25 -0.14 0.07 -0.04 2.97 3.10 3d1iB1 CYS 305 HB3 0.37 0.05 -0.11 -0.04 2.97 3.23 3d1iB1 ASN 306 H 0.14 0.44 0.18 -0.55 8.53 8.74 3d1iB1 ASN 306 HA 0.12 0.08 0.72 -0.75 4.76 4.92 3d1iB1 ASN 306 HB2 0.13 0.17 0.11 -0.04 2.88 3.24 3d1iB1 ASN 306 HB3 0.16 0.09 -0.11 -0.04 2.79 2.89 3d1iB1 ASN 306 HD21 0.29 0.67 -0.23 -0.04 7.03 7.71 3d1iB1 ASN 306 HD22 0.39 -0.12 -0.09 -0.04 7.74 7.89 3d1iB1 PRO 307 HA 0.07 0.15 0.63 -0.51 4.44 4.78 3d1iB1 PRO 307 HB2 -0.13 0.09 0.09 -0.04 2.28 2.29 3d1iB1 PRO 307 HB3 -0.02 -0.19 0.24 -0.04 2.02 2.01 3d1iB1 PRO 307 HG2 -0.02 0.06 0.11 -0.04 2.03 2.13 3d1iB1 PRO 307 HG3 -0.00 -0.02 0.15 -0.04 2.03 2.12 3d1iB1 PRO 307 HD2 0.05 0.13 0.30 -0.04 3.68 4.12 3d1iB1 PRO 307 HD3 0.06 0.09 0.22 -0.04 3.65 3.98 3d1iB1 GLY 308 H -0.13 0.54 0.33 -0.55 8.43 8.63 3d1iB1 GLY 308 HA2 -0.44 0.18 0.54 -0.51 4.01 3.77 3d1iB1 GLY 308 HA3 -0.61 0.07 0.49 -0.51 4.01 3.46 3d1iB1 TYR 309 H -1.02 0.66 0.36 -0.55 8.29 7.73 3d1iB1 TYR 309 HA -0.30 0.22 0.81 -0.75 4.56 4.54 3d1iB1 TYR 309 HB2 -1.89 -0.06 -0.22 -0.04 3.06 0.85 3d1iB1 TYR 309 HB3 -0.42 0.04 -0.20 -0.04 2.98 2.36 3d1iB1 TYR 309 HD2 -0.36 0.07 -0.34 -0.04 7.15 6.48 3d1iB1 TYR 309 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.74 3d1iB1 GLN 310 H 0.00 0.50 0.09 -0.55 8.47 8.52 3d1iB1 GLN 310 HA 0.04 0.50 0.82 -0.75 4.36 4.96 3d1iB1 GLN 310 HB2 0.07 -0.24 0.14 -0.04 2.15 2.07 3d1iB1 GLN 310 HB3 0.07 -0.13 0.07 -0.04 2.02 2.00 3d1iB1 GLN 310 HG2 0.06 0.28 0.06 -0.04 2.40 2.76 3d1iB1 GLN 310 HG3 0.03 0.10 -0.06 -0.04 2.39 2.41 3d1iB1 GLN 310 HE21 0.05 -0.20 0.01 -0.04 6.97 6.79 3d1iB1 GLN 310 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 3d1iB1 LEU 311 H 0.18 0.25 -0.29 -0.55 8.37 7.96 3d1iB1 LEU 311 HA 0.26 0.11 0.32 -0.75 4.35 4.29 3d1iB1 LEU 311 HB2 0.11 -0.05 -0.02 -0.04 1.64 1.64 3d1iB1 LEU 311 HB3 0.03 0.04 -0.12 -0.04 1.64 1.56 3d1iB1 LEU 311 HG 0.32 -0.01 -0.44 -0.04 1.64 1.47 3d1iB1 LEU 311 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 3d1iB1 LEU 311 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.63 3d1iB1 SER 312 H 0.09 0.07 -0.16 -0.55 8.46 7.91 3d1iB1 SER 312 HA 0.04 0.10 0.33 -0.75 4.49 4.20 3d1iB1 SER 312 HB2 0.04 0.04 -0.01 -0.04 3.95 3.98 3d1iB1 SER 312 HB3 0.05 0.03 0.08 -0.04 3.93 4.04 3d1iB1 ASP 313 H 0.08 -0.05 -0.19 -0.55 8.40 7.69 3d1iB1 ASP 313 HA 0.04 0.29 0.89 -0.75 4.63 5.10 3d1iB1 ASP 313 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 3d1iB1 ASP 313 HB3 0.04 0.02 -0.19 -0.04 2.70 2.52 3d1iB1 GLY 314 H 0.14 0.43 -0.07 -0.55 8.43 8.38 3d1iB1 GLY 314 HA2 0.22 0.11 0.29 -0.51 4.01 4.12 3d1iB1 GLY 314 HA3 0.09 0.09 0.46 -0.51 4.01 4.14 3d1iB1 SER 315 H 0.08 -0.07 -0.29 -0.55 8.46 7.64 3d1iB1 SER 315 HA 0.09 0.12 0.44 -0.75 4.49 4.38 3d1iB1 SER 315 HB2 0.04 0.04 0.06 -0.04 3.95 4.04 3d1iB1 SER 315 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 3d1iB1 ARG 316 H 0.06 0.08 0.19 -0.55 8.46 8.23 3d1iB1 ARG 316 HA -0.21 0.25 0.51 -0.75 4.34 4.13 3d1iB1 ARG 316 HB2 0.03 0.03 0.15 -0.04 1.90 2.07 3d1iB1 ARG 316 HB3 -0.02 -0.08 0.13 -0.04 1.80 1.79 3d1iB1 ARG 316 HG2 -0.07 0.00 -0.01 -0.04 1.67 1.55 3d1iB1 ARG 316 HG2 -0.07 0.00 -0.01 -0.04 1.67 1.55 3d1iB1 ARG 316 HG3 -0.10 0.00 -0.30 -0.04 1.67 1.22 3d1iB1 ARG 316 HG3 -0.10 0.00 -0.30 -0.04 1.67 1.22 3d1iB1 ARG 316 HD2 -0.41 0.00 0.16 -0.04 3.22 2.92 3d1iB1 ARG 316 HD2 -0.41 0.00 0.16 -0.04 3.22 2.92 3d1iB1 ARG 316 HD3 -0.73 0.00 0.10 -0.04 3.22 2.55 3d1iB1 ARG 316 HD3 -0.73 0.00 0.10 -0.04 3.22 2.55 3d1iB1 VAL 317 H -0.29 0.86 0.23 -0.55 8.24 8.49 3d1iB1 VAL 317 HA -0.01 0.08 0.84 -0.75 4.13 4.29 3d1iB1 VAL 317 HB 0.05 -0.09 -0.08 -0.04 2.12 1.96 3d1iB1 VAL 317 HG13 0.15 0.02 -0.15 -0.04 0.97 0.95 3d1iB1 VAL 317 HG23 0.04 0.04 -0.22 -0.04 0.95 0.76 3d1iB1 GLY 318 H -0.01 0.10 0.06 -0.55 8.43 8.04 3d1iB1 GLY 318 HA2 -0.02 0.19 0.58 -0.51 4.01 4.25 3d1iB1 GLY 318 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.81 3d1iB1 MET 319 H 0.02 0.18 0.17 -0.55 8.47 8.29 3d1iB1 MET 319 HA 0.05 0.14 0.31 -0.75 4.52 4.27 3d1iB1 MET 319 HB2 0.04 -0.06 0.10 -0.04 2.15 2.19 3d1iB1 MET 319 HB3 0.07 0.16 -0.05 -0.04 2.03 2.17 3d1iB1 MET 319 HG2 0.05 -0.04 0.13 -0.04 2.63 2.72 3d1iB1 MET 319 HG3 0.08 0.09 0.13 -0.04 2.56 2.81 3d1iB1 MET 319 HE3 0.13 0.00 0.01 -0.04 2.10 2.20 3d1iB1 ASP 320 H 0.02 0.00 -0.28 -0.55 8.40 7.59 3d1iB1 ASP 320 HA -0.00 0.04 0.32 -0.75 4.63 4.23 3d1iB1 ASP 320 HB2 -0.00 0.01 0.05 -0.04 2.71 2.73 3d1iB1 ASP 320 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 3d1iB1 ASP 321 H 0.01 0.36 -0.50 -0.55 8.40 7.73 3d1iB1 ASP 321 HA -0.00 0.05 0.46 -0.75 4.63 4.38 3d1iB1 ASP 321 HB2 0.01 -0.09 0.05 -0.04 2.71 2.64 3d1iB1 ASP 321 HB3 0.02 0.11 -0.01 -0.04 2.70 2.78 3d1iB1 ARG 322 H -0.01 0.14 0.16 -0.55 8.46 8.20 3d1iB1 ARG 322 HA -0.02 0.12 0.35 -0.75 4.34 4.03 3d1iB1 ARG 322 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 3d1iB1 ARG 322 HB3 -0.02 0.06 -0.11 -0.04 1.80 1.70 3d1iB1 ARG 322 HG2 -0.03 0.00 0.07 -0.04 1.67 1.67 3d1iB1 ARG 322 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.65 3d1iB1 ARG 322 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 3d1iB1 ARG 322 HD3 -0.05 0.06 0.08 -0.04 3.22 3.28 3d1iB1 ARG 323 H -0.04 0.01 -0.41 -0.55 8.46 7.46 3d1iB1 ARG 323 HA -0.21 0.09 0.27 -0.75 4.34 3.73 3d1iB1 ARG 323 HB2 -0.04 -0.05 -0.07 -0.04 1.90 1.70 3d1iB1 ARG 323 HB3 -0.32 0.03 -0.05 -0.04 1.80 1.42 3d1iB1 ARG 323 HG2 -0.29 0.02 -0.02 -0.04 1.67 1.33 3d1iB1 ARG 323 HG3 -0.10 -0.11 -0.03 -0.04 1.67 1.40 3d1iB1 ARG 323 HD2 0.06 0.04 -0.05 -0.04 3.22 3.23 3d1iB1 ARG 323 HD3 -0.03 0.10 0.06 -0.04 3.22 3.31 3d1iB1 ALA 324 H -0.01 0.54 -0.51 -0.55 8.40 7.87 3d1iB1 ALA 324 HA 0.00 0.16 0.39 -0.75 4.34 4.14 3d1iB1 ALA 324 HB3 0.06 0.03 -0.06 -0.04 1.41 1.40 3d1iB1 ASN 325 H 0.02 0.55 -0.48 -0.55 8.53 8.08 3d1iB1 ASN 325 HA 0.16 0.20 0.72 -0.75 4.76 5.09 3d1iB1 ASN 325 HB2 0.16 -0.03 -0.04 -0.04 2.88 2.93 3d1iB1 ASN 325 HB3 0.06 0.08 0.20 -0.04 2.79 3.09 3d1iB1 ASN 325 HD21 0.18 0.45 -0.00 -0.04 7.03 7.62 3d1iB1 ASN 325 HD22 0.16 -0.24 -0.02 -0.04 7.74 7.60 3d1iB1 HIS 326 H 0.20 0.65 0.15 -0.55 8.41 8.86 3d1iB1 HIS 326 HA -0.04 0.11 0.88 -0.75 4.63 4.84 3d1iB1 HIS 326 HB2 -0.22 0.10 -0.27 -0.04 3.26 2.83 3d1iB1 HIS 326 HB3 -0.39 -0.07 0.01 -0.04 3.20 2.70 3d1iB1 HIS 326 HD2 -1.92 -0.11 -0.32 -0.04 6.97 4.56 3d1iB1 HIS 326 HE1 -0.06 0.01 -0.09 -0.04 7.75 7.56 3d1iB1 PHE 327 H -0.17 0.25 0.10 -0.55 8.34 7.96 3d1iB1 PHE 327 HA 0.04 0.17 0.91 -0.75 4.62 5.00 3d1iB1 PHE 327 HB2 -0.19 0.16 0.08 -0.04 3.15 3.16 3d1iB1 PHE 327 HB3 0.07 -0.05 -0.05 -0.04 3.06 2.99 3d1iB1 PHE 327 HD2 -0.06 -0.04 -0.37 -0.04 7.28 6.76 3d1iB1 PHE 327 HE2 -0.03 0.13 -0.09 -0.04 7.38 7.35 3d1iB1 PHE 327 HZ -0.06 0.33 -0.04 -0.04 7.32 7.51 3d1iB1 PHE 328 H 0.37 0.28 0.06 -0.55 8.34 8.50 3d1iB1 PHE 328 HA 0.19 0.14 0.35 -0.75 4.62 4.55 3d1iB1 PHE 328 HB2 0.35 -0.05 -0.01 -0.04 3.15 3.40 3d1iB1 PHE 328 HB3 0.27 -0.02 -0.11 -0.04 3.06 3.16 3d1iB1 PHE 328 HD2 0.15 0.02 -0.29 -0.04 7.28 7.11 3d1iB1 PHE 328 HE2 0.05 0.06 -0.35 -0.04 7.38 7.10 3d1iB1 PHE 328 HZ 0.04 0.02 -0.16 -0.04 7.32 7.18 3d1iB1 TRP 329 H 0.62 0.06 -0.13 -0.55 7.97 7.97 3d1iB1 TRP 329 HA 0.47 -0.07 0.22 -0.75 4.62 4.48 3d1iB1 TRP 329 HB2 0.26 0.00 -0.36 -0.04 3.23 3.09 3d1iB1 TRP 329 HB3 0.25 0.17 -0.04 -0.04 3.23 3.57 3d1iB1 TRP 329 HD1 0.13 0.05 -0.11 -0.04 7.22 7.25 3d1iB1 TRP 329 HE1 0.06 0.54 -0.13 -0.04 10.20 10.63 3d1iB1 TRP 329 HE3 0.32 -0.06 -0.03 -0.04 7.59 7.78 3d1iB1 TRP 329 HZ2 0.21 0.14 0.02 -0.04 7.44 7.76 3d1iB1 TRP 329 HZ3 0.20 -0.02 -0.04 -0.04 7.13 7.23 3d1iB1 TRP 329 HH2 0.27 -0.04 -0.03 -0.04 7.19 7.35 3d1iB1 ALA 330 H 0.47 0.11 -0.15 -0.55 8.40 8.29 3d1iB1 ALA 330 HA 0.40 0.12 0.71 -0.75 4.34 4.82 3d1iB1 ALA 330 HB3 0.35 0.02 -0.29 -0.04 1.41 1.44 3d1iB1 ASN 331 H 0.32 0.16 0.07 -0.55 8.53 8.53 3d1iB1 ASN 331 HA 0.14 0.17 0.57 -0.75 4.76 4.88 3d1iB1 ASN 331 HB2 0.03 0.01 0.17 -0.04 2.88 3.05 3d1iB1 ASN 331 HB3 0.32 0.15 0.12 -0.04 2.79 3.35 3d1iB1 ASN 331 HD21 0.18 0.14 0.00 -0.04 7.03 7.31 3d1iB1 ASN 331 HD22 0.17 0.03 -0.03 -0.04 7.74 7.86 3d1iB1 VAL 332 H -0.78 0.22 0.10 -0.55 8.24 7.24 3d1iB1 VAL 332 HA -1.90 0.10 0.21 -0.75 4.13 1.79 3d1iB1 VAL 332 HB -2.83 0.02 0.07 -0.04 2.12 -0.66 3d1iB1 VAL 332 HG13 -1.02 0.02 -0.00 -0.04 0.97 -0.08 3d1iB1 VAL 332 HG23 -0.67 0.02 -0.06 -0.04 0.95 0.21 3d1iB1 PHE 333 H -0.25 0.07 -0.22 -0.55 8.34 7.38 3d1iB1 PHE 333 HA 0.15 0.16 0.47 -0.75 4.62 4.64 3d1iB1 PHE 333 HB2 0.01 -0.01 0.02 -0.04 3.15 3.14 3d1iB1 PHE 333 HB3 0.03 0.07 0.08 -0.04 3.06 3.20 3d1iB1 PHE 333 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.24 3d1iB1 PHE 333 HE2 -0.22 0.03 -0.02 -0.04 7.38 7.12 3d1iB1 PHE 333 HZ -0.07 -0.02 -0.20 -0.04 7.32 6.99 3d1iB1 ASP 334 H 0.08 0.25 -0.45 -0.55 8.40 7.73 3d1iB1 ASP 334 HA 0.15 0.17 0.74 -0.75 4.63 4.94 3d1iB1 ASP 334 HB2 0.18 -0.09 0.04 -0.04 2.71 2.80 3d1iB1 ASP 334 HB3 0.16 0.06 0.10 -0.04 2.70 2.99 3d1iB1 TYR 335 H 0.12 0.32 -0.28 -0.55 8.29 7.90 3d1iB1 TYR 335 HA 0.12 0.07 0.08 -0.75 4.56 4.07 3d1iB1 TYR 335 HB2 -0.02 0.07 -0.09 -0.04 3.06 2.98 3d1iB1 TYR 335 HB3 -0.08 0.06 0.04 -0.04 2.98 2.96 3d1iB1 TYR 335 HD2 0.06 0.01 -0.21 -0.04 7.15 6.97 3d1iB1 TYR 335 HE2 -0.60 -0.00 -0.13 -0.04 6.85 6.07 3d1iB1 LYS 336 H 0.20 0.20 -0.14 -0.55 8.42 8.13 3d1iB1 LYS 336 HA 0.18 0.08 0.39 -0.75 4.32 4.22 3d1iB1 LYS 336 HB2 0.23 0.03 0.07 -0.04 1.87 2.16 3d1iB1 LYS 336 HB3 0.15 0.02 0.02 -0.04 1.79 1.94 3d1iB1 LYS 336 HG2 -0.01 -0.00 -0.13 -0.04 1.46 1.28 3d1iB1 LYS 336 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3d1iB1 LYS 336 HD2 0.18 -0.01 -0.02 -0.04 1.69 1.80 3d1iB1 LYS 336 HD3 0.08 0.01 -0.04 -0.04 1.68 1.69 3d1iB1 LYS 336 HE2 -0.15 -0.00 -0.04 -0.04 2.99 2.76 3d1iB1 LYS 336 HE3 -0.52 0.01 -0.02 -0.04 2.99 2.42 3d1iB1 GLU 337 H 0.10 0.13 -0.40 -0.55 8.60 7.89 3d1iB1 GLU 337 HA 0.06 0.04 0.31 -0.75 4.29 3.95 3d1iB1 GLU 337 HB2 0.09 -0.03 0.06 -0.04 2.09 2.17 3d1iB1 GLU 337 HB3 0.10 0.16 0.07 -0.04 1.99 2.29 3d1iB1 GLU 337 HG2 0.08 0.03 -0.11 -0.04 2.34 2.30 3d1iB1 GLU 337 HG3 0.07 -0.03 0.03 -0.04 2.34 2.37 3d1iB1 ALA 338 H 0.07 0.41 -0.16 -0.55 8.40 8.18 3d1iB1 ALA 338 HA 0.17 0.06 0.44 -0.75 4.34 4.25 3d1iB1 ALA 338 HB3 0.24 0.02 0.02 -0.04 1.41 1.65 3d1iB1 ALA 339 H -0.11 0.52 -0.21 -0.55 8.40 8.04 3d1iB1 ALA 339 HA 0.33 0.06 0.52 -0.75 4.34 4.49 3d1iB1 ALA 339 HB3 -0.06 0.07 0.09 -0.04 1.41 1.46 3d1iB1 GLN 340 H 0.05 0.61 -0.02 -0.55 8.47 8.56 3d1iB1 GLN 340 HA 0.06 -0.06 0.55 -0.75 4.36 4.15 3d1iB1 GLN 340 HB2 0.04 0.10 0.19 -0.04 2.15 2.44 3d1iB1 GLN 340 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 3d1iB1 GLN 340 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.30 3d1iB1 GLN 340 HG3 -0.03 0.12 0.06 -0.04 2.39 2.50 3d1iB1 GLN 340 HE21 -0.11 0.00 -0.04 -0.04 6.97 6.78 3d1iB1 GLN 340 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 3d1iB1 GLU 341 H 0.09 0.53 -0.27 -0.55 8.60 8.40 3d1iB1 GLU 341 HA 0.06 -0.02 0.32 -0.75 4.29 3.90 3d1iB1 GLU 341 HB2 0.09 -0.02 0.10 -0.04 2.09 2.22 3d1iB1 GLU 341 HB3 0.13 0.18 0.17 -0.04 1.99 2.43 3d1iB1 GLU 341 HG2 0.08 0.01 -0.25 -0.04 2.34 2.14 3d1iB1 GLU 341 HG3 0.08 -0.06 0.02 -0.04 2.34 2.34 3d1iB1 ILE 342 H 0.09 0.29 -0.36 -0.55 8.25 7.71 3d1iB1 ILE 342 HA -0.00 0.16 0.86 -0.75 4.18 4.44 3d1iB1 ILE 342 HB -0.17 -0.08 0.09 -0.04 1.89 1.69 3d1iB1 ILE 342 HG12 -0.05 0.15 0.02 -0.04 1.49 1.57 3d1iB1 ILE 342 HG13 0.12 0.09 -0.16 -0.04 1.21 1.22 3d1iB1 ILE 342 HG23 -0.31 -0.00 -0.12 -0.04 0.93 0.46 3d1iB1 ILE 342 HD13 -0.54 -0.03 -0.10 -0.04 0.88 0.16 3d1iB1 ASP 343 H 0.10 0.33 -0.35 -0.55 8.40 7.93 3d1iB1 ASP 343 HA 0.11 -0.03 0.41 -0.75 4.63 4.37 3d1iB1 ASP 343 HB2 0.07 0.10 -0.11 -0.04 2.71 2.73 3d1iB1 ASP 343 HB3 0.08 0.13 -0.00 -0.04 2.70 2.87 3d1iB1 PHE 344 H 0.27 0.43 0.08 -0.55 8.34 8.56 3d1iB1 PHE 344 HA 0.07 0.31 0.99 -0.75 4.62 5.24 3d1iB1 PHE 344 HB2 0.03 0.13 -0.41 -0.04 3.15 2.87 3d1iB1 PHE 344 HB3 0.17 -0.06 -0.08 -0.04 3.06 3.05 3d1iB1 PHE 344 HD2 0.13 -0.06 -0.26 -0.04 7.28 7.04 3d1iB1 PHE 344 HE2 0.06 -0.08 -0.21 -0.04 7.38 7.11 3d1iB1 PHE 344 HZ 0.03 0.12 -0.34 -0.04 7.32 7.10 3d1iB1 PHE 345 H -0.61 0.77 0.31 -0.55 8.34 8.26 3d1iB1 PHE 345 HA 0.12 0.06 0.13 -0.75 4.62 4.18 3d1iB1 PHE 345 HB2 0.06 0.03 -0.11 -0.04 3.15 3.08 3d1iB1 PHE 345 HB3 0.10 0.03 -0.10 -0.04 3.06 3.05 3d1iB1 PHE 345 HD2 -0.05 -0.03 -0.34 -0.04 7.28 6.82 3d1iB1 PHE 345 HE2 -0.10 0.09 -0.45 -0.04 7.38 6.88 3d1iB1 PHE 345 HZ -0.21 0.05 -0.19 -0.04 7.32 6.93 3d1iB1 ASP 346 H 0.28 0.37 0.29 -0.55 8.40 8.80 3d1iB1 ASP 346 HA 0.01 0.16 0.58 -0.75 4.63 4.62 3d1iB1 ASP 346 HB2 0.35 -0.00 0.13 -0.04 2.71 3.14 3d1iB1 ASP 346 HB3 0.39 0.02 -0.03 -0.04 2.70 3.04 3d1iB1 PHE 347 H 0.30 0.46 0.24 -0.55 8.34 8.78 3d1iB1 PHE 347 HA 0.22 0.13 0.56 -0.75 4.62 4.78 3d1iB1 PHE 347 HB2 0.11 0.12 -0.03 -0.04 3.15 3.32 3d1iB1 PHE 347 HB3 0.22 0.02 -0.27 -0.04 3.06 2.99 3d1iB1 PHE 347 HD2 0.06 0.03 -0.43 -0.04 7.28 6.90 3d1iB1 PHE 347 HE2 -0.15 0.13 -0.34 -0.04 7.38 6.97 3d1iB1 PHE 347 HZ -0.06 0.04 -0.11 -0.04 7.32 7.16 3d1iB1 ARG 348 H 0.15 0.20 0.07 -0.55 8.46 8.33 3d1iB1 ARG 348 HA -0.22 0.33 0.76 -0.75 4.34 4.46 3d1iB1 ARG 348 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.81 3d1iB1 ARG 348 HB3 -0.07 0.08 -0.22 -0.04 1.80 1.54 3d1iB1 ARG 348 HG2 -0.08 0.00 -0.22 -0.04 1.67 1.32 3d1iB1 ARG 348 HG2 -0.08 0.00 -0.22 -0.04 1.67 1.32 3d1iB1 ARG 348 HG3 -0.01 0.00 -0.20 -0.04 1.67 1.42 3d1iB1 ARG 348 HG3 -0.01 0.00 -0.20 -0.04 1.67 1.42 3d1iB1 ARG 348 HD2 -0.13 -0.03 -0.06 -0.04 3.22 2.96 3d1iB1 ARG 348 HD2 -0.13 -0.03 -0.06 -0.04 3.22 2.96 3d1iB1 ARG 348 HD3 -0.08 0.00 -0.08 -0.04 3.22 3.02 3d1iB1 ARG 348 HD3 -0.08 0.00 -0.08 -0.04 3.22 3.02 3d1iB1 HIS 349 H -0.25 0.63 0.05 -0.55 8.41 8.30 3d1iB1 HIS 349 HA 0.08 0.27 0.41 -0.75 4.63 4.64 3d1iB1 HIS 349 HB2 -0.34 0.13 0.08 -0.04 3.26 3.10 3d1iB1 HIS 349 HB3 -0.15 -0.34 0.11 -0.04 3.20 2.78 3d1iB1 HIS 349 HD2 0.16 0.14 0.02 -0.04 6.97 7.25 3d1iB1 HIS 349 HE1 -0.01 0.04 0.06 -0.04 7.75 7.80 3d1iB1 ALA 350 H -0.41 0.64 0.11 -0.55 8.40 8.19 3d1iB1 ALA 350 HA -0.04 0.11 0.24 -0.75 4.34 3.90 3d1iB1 ALA 350 HB3 -0.11 -0.01 -0.08 -0.04 1.41 1.16 3d1iB1 THR 351 H 0.05 -0.00 -0.25 -0.55 8.28 7.53 3d1iB1 THR 351 HA 0.05 0.18 0.66 -0.75 4.39 4.51 3d1iB1 THR 351 HB 0.28 -0.05 0.07 -0.04 4.32 4.59 3d1iB1 THR 351 HG23 0.07 0.01 -0.10 -0.04 1.22 1.17 3d1iB1 THR 352 H 0.34 -0.02 -0.04 -0.55 8.28 8.01 3d1iB1 THR 352 HA -0.66 0.18 0.49 -0.75 4.39 3.65 3d1iB1 THR 352 HB -2.07 0.04 0.06 -0.04 4.32 2.31 3d1iB1 THR 352 HG23 -0.72 0.02 0.01 -0.04 1.22 0.49 3d1iB1 GLY 353 H -0.02 0.42 -0.26 -0.55 8.43 8.02 3d1iB1 GLY 353 HA2 -0.06 0.13 0.15 -0.51 4.01 3.73 3d1iB1 GLY 353 HA3 -0.05 0.07 0.38 -0.51 4.01 3.90 3d1iB1 ALA 354 H -0.18 -0.05 -0.40 -0.55 8.40 7.23 3d1iB1 ALA 354 HA -0.16 0.06 0.43 -0.75 4.34 3.92 3d1iB1 ALA 354 HB3 -0.24 0.03 0.01 -0.04 1.41 1.17 3d1iB1 ALA 355 H -0.33 0.12 0.16 -0.55 8.40 7.80 3d1iB1 ALA 355 HA -0.64 0.15 0.61 -0.75 4.34 3.70 3d1iB1 ALA 355 HB3 -1.36 -0.00 0.01 -0.04 1.41 0.02 3d1iB1 LEU 356 H -0.34 0.71 0.37 -0.55 8.37 8.56 3d1iB1 LEU 356 HA -0.47 0.16 0.87 -0.75 4.35 4.16 3d1iB1 LEU 356 HB2 -1.44 -0.01 -0.08 -0.04 1.64 0.07 3d1iB1 LEU 356 HB3 -0.97 0.12 -0.01 -0.04 1.64 0.74 3d1iB1 LEU 356 HG -0.73 0.05 -0.44 -0.04 1.64 0.48 3d1iB1 LEU 356 HD13 -0.75 -0.02 -0.08 -0.04 0.93 0.04 3d1iB1 LEU 356 HD23 -0.78 0.03 -0.16 -0.04 0.89 -0.06 3d1iB1 PRO 357 HA 0.16 -0.00 0.75 -0.51 4.44 4.83 3d1iB1 PRO 357 HB2 0.02 0.04 -0.15 -0.04 2.28 2.15 3d1iB1 PRO 357 HB3 0.21 0.07 0.03 -0.04 2.02 2.28 3d1iB1 PRO 357 HG2 -0.14 -0.02 -0.05 -0.04 2.03 1.79 3d1iB1 PRO 357 HG3 -0.61 0.04 0.04 -0.04 2.03 1.46 3d1iB1 PRO 357 HD2 -0.59 0.10 0.23 -0.04 3.68 3.38 3d1iB1 PRO 357 HD3 -1.25 0.17 0.24 -0.04 3.65 2.78 3d1iB1 LYS 358 H 0.10 0.22 0.13 -0.55 8.42 8.32 3d1iB1 LYS 358 HA -0.08 0.14 0.80 -0.75 4.32 4.42 3d1iB1 LYS 358 HB2 -0.24 0.00 -0.04 -0.04 1.87 1.55 3d1iB1 LYS 358 HB3 -0.11 0.03 0.10 -0.04 1.79 1.77 3d1iB1 LYS 358 HG2 -0.89 -0.03 -0.07 -0.04 1.46 0.42 3d1iB1 LYS 358 HG3 -0.63 0.09 -0.32 -0.04 1.46 0.56 3d1iB1 LYS 358 HD2 -0.49 -0.01 0.05 -0.04 1.69 1.21 3d1iB1 LYS 358 HD3 -1.51 -0.05 -0.04 -0.04 1.68 0.04 3d1iB1 LYS 358 HE2 -0.82 -0.07 -0.05 -0.04 2.99 2.02 3d1iB1 LYS 358 HE3 -2.45 -0.03 -0.05 -0.04 2.99 0.41 3d1iB1 LEU 359 H -0.27 0.17 0.02 -0.55 8.37 7.75 3d1iB1 LEU 359 HA -0.48 0.14 0.71 -0.75 4.35 3.98 3d1iB1 LEU 359 HB2 -0.45 0.01 -0.16 -0.04 1.64 0.99 3d1iB1 LEU 359 HB3 -0.71 0.00 -0.12 -0.04 1.64 0.77 3d1iB1 LEU 359 HG -0.24 -0.01 -0.11 -0.04 1.64 1.24 3d1iB1 LEU 359 HD13 -0.94 0.02 -0.13 -0.04 0.93 -0.16 3d1iB1 LEU 359 HD23 -0.21 -0.03 -0.29 -0.04 0.89 0.32 3d1iB1 GLN 360 H -0.58 0.18 0.17 -0.55 8.47 7.69 3d1iB1 GLN 360 HA -0.48 0.13 0.75 -0.75 4.36 4.01 3d1iB1 GLN 360 HB2 -0.50 -0.04 0.13 -0.04 2.15 1.70 3d1iB1 GLN 360 HB3 -1.01 0.08 0.01 -0.04 2.02 1.06 3d1iB1 GLN 360 HG2 0.05 0.02 -0.05 -0.04 2.40 2.38 3d1iB1 GLN 360 HG3 -0.34 0.11 -0.10 -0.04 2.39 2.02 3d1iB1 GLN 360 HE21 -0.06 -0.02 -0.10 -0.04 6.97 6.74 3d1iB1 GLN 360 HE22 -0.28 0.02 -0.11 -0.04 7.69 7.28 3d1iB1 HIS 361 H -0.35 0.24 0.00 -0.55 8.41 7.76 3d1iB1 HIS 361 HA -0.23 0.12 0.01 -0.75 4.63 3.77 3d1iB1 HIS 361 HB2 -0.04 -0.15 0.11 -0.04 3.26 3.14 3d1iB1 HIS 361 HB3 -0.05 0.17 0.13 -0.04 3.20 3.41 3d1iB1 HIS 361 HD2 0.04 0.04 0.03 -0.04 6.97 7.03 3d1iB1 HIS 361 HE1 -0.06 0.10 0.08 -0.04 7.75 7.82 3d1iB1 PRO 362 HA -0.32 0.05 0.42 -0.51 4.44 4.08 3d1iB1 PRO 362 HB2 -0.78 -0.09 0.17 -0.04 2.28 1.54 3d1iB1 PRO 362 HB3 -1.18 0.08 0.05 -0.04 2.02 0.93 3d1iB1 PRO 362 HG2 -1.46 -0.04 -0.04 -0.04 2.03 0.45 3d1iB1 PRO 362 HG3 -2.88 0.04 -0.03 -0.04 2.03 -0.88 3d1iB1 PRO 362 HD2 -0.65 0.05 -0.23 -0.04 3.68 2.82 3d1iB1 PRO 362 HD3 -0.87 0.09 -0.68 -0.04 3.65 2.15 3d1iB1 GLU 363 H -0.04 0.48 -0.40 -0.55 8.60 8.09 3d1iB1 GLU 363 HA 0.05 -0.04 0.33 -0.75 4.29 3.87 3d1iB1 GLU 363 HB2 -0.01 0.18 0.13 -0.04 2.09 2.35 3d1iB1 GLU 363 HB3 -0.12 -0.02 -0.00 -0.04 1.99 1.81 3d1iB1 GLU 363 HG2 0.12 0.07 -0.01 -0.04 2.34 2.48 3d1iB1 GLU 363 HG3 0.20 -0.18 0.00 -0.04 2.34 2.32 3d1iB1 ALA 364 H -0.12 0.67 0.09 -0.55 8.40 8.50 3d1iB1 ALA 364 HA -0.18 0.02 0.34 -0.75 4.34 3.77 3d1iB1 ALA 364 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 3d1iB1 GLU 365 H -0.47 0.10 -0.20 -0.55 8.60 7.48 3d1iB1 GLU 365 HA -2.58 0.11 0.29 -0.75 4.29 1.35 3d1iB1 GLU 365 HB2 -0.03 0.04 -0.01 -0.04 2.09 2.05 3d1iB1 GLU 365 HB3 -0.30 -0.03 -0.28 -0.04 1.99 1.34 3d1iB1 GLU 365 HG2 -0.09 -0.04 -0.10 -0.04 2.34 2.07 3d1iB1 GLU 365 HG3 -1.08 0.03 -0.11 -0.04 2.34 1.14 3d1iB1 THR 366 H -0.12 0.39 -0.30 -0.55 8.28 7.71 3d1iB1 THR 366 HA 0.21 -0.00 0.59 -0.75 4.39 4.42 3d1iB1 THR 366 HB 0.17 0.06 0.08 -0.04 4.32 4.59 3d1iB1 THR 366 HG23 0.52 -0.04 -0.20 -0.04 1.22 1.47 3d1iB1 PHE 367 H 0.01 0.45 -0.17 -0.55 8.34 8.08 3d1iB1 PHE 367 HA 0.07 0.06 0.34 -0.75 4.62 4.34 3d1iB1 PHE 367 HB2 -0.18 0.03 0.11 -0.04 3.15 3.07 3d1iB1 PHE 367 HB3 -0.13 0.13 0.14 -0.04 3.06 3.15 3d1iB1 PHE 367 HD2 0.09 0.07 0.03 -0.04 7.28 7.43 3d1iB1 PHE 367 HE2 0.17 0.04 -0.02 -0.04 7.38 7.53 3d1iB1 PHE 367 HZ 0.15 0.05 -0.43 -0.04 7.32 7.04 3d1iB1 TRP 368 H -0.16 0.25 -0.36 -0.55 7.97 7.15 3d1iB1 TRP 368 HA -0.19 -0.06 0.32 -0.75 4.62 3.94 3d1iB1 TRP 368 HB2 -0.21 0.12 0.06 -0.04 3.23 3.16 3d1iB1 TRP 368 HB3 -0.83 -0.05 -0.03 -0.04 3.23 2.28 3d1iB1 TRP 368 HD1 0.12 -0.07 -0.01 -0.04 7.22 7.21 3d1iB1 TRP 368 HE1 -0.31 0.06 -0.02 -0.04 10.20 9.89 3d1iB1 TRP 368 HE3 -0.14 -0.02 -0.02 -0.04 7.59 7.37 3d1iB1 TRP 368 HZ2 -2.76 0.03 -0.13 -0.04 7.44 4.54 3d1iB1 TRP 368 HZ3 -0.19 -0.13 -0.36 -0.04 7.13 6.41 3d1iB1 TRP 368 HH2 -1.34 -0.01 -0.30 -0.04 7.19 5.50 3d1iB1 GLY 369 H -0.07 0.10 0.17 -0.55 8.43 8.09 3d1iB1 GLY 369 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 3d1iB1 GLY 369 HA3 -0.07 0.08 0.32 -0.51 4.01 3.82 3d1iB1 SER 370 H -0.10 0.52 -0.40 -0.55 8.46 7.92 3d1iB1 SER 370 HA 0.00 0.04 0.58 -0.75 4.49 4.35 3d1iB1 SER 370 HB2 0.06 -0.06 0.27 -0.04 3.95 4.18 3d1iB1 SER 370 HB3 0.05 0.24 0.22 -0.04 3.93 4.40 3d1iB1 VAL 371 H -0.04 0.15 0.21 -0.55 8.24 8.01 3d1iB1 VAL 371 HA -0.06 0.12 0.33 -0.75 4.13 3.76 3d1iB1 VAL 371 HB -0.18 -0.02 0.16 -0.04 2.12 2.04 3d1iB1 VAL 371 HG13 -0.16 0.02 -0.08 -0.04 0.97 0.71 3d1iB1 VAL 371 HG23 -0.06 0.01 0.10 -0.04 0.95 0.97 3d1iB1 HIS 372 H 0.04 0.11 -0.13 -0.55 8.41 7.89 3d1iB1 HIS 372 HA 0.09 0.13 0.39 -0.75 4.63 4.48 3d1iB1 HIS 372 HB2 0.36 0.01 0.05 -0.04 3.26 3.65 3d1iB1 HIS 372 HB3 0.34 -0.00 -0.07 -0.04 3.20 3.42 3d1iB1 HIS 372 HD2 0.18 0.03 -0.02 -0.04 6.97 7.12 3d1iB1 HIS 372 HE1 0.23 0.02 -0.01 -0.04 7.75 7.94 3d1iB1 GLU 373 H -0.30 0.11 -0.23 -0.55 8.60 7.63 3d1iB1 GLU 373 HA -0.10 0.21 0.40 -0.75 4.29 4.05 3d1iB1 GLU 373 HB2 -1.77 0.03 0.06 -0.04 2.09 0.36 3d1iB1 GLU 373 HB3 -0.35 0.01 0.14 -0.04 1.99 1.74 3d1iB1 GLU 373 HG2 0.14 0.04 0.04 -0.04 2.34 2.51 3d1iB1 GLU 373 HG3 0.10 -0.02 -0.12 -0.04 2.34 2.25 3d1iB1 ARG 374 H -0.06 0.66 -0.22 -0.55 8.46 8.29 3d1iB1 ARG 374 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 3d1iB1 ARG 374 HB2 -0.02 0.08 0.03 -0.04 1.90 1.94 3d1iB1 ARG 374 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3d1iB1 ARG 374 HG2 -0.00 -0.05 -0.16 -0.04 1.67 1.42 3d1iB1 ARG 374 HG3 0.00 0.05 -0.12 -0.04 1.67 1.56 3d1iB1 ARG 374 HD2 0.08 0.00 0.01 -0.04 3.22 3.27 3d1iB1 ARG 374 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 3d1iB1 ASN 375 H 0.01 0.32 -0.42 -0.55 8.53 7.90 3d1iB1 ASN 375 HA 0.00 0.09 0.67 -0.75 4.76 4.77 3d1iB1 ASN 375 HB2 0.03 0.08 0.18 -0.04 2.88 3.12 3d1iB1 ASN 375 HB3 0.02 -0.05 0.18 -0.04 2.79 2.90 3d1iB1 ASN 375 HD21 -0.06 0.51 0.11 -0.04 7.03 7.55 3d1iB1 ASN 375 HD22 -0.05 -0.09 -0.01 -0.04 7.74 7.55 3d1iB1 GLY 376 H 0.04 0.47 -0.37 -0.55 8.43 8.02 3d1iB1 GLY 376 HA2 0.04 0.00 0.28 -0.51 4.01 3.82 3d1iB1 GLY 376 HA3 0.04 0.05 0.42 -0.51 4.01 4.01 3d1iB1 VAL 377 H 0.17 0.49 -0.11 -0.55 8.24 8.24 3d1iB1 VAL 377 HA 0.16 0.10 0.64 -0.75 4.13 4.27 3d1iB1 VAL 377 HB 0.39 -0.10 -0.13 -0.04 2.12 2.24 3d1iB1 VAL 377 HG13 0.15 -0.00 -0.04 -0.04 0.97 1.04 3d1iB1 VAL 377 HG23 0.22 0.03 -0.08 -0.04 0.95 1.08 3d1iB1 ALA 378 H 0.14 0.18 0.18 -0.55 8.40 8.35 3d1iB1 ALA 378 HA 0.33 0.23 0.81 -0.75 4.34 4.95 3d1iB1 ALA 378 HB3 0.15 0.00 -0.01 -0.04 1.41 1.51 3d1iB1 CYS 379 H -0.01 0.15 0.02 -0.55 8.50 8.11 3d1iB1 CYS 379 HA -0.17 0.10 0.21 -0.75 4.58 3.97 3d1iB1 CYS 379 HB2 -0.04 0.00 -0.07 -0.04 2.97 2.82 3d1iB1 CYS 379 HB3 -0.09 0.07 -0.04 -0.04 2.97 2.87 3d1iB1 ALA 380 H 0.01 0.01 -0.22 -0.55 8.40 7.66 3d1iB1 ALA 380 HA 0.00 0.07 0.30 -0.75 4.34 3.96 3d1iB1 ALA 380 HB3 -0.00 0.06 0.01 -0.04 1.41 1.43 3d1iB1 ASP 381 H 0.01 0.30 -0.34 -0.55 8.40 7.82 3d1iB1 ASP 381 HA 0.00 0.07 0.36 -0.75 4.63 4.30 3d1iB1 ASP 381 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 3d1iB1 ASP 381 HB3 0.03 0.09 0.09 -0.04 2.70 2.86 3d1iB1 CYS 382 H -0.09 0.24 -0.21 -0.55 8.50 7.90 3d1iB1 CYS 382 HA -0.14 0.20 0.79 -0.75 4.58 4.67 3d1iB1 CYS 382 HB2 -0.35 0.01 0.05 -0.04 2.97 2.64 3d1iB1 CYS 382 HB3 -0.40 -0.07 0.06 -0.04 2.97 2.52 3d1iB1 HIS 383 H -0.04 0.14 -0.05 -0.55 8.41 7.92 3d1iB1 HIS 383 HA -0.07 0.34 0.85 -0.75 4.63 5.00 3d1iB1 HIS 383 HB2 -0.09 -0.00 -0.09 -0.04 3.26 3.04 3d1iB1 HIS 383 HB3 -0.09 -0.10 0.02 -0.04 3.20 2.99 3d1iB1 HIS 383 HD2 -0.14 -0.04 -0.04 -0.04 6.97 6.71 3d1iB1 HIS 383 HE1 -0.05 -0.07 -0.10 -0.04 7.75 7.48 3d1iB1 MET 384 H -0.00 0.40 -0.05 -0.55 8.47 8.27 3d1iB1 MET 384 HA -0.01 0.11 0.28 -0.75 4.52 4.14 3d1iB1 MET 384 HB2 -0.07 0.42 0.03 -0.04 2.15 2.49 3d1iB1 MET 384 HB3 -0.00 0.03 -0.24 -0.04 2.03 1.78 3d1iB1 MET 384 HG2 -0.01 -0.15 -0.22 -0.04 2.63 2.20 3d1iB1 MET 384 HG3 -0.05 -0.03 0.12 -0.04 2.56 2.55 3d1iB1 MET 384 HE3 -0.36 0.09 0.00 -0.04 2.10 1.79 3d1iB1 PRO 385 HA -0.02 0.07 0.38 -0.51 4.44 4.35 3d1iB1 PRO 385 HB2 -0.03 0.11 -0.04 -0.04 2.28 2.28 3d1iB1 PRO 385 HB3 -0.02 0.23 0.01 -0.04 2.02 2.19 3d1iB1 PRO 385 HG2 -0.04 -0.03 -0.09 -0.04 2.03 1.84 3d1iB1 PRO 385 HG3 -0.04 0.04 -0.14 -0.04 2.03 1.86 3d1iB1 PRO 385 HD2 -0.03 0.07 -0.08 -0.04 3.68 3.60 3d1iB1 PRO 385 HD3 -0.03 0.08 -0.34 -0.04 3.65 3.31 3d1iB1 LYS 386 H -0.03 0.10 0.15 -0.55 8.42 8.08 3d1iB1 LYS 386 HA -0.08 0.05 0.66 -0.75 4.32 4.20 3d1iB1 LYS 386 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 3d1iB1 LYS 386 HB3 -0.05 0.08 0.04 -0.04 1.79 1.83 3d1iB1 LYS 386 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 3d1iB1 LYS 386 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.47 3d1iB1 LYS 386 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 3d1iB1 LYS 386 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 3d1iB1 LYS 386 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 3d1iB1 LYS 386 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 3d1iB1 VAL 387 H -0.27 0.56 0.37 -0.55 8.24 8.35 3d1iB1 VAL 387 HA -0.14 0.09 0.67 -0.75 4.13 4.00 3d1iB1 VAL 387 HB -0.21 0.02 0.01 -0.04 2.12 1.91 3d1iB1 VAL 387 HG13 -0.56 -0.00 -0.07 -0.04 0.97 0.30 3d1iB1 VAL 387 HG23 -0.56 0.05 0.01 -0.04 0.95 0.40 3d1iB1 GLN 388 H -0.06 0.17 0.13 -0.55 8.47 8.16 3d1iB1 GLN 388 HA -0.03 0.15 0.75 -0.75 4.36 4.48 3d1iB1 GLN 388 HB2 -0.02 0.06 -0.04 -0.04 2.15 2.11 3d1iB1 GLN 388 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 3d1iB1 GLN 388 HG2 -0.00 -0.04 -0.10 -0.04 2.40 2.22 3d1iB1 GLN 388 HG3 -0.00 -0.02 -0.47 -0.04 2.39 1.86 3d1iB1 GLN 388 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 3d1iB1 GLN 388 HE22 0.00 0.03 -0.24 -0.04 7.69 7.44 3d1iB1 LEU 389 H -0.00 0.30 0.04 -0.55 8.37 8.16 3d1iB1 LEU 389 HA 0.01 0.13 0.82 -0.75 4.35 4.55 3d1iB1 LEU 389 HB2 0.02 0.04 -0.27 -0.04 1.64 1.40 3d1iB1 LEU 389 HB3 0.03 0.01 -0.35 -0.04 1.64 1.28 3d1iB1 LEU 389 HG -0.00 -0.07 -0.68 -0.04 1.64 0.85 3d1iB1 LEU 389 HD13 0.10 0.00 -0.32 -0.04 0.93 0.68 3d1iB1 LEU 389 HD23 0.05 0.04 -0.10 -0.04 0.89 0.84 3d1iB1 GLU 390 H 0.01 0.15 0.08 -0.55 8.60 8.30 3d1iB1 GLU 390 HA 0.01 0.08 0.40 -0.75 4.29 4.03 3d1iB1 GLU 390 HB2 0.01 -0.03 0.13 -0.04 2.09 2.17 3d1iB1 GLU 390 HB3 0.01 0.04 0.01 -0.04 1.99 2.00 3d1iB1 GLU 390 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 3d1iB1 GLU 390 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3d1iB1 ASN 391 H 0.02 0.11 -0.19 -0.55 8.53 7.93 3d1iB1 ASN 391 HA 0.02 0.16 0.61 -0.75 4.76 4.79 3d1iB1 ASN 391 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 3d1iB1 ASN 391 HB3 0.02 0.01 -0.00 -0.04 2.79 2.78 3d1iB1 ASN 391 HD21 0.01 -0.12 -0.24 -0.04 7.03 6.64 3d1iB1 ASN 391 HD22 0.01 0.03 -0.15 -0.04 7.74 7.60 3d1iB1 GLY 392 H 0.03 0.32 0.07 -0.55 8.43 8.30 3d1iB1 GLY 392 HA2 0.04 0.02 0.21 -0.51 4.01 3.77 3d1iB1 GLY 392 HA3 0.05 0.12 0.56 -0.51 4.01 4.22 3d1iB1 LYS 393 H 0.06 0.15 0.11 -0.55 8.42 8.19 3d1iB1 LYS 393 HA 0.05 0.09 0.66 -0.75 4.32 4.36 3d1iB1 LYS 393 HB2 0.05 -0.01 0.08 -0.04 1.87 1.94 3d1iB1 LYS 393 HB3 0.07 -0.04 0.14 -0.04 1.79 1.92 3d1iB1 LYS 393 HG2 0.09 0.19 -0.20 -0.04 1.46 1.49 3d1iB1 LYS 393 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 3d1iB1 LYS 393 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 3d1iB1 LYS 393 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 3d1iB1 LYS 393 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3d1iB1 LYS 393 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 3d1iB1 VAL 394 H 0.05 0.12 0.18 -0.55 8.24 8.04 3d1iB1 VAL 394 HA 0.03 0.05 0.36 -0.75 4.13 3.82 3d1iB1 VAL 394 HG13 0.04 0.00 0.13 -0.04 0.97 1.10 3d1iB1 VAL 394 HG13 0.04 0.00 0.13 -0.04 0.97 1.10 3d1iB1 VAL 394 HG23 -0.05 0.00 0.17 -0.04 0.95 1.02 3d1iB1 VAL 394 HG23 -0.05 0.00 0.17 -0.04 0.95 1.02 3d1iB1 VAL 394 HB 0.03 0.00 0.14 -0.04 2.12 2.25 3d1iB1 TYR 395 H -0.15 0.21 0.26 -0.55 8.29 8.06 3d1iB1 TYR 395 HA 0.04 0.13 0.34 -0.75 4.56 4.32 3d1iB1 TYR 395 HB2 0.05 -0.03 0.10 -0.04 3.06 3.14 3d1iB1 TYR 395 HB3 0.04 0.10 -0.05 -0.04 2.98 3.04 3d1iB1 TYR 395 HD2 0.07 0.21 -0.23 -0.04 7.15 7.15 3d1iB1 TYR 395 HE2 0.05 0.01 -0.15 -0.04 6.85 6.71 3d1iB1 THR 396 H 0.25 0.17 0.08 -0.55 8.28 8.23 3d1iB1 THR 396 HA -0.03 0.07 0.71 -0.75 4.39 4.39 3d1iB1 THR 396 HB 0.22 -0.04 0.04 -0.04 4.32 4.49 3d1iB1 THR 396 HG23 -0.05 0.07 -0.15 -0.04 1.22 1.06 3d1iB1 SER 397 H -0.07 0.54 0.10 -0.55 8.46 8.49 3d1iB1 SER 397 HA 0.20 -0.06 0.44 -0.75 4.49 4.32 3d1iB1 SER 397 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.87 3d1iB1 SER 397 HB3 -0.01 0.13 -0.04 -0.04 3.93 3.97 3d1iB1 HIS 398 H 0.33 0.07 0.13 -0.55 8.41 8.40 3d1iB1 HIS 398 HA 0.12 0.20 0.65 -0.75 4.63 4.84 3d1iB1 HIS 398 HB2 0.16 0.06 0.18 -0.04 3.26 3.62 3d1iB1 HIS 398 HB3 0.23 -0.03 0.19 -0.04 3.20 3.55 3d1iB1 HIS 398 HD2 0.03 -0.01 -0.00 -0.04 6.97 6.94 3d1iB1 HIS 398 HE1 0.09 -0.08 -0.05 -0.04 7.75 7.67 3d1iB1 SER 399 H 0.09 0.03 -0.25 -0.55 8.46 7.78 3d1iB1 SER 399 HA -0.02 0.23 0.72 -0.75 4.49 4.67 3d1iB1 SER 399 HB2 -0.00 0.10 0.08 -0.04 3.95 4.08 3d1iB1 SER 399 HB3 -0.00 -0.07 0.13 -0.04 3.93 3.94 3d1iB1 GLN 400 H -0.00 0.20 0.11 -0.55 8.47 8.23 3d1iB1 GLN 400 HA -0.01 0.43 0.51 -0.75 4.36 4.53 3d1iB1 GLN 400 HB2 -0.15 -0.06 0.18 -0.04 2.15 2.08 3d1iB1 GLN 400 HB3 -0.10 -0.05 -0.03 -0.04 2.02 1.81 3d1iB1 GLN 400 HG2 0.14 -0.08 -0.07 -0.04 2.40 2.34 3d1iB1 GLN 400 HG3 0.04 0.06 -0.22 -0.04 2.39 2.24 3d1iB1 GLN 400 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.81 3d1iB1 GLN 400 HE22 0.21 0.01 0.01 -0.04 7.69 7.89 3d1iB1 ARG 401 H 0.01 0.61 0.36 -0.55 8.46 8.89 3d1iB1 ARG 401 HA -0.11 0.05 0.67 -0.75 4.34 4.20 3d1iB1 ARG 401 HB2 -0.07 -0.16 0.05 -0.04 1.90 1.68 3d1iB1 ARG 401 HB3 -0.10 0.04 -0.45 -0.04 1.80 1.26 3d1iB1 ARG 401 HG2 -0.04 0.31 -0.17 -0.04 1.67 1.74 3d1iB1 ARG 401 HG3 -0.03 0.12 -0.33 -0.04 1.67 1.39 3d1iB1 ARG 401 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.01 3d1iB1 ARG 401 HD3 -0.06 -0.10 -0.07 -0.04 3.22 2.95 3d1iB1 THR 402 H -0.04 0.09 0.11 -0.55 8.28 7.90 3d1iB1 THR 402 HA 0.11 0.14 0.37 -0.75 4.39 4.25 3d1iB1 THR 402 HB -0.04 0.09 0.12 -0.04 4.32 4.45 3d1iB1 THR 402 HG23 -0.06 -0.02 0.04 -0.04 1.22 1.13 3d1iB1 PRO 403 HA -0.10 0.23 0.47 -0.51 4.44 4.53 3d1iB1 PRO 403 HB2 -0.14 -0.09 -0.05 -0.04 2.28 1.95 3d1iB1 PRO 403 HB3 -0.21 0.33 0.21 -0.04 2.02 2.31 3d1iB1 PRO 403 HG2 -0.21 -0.06 0.02 -0.04 2.03 1.75 3d1iB1 PRO 403 HG3 -0.31 0.04 0.05 -0.04 2.03 1.77 3d1iB1 PRO 403 HD2 -0.08 0.01 0.22 -0.04 3.68 3.78 3d1iB1 PRO 403 HD3 -0.36 0.24 0.15 -0.04 3.65 3.64 3d1iB1 ARG 404 H -0.09 0.10 -0.38 -0.55 8.46 7.54 3d1iB1 ARG 404 HA -0.07 0.02 0.38 -0.75 4.34 3.91 3d1iB1 ARG 404 HB2 -0.07 0.02 -0.03 -0.04 1.90 1.78 3d1iB1 ARG 404 HB3 -0.06 0.02 0.01 -0.04 1.80 1.73 3d1iB1 ARG 404 HG2 -0.09 -0.02 0.02 -0.04 1.67 1.54 3d1iB1 ARG 404 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.54 3d1iB1 ARG 404 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.14 3d1iB1 ARG 404 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 3d1iB1 ASP 405 H -0.05 0.43 -0.46 -0.55 8.40 7.77 3d1iB1 ASP 405 HA -0.04 0.08 0.54 -0.75 4.63 4.47 3d1iB1 ASP 405 HB2 -0.04 0.19 -0.01 -0.04 2.71 2.80 3d1iB1 ASP 405 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.68 3d1iB1 MET 406 H -0.04 0.56 -0.36 -0.55 8.47 8.08 3d1iB1 MET 406 HA -0.02 0.07 0.65 -0.75 4.52 4.47 3d1iB1 MET 406 HB2 -0.03 -0.09 0.16 -0.04 2.15 2.15 3d1iB1 MET 406 HB3 -0.03 0.13 -0.20 -0.04 2.03 1.90 3d1iB1 MET 406 HG2 -0.04 -0.07 0.09 -0.04 2.63 2.57 3d1iB1 MET 406 HG3 -0.03 0.07 -0.05 -0.04 2.56 2.50 3d1iB1 MET 406 HE3 -0.03 0.11 -0.21 -0.04 2.10 1.92 3d1iB1 MET 407 H -0.02 0.24 -0.01 -0.55 8.47 8.14 3d1iB1 MET 407 HA -0.02 0.14 0.24 -0.75 4.52 4.12 3d1iB1 MET 407 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.17 3d1iB1 MET 407 HB3 -0.00 -0.04 0.01 -0.04 2.03 1.96 3d1iB1 MET 407 HG2 -0.04 0.14 0.09 -0.04 2.63 2.77 3d1iB1 MET 407 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 3d1iB1 MET 407 HE3 -0.06 -0.00 -0.10 -0.04 2.10 1.89 3d1iB1 GLY 408 H 0.00 0.13 -0.15 -0.55 8.43 7.86 3d1iB1 GLY 408 HA2 0.03 0.04 0.45 -0.51 4.01 4.03 3d1iB1 GLY 408 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 3d1iB1 GLN 409 H -0.00 0.17 -0.20 -0.55 8.47 7.89 3d1iB1 GLN 409 HA 0.00 0.08 0.43 -0.75 4.36 4.13 3d1iB1 GLN 409 HB2 -0.02 0.02 0.14 -0.04 2.15 2.25 3d1iB1 GLN 409 HB3 -0.02 0.10 0.04 -0.04 2.02 2.09 3d1iB1 GLN 409 HG2 -0.01 -0.15 -0.02 -0.04 2.40 2.18 3d1iB1 GLN 409 HG3 -0.03 0.07 0.05 -0.04 2.39 2.44 3d1iB1 GLN 409 HE21 -0.03 0.40 -0.06 -0.04 6.97 7.24 3d1iB1 GLN 409 HE22 -0.02 -0.07 -0.11 -0.04 7.69 7.46 3d1iB1 ALA 410 H -0.01 0.52 0.09 -0.55 8.40 8.46 3d1iB1 ALA 410 HA -0.02 0.37 0.48 -0.75 4.34 4.41 3d1iB1 ALA 410 HB3 -0.07 -0.04 0.12 -0.04 1.41 1.38 3d1iB1 CYS 411 H 0.05 0.27 -0.16 -0.55 8.50 8.12 3d1iB1 CYS 411 HA 0.18 0.17 0.90 -0.75 4.58 5.08 3d1iB1 CYS 411 HB2 0.11 0.02 0.01 -0.04 2.97 3.07 3d1iB1 CYS 411 HB3 0.23 -0.05 -0.05 -0.04 2.97 3.05 3d1iB1 LEU 412 H 0.09 0.48 0.22 -0.55 8.37 8.61 3d1iB1 LEU 412 HA 0.22 0.13 0.28 -0.75 4.35 4.23 3d1iB1 LEU 412 HB2 0.08 -0.01 0.12 -0.04 1.64 1.78 3d1iB1 LEU 412 HB3 0.11 0.10 0.01 -0.04 1.64 1.82 3d1iB1 LEU 412 HG 0.09 0.06 -0.14 -0.04 1.64 1.61 3d1iB1 LEU 412 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.77 3d1iB1 LEU 412 HD23 0.22 0.07 -0.28 -0.04 0.89 0.86 3d1iB1 ASN 413 H 0.06 0.38 -0.04 -0.55 8.53 8.38 3d1iB1 ASN 413 HA 0.04 0.05 0.51 -0.75 4.76 4.61 3d1iB1 ASN 413 HB2 0.03 0.07 0.06 -0.04 2.88 3.00 3d1iB1 ASN 413 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.74 3d1iB1 ASN 413 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 3d1iB1 ASN 413 HD22 0.02 -0.08 -0.06 -0.04 7.74 7.57 3d1iB1 CYS 414 H 0.07 0.12 -0.41 -0.55 8.50 7.72 3d1iB1 CYS 414 HA -0.04 0.09 0.56 -0.75 4.58 4.45 3d1iB1 CYS 414 HB2 0.05 0.11 0.09 -0.04 2.97 3.18 3d1iB1 CYS 414 HB3 -0.15 -0.04 -0.01 -0.04 2.97 2.72 3d1iB1 HIS 415 H 0.19 0.61 0.04 -0.55 8.41 8.70 3d1iB1 HIS 415 HA -0.11 0.07 0.66 -0.75 4.63 4.50 3d1iB1 HIS 415 HB2 0.24 0.08 0.10 -0.04 3.26 3.64 3d1iB1 HIS 415 HB3 -0.11 -0.12 0.10 -0.04 3.20 3.03 3d1iB1 HIS 415 HD2 0.21 0.11 0.06 -0.04 6.97 7.32 3d1iB1 HIS 415 HE1 -0.12 -0.01 -0.03 -0.04 7.75 7.54 3d1iB1 ALA 416 H -0.02 0.39 -0.11 -0.55 8.40 8.11 3d1iB1 ALA 416 HA 0.06 0.18 0.36 -0.75 4.34 4.19 3d1iB1 ALA 416 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 3d1iB1 GLU 417 H -0.07 0.03 -0.38 -0.55 8.60 7.64 3d1iB1 GLU 417 HA 0.00 0.09 0.49 -0.75 4.29 4.12 3d1iB1 GLU 417 HB2 -0.09 -0.01 0.09 -0.04 2.09 2.04 3d1iB1 GLU 417 HB3 -0.13 -0.01 0.05 -0.04 1.99 1.86 3d1iB1 GLU 417 HG2 -0.80 0.01 -0.38 -0.04 2.34 1.13 3d1iB1 GLU 417 HG3 -0.45 -0.01 -0.07 -0.04 2.34 1.77 3d1iB1 TRP 418 H 0.24 0.54 -0.30 -0.55 7.97 7.90 3d1iB1 TRP 418 HA 0.02 0.07 0.84 -0.75 4.62 4.80 3d1iB1 TRP 418 HB2 0.06 0.16 0.03 -0.04 3.23 3.44 3d1iB1 TRP 418 HB3 0.02 0.04 -0.09 -0.04 3.23 3.15 3d1iB1 TRP 418 HD1 0.02 0.10 -0.07 -0.04 7.22 7.23 3d1iB1 TRP 418 HE1 0.02 0.02 -0.07 -0.04 10.20 10.13 3d1iB1 TRP 418 HE3 -0.15 0.02 -0.05 -0.04 7.59 7.37 3d1iB1 TRP 418 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 3d1iB1 TRP 418 HZ3 -0.54 0.01 -0.01 -0.04 7.13 6.55 3d1iB1 TRP 418 HH2 -0.08 0.00 -0.01 -0.04 7.19 7.07 3d1iB1 THR 419 H 0.15 0.08 0.16 -0.55 8.28 8.12 3d1iB1 THR 419 HA 0.08 0.25 0.78 -0.75 4.39 4.75 3d1iB1 THR 419 HB 0.01 -0.05 0.16 -0.04 4.32 4.39 3d1iB1 THR 419 HG23 0.04 0.07 0.03 -0.04 1.22 1.32 3d1iB1 GLU 420 H 0.02 0.22 0.13 -0.55 8.60 8.42 3d1iB1 GLU 420 HA -0.01 0.11 0.43 -0.75 4.29 4.07 3d1iB1 GLU 420 HB2 0.00 0.05 0.13 -0.04 2.09 2.22 3d1iB1 GLU 420 HB3 -0.02 -0.00 0.14 -0.04 1.99 2.08 3d1iB1 GLU 420 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.13 3d1iB1 GLU 420 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.30 3d1iB1 ASP 421 H -0.05 0.12 -0.12 -0.55 8.40 7.80 3d1iB1 ASP 421 HA -0.07 0.09 0.31 -0.75 4.63 4.20 3d1iB1 ASP 421 HB2 -0.07 -0.03 0.09 -0.04 2.71 2.66 3d1iB1 ASP 421 HB3 -0.09 0.07 0.01 -0.04 2.70 2.65 3d1iB1 GLN 422 H -0.15 0.05 -0.34 -0.55 8.47 7.48 3d1iB1 GLN 422 HA -0.31 0.08 0.41 -0.75 4.36 3.78 3d1iB1 GLN 422 HB2 -0.27 0.01 0.17 -0.04 2.15 2.02 3d1iB1 GLN 422 HB3 -0.76 0.06 0.01 -0.04 2.02 1.30 3d1iB1 GLN 422 HG2 -0.16 0.06 0.04 -0.04 2.40 2.30 3d1iB1 GLN 422 HG3 -0.11 -0.09 0.05 -0.04 2.39 2.20 3d1iB1 GLN 422 HE21 0.03 -0.00 0.03 -0.04 6.97 6.99 3d1iB1 GLN 422 HE22 0.14 0.09 0.05 -0.04 7.69 7.93 3d1iB1 ALA 423 H -0.37 0.54 -0.09 -0.55 8.40 7.94 3d1iB1 ALA 423 HA -1.26 0.04 0.50 -0.75 4.34 2.87 3d1iB1 ALA 423 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 3d1iB1 LEU 424 H -0.18 0.60 -0.08 -0.55 8.37 8.16 3d1iB1 LEU 424 HA -0.13 0.01 0.48 -0.75 4.35 3.96 3d1iB1 LEU 424 HB2 -0.07 0.11 0.14 -0.04 1.64 1.77 3d1iB1 LEU 424 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 3d1iB1 LEU 424 HG -0.08 0.11 0.05 -0.04 1.64 1.68 3d1iB1 LEU 424 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.77 3d1iB1 LEU 424 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 3d1iB1 TYR 425 H -0.06 0.52 -0.20 -0.55 8.29 8.01 3d1iB1 TYR 425 HA -0.07 -0.00 0.42 -0.75 4.56 4.16 3d1iB1 TYR 425 HB2 -0.13 0.11 0.17 -0.04 3.06 3.18 3d1iB1 TYR 425 HB3 -0.22 0.13 0.19 -0.04 2.98 3.04 3d1iB1 TYR 425 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.03 3d1iB1 TYR 425 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3d1iB1 ALA 426 H -0.25 0.55 -0.12 -0.55 8.40 8.03 3d1iB1 ALA 426 HA -0.05 -0.00 0.51 -0.75 4.34 4.04 3d1iB1 ALA 426 HB3 -0.25 0.03 0.12 -0.04 1.41 1.27 3d1iB1 ILE 427 H -0.09 0.48 -0.16 -0.55 8.25 7.93 3d1iB1 ILE 427 HA 0.24 0.01 0.45 -0.75 4.18 4.12 3d1iB1 ILE 427 HB -0.11 0.14 0.21 -0.04 1.89 2.09 3d1iB1 ILE 427 HG12 -0.63 -0.05 0.03 -0.04 1.49 0.80 3d1iB1 ILE 427 HG13 -0.16 0.23 0.09 -0.04 1.21 1.34 3d1iB1 ILE 427 HG23 -0.20 -0.03 -0.08 -0.04 0.93 0.58 3d1iB1 ILE 427 HD13 -0.26 -0.03 -0.05 -0.04 0.88 0.51 3d1iB1 ASP 428 H -0.04 0.62 -0.05 -0.55 8.40 8.39 3d1iB1 ASP 428 HA -0.01 -0.01 0.39 -0.75 4.63 4.25 3d1iB1 ASP 428 HB2 -0.06 0.10 0.17 -0.04 2.71 2.87 3d1iB1 ASP 428 HB3 -0.05 -0.04 0.05 -0.04 2.70 2.62 3d1iB1 TYR 429 H 0.02 0.58 -0.17 -0.55 8.29 8.16 3d1iB1 TYR 429 HA -0.12 0.00 0.48 -0.75 4.56 4.18 3d1iB1 TYR 429 HB2 -0.27 0.10 0.16 -0.04 3.06 3.01 3d1iB1 TYR 429 HB3 -0.06 0.08 0.16 -0.04 2.98 3.12 3d1iB1 TYR 429 HD2 -0.15 0.01 -0.16 -0.04 7.15 6.81 3d1iB1 TYR 429 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.66 3d1iB1 ILE 430 H 0.22 0.44 -0.13 -0.55 8.25 8.23 3d1iB1 ILE 430 HA 0.24 -0.01 0.46 -0.75 4.18 4.12 3d1iB1 ILE 430 HB 0.27 0.17 0.20 -0.04 1.89 2.49 3d1iB1 ILE 430 HG12 0.11 -0.08 0.04 -0.04 1.49 1.52 3d1iB1 ILE 430 HG13 0.18 0.04 0.10 -0.04 1.21 1.49 3d1iB1 ILE 430 HG23 0.14 0.01 -0.29 -0.04 0.93 0.75 3d1iB1 ILE 430 HD13 0.08 -0.00 0.04 -0.04 0.88 0.95 3d1iB1 LYS 431 H 0.12 0.58 0.06 -0.55 8.42 8.63 3d1iB1 LYS 431 HA 0.10 0.32 0.64 -0.75 4.32 4.63 3d1iB1 LYS 431 HB2 0.03 -0.01 0.15 -0.04 1.87 1.99 3d1iB1 LYS 431 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 3d1iB1 LYS 431 HG2 0.09 0.14 0.13 -0.04 1.46 1.77 3d1iB1 LYS 431 HG3 0.10 0.11 0.09 -0.04 1.46 1.73 3d1iB1 LYS 431 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 3d1iB1 LYS 431 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 3d1iB1 LYS 431 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3d1iB1 LYS 431 HE3 -0.00 0.05 -0.14 -0.04 2.99 2.86 3d1iB1 ASN 432 H 0.03 0.78 -0.10 -0.55 8.53 8.69 3d1iB1 ASN 432 HA 0.04 0.01 0.40 -0.75 4.76 4.46 3d1iB1 ASN 432 HB2 -0.08 0.12 0.21 -0.04 2.88 3.09 3d1iB1 ASN 432 HB3 -0.04 -0.07 0.03 -0.04 2.79 2.67 3d1iB1 ASN 432 HD21 -0.11 -0.02 -0.06 -0.04 7.03 6.80 3d1iB1 ASN 432 HD22 -0.06 -0.07 -0.03 -0.04 7.74 7.54 3d1iB1 TYR 433 H 0.09 0.56 -0.08 -0.55 8.29 8.31 3d1iB1 TYR 433 HA -0.07 -0.01 0.46 -0.75 4.56 4.18 3d1iB1 TYR 433 HB2 -0.17 0.04 0.17 -0.04 3.06 3.05 3d1iB1 TYR 433 HB3 -0.01 0.08 0.20 -0.04 2.98 3.21 3d1iB1 TYR 433 HD2 -0.05 0.01 -0.02 -0.04 7.15 7.05 3d1iB1 TYR 433 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 3d1iB1 THR 434 H 0.10 0.77 -0.06 -0.55 8.28 8.55 3d1iB1 THR 434 HA -0.18 -0.04 0.41 -0.75 4.39 3.83 3d1iB1 THR 434 HB 0.07 0.25 0.12 -0.04 4.32 4.72 3d1iB1 THR 434 HG23 -0.05 -0.08 -0.26 -0.04 1.22 0.78 3d1iB1 HIS 435 H 0.12 0.72 -0.07 -0.55 8.41 8.64 3d1iB1 HIS 435 HA 0.04 -0.02 0.46 -0.75 4.63 4.35 3d1iB1 HIS 435 HB2 0.02 0.04 0.17 -0.04 3.26 3.45 3d1iB1 HIS 435 HB3 -0.00 0.08 0.17 -0.04 3.20 3.41 3d1iB1 HIS 435 HD2 0.00 -0.02 -0.09 -0.04 6.97 6.82 3d1iB1 HIS 435 HE1 0.05 0.18 0.01 -0.04 7.75 7.95 3d1iB1 GLY 436 H -0.02 0.59 -0.15 -0.55 8.43 8.30 3d1iB1 GLY 436 HA2 -0.12 -0.01 0.53 -0.51 4.01 3.91 3d1iB1 GLY 436 HA3 -0.11 0.07 0.33 -0.51 4.01 3.79 3d1iB1 LYS 437 H -0.24 0.51 -0.17 -0.55 8.42 7.96 3d1iB1 LYS 437 HA -0.08 -0.01 0.58 -0.75 4.32 4.05 3d1iB1 LYS 437 HB2 -0.21 0.12 0.14 -0.04 1.87 1.88 3d1iB1 LYS 437 HB3 -0.11 -0.08 0.05 -0.04 1.79 1.61 3d1iB1 LYS 437 HG2 -0.74 0.27 0.09 -0.04 1.46 1.04 3d1iB1 LYS 437 HG3 -0.38 -0.05 0.02 -0.04 1.46 1.01 3d1iB1 LYS 437 HD2 -0.11 -0.03 -0.00 -0.04 1.69 1.50 3d1iB1 LYS 437 HD3 -0.20 -0.03 -0.15 -0.04 1.68 1.25 3d1iB1 LYS 437 HE2 -0.52 0.03 -0.01 -0.04 2.99 2.45 3d1iB1 LYS 437 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 3d1iB1 ILE 438 H -0.04 0.57 -0.04 -0.55 8.25 8.19 3d1iB1 ILE 438 HA 0.29 -0.00 0.58 -0.75 4.18 4.30 3d1iB1 ILE 438 HB 0.01 0.16 0.25 -0.04 1.89 2.26 3d1iB1 ILE 438 HG12 0.28 -0.07 -0.00 -0.04 1.49 1.66 3d1iB1 ILE 438 HG13 0.11 0.11 0.01 -0.04 1.21 1.39 3d1iB1 ILE 438 HG23 0.34 -0.01 -0.07 -0.04 0.93 1.14 3d1iB1 ILE 438 HD13 0.22 -0.02 -0.16 -0.04 0.88 0.89 3d1iB1 VAL 439 H -0.17 0.74 -0.01 -0.55 8.24 8.25 3d1iB1 VAL 439 HA -0.01 -0.04 0.39 -0.75 4.13 3.72 3d1iB1 VAL 439 HB -0.14 0.13 0.21 -0.04 2.12 2.27 3d1iB1 VAL 439 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 3d1iB1 VAL 439 HG23 -0.38 0.05 0.07 -0.04 0.95 0.64 3d1iB1 LYS 440 H 0.00 0.60 -0.13 -0.55 8.42 8.33 3d1iB1 LYS 440 HA 0.12 -0.00 0.49 -0.75 4.32 4.18 3d1iB1 LYS 440 HB2 0.07 0.07 0.19 -0.04 1.87 2.16 3d1iB1 LYS 440 HB3 0.24 -0.06 0.06 -0.04 1.79 1.99 3d1iB1 LYS 440 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 3d1iB1 LYS 440 HG3 -0.01 0.18 0.10 -0.04 1.46 1.69 3d1iB1 LYS 440 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 3d1iB1 LYS 440 HD3 0.08 -0.04 0.00 -0.04 1.68 1.69 3d1iB1 LYS 440 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 3d1iB1 LYS 440 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3d1iB1 SER 441 H 0.13 0.66 -0.17 -0.55 8.46 8.53 3d1iB1 SER 441 HA 0.21 -0.05 0.40 -0.75 4.49 4.30 3d1iB1 SER 441 HB2 0.29 0.15 0.26 -0.04 3.95 4.60 3d1iB1 SER 441 HB3 0.24 -0.09 0.05 -0.04 3.93 4.09 3d1iB1 GLU 442 H -0.02 0.62 -0.18 -0.55 8.60 8.48 3d1iB1 GLU 442 HA -0.51 -0.01 0.46 -0.75 4.29 3.47 3d1iB1 GLU 442 HB2 -0.05 0.18 0.14 -0.04 2.09 2.32 3d1iB1 GLU 442 HB3 -0.17 -0.12 -0.03 -0.04 1.99 1.63 3d1iB1 GLU 442 HG2 -0.87 -0.05 -0.05 -0.04 2.34 1.33 3d1iB1 GLU 442 HG3 -0.02 0.32 0.03 -0.04 2.34 2.63 3d1iB1 TYR 443 H 0.07 0.62 -0.10 -0.55 8.29 8.32 3d1iB1 TYR 443 HA -0.19 -0.01 0.42 -0.75 4.56 4.01 3d1iB1 TYR 443 HB2 -0.16 0.01 0.12 -0.04 3.06 2.99 3d1iB1 TYR 443 HB3 -0.18 0.17 0.23 -0.04 2.98 3.15 3d1iB1 TYR 443 HD2 -0.92 0.02 -0.05 -0.04 7.15 6.15 3d1iB1 TYR 443 HE2 -0.89 -0.01 -0.04 -0.04 6.85 5.87 3d1iB1 TRP 444 H 0.18 0.58 -0.15 -0.55 7.97 8.02 3d1iB1 TRP 444 HA -0.21 0.01 0.45 -0.75 4.62 4.11 3d1iB1 TRP 444 HB2 0.01 0.11 0.15 -0.04 3.23 3.46 3d1iB1 TRP 444 HB3 -0.02 -0.07 -0.02 -0.04 3.23 3.08 3d1iB1 TRP 444 HD1 0.13 0.21 0.01 -0.04 7.22 7.52 3d1iB1 TRP 444 HE1 0.09 -0.02 -0.01 -0.04 10.20 10.22 3d1iB1 TRP 444 HE3 -0.03 -0.03 -0.06 -0.04 7.59 7.43 3d1iB1 TRP 444 HZ2 0.09 -0.01 -0.02 -0.04 7.44 7.46 3d1iB1 TRP 444 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 3d1iB1 TRP 444 HH2 0.06 0.00 -0.02 -0.04 7.19 7.20 3d1iB1 LEU 445 H -0.01 0.72 0.01 -0.55 8.37 8.55 3d1iB1 LEU 445 HA -0.09 -0.02 0.54 -0.75 4.35 4.03 3d1iB1 LEU 445 HB2 -0.34 0.10 0.20 -0.04 1.64 1.57 3d1iB1 LEU 445 HB3 -0.28 -0.04 -0.03 -0.04 1.64 1.25 3d1iB1 LEU 445 HG -0.02 0.02 0.01 -0.04 1.64 1.60 3d1iB1 LEU 445 HD13 -0.39 0.03 -0.11 -0.04 0.93 0.41 3d1iB1 LEU 445 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 3d1iB1 ALA 446 H -0.24 0.75 -0.19 -0.55 8.40 8.17 3d1iB1 ALA 446 HA -0.17 -0.03 0.31 -0.75 4.34 3.70 3d1iB1 ALA 446 HB3 -0.22 0.04 0.09 -0.04 1.41 1.28 3d1iB1 LYS 447 H -0.39 0.46 -0.19 -0.55 8.42 7.74 3d1iB1 LYS 447 HA -0.27 0.01 0.40 -0.75 4.32 3.70 3d1iB1 LYS 447 HB2 -0.85 0.10 0.14 -0.04 1.87 1.22 3d1iB1 LYS 447 HB3 -0.27 0.09 0.14 -0.04 1.79 1.71 3d1iB1 LYS 447 HG2 -0.13 -0.02 -0.10 -0.04 1.46 1.16 3d1iB1 LYS 447 HG3 -0.29 -0.03 0.04 -0.04 1.46 1.14 3d1iB1 LYS 447 HD2 -0.72 -0.01 -0.02 -0.04 1.69 0.91 3d1iB1 LYS 447 HD3 -0.67 -0.00 -0.02 -0.04 1.68 0.95 3d1iB1 LYS 447 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3d1iB1 LYS 447 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 3d1iB1 MET 448 H -0.08 0.57 -0.12 -0.55 8.47 8.29 3d1iB1 MET 448 HA 0.00 -0.01 0.44 -0.75 4.52 4.20 3d1iB1 MET 448 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 3d1iB1 MET 448 HB3 -0.09 0.13 0.20 -0.04 2.03 2.23 3d1iB1 MET 448 HG2 0.18 -0.02 -0.29 -0.04 2.63 2.46 3d1iB1 MET 448 HG3 0.06 -0.06 -0.09 -0.04 2.56 2.42 3d1iB1 MET 448 HE3 -0.65 0.01 0.00 -0.04 2.10 1.41 3d1iB1 ILE 449 H -0.14 0.73 -0.02 -0.55 8.25 8.28 3d1iB1 ILE 449 HA -0.05 -0.04 0.34 -0.75 4.18 3.67 3d1iB1 ILE 449 HB -0.12 0.08 0.14 -0.04 1.89 1.94 3d1iB1 ILE 449 HG12 -0.58 -0.11 0.03 -0.04 1.49 0.79 3d1iB1 ILE 449 HG13 -0.42 0.09 0.08 -0.04 1.21 0.91 3d1iB1 ILE 449 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 3d1iB1 ILE 449 HD13 -0.18 0.02 -0.16 -0.04 0.88 0.51 3d1iB1 ASP 450 H -0.06 0.67 -0.22 -0.55 8.40 8.24 3d1iB1 ASP 450 HA 0.01 -0.01 0.42 -0.75 4.63 4.29 3d1iB1 ASP 450 HB2 -0.08 0.13 0.11 -0.04 2.71 2.83 3d1iB1 ASP 450 HB3 -0.04 -0.08 0.05 -0.04 2.70 2.59 3d1iB1 LEU 451 H 0.00 0.44 -0.36 -0.55 8.37 7.90 3d1iB1 LEU 451 HA -0.03 -0.00 0.61 -0.75 4.35 4.17 3d1iB1 LEU 451 HB2 -0.06 0.20 0.15 -0.04 1.64 1.89 3d1iB1 LEU 451 HB3 -0.11 -0.13 0.04 -0.04 1.64 1.40 3d1iB1 LEU 451 HG -0.05 0.19 0.07 -0.04 1.64 1.81 3d1iB1 LEU 451 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.86 3d1iB1 LEU 451 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 3d1iB1 PHE 452 H 0.24 0.52 -0.22 -0.55 8.34 8.32 3d1iB1 PHE 452 HA -0.02 -0.03 0.37 -0.75 4.62 4.18 3d1iB1 PHE 452 HB2 -0.02 0.22 0.11 -0.04 3.15 3.42 3d1iB1 PHE 452 HB3 0.00 0.07 -0.07 -0.04 3.06 3.02 3d1iB1 PHE 452 HD2 -0.05 0.13 0.02 -0.04 7.28 7.34 3d1iB1 PHE 452 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 3d1iB1 PHE 452 HZ 0.00 -0.10 -0.29 -0.04 7.32 6.90 3d1iB1 PRO 453 HA 0.07 0.08 0.52 -0.51 4.44 4.59 3d1iB1 PRO 453 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 3d1iB1 PRO 453 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3d1iB1 PRO 453 HG2 0.05 0.03 0.06 -0.04 2.03 2.12 3d1iB1 PRO 453 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 3d1iB1 PRO 453 HD2 0.08 0.28 -0.09 -0.04 3.68 3.91 3d1iB1 PRO 453 HD3 0.16 0.18 0.10 -0.04 3.65 4.06 3d1iB1 VAL 454 H 0.01 0.28 -0.32 -0.55 8.24 7.66 3d1iB1 VAL 454 HA -0.00 0.04 0.41 -0.75 4.13 3.82 3d1iB1 VAL 454 HB -0.03 0.10 0.15 -0.04 2.12 2.31 3d1iB1 VAL 454 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3d1iB1 VAL 454 HG23 -0.01 0.03 0.06 -0.04 0.95 0.99 3d1iB1 ALA 455 H -0.05 0.76 -0.03 -0.55 8.40 8.53 3d1iB1 ALA 455 HA -0.06 -0.02 0.40 -0.75 4.34 3.91 3d1iB1 ALA 455 HB3 -0.16 -0.00 0.07 -0.04 1.41 1.27 3d1iB1 LYS 456 H 0.00 0.71 -0.07 -0.55 8.42 8.50 3d1iB1 LYS 456 HA 0.01 0.03 0.36 -0.75 4.32 3.96 3d1iB1 ARG 457 H 0.01 0.60 -0.15 -0.55 8.46 8.36 3d1iB1 ARG 457 HA 0.01 0.01 0.39 -0.75 4.34 3.99 3d1iB1 ARG 457 HB2 0.00 0.13 0.18 -0.04 1.90 2.18 3d1iB1 ARG 457 HB3 0.00 -0.07 0.08 -0.04 1.80 1.77 3d1iB1 ARG 457 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 3d1iB1 ARG 457 HG3 0.02 -0.02 0.07 -0.04 1.67 1.69 3d1iB1 ARG 457 HD2 0.01 0.07 -0.05 -0.04 3.22 3.21 3d1iB1 ARG 457 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 3d1iB1 ALA 458 H -0.01 0.45 -0.24 -0.55 8.40 8.05 3d1iB1 ALA 458 HA -0.01 0.04 0.54 -0.75 4.34 4.16 3d1iB1 ALA 458 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.43 3d1iB1 GLY 459 H -0.01 0.43 -0.39 -0.55 8.43 7.91 3d1iB1 GLY 459 HA2 -0.00 0.02 0.26 -0.51 4.01 3.77 3d1iB1 GLY 459 HA3 -0.01 0.05 0.47 -0.51 4.01 4.01 3d1iB1 VAL 460 H -0.02 0.48 -0.04 -0.55 8.24 8.11 3d1iB1 VAL 460 HA -0.03 0.01 0.40 -0.75 4.13 3.76 3d1iB1 VAL 460 HB -0.06 0.03 -0.10 -0.04 2.12 1.96 3d1iB1 VAL 460 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.72 3d1iB1 VAL 460 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 3d1iB1 SER 461 H -0.02 0.05 0.18 -0.55 8.46 8.12 3d1iB1 SER 461 HA -0.01 0.19 0.36 -0.75 4.49 4.27 3d1iB1 SER 461 HB2 -0.00 -0.08 0.15 -0.04 3.95 3.97 3d1iB1 SER 461 HB3 -0.01 0.17 0.17 -0.04 3.93 4.22 3d1iB1 GLU 462 H 0.00 0.22 0.19 -0.55 8.60 8.46 3d1iB1 GLU 462 HA 0.02 0.14 0.50 -0.75 4.29 4.19 3d1iB1 GLU 462 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 3d1iB1 GLU 462 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 3d1iB1 GLU 462 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 3d1iB1 GLU 462 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 3d1iB1 ASP 463 H 0.00 0.10 -0.16 -0.55 8.40 7.79 3d1iB1 ASP 463 HA 0.00 0.11 0.47 -0.75 4.63 4.47 3d1iB1 ASP 463 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.70 3d1iB1 ASP 463 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.67 3d1iB1 VAL 464 H -0.01 0.13 -0.26 -0.55 8.24 7.55 3d1iB1 VAL 464 HA -0.02 0.06 0.49 -0.75 4.13 3.91 3d1iB1 VAL 464 HB -0.04 0.10 0.07 -0.04 2.12 2.22 3d1iB1 VAL 464 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 3d1iB1 VAL 464 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 3d1iB1 LEU 465 H -0.02 0.59 -0.12 -0.55 8.37 8.28 3d1iB1 LEU 465 HA -0.08 0.02 0.37 -0.75 4.35 3.90 3d1iB1 LEU 465 HB2 0.04 0.01 0.13 -0.04 1.64 1.79 3d1iB1 LEU 465 HB3 0.15 0.04 0.02 -0.04 1.64 1.81 3d1iB1 LEU 465 HG -0.03 0.15 -0.22 -0.04 1.64 1.50 3d1iB1 LEU 465 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.85 3d1iB1 LEU 465 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 3d1iB1 ASN 466 H 0.03 0.65 -0.23 -0.55 8.53 8.43 3d1iB1 ASN 466 HA 0.06 0.03 0.42 -0.75 4.76 4.52 3d1iB1 ASN 466 HB2 0.02 0.08 0.15 -0.04 2.88 3.08 3d1iB1 ASN 466 HB3 0.01 -0.05 0.00 -0.04 2.79 2.71 3d1iB1 ASN 466 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 3d1iB1 ASN 466 HD22 0.01 -0.06 -0.09 -0.04 7.74 7.56 3d1iB1 GLN 467 H 0.02 0.53 -0.11 -0.55 8.47 8.37 3d1iB1 GLN 467 HA 0.03 -0.00 0.56 -0.75 4.36 4.19 3d1iB1 GLN 467 HB2 0.00 0.17 0.21 -0.04 2.15 2.49 3d1iB1 GLN 467 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.92 3d1iB1 GLN 467 HG2 0.01 -0.05 0.06 -0.04 2.40 2.37 3d1iB1 GLN 467 HG3 0.01 0.17 0.10 -0.04 2.39 2.63 3d1iB1 GLN 467 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 3d1iB1 GLN 467 HE22 -0.00 0.02 -0.17 -0.04 7.69 7.49 3d1iB1 ALA 468 H 0.04 0.57 -0.22 -0.55 8.40 8.24 3d1iB1 ALA 468 HA 0.08 -0.02 0.44 -0.75 4.34 4.09 3d1iB1 ALA 468 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 3d1iB1 ARG 469 H 0.19 0.53 -0.13 -0.55 8.46 8.50 3d1iB1 ARG 469 HA 0.17 -0.02 0.45 -0.75 4.34 4.18 3d1iB1 ARG 469 HB2 0.06 0.11 0.18 -0.04 1.90 2.21 3d1iB1 ARG 469 HB3 -0.01 -0.12 0.05 -0.04 1.80 1.67 3d1iB1 ARG 469 HG2 -0.04 -0.11 -0.11 -0.04 1.67 1.37 3d1iB1 ARG 469 HG3 0.33 0.20 0.03 -0.04 1.67 2.20 3d1iB1 ARG 469 HD2 0.07 -0.08 -0.18 -0.04 3.22 2.99 3d1iB1 ARG 469 HD3 -0.02 -0.01 -0.23 -0.04 3.22 2.92 3d1iB1 GLU 470 H 0.07 0.53 -0.20 -0.55 8.60 8.45 3d1iB1 GLU 470 HA 0.02 0.03 0.48 -0.75 4.29 4.07 3d1iB1 GLU 470 HB2 0.04 0.18 0.20 -0.04 2.09 2.47 3d1iB1 GLU 470 HB3 0.02 -0.07 0.04 -0.04 1.99 1.93 3d1iB1 GLU 470 HG2 0.00 0.17 0.11 -0.04 2.34 2.58 3d1iB1 GLU 470 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3d1iB1 LEU 471 H 0.10 0.45 -0.21 -0.55 8.37 8.17 3d1iB1 LEU 471 HA 0.13 -0.01 0.52 -0.75 4.35 4.24 3d1iB1 LEU 471 HB2 0.11 0.18 0.19 -0.04 1.64 2.07 3d1iB1 LEU 471 HB3 0.10 -0.02 0.04 -0.04 1.64 1.72 3d1iB1 LEU 471 HG 0.06 0.12 0.07 -0.04 1.64 1.85 3d1iB1 LEU 471 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 3d1iB1 LEU 471 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 3d1iB1 HIS 472 H 0.22 0.52 -0.18 -0.55 8.41 8.42 3d1iB1 HIS 472 HA 0.06 -0.04 0.40 -0.75 4.63 4.29 3d1iB1 HIS 472 HB2 0.01 0.09 0.11 -0.04 3.26 3.43 3d1iB1 HIS 472 HB3 -0.05 0.15 0.14 -0.04 3.20 3.40 3d1iB1 HIS 472 HD2 0.03 -0.14 0.10 -0.04 6.97 6.91 3d1iB1 HIS 472 HE1 -1.08 -0.05 0.02 -0.04 7.75 6.60 3d1iB1 TYR 473 H 0.17 0.51 -0.19 -0.55 8.29 8.22 3d1iB1 TYR 473 HA -0.12 0.03 0.47 -0.75 4.56 4.19 3d1iB1 TYR 473 HB2 -0.11 0.15 0.21 -0.04 3.06 3.26 3d1iB1 TYR 473 HB3 -0.01 0.11 0.19 -0.04 2.98 3.22 3d1iB1 TYR 473 HD2 -0.10 0.17 -0.17 -0.04 7.15 7.01 3d1iB1 TYR 473 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.68 3d1iB1 ASP 474 H 0.25 0.39 -0.20 -0.55 8.40 8.29 3d1iB1 ASP 474 HA 0.10 -0.03 0.34 -0.75 4.63 4.29 3d1iB1 ASP 474 HB2 0.24 0.14 0.17 -0.04 2.71 3.21 3d1iB1 ASP 474 HB3 0.41 -0.05 0.00 -0.04 2.70 3.02 3d1iB1 ALA 475 H 0.22 0.68 -0.01 -0.55 8.40 8.74 3d1iB1 ALA 475 HA 0.26 -0.01 0.47 -0.75 4.34 4.31 3d1iB1 ALA 475 HB3 0.18 0.01 0.07 -0.04 1.41 1.63 3d1iB1 HIS 476 H 0.28 0.76 -0.21 -0.55 8.41 8.69 3d1iB1 HIS 476 HA 0.44 -0.02 0.49 -0.75 4.63 4.79 3d1iB1 HIS 476 HB2 0.08 0.02 0.11 -0.04 3.26 3.44 3d1iB1 HIS 476 HB3 -0.13 0.15 0.22 -0.04 3.20 3.40 3d1iB1 HIS 476 HD2 -0.13 -0.06 -0.24 -0.04 6.97 6.49 3d1iB1 HIS 476 HE1 0.43 -0.02 -0.08 -0.04 7.75 8.04 3d1iB1 LEU 477 H -0.02 0.72 0.09 -0.55 8.37 8.61 3d1iB1 LEU 477 HA -0.10 -0.05 0.35 -0.75 4.35 3.80 3d1iB1 LEU 477 HB2 -0.30 0.05 0.13 -0.04 1.64 1.48 3d1iB1 LEU 477 HB3 -0.47 0.09 0.19 -0.04 1.64 1.41 3d1iB1 LEU 477 HG -0.67 0.00 -0.30 -0.04 1.64 0.64 3d1iB1 LEU 477 HD13 -0.20 -0.03 -0.03 -0.04 0.93 0.63 3d1iB1 LEU 477 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.71 3d1iB1 TYR 478 H 0.00 0.66 -0.20 -0.55 8.29 8.20 3d1iB1 TYR 478 HA 0.11 -0.03 0.37 -0.75 4.56 4.25 3d1iB1 TYR 478 HB2 0.18 0.10 0.07 -0.04 3.06 3.37 3d1iB1 TYR 478 HB3 0.19 0.15 0.16 -0.04 2.98 3.43 3d1iB1 TYR 478 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 3d1iB1 TYR 478 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 3d1iB1 TRP 479 H 0.35 0.36 -0.43 -0.55 7.97 7.70 3d1iB1 TRP 479 HA 0.28 0.08 0.79 -0.75 4.62 5.02 3d1iB1 TRP 479 HB2 0.12 -0.03 0.07 -0.04 3.23 3.35 3d1iB1 TRP 479 HB3 0.03 0.22 0.22 -0.04 3.23 3.65 3d1iB1 TRP 479 HD1 0.12 0.01 0.04 -0.04 7.22 7.36 3d1iB1 TRP 479 HE1 0.10 0.01 -0.08 -0.04 10.20 10.20 3d1iB1 TRP 479 HE3 -0.38 0.13 0.13 -0.04 7.59 7.43 3d1iB1 TRP 479 HZ2 0.28 -0.04 -0.12 -0.04 7.44 7.52 3d1iB1 TRP 479 HZ3 -0.24 0.07 -0.07 -0.04 7.13 6.85 3d1iB1 TRP 479 HH2 0.27 -0.01 -0.11 -0.04 7.19 7.30 3d1iB1 GLU 480 H -0.27 0.85 0.19 -0.55 8.60 8.83 3d1iB1 GLU 480 HA -1.91 -0.01 0.23 -0.75 4.29 1.85 3d1iB1 GLU 480 HB2 -1.11 0.14 0.10 -0.04 2.09 1.19 3d1iB1 GLU 480 HB3 -0.53 -0.02 -0.04 -0.04 1.99 1.36 3d1iB1 GLU 480 HG2 -0.70 -0.11 0.07 -0.04 2.34 1.56 3d1iB1 GLU 480 HG3 -1.11 0.02 -0.01 -0.04 2.34 1.20 3d1iB1 TRP 481 H -0.19 0.52 -0.25 -0.55 7.97 7.51 3d1iB1 TRP 481 HA -0.65 -0.02 0.37 -0.75 4.62 3.57 3d1iB1 TRP 481 HB2 -0.58 0.21 0.09 -0.04 3.23 2.91 3d1iB1 TRP 481 HB3 -1.36 0.04 -0.09 -0.04 3.23 1.78 3d1iB1 TRP 481 HD1 -3.06 -0.00 -0.24 -0.04 7.22 3.88 3d1iB1 TRP 481 HE1 -0.61 -0.01 -0.05 -0.04 10.20 9.49 3d1iB1 TRP 481 HE3 -0.61 0.08 -0.03 -0.04 7.59 6.99 3d1iB1 TRP 481 HZ2 -0.27 -0.03 -0.07 -0.04 7.44 7.03 3d1iB1 TRP 481 HZ3 -0.72 0.03 -0.11 -0.04 7.13 6.29 3d1iB1 TRP 481 HH2 -0.10 0.32 -0.05 -0.04 7.19 7.31 3d1iB1 TRP 482 H -0.24 0.61 -0.40 -0.55 7.97 7.39 3d1iB1 TRP 482 HA 0.02 -0.04 0.35 -0.75 4.62 4.19 3d1iB1 TRP 482 HB2 -0.01 0.19 0.06 -0.04 3.23 3.43 3d1iB1 TRP 482 HB3 0.04 -0.08 0.00 -0.04 3.23 3.16 3d1iB1 TRP 482 HD1 0.08 0.27 -0.03 -0.04 7.22 7.50 3d1iB1 TRP 482 HE1 -0.05 0.02 -0.00 -0.04 10.20 10.13 3d1iB1 TRP 482 HE3 0.12 -0.08 -0.05 -0.04 7.59 7.54 3d1iB1 TRP 482 HZ2 -0.27 0.00 -0.17 -0.04 7.44 6.96 3d1iB1 TRP 482 HZ3 0.19 -0.11 -0.10 -0.04 7.13 7.07 3d1iB1 TRP 482 HH2 0.10 0.02 -0.08 -0.04 7.19 7.18 3d1iB1 THR 483 H -0.38 0.20 -0.04 -0.55 8.28 7.51 3d1iB1 THR 483 HA -0.02 0.15 0.65 -0.75 4.39 4.41 3d1iB1 THR 483 HB -0.14 -0.03 -0.09 -0.04 4.32 4.02 3d1iB1 THR 483 HG23 0.16 0.03 -0.04 -0.04 1.22 1.34 3d1iB1 ALA 484 H -0.40 0.50 -0.25 -0.55 8.40 7.71 3d1iB1 ALA 484 HA -0.13 0.07 0.50 -0.75 4.34 4.04 3d1iB1 ALA 484 HB3 -0.47 -0.05 -0.16 -0.04 1.41 0.69 3d1iB1 GLU 485 H -0.35 0.37 -0.19 -0.55 8.60 7.88 3d1iB1 GLU 485 HA -0.17 -0.07 0.33 -0.75 4.29 3.63 3d1iB1 GLU 485 HB2 -0.62 0.29 0.07 -0.04 2.09 1.79 3d1iB1 GLU 485 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.87 3d1iB1 GLU 485 HG2 -0.13 -0.08 -0.30 -0.04 2.34 1.79 3d1iB1 GLU 485 HG3 -0.17 0.08 -0.19 -0.04 2.34 2.01 3d1iB1 ASN 486 H 0.03 0.05 0.10 -0.55 8.53 8.16 3d1iB1 ASN 486 HA -0.01 0.28 0.32 -0.75 4.76 4.60 3d1iB1 ASN 486 HB2 0.04 -0.09 0.09 -0.04 2.88 2.88 3d1iB1 ASN 486 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 3d1iB1 ASN 486 HD21 0.10 -0.16 0.08 -0.04 7.03 7.01 3d1iB1 ASN 486 HD22 0.10 0.07 0.06 -0.04 7.74 7.93 3d1iB1 SER 487 H -0.00 0.01 -0.22 -0.55 8.46 7.70 3d1iB1 SER 487 HA -0.11 0.25 0.52 -0.75 4.49 4.39 3d1iB1 SER 487 HB2 -0.31 0.04 0.09 -0.04 3.95 3.73 3d1iB1 SER 487 HB3 -1.21 0.08 -0.00 -0.04 3.93 2.75 3d1iB1 VAL 488 H 0.09 0.32 -0.34 -0.55 8.24 7.76 3d1iB1 VAL 488 HA 0.17 0.18 0.26 -0.75 4.13 3.98 3d1iB1 VAL 488 HB 0.07 0.01 0.17 -0.04 2.12 2.33 3d1iB1 VAL 488 HG13 0.12 0.01 0.11 -0.04 0.97 1.17 3d1iB1 VAL 488 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 3d1iB1 GLY 489 H 0.28 0.01 -0.31 -0.55 8.43 7.85 3d1iB1 GLY 489 HA2 0.16 -0.03 0.16 -0.51 4.01 3.78 3d1iB1 GLY 489 HA3 0.06 0.22 0.38 -0.51 4.01 4.17 3d1iB1 PHE 490 H 0.21 0.55 -0.57 -0.55 8.34 7.98 3d1iB1 PHE 490 HA 0.11 0.07 0.22 -0.75 4.62 4.26 3d1iB1 PHE 490 HB2 0.02 0.13 0.10 -0.04 3.15 3.35 3d1iB1 PHE 490 HB3 -0.07 -0.06 0.06 -0.04 3.06 2.95 3d1iB1 PHE 490 HD2 0.12 0.01 -0.10 -0.04 7.28 7.27 3d1iB1 PHE 490 HE2 0.08 0.00 -0.07 -0.04 7.38 7.35 3d1iB1 PHE 490 HZ 0.15 0.01 -0.03 -0.04 7.32 7.41 3d1iB1 HIS 491 H 0.16 -0.03 -0.33 -0.55 8.41 7.67 3d1iB1 HIS 491 HA 0.27 0.07 0.30 -0.75 4.63 4.52 3d1iB1 HIS 491 HB2 0.28 -0.07 -0.11 -0.04 3.26 3.33 3d1iB1 HIS 491 HB3 0.35 0.06 -0.08 -0.04 3.20 3.48 3d1iB1 HIS 491 HD2 0.34 0.05 -0.11 -0.04 6.97 7.21 3d1iB1 HIS 491 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 3d1iB1 ASN 492 H 0.22 0.28 -0.65 -0.55 8.53 7.83 3d1iB1 ASN 492 HA 0.11 0.06 0.61 -0.75 4.76 4.78 3d1iB1 ASN 492 HB2 0.27 0.31 -0.37 -0.04 2.88 3.05 3d1iB1 ASN 492 HB3 0.34 -0.16 0.09 -0.04 2.79 3.02 3d1iB1 ASN 492 HD21 0.17 0.58 0.10 -0.04 7.03 7.84 3d1iB1 ASN 492 HD22 0.11 -0.03 -0.02 -0.04 7.74 7.76 3d1iB1 PRO 493 HA -0.01 0.13 0.35 -0.51 4.44 4.39 3d1iB1 PRO 493 HG2 -0.07 0.00 0.09 -0.04 2.03 2.01 3d1iB1 PRO 493 HG2 -0.07 0.00 0.09 -0.04 2.03 2.01 3d1iB1 PRO 493 HG3 -0.06 0.12 0.06 -0.04 2.03 2.11 3d1iB1 PRO 493 HG3 -0.06 0.12 0.06 -0.04 2.03 2.11 3d1iB1 PRO 493 HB2 0.02 0.03 0.02 -0.04 2.28 2.30 3d1iB1 PRO 493 HB3 0.02 0.08 0.08 -0.04 2.02 2.17 3d1iB1 PRO 493 HD2 -0.01 0.03 0.14 -0.04 3.68 3.80 3d1iB1 PRO 493 HD3 -0.09 0.41 0.07 -0.04 3.65 4.00 3d1iB1 ASP 494 H 0.01 0.15 -0.10 -0.55 8.40 7.90 3d1iB1 ASP 494 HA 0.00 0.10 0.42 -0.75 4.63 4.40 3d1iB1 ASP 494 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 3d1iB1 ASP 494 HB3 0.01 0.04 0.01 -0.04 2.70 2.73 3d1iB1 GLN 495 H 0.04 0.13 -0.26 -0.55 8.47 7.84 3d1iB1 GLN 495 HA 0.17 0.07 0.54 -0.75 4.36 4.39 3d1iB1 GLN 495 HB2 0.16 0.03 0.09 -0.04 2.15 2.39 3d1iB1 GLN 495 HB3 0.21 0.12 0.13 -0.04 2.02 2.44 3d1iB1 GLN 495 HG2 0.23 -0.03 -0.12 -0.04 2.40 2.43 3d1iB1 GLN 495 HG3 0.28 -0.02 0.05 -0.04 2.39 2.66 3d1iB1 GLN 495 HE21 0.19 -0.02 0.03 -0.04 6.97 7.14 3d1iB1 GLN 495 HE22 0.12 0.12 0.07 -0.04 7.69 7.97 3d1iB1 ALA 496 H -0.34 0.60 0.00 -0.55 8.40 8.12 3d1iB1 ALA 496 HA -2.32 0.01 0.44 -0.75 4.34 1.72 3d1iB1 ALA 496 HB3 -0.87 0.03 0.07 -0.04 1.41 0.61 3d1iB1 ARG 497 H -0.17 0.50 -0.22 -0.55 8.46 8.02 3d1iB1 ARG 497 HA -0.09 0.02 0.40 -0.75 4.34 3.92 3d1iB1 ARG 497 HB2 0.12 0.06 0.13 -0.04 1.90 2.17 3d1iB1 ARG 497 HB3 0.02 0.10 0.19 -0.04 1.80 2.06 3d1iB1 ARG 497 HG2 0.07 -0.01 -0.17 -0.04 1.67 1.51 3d1iB1 ARG 497 HG3 0.28 -0.01 0.02 -0.04 1.67 1.92 3d1iB1 ARG 497 HD2 0.08 -0.00 -0.00 -0.04 3.22 3.26 3d1iB1 ARG 497 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 3d1iB1 GLU 498 H -0.00 0.54 -0.05 -0.55 8.60 8.54 3d1iB1 GLU 498 HA 0.01 0.02 0.42 -0.75 4.29 3.98 3d1iB1 GLU 498 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 3d1iB1 GLU 498 HB3 0.25 0.03 0.16 -0.04 1.99 2.38 3d1iB1 GLU 498 HG2 -0.04 -0.02 -0.13 -0.04 2.34 2.12 3d1iB1 GLU 498 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 3d1iB1 SER 499 H 0.05 0.61 -0.14 -0.55 8.46 8.43 3d1iB1 SER 499 HA 0.16 -0.03 0.45 -0.75 4.49 4.31 3d1iB1 SER 499 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.93 3d1iB1 SER 499 HB3 0.06 0.09 0.22 -0.04 3.93 4.26 3d1iB1 LEU 500 H -0.14 0.67 0.02 -0.55 8.37 8.37 3d1iB1 LEU 500 HA 0.18 0.10 0.41 -0.75 4.35 4.28 3d1iB1 LEU 500 HB2 -0.13 0.07 0.17 -0.04 1.64 1.70 3d1iB1 LEU 500 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.57 3d1iB1 LEU 500 HG -0.38 0.03 0.14 -0.04 1.64 1.40 3d1iB1 LEU 500 HD13 -0.25 -0.03 -0.08 -0.04 0.93 0.53 3d1iB1 LEU 500 HD23 0.31 0.02 0.06 -0.04 0.89 1.23 3d1iB1 MET 501 H -0.01 0.63 -0.14 -0.55 8.47 8.40 3d1iB1 MET 501 HA -0.01 -0.01 0.56 -0.75 4.52 4.31 3d1iB1 MET 501 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 3d1iB1 MET 501 HB3 -0.02 -0.07 0.04 -0.04 2.03 1.94 3d1iB1 MET 501 HG2 -0.01 -0.06 0.05 -0.04 2.63 2.57 3d1iB1 MET 501 HG3 -0.00 0.18 0.10 -0.04 2.56 2.79 3d1iB1 MET 501 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 3d1iB1 THR 502 H 0.02 0.51 -0.23 -0.55 8.28 8.03 3d1iB1 THR 502 HA -0.02 -0.02 0.52 -0.75 4.39 4.11 3d1iB1 THR 502 HB -0.17 0.16 0.22 -0.04 4.32 4.49 3d1iB1 THR 502 HG23 -0.19 -0.03 -0.05 -0.04 1.22 0.91 3d1iB1 SER 503 H 0.18 0.69 -0.00 -0.55 8.46 8.78 3d1iB1 SER 503 HA 0.27 -0.02 0.50 -0.75 4.49 4.49 3d1iB1 SER 503 HB2 0.37 -0.07 -0.21 -0.04 3.95 4.00 3d1iB1 SER 503 HB3 0.24 0.14 0.15 -0.04 3.93 4.41 3d1iB1 ILE 504 H 0.07 0.60 -0.10 -0.55 8.25 8.28 3d1iB1 ILE 504 HA 0.02 -0.02 0.43 -0.75 4.18 3.85 3d1iB1 ILE 504 HB -0.07 0.12 0.15 -0.04 1.89 2.06 3d1iB1 ILE 504 HG12 0.18 -0.04 -0.16 -0.04 1.49 1.43 3d1iB1 ILE 504 HG13 0.10 0.12 0.10 -0.04 1.21 1.50 3d1iB1 ILE 504 HG23 -0.47 -0.02 -0.12 -0.04 0.93 0.28 3d1iB1 ILE 504 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.85 3d1iB1 SER 505 H -0.05 0.63 -0.16 -0.55 8.46 8.34 3d1iB1 SER 505 HA -0.15 -0.03 0.48 -0.75 4.49 4.04 3d1iB1 SER 505 HB2 -0.02 0.13 0.21 -0.04 3.95 4.23 3d1iB1 SER 505 HB3 -0.05 -0.08 0.05 -0.04 3.93 3.81 3d1iB1 LYS 506 H 0.05 0.65 -0.15 -0.55 8.42 8.41 3d1iB1 LYS 506 HA 0.05 -0.01 0.45 -0.75 4.32 4.05 3d1iB1 LYS 506 HB2 0.15 0.13 0.19 -0.04 1.87 2.31 3d1iB1 LYS 506 HB3 0.14 -0.00 0.07 -0.04 1.79 1.95 3d1iB1 LYS 506 HG2 0.11 0.12 0.05 -0.04 1.46 1.69 3d1iB1 LYS 506 HG3 0.26 -0.07 -0.11 -0.04 1.46 1.49 3d1iB1 LYS 506 HD2 0.14 -0.01 0.06 -0.04 1.69 1.84 3d1iB1 LYS 506 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 3d1iB1 LYS 506 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 3d1iB1 LYS 506 HE3 0.21 -0.02 -0.01 -0.04 2.99 3.13 3d1iB1 SER 507 H 0.06 0.66 0.01 -0.55 8.46 8.65 3d1iB1 SER 507 HA 0.08 -0.01 0.42 -0.75 4.49 4.22 3d1iB1 SER 507 HB2 0.13 0.09 0.10 -0.04 3.95 4.24 3d1iB1 SER 507 HB3 0.22 0.04 -0.29 -0.04 3.93 3.86 3d1iB1 LYS 508 H -0.15 0.75 -0.12 -0.55 8.42 8.35 3d1iB1 LYS 508 HA -0.10 -0.02 0.47 -0.75 4.32 3.91 3d1iB1 LYS 508 HB2 -0.30 0.16 0.20 -0.04 1.87 1.89 3d1iB1 LYS 508 HB3 -0.31 -0.07 0.01 -0.04 1.79 1.38 3d1iB1 LYS 508 HG2 -1.78 -0.07 0.04 -0.04 1.46 -0.38 3d1iB1 LYS 508 HG3 -1.24 0.13 0.06 -0.04 1.46 0.36 3d1iB1 LYS 508 HD2 -0.52 0.01 -0.07 -0.04 1.69 1.07 3d1iB1 LYS 508 HD3 -0.51 -0.03 -0.01 -0.04 1.68 1.09 3d1iB1 LYS 508 HE2 -1.16 -0.02 -0.02 -0.04 2.99 1.76 3d1iB1 LYS 508 HE3 -1.27 -0.00 -0.04 -0.04 2.99 1.64 3d1iB1 GLU 509 H -0.05 0.58 -0.18 -0.55 8.60 8.41 3d1iB1 GLU 509 HA -0.02 -0.02 0.45 -0.75 4.29 3.94 3d1iB1 GLU 509 HB2 -0.02 0.06 0.16 -0.04 2.09 2.26 3d1iB1 GLU 509 HB3 0.01 0.16 0.23 -0.04 1.99 2.35 3d1iB1 GLU 509 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.14 3d1iB1 GLU 509 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 3d1iB1 ALA 510 H 0.03 0.58 -0.08 -0.55 8.40 8.39 3d1iB1 ALA 510 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 3d1iB1 ALA 510 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 3d1iB1 VAL 511 H 0.06 0.66 -0.11 -0.55 8.24 8.31 3d1iB1 VAL 511 HA 0.02 0.01 0.44 -0.75 4.13 3.85 3d1iB1 VAL 511 HB 0.20 0.12 0.19 -0.04 2.12 2.59 3d1iB1 VAL 511 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.96 3d1iB1 VAL 511 HG23 0.20 0.05 -0.05 -0.04 0.95 1.11 3d1iB1 SER 512 H 0.03 0.59 -0.13 -0.55 8.46 8.40 3d1iB1 SER 512 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 3d1iB1 SER 512 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 3d1iB1 SER 512 HB3 -0.00 0.14 0.18 -0.04 3.93 4.21 3d1iB1 LEU 513 H -0.01 0.59 -0.08 -0.55 8.37 8.32 3d1iB1 LEU 513 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 3d1iB1 LEU 513 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 3d1iB1 LEU 513 HB3 -0.03 0.15 0.19 -0.04 1.64 1.90 3d1iB1 LEU 513 HG -0.05 -0.03 -0.22 -0.04 1.64 1.29 3d1iB1 LEU 513 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 3d1iB1 LEU 513 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 3d1iB1 LEU 514 H -0.06 0.66 -0.13 -0.55 8.37 8.30 3d1iB1 LEU 514 HA -0.12 -0.01 0.43 -0.75 4.35 3.89 3d1iB1 LEU 514 HB2 -0.11 0.11 0.16 -0.04 1.64 1.76 3d1iB1 LEU 514 HB3 -0.18 -0.03 -0.03 -0.04 1.64 1.36 3d1iB1 LEU 514 HG -0.20 0.06 0.05 -0.04 1.64 1.51 3d1iB1 LEU 514 HD13 -0.46 -0.02 -0.10 -0.04 0.93 0.31 3d1iB1 LEU 514 HD23 -0.41 -0.02 -0.09 -0.04 0.89 0.33 3d1iB1 ASN 515 H -0.03 0.81 0.04 -0.55 8.53 8.80 3d1iB1 ASN 515 HA -0.03 0.01 0.52 -0.75 4.76 4.50 3d1iB1 ASN 515 HB2 0.00 0.16 0.19 -0.04 2.88 3.19 3d1iB1 ASN 515 HB3 -0.00 -0.06 -0.03 -0.04 2.79 2.66 3d1iB1 ASN 515 HD21 0.04 0.00 -0.08 -0.04 7.03 6.95 3d1iB1 ASN 515 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 3d1iB1 ASP 516 H -0.02 0.66 -0.17 -0.55 8.40 8.32 3d1iB1 ASP 516 HA -0.01 -0.00 0.42 -0.75 4.63 4.29 3d1iB1 ASP 516 HB2 -0.02 0.14 0.17 -0.04 2.71 2.96 3d1iB1 ASP 516 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 3d1iB1 ALA 517 H -0.04 0.49 -0.15 -0.55 8.40 8.16 3d1iB1 ALA 517 HA -0.03 -0.00 0.42 -0.75 4.34 3.98 3d1iB1 ALA 517 HB3 -0.05 -0.00 0.12 -0.04 1.41 1.43 3d1iB1 ILE 518 H -0.04 0.65 -0.09 -0.55 8.25 8.22 3d1iB1 ILE 518 HA -0.03 0.04 0.49 -0.75 4.18 3.92 3d1iB1 ILE 518 HB -0.03 0.08 0.18 -0.04 1.89 2.08 3d1iB1 ILE 518 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.29 3d1iB1 ILE 518 HG13 -0.07 0.07 0.09 -0.04 1.21 1.27 3d1iB1 ILE 518 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.71 3d1iB1 ILE 518 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 3d1iB1 ASP 519 H -0.02 0.63 -0.13 -0.55 8.40 8.33 3d1iB1 ASP 519 HA -0.01 -0.01 0.36 -0.75 4.63 4.21 3d1iB1 ASP 519 HB2 -0.01 0.11 0.19 -0.04 2.71 2.96 3d1iB1 ASP 519 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 3d1iB1 ALA 520 H -0.02 0.56 -0.17 -0.55 8.40 8.23 3d1iB1 ALA 520 HA -0.01 -0.05 0.46 -0.75 4.34 3.98 3d1iB1 ALA 520 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3d1iB1 GLN 521 H -0.02 0.42 -0.25 -0.55 8.47 8.07 3d1iB1 GLN 521 HA -0.01 0.00 0.53 -0.75 4.36 4.13 3d1iB1 GLN 521 HB2 -0.02 0.06 0.17 -0.04 2.15 2.33 3d1iB1 GLN 521 HB3 -0.01 0.14 0.06 -0.04 2.02 2.17 3d1iB1 GLN 521 HG2 -0.02 0.11 0.03 -0.04 2.40 2.48 3d1iB1 GLN 521 HG3 -0.02 -0.07 -0.27 -0.04 2.39 1.99 3d1iB1 GLN 521 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 3d1iB1 GLN 521 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.53 3d1iB1 VAL 522 H -0.01 0.42 -0.07 -0.55 8.24 8.02 3d1iB1 VAL 522 HA -0.01 0.04 0.55 -0.75 4.13 3.96 3d1iB1 VAL 522 HB -0.01 0.04 0.17 -0.04 2.12 2.28 3d1iB1 VAL 522 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 3d1iB1 VAL 522 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 3d1iB1 ALA 523 HA -0.00 -0.01 0.28 -0.75 4.34 3.85 3d1iB1 ALA 523 H -0.01 0.73 -0.06 -0.55 8.40 8.52 3d1iB1 ALA 523 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.43