============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. HIS 1 0.900 38.061 34.980 -16.757 -99.200 -91.000 HIS 11 0.900 25.267 40.246 -14.681 -99.200 -91.000 HIS 15 0.900 18.649 36.555 -12.992 -99.200 -91.000 PHE 21 1.000 31.928 38.771 -13.225 -99.200 -91.000 TYR 22 0.840 30.034 36.961 -6.541 -99.200 -91.000 PHE 28 1.000 42.048 39.606 -5.532 -99.200 -91.000 PHE 36 1.000 39.530 47.469 -4.890 -99.200 -91.000 TYR 37 0.840 46.825 47.185 -8.285 -99.200 -91.000 TRP 40 1.040 40.615 60.071 -7.593 -99.200 -91.000 TRP6 40 1.020 42.606 60.891 -6.603 -99.200 -91.000 PHE 42 1.000 38.459 56.820 4.134 -99.200 -91.000 TYR 55 0.840 55.664 56.523 9.431 -99.200 -91.000 HIS 58 0.900 45.479 51.547 2.732 -99.200 -91.000 TYR 63 0.840 50.817 49.289 -6.926 -99.200 -91.000 PHE 78 1.000 56.341 60.803 -1.079 -99.200 -91.000 HIS 79 0.900 53.865 53.345 -5.527 -99.200 -91.000 HIS 84 0.900 71.196 50.120 -2.479 -99.200 -91.000 TYR 104 0.840 69.507 45.543 2.742 -99.200 -91.000 HIS 105 0.900 71.915 48.481 1.637 -99.200 -91.000 TRP 107 1.040 70.751 54.729 -0.858 -99.200 -91.000 TRP6 107 1.020 70.107 54.678 -3.138 -99.200 -91.000 TYR 109 0.840 64.642 57.706 -0.490 -99.200 -91.000 TRP 117 1.040 74.417 60.780 2.856 -99.200 -91.000 TRP6 117 1.020 74.175 58.966 4.351 -99.200 -91.000 PHE 124 1.000 72.706 57.590 -6.759 -99.200 -91.000 HIS 129 0.900 68.864 56.511 -8.895 -99.200 -91.000 HIS 135 0.900 48.165 60.828 -9.466 -99.200 -91.000 TYR 144 0.840 38.261 59.667 -0.829 -99.200 -91.000 PHE 154 1.000 39.035 63.666 -4.555 -99.200 -91.000 PHE 157 1.000 33.945 61.713 -3.530 -99.200 -91.000 TYR 164 0.840 25.193 66.432 0.659 -99.200 -91.000 HIS 168 0.900 28.654 65.065 10.086 -99.200 -91.000 HIS 177 0.900 37.963 50.413 19.096 -99.200 -91.000 TRP 187 1.040 36.630 43.073 -5.016 -99.200 -91.000 TRP6 187 1.020 35.545 44.966 -5.916 -99.200 -91.000 TRP 191 1.040 32.131 47.667 -2.020 -99.200 -91.000 TRP6 191 1.020 31.311 49.647 -1.059 -99.200 -91.000 TYR 198 0.840 15.545 40.018 0.743 -99.200 -91.000 HIS 199 0.900 22.330 42.096 5.448 -99.200 -91.000 HIS 204 0.900 23.267 43.351 10.660 -99.200 -91.000 PHE 211 1.000 20.483 51.753 8.636 -99.200 -91.000 HIS 232 0.900 16.459 63.761 9.193 -99.200 -91.000 PHE 233 1.000 16.510 63.673 1.932 -99.200 -91.000 PHE 244 1.000 19.522 59.258 -3.551 -99.200 -91.000 HIS 245 0.900 24.885 64.155 -6.711 -99.200 -91.000 PHE 252 1.000 30.012 61.244 -6.397 -99.200 -91.000 TYR 265 0.840 23.858 54.304 12.987 -99.200 -91.000 TRP 275 1.040 26.423 66.394 20.276 -99.200 -91.000 TRP6 275 1.020 24.449 67.453 19.554 -99.200 -91.000 PHE 281 1.000 18.031 69.038 13.887 -99.200 -91.000 PHE 290 1.000 26.927 54.344 -3.025 -99.200 -91.000 HIS 291 0.900 34.889 57.524 -4.425 -99.200 -91.000 TYR 292 0.840 29.431 51.546 -5.121 -99.200 -91.000 TRP 296 1.040 30.022 50.811 5.066 -99.200 -91.000 TRP6 296 1.020 31.058 48.810 4.395 -99.200 -91.000 HIS 298 0.900 25.899 54.344 8.393 -99.200 -91.000 PHE 299 1.000 30.832 61.049 7.263 -99.200 -91.000 HIS 303 0.900 29.231 57.983 17.264 -99.200 -91.000 PHE 307 1.000 31.582 51.350 8.769 -99.200 -91.000 TRP 323 1.040 33.031 53.207 16.279 -99.200 -91.000 TRP6 323 1.020 34.138 51.242 15.594 -99.200 -91.000 HIS 326 0.900 36.024 68.735 19.378 -99.200 -91.000 TYR 335 0.840 35.144 58.932 23.812 -99.200 -91.000 TRP 344 1.040 27.764 50.961 12.896 -99.200 -91.000 TRP6 344 1.020 27.449 49.844 10.839 -99.200 -91.000 PHE 357 1.000 28.767 29.987 7.739 -99.200 -91.000 TYR 366 0.840 26.499 31.422 -7.356 -99.200 -91.000 TYR 371 0.840 21.827 40.973 -7.070 -99.200 -91.000 PHE 382 1.000 29.572 46.598 -5.860 -99.200 -91.000 TRP 385 1.040 30.987 52.213 -10.053 -99.200 -91.000 TRP6 385 1.020 32.691 50.892 -9.083 -99.200 -91.000 TYR 386 0.840 32.902 44.024 -10.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n0qA1 HIS 2 HA -0.04 0.02 0.11 -0.75 4.63 3.97 3n0qA1 HIS 2 HB2 -0.13 -0.04 0.01 -0.04 3.26 3.07 3n0qA1 HIS 2 HB3 -0.09 -0.02 -0.01 -0.04 3.20 3.03 3n0qA1 HIS 2 HD2 -0.03 0.02 -0.11 -0.04 6.97 6.81 3n0qA1 HIS 2 HE1 -0.04 -0.00 -0.26 -0.04 7.75 7.40 3n0qA1 SER 3 H -0.12 0.25 0.02 -0.55 8.46 8.07 3n0qA1 SER 3 HA -0.15 0.04 0.39 -0.75 4.49 4.01 3n0qA1 SER 3 HB2 -0.12 0.04 0.30 -0.04 3.95 4.13 3n0qA1 SER 3 HB3 -0.10 -0.01 0.07 -0.04 3.93 3.85 3n0qA1 ASN 4 H -0.27 0.50 0.32 -0.55 8.53 8.53 3n0qA1 ASN 4 HA -0.38 0.15 0.37 -0.75 4.76 4.14 3n0qA1 ASN 4 HB2 -0.07 -0.09 0.15 -0.04 2.88 2.82 3n0qA1 ASN 4 HB3 -0.12 0.22 0.03 -0.04 2.79 2.89 3n0qA1 ASN 4 HD21 -0.05 0.04 -0.05 -0.04 7.03 6.92 3n0qA1 ASN 4 HD22 -0.07 0.12 -0.14 -0.04 7.74 7.61 3n0qA1 ILE 5 H 0.02 0.26 0.11 -0.55 8.25 8.09 3n0qA1 ILE 5 HA 0.12 0.09 0.30 -0.75 4.18 3.94 3n0qA1 ILE 5 HB 0.09 0.05 0.09 -0.04 1.89 2.08 3n0qA1 ILE 5 HG12 0.03 0.11 -0.04 -0.04 1.49 1.55 3n0qA1 ILE 5 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.13 3n0qA1 ILE 5 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 3n0qA1 ILE 5 HD13 0.04 0.00 -0.01 -0.04 0.88 0.86 3n0qA1 ASN 6 H -0.01 0.11 -0.13 -0.55 8.53 7.95 3n0qA1 ASN 6 HA -0.00 0.00 0.37 -0.75 4.76 4.38 3n0qA1 ASN 6 HB2 -0.02 0.00 0.06 -0.04 2.88 2.89 3n0qA1 ASN 6 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 3n0qA1 ASN 6 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.98 3n0qA1 ASN 6 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.71 3n0qA1 THR 7 H -0.03 0.12 -0.26 -0.55 8.28 7.56 3n0qA1 THR 7 HA -0.00 0.12 0.47 -0.75 4.39 4.23 3n0qA1 THR 7 HB -0.05 0.14 0.19 -0.04 4.32 4.56 3n0qA1 THR 7 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 3n0qA1 LEU 8 H 0.01 0.45 -0.01 -0.55 8.37 8.27 3n0qA1 LEU 8 HA 0.04 0.00 0.45 -0.75 4.35 4.08 3n0qA1 LEU 8 HB2 0.02 0.00 0.16 -0.04 1.64 1.78 3n0qA1 LEU 8 HB3 -0.18 0.00 -0.05 -0.04 1.64 1.37 3n0qA1 LEU 8 HG 0.01 0.07 0.05 -0.04 1.64 1.73 3n0qA1 LEU 8 HD13 -0.68 -0.03 -0.10 -0.04 0.93 0.07 3n0qA1 LEU 8 HD23 -0.10 0.01 0.02 -0.04 0.89 0.78 3n0qA1 ILE 9 H 0.08 0.62 -0.11 -0.55 8.25 8.29 3n0qA1 ILE 9 HA 0.22 0.02 0.39 -0.75 4.18 4.05 3n0qA1 ILE 9 HB 0.03 0.03 0.12 -0.04 1.89 2.02 3n0qA1 ILE 9 HG12 0.06 -0.03 0.02 -0.04 1.49 1.51 3n0qA1 ILE 9 HG13 0.12 0.07 0.06 -0.04 1.21 1.41 3n0qA1 ILE 9 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 3n0qA1 ILE 9 HD13 -0.06 -0.01 -0.11 -0.04 0.88 0.65 3n0qA1 ALA 10 H 0.04 0.40 -0.20 -0.55 8.40 8.10 3n0qA1 ALA 10 HA 0.03 0.03 0.41 -0.75 4.34 4.06 3n0qA1 ALA 10 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 3n0qA1 ASN 11 H 0.08 0.27 -0.45 -0.55 8.53 7.88 3n0qA1 ASN 11 HA 0.03 0.14 0.72 -0.75 4.76 4.89 3n0qA1 ASN 11 HB2 0.06 0.05 0.13 -0.04 2.88 3.09 3n0qA1 ASN 11 HB3 0.04 -0.08 0.12 -0.04 2.79 2.83 3n0qA1 ASN 11 HD21 0.01 -0.09 -0.04 -0.04 7.03 6.87 3n0qA1 ASN 11 HD22 0.02 0.44 0.03 -0.04 7.74 8.19 3n0qA1 HIS 12 H 0.18 0.39 -0.31 -0.55 8.41 8.12 3n0qA1 HIS 12 HA 0.07 -0.05 0.35 -0.75 4.63 4.23 3n0qA1 HIS 12 HB2 0.06 -0.02 0.12 -0.04 3.26 3.38 3n0qA1 HIS 12 HB3 0.02 0.08 0.08 -0.04 3.20 3.34 3n0qA1 HIS 12 HD2 0.01 -0.06 -0.26 -0.04 6.97 6.61 3n0qA1 HIS 12 HE1 0.07 0.22 -0.29 -0.04 7.75 7.71 3n0qA1 ARG 13 H -0.45 0.13 0.15 -0.55 8.46 7.74 3n0qA1 ARG 13 HA -0.23 0.00 0.79 -0.75 4.34 4.14 3n0qA1 ARG 13 HB2 -0.27 0.00 0.09 -0.04 1.90 1.68 3n0qA1 ARG 13 HB3 -0.42 0.00 0.12 -0.04 1.80 1.46 3n0qA1 ARG 13 HG2 -0.70 0.00 -0.18 -0.04 1.67 0.75 3n0qA1 ARG 13 HG3 -0.27 -0.03 0.03 -0.04 1.67 1.36 3n0qA1 ARG 13 HD2 -0.29 0.00 0.00 -0.04 3.22 2.89 3n0qA1 ARG 13 HD3 -0.75 0.00 -0.03 -0.04 3.22 2.40 3n0qA1 ALA 14 H -0.11 0.21 0.13 -0.55 8.40 8.07 3n0qA1 ALA 14 HA 0.05 0.02 0.28 -0.75 4.34 3.94 3n0qA1 ALA 14 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 3n0qA1 GLY 15 H 0.18 0.12 0.16 -0.55 8.43 8.35 3n0qA1 GLY 15 HA2 0.17 -0.04 0.36 -0.51 4.01 3.99 3n0qA1 GLY 15 HA3 0.12 0.09 0.47 -0.51 4.01 4.18 3n0qA1 HIS 16 H 0.17 0.44 -0.32 -0.55 8.41 8.16 3n0qA1 HIS 16 HA -0.21 0.07 0.91 -0.75 4.63 4.64 3n0qA1 HIS 16 HB2 -0.17 0.12 0.00 -0.04 3.26 3.17 3n0qA1 HIS 16 HB3 -0.12 0.05 -0.11 -0.04 3.20 2.98 3n0qA1 HIS 16 HD2 -0.09 0.27 -0.17 -0.04 6.97 6.93 3n0qA1 HIS 16 HE1 -0.04 -0.04 -0.08 -0.04 7.75 7.54 3n0qA1 ALA 17 H -0.29 0.49 0.12 -0.55 8.40 8.18 3n0qA1 ALA 17 HA 0.14 0.04 0.53 -0.75 4.34 4.29 3n0qA1 ALA 17 HB3 0.04 -0.03 0.07 -0.04 1.41 1.44 3n0qA1 LEU 18 H 0.38 0.06 0.07 -0.55 8.37 8.33 3n0qA1 LEU 18 HA 0.20 0.10 0.51 -0.75 4.35 4.40 3n0qA1 LEU 18 HB2 -0.52 -0.01 0.02 -0.04 1.64 1.08 3n0qA1 LEU 18 HB3 -0.29 0.00 0.03 -0.04 1.64 1.33 3n0qA1 LEU 18 HG -0.05 -0.03 0.00 -0.04 1.64 1.53 3n0qA1 LEU 18 HD13 -0.54 -0.01 -0.05 -0.04 0.93 0.30 3n0qA1 LEU 18 HD23 -0.83 0.02 -0.03 -0.04 0.89 0.01 3n0qA1 ASP 19 H 0.36 0.10 0.13 -0.55 8.40 8.45 3n0qA1 ASP 19 HA 0.21 0.15 0.52 -0.75 4.63 4.75 3n0qA1 ASP 19 HB2 0.22 0.13 0.13 -0.04 2.71 3.14 3n0qA1 ASP 19 HB3 0.27 -0.12 0.05 -0.04 2.70 2.86 3n0qA1 GLN 20 H 0.30 0.25 0.13 -0.55 8.47 8.60 3n0qA1 GLN 20 HA 0.40 0.12 0.25 -0.75 4.36 4.38 3n0qA1 GLN 20 HB2 0.42 0.16 0.12 -0.04 2.15 2.81 3n0qA1 GLN 20 HB3 0.18 -0.10 0.08 -0.04 2.02 2.13 3n0qA1 GLN 20 HG2 0.13 -0.20 -0.23 -0.04 2.40 2.06 3n0qA1 GLN 20 HG3 0.16 0.29 -0.01 -0.04 2.39 2.79 3n0qA1 GLN 20 HE21 0.09 -0.09 -0.44 -0.04 6.97 6.49 3n0qA1 GLN 20 HE22 0.11 0.54 -0.08 -0.04 7.69 8.21 3n0qA1 ALA 21 H 0.06 0.11 -0.26 -0.55 8.40 7.77 3n0qA1 ALA 21 HA -0.01 0.02 0.37 -0.75 4.34 3.96 3n0qA1 ALA 21 HB3 -0.15 0.02 0.03 -0.04 1.41 1.26 3n0qA1 PHE 22 H -0.01 0.37 -0.29 -0.55 8.34 7.85 3n0qA1 PHE 22 HA -0.06 -0.01 0.39 -0.75 4.62 4.18 3n0qA1 PHE 22 HB2 -0.49 0.24 -0.01 -0.04 3.15 2.85 3n0qA1 PHE 22 HB3 -0.45 -0.03 -0.05 -0.04 3.06 2.49 3n0qA1 PHE 22 HD2 0.06 0.03 0.02 -0.04 7.28 7.34 3n0qA1 PHE 22 HE2 0.05 0.04 -0.05 -0.04 7.38 7.38 3n0qA1 PHE 22 HZ -0.01 0.01 -0.20 -0.04 7.32 7.08 3n0qA1 TYR 23 H 0.05 0.50 -0.30 -0.55 8.29 7.99 3n0qA1 TYR 23 HA 0.05 0.07 0.77 -0.75 4.56 4.69 3n0qA1 TYR 23 HB2 -0.02 0.16 0.00 -0.04 3.06 3.16 3n0qA1 TYR 23 HB3 -0.03 -0.06 0.11 -0.04 2.98 2.96 3n0qA1 TYR 23 HD2 -0.04 0.01 -0.12 -0.04 7.15 6.95 3n0qA1 TYR 23 HE2 0.05 0.07 -0.14 -0.04 6.85 6.79 3n0qA1 THR 24 H 0.09 0.09 -0.09 -0.55 8.28 7.82 3n0qA1 THR 24 HA 0.05 0.24 0.99 -0.75 4.39 4.91 3n0qA1 THR 24 HB 0.03 -0.04 -0.01 -0.04 4.32 4.26 3n0qA1 THR 24 HG23 0.06 0.04 -0.26 -0.04 1.22 1.02 3n0qA1 ASP 25 H 0.01 0.47 0.20 -0.55 8.40 8.54 3n0qA1 ASP 25 HA 0.01 0.10 0.34 -0.75 4.63 4.32 3n0qA1 ASP 25 HB2 -0.07 0.02 0.17 -0.04 2.71 2.79 3n0qA1 ASP 25 HB3 -0.15 0.05 0.17 -0.04 2.70 2.72 3n0qA1 ALA 26 H 0.02 0.19 0.23 -0.55 8.40 8.30 3n0qA1 ALA 26 HA 0.09 0.12 0.43 -0.75 4.34 4.23 3n0qA1 ALA 26 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 3n0qA1 GLU 27 H 0.04 0.11 -0.04 -0.55 8.60 8.16 3n0qA1 GLU 27 HA 0.07 0.13 0.51 -0.75 4.29 4.25 3n0qA1 GLU 27 HB2 0.10 -0.03 0.03 -0.04 2.09 2.15 3n0qA1 GLU 27 HB3 0.15 0.04 -0.07 -0.04 1.99 2.07 3n0qA1 GLU 27 HG2 0.07 0.05 0.03 -0.04 2.34 2.45 3n0qA1 GLU 27 HG3 0.08 -0.03 0.05 -0.04 2.34 2.39 3n0qA1 VAL 28 H -0.14 0.10 -0.26 -0.55 8.24 7.39 3n0qA1 VAL 28 HA -0.06 0.02 0.46 -0.75 4.13 3.81 3n0qA1 VAL 28 HB -0.08 0.22 0.05 -0.04 2.12 2.26 3n0qA1 VAL 28 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.88 3n0qA1 VAL 28 HG23 -0.64 -0.04 -0.12 -0.04 0.95 0.10 3n0qA1 PHE 29 H 0.21 0.42 -0.26 -0.55 8.34 8.16 3n0qA1 PHE 29 HA 0.20 0.03 0.41 -0.75 4.62 4.51 3n0qA1 PHE 29 HB2 0.10 0.06 0.04 -0.04 3.15 3.31 3n0qA1 PHE 29 HB3 0.05 0.14 0.15 -0.04 3.06 3.36 3n0qA1 PHE 29 HD2 0.14 0.03 -0.11 -0.04 7.28 7.30 3n0qA1 PHE 29 HE2 0.03 0.03 -0.14 -0.04 7.38 7.25 3n0qA1 PHE 29 HZ -0.07 0.06 -0.59 -0.04 7.32 6.68 3n0qA1 GLN 30 H 0.14 0.46 -0.10 -0.55 8.47 8.42 3n0qA1 GLN 30 HA -0.14 0.03 0.46 -0.75 4.36 3.96 3n0qA1 GLN 30 HB2 0.06 0.06 0.18 -0.04 2.15 2.41 3n0qA1 GLN 30 HB3 0.02 -0.01 0.00 -0.04 2.02 1.99 3n0qA1 GLN 30 HG2 0.14 0.08 0.06 -0.04 2.40 2.64 3n0qA1 GLN 30 HG3 0.07 -0.01 0.03 -0.04 2.39 2.43 3n0qA1 GLN 30 HE21 0.17 0.02 -0.02 -0.04 6.97 7.10 3n0qA1 GLN 30 HE22 0.27 0.01 -0.02 -0.04 7.69 7.91 3n0qA1 THR 31 H 0.03 0.49 -0.21 -0.55 8.28 8.04 3n0qA1 THR 31 HA 0.00 0.04 0.52 -0.75 4.39 4.20 3n0qA1 THR 31 HB 0.06 0.14 0.18 -0.04 4.32 4.66 3n0qA1 THR 31 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.13 3n0qA1 ASP 32 H 0.05 0.58 -0.12 -0.55 8.40 8.36 3n0qA1 ASP 32 HA 0.21 -0.00 0.43 -0.75 4.63 4.52 3n0qA1 ASP 32 HB2 0.09 0.17 0.21 -0.04 2.71 3.14 3n0qA1 ASP 32 HB3 0.30 -0.06 0.02 -0.04 2.70 2.92 3n0qA1 LEU 33 H -0.38 0.56 -0.11 -0.55 8.37 7.90 3n0qA1 LEU 33 HA -0.40 -0.04 0.53 -0.75 4.35 3.68 3n0qA1 LEU 33 HB2 -0.47 0.12 0.20 -0.04 1.64 1.45 3n0qA1 LEU 33 HB3 -1.14 -0.02 0.02 -0.04 1.64 0.46 3n0qA1 LEU 33 HG -1.05 0.13 0.02 -0.04 1.64 0.69 3n0qA1 LEU 33 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 3n0qA1 LEU 33 HD23 -0.52 -0.01 -0.02 -0.04 0.89 0.29 3n0qA1 GLN 34 H -0.20 0.61 -0.06 -0.55 8.47 8.28 3n0qA1 GLN 34 HA 0.02 0.03 0.23 -0.75 4.36 3.88 3n0qA1 GLN 34 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 3n0qA1 GLN 34 HB3 0.05 0.00 0.01 -0.04 2.02 2.05 3n0qA1 GLN 34 HG2 0.15 -0.02 0.02 -0.04 2.40 2.51 3n0qA1 GLN 34 HG3 -0.03 0.09 0.10 -0.04 2.39 2.51 3n0qA1 GLN 34 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 3n0qA1 GLN 34 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.68 3n0qA1 GLU 35 H -0.04 0.58 -0.18 -0.55 8.60 8.42 3n0qA1 GLU 35 HA -0.00 0.21 0.56 -0.75 4.29 4.31 3n0qA1 GLU 35 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 3n0qA1 GLU 35 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.88 3n0qA1 GLU 35 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3n0qA1 GLU 35 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.17 3n0qA1 ILE 36 H -0.03 0.31 -0.15 -0.55 8.25 7.83 3n0qA1 ILE 36 HA -0.04 0.18 0.90 -0.75 4.18 4.47 3n0qA1 ILE 36 HB -0.07 0.13 0.25 -0.04 1.89 2.16 3n0qA1 ILE 36 HG12 0.06 -0.06 -0.16 -0.04 1.49 1.29 3n0qA1 ILE 36 HG13 0.35 -0.06 0.01 -0.04 1.21 1.47 3n0qA1 ILE 36 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3n0qA1 ILE 36 HD13 -0.16 0.03 -0.14 -0.04 0.88 0.57 3n0qA1 PHE 37 H 0.02 0.39 0.28 -0.55 8.34 8.48 3n0qA1 PHE 37 HA 0.02 0.09 0.30 -0.75 4.62 4.27 3n0qA1 PHE 37 HB2 -0.33 -0.01 0.21 -0.04 3.15 2.98 3n0qA1 PHE 37 HB3 -0.03 0.01 0.08 -0.04 3.06 3.08 3n0qA1 PHE 37 HD2 -0.28 0.06 0.01 -0.04 7.28 7.03 3n0qA1 PHE 37 HE2 -1.37 0.07 0.01 -0.04 7.38 6.05 3n0qA1 PHE 37 HZ -0.28 0.05 0.02 -0.04 7.32 7.08 3n0qA1 TYR 38 H 0.09 0.39 -0.23 -0.55 8.29 7.99 3n0qA1 TYR 38 HA 0.02 0.09 0.58 -0.75 4.56 4.49 3n0qA1 TYR 38 HB2 0.07 0.18 0.01 -0.04 3.06 3.27 3n0qA1 TYR 38 HB3 0.08 -0.04 0.05 -0.04 2.98 3.04 3n0qA1 TYR 38 HD2 0.14 0.04 -0.30 -0.04 7.15 6.99 3n0qA1 TYR 38 HE2 0.10 0.02 -0.10 -0.04 6.85 6.83 3n0qA1 LYS 39 H 0.06 0.26 -0.47 -0.55 8.42 7.71 3n0qA1 LYS 39 HA -0.02 0.12 0.96 -0.75 4.32 4.62 3n0qA1 LYS 39 HB2 0.01 0.14 -0.11 -0.04 1.87 1.86 3n0qA1 LYS 39 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 3n0qA1 LYS 39 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.35 3n0qA1 LYS 39 HG3 0.06 0.12 -0.28 -0.04 1.46 1.32 3n0qA1 LYS 39 HD2 0.00 0.06 0.09 -0.04 1.69 1.80 3n0qA1 LYS 39 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.63 3n0qA1 LYS 39 HE2 0.02 -0.09 0.02 -0.04 2.99 2.90 3n0qA1 LYS 39 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 3n0qA1 GLU 40 H 0.01 0.44 0.11 -0.55 8.60 8.62 3n0qA1 GLU 40 HA 0.02 0.08 0.69 -0.75 4.29 4.32 3n0qA1 GLU 40 HB2 0.09 0.05 0.06 -0.04 2.09 2.25 3n0qA1 GLU 40 HB3 0.23 -0.02 0.17 -0.04 1.99 2.33 3n0qA1 GLU 40 HG2 0.06 0.08 0.11 -0.04 2.34 2.54 3n0qA1 GLU 40 HG3 0.26 -0.05 0.05 -0.04 2.34 2.56 3n0qA1 TRP 41 H 0.38 0.04 0.14 -0.55 7.97 7.98 3n0qA1 TRP 41 HA 0.21 0.22 0.63 -0.75 4.62 4.93 3n0qA1 TRP 41 HB2 0.35 -0.05 0.05 -0.04 3.23 3.54 3n0qA1 TRP 41 HB3 0.37 -0.03 -0.14 -0.04 3.23 3.40 3n0qA1 TRP 41 HD1 0.23 -0.01 -0.08 -0.04 7.22 7.32 3n0qA1 TRP 41 HE1 0.14 0.46 -0.40 -0.04 10.20 10.36 3n0qA1 TRP 41 HE3 0.14 0.07 -0.41 -0.04 7.59 7.35 3n0qA1 TRP 41 HZ2 -0.09 0.01 -0.14 -0.04 7.44 7.19 3n0qA1 TRP 41 HZ3 -0.07 0.09 -0.56 -0.04 7.13 6.55 3n0qA1 TRP 41 HH2 -0.10 -0.04 -0.26 -0.04 7.19 6.75 3n0qA1 LEU 42 H 0.53 0.61 0.32 -0.55 8.37 9.29 3n0qA1 LEU 42 HA 0.37 0.07 0.75 -0.75 4.35 4.79 3n0qA1 LEU 42 HB2 0.22 -0.10 0.02 -0.04 1.64 1.74 3n0qA1 LEU 42 HB3 0.26 0.06 -0.04 -0.04 1.64 1.88 3n0qA1 LEU 42 HG 0.16 0.17 -0.03 -0.04 1.64 1.90 3n0qA1 LEU 42 HD13 0.18 0.04 -0.03 -0.04 0.93 1.07 3n0qA1 LEU 42 HD23 0.19 0.03 -0.20 -0.04 0.89 0.87 3n0qA1 PHE 43 H 0.31 0.12 0.10 -0.55 8.34 8.31 3n0qA1 PHE 43 HA -0.90 0.05 0.63 -0.75 4.62 3.64 3n0qA1 PHE 43 HB2 -0.43 -0.04 -0.03 -0.04 3.15 2.60 3n0qA1 PHE 43 HB3 -0.06 0.02 0.02 -0.04 3.06 2.99 3n0qA1 PHE 43 HD2 -0.39 0.05 -0.18 -0.04 7.28 6.71 3n0qA1 PHE 43 HE2 -0.15 -0.04 -0.36 -0.04 7.38 6.79 3n0qA1 PHE 43 HZ -0.12 -0.05 -0.28 -0.04 7.32 6.83 3n0qA1 ALA 44 H -0.52 0.61 0.32 -0.55 8.40 8.26 3n0qA1 ALA 44 HA -0.56 0.16 0.76 -0.75 4.34 3.94 3n0qA1 ALA 44 HB3 -0.21 -0.02 -0.09 -0.04 1.41 1.06 3n0qA1 ILE 45 H -0.45 0.28 0.20 -0.55 8.25 7.73 3n0qA1 ILE 45 HA -0.48 0.21 0.74 -0.75 4.18 3.90 3n0qA1 ILE 45 HB -0.14 0.12 -0.03 -0.04 1.89 1.79 3n0qA1 ILE 45 HG12 -0.17 -0.05 -0.18 -0.04 1.49 1.06 3n0qA1 ILE 45 HG13 -0.11 -0.14 -0.27 -0.04 1.21 0.65 3n0qA1 ILE 45 HG23 -0.26 -0.01 -0.29 -0.04 0.93 0.33 3n0qA1 ILE 45 HD13 -0.06 0.03 -0.21 -0.04 0.88 0.60 3n0qA1 PRO 46 HA 0.13 0.14 0.89 -0.51 4.44 5.09 3n0qA1 PRO 46 HB2 0.04 -0.08 -0.07 -0.04 2.28 2.13 3n0qA1 PRO 46 HB3 0.09 0.10 0.08 -0.04 2.02 2.25 3n0qA1 PRO 46 HG2 0.00 -0.00 0.01 -0.04 2.03 2.00 3n0qA1 PRO 46 HG3 0.05 0.07 0.00 -0.04 2.03 2.10 3n0qA1 PRO 46 HD2 -0.07 0.12 0.18 -0.04 3.68 3.86 3n0qA1 PRO 46 HD3 0.05 0.18 0.08 -0.04 3.65 3.91 3n0qA1 ALA 47 H 0.05 0.64 0.13 -0.55 8.40 8.68 3n0qA1 ALA 47 HA 0.00 0.05 0.21 -0.75 4.34 3.85 3n0qA1 ALA 47 HB3 0.02 -0.00 -0.09 -0.04 1.41 1.29 3n0qA1 CYS 48 H 0.02 0.10 -0.33 -0.55 8.50 7.74 3n0qA1 CYS 48 HA 0.00 0.15 0.23 -0.75 4.58 4.20 3n0qA1 CYS 48 HB2 -0.00 0.21 0.02 -0.04 2.97 3.15 3n0qA1 CYS 48 HB3 0.01 0.07 0.02 -0.04 2.97 3.03 3n0qA1 GLU 49 H -0.01 0.29 -0.51 -0.55 8.60 7.83 3n0qA1 GLU 49 HA -0.02 0.00 0.44 -0.75 4.29 3.96 3n0qA1 GLU 49 HB2 -0.04 0.16 -0.04 -0.04 2.09 2.13 3n0qA1 GLU 49 HB3 -0.05 -0.03 -0.08 -0.04 1.99 1.80 3n0qA1 GLU 49 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.23 3n0qA1 GLU 49 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 3n0qA1 LEU 50 H -0.01 0.54 -0.36 -0.55 8.37 7.99 3n0qA1 LEU 50 HA -0.01 0.04 0.72 -0.75 4.35 4.35 3n0qA1 LEU 50 HB2 0.01 0.08 0.11 -0.04 1.64 1.79 3n0qA1 LEU 50 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 3n0qA1 LEU 50 HG -0.01 -0.02 -0.20 -0.04 1.64 1.37 3n0qA1 LEU 50 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 3n0qA1 LEU 50 HD23 -0.01 0.02 -0.46 -0.04 0.89 0.41 3n0qA1 ASP 51 H -0.01 0.18 -0.02 -0.55 8.40 7.99 3n0qA1 ASP 51 HA -0.00 0.17 0.13 -0.75 4.63 4.18 3n0qA1 ASP 51 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.72 3n0qA1 ASP 51 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 3n0qA1 LYS 52 H 0.01 0.15 -0.17 -0.55 8.42 7.85 3n0qA1 LYS 52 HA 0.01 0.18 0.75 -0.75 4.32 4.51 3n0qA1 LYS 52 HB2 0.01 -0.09 -0.11 -0.04 1.87 1.64 3n0qA1 LYS 52 HB3 0.02 0.13 -0.02 -0.04 1.79 1.87 3n0qA1 LYS 52 HG2 0.01 0.09 -0.05 -0.04 1.46 1.48 3n0qA1 LYS 52 HG3 0.01 -0.07 -0.28 -0.04 1.46 1.08 3n0qA1 LYS 52 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3n0qA1 LYS 52 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 3n0qA1 LYS 52 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 3n0qA1 LYS 52 HE3 0.01 0.00 -0.11 -0.04 2.99 2.86 3n0qA1 PRO 53 HA 0.04 0.16 0.38 -0.51 4.44 4.51 3n0qA1 PRO 53 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.23 3n0qA1 PRO 53 HB3 0.03 0.00 -0.02 -0.04 2.02 1.99 3n0qA1 PRO 53 HG2 0.02 0.02 0.10 -0.04 2.03 2.12 3n0qA1 PRO 53 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 3n0qA1 PRO 53 HD2 0.02 0.07 0.19 -0.04 3.68 3.93 3n0qA1 PRO 53 HD3 0.02 0.17 0.16 -0.04 3.65 3.95 3n0qA1 GLY 54 H 0.07 0.73 0.24 -0.55 8.43 8.91 3n0qA1 GLY 54 HA2 0.09 0.06 0.38 -0.51 4.01 4.03 3n0qA1 GLY 54 HA3 0.08 0.02 0.55 -0.51 4.01 4.15 3n0qA1 SER 55 H 0.06 0.47 -0.16 -0.55 8.46 8.28 3n0qA1 SER 55 HA 0.03 0.17 0.76 -0.75 4.49 4.69 3n0qA1 SER 55 HB2 0.02 0.06 0.13 -0.04 3.95 4.12 3n0qA1 SER 55 HB3 -0.02 0.06 0.17 -0.04 3.93 4.10 3n0qA1 TYR 56 H -0.22 0.64 0.46 -0.55 8.29 8.62 3n0qA1 TYR 56 HA 0.02 0.27 0.88 -0.75 4.56 4.98 3n0qA1 TYR 56 HB2 0.04 0.07 -0.02 -0.04 3.06 3.11 3n0qA1 TYR 56 HB3 0.04 -0.02 -0.24 -0.04 2.98 2.72 3n0qA1 TYR 56 HD2 0.03 0.13 -0.43 -0.04 7.15 6.84 3n0qA1 TYR 56 HE2 0.03 0.07 -0.39 -0.04 6.85 6.51 3n0qA1 VAL 57 H 0.14 0.54 0.35 -0.55 8.24 8.72 3n0qA1 VAL 57 HA -0.00 0.19 0.53 -0.75 4.13 4.10 3n0qA1 VAL 57 HB -0.01 0.15 0.25 -0.04 2.12 2.47 3n0qA1 VAL 57 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.76 3n0qA1 VAL 57 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.73 3n0qA1 THR 58 H 0.11 0.50 0.24 -0.55 8.28 8.59 3n0qA1 THR 58 HA 0.12 0.37 0.98 -0.75 4.39 5.11 3n0qA1 THR 58 HB 0.08 -0.08 -0.04 -0.04 4.32 4.24 3n0qA1 THR 58 HG23 0.16 0.01 -0.18 -0.04 1.22 1.16 3n0qA1 HIS 59 H 0.11 0.34 0.20 -0.55 8.41 8.52 3n0qA1 HIS 59 HA -0.00 0.09 0.84 -0.75 4.63 4.81 3n0qA1 HIS 59 HB2 -0.03 0.04 -0.35 -0.04 3.26 2.87 3n0qA1 HIS 59 HB3 -0.02 -0.03 -0.05 -0.04 3.20 3.06 3n0qA1 HIS 59 HD2 -0.04 -0.07 -0.20 -0.04 6.97 6.62 3n0qA1 HIS 59 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 3n0qA1 GLN 60 H 0.01 0.16 0.15 -0.55 8.47 8.24 3n0qA1 GLN 60 HA -0.05 0.27 0.85 -0.75 4.36 4.67 3n0qA1 GLN 60 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 3n0qA1 GLN 60 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 3n0qA1 GLN 60 HG2 0.00 -0.08 -0.04 -0.04 2.40 2.24 3n0qA1 GLN 60 HG3 -0.01 0.11 -0.16 -0.04 2.39 2.29 3n0qA1 GLN 60 HE21 0.00 -0.08 -0.26 -0.04 6.97 6.60 3n0qA1 GLN 60 HE22 0.01 0.46 -0.03 -0.04 7.69 8.10 3n0qA1 VAL 61 H -0.02 0.66 0.10 -0.55 8.24 8.43 3n0qA1 VAL 61 HA -0.08 0.14 0.73 -0.75 4.13 4.17 3n0qA1 VAL 61 HB 0.07 -0.06 0.06 -0.04 2.12 2.15 3n0qA1 VAL 61 HG13 0.21 0.00 -0.09 -0.04 0.97 1.05 3n0qA1 VAL 61 HG23 -0.25 0.02 -0.26 -0.04 0.95 0.42 3n0qA1 GLY 62 H 0.01 0.26 0.07 -0.55 8.43 8.22 3n0qA1 GLY 62 HA2 0.08 0.10 0.34 -0.51 4.01 4.02 3n0qA1 GLY 62 HA3 0.21 -0.04 0.56 -0.51 4.01 4.23 3n0qA1 ASN 63 H 0.16 0.09 0.20 -0.55 8.53 8.44 3n0qA1 ASN 63 HA -0.01 0.19 0.77 -0.75 4.76 4.95 3n0qA1 ASN 63 HB2 -0.15 -0.01 0.09 -0.04 2.88 2.78 3n0qA1 ASN 63 HB3 -0.13 0.01 0.14 -0.04 2.79 2.77 3n0qA1 ASN 63 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 3n0qA1 ASN 63 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 3n0qA1 TYR 64 H 0.10 0.49 -0.09 -0.55 8.29 8.24 3n0qA1 TYR 64 HA -0.02 0.12 0.78 -0.75 4.56 4.68 3n0qA1 TYR 64 HB2 -0.06 0.13 0.11 -0.04 3.06 3.20 3n0qA1 TYR 64 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.90 3n0qA1 TYR 64 HD2 -0.30 0.03 0.02 -0.04 7.15 6.85 3n0qA1 TYR 64 HE2 -1.09 -0.01 -0.03 -0.04 6.85 5.68 3n0qA1 ASN 65 H 0.17 0.22 0.17 -0.55 8.53 8.54 3n0qA1 ASN 65 HA 0.04 0.29 0.68 -0.75 4.76 5.01 3n0qA1 ASN 65 HB2 0.04 0.05 -0.10 -0.04 2.88 2.82 3n0qA1 ASN 65 HB3 0.05 -0.01 0.08 -0.04 2.79 2.87 3n0qA1 ASN 65 HD21 0.04 -0.02 -0.24 -0.04 7.03 6.76 3n0qA1 ASN 65 HD22 0.02 0.02 -0.13 -0.04 7.74 7.62 3n0qA1 VAL 66 H 0.03 0.66 0.24 -0.55 8.24 8.62 3n0qA1 VAL 66 HA -0.02 0.23 0.92 -0.75 4.13 4.51 3n0qA1 VAL 66 HB 0.02 0.02 0.02 -0.04 2.12 2.14 3n0qA1 VAL 66 HG13 -0.08 0.00 -0.29 -0.04 0.97 0.56 3n0qA1 VAL 66 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.49 3n0qA1 ILE 67 H 0.03 0.61 0.27 -0.55 8.25 8.61 3n0qA1 ILE 67 HA 0.08 0.25 0.94 -0.75 4.18 4.70 3n0qA1 ILE 67 HB 0.15 -0.05 0.03 -0.04 1.89 1.98 3n0qA1 ILE 67 HG12 -0.04 0.03 -0.07 -0.04 1.49 1.38 3n0qA1 ILE 67 HG13 0.02 -0.04 -0.12 -0.04 1.21 1.03 3n0qA1 ILE 67 HG23 0.04 0.00 -0.29 -0.04 0.93 0.64 3n0qA1 ILE 67 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 3n0qA1 ILE 68 H 0.10 0.75 0.26 -0.55 8.25 8.81 3n0qA1 ILE 68 HA -0.00 0.29 1.02 -0.75 4.18 4.74 3n0qA1 ILE 68 HB 0.02 -0.05 0.05 -0.04 1.89 1.86 3n0qA1 ILE 68 HG12 -0.03 0.03 -0.21 -0.04 1.49 1.25 3n0qA1 ILE 68 HG13 0.02 -0.03 -0.47 -0.04 1.21 0.69 3n0qA1 ILE 68 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.64 3n0qA1 ILE 68 HD13 -0.03 -0.01 -0.22 -0.04 0.88 0.58 3n0qA1 VAL 69 H 0.05 0.74 0.27 -0.55 8.24 8.75 3n0qA1 VAL 69 HA 0.14 0.32 1.11 -0.75 4.13 4.95 3n0qA1 VAL 69 HB 0.16 -0.05 -0.34 -0.04 2.12 1.85 3n0qA1 VAL 69 HG13 0.26 -0.01 -0.14 -0.04 0.97 1.03 3n0qA1 VAL 69 HG23 0.14 0.03 -0.31 -0.04 0.95 0.77 3n0qA1 ARG 70 H 0.09 0.67 0.24 -0.55 8.46 8.90 3n0qA1 ARG 70 HA 0.05 0.11 0.65 -0.75 4.34 4.40 3n0qA1 ARG 70 HB2 0.03 0.02 -0.00 -0.04 1.90 1.91 3n0qA1 ARG 70 HB3 0.05 0.03 0.13 -0.04 1.80 1.96 3n0qA1 ARG 70 HG2 0.03 0.02 -0.31 -0.04 1.67 1.38 3n0qA1 ARG 70 HG3 0.03 0.03 -0.36 -0.04 1.67 1.32 3n0qA1 ARG 70 HD2 0.02 -0.08 -0.57 -0.04 3.22 2.55 3n0qA1 ARG 70 HD3 0.02 -0.04 -0.17 -0.04 3.22 2.98 3n0qA1 GLY 71 H 0.06 0.72 0.15 -0.55 8.43 8.81 3n0qA1 GLY 71 HA2 0.07 0.09 0.48 -0.51 4.01 4.14 3n0qA1 GLY 71 HA3 0.06 0.00 0.33 -0.51 4.01 3.90 3n0qA1 ALA 72 H 0.05 0.14 0.17 -0.55 8.40 8.21 3n0qA1 ALA 72 HA 0.03 0.15 0.55 -0.75 4.34 4.31 3n0qA1 ALA 72 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 3n0qA1 ASP 73 H 0.03 0.01 -0.26 -0.55 8.40 7.63 3n0qA1 ASP 73 HA 0.02 0.21 0.66 -0.75 4.63 4.76 3n0qA1 ASP 73 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 3n0qA1 ASP 73 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 3n0qA1 ASN 74 H 0.03 0.48 -0.61 -0.55 8.53 7.88 3n0qA1 ASN 74 HA 0.02 0.13 0.16 -0.75 4.76 4.31 3n0qA1 ASN 74 HB2 0.01 0.00 -0.49 -0.04 2.88 2.37 3n0qA1 ASN 74 HB3 0.01 -0.02 0.08 -0.04 2.79 2.83 3n0qA1 ASN 74 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 3n0qA1 ASN 74 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.66 3n0qA1 VAL 75 H 0.03 -0.06 -0.55 -0.55 8.24 7.11 3n0qA1 VAL 75 HA 0.01 0.13 0.65 -0.75 4.13 4.17 3n0qA1 VAL 75 HB 0.03 -0.10 0.01 -0.04 2.12 2.01 3n0qA1 VAL 75 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 3n0qA1 VAL 75 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 3n0qA1 ILE 76 H 0.00 0.13 0.12 -0.55 8.25 7.96 3n0qA1 ILE 76 HA 0.02 0.22 0.64 -0.75 4.18 4.30 3n0qA1 ILE 76 HB -0.00 -0.08 0.03 -0.04 1.89 1.80 3n0qA1 ILE 76 HG12 0.02 0.02 -0.17 -0.04 1.49 1.32 3n0qA1 ILE 76 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 3n0qA1 ILE 76 HG23 -0.01 -0.00 -0.31 -0.04 0.93 0.57 3n0qA1 ILE 76 HD13 0.00 0.01 -0.09 -0.04 0.88 0.77 3n0qA1 ARG 77 H 0.01 0.75 0.36 -0.55 8.46 9.03 3n0qA1 ARG 77 HA -0.14 0.13 0.81 -0.75 4.34 4.39 3n0qA1 ARG 77 HB2 0.03 0.09 0.08 -0.04 1.90 2.06 3n0qA1 ARG 77 HB3 -0.40 0.03 0.07 -0.04 1.80 1.46 3n0qA1 ARG 77 HG2 -0.04 0.02 -0.07 -0.04 1.67 1.54 3n0qA1 ARG 77 HG3 0.02 -0.03 -0.39 -0.04 1.67 1.23 3n0qA1 ARG 77 HD2 0.20 0.12 0.07 -0.04 3.22 3.57 3n0qA1 ARG 77 HD3 0.14 0.04 0.03 -0.04 3.22 3.38 3n0qA1 ALA 78 H -0.45 0.27 0.20 -0.55 8.40 7.88 3n0qA1 ALA 78 HA -0.25 0.38 1.08 -0.75 4.34 4.80 3n0qA1 ALA 78 HB3 -0.17 0.02 -0.10 -0.04 1.41 1.12 3n0qA1 PHE 79 H -0.09 0.66 0.32 -0.55 8.34 8.67 3n0qA1 PHE 79 HA -0.14 0.17 0.85 -0.75 4.62 4.75 3n0qA1 PHE 79 HB2 -0.08 -0.10 -0.13 -0.04 3.15 2.80 3n0qA1 PHE 79 HB3 -0.07 0.09 -0.03 -0.04 3.06 3.01 3n0qA1 PHE 79 HD2 -0.04 0.06 -0.30 -0.04 7.28 6.96 3n0qA1 PHE 79 HE2 -0.00 0.11 -0.25 -0.04 7.38 7.20 3n0qA1 PHE 79 HZ 0.01 -0.07 -0.36 -0.04 7.32 6.86 3n0qA1 HIS 80 H 0.08 0.62 0.16 -0.55 8.41 8.73 3n0qA1 HIS 80 HA 0.04 0.14 0.75 -0.75 4.63 4.81 3n0qA1 HIS 80 HB2 0.04 -0.03 0.17 -0.04 3.26 3.40 3n0qA1 HIS 80 HB3 0.05 0.00 0.01 -0.04 3.20 3.22 3n0qA1 HIS 80 HD2 -0.02 -0.03 -0.28 -0.04 6.97 6.60 3n0qA1 HIS 80 HE1 -0.60 -0.01 -0.05 -0.04 7.75 7.05 3n0qA1 ASN 81 H 0.10 0.75 0.30 -0.55 8.53 9.14 3n0qA1 ASN 81 HA 0.01 -0.01 0.50 -0.75 4.76 4.50 3n0qA1 ASN 81 HB2 0.04 0.02 -0.17 -0.04 2.88 2.73 3n0qA1 ASN 81 HB3 0.04 0.04 0.13 -0.04 2.79 2.97 3n0qA1 ASN 81 HD21 0.02 0.46 0.04 -0.04 7.03 7.50 3n0qA1 ASN 81 HD22 0.04 0.00 -0.11 -0.04 7.74 7.63 3n0qA1 ALA 82 H -0.00 0.46 -0.15 -0.55 8.40 8.16 3n0qA1 ALA 82 HA 0.00 0.25 0.49 -0.75 4.34 4.33 3n0qA1 ALA 82 HB3 0.02 0.02 -0.17 -0.04 1.41 1.24 3n0qA1 CYS 83 H -0.00 0.74 -0.13 -0.55 8.50 8.56 3n0qA1 CYS 83 HA 0.02 0.07 0.43 -0.75 4.58 4.34 3n0qA1 CYS 83 HB2 0.05 0.17 0.04 -0.04 2.97 3.18 3n0qA1 CYS 83 HB3 -0.02 -0.29 0.07 -0.04 2.97 2.69 3n0qA1 ARG 84 H 0.37 0.16 0.11 -0.55 8.46 8.55 3n0qA1 ARG 84 HA 0.15 0.22 0.48 -0.75 4.34 4.43 3n0qA1 ARG 84 HB2 0.70 0.02 0.06 -0.04 1.90 2.64 3n0qA1 ARG 84 HB3 0.47 0.02 0.13 -0.04 1.80 2.38 3n0qA1 ARG 84 HG2 0.22 -0.11 -0.16 -0.04 1.67 1.59 3n0qA1 ARG 84 HG3 0.30 0.12 -0.50 -0.04 1.67 1.55 3n0qA1 ARG 84 HD2 0.10 0.03 -0.17 -0.04 3.22 3.13 3n0qA1 ARG 84 HD3 0.10 0.01 -0.02 -0.04 3.22 3.26 3n0qA1 HIS 85 H -0.30 -0.13 -0.36 -0.55 8.41 7.07 3n0qA1 HIS 85 HA -0.55 0.20 0.60 -0.75 4.63 4.13 3n0qA1 HIS 85 HB2 -3.74 0.03 0.04 -0.04 3.26 -0.45 3n0qA1 HIS 85 HB3 -1.09 -0.21 0.13 -0.04 3.20 1.99 3n0qA1 HIS 85 HD2 -0.26 0.06 -0.05 -0.04 6.97 6.67 3n0qA1 HIS 85 HE1 -1.34 0.03 -0.04 -0.04 7.75 6.35 3n0qA1 ARG 86 H -0.37 -0.10 0.04 -0.55 8.46 7.48 3n0qA1 ARG 86 HA -0.24 0.32 0.81 -0.75 4.34 4.48 3n0qA1 ARG 86 HB2 -0.39 -0.10 0.03 -0.04 1.90 1.40 3n0qA1 ARG 86 HB3 -0.19 0.05 0.12 -0.04 1.80 1.74 3n0qA1 ARG 86 HG2 -0.39 0.09 -0.05 -0.04 1.67 1.28 3n0qA1 ARG 86 HG3 -1.28 -0.06 -0.43 -0.04 1.67 -0.15 3n0qA1 ARG 86 HD2 -0.46 0.04 -0.05 -0.04 3.22 2.71 3n0qA1 ARG 86 HD3 -0.89 -0.05 -0.06 -0.04 3.22 2.18 3n0qA1 GLY 87 H -0.10 -0.05 -0.09 -0.55 8.43 7.65 3n0qA1 GLY 87 HA2 -0.02 0.27 0.18 -0.51 4.01 3.93 3n0qA1 GLY 87 HA3 -0.03 0.18 0.46 -0.51 4.01 4.11 3n0qA1 SER 88 H 0.01 -0.13 -0.08 -0.55 8.46 7.71 3n0qA1 SER 88 HA -0.00 0.11 0.19 -0.75 4.49 4.02 3n0qA1 SER 88 HB2 0.11 -0.00 0.05 -0.04 3.95 4.07 3n0qA1 SER 88 HB3 0.07 -0.19 0.04 -0.04 3.93 3.81 3n0qA1 VAL 89 H -0.02 0.10 0.15 -0.55 8.24 7.93 3n0qA1 VAL 89 HA -0.00 0.29 0.49 -0.75 4.13 4.15 3n0qA1 VAL 89 HB -0.02 -0.07 0.05 -0.04 2.12 2.04 3n0qA1 VAL 89 HG13 0.00 -0.02 -0.41 -0.04 0.97 0.51 3n0qA1 VAL 89 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 3n0qA1 ILE 90 H -0.02 0.10 -0.06 -0.55 8.25 7.73 3n0qA1 ILE 90 HA 0.02 0.08 0.63 -0.75 4.18 4.15 3n0qA1 ILE 90 HB -0.07 -0.00 -0.04 -0.04 1.89 1.74 3n0qA1 ILE 90 HG12 0.06 -0.10 -0.16 -0.04 1.49 1.25 3n0qA1 ILE 90 HG13 -0.02 0.09 -0.25 -0.04 1.21 0.98 3n0qA1 ILE 90 HG23 -0.01 0.01 -0.44 -0.04 0.93 0.45 3n0qA1 ILE 90 HD13 -0.24 0.01 -0.19 -0.04 0.88 0.42 3n0qA1 CYS 91 H -0.04 0.09 -0.04 -0.55 8.50 7.96 3n0qA1 CYS 91 HA -0.04 0.13 0.76 -0.75 4.58 4.67 3n0qA1 CYS 91 HB2 -0.10 0.00 0.03 -0.04 2.97 2.87 3n0qA1 CYS 91 HB3 -0.11 0.09 -0.13 -0.04 2.97 2.78 3n0qA1 LYS 92 H 0.04 0.19 0.01 -0.55 8.42 8.10 3n0qA1 LYS 92 HA 0.02 0.09 0.34 -0.75 4.32 4.02 3n0qA1 LYS 92 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 3n0qA1 LYS 92 HB3 0.02 0.00 -0.00 -0.04 1.79 1.76 3n0qA1 LYS 92 HG2 -0.00 -0.00 -0.18 -0.04 1.46 1.23 3n0qA1 LYS 92 HG3 0.01 0.06 -0.06 -0.04 1.46 1.43 3n0qA1 LYS 92 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3n0qA1 LYS 92 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.56 3n0qA1 LYS 92 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 3n0qA1 LYS 92 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3n0qA1 ALA 93 H 0.13 -0.01 -0.16 -0.55 8.40 7.81 3n0qA1 ALA 93 HA 0.06 0.10 0.51 -0.75 4.34 4.26 3n0qA1 ALA 93 HB3 0.10 0.01 0.05 -0.04 1.41 1.52 3n0qA1 LYS 94 H 0.03 0.12 0.16 -0.55 8.42 8.18 3n0qA1 LYS 94 HA 0.06 0.11 0.51 -0.75 4.32 4.25 3n0qA1 LYS 94 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 3n0qA1 LYS 94 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 3n0qA1 LYS 94 HG2 0.02 -0.02 0.08 -0.04 1.46 1.50 3n0qA1 LYS 94 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 3n0qA1 LYS 94 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 3n0qA1 LYS 94 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 3n0qA1 LYS 94 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 3n0qA1 LYS 94 HE3 0.02 0.04 0.10 -0.04 2.99 3.11 3n0qA1 LYS 95 H -0.04 0.13 -0.15 -0.55 8.42 7.80 3n0qA1 LYS 95 HA -0.36 0.25 0.52 -0.75 4.32 3.97 3n0qA1 LYS 95 HB2 -0.19 0.15 0.26 -0.04 1.87 2.05 3n0qA1 LYS 95 HB3 -0.10 0.06 -0.08 -0.04 1.79 1.63 3n0qA1 LYS 95 HG2 -0.07 -0.12 -0.06 -0.04 1.46 1.16 3n0qA1 LYS 95 HG3 -0.12 -0.00 -0.22 -0.04 1.46 1.07 3n0qA1 LYS 95 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 3n0qA1 LYS 95 HD3 -0.08 0.08 0.01 -0.04 1.68 1.65 3n0qA1 LYS 95 HE2 -0.06 -0.05 -0.05 -0.04 2.99 2.79 3n0qA1 LYS 95 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 3n0qA1 GLY 96 H -0.77 0.63 0.36 -0.55 8.43 8.11 3n0qA1 GLY 96 HA2 -0.20 0.04 0.38 -0.51 4.01 3.72 3n0qA1 GLY 96 HA3 -0.32 0.03 0.41 -0.51 4.01 3.63 3n0qA1 ASN 97 H 0.03 0.24 0.17 -0.55 8.53 8.43 3n0qA1 ASN 97 HA 0.12 0.38 0.68 -0.75 4.76 5.19 3n0qA1 ASN 97 HB2 -0.00 0.00 -0.15 -0.04 2.88 2.69 3n0qA1 ASN 97 HB3 0.02 -0.06 0.01 -0.04 2.79 2.72 3n0qA1 ASN 97 HD21 0.04 0.39 -0.18 -0.04 7.03 7.23 3n0qA1 ASN 97 HD22 0.02 -0.09 -0.24 -0.04 7.74 7.40 3n0qA1 ASN 98 H 0.18 0.72 0.20 -0.55 8.53 9.09 3n0qA1 ASN 98 HA 0.09 0.11 0.67 -0.75 4.76 4.88 3n0qA1 ASN 98 HB2 0.07 0.05 0.14 -0.04 2.88 3.09 3n0qA1 ASN 98 HB3 0.13 0.01 -0.00 -0.04 2.79 2.89 3n0qA1 ASN 98 HD21 0.01 -0.04 -0.18 -0.04 7.03 6.77 3n0qA1 ASN 98 HD22 0.13 0.02 0.17 -0.04 7.74 8.03 3n0qA1 PRO 99 HA 0.05 0.12 0.65 -0.51 4.44 4.75 3n0qA1 PRO 99 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.24 3n0qA1 PRO 99 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 3n0qA1 PRO 99 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 3n0qA1 PRO 99 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 3n0qA1 PRO 99 HD2 0.05 0.11 0.23 -0.04 3.68 4.03 3n0qA1 PRO 99 HD3 0.05 0.15 0.10 -0.04 3.65 3.90 3n0qA1 LYS 100 H 0.05 0.19 -0.12 -0.55 8.42 7.99 3n0qA1 LYS 100 HA 0.05 0.11 0.57 -0.75 4.32 4.30 3n0qA1 LYS 100 HB2 0.06 -0.04 -0.14 -0.04 1.87 1.71 3n0qA1 LYS 100 HB3 0.08 0.09 -0.06 -0.04 1.79 1.86 3n0qA1 LYS 100 HG2 0.03 -0.06 -0.51 -0.04 1.46 0.89 3n0qA1 LYS 100 HG3 0.03 -0.01 -0.15 -0.04 1.46 1.28 3n0qA1 LYS 100 HD2 0.05 -0.04 -0.18 -0.04 1.69 1.47 3n0qA1 LYS 100 HD3 0.05 0.02 0.15 -0.04 1.68 1.86 3n0qA1 LYS 100 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.88 3n0qA1 LYS 100 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 3n0qA1 LEU 101 H 0.08 0.65 0.10 -0.55 8.37 8.65 3n0qA1 LEU 101 HA -0.00 0.14 0.73 -0.75 4.35 4.46 3n0qA1 LEU 101 HB2 0.04 -0.02 0.07 -0.04 1.64 1.70 3n0qA1 LEU 101 HB3 -0.05 -0.03 -0.09 -0.04 1.64 1.44 3n0qA1 LEU 101 HG -0.02 -0.05 -0.33 -0.04 1.64 1.20 3n0qA1 LEU 101 HD13 -0.18 0.03 -0.17 -0.04 0.93 0.57 3n0qA1 LEU 101 HD23 -0.15 0.02 -0.20 -0.04 0.89 0.52 3n0qA1 VAL 102 H 0.07 0.28 0.00 -0.55 8.24 8.04 3n0qA1 VAL 102 HA 0.21 0.24 0.89 -0.75 4.13 4.71 3n0qA1 VAL 102 HB 0.09 0.01 0.03 -0.04 2.12 2.21 3n0qA1 VAL 102 HG13 0.16 0.04 -0.21 -0.04 0.97 0.92 3n0qA1 VAL 102 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 3n0qA1 CYS 103 H 0.27 0.64 0.17 -0.55 8.50 9.03 3n0qA1 CYS 103 HA 0.11 0.21 0.51 -0.75 4.58 4.65 3n0qA1 CYS 103 HB2 0.26 0.07 0.10 -0.04 2.97 3.37 3n0qA1 CYS 103 HB3 0.18 -0.22 0.19 -0.04 2.97 3.08 3n0qA1 PRO 104 HA 0.07 0.14 0.35 -0.51 4.44 4.48 3n0qA1 PRO 104 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 3n0qA1 PRO 104 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 3n0qA1 PRO 104 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.98 3n0qA1 PRO 104 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 3n0qA1 PRO 104 HD2 0.04 0.09 0.30 -0.04 3.68 4.07 3n0qA1 PRO 104 HD3 0.04 0.43 0.38 -0.04 3.65 4.45 3n0qA1 TYR 105 H 0.10 -0.03 -0.33 -0.55 8.29 7.47 3n0qA1 TYR 105 HA -0.23 0.19 0.52 -0.75 4.56 4.29 3n0qA1 TYR 105 HB2 -0.15 0.02 0.07 -0.04 3.06 2.96 3n0qA1 TYR 105 HB3 -0.26 -0.15 0.10 -0.04 2.98 2.62 3n0qA1 TYR 105 HD2 -0.28 -0.02 0.02 -0.04 7.15 6.83 3n0qA1 TYR 105 HE2 -0.06 0.03 -0.02 -0.04 6.85 6.76 3n0qA1 HIS 106 H 0.01 -0.08 0.01 -0.55 8.41 7.80 3n0qA1 HIS 106 HA 0.03 0.34 0.85 -0.75 4.63 5.09 3n0qA1 HIS 106 HB2 -0.24 -0.09 0.06 -0.04 3.26 2.95 3n0qA1 HIS 106 HB3 -0.11 0.08 0.15 -0.04 3.20 3.28 3n0qA1 HIS 106 HD2 -0.15 0.06 -0.04 -0.04 6.97 6.80 3n0qA1 HIS 106 HE1 -1.39 0.00 -0.05 -0.04 7.75 6.26 3n0qA1 GLN 107 H 0.13 0.19 -0.07 -0.55 8.47 8.18 3n0qA1 GLN 107 HA 0.21 0.00 0.26 -0.75 4.36 4.07 3n0qA1 GLN 107 HB2 0.29 0.14 -0.07 -0.04 2.15 2.47 3n0qA1 GLN 107 HB3 0.41 0.00 0.06 -0.04 2.02 2.45 3n0qA1 GLN 107 HG2 0.15 0.00 -0.52 -0.04 2.40 1.99 3n0qA1 GLN 107 HG3 0.21 -0.01 -0.17 -0.04 2.39 2.38 3n0qA1 GLN 107 HE21 0.08 -0.00 -0.07 -0.04 6.97 6.94 3n0qA1 GLN 107 HE22 0.09 0.00 -0.21 -0.04 7.69 7.52 3n0qA1 TRP 108 H 0.30 -0.07 -0.19 -0.55 7.97 7.46 3n0qA1 TRP 108 HA -0.30 0.24 0.66 -0.75 4.62 4.47 3n0qA1 TRP 108 HB2 0.01 -0.17 0.14 -0.04 3.23 3.17 3n0qA1 TRP 108 HB3 -0.39 0.08 0.03 -0.04 3.23 2.91 3n0qA1 TRP 108 HD1 -0.37 0.07 -0.08 -0.04 7.22 6.79 3n0qA1 TRP 108 HE1 -0.73 0.13 -0.03 -0.04 10.20 9.54 3n0qA1 TRP 108 HE3 0.06 0.00 -0.03 -0.04 7.59 7.58 3n0qA1 TRP 108 HZ2 -0.71 0.08 -0.07 -0.04 7.44 6.70 3n0qA1 TRP 108 HZ3 0.22 0.11 -0.23 -0.04 7.13 7.19 3n0qA1 TRP 108 HH2 -0.11 0.11 -0.11 -0.04 7.19 7.04 3n0qA1 THR 109 H -0.06 0.58 0.41 -0.55 8.28 8.66 3n0qA1 THR 109 HA 0.17 0.21 0.93 -0.75 4.39 4.95 3n0qA1 THR 109 HB 0.31 -0.07 0.19 -0.04 4.32 4.70 3n0qA1 THR 109 HG23 0.10 -0.02 -0.19 -0.04 1.22 1.07 3n0qA1 TYR 110 H 0.27 0.86 0.35 -0.55 8.29 9.21 3n0qA1 TYR 110 HA 0.04 0.14 1.03 -0.75 4.56 5.01 3n0qA1 TYR 110 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.02 3n0qA1 TYR 110 HB3 -0.08 0.04 -0.14 -0.04 2.98 2.77 3n0qA1 TYR 110 HD2 0.06 0.20 -0.13 -0.04 7.15 7.24 3n0qA1 TYR 110 HE2 0.21 0.13 -0.02 -0.04 6.85 7.13 3n0qA1 GLU 111 H 0.08 0.60 0.25 -0.55 8.60 8.99 3n0qA1 GLU 111 HA 0.05 0.15 0.67 -0.75 4.29 4.40 3n0qA1 GLU 111 HB2 0.04 0.11 0.14 -0.04 2.09 2.33 3n0qA1 GLU 111 HB3 0.04 -0.12 0.12 -0.04 1.99 1.99 3n0qA1 GLU 111 HG2 0.04 0.08 0.04 -0.04 2.34 2.46 3n0qA1 GLU 111 HG3 0.05 -0.22 0.06 -0.04 2.34 2.18 3n0qA1 LEU 112 H 0.04 0.21 0.16 -0.55 8.37 8.24 3n0qA1 LEU 112 HA 0.01 0.17 0.38 -0.75 4.35 4.16 3n0qA1 LEU 112 HB2 0.07 -0.14 0.07 -0.04 1.64 1.60 3n0qA1 LEU 112 HB3 0.10 0.09 0.00 -0.04 1.64 1.79 3n0qA1 LEU 112 HG 0.05 0.08 0.08 -0.04 1.64 1.81 3n0qA1 LEU 112 HD13 0.07 0.00 0.05 -0.04 0.93 1.01 3n0qA1 LEU 112 HD23 0.05 0.01 -0.35 -0.04 0.89 0.55 3n0qA1 ASP 113 H 0.05 -0.06 -0.48 -0.55 8.40 7.36 3n0qA1 ASP 113 HA 0.33 0.29 0.76 -0.75 4.63 5.26 3n0qA1 ASP 113 HB2 0.13 0.08 0.14 -0.04 2.71 3.02 3n0qA1 ASP 113 HB3 0.10 -0.02 0.03 -0.04 2.70 2.77 3n0qA1 GLY 114 H -0.21 0.59 -0.23 -0.55 8.43 8.03 3n0qA1 GLY 114 HA2 -0.60 0.03 0.25 -0.51 4.01 3.18 3n0qA1 GLY 114 HA3 -0.30 0.25 0.51 -0.51 4.01 3.96 3n0qA1 ARG 115 H 0.03 -0.01 -0.28 -0.55 8.46 7.64 3n0qA1 ARG 115 HA 0.09 0.11 0.41 -0.75 4.34 4.19 3n0qA1 ARG 115 HB2 0.05 -0.13 0.04 -0.04 1.90 1.81 3n0qA1 ARG 115 HB3 0.04 0.11 -0.13 -0.04 1.80 1.77 3n0qA1 ARG 115 HG2 0.05 0.06 -0.01 -0.04 1.67 1.73 3n0qA1 ARG 115 HG3 0.05 0.03 -0.06 -0.04 1.67 1.66 3n0qA1 ARG 115 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 3n0qA1 ARG 115 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 3n0qA1 LEU 116 H 0.09 0.19 0.12 -0.55 8.37 8.22 3n0qA1 LEU 116 HA -0.17 0.08 0.69 -0.75 4.35 4.19 3n0qA1 LEU 116 HB2 0.07 0.23 0.03 -0.04 1.64 1.93 3n0qA1 LEU 116 HB3 -0.03 -0.00 0.08 -0.04 1.64 1.64 3n0qA1 LEU 116 HG -0.28 -0.07 -0.33 -0.04 1.64 0.92 3n0qA1 LEU 116 HD13 -0.66 0.04 -0.07 -0.04 0.93 0.21 3n0qA1 LEU 116 HD23 -0.29 0.00 -0.06 -0.04 0.89 0.50 3n0qA1 LEU 117 H -0.06 0.58 0.47 -0.55 8.37 8.81 3n0qA1 LEU 117 HA 0.01 0.14 0.79 -0.75 4.35 4.54 3n0qA1 LEU 117 HB2 0.05 0.08 0.02 -0.04 1.64 1.75 3n0qA1 LEU 117 HB3 0.04 -0.02 0.02 -0.04 1.64 1.65 3n0qA1 LEU 117 HG 0.03 -0.04 -0.02 -0.04 1.64 1.58 3n0qA1 LEU 117 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 3n0qA1 LEU 117 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3n0qA1 TRP 118 H -0.04 0.32 0.19 -0.55 7.97 7.90 3n0qA1 TRP 118 HA -0.18 0.12 0.63 -0.75 4.62 4.44 3n0qA1 TRP 118 HB2 -0.09 0.14 -0.15 -0.04 3.23 3.08 3n0qA1 TRP 118 HB3 -0.10 -0.04 0.02 -0.04 3.23 3.07 3n0qA1 TRP 118 HD1 -0.10 0.06 0.03 -0.04 7.22 7.16 3n0qA1 TRP 118 HE1 -0.08 -0.01 -0.08 -0.04 10.20 10.00 3n0qA1 TRP 118 HE3 -0.04 0.01 -0.01 -0.04 7.59 7.50 3n0qA1 TRP 118 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.31 3n0qA1 TRP 118 HZ3 0.02 0.06 -0.01 -0.04 7.13 7.16 3n0qA1 TRP 118 HH2 0.00 0.02 -0.04 -0.04 7.19 7.13 3n0qA1 ALA 119 H -0.77 0.31 0.06 -0.55 8.40 7.45 3n0qA1 ALA 119 HA -1.36 0.07 0.56 -0.75 4.34 2.86 3n0qA1 ALA 119 HB3 -1.90 0.02 -0.02 -0.04 1.41 -0.53 3n0qA1 ARG 120 H -1.10 0.17 0.05 -0.55 8.46 7.02 3n0qA1 ARG 120 HA -0.55 0.01 0.33 -0.75 4.34 3.38 3n0qA1 ARG 120 HB2 -0.68 -0.00 0.06 -0.04 1.90 1.24 3n0qA1 ARG 120 HB3 -0.32 0.04 0.10 -0.04 1.80 1.58 3n0qA1 ARG 120 HG2 -0.07 0.04 -0.21 -0.04 1.67 1.38 3n0qA1 ARG 120 HG3 0.05 -0.04 0.00 -0.04 1.67 1.64 3n0qA1 ARG 120 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.25 3n0qA1 ARG 120 HD3 0.35 -0.01 -0.02 -0.04 3.22 3.50 3n0qA1 ASP 121 H -0.20 0.12 0.16 -0.55 8.40 7.92 3n0qA1 ASP 121 HA -0.13 0.06 0.25 -0.75 4.63 4.05 3n0qA1 ASP 121 HB2 -0.08 -0.07 -0.16 -0.04 2.71 2.36 3n0qA1 ASP 121 HB3 -0.13 0.10 -0.04 -0.04 2.70 2.59 3n0qA1 GLY 123 HA2 -0.04 -0.00 0.20 -0.51 4.01 3.66 3n0qA1 GLY 123 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.75 3n0qA1 PRO 124 HA 0.00 0.10 0.20 -0.51 4.44 4.23 3n0qA1 PRO 124 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 3n0qA1 PRO 124 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3n0qA1 PRO 124 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 3n0qA1 PRO 124 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 3n0qA1 PRO 124 HD2 -0.00 0.10 0.14 -0.04 3.68 3.88 3n0qA1 PRO 124 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 3n0qA1 ASP 125 H 0.03 0.08 -0.22 -0.55 8.40 7.74 3n0qA1 ASP 125 HA 0.02 0.17 0.65 -0.75 4.63 4.71 3n0qA1 ASP 125 HB2 0.04 0.00 -0.00 -0.04 2.71 2.71 3n0qA1 ASP 125 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 3n0qA1 PHE 126 H 0.13 0.41 -0.22 -0.55 8.34 8.10 3n0qA1 PHE 126 HA -0.04 -0.01 0.34 -0.75 4.62 4.16 3n0qA1 PHE 126 HB2 -0.12 0.02 0.01 -0.04 3.15 3.01 3n0qA1 PHE 126 HB3 -0.15 0.16 0.08 -0.04 3.06 3.10 3n0qA1 PHE 126 HD2 -0.25 0.03 -0.12 -0.04 7.28 6.90 3n0qA1 PHE 126 HE2 -0.80 0.01 -0.13 -0.04 7.38 6.42 3n0qA1 PHE 126 HZ -0.96 0.00 -0.13 -0.04 7.32 6.19 3n0qA1 GLU 127 H -0.58 0.14 0.09 -0.55 8.60 7.71 3n0qA1 GLU 127 HA -0.27 0.00 0.89 -0.75 4.29 4.16 3n0qA1 GLU 127 HB2 -0.13 0.00 0.20 -0.04 2.09 2.11 3n0qA1 GLU 127 HB3 -0.13 0.00 0.06 -0.04 1.99 1.88 3n0qA1 GLU 127 HG2 -0.09 0.00 -0.13 -0.04 2.34 2.08 3n0qA1 GLU 127 HG3 -0.07 0.19 -0.04 -0.04 2.34 2.38 3n0qA1 PRO 128 HA -0.38 0.09 0.27 -0.51 4.44 3.92 3n0qA1 PRO 128 HB2 -0.08 0.14 -0.03 -0.04 2.28 2.27 3n0qA1 PRO 128 HB3 -0.09 0.03 -0.02 -0.04 2.02 1.89 3n0qA1 PRO 128 HG2 -0.09 0.03 0.06 -0.04 2.03 1.99 3n0qA1 PRO 128 HG3 -0.06 0.10 0.01 -0.04 2.03 2.04 3n0qA1 PRO 128 HD2 -0.17 0.12 0.21 -0.04 3.68 3.79 3n0qA1 PRO 128 HD3 -0.23 0.30 -0.06 -0.04 3.65 3.62 3n0qA1 SER 129 H -0.11 0.14 -0.24 -0.55 8.46 7.70 3n0qA1 SER 129 HA -0.02 0.08 0.40 -0.75 4.49 4.19 3n0qA1 SER 129 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 3n0qA1 SER 129 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 3n0qA1 ARG 130 H -0.09 0.44 -0.36 -0.55 8.46 7.90 3n0qA1 ARG 130 HA -0.10 0.00 0.70 -0.75 4.34 4.18 3n0qA1 ARG 130 HB2 -0.28 0.07 0.06 -0.04 1.90 1.72 3n0qA1 ARG 130 HB3 -0.22 0.00 0.16 -0.04 1.80 1.71 3n0qA1 ARG 130 HG2 -0.09 -0.14 -0.09 -0.04 1.67 1.31 3n0qA1 ARG 130 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 3n0qA1 ARG 130 HD2 -0.07 0.02 0.03 -0.04 3.22 3.16 3n0qA1 ARG 130 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 3n0qA1 HIS 131 H 0.05 0.48 -0.28 -0.55 8.41 8.12 3n0qA1 HIS 131 HA 0.16 0.26 0.85 -0.75 4.63 5.15 3n0qA1 HIS 131 HB2 0.09 -0.03 0.07 -0.04 3.26 3.35 3n0qA1 HIS 131 HB3 0.50 -0.08 0.12 -0.04 3.20 3.70 3n0qA1 HIS 131 HD2 0.38 0.19 0.01 -0.04 6.97 7.51 3n0qA1 HIS 131 HE1 -0.11 -0.09 -0.03 -0.04 7.75 7.47 3n0qA1 GLY 132 H 0.10 0.11 -0.14 -0.55 8.43 7.95 3n0qA1 GLY 132 HA2 0.29 0.04 0.80 -0.51 4.01 4.63 3n0qA1 GLY 132 HA3 0.12 0.02 0.29 -0.51 4.01 3.93 3n0qA1 LEU 133 H 0.03 0.53 0.25 -0.55 8.37 8.64 3n0qA1 LEU 133 HA -0.04 0.03 0.41 -0.75 4.35 3.99 3n0qA1 LEU 133 HB2 -0.37 -0.06 0.10 -0.04 1.64 1.27 3n0qA1 LEU 133 HB3 -0.13 0.11 0.03 -0.04 1.64 1.61 3n0qA1 LEU 133 HG -0.74 0.02 0.06 -0.04 1.64 0.94 3n0qA1 LEU 133 HD13 -0.59 -0.01 -0.08 -0.04 0.93 0.21 3n0qA1 LEU 133 HD23 -0.76 0.00 -0.04 -0.04 0.89 0.06 3n0qA1 LYS 134 H 0.09 0.12 0.21 -0.55 8.42 8.28 3n0qA1 LYS 134 HA 0.11 0.08 0.58 -0.75 4.32 4.34 3n0qA1 LYS 134 HB2 0.19 -0.07 0.15 -0.04 1.87 2.10 3n0qA1 LYS 134 HB3 0.16 0.08 0.06 -0.04 1.79 2.05 3n0qA1 LYS 134 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 3n0qA1 LYS 134 HG3 0.05 0.02 0.08 -0.04 1.46 1.57 3n0qA1 LYS 134 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.59 3n0qA1 LYS 134 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 3n0qA1 LYS 134 HE2 -0.00 0.00 0.01 -0.04 2.99 2.97 3n0qA1 LYS 134 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 3n0qA1 THR 135 H 0.07 0.09 0.20 -0.55 8.28 8.09 3n0qA1 THR 135 HA 0.01 0.17 0.53 -0.75 4.39 4.34 3n0qA1 THR 135 HB -0.15 0.06 0.05 -0.04 4.32 4.24 3n0qA1 THR 135 HG23 0.13 0.01 0.01 -0.04 1.22 1.33 3n0qA1 VAL 136 H -0.33 0.60 0.17 -0.55 8.24 8.13 3n0qA1 VAL 136 HA -0.29 0.20 0.63 -0.75 4.13 3.91 3n0qA1 VAL 136 HB -0.30 -0.10 -0.25 -0.04 2.12 1.43 3n0qA1 VAL 136 HG13 -0.18 0.07 -0.21 -0.04 0.97 0.60 3n0qA1 VAL 136 HG23 -0.68 -0.01 -0.37 -0.04 0.95 -0.15 3n0qA1 HIS 137 H -0.30 0.40 0.14 -0.55 8.41 8.11 3n0qA1 HIS 137 HA -0.02 0.02 0.55 -0.75 4.63 4.43 3n0qA1 HIS 137 HB2 -0.34 -0.04 0.10 -0.04 3.26 2.94 3n0qA1 HIS 137 HB3 0.13 -0.05 -0.01 -0.04 3.20 3.23 3n0qA1 HIS 137 HD2 -0.23 0.15 -0.13 -0.04 6.97 6.72 3n0qA1 HIS 137 HE1 -0.00 -0.04 0.06 -0.04 7.75 7.72 3n0qA1 CYS 138 H 0.17 0.20 0.22 -0.55 8.50 8.54 3n0qA1 CYS 138 HA 0.18 0.31 0.92 -0.75 4.58 5.23 3n0qA1 CYS 138 HB2 -0.06 0.06 -0.26 -0.04 2.97 2.67 3n0qA1 CYS 138 HB3 -0.04 -0.01 0.09 -0.04 2.97 2.97 3n0qA1 ARG 139 H -0.01 0.70 0.33 -0.55 8.46 8.93 3n0qA1 ARG 139 HA -0.19 0.17 0.85 -0.75 4.34 4.41 3n0qA1 ARG 139 HB2 -1.24 -0.03 -0.04 -0.04 1.90 0.56 3n0qA1 ARG 139 HB3 -0.84 -0.02 -0.06 -0.04 1.80 0.85 3n0qA1 ARG 139 HG2 -0.56 -0.01 -0.44 -0.04 1.67 0.62 3n0qA1 ARG 139 HG3 -1.94 -0.06 -0.13 -0.04 1.67 -0.50 3n0qA1 ARG 139 HD2 -0.34 -0.05 0.01 -0.04 3.22 2.80 3n0qA1 ARG 139 HD3 -0.18 0.20 0.12 -0.04 3.22 3.31 3n0qA1 GLU 140 H -0.11 0.21 0.14 -0.55 8.60 8.30 3n0qA1 GLU 140 HA 0.03 0.31 0.91 -0.75 4.29 4.79 3n0qA1 GLU 140 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 3n0qA1 GLU 140 HB3 -0.02 0.00 0.11 -0.04 1.99 2.04 3n0qA1 GLU 140 HG2 0.00 -0.17 -0.28 -0.04 2.34 1.85 3n0qA1 GLU 140 HG3 0.02 0.01 -0.20 -0.04 2.34 2.13 3n0qA1 LEU 141 H 0.10 0.86 0.18 -0.55 8.37 8.95 3n0qA1 LEU 141 HA -0.04 0.12 0.83 -0.75 4.35 4.50 3n0qA1 LEU 141 HB2 0.08 -0.01 -0.14 -0.04 1.64 1.54 3n0qA1 LEU 141 HB3 0.08 0.08 0.05 -0.04 1.64 1.81 3n0qA1 LEU 141 HG -0.25 0.03 -0.28 -0.04 1.64 1.09 3n0qA1 LEU 141 HD13 -0.33 -0.02 -0.03 -0.04 0.93 0.51 3n0qA1 LEU 141 HD23 -1.00 0.00 -0.18 -0.04 0.89 -0.32 3n0qA1 ALA 142 H -0.06 0.22 0.03 -0.55 8.40 8.04 3n0qA1 ALA 142 HA -0.05 0.06 0.26 -0.75 4.34 3.86 3n0qA1 ALA 142 HB3 -0.10 0.04 -0.08 -0.04 1.41 1.23 3n0qA1 GLY 143 H 0.00 0.06 -0.37 -0.55 8.43 7.57 3n0qA1 GLY 143 HA2 0.02 0.03 0.15 -0.51 4.01 3.70 3n0qA1 GLY 143 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 3n0qA1 LEU 144 H 0.08 0.37 -0.26 -0.55 8.37 8.01 3n0qA1 LEU 144 HA 0.18 0.10 0.93 -0.75 4.35 4.81 3n0qA1 LEU 144 HB2 0.23 0.04 0.01 -0.04 1.64 1.87 3n0qA1 LEU 144 HB3 0.26 0.03 -0.12 -0.04 1.64 1.77 3n0qA1 LEU 144 HG 0.07 0.02 -0.36 -0.04 1.64 1.33 3n0qA1 LEU 144 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 3n0qA1 LEU 144 HD23 0.12 0.01 -0.12 -0.04 0.89 0.87 3n0qA1 ILE 145 H 0.11 0.78 0.28 -0.55 8.25 8.88 3n0qA1 ILE 145 HA 0.09 0.26 0.95 -0.75 4.18 4.73 3n0qA1 ILE 145 HB -0.06 -0.07 0.10 -0.04 1.89 1.81 3n0qA1 ILE 145 HG12 0.01 -0.06 -0.20 -0.04 1.49 1.20 3n0qA1 ILE 145 HG13 -0.01 0.04 -0.18 -0.04 1.21 1.02 3n0qA1 ILE 145 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 3n0qA1 ILE 145 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.65 3n0qA1 TYR 146 H 0.19 0.61 0.36 -0.55 8.29 8.89 3n0qA1 TYR 146 HA 0.20 0.24 1.01 -0.75 4.56 5.26 3n0qA1 TYR 146 HB2 -0.19 -0.07 -0.00 -0.04 3.06 2.75 3n0qA1 TYR 146 HB3 0.32 0.03 -0.14 -0.04 2.98 3.15 3n0qA1 TYR 146 HD2 0.26 0.02 -0.45 -0.04 7.15 6.94 3n0qA1 TYR 146 HE2 -0.03 0.02 -0.23 -0.04 6.85 6.57 3n0qA1 ILE 147 H 0.33 0.67 0.32 -0.55 8.25 9.02 3n0qA1 ILE 147 HA 0.33 0.31 0.97 -0.75 4.18 5.04 3n0qA1 ILE 147 HB 0.02 0.05 -0.02 -0.04 1.89 1.89 3n0qA1 ILE 147 HG12 0.11 -0.01 -0.14 -0.04 1.49 1.41 3n0qA1 ILE 147 HG13 0.12 -0.01 -0.22 -0.04 1.21 1.06 3n0qA1 ILE 147 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.64 3n0qA1 ILE 147 HD13 0.08 -0.00 -0.21 -0.04 0.88 0.71 3n0qA1 CYS 148 H -0.07 0.53 0.12 -0.55 8.50 8.54 3n0qA1 CYS 148 HA -0.21 0.25 0.62 -0.75 4.58 4.49 3n0qA1 CYS 148 HB2 -1.77 -0.03 -0.27 -0.04 2.97 0.87 3n0qA1 CYS 148 HB3 -1.06 -0.08 -0.06 -0.04 2.97 1.74 3n0qA1 LEU 149 H -0.12 0.27 -0.01 -0.55 8.37 7.96 3n0qA1 LEU 149 HA -0.22 0.07 0.48 -0.75 4.35 3.93 3n0qA1 LEU 149 HB2 -0.15 0.08 0.08 -0.04 1.64 1.61 3n0qA1 LEU 149 HB3 -0.61 -0.03 0.09 -0.04 1.64 1.05 3n0qA1 LEU 149 HG -0.15 -0.06 -0.13 -0.04 1.64 1.26 3n0qA1 LEU 149 HD13 -0.07 0.04 -0.05 -0.04 0.93 0.81 3n0qA1 LEU 149 HD23 -0.52 -0.01 -0.10 -0.04 0.89 0.22 3n0qA1 ALA 150 H -0.12 -0.02 -0.33 -0.55 8.40 7.39 3n0qA1 ALA 150 HA -0.03 0.09 0.43 -0.75 4.34 4.08 3n0qA1 ALA 150 HB3 -0.07 0.00 0.03 -0.04 1.41 1.33 3n0qA1 ASP 151 H 0.01 0.11 0.16 -0.55 8.40 8.13 3n0qA1 ASP 151 HA 0.04 0.09 0.46 -0.75 4.63 4.47 3n0qA1 ASP 151 HB2 0.02 -0.05 0.17 -0.04 2.71 2.81 3n0qA1 ASP 151 HB3 0.03 -0.02 0.01 -0.04 2.70 2.69 3n0qA1 GLU 152 H 0.02 0.10 -0.09 -0.55 8.60 8.09 3n0qA1 GLU 152 HA 0.02 0.14 0.88 -0.75 4.29 4.58 3n0qA1 GLU 152 HB2 0.00 -0.03 0.09 -0.04 2.09 2.12 3n0qA1 GLU 152 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 3n0qA1 GLU 152 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3n0qA1 GLU 152 HG3 0.04 -0.04 -0.28 -0.04 2.34 2.01 3n0qA1 ALA 153 H -0.39 0.09 0.03 -0.55 8.40 7.59 3n0qA1 ALA 153 HA -0.38 0.18 0.45 -0.75 4.34 3.83 3n0qA1 ALA 153 HB3 -0.72 -0.01 -0.02 -0.04 1.41 0.62 3n0qA1 PRO 154 HA 0.10 0.07 0.56 -0.51 4.44 4.66 3n0qA1 PRO 154 HB2 0.26 0.01 0.08 -0.04 2.28 2.58 3n0qA1 PRO 154 HB3 0.10 0.04 0.13 -0.04 2.02 2.25 3n0qA1 PRO 154 HG2 0.16 -0.09 0.07 -0.04 2.03 2.13 3n0qA1 PRO 154 HG3 0.02 0.14 0.13 -0.04 2.03 2.28 3n0qA1 PRO 154 HD2 -0.65 -0.01 0.12 -0.04 3.68 3.10 3n0qA1 PRO 154 HD3 -0.22 0.41 0.27 -0.04 3.65 4.07 3n0qA1 ASP 155 H 0.18 0.09 0.12 -0.55 8.40 8.25 3n0qA1 ASP 155 HA 0.21 0.06 0.49 -0.75 4.63 4.64 3n0qA1 ASP 155 HB2 0.12 0.10 0.14 -0.04 2.71 3.03 3n0qA1 ASP 155 HB3 0.15 0.02 0.12 -0.04 2.70 2.95 3n0qA1 PHE 156 H 0.21 0.13 0.20 -0.55 8.34 8.33 3n0qA1 PHE 156 HA -0.25 0.23 0.80 -0.75 4.62 4.65 3n0qA1 PHE 156 HB2 -0.82 0.16 -0.02 -0.04 3.15 2.42 3n0qA1 PHE 156 HB3 -0.35 -0.00 0.01 -0.04 3.06 2.67 3n0qA1 PHE 156 HD2 -1.20 0.04 -0.12 -0.04 7.28 5.96 3n0qA1 PHE 156 HE2 -0.69 0.03 -0.17 -0.04 7.38 6.51 3n0qA1 PHE 156 HZ -0.66 0.04 -0.18 -0.04 7.32 6.48 3n0qA1 GLU 157 H 0.04 0.08 0.10 -0.55 8.60 8.27 3n0qA1 GLU 157 HA -0.14 0.10 0.15 -0.75 4.29 3.64 3n0qA1 GLU 157 HB2 0.01 0.00 0.11 -0.04 2.09 2.16 3n0qA1 GLU 157 HB3 -0.03 0.07 0.02 -0.04 1.99 2.00 3n0qA1 GLU 157 HG2 0.04 -0.04 0.07 -0.04 2.34 2.37 3n0qA1 GLU 157 HG3 0.01 0.09 0.03 -0.04 2.34 2.42 3n0qA1 ARG 158 H -0.00 0.08 -0.19 -0.55 8.46 7.79 3n0qA1 ARG 158 HA -0.02 0.12 0.45 -0.75 4.34 4.14 3n0qA1 ARG 158 HB2 0.10 -0.02 0.03 -0.04 1.90 1.97 3n0qA1 ARG 158 HB3 0.14 0.04 -0.05 -0.04 1.80 1.89 3n0qA1 ARG 158 HG2 0.04 0.06 0.01 -0.04 1.67 1.74 3n0qA1 ARG 158 HG3 0.04 -0.04 0.00 -0.04 1.67 1.63 3n0qA1 ARG 158 HD2 0.08 0.01 -0.00 -0.04 3.22 3.26 3n0qA1 ARG 158 HD3 0.06 0.04 0.00 -0.04 3.22 3.27 3n0qA1 PHE 159 H -0.05 0.11 -0.30 -0.55 8.34 7.54 3n0qA1 PHE 159 HA -0.99 0.04 0.36 -0.75 4.62 3.27 3n0qA1 PHE 159 HB2 -0.56 -0.02 0.03 -0.04 3.15 2.55 3n0qA1 PHE 159 HB3 -0.85 0.17 0.08 -0.04 3.06 2.41 3n0qA1 PHE 159 HD2 -1.87 -0.02 -0.05 -0.04 7.28 5.31 3n0qA1 PHE 159 HE2 -1.04 0.03 -0.15 -0.04 7.38 6.18 3n0qA1 PHE 159 HZ -0.35 0.04 -0.17 -0.04 7.32 6.80 3n0qA1 ALA 160 H -0.73 0.56 -0.10 -0.55 8.40 7.58 3n0qA1 ALA 160 HA -0.95 -0.01 0.21 -0.75 4.34 2.84 3n0qA1 ALA 160 HB3 -0.43 0.01 0.00 -0.04 1.41 0.95 3n0qA1 GLU 161 H -0.26 0.60 -0.20 -0.55 8.60 8.18 3n0qA1 GLU 161 HA -0.17 -0.01 0.34 -0.75 4.29 3.71 3n0qA1 GLU 161 HB2 -0.11 0.10 0.16 -0.04 2.09 2.20 3n0qA1 GLU 161 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 3n0qA1 GLU 161 HG2 -0.11 0.04 0.07 -0.04 2.34 2.30 3n0qA1 GLU 161 HG3 -0.06 -0.05 0.00 -0.04 2.34 2.18 3n0qA1 VAL 162 H -0.25 0.39 -0.24 -0.55 8.24 7.59 3n0qA1 VAL 162 HA -0.15 0.05 0.43 -0.75 4.13 3.71 3n0qA1 VAL 162 HB -0.18 0.08 0.14 -0.04 2.12 2.11 3n0qA1 VAL 162 HG13 -0.40 -0.01 -0.18 -0.04 0.97 0.34 3n0qA1 VAL 162 HG23 -0.15 0.01 -0.01 -0.04 0.95 0.76 3n0qA1 ALA 163 H -0.49 0.55 -0.02 -0.55 8.40 7.89 3n0qA1 ALA 163 HA -0.25 0.10 0.34 -0.75 4.34 3.77 3n0qA1 ALA 163 HB3 -0.63 -0.00 -0.04 -0.04 1.41 0.69 3n0qA1 ARG 164 H -0.29 0.61 -0.11 -0.55 8.46 8.12 3n0qA1 ARG 164 HA -0.20 0.00 0.21 -0.75 4.34 3.60 3n0qA1 ARG 164 HB2 -0.22 0.00 0.12 -0.04 1.90 1.77 3n0qA1 ARG 164 HB3 -0.14 0.08 0.04 -0.04 1.80 1.75 3n0qA1 ARG 164 HG2 -0.11 0.00 -0.06 -0.04 1.67 1.46 3n0qA1 ARG 164 HG3 -0.14 0.00 0.02 -0.04 1.67 1.51 3n0qA1 ARG 164 HD2 -0.09 0.04 -0.04 -0.04 3.22 3.09 3n0qA1 ARG 164 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.09 3n0qA1 PRO 165 HA -0.11 0.04 0.40 -0.51 4.44 4.27 3n0qA1 PRO 165 HB2 -0.22 0.06 -0.03 -0.04 2.28 2.06 3n0qA1 PRO 165 HB3 -0.14 0.03 0.07 -0.04 2.02 1.93 3n0qA1 PRO 165 HG2 -0.09 0.09 0.05 -0.04 2.03 2.05 3n0qA1 PRO 165 HG3 -0.10 -0.02 0.04 -0.04 2.03 1.91 3n0qA1 PRO 165 HD2 -0.03 0.39 -0.27 -0.04 3.68 3.73 3n0qA1 PRO 165 HD3 -0.11 0.08 0.00 -0.04 3.65 3.58 3n0qA1 TYR 166 H 0.17 0.26 -0.25 -0.55 8.29 7.93 3n0qA1 TYR 166 HA -0.09 0.18 0.53 -0.75 4.56 4.42 3n0qA1 TYR 166 HB2 -0.17 0.08 0.10 -0.04 3.06 3.03 3n0qA1 TYR 166 HB3 -0.11 -0.01 -0.05 -0.04 2.98 2.77 3n0qA1 TYR 166 HD2 -0.12 0.09 -0.05 -0.04 7.15 7.03 3n0qA1 TYR 166 HE2 -0.14 0.01 -0.25 -0.04 6.85 6.43 3n0qA1 LEU 167 H -0.07 0.43 -0.11 -0.55 8.37 8.08 3n0qA1 LEU 167 HA -0.28 0.07 0.31 -0.75 4.35 3.69 3n0qA1 LEU 167 HB2 -0.18 -0.02 -0.00 -0.04 1.64 1.40 3n0qA1 LEU 167 HB3 -0.22 0.00 -0.05 -0.04 1.64 1.34 3n0qA1 LEU 167 HG -0.25 0.09 -0.07 -0.04 1.64 1.37 3n0qA1 LEU 167 HD13 -0.24 -0.02 -0.24 -0.04 0.93 0.38 3n0qA1 LEU 167 HD23 -0.62 0.00 -0.12 -0.04 0.89 0.11 3n0qA1 GLU 168 H -0.09 0.55 -0.14 -0.55 8.60 8.37 3n0qA1 GLU 168 HA -0.06 -0.09 0.36 -0.75 4.29 3.75 3n0qA1 GLU 168 HB2 -0.09 0.15 0.11 -0.04 2.09 2.22 3n0qA1 GLU 168 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.90 3n0qA1 GLU 168 HG2 -0.06 -0.11 0.04 -0.04 2.34 2.16 3n0qA1 GLU 168 HG3 -0.09 0.13 0.06 -0.04 2.34 2.40 3n0qA1 VAL 169 H -0.10 0.37 -0.42 -0.55 8.24 7.53 3n0qA1 VAL 169 HA -0.16 0.02 0.39 -0.75 4.13 3.63 3n0qA1 VAL 169 HB -0.26 0.20 0.06 -0.04 2.12 2.08 3n0qA1 VAL 169 HG13 -0.44 -0.02 -0.15 -0.04 0.97 0.32 3n0qA1 VAL 169 HG23 -0.14 0.05 0.03 -0.04 0.95 0.84 3n0qA1 HIS 170 H -0.04 0.46 -0.41 -0.55 8.41 7.87 3n0qA1 HIS 170 HA 0.03 0.25 0.48 -0.75 4.63 4.63 3n0qA1 HIS 170 HB2 -0.10 0.06 0.02 -0.04 3.26 3.21 3n0qA1 HIS 170 HB3 0.09 -0.05 0.01 -0.04 3.20 3.21 3n0qA1 HIS 170 HD2 -0.20 0.15 0.01 -0.04 6.97 6.89 3n0qA1 HIS 170 HE1 0.04 0.06 -0.45 -0.04 7.75 7.35 3n0qA1 ASP 171 H -0.01 0.36 -0.23 -0.55 8.40 7.97 3n0qA1 ASP 171 HA 0.01 -0.02 0.28 -0.75 4.63 4.14 3n0qA1 ASP 171 HB2 0.03 0.10 -0.12 -0.04 2.71 2.68 3n0qA1 ASP 171 HB3 0.08 0.08 -0.28 -0.04 2.70 2.54 3n0qA1 LEU 172 H 0.02 0.19 -0.11 -0.55 8.37 7.92 3n0qA1 LEU 172 HA 0.07 0.17 -0.03 -0.75 4.35 3.80 3n0qA1 LEU 172 HB2 0.03 0.20 0.10 -0.04 1.64 1.93 3n0qA1 LEU 172 HB3 0.07 -0.06 0.02 -0.04 1.64 1.63 3n0qA1 LEU 172 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 3n0qA1 LEU 172 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 3n0qA1 LEU 172 HD23 0.20 0.03 -0.12 -0.04 0.89 0.95 3n0qA1 SER 173 H 0.01 0.05 -0.32 -0.55 8.46 7.64 3n0qA1 SER 173 HA 0.01 0.04 0.44 -0.75 4.49 4.22 3n0qA1 SER 173 HB2 -0.00 0.00 -0.06 -0.04 3.95 3.85 3n0qA1 SER 173 HB3 -0.00 0.08 -0.00 -0.04 3.93 3.96 3n0qA1 ASN 174 H -0.01 0.42 -0.31 -0.55 8.53 8.09 3n0qA1 ASN 174 HA -0.07 0.23 0.89 -0.75 4.76 5.05 3n0qA1 ASN 174 HB2 -0.03 0.11 0.11 -0.04 2.88 3.03 3n0qA1 ASN 174 HB3 -0.19 -0.10 0.22 -0.04 2.79 2.68 3n0qA1 ASN 174 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 3n0qA1 ASN 174 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 3n0qA1 ALA 175 H -0.02 0.34 -0.33 -0.55 8.40 7.84 3n0qA1 ALA 175 HA -0.05 0.11 0.86 -0.75 4.34 4.50 3n0qA1 ALA 175 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 3n0qA1 LYS 176 H 0.01 0.77 0.28 -0.55 8.42 8.93 3n0qA1 LYS 176 HA 0.01 0.13 0.26 -0.75 4.32 3.96 3n0qA1 LYS 176 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 3n0qA1 LYS 176 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 3n0qA1 LYS 176 HG2 0.04 0.07 -0.25 -0.04 1.46 1.28 3n0qA1 LYS 176 HG3 0.05 -0.10 -0.48 -0.04 1.46 0.89 3n0qA1 LYS 176 HD2 0.07 -0.03 -0.06 -0.04 1.69 1.62 3n0qA1 LYS 176 HD3 0.07 0.18 0.02 -0.04 1.68 1.91 3n0qA1 LYS 176 HE2 0.16 0.15 -0.06 -0.04 2.99 3.20 3n0qA1 LYS 176 HE3 0.17 -0.16 -0.12 -0.04 2.99 2.83 3n0qA1 VAL 177 H 0.02 0.19 -0.00 -0.55 8.24 7.91 3n0qA1 VAL 177 HA 0.06 0.17 0.72 -0.75 4.13 4.32 3n0qA1 VAL 177 HB 0.02 0.02 0.11 -0.04 2.12 2.23 3n0qA1 VAL 177 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 3n0qA1 VAL 177 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 3n0qA1 ALA 178 H 0.08 0.58 0.39 -0.55 8.40 8.90 3n0qA1 ALA 178 HA 0.11 0.09 0.53 -0.75 4.34 4.31 3n0qA1 ALA 178 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.32 3n0qA1 HIS 179 H 0.20 0.30 0.09 -0.55 8.41 8.45 3n0qA1 HIS 179 HA -0.00 0.11 0.56 -0.75 4.63 4.55 3n0qA1 HIS 179 HB2 -0.21 0.07 -0.24 -0.04 3.26 2.84 3n0qA1 HIS 179 HB3 -0.33 -0.09 -0.04 -0.04 3.20 2.71 3n0qA1 HIS 179 HD2 -1.21 -0.06 -0.21 -0.04 6.97 5.45 3n0qA1 HIS 179 HE1 -0.09 -0.02 0.04 -0.04 7.75 7.63 3n0qA1 GLU 180 H -0.44 0.23 0.19 -0.55 8.60 8.03 3n0qA1 GLU 180 HA 0.06 0.34 1.02 -0.75 4.29 4.95 3n0qA1 GLU 180 HB2 -0.05 0.01 0.01 -0.04 2.09 2.01 3n0qA1 GLU 180 HB3 -0.11 -0.03 0.08 -0.04 1.99 1.88 3n0qA1 GLU 180 HG2 -0.06 -0.04 -0.26 -0.04 2.34 1.94 3n0qA1 GLU 180 HG3 -0.06 0.07 0.01 -0.04 2.34 2.31 3n0qA1 SER 181 H 0.08 0.74 0.37 -0.55 8.46 9.11 3n0qA1 SER 181 HA -0.00 0.14 0.82 -0.75 4.49 4.69 3n0qA1 SER 181 HB2 0.27 0.02 -0.06 -0.04 3.95 4.14 3n0qA1 SER 181 HB3 0.38 -0.02 0.11 -0.04 3.93 4.36 3n0qA1 SER 182 H 0.02 0.25 0.19 -0.55 8.46 8.37 3n0qA1 SER 182 HA 0.00 0.00 1.03 -0.75 4.49 4.77 3n0qA1 SER 182 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 3n0qA1 SER 182 HB3 0.01 0.00 0.00 -0.04 3.93 3.90 3n0qA1 ILE 183 H 0.04 0.70 0.34 -0.55 8.25 8.78 3n0qA1 ILE 183 HA 0.04 0.17 0.91 -0.75 4.18 4.54 3n0qA1 ILE 183 HB 0.06 0.06 -0.02 -0.04 1.89 1.95 3n0qA1 ILE 183 HG12 0.09 0.08 0.05 -0.04 1.49 1.66 3n0qA1 ILE 183 HG13 0.07 -0.05 -0.06 -0.04 1.21 1.13 3n0qA1 ILE 183 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 3n0qA1 ILE 183 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.83 3n0qA1 VAL 184 H 0.03 0.19 0.15 -0.55 8.24 8.06 3n0qA1 VAL 184 HA 0.03 0.23 1.01 -0.75 4.13 4.65 3n0qA1 VAL 184 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 3n0qA1 VAL 184 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 3n0qA1 VAL 184 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 3n0qA1 GLU 185 H 0.04 0.86 0.37 -0.55 8.60 9.32 3n0qA1 GLU 185 HA 0.01 0.10 0.83 -0.75 4.29 4.48 3n0qA1 GLU 185 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3n0qA1 GLU 185 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 3n0qA1 GLU 185 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.26 3n0qA1 GLU 185 HG3 0.06 0.04 -0.09 -0.04 2.34 2.31 3n0qA1 ARG 186 H -0.04 0.17 0.09 -0.55 8.46 8.13 3n0qA1 ARG 186 HA -0.03 0.22 0.74 -0.75 4.34 4.52 3n0qA1 ARG 186 HB2 -0.09 -0.04 0.23 -0.04 1.90 1.96 3n0qA1 ARG 186 HB3 -0.07 0.05 0.23 -0.04 1.80 1.96 3n0qA1 ARG 186 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.59 3n0qA1 ARG 186 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.55 3n0qA1 ARG 186 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 3n0qA1 ARG 186 HD3 -0.07 -0.01 0.05 -0.04 3.22 3.15 3n0qA1 GLY 187 H -0.00 0.45 -0.50 -0.55 8.43 7.83 3n0qA1 GLY 187 HA2 -0.04 0.14 0.55 -0.51 4.01 4.15 3n0qA1 GLY 187 HA3 -0.03 -0.01 0.11 -0.51 4.01 3.56 3n0qA1 ASN 188 H 0.01 0.20 0.16 -0.55 8.53 8.36 3n0qA1 ASN 188 HA 0.17 0.17 0.49 -0.75 4.76 4.84 3n0qA1 ASN 188 HB2 0.13 0.42 0.37 -0.04 2.88 3.76 3n0qA1 ASN 188 HB3 0.11 -0.23 0.16 -0.04 2.79 2.79 3n0qA1 ASN 188 HD21 0.40 -0.07 0.10 -0.04 7.03 7.43 3n0qA1 ASN 188 HD22 0.22 0.62 0.28 -0.04 7.74 8.82 3n0qA1 TRP 189 H 0.55 0.24 0.16 -0.55 7.97 8.37 3n0qA1 TRP 189 HA 0.14 0.10 0.30 -0.75 4.62 4.40 3n0qA1 TRP 189 HB2 0.31 0.09 0.04 -0.04 3.23 3.63 3n0qA1 TRP 189 HB3 0.17 0.02 0.14 -0.04 3.23 3.52 3n0qA1 TRP 189 HD1 0.33 0.04 0.10 -0.04 7.22 7.65 3n0qA1 TRP 189 HE1 0.23 0.02 0.02 -0.04 10.20 10.43 3n0qA1 TRP 189 HE3 0.85 0.05 -0.14 -0.04 7.59 8.31 3n0qA1 TRP 189 HZ2 0.30 -0.01 -0.00 -0.04 7.44 7.69 3n0qA1 TRP 189 HZ3 0.51 0.01 -0.02 -0.04 7.13 7.58 3n0qA1 TRP 189 HH2 0.40 0.01 -0.02 -0.04 7.19 7.54 3n0qA1 LYS 190 H -0.64 0.12 -0.30 -0.55 8.42 7.04 3n0qA1 LYS 190 HA -0.34 0.10 0.40 -0.75 4.32 3.72 3n0qA1 LYS 190 HB2 -0.22 0.04 -0.02 -0.04 1.87 1.63 3n0qA1 LYS 190 HB3 -0.16 -0.00 -0.01 -0.04 1.79 1.58 3n0qA1 LYS 190 HG2 -1.83 0.03 -0.04 -0.04 1.46 -0.42 3n0qA1 LYS 190 HG3 -2.10 -0.02 0.00 -0.04 1.46 -0.70 3n0qA1 LYS 190 HD2 -1.18 -0.02 -0.04 -0.04 1.69 0.41 3n0qA1 LYS 190 HD3 -1.94 0.02 -0.03 -0.04 1.68 -0.31 3n0qA1 LYS 190 HE2 -0.41 -0.03 -0.12 -0.04 2.99 2.39 3n0qA1 LYS 190 HE3 -0.28 -0.06 -0.03 -0.04 2.99 2.58 3n0qA1 LEU 191 H -0.04 0.27 -0.32 -0.55 8.37 7.73 3n0qA1 LEU 191 HA -0.09 0.02 0.44 -0.75 4.35 3.97 3n0qA1 LEU 191 HB2 -0.09 0.15 0.01 -0.04 1.64 1.67 3n0qA1 LEU 191 HB3 -0.14 0.01 -0.02 -0.04 1.64 1.45 3n0qA1 LEU 191 HG -0.30 -0.08 -0.01 -0.04 1.64 1.21 3n0qA1 LEU 191 HD13 -0.29 0.01 0.00 -0.04 0.93 0.61 3n0qA1 LEU 191 HD23 -0.68 0.00 -0.09 -0.04 0.89 0.08 3n0qA1 VAL 192 H 0.01 0.40 -0.29 -0.55 8.24 7.81 3n0qA1 VAL 192 HA -0.06 0.03 0.42 -0.75 4.13 3.77 3n0qA1 VAL 192 HB 0.03 0.20 0.04 -0.04 2.12 2.36 3n0qA1 VAL 192 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 3n0qA1 VAL 192 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 3n0qA1 TRP 193 H 0.01 0.38 -0.26 -0.55 7.97 7.56 3n0qA1 TRP 193 HA -0.28 0.06 0.44 -0.75 4.62 4.10 3n0qA1 TRP 193 HB2 -0.91 0.06 0.12 -0.04 3.23 2.46 3n0qA1 TRP 193 HB3 -1.74 -0.03 -0.11 -0.04 3.23 1.31 3n0qA1 TRP 193 HD1 0.45 0.02 -0.08 -0.04 7.22 7.57 3n0qA1 TRP 193 HE1 0.55 0.53 -0.01 -0.04 10.20 11.22 3n0qA1 TRP 193 HE3 -0.22 -0.06 -0.07 -0.04 7.59 7.20 3n0qA1 TRP 193 HZ2 0.36 -0.09 -0.58 -0.04 7.44 7.09 3n0qA1 TRP 193 HZ3 0.15 0.02 -0.13 -0.04 7.13 7.13 3n0qA1 TRP 193 HH2 0.38 0.23 -0.48 -0.04 7.19 7.27 3n0qA1 GLU 194 H -0.13 0.69 -0.03 -0.55 8.60 8.58 3n0qA1 GLU 194 HA -0.08 -0.01 0.39 -0.75 4.29 3.83 3n0qA1 GLU 194 HB2 -0.01 0.06 0.10 -0.04 2.09 2.20 3n0qA1 GLU 194 HB3 0.05 -0.06 -0.04 -0.04 1.99 1.91 3n0qA1 GLU 194 HG2 0.15 -0.04 0.00 -0.04 2.34 2.41 3n0qA1 GLU 194 HG3 0.10 0.22 0.04 -0.04 2.34 2.67 3n0qA1 ASN 195 H -0.09 0.54 -0.34 -0.55 8.53 8.09 3n0qA1 ASN 195 HA -0.00 -0.03 0.43 -0.75 4.76 4.40 3n0qA1 ASN 195 HB2 -0.11 0.04 0.07 -0.04 2.88 2.84 3n0qA1 ASN 195 HB3 -0.14 0.14 0.06 -0.04 2.79 2.82 3n0qA1 ASN 195 HD21 -0.16 -0.08 -0.07 -0.04 7.03 6.68 3n0qA1 ASN 195 HD22 -0.12 0.06 -0.18 -0.04 7.74 7.46 3n0qA1 ASN 196 H -0.25 0.44 -0.24 -0.55 8.53 7.92 3n0qA1 ASN 196 HA -0.40 0.03 0.39 -0.75 4.76 4.02 3n0qA1 ASN 196 HB2 -1.35 0.01 0.05 -0.04 2.88 1.55 3n0qA1 ASN 196 HB3 -0.56 0.06 0.09 -0.04 2.79 2.34 3n0qA1 ASN 196 HD21 -2.00 -0.02 -0.04 -0.04 7.03 4.92 3n0qA1 ASN 196 HD22 -1.66 -0.02 -0.00 -0.04 7.74 6.01 3n0qA1 ARG 197 H -0.08 0.42 -0.43 -0.55 8.46 7.81 3n0qA1 ARG 197 HA 0.00 0.00 0.45 -0.75 4.34 4.03 3n0qA1 ARG 197 HB2 -0.03 0.00 -0.11 -0.04 1.90 1.72 3n0qA1 ARG 197 HB3 0.02 0.00 -0.11 -0.04 1.80 1.66 3n0qA1 ARG 197 HG2 0.14 0.00 -0.10 -0.04 1.67 1.67 3n0qA1 ARG 197 HG3 -0.04 0.00 -0.10 -0.04 1.67 1.49 3n0qA1 ARG 197 HD2 0.06 0.06 -0.25 -0.04 3.22 3.06 3n0qA1 ARG 197 HD3 -0.06 -0.04 -0.11 -0.04 3.22 2.97 3n0qA1 GLU 198 H 0.03 0.52 -0.50 -0.55 8.60 8.11 3n0qA1 GLU 198 HA 0.05 0.08 0.56 -0.75 4.29 4.22 3n0qA1 GLU 198 HB2 0.11 -0.23 0.22 -0.04 2.09 2.15 3n0qA1 GLU 198 HB3 0.05 -0.04 0.12 -0.04 1.99 2.09 3n0qA1 GLU 198 HG2 0.13 -0.04 -0.04 -0.04 2.34 2.35 3n0qA1 GLU 198 HG3 0.12 0.28 0.01 -0.04 2.34 2.71 3n0qA1 CYS 199 H 0.04 0.21 0.16 -0.55 8.50 8.35 3n0qA1 CYS 199 HA -0.27 0.21 0.76 -0.75 4.58 4.54 3n0qA1 CYS 199 HB2 0.10 0.03 -0.04 -0.04 2.97 3.02 3n0qA1 CYS 199 HB3 0.04 0.05 0.10 -0.04 2.97 3.12 3n0qA1 TYR 200 H 0.13 0.17 0.08 -0.55 8.29 8.11 3n0qA1 TYR 200 HA -0.02 0.09 0.60 -0.75 4.56 4.47 3n0qA1 TYR 200 HB2 0.02 0.10 0.11 -0.04 3.06 3.25 3n0qA1 TYR 200 HB3 0.05 0.04 0.01 -0.04 2.98 3.04 3n0qA1 TYR 200 HD2 0.04 0.02 0.05 -0.04 7.15 7.22 3n0qA1 TYR 200 HE2 0.03 0.04 0.02 -0.04 6.85 6.89 3n0qA1 HIS 201 H -0.15 0.15 -0.32 -0.55 8.41 7.55 3n0qA1 HIS 201 HA -0.14 0.16 0.57 -0.75 4.63 4.46 3n0qA1 HIS 201 HB2 -0.13 0.02 0.04 -0.04 3.26 3.16 3n0qA1 HIS 201 HB3 -0.07 0.01 -0.03 -0.04 3.20 3.07 3n0qA1 HIS 201 HD2 -0.35 -0.06 -0.32 -0.04 6.97 6.18 3n0qA1 HIS 201 HE1 -0.00 0.54 0.11 -0.04 7.75 8.36 3n0qA1 CYS 202 H -0.18 0.40 -0.53 -0.55 8.50 7.64 3n0qA1 CYS 202 HA -0.08 0.04 0.27 -0.75 4.58 4.06 3n0qA1 CYS 202 HB2 -0.01 0.17 0.17 -0.04 2.97 3.26 3n0qA1 CYS 202 HB3 0.06 0.02 -0.03 -0.04 2.97 2.99 3n0qA1 GLY 203 H -0.02 0.20 -0.08 -0.55 8.43 7.98 3n0qA1 GLY 203 HA2 -0.00 0.07 0.31 -0.51 4.01 3.88 3n0qA1 GLY 203 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 3n0qA1 GLY 204 H -0.06 0.11 -0.45 -0.55 8.43 7.49 3n0qA1 GLY 204 HA2 -0.05 0.10 0.43 -0.51 4.01 3.99 3n0qA1 GLY 204 HA3 -0.06 -0.00 0.22 -0.51 4.01 3.65 3n0qA1 ASN 205 H -0.11 0.27 -0.24 -0.55 8.53 7.89 3n0qA1 ASN 205 HA -0.11 0.21 1.02 -0.75 4.76 5.13 3n0qA1 ASN 205 HB2 -0.29 0.16 -0.02 -0.04 2.88 2.68 3n0qA1 ASN 205 HB3 -0.32 -0.07 -0.01 -0.04 2.79 2.34 3n0qA1 ASN 205 HD21 -0.08 -0.04 -0.09 -0.04 7.03 6.78 3n0qA1 ASN 205 HD22 -0.05 0.32 0.01 -0.04 7.74 7.98 3n0qA1 HIS 206 H -0.06 0.50 0.08 -0.55 8.41 8.38 3n0qA1 HIS 206 HA -0.05 0.23 1.01 -0.75 4.63 5.07 3n0qA1 HIS 206 HB2 -0.06 0.07 0.18 -0.04 3.26 3.41 3n0qA1 HIS 206 HB3 -0.14 -0.20 0.12 -0.04 3.20 2.93 3n0qA1 HIS 206 HD2 -0.08 -0.03 -0.07 -0.04 6.97 6.75 3n0qA1 HIS 206 HE1 -0.00 -0.01 -0.13 -0.04 7.75 7.56 3n0qA1 PRO 207 HA 0.01 0.12 0.34 -0.51 4.44 4.41 3n0qA1 PRO 207 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 3n0qA1 PRO 207 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 3n0qA1 PRO 207 HG2 0.00 0.04 0.00 -0.04 2.03 2.04 3n0qA1 PRO 207 HG3 -0.00 0.09 -0.03 -0.04 2.03 2.05 3n0qA1 PRO 207 HD2 0.02 0.16 0.01 -0.04 3.68 3.83 3n0qA1 PRO 207 HD3 -0.00 0.14 -0.41 -0.04 3.65 3.34 3n0qA1 ALA 208 H -0.01 0.11 -0.15 -0.55 8.40 7.81 3n0qA1 ALA 208 HA -0.00 0.14 0.28 -0.75 4.34 4.00 3n0qA1 ALA 208 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 3n0qA1 LEU 209 H -0.14 0.05 -0.15 -0.55 8.37 7.59 3n0qA1 LEU 209 HA -0.20 0.06 0.43 -0.75 4.35 3.88 3n0qA1 LEU 209 HB2 -0.64 -0.04 0.05 -0.04 1.64 0.97 3n0qA1 LEU 209 HB3 -0.30 0.07 0.06 -0.04 1.64 1.43 3n0qA1 LEU 209 HG -0.22 0.00 -0.14 -0.04 1.64 1.24 3n0qA1 LEU 209 HD13 -1.04 -0.00 -0.03 -0.04 0.93 -0.18 3n0qA1 LEU 209 HD23 -0.89 0.01 -0.07 -0.04 0.89 -0.10 3n0qA1 CYS 210 H 0.01 0.52 -0.21 -0.55 8.50 8.26 3n0qA1 CYS 210 HA 0.08 0.13 0.37 -0.75 4.58 4.41 3n0qA1 CYS 210 HB2 0.03 0.13 0.03 -0.04 2.97 3.12 3n0qA1 CYS 210 HB3 0.03 -0.06 0.03 -0.04 2.97 2.93 3n0qA1 ARG 211 H 0.03 0.28 -0.56 -0.55 8.46 7.65 3n0qA1 ARG 211 HA 0.04 0.03 0.56 -0.75 4.34 4.21 3n0qA1 ARG 211 HB2 0.05 0.16 0.08 -0.04 1.90 2.15 3n0qA1 ARG 211 HB3 0.04 -0.04 0.05 -0.04 1.80 1.81 3n0qA1 ARG 211 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 3n0qA1 ARG 211 HG3 0.02 0.17 0.10 -0.04 1.67 1.92 3n0qA1 ARG 211 HD2 0.03 0.00 -0.03 -0.04 3.22 3.17 3n0qA1 ARG 211 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 3n0qA1 THR 212 H 0.11 0.43 -0.09 -0.55 8.28 8.18 3n0qA1 THR 212 HA 0.09 0.21 0.99 -0.75 4.39 4.93 3n0qA1 THR 212 HB 0.18 -0.08 -0.04 -0.04 4.32 4.34 3n0qA1 THR 212 HG23 0.11 0.03 -0.04 -0.04 1.22 1.28 3n0qA1 PHE 213 H 0.23 0.45 0.17 -0.55 8.34 8.63 3n0qA1 PHE 213 HA 0.16 0.15 0.64 -0.75 4.62 4.81 3n0qA1 PHE 213 HB2 0.05 -0.04 -0.00 -0.04 3.15 3.11 3n0qA1 PHE 213 HB3 -0.04 -0.06 -0.05 -0.04 3.06 2.87 3n0qA1 PHE 213 HD2 0.18 -0.07 -0.15 -0.04 7.28 7.20 3n0qA1 PHE 213 HE2 0.20 -0.03 -0.08 -0.04 7.38 7.43 3n0qA1 PHE 213 HZ 0.17 0.00 -0.10 -0.04 7.32 7.36 3n0qA1 PRO 214 HA -0.10 0.08 0.49 -0.51 4.44 4.40 3n0qA1 PRO 214 HB2 -0.18 -0.17 0.03 -0.04 2.28 1.92 3n0qA1 PRO 214 HB3 -0.12 0.03 0.05 -0.04 2.02 1.94 3n0qA1 PRO 214 HG2 -0.33 0.02 0.12 -0.04 2.03 1.80 3n0qA1 PRO 214 HG3 -0.16 0.15 -0.02 -0.04 2.03 1.97 3n0qA1 PRO 214 HD2 -0.53 0.12 0.27 -0.04 3.68 3.50 3n0qA1 PRO 214 HD3 -0.10 0.13 0.29 -0.04 3.65 3.93 3n0qA1 ASP 215 H -0.06 0.16 0.15 -0.55 8.40 8.11 3n0qA1 ASP 215 HA -0.03 0.24 0.81 -0.75 4.63 4.90 3n0qA1 ASP 215 HB2 0.02 0.06 0.21 -0.04 2.71 2.95 3n0qA1 ASP 215 HB3 0.04 0.05 0.06 -0.04 2.70 2.80 3n0qA1 ASP 216 H -0.09 0.02 -0.28 -0.55 8.40 7.50 3n0qA1 ASP 216 HA -0.04 0.11 0.55 -0.75 4.63 4.50 3n0qA1 ASP 216 HB2 -0.07 0.06 0.07 -0.04 2.71 2.73 3n0qA1 ASP 216 HB3 -0.10 0.08 0.03 -0.04 2.70 2.67 3n0qA1 PRO 217 HA 0.01 0.08 0.42 -0.51 4.44 4.44 3n0qA1 PRO 217 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 3n0qA1 PRO 217 HB3 -0.02 0.13 0.19 -0.04 2.02 2.28 3n0qA1 PRO 217 HG2 -0.03 -0.00 0.02 -0.04 2.03 1.98 3n0qA1 PRO 217 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 3n0qA1 PRO 217 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 3n0qA1 PRO 217 HD3 -0.02 0.23 0.32 -0.04 3.65 4.13 3n0qA1 SER 218 H -0.03 0.06 -0.27 -0.55 8.46 7.68 3n0qA1 SER 218 HA -0.02 0.00 0.42 -0.75 4.49 4.13 3n0qA1 SER 218 HB2 -0.05 0.00 0.03 -0.04 3.95 3.89 3n0qA1 SER 218 HB3 -0.04 0.00 0.04 -0.04 3.93 3.88 3n0qA1 VAL 219 H -0.02 0.16 -0.41 -0.55 8.24 7.42 3n0qA1 VAL 219 HA 0.06 0.13 0.48 -0.75 4.13 4.04 3n0qA1 VAL 219 HB -0.12 0.08 0.10 -0.04 2.12 2.14 3n0qA1 VAL 219 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 3n0qA1 VAL 219 HG23 -0.10 -0.04 -0.02 -0.04 0.95 0.74 3n0qA1 THR 220 H 0.05 0.16 -0.04 -0.55 8.28 7.90 3n0qA1 THR 220 HA 0.22 0.15 0.45 -0.75 4.39 4.45 3n0qA1 THR 220 HB 0.14 -0.01 -0.20 -0.04 4.32 4.21 3n0qA1 THR 220 HG23 0.37 0.02 -0.09 -0.04 1.22 1.48 3n0qA1 GLY 221 H 0.07 0.24 -0.19 -0.55 8.43 8.00 3n0qA1 GLY 221 HA2 0.10 0.01 0.18 -0.51 4.01 3.79 3n0qA1 GLY 221 HA3 0.05 -0.06 0.29 -0.51 4.01 3.78 3n0qA1 ILE 222 H 0.07 0.00 -0.09 -0.55 8.25 7.68 3n0qA1 ILE 222 HA 0.12 0.24 0.76 -0.75 4.18 4.55 3n0qA1 ILE 222 HB 0.10 -0.03 -0.01 -0.04 1.89 1.91 3n0qA1 ILE 222 HG12 0.19 -0.13 -0.26 -0.04 1.49 1.25 3n0qA1 ILE 222 HG13 0.22 -0.00 -0.08 -0.04 1.21 1.31 3n0qA1 ILE 222 HG23 0.15 0.01 -0.14 -0.04 0.93 0.91 3n0qA1 ILE 222 HD13 0.39 0.09 -0.15 -0.04 0.88 1.17 3n0qA1 GLU 223 H -0.10 0.30 0.04 -0.55 8.60 8.29 3n0qA1 GLU 223 HA -0.02 0.13 0.87 -0.75 4.29 4.52 3n0qA1 GLU 223 HB2 -0.09 0.10 0.00 -0.04 2.09 2.05 3n0qA1 GLU 223 HB3 -0.05 -0.10 0.04 -0.04 1.99 1.85 3n0qA1 GLU 223 HG2 -0.02 0.03 -0.34 -0.04 2.34 1.97 3n0qA1 GLU 223 HG3 -0.04 0.12 -0.23 -0.04 2.34 2.16 3n0qA1 GLY 224 H -0.03 0.11 0.15 -0.55 8.43 8.12 3n0qA1 GLY 224 HA2 -0.03 0.15 0.45 -0.51 4.01 4.08 3n0qA1 GLY 224 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 3n0qA1 GLY 225 H -0.05 -0.09 -0.29 -0.55 8.43 7.46 3n0qA1 GLY 225 HA2 -0.03 0.00 0.13 -0.51 4.01 3.60 3n0qA1 GLY 225 HA3 -0.04 0.01 0.26 -0.51 4.01 3.74 3n0qA1 GLU 226 H -0.02 0.03 0.11 -0.55 8.60 8.17 3n0qA1 GLU 226 HA -0.01 0.11 0.64 -0.75 4.29 4.27 3n0qA1 GLU 226 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.17 3n0qA1 GLU 226 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 3n0qA1 GLU 226 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 3n0qA1 GLU 226 HG3 0.00 0.02 0.08 -0.04 2.34 2.41 3n0qA1 THR 227 H -0.00 0.09 0.09 -0.55 8.28 7.91 3n0qA1 THR 227 HA -0.06 0.13 0.31 -0.75 4.39 4.02 3n0qA1 THR 227 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 3n0qA1 THR 227 HG23 -0.08 0.04 -0.08 -0.04 1.22 1.07 3n0qA1 PRO 228 HA -0.05 0.08 0.51 -0.51 4.44 4.47 3n0qA1 PRO 228 HB2 -0.08 -0.14 0.03 -0.04 2.28 2.04 3n0qA1 PRO 228 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 3n0qA1 PRO 228 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 3n0qA1 PRO 228 HG3 -0.06 0.04 0.08 -0.04 2.03 2.06 3n0qA1 PRO 228 HD2 -0.08 0.12 0.18 -0.04 3.68 3.86 3n0qA1 PRO 228 HD3 -0.07 0.28 0.17 -0.04 3.65 4.00 3n0qA1 SER 229 H -0.04 0.16 0.17 -0.55 8.46 8.20 3n0qA1 SER 229 HA -0.05 0.12 0.23 -0.75 4.49 4.04 3n0qA1 SER 229 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 3n0qA1 SER 229 HB3 -0.02 0.07 0.12 -0.04 3.93 4.05 3n0qA1 ASN 230 H -0.06 0.06 -0.17 -0.55 8.53 7.81 3n0qA1 ASN 230 HA -0.04 0.11 0.50 -0.75 4.76 4.58 3n0qA1 ASN 230 HB2 -0.05 0.09 0.05 -0.04 2.88 2.93 3n0qA1 ASN 230 HB3 -0.04 -0.02 0.08 -0.04 2.79 2.76 3n0qA1 ASN 230 HD21 -0.08 0.00 -0.10 -0.04 7.03 6.81 3n0qA1 ASN 230 HD22 -0.07 0.07 -0.12 -0.04 7.74 7.59 3n0qA1 LEU 231 H -0.14 0.09 -0.24 -0.55 8.37 7.53 3n0qA1 LEU 231 HA -0.24 0.15 0.46 -0.75 4.35 3.96 3n0qA1 LEU 231 HB2 -0.23 0.05 0.08 -0.04 1.64 1.50 3n0qA1 LEU 231 HB3 -0.63 0.03 -0.11 -0.04 1.64 0.89 3n0qA1 LEU 231 HG -0.13 0.13 -0.07 -0.04 1.64 1.52 3n0qA1 LEU 231 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 3n0qA1 LEU 231 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 3n0qA1 GLN 232 H -0.20 0.39 -0.18 -0.55 8.47 7.93 3n0qA1 GLN 232 HA -0.26 0.03 0.37 -0.75 4.36 3.74 3n0qA1 GLN 232 HB2 -0.06 0.04 -0.00 -0.04 2.15 2.09 3n0qA1 GLN 232 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 3n0qA1 GLN 232 HG2 0.03 0.00 -0.03 -0.04 2.40 2.36 3n0qA1 GLN 232 HG3 0.04 -0.01 -0.15 -0.04 2.39 2.23 3n0qA1 GLN 232 HE21 0.27 0.00 0.03 -0.04 6.97 7.24 3n0qA1 GLN 232 HE22 0.15 -0.03 0.03 -0.04 7.69 7.80 3n0qA1 ALA 233 H -0.06 0.57 -0.13 -0.55 8.40 8.23 3n0qA1 ALA 233 HA 0.01 0.00 0.46 -0.75 4.34 4.06 3n0qA1 ALA 233 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 3n0qA1 HIS 234 H 0.03 0.40 -0.25 -0.55 8.41 8.04 3n0qA1 HIS 234 HA 0.05 0.03 0.58 -0.75 4.63 4.53 3n0qA1 HIS 234 HB2 -0.02 0.01 0.18 -0.04 3.26 3.39 3n0qA1 HIS 234 HB3 -0.04 0.15 0.25 -0.04 3.20 3.51 3n0qA1 HIS 234 HD2 0.25 0.36 -0.16 -0.04 6.97 7.38 3n0qA1 HIS 234 HE1 0.19 0.16 -0.16 -0.04 7.75 7.90 3n0qA1 PHE 235 H 0.03 0.52 -0.04 -0.55 8.34 8.30 3n0qA1 PHE 235 HA 0.04 0.06 0.36 -0.75 4.62 4.33 3n0qA1 PHE 235 HB2 0.06 0.12 0.19 -0.04 3.15 3.49 3n0qA1 PHE 235 HB3 0.06 -0.14 -0.01 -0.04 3.06 2.94 3n0qA1 PHE 235 HD2 0.14 0.03 0.01 -0.04 7.28 7.42 3n0qA1 PHE 235 HE2 0.16 0.01 0.00 -0.04 7.38 7.51 3n0qA1 PHE 235 HZ 0.20 0.02 0.01 -0.04 7.32 7.50 3n0qA1 ASP 236 H 0.14 0.60 -0.16 -0.55 8.40 8.43 3n0qA1 ASP 236 HA 0.08 -0.03 0.35 -0.75 4.63 4.27 3n0qA1 ASP 236 HB2 0.05 0.08 0.15 -0.04 2.71 2.95 3n0qA1 ASP 236 HB3 0.04 -0.03 0.01 -0.04 2.70 2.67 3n0qA1 ARG 237 H 0.03 0.63 -0.09 -0.55 8.46 8.47 3n0qA1 ARG 237 HA 0.03 -0.02 0.47 -0.75 4.34 4.06 3n0qA1 ARG 237 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 3n0qA1 ARG 237 HB3 -0.05 0.10 0.18 -0.04 1.80 1.99 3n0qA1 ARG 237 HG2 -0.10 0.02 -0.20 -0.04 1.67 1.35 3n0qA1 ARG 237 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.49 3n0qA1 ARG 237 HD2 -0.13 -0.05 -0.01 -0.04 3.22 2.98 3n0qA1 ARG 237 HD3 -0.11 0.04 -0.02 -0.04 3.22 3.09 3n0qA1 CYS 238 H -0.02 0.61 -0.19 -0.55 8.50 8.36 3n0qA1 CYS 238 HA 0.17 0.02 0.40 -0.75 4.58 4.43 3n0qA1 CYS 238 HB2 -0.02 0.05 0.13 -0.04 2.97 3.09 3n0qA1 CYS 238 HB3 -0.03 -0.01 -0.07 -0.04 2.97 2.82 3n0qA1 GLU 239 H 0.03 0.73 0.05 -0.55 8.60 8.87 3n0qA1 GLU 239 HA -0.04 0.02 0.58 -0.75 4.29 4.10 3n0qA1 GLU 239 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 3n0qA1 GLU 239 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.94 3n0qA1 GLU 239 HG2 -0.09 -0.00 0.09 -0.04 2.34 2.30 3n0qA1 GLU 239 HG3 -0.01 0.22 0.13 -0.04 2.34 2.64 3n0qA1 GLN 240 H 0.04 0.70 -0.13 -0.55 8.47 8.52 3n0qA1 GLN 240 HA 0.02 -0.02 0.50 -0.75 4.36 4.10 3n0qA1 GLN 240 HB2 0.03 -0.02 0.14 -0.04 2.15 2.26 3n0qA1 GLN 240 HB3 0.05 0.16 0.13 -0.04 2.02 2.32 3n0qA1 GLN 240 HG2 0.04 0.02 -0.11 -0.04 2.40 2.31 3n0qA1 GLN 240 HG3 0.02 -0.06 0.09 -0.04 2.39 2.40 3n0qA1 GLN 240 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 3n0qA1 GLN 240 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3n0qA1 ALA 241 H 0.06 0.29 -0.57 -0.55 8.40 7.63 3n0qA1 ALA 241 HA 0.04 0.07 0.61 -0.75 4.34 4.31 3n0qA1 ALA 241 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 3n0qA1 GLY 242 H -0.02 0.33 -0.50 -0.55 8.43 7.70 3n0qA1 GLY 242 HA2 -0.05 0.02 0.17 -0.51 4.01 3.64 3n0qA1 GLY 242 HA3 -0.05 0.07 0.22 -0.51 4.01 3.74 3n0qA1 PRO 244 HA -0.30 -0.18 0.27 -0.51 4.44 3.71 3n0qA1 PRO 244 HB2 -0.93 -0.03 -0.11 -0.04 2.28 1.16 3n0qA1 PRO 244 HB3 -0.77 -0.06 -0.05 -0.04 2.02 1.10 3n0qA1 PRO 244 HG2 -0.29 0.01 -0.18 -0.04 2.03 1.53 3n0qA1 PRO 244 HG3 -0.25 -0.05 -0.12 -0.04 2.03 1.57 3n0qA1 PRO 244 HD2 -0.20 0.08 0.45 -0.04 3.68 3.98 3n0qA1 PRO 244 HD3 -0.16 0.14 -0.66 -0.04 3.65 2.93 3n0qA1 SER 245 H -0.24 -0.11 0.17 -0.55 8.46 7.73 3n0qA1 SER 245 HA 0.09 0.18 0.88 -0.75 4.49 4.89 3n0qA1 SER 245 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 3n0qA1 SER 245 HB3 0.15 0.06 0.06 -0.04 3.93 4.15 3n0qA1 GLY 246 H -0.17 -0.08 0.16 -0.55 8.43 7.79 3n0qA1 GLY 246 HA2 -1.06 -0.01 0.42 -0.51 4.01 2.85 3n0qA1 GLY 246 HA3 -0.17 0.03 0.34 -0.51 4.01 3.69 3n0qA1 PHE 247 H -0.17 0.01 0.22 -0.55 8.34 7.84 3n0qA1 PHE 247 HA -0.08 0.26 0.62 -0.75 4.62 4.67 3n0qA1 PHE 247 HB2 0.16 -0.01 0.18 -0.04 3.15 3.44 3n0qA1 PHE 247 HB3 0.07 -0.08 0.17 -0.04 3.06 3.18 3n0qA1 PHE 247 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 3n0qA1 PHE 247 HE2 0.01 0.06 -0.05 -0.04 7.38 7.35 3n0qA1 PHE 247 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3n0qA1 HIS 248 H -0.52 0.71 0.38 -0.55 8.41 8.43 3n0qA1 HIS 248 HA -0.15 0.07 0.51 -0.75 4.63 4.31 3n0qA1 HIS 248 HB2 -0.08 0.08 -0.03 -0.04 3.26 3.19 3n0qA1 HIS 248 HB3 -0.27 -0.05 0.14 -0.04 3.20 2.99 3n0qA1 HIS 248 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 3n0qA1 HIS 248 HE1 -0.10 -0.15 -0.16 -0.04 7.75 7.29 3n0qA1 LEU 249 H -0.44 0.21 0.08 -0.55 8.37 7.67 3n0qA1 LEU 249 HA -0.45 0.24 1.03 -0.75 4.35 4.41 3n0qA1 LEU 249 HB2 -0.14 0.01 0.01 -0.04 1.64 1.48 3n0qA1 LEU 249 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.62 3n0qA1 LEU 249 HG -0.12 0.18 -0.22 -0.04 1.64 1.43 3n0qA1 LEU 249 HD13 -0.05 0.04 -0.08 -0.04 0.93 0.81 3n0qA1 LEU 249 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 3n0qA1 SER 250 H -0.65 0.67 0.24 -0.55 8.46 8.17 3n0qA1 SER 250 HA -0.32 0.08 0.38 -0.75 4.49 3.87 3n0qA1 SER 250 HB2 -0.55 -0.05 0.10 -0.04 3.95 3.41 3n0qA1 SER 250 HB3 -2.30 0.13 0.10 -0.04 3.93 1.83 3n0qA1 GLY 251 H -0.11 0.12 0.17 -0.55 8.43 8.07 3n0qA1 GLY 251 HA2 -0.06 0.15 0.37 -0.51 4.01 3.95 3n0qA1 GLY 251 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 3n0qA1 ASP 252 H -0.04 -0.02 -0.18 -0.55 8.40 7.62 3n0qA1 ASP 252 HA 0.04 0.23 0.62 -0.75 4.63 4.77 3n0qA1 ASP 252 HB2 0.10 0.08 0.12 -0.04 2.71 2.97 3n0qA1 ASP 252 HB3 0.05 -0.00 0.04 -0.04 2.70 2.75 3n0qA1 GLY 253 H -0.06 0.32 -0.50 -0.55 8.43 7.64 3n0qA1 GLY 253 HA2 0.03 0.11 0.20 -0.51 4.01 3.85 3n0qA1 GLY 253 HA3 0.20 0.13 0.35 -0.51 4.01 4.19 3n0qA1 GLN 254 H -0.02 -0.06 -0.33 -0.55 8.47 7.52 3n0qA1 GLN 254 HA -0.78 0.12 0.36 -0.75 4.36 3.30 3n0qA1 GLN 254 HB2 0.21 0.04 0.03 -0.04 2.15 2.38 3n0qA1 GLN 254 HB3 -0.02 -0.10 0.04 -0.04 2.02 1.90 3n0qA1 GLN 254 HG2 -0.75 -0.09 -0.10 -0.04 2.40 1.43 3n0qA1 GLN 254 HG3 -0.53 0.10 0.13 -0.04 2.39 2.05 3n0qA1 GLN 254 HE21 0.21 -0.12 0.08 -0.04 6.97 7.10 3n0qA1 GLN 254 HE22 -0.09 0.55 0.18 -0.04 7.69 8.29 3n0qA1 PHE 255 H -0.55 -0.00 -0.05 -0.55 8.34 7.19 3n0qA1 PHE 255 HA -0.54 0.32 0.89 -0.75 4.62 4.53 3n0qA1 PHE 255 HB2 -0.26 0.20 0.18 -0.04 3.15 3.22 3n0qA1 PHE 255 HB3 -0.48 -0.04 -0.09 -0.04 3.06 2.41 3n0qA1 PHE 255 HD2 -0.20 0.07 -0.21 -0.04 7.28 6.90 3n0qA1 PHE 255 HE2 -0.05 0.00 -0.10 -0.04 7.38 7.20 3n0qA1 PHE 255 HZ 0.02 0.02 -0.18 -0.04 7.32 7.14 3n0qA1 ARG 256 H -0.71 0.54 0.33 -0.55 8.46 8.07 3n0qA1 ARG 256 HA -0.47 0.35 1.01 -0.75 4.34 4.48 3n0qA1 ARG 256 HB2 -0.85 -0.04 -0.19 -0.04 1.90 0.78 3n0qA1 ARG 256 HB3 -1.47 -0.06 0.02 -0.04 1.80 0.25 3n0qA1 ARG 256 HG2 -0.89 0.11 -0.11 -0.04 1.67 0.74 3n0qA1 ARG 256 HG3 -0.39 -0.04 -0.11 -0.04 1.67 1.09 3n0qA1 ARG 256 HD2 -0.38 -0.00 -0.74 -0.04 3.22 2.06 3n0qA1 ARG 256 HD3 -0.45 0.02 -0.33 -0.04 3.22 2.42 3n0qA1 VAL 257 H -0.38 0.48 0.35 -0.55 8.24 8.14 3n0qA1 VAL 257 HA -0.26 0.46 0.94 -0.75 4.13 4.51 3n0qA1 VAL 257 HB -0.77 0.04 0.03 -0.04 2.12 1.37 3n0qA1 VAL 257 HG13 -0.27 -0.03 -0.09 -0.04 0.97 0.54 3n0qA1 VAL 257 HG23 -0.87 0.01 -0.02 -0.04 0.95 0.03 3n0qA1 ALA 258 H -0.08 0.56 0.28 -0.55 8.40 8.62 3n0qA1 ALA 258 HA -0.03 0.24 0.22 -0.75 4.34 4.01 3n0qA1 ALA 258 HB3 0.20 0.00 0.07 -0.04 1.41 1.64 3n0qA1 ARG 259 H 0.13 0.58 0.21 -0.55 8.46 8.83 3n0qA1 ARG 259 HA 0.25 0.26 0.75 -0.75 4.34 4.84 3n0qA1 ARG 259 HB2 0.21 0.05 0.12 -0.04 1.90 2.24 3n0qA1 ARG 259 HB3 0.26 -0.07 0.13 -0.04 1.80 2.08 3n0qA1 ARG 259 HG2 0.34 0.07 -0.11 -0.04 1.67 1.93 3n0qA1 ARG 259 HG3 0.24 -0.07 -0.19 -0.04 1.67 1.61 3n0qA1 ARG 259 HD2 0.12 -0.10 -0.05 -0.04 3.22 3.14 3n0qA1 ARG 259 HD3 0.14 0.06 -0.05 -0.04 3.22 3.32 3n0qA1 PRO 261 HA -0.59 -0.09 0.18 -0.51 4.44 3.43 3n0qA1 PRO 261 HB2 -0.20 0.12 -0.06 -0.04 2.28 2.10 3n0qA1 PRO 261 HB3 -0.54 -0.01 0.08 -0.04 2.02 1.51 3n0qA1 PRO 261 HG2 -0.13 -0.09 -0.03 -0.04 2.03 1.75 3n0qA1 PRO 261 HG3 -0.13 -0.01 -0.05 -0.04 2.03 1.80 3n0qA1 PRO 261 HD2 -0.04 -0.07 -0.13 -0.04 3.68 3.39 3n0qA1 PRO 261 HD3 -0.05 0.08 0.38 -0.04 3.65 4.01 3n0qA1 LEU 262 H -0.11 0.08 0.08 -0.55 8.37 7.88 3n0qA1 LEU 262 HA -0.01 0.12 0.84 -0.75 4.35 4.55 3n0qA1 LEU 262 HB2 -0.01 0.12 0.02 -0.04 1.64 1.73 3n0qA1 LEU 262 HB3 0.05 0.16 0.17 -0.04 1.64 1.98 3n0qA1 LEU 262 HG 0.01 -0.19 -0.13 -0.04 1.64 1.28 3n0qA1 LEU 262 HD13 -0.17 0.01 -0.35 -0.04 0.93 0.38 3n0qA1 LEU 262 HD23 0.29 0.03 -0.11 -0.04 0.89 1.06 3n0qA1 LYS 263 H 0.02 0.65 0.20 -0.55 8.42 8.74 3n0qA1 LYS 263 HA -0.03 -0.04 0.38 -0.75 4.32 3.88 3n0qA1 LYS 263 HB2 0.03 0.10 -0.01 -0.04 1.87 1.95 3n0qA1 LYS 263 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.75 3n0qA1 LYS 263 HG2 -0.02 -0.13 -0.10 -0.04 1.46 1.16 3n0qA1 LYS 263 HG3 -0.00 0.00 -0.49 -0.04 1.46 0.94 3n0qA1 LYS 263 HD2 0.04 0.10 -0.55 -0.04 1.69 1.23 3n0qA1 LYS 263 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 3n0qA1 LYS 263 HE2 -0.01 -0.20 -0.09 -0.04 2.99 2.64 3n0qA1 LYS 263 HE3 0.01 0.10 -0.30 -0.04 2.99 2.76 3n0qA1 GLU 264 H -0.01 0.05 0.13 -0.55 8.60 8.21 3n0qA1 GLU 264 HA -0.01 -0.00 0.40 -0.75 4.29 3.93 3n0qA1 GLY 265 H 0.01 0.13 0.17 -0.55 8.43 8.18 3n0qA1 GLY 265 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 3n0qA1 GLY 265 HA3 0.02 0.12 0.43 -0.51 4.01 4.06 3n0qA1 ALA 266 H 0.02 0.54 -0.35 -0.55 8.40 8.06 3n0qA1 ALA 266 HA 0.03 0.05 0.25 -0.75 4.34 3.92 3n0qA1 ALA 266 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 3n0qA1 GLU 267 H 0.02 0.73 0.39 -0.55 8.60 9.20 3n0qA1 GLU 267 HA -0.01 0.07 0.86 -0.75 4.29 4.45 3n0qA1 GLU 267 HB2 0.01 -0.07 0.11 -0.04 2.09 2.09 3n0qA1 GLU 267 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 3n0qA1 GLU 267 HG2 0.06 -0.07 -0.20 -0.04 2.34 2.09 3n0qA1 GLU 267 HG3 0.05 0.19 0.00 -0.04 2.34 2.54 3n0qA1 SER 268 H -0.00 0.44 0.14 -0.55 8.46 8.49 3n0qA1 SER 268 HA -0.21 0.14 0.70 -0.75 4.49 4.37 3n0qA1 SER 268 HB2 -0.03 -0.04 -0.45 -0.04 3.95 3.40 3n0qA1 SER 268 HB3 0.09 0.21 -0.46 -0.04 3.93 3.73 3n0qA1 TYR 269 H 0.07 0.15 0.02 -0.55 8.29 7.98 3n0qA1 TYR 269 HA 0.12 0.14 0.48 -0.75 4.56 4.54 3n0qA1 TYR 269 HB2 0.38 0.01 0.17 -0.04 3.06 3.58 3n0qA1 TYR 269 HB3 0.20 -0.05 0.05 -0.04 2.98 3.14 3n0qA1 TYR 269 HD2 0.19 0.02 -0.07 -0.04 7.15 7.25 3n0qA1 TYR 269 HE2 0.18 0.02 -0.13 -0.04 6.85 6.87 3n0qA1 THR 270 H 0.17 0.51 0.07 -0.55 8.28 8.49 3n0qA1 THR 270 HA 0.15 0.19 0.64 -0.75 4.39 4.62 3n0qA1 THR 270 HB 0.10 0.03 0.03 -0.04 4.32 4.44 3n0qA1 THR 270 HG23 0.17 0.01 -0.40 -0.04 1.22 0.96 3n0qA1 ASP 272 HA 0.04 0.02 0.30 -0.75 4.63 4.24 3n0qA1 ASP 272 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 3n0qA1 ASP 272 HB3 0.04 -0.00 0.11 -0.04 2.70 2.80 3n0qA1 GLY 273 H 0.07 0.28 -1.92 -0.55 8.43 6.32 3n0qA1 GLY 273 HA2 0.07 0.12 0.34 -0.51 4.01 4.03 3n0qA1 GLY 273 HA3 0.05 0.11 0.50 -0.51 4.01 4.16 3n0qA1 LYS 274 H 0.07 0.09 -0.57 -0.55 8.42 7.46 3n0qA1 LYS 274 HA 0.07 0.08 0.53 -0.75 4.32 4.25 3n0qA1 LYS 274 HB2 0.08 0.01 -0.09 -0.04 1.87 1.82 3n0qA1 LYS 274 HB3 0.09 0.00 0.01 -0.04 1.79 1.85 3n0qA1 LYS 274 HG2 0.06 0.02 -0.09 -0.04 1.46 1.42 3n0qA1 LYS 274 HG3 0.06 0.11 -0.13 -0.04 1.46 1.45 3n0qA1 LYS 274 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 3n0qA1 LYS 274 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 3n0qA1 LYS 274 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 3n0qA1 LYS 274 HE3 0.05 0.06 -0.02 -0.04 2.99 3.04 3n0qA1 THR 275 H 0.09 0.11 0.07 -0.55 8.28 8.00 3n0qA1 THR 275 HA 0.06 -0.04 0.23 -0.75 4.39 3.89 3n0qA1 THR 275 HB 0.12 0.03 -0.02 -0.04 4.32 4.40 3n0qA1 THR 275 HG23 -0.11 0.01 0.04 -0.04 1.22 1.12 3n0qA1 ALA 276 H 0.19 0.04 0.08 -0.55 8.40 8.17 3n0qA1 ALA 276 HA 0.11 0.13 0.55 -0.75 4.34 4.39 3n0qA1 ALA 276 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 3n0qA1 VAL 277 H 0.19 0.05 -0.10 -0.55 8.24 7.83 3n0qA1 VAL 277 HA 0.22 0.35 0.97 -0.75 4.13 4.91 3n0qA1 VAL 277 HB 0.22 0.10 -0.05 -0.04 2.12 2.35 3n0qA1 VAL 277 HG13 0.19 -0.06 -0.08 -0.04 0.97 0.97 3n0qA1 VAL 277 HG23 -0.07 -0.03 -0.18 -0.04 0.95 0.63 3n0qA1 ARG 278 H 0.20 0.56 0.26 -0.55 8.46 8.93 3n0qA1 ARG 278 HA 0.23 0.06 0.36 -0.75 4.34 4.23 3n0qA1 ARG 278 HB2 0.12 0.12 0.18 -0.04 1.90 2.28 3n0qA1 ARG 278 HB3 0.08 -0.06 0.06 -0.04 1.80 1.84 3n0qA1 ARG 278 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.63 3n0qA1 ARG 278 HG3 0.08 -0.01 0.04 -0.04 1.67 1.74 3n0qA1 ARG 278 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 3n0qA1 ARG 278 HD3 0.06 0.03 0.02 -0.04 3.22 3.29 3n0qA1 ARG 279 H 0.17 0.03 -0.08 -0.55 8.46 8.02 3n0qA1 ARG 279 HA -0.07 0.15 0.77 -0.75 4.34 4.44 3n0qA1 ARG 279 HB2 0.00 0.00 0.03 -0.04 1.90 1.89 3n0qA1 ARG 279 HB3 0.10 -0.12 0.13 -0.04 1.80 1.86 3n0qA1 ARG 279 HG2 -0.12 -0.07 -0.14 -0.04 1.67 1.30 3n0qA1 ARG 279 HG3 -0.16 0.08 -0.25 -0.04 1.67 1.30 3n0qA1 ARG 279 HD2 -0.19 0.09 0.02 -0.04 3.22 3.10 3n0qA1 ARG 279 HD3 -0.13 -0.03 0.00 -0.04 3.22 3.02 3n0qA1 TRP 280 H 0.00 0.15 0.06 -0.55 7.97 7.63 3n0qA1 TRP 280 HA 0.08 0.10 0.36 -0.75 4.62 4.40 3n0qA1 TRP 280 HB2 0.01 0.03 0.03 -0.04 3.23 3.26 3n0qA1 TRP 280 HB3 0.05 0.40 0.05 -0.04 3.23 3.68 3n0qA1 TRP 280 HD1 0.07 0.05 -0.37 -0.04 7.22 6.92 3n0qA1 TRP 280 HE1 0.06 -0.05 -0.04 -0.04 10.20 10.14 3n0qA1 TRP 280 HE3 -0.01 0.17 -0.12 -0.04 7.59 7.59 3n0qA1 TRP 280 HZ2 0.06 -0.08 -0.04 -0.04 7.44 7.34 3n0qA1 TRP 280 HZ3 -0.02 0.13 -0.45 -0.04 7.13 6.75 3n0qA1 TRP 280 HH2 0.07 -0.19 -0.22 -0.04 7.19 6.81 3n0qA1 LEU 281 H 0.26 0.47 0.21 -0.55 8.37 8.77 3n0qA1 LEU 281 HA 0.29 -0.01 0.73 -0.75 4.35 4.61 3n0qA1 LEU 281 HB2 0.20 -0.22 0.07 -0.04 1.64 1.64 3n0qA1 LEU 281 HB3 0.19 0.01 0.03 -0.04 1.64 1.83 3n0qA1 LEU 281 HG 0.19 0.19 -0.18 -0.04 1.64 1.80 3n0qA1 LEU 281 HD13 0.11 -0.04 -0.25 -0.04 0.93 0.71 3n0qA1 LEU 281 HD23 0.13 -0.07 -0.25 -0.04 0.89 0.66 3n0qA1 GLY 282 H 0.20 0.12 0.06 -0.55 8.43 8.27 3n0qA1 GLY 282 HA2 0.05 -0.07 0.19 -0.51 4.01 3.67 3n0qA1 GLY 282 HA3 0.00 0.24 0.79 -0.51 4.01 4.54 3n0qA1 ARG 283 H -0.09 0.64 0.28 -0.55 8.46 8.74 3n0qA1 ARG 283 HA 0.04 0.17 0.46 -0.75 4.34 4.25 3n0qA1 ARG 283 HB2 -0.03 -0.02 0.14 -0.04 1.90 1.95 3n0qA1 ARG 283 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.70 3n0qA1 ARG 283 HG2 -0.11 0.07 0.14 -0.04 1.67 1.73 3n0qA1 ARG 283 HG3 -0.10 0.01 -0.12 -0.04 1.67 1.42 3n0qA1 ARG 283 HD2 -0.05 -0.03 0.05 -0.04 3.22 3.15 3n0qA1 ARG 283 HD3 -0.06 -0.07 0.02 -0.04 3.22 3.08 3n0qA1 ALA 284 H 0.01 0.18 -0.29 -0.55 8.40 7.75 3n0qA1 ALA 284 HA -0.17 -0.01 0.37 -0.75 4.34 3.78 3n0qA1 ALA 284 HB3 -0.13 0.03 0.08 -0.04 1.41 1.36 3n0qA1 ALA 285 H -0.38 0.10 0.23 -0.55 8.40 7.80 3n0qA1 ALA 285 HA 0.02 0.15 0.54 -0.75 4.34 4.29 3n0qA1 ALA 285 HB3 -0.17 0.02 0.15 -0.04 1.41 1.37 3n0qA1 PHE 286 H -0.43 0.20 -0.12 -0.55 8.34 7.44 3n0qA1 PHE 286 HA 0.33 0.15 0.53 -0.75 4.62 4.87 3n0qA1 PHE 286 HB2 0.12 -0.15 0.01 -0.04 3.15 3.08 3n0qA1 PHE 286 HB3 0.12 0.14 -0.00 -0.04 3.06 3.28 3n0qA1 PHE 286 HD2 0.06 -0.03 -0.42 -0.04 7.28 6.84 3n0qA1 PHE 286 HE2 0.03 0.10 -0.12 -0.04 7.38 7.35 3n0qA1 PHE 286 HZ -0.05 0.02 -0.28 -0.04 7.32 6.98 3n0qA1 ALA 287 H 0.42 0.16 0.11 -0.55 8.40 8.54 3n0qA1 ALA 287 HA -0.57 0.12 0.31 -0.75 4.34 3.44 3n0qA1 ALA 287 HB3 0.25 0.01 0.10 -0.04 1.41 1.72 3n0qA1 ASP 288 H 0.28 0.06 -0.21 -0.55 8.40 7.98 3n0qA1 ASP 288 HA 0.07 0.22 0.84 -0.75 4.63 5.02 3n0qA1 ASP 288 HB2 0.08 0.06 0.12 -0.04 2.71 2.94 3n0qA1 ASP 288 HB3 0.08 0.06 -0.04 -0.04 2.70 2.75 3n0qA1 ALA 289 H 0.06 0.39 -0.31 -0.55 8.40 7.99 3n0qA1 ALA 289 HA 0.43 0.07 0.44 -0.75 4.34 4.53 3n0qA1 ALA 289 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 3n0qA1 GLY 290 H 0.12 0.03 -0.40 -0.55 8.43 7.64 3n0qA1 GLY 290 HA2 0.01 -0.07 0.22 -0.51 4.01 3.65 3n0qA1 GLY 290 HA3 0.08 0.09 0.38 -0.51 4.01 4.06 3n0qA1 SER 291 H 0.16 0.19 0.09 -0.55 8.46 8.35 3n0qA1 SER 291 HA 0.13 0.31 0.83 -0.75 4.49 5.00 3n0qA1 SER 291 HB2 0.17 -0.05 -0.17 -0.04 3.95 3.86 3n0qA1 SER 291 HB3 0.41 -0.01 0.03 -0.04 3.93 4.32 3n0qA1 LEU 292 H 0.18 0.66 0.23 -0.55 8.37 8.90 3n0qA1 LEU 292 HA 0.19 0.11 0.77 -0.75 4.35 4.66 3n0qA1 LEU 292 HB2 0.22 0.09 0.11 -0.04 1.64 2.02 3n0qA1 LEU 292 HB3 0.22 -0.10 0.23 -0.04 1.64 1.95 3n0qA1 LEU 292 HG 0.16 -0.04 -0.41 -0.04 1.64 1.31 3n0qA1 LEU 292 HD13 0.13 0.03 -0.15 -0.04 0.93 0.89 3n0qA1 LEU 292 HD23 -0.15 0.00 -0.17 -0.04 0.89 0.53 3n0qA1 LEU 293 H 0.13 0.79 0.42 -0.55 8.37 9.17 3n0qA1 LEU 293 HA -0.08 0.24 0.87 -0.75 4.35 4.63 3n0qA1 LEU 293 HB2 0.08 -0.01 0.17 -0.04 1.64 1.83 3n0qA1 LEU 293 HB3 0.05 -0.03 0.06 -0.04 1.64 1.67 3n0qA1 LEU 293 HG 0.21 0.15 0.12 -0.04 1.64 2.08 3n0qA1 LEU 293 HD13 0.26 -0.02 -0.04 -0.04 0.93 1.09 3n0qA1 LEU 293 HD23 0.17 -0.04 -0.10 -0.04 0.89 0.87 3n0qA1 LYS 294 H 0.02 0.39 0.27 -0.55 8.42 8.54 3n0qA1 LYS 294 HA -0.08 0.44 0.91 -0.75 4.32 4.83 3n0qA1 LYS 294 HB2 0.07 0.02 -0.11 -0.04 1.87 1.81 3n0qA1 LYS 294 HB3 0.24 -0.06 0.01 -0.04 1.79 1.93 3n0qA1 LYS 294 HG2 0.12 -0.00 -0.47 -0.04 1.46 1.07 3n0qA1 LYS 294 HG3 0.05 -0.00 -0.10 -0.04 1.46 1.36 3n0qA1 LYS 294 HD2 0.06 -0.01 -0.16 -0.04 1.69 1.55 3n0qA1 LYS 294 HD3 0.21 -0.03 -0.19 -0.04 1.68 1.64 3n0qA1 LYS 294 HE2 0.24 -0.00 -0.26 -0.04 2.99 2.92 3n0qA1 LYS 294 HE3 0.30 -0.02 -0.20 -0.04 2.99 3.04 3n0qA1 PHE 295 H -0.30 0.43 0.32 -0.55 8.34 8.23 3n0qA1 PHE 295 HA 0.19 0.34 0.81 -0.75 4.62 5.21 3n0qA1 PHE 295 HB2 0.14 0.02 0.13 -0.04 3.15 3.40 3n0qA1 PHE 295 HB3 0.19 -0.02 0.11 -0.04 3.06 3.30 3n0qA1 PHE 295 HD2 -0.49 0.05 -0.21 -0.04 7.28 6.59 3n0qA1 PHE 295 HE2 -0.41 0.10 -0.28 -0.04 7.38 6.75 3n0qA1 PHE 295 HZ -0.12 -0.00 -0.17 -0.04 7.32 6.99 3n0qA1 HIS 296 H 0.37 0.64 0.20 -0.55 8.41 9.08 3n0qA1 HIS 296 HA -0.17 0.19 0.71 -0.75 4.63 4.61 3n0qA1 HIS 296 HB2 -0.25 0.02 -0.10 -0.04 3.26 2.88 3n0qA1 HIS 296 HB3 0.11 -0.05 0.08 -0.04 3.20 3.29 3n0qA1 HIS 296 HD2 -2.23 -0.08 -0.07 -0.04 6.97 4.55 3n0qA1 HIS 296 HE1 0.22 0.12 -0.07 -0.04 7.75 7.97 3n0qA1 TYR 297 H -0.72 0.67 0.28 -0.55 8.29 7.96 3n0qA1 TYR 297 HA -0.47 -0.02 0.60 -0.75 4.56 3.92 3n0qA1 TYR 297 HB2 -2.18 -0.00 0.11 -0.04 3.06 0.95 3n0qA1 TYR 297 HB3 -1.62 -0.02 0.03 -0.04 2.98 1.33 3n0qA1 TYR 297 HD2 -1.94 -0.03 -0.04 -0.04 7.15 5.09 3n0qA1 TYR 297 HE2 -0.80 0.04 -0.07 -0.04 6.85 5.99 3n0qA1 PRO 298 HA 0.03 -0.01 0.36 -0.51 4.44 4.30 3n0qA1 PRO 298 HB2 -0.42 0.02 0.10 -0.04 2.28 1.94 3n0qA1 PRO 298 HB3 0.12 -0.03 0.04 -0.04 2.02 2.12 3n0qA1 PRO 298 HG2 -0.42 0.08 -0.05 -0.04 2.03 1.60 3n0qA1 PRO 298 HG3 -0.55 -0.01 -0.08 -0.04 2.03 1.35 3n0qA1 PRO 298 HD2 0.15 0.27 0.23 -0.04 3.68 4.29 3n0qA1 PRO 298 HD3 0.17 0.09 0.25 -0.04 3.65 4.12 3n0qA1 THR 299 H 0.46 0.30 0.25 -0.55 8.28 8.74 3n0qA1 THR 299 HA 0.62 0.35 1.20 -0.75 4.39 5.81 3n0qA1 THR 299 HB 0.35 0.08 0.24 -0.04 4.32 4.95 3n0qA1 THR 299 HG23 0.38 0.03 0.02 -0.04 1.22 1.61 3n0qA1 THR 300 H 0.70 0.41 0.24 -0.55 8.28 9.08 3n0qA1 THR 300 HA 0.12 0.28 1.24 -0.75 4.39 5.28 3n0qA1 THR 300 HB 0.26 -0.03 -0.17 -0.04 4.32 4.34 3n0qA1 THR 300 HG23 0.25 -0.03 -0.00 -0.04 1.22 1.40 3n0qA1 TRP 301 H -0.31 0.21 0.22 -0.55 7.97 7.55 3n0qA1 TRP 301 HA 0.14 0.36 0.76 -0.75 4.62 5.13 3n0qA1 TRP 301 HB2 -0.04 0.04 0.16 -0.04 3.23 3.36 3n0qA1 TRP 301 HB3 0.12 -0.03 0.06 -0.04 3.23 3.34 3n0qA1 TRP 301 HD1 -0.73 0.04 -0.26 -0.04 7.22 6.23 3n0qA1 TRP 301 HE1 -2.34 -0.04 -0.13 -0.04 10.20 7.65 3n0qA1 TRP 301 HE3 -1.17 -0.01 -0.20 -0.04 7.59 6.16 3n0qA1 TRP 301 HZ2 -0.26 -0.04 -0.10 -0.04 7.44 7.00 3n0qA1 TRP 301 HZ3 -0.91 -0.01 -0.20 -0.04 7.13 5.98 3n0qA1 TRP 301 HH2 -0.24 -0.02 -0.11 -0.04 7.19 6.78 3n0qA1 ASN 302 H 0.08 0.34 0.34 -0.55 8.53 8.74 3n0qA1 ASN 302 HA -0.09 0.14 0.98 -0.75 4.76 5.03 3n0qA1 ASN 302 HB2 -0.08 -0.03 -0.02 -0.04 2.88 2.71 3n0qA1 ASN 302 HB3 -0.84 0.04 0.07 -0.04 2.79 2.01 3n0qA1 ASN 302 HD21 -0.06 -0.03 -0.35 -0.04 7.03 6.54 3n0qA1 ASN 302 HD22 0.08 0.30 -0.29 -0.04 7.74 7.78 3n0qA1 HIS 303 H -0.29 0.65 0.37 -0.55 8.41 8.60 3n0qA1 HIS 303 HA -0.02 0.35 0.78 -0.75 4.63 4.99 3n0qA1 HIS 303 HB2 -0.05 -0.08 0.19 -0.04 3.26 3.28 3n0qA1 HIS 303 HB3 0.25 -0.01 0.00 -0.04 3.20 3.39 3n0qA1 HIS 303 HD2 -0.35 -0.05 -0.24 -0.04 6.97 6.28 3n0qA1 HIS 303 HE1 0.05 0.01 -0.07 -0.04 7.75 7.69 3n0qA1 PHE 304 H 0.10 0.59 0.22 -0.55 8.34 8.70 3n0qA1 PHE 304 HA -0.23 0.05 1.12 -0.75 4.62 4.80 3n0qA1 PHE 304 HB2 -0.63 -0.02 0.17 -0.04 3.15 2.62 3n0qA1 PHE 304 HB3 -1.48 0.10 0.05 -0.04 3.06 1.69 3n0qA1 PHE 304 HD2 -0.20 0.13 -0.07 -0.04 7.28 7.09 3n0qA1 PHE 304 HE2 -0.11 -0.01 -0.15 -0.04 7.38 7.06 3n0qA1 PHE 304 HZ -0.15 -0.02 -0.14 -0.04 7.32 6.96 3n0qA1 LEU 305 H -0.10 0.51 0.38 -0.55 8.37 8.61 3n0qA1 LEU 305 HA -0.01 0.34 0.85 -0.75 4.35 4.78 3n0qA1 LEU 305 HB2 -0.32 -0.07 0.23 -0.04 1.64 1.44 3n0qA1 LEU 305 HB3 -0.22 0.02 0.30 -0.04 1.64 1.71 3n0qA1 LEU 305 HG -0.15 -0.06 -0.18 -0.04 1.64 1.21 3n0qA1 LEU 305 HD13 -0.44 -0.04 0.02 -0.04 0.93 0.43 3n0qA1 LEU 305 HD23 -0.41 0.07 -0.10 -0.04 0.89 0.40 3n0qA1 SER 306 H -0.18 0.24 0.25 -0.55 8.46 8.22 3n0qA1 SER 306 HA -0.19 0.10 0.50 -0.75 4.49 4.15 3n0qA1 SER 306 HB2 -1.15 0.01 0.01 -0.04 3.95 2.79 3n0qA1 SER 306 HB3 -0.37 -0.00 0.21 -0.04 3.93 3.73 3n0qA1 ASP 307 H -0.31 -0.04 -0.05 -0.55 8.40 7.45 3n0qA1 ASP 307 HA -0.31 0.18 0.61 -0.75 4.63 4.35 3n0qA1 ASP 307 HB2 0.06 0.16 0.07 -0.04 2.71 2.96 3n0qA1 ASP 307 HB3 -0.61 0.03 0.02 -0.04 2.70 2.11 3n0qA1 HIS 308 H -0.15 0.06 0.13 -0.55 8.41 7.90 3n0qA1 HIS 308 HA 0.07 0.22 0.80 -0.75 4.63 4.96 3n0qA1 HIS 308 HB2 0.05 0.26 0.25 -0.04 3.26 3.78 3n0qA1 HIS 308 HB3 0.04 -0.07 -0.10 -0.04 3.20 3.03 3n0qA1 HIS 308 HD2 0.14 0.12 -0.15 -0.04 6.97 7.03 3n0qA1 HIS 308 HE1 0.16 -0.04 -0.04 -0.04 7.75 7.78 3n0qA1 SER 309 H 0.15 0.59 0.45 -0.55 8.46 9.11 3n0qA1 SER 309 HA -0.18 0.16 1.08 -0.75 4.49 4.80 3n0qA1 SER 309 HB2 0.07 -0.02 0.11 -0.04 3.95 4.06 3n0qA1 SER 309 HB3 -0.22 0.03 0.11 -0.04 3.93 3.81 3n0qA1 ILE 310 H -0.38 0.80 0.44 -0.55 8.25 8.56 3n0qA1 ILE 310 HA -0.51 0.30 1.14 -0.75 4.18 4.36 3n0qA1 ILE 310 HB -0.46 -0.06 0.19 -0.04 1.89 1.52 3n0qA1 ILE 310 HG12 -0.53 0.00 -0.05 -0.04 1.49 0.87 3n0qA1 ILE 310 HG13 -0.10 -0.10 -0.49 -0.04 1.21 0.48 3n0qA1 ILE 310 HG23 -1.66 -0.01 -0.11 -0.04 0.93 -0.90 3n0qA1 ILE 310 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 3n0qA1 VAL 311 H -0.52 0.63 0.37 -0.55 8.24 8.17 3n0qA1 VAL 311 HA -0.36 0.17 1.08 -0.75 4.13 4.27 3n0qA1 VAL 311 HB -0.30 0.07 0.00 -0.04 2.12 1.85 3n0qA1 VAL 311 HG13 -0.25 -0.01 -0.17 -0.04 0.97 0.49 3n0qA1 VAL 311 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 3n0qA1 PHE 312 H -0.22 0.52 0.42 -0.55 8.34 8.50 3n0qA1 PHE 312 HA -0.51 0.28 1.13 -0.75 4.62 4.77 3n0qA1 PHE 312 HB2 -1.75 0.02 0.17 -0.04 3.15 1.55 3n0qA1 PHE 312 HB3 -1.49 -0.04 0.02 -0.04 3.06 1.51 3n0qA1 PHE 312 HD2 -0.62 0.08 -0.09 -0.04 7.28 6.61 3n0qA1 PHE 312 HE2 -0.50 -0.01 -0.12 -0.04 7.38 6.72 3n0qA1 PHE 312 HZ -2.55 -0.05 -0.10 -0.04 7.32 4.59 3n0qA1 ARG 313 H -0.24 0.42 0.39 -0.55 8.46 8.48 3n0qA1 ARG 313 HA 0.07 0.37 1.09 -0.75 4.34 5.12 3n0qA1 ARG 313 HB2 0.03 -0.01 -0.15 -0.04 1.90 1.73 3n0qA1 ARG 313 HB3 -0.08 -0.12 0.18 -0.04 1.80 1.73 3n0qA1 ARG 313 HG2 0.07 -0.05 -0.20 -0.04 1.67 1.44 3n0qA1 ARG 313 HG3 0.07 0.10 0.07 -0.04 1.67 1.87 3n0qA1 ARG 313 HD2 -0.23 0.04 0.08 -0.04 3.22 3.07 3n0qA1 ARG 313 HD3 -0.48 0.18 0.00 -0.04 3.22 2.89 3n0qA1 VAL 314 H 0.12 0.78 0.43 -0.55 8.24 9.01 3n0qA1 VAL 314 HA 0.02 0.22 1.04 -0.75 4.13 4.65 3n0qA1 VAL 314 HB 0.36 0.10 0.26 -0.04 2.12 2.79 3n0qA1 VAL 314 HG13 0.27 -0.03 -0.12 -0.04 0.97 1.05 3n0qA1 VAL 314 HG23 -0.39 -0.02 -0.15 -0.04 0.95 0.35 3n0qA1 THR 315 H 0.07 0.61 0.34 -0.55 8.28 8.76 3n0qA1 THR 315 HA 0.01 0.22 1.01 -0.75 4.39 4.87 3n0qA1 THR 315 HB 0.05 -0.12 0.19 -0.04 4.32 4.39 3n0qA1 THR 315 HG23 -0.04 0.10 0.10 -0.04 1.22 1.34 3n0qA1 PRO 316 HA 0.10 0.05 0.80 -0.51 4.44 4.87 3n0qA1 PRO 316 HB2 0.07 0.03 -0.04 -0.04 2.28 2.31 3n0qA1 PRO 316 HB3 -0.18 -0.06 0.15 -0.04 2.02 1.89 3n0qA1 PRO 316 HG2 -0.85 0.00 0.10 -0.04 2.03 1.24 3n0qA1 PRO 316 HG3 -2.27 0.03 0.07 -0.04 2.03 -0.18 3n0qA1 PRO 316 HD2 -0.67 0.12 0.30 -0.04 3.68 3.38 3n0qA1 PRO 316 HD3 -0.96 0.22 0.14 -0.04 3.65 3.01 3n0qA1 ILE 317 H 0.10 0.52 0.45 -0.55 8.25 8.77 3n0qA1 ILE 317 HA 0.07 0.18 0.88 -0.75 4.18 4.55 3n0qA1 ILE 317 HB 0.00 -0.03 -0.07 -0.04 1.89 1.75 3n0qA1 ILE 317 HG12 0.02 0.07 -0.08 -0.04 1.49 1.46 3n0qA1 ILE 317 HG13 0.03 0.02 -0.26 -0.04 1.21 0.95 3n0qA1 ILE 317 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3n0qA1 ILE 317 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 3n0qA1 SER 318 H -0.12 0.49 0.39 -0.55 8.46 8.67 3n0qA1 SER 318 HA -0.95 0.19 0.60 -0.75 4.49 3.57 3n0qA1 SER 318 HB2 -0.27 0.05 0.13 -0.04 3.95 3.83 3n0qA1 SER 318 HB3 -0.16 0.07 -0.26 -0.04 3.93 3.54 3n0qA1 PRO 319 HA -0.11 0.03 0.40 -0.51 4.44 4.25 3n0qA1 PRO 319 HB2 -0.08 0.11 -0.07 -0.04 2.28 2.21 3n0qA1 PRO 319 HB3 0.02 0.04 -0.27 -0.04 2.02 1.77 3n0qA1 PRO 319 HG2 -0.09 0.04 -0.03 -0.04 2.03 1.91 3n0qA1 PRO 319 HG3 -0.10 -0.00 -0.01 -0.04 2.03 1.87 3n0qA1 PRO 319 HD2 -0.28 0.11 0.16 -0.04 3.68 3.63 3n0qA1 PRO 319 HD3 -0.67 0.14 0.19 -0.04 3.65 3.26 3n0qA1 THR 320 H -0.15 0.03 -0.44 -0.55 8.28 7.18 3n0qA1 THR 320 HA -0.01 0.13 0.67 -0.75 4.39 4.43 3n0qA1 THR 320 HB -0.04 0.07 0.05 -0.04 4.32 4.36 3n0qA1 THR 320 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.05 3n0qA1 GLU 321 H -0.06 0.40 -0.22 -0.55 8.60 8.18 3n0qA1 GLU 321 HA -0.00 0.34 0.93 -0.75 4.29 4.80 3n0qA1 GLU 321 HB2 -0.06 -0.17 0.01 -0.04 2.09 1.83 3n0qA1 GLU 321 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.87 3n0qA1 GLU 321 HG2 -0.03 0.08 -0.09 -0.04 2.34 2.26 3n0qA1 GLU 321 HG3 -0.05 -0.06 -0.58 -0.04 2.34 1.60 3n0qA1 THR 322 H 0.04 0.59 0.33 -0.55 8.28 8.69 3n0qA1 THR 322 HA 0.09 0.07 1.05 -0.75 4.39 4.84 3n0qA1 THR 322 HB 0.10 -0.03 0.02 -0.04 4.32 4.37 3n0qA1 THR 322 HG23 0.17 0.02 -0.17 -0.04 1.22 1.20 3n0qA1 GLU 323 H 0.05 0.68 0.37 -0.55 8.60 9.15 3n0qA1 GLU 323 HA 0.04 0.18 1.04 -0.75 4.29 4.79 3n0qA1 GLU 323 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 3n0qA1 GLU 323 HB3 0.04 0.08 0.24 -0.04 1.99 2.31 3n0qA1 GLU 323 HG2 0.02 -0.00 -0.43 -0.04 2.34 1.88 3n0qA1 GLU 323 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.19 3n0qA1 VAL 324 H 0.03 0.61 0.40 -0.55 8.24 8.74 3n0qA1 VAL 324 HA -0.04 0.39 1.05 -0.75 4.13 4.78 3n0qA1 VAL 324 HB 0.07 -0.08 0.16 -0.04 2.12 2.23 3n0qA1 VAL 324 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 3n0qA1 VAL 324 HG23 0.09 0.01 -0.14 -0.04 0.95 0.86 3n0qA1 THR 325 H -0.09 0.74 0.36 -0.55 8.28 8.74 3n0qA1 THR 325 HA -0.06 0.19 1.23 -0.75 4.39 5.00 3n0qA1 THR 325 HB -0.10 0.06 0.23 -0.04 4.32 4.47 3n0qA1 THR 325 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 3n0qA1 THR 326 H -0.12 0.72 0.45 -0.55 8.28 8.77 3n0qA1 THR 326 HA -0.75 0.29 1.03 -0.75 4.39 4.20 3n0qA1 THR 326 HB -0.28 -0.08 0.10 -0.04 4.32 4.01 3n0qA1 THR 326 HG23 -1.91 -0.01 -0.17 -0.04 1.22 -0.91 3n0qA1 LYS 327 H -0.64 0.69 0.38 -0.55 8.42 8.30 3n0qA1 LYS 327 HA 0.07 0.27 1.10 -0.75 4.32 5.00 3n0qA1 LYS 327 HB2 -0.14 0.03 0.15 -0.04 1.87 1.87 3n0qA1 LYS 327 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 3n0qA1 LYS 327 HG2 -0.04 0.00 0.08 -0.04 1.46 1.46 3n0qA1 LYS 327 HG3 -0.12 -0.05 -0.45 -0.04 1.46 0.80 3n0qA1 LYS 327 HD2 -0.09 0.03 -0.04 -0.04 1.69 1.55 3n0qA1 LYS 327 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 3n0qA1 LYS 327 HE2 -0.08 -0.03 -0.03 -0.04 2.99 2.81 3n0qA1 LYS 327 HE3 -0.11 -0.02 -0.08 -0.04 2.99 2.73 3n0qA1 TRP 328 H 0.56 0.55 0.33 -0.55 7.97 8.86 3n0qA1 TRP 328 HA -0.07 0.24 1.03 -0.75 4.62 5.07 3n0qA1 TRP 328 HB2 0.01 -0.09 0.20 -0.04 3.23 3.31 3n0qA1 TRP 328 HB3 -0.07 0.03 -0.00 -0.04 3.23 3.15 3n0qA1 TRP 328 HD1 -0.02 0.06 -0.04 -0.04 7.22 7.18 3n0qA1 TRP 328 HE1 0.20 -0.03 0.06 -0.04 10.20 10.40 3n0qA1 TRP 328 HE3 -0.01 0.24 -0.15 -0.04 7.59 7.63 3n0qA1 TRP 328 HZ2 0.21 -0.12 -0.10 -0.04 7.44 7.39 3n0qA1 TRP 328 HZ3 -0.02 0.03 -0.22 -0.04 7.13 6.88 3n0qA1 TRP 328 HH2 0.10 -0.01 -0.16 -0.04 7.19 7.08 3n0qA1 LEU 329 H 0.08 0.84 0.47 -0.55 8.37 9.21 3n0qA1 LEU 329 HA 0.07 0.27 0.99 -0.75 4.35 4.92 3n0qA1 LEU 329 HB2 0.06 -0.07 0.15 -0.04 1.64 1.75 3n0qA1 LEU 329 HB3 0.06 0.06 0.01 -0.04 1.64 1.73 3n0qA1 LEU 329 HG -0.04 0.03 -0.14 -0.04 1.64 1.46 3n0qA1 LEU 329 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.86 3n0qA1 LEU 329 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.61 3n0qA1 VAL 330 H 0.03 0.60 0.40 -0.55 8.24 8.72 3n0qA1 VAL 330 HA 0.10 0.19 0.98 -0.75 4.13 4.64 3n0qA1 VAL 330 HB -0.08 -0.01 0.13 -0.04 2.12 2.13 3n0qA1 VAL 330 HG13 -0.31 -0.03 -0.21 -0.04 0.97 0.37 3n0qA1 VAL 330 HG23 -0.10 0.07 -0.16 -0.04 0.95 0.72 3n0qA1 HIS 331 H 0.21 0.21 0.15 -0.55 8.41 8.43 3n0qA1 HIS 331 HA 0.07 0.19 0.55 -0.75 4.63 4.70 3n0qA1 HIS 331 HB2 0.11 0.18 -0.11 -0.04 3.26 3.40 3n0qA1 HIS 331 HB3 0.10 -0.10 0.02 -0.04 3.20 3.18 3n0qA1 HIS 331 HD2 0.07 0.02 0.10 -0.04 6.97 7.12 3n0qA1 HIS 331 HE1 0.04 0.01 0.01 -0.04 7.75 7.76 3n0qA1 LYS 332 H -0.50 0.65 0.32 -0.55 8.42 8.33 3n0qA1 LYS 332 HA 0.00 0.04 0.21 -0.75 4.32 3.82 3n0qA1 LYS 332 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.76 3n0qA1 LYS 332 HB3 -0.11 0.18 -0.24 -0.04 1.79 1.59 3n0qA1 LYS 332 HG2 -0.43 0.01 0.13 -0.04 1.46 1.13 3n0qA1 LYS 332 HG3 -0.04 -0.06 -0.17 -0.04 1.46 1.15 3n0qA1 LYS 332 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 3n0qA1 LYS 332 HD3 -0.10 0.06 0.03 -0.04 1.68 1.63 3n0qA1 LYS 332 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.92 3n0qA1 LYS 332 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 3n0qA1 ASP 333 H 0.48 0.04 -0.32 -0.55 8.40 8.05 3n0qA1 ASP 333 HA 0.13 0.19 0.68 -0.75 4.63 4.88 3n0qA1 ASP 333 HB2 0.27 -0.01 -0.02 -0.04 2.71 2.91 3n0qA1 ASP 333 HB3 0.12 -0.02 0.09 -0.04 2.70 2.85 3n0qA1 ALA 334 H 0.26 0.46 -0.33 -0.55 8.40 8.24 3n0qA1 ALA 334 HA 0.17 -0.02 0.58 -0.75 4.34 4.32 3n0qA1 ALA 334 HB3 0.26 0.02 0.03 -0.04 1.41 1.68 3n0qA1 VAL 335 H 0.12 0.06 0.18 -0.55 8.24 8.05 3n0qA1 VAL 335 HA 0.07 0.25 0.77 -0.75 4.13 4.46 3n0qA1 VAL 335 HB 0.01 -0.13 0.13 -0.04 2.12 2.09 3n0qA1 VAL 335 HG13 -0.03 0.04 -0.12 -0.04 0.97 0.82 3n0qA1 VAL 335 HG23 0.04 0.07 -0.08 -0.04 0.95 0.95 3n0qA1 GLU 336 H -0.14 0.24 0.15 -0.55 8.60 8.30 3n0qA1 GLU 336 HA -1.20 0.03 0.49 -0.75 4.29 2.85 3n0qA1 GLU 336 HB2 -0.27 0.09 0.13 -0.04 2.09 2.00 3n0qA1 GLU 336 HB3 -0.19 0.04 0.12 -0.04 1.99 1.92 3n0qA1 GLU 336 HG2 -0.58 -0.05 -0.03 -0.04 2.34 1.64 3n0qA1 GLU 336 HG3 -0.13 0.05 0.03 -0.04 2.34 2.25 3n0qA1 GLY 337 H -0.34 0.75 0.44 -0.55 8.43 8.73 3n0qA1 GLY 337 HA2 -0.11 -0.05 0.40 -0.51 4.01 3.74 3n0qA1 GLY 337 HA3 -0.11 0.14 0.66 -0.51 4.01 4.19 3n0qA1 VAL 338 H -0.14 0.27 -0.13 -0.55 8.24 7.68 3n0qA1 VAL 338 HA -0.02 0.20 0.91 -0.75 4.13 4.47 3n0qA1 VAL 338 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 3n0qA1 VAL 338 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 3n0qA1 VAL 338 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 3n0qA1 ASP 339 H -0.02 0.52 0.33 -0.55 8.40 8.69 3n0qA1 ASP 339 HA 0.08 0.19 0.70 -0.75 4.63 4.85 3n0qA1 ASP 339 HB2 0.22 -0.02 0.13 -0.04 2.71 3.00 3n0qA1 ASP 339 HB3 0.19 -0.14 0.14 -0.04 2.70 2.86 3n0qA1 TYR 340 H -0.13 0.16 0.14 -0.55 8.29 7.91 3n0qA1 TYR 340 HA 0.03 0.31 0.44 -0.75 4.56 4.58 3n0qA1 TYR 340 HB2 0.00 0.03 0.01 -0.04 3.06 3.06 3n0qA1 TYR 340 HB3 0.05 0.07 -0.11 -0.04 2.98 2.95 3n0qA1 TYR 340 HD2 0.00 -0.03 -0.44 -0.04 7.15 6.64 3n0qA1 TYR 340 HE2 0.00 0.15 -0.34 -0.04 6.85 6.62 3n0qA1 ASP 341 H 0.13 0.34 0.14 -0.55 8.40 8.46 3n0qA1 ASP 341 HA -0.10 0.11 0.86 -0.75 4.63 4.74 3n0qA1 ASP 341 HB2 -0.02 0.15 0.00 -0.04 2.71 2.80 3n0qA1 ASP 341 HB3 0.02 0.04 0.14 -0.04 2.70 2.85 3n0qA1 LEU 342 H -0.08 0.21 0.13 -0.55 8.37 8.09 3n0qA1 LEU 342 HA 0.03 0.12 0.26 -0.75 4.35 4.01 3n0qA1 LEU 342 HB2 -0.06 0.05 0.13 -0.04 1.64 1.72 3n0qA1 LEU 342 HB3 -0.11 -0.03 0.12 -0.04 1.64 1.59 3n0qA1 LEU 342 HG -0.34 -0.04 -0.13 -0.04 1.64 1.09 3n0qA1 LEU 342 HD13 -0.14 0.02 -0.01 -0.04 0.93 0.76 3n0qA1 LEU 342 HD23 -0.09 0.02 0.02 -0.04 0.89 0.81 3n0qA1 GLN 343 H -0.08 0.09 -0.08 -0.55 8.47 7.86 3n0qA1 GLN 343 HA -0.15 0.10 0.43 -0.75 4.36 3.99 3n0qA1 GLN 343 HB2 -0.07 0.04 0.09 -0.04 2.15 2.17 3n0qA1 GLN 343 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.99 3n0qA1 GLN 343 HG2 -0.04 0.01 -0.23 -0.04 2.40 2.10 3n0qA1 GLN 343 HG3 -0.06 0.01 0.02 -0.04 2.39 2.32 3n0qA1 GLN 343 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 3n0qA1 GLN 343 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.56 3n0qA1 ARG 344 H -0.02 0.05 -0.19 -0.55 8.46 7.74 3n0qA1 ARG 344 HA 0.01 0.05 0.43 -0.75 4.34 4.08 3n0qA1 ARG 344 HB2 0.02 -0.03 0.10 -0.04 1.90 1.94 3n0qA1 ARG 344 HB3 0.03 0.03 0.12 -0.04 1.80 1.95 3n0qA1 ARG 344 HG2 0.06 0.06 -0.10 -0.04 1.67 1.64 3n0qA1 ARG 344 HG3 0.05 -0.03 0.07 -0.04 1.67 1.72 3n0qA1 ARG 344 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 3n0qA1 ARG 344 HD3 0.05 0.01 -0.00 -0.04 3.22 3.24 3n0qA1 LEU 345 H -0.03 0.44 -0.22 -0.55 8.37 8.01 3n0qA1 LEU 345 HA -0.05 0.03 0.39 -0.75 4.35 3.96 3n0qA1 LEU 345 HB2 -0.03 -0.03 0.00 -0.04 1.64 1.54 3n0qA1 LEU 345 HB3 -0.13 0.11 0.08 -0.04 1.64 1.66 3n0qA1 LEU 345 HG -0.31 0.00 -0.30 -0.04 1.64 0.99 3n0qA1 LEU 345 HD13 -0.56 -0.00 -0.05 -0.04 0.93 0.27 3n0qA1 LEU 345 HD23 -0.28 -0.01 -0.16 -0.04 0.89 0.40 3n0qA1 THR 346 H -0.21 0.33 -0.21 -0.55 8.28 7.64 3n0qA1 THR 346 HA -0.37 0.17 0.65 -0.75 4.39 4.08 3n0qA1 THR 346 HB -1.09 -0.08 0.01 -0.04 4.32 3.12 3n0qA1 THR 346 HG23 -1.29 0.01 -0.10 -0.04 1.22 -0.21 3n0qA1 GLU 347 H -0.04 0.52 0.02 -0.55 8.60 8.55 3n0qA1 GLU 347 HA -0.01 0.00 0.19 -0.75 4.29 3.73 3n0qA1 GLU 347 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 3n0qA1 GLU 347 HB3 -0.03 0.07 0.14 -0.04 1.99 2.12 3n0qA1 GLU 347 HG2 0.03 0.12 0.12 -0.04 2.34 2.56 3n0qA1 GLU 347 HG3 0.03 -0.04 -0.10 -0.04 2.34 2.19 3n0qA1 VAL 348 H 0.14 0.27 -0.23 -0.55 8.24 7.87 3n0qA1 VAL 348 HA -0.01 0.02 0.27 -0.75 4.13 3.66 3n0qA1 VAL 348 HB 0.16 0.20 -0.03 -0.04 2.12 2.41 3n0qA1 VAL 348 HG13 -0.30 -0.03 -0.28 -0.04 0.97 0.32 3n0qA1 VAL 348 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 3n0qA1 TRP 349 H 0.52 0.25 -0.13 -0.55 7.97 8.07 3n0qA1 TRP 349 HA 0.08 0.04 0.47 -0.75 4.62 4.46 3n0qA1 TRP 349 HB2 0.44 0.09 0.07 -0.04 3.23 3.79 3n0qA1 TRP 349 HB3 0.15 0.01 -0.04 -0.04 3.23 3.31 3n0qA1 TRP 349 HD1 0.14 0.07 -0.01 -0.04 7.22 7.38 3n0qA1 TRP 349 HE1 -1.19 0.02 -0.05 -0.04 10.20 8.94 3n0qA1 TRP 349 HE3 0.19 -0.08 -0.02 -0.04 7.59 7.64 3n0qA1 TRP 349 HZ2 -1.22 0.05 -0.08 -0.04 7.44 6.15 3n0qA1 TRP 349 HZ3 -0.08 0.01 -0.12 -0.04 7.13 6.90 3n0qA1 TRP 349 HH2 -0.45 0.07 -0.08 -0.04 7.19 6.69 3n0qA1 ILE 350 H 0.41 0.55 -0.15 -0.55 8.25 8.51 3n0qA1 ILE 350 HA 0.37 0.04 0.53 -0.75 4.18 4.36 3n0qA1 ILE 350 HB 0.10 0.08 0.07 -0.04 1.89 2.10 3n0qA1 ILE 350 HG12 0.25 -0.03 -0.01 -0.04 1.49 1.65 3n0qA1 ILE 350 HG13 0.16 0.10 0.01 -0.04 1.21 1.43 3n0qA1 ILE 350 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 3n0qA1 ILE 350 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.55 3n0qA1 ALA 351 H 0.10 0.54 -0.17 -0.55 8.40 8.32 3n0qA1 ALA 351 HA 0.06 0.02 0.37 -0.75 4.34 4.04 3n0qA1 ALA 351 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3n0qA1 THR 352 H -0.07 0.63 0.00 -0.55 8.28 8.29 3n0qA1 THR 352 HA -0.12 0.01 0.41 -0.75 4.39 3.94 3n0qA1 THR 352 HB -0.57 0.05 0.11 -0.04 4.32 3.87 3n0qA1 THR 352 HG23 -1.15 -0.00 -0.08 -0.04 1.22 -0.05 3n0qA1 ASN 353 H 0.25 0.69 -0.19 -0.55 8.53 8.74 3n0qA1 ASN 353 HA 0.28 0.03 0.41 -0.75 4.76 4.72 3n0qA1 ASN 353 HB2 0.29 0.14 0.15 -0.04 2.88 3.42 3n0qA1 ASN 353 HB3 0.24 -0.06 -0.04 -0.04 2.79 2.89 3n0qA1 ASN 353 HD21 0.22 -0.04 -0.10 -0.04 7.03 7.07 3n0qA1 ASN 353 HD22 0.31 -0.03 -0.07 -0.04 7.74 7.91 3n0qA1 ASP 354 H 0.14 0.50 -0.19 -0.55 8.40 8.30 3n0qA1 ASP 354 HA 0.09 0.00 0.46 -0.75 4.63 4.43 3n0qA1 ASP 354 HB2 0.08 0.00 0.20 -0.04 2.71 2.95 3n0qA1 ASP 354 HB3 0.07 0.00 0.01 -0.04 2.70 2.74 3n0qA1 GLU 355 H 0.11 0.55 -0.14 -0.55 8.60 8.57 3n0qA1 GLU 355 HA 0.05 0.02 0.55 -0.75 4.29 4.16 3n0qA1 GLU 355 HB2 0.28 0.07 0.19 -0.04 2.09 2.59 3n0qA1 GLU 355 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 3n0qA1 GLU 355 HG2 0.04 0.02 0.13 -0.04 2.34 2.49 3n0qA1 GLU 355 HG3 0.07 -0.03 0.09 -0.04 2.34 2.44 3n0qA1 ASP 356 H 0.17 0.61 -0.08 -0.55 8.40 8.55 3n0qA1 ASP 356 HA -0.02 0.02 0.45 -0.75 4.63 4.33 3n0qA1 ASP 356 HB2 0.14 0.11 0.16 -0.04 2.71 3.08 3n0qA1 ASP 356 HB3 0.04 -0.03 -0.05 -0.04 2.70 2.62 3n0qA1 ARG 357 H 0.09 0.64 -0.11 -0.55 8.46 8.52 3n0qA1 ARG 357 HA 0.03 -0.00 0.35 -0.75 4.34 3.96 3n0qA1 ARG 357 HB2 0.07 0.02 0.07 -0.04 1.90 2.02 3n0qA1 ARG 357 HB3 0.06 0.09 0.19 -0.04 1.80 2.10 3n0qA1 ARG 357 HG2 0.02 0.02 -0.25 -0.04 1.67 1.41 3n0qA1 ARG 357 HG3 0.01 -0.13 0.04 -0.04 1.67 1.55 3n0qA1 ARG 357 HD2 0.02 0.03 0.06 -0.04 3.22 3.28 3n0qA1 ARG 357 HD3 0.04 0.00 -0.09 -0.04 3.22 3.13 3n0qA1 GLU 358 H 0.05 0.50 -0.25 -0.55 8.60 8.36 3n0qA1 GLU 358 HA 0.09 0.00 0.43 -0.75 4.29 4.06 3n0qA1 GLU 358 HB2 0.08 0.00 0.16 -0.04 2.09 2.28 3n0qA1 GLU 358 HB3 0.05 0.16 0.19 -0.04 1.99 2.35 3n0qA1 GLU 358 HG2 0.05 0.00 -0.00 -0.04 2.34 2.35 3n0qA1 GLU 358 HG3 0.20 -0.02 -0.20 -0.04 2.34 2.28 3n0qA1 VAL 359 H -0.01 0.51 -0.10 -0.55 8.24 8.09 3n0qA1 VAL 359 HA 0.04 0.04 0.42 -0.75 4.13 3.88 3n0qA1 VAL 359 HB -0.14 -0.04 -0.00 -0.04 2.12 1.90 3n0qA1 VAL 359 HG13 -0.10 0.01 0.01 -0.04 0.97 0.85 3n0qA1 VAL 359 HG23 -0.28 0.05 0.09 -0.04 0.95 0.77 3n0qA1 VAL 360 H -0.05 0.66 -0.13 -0.55 8.24 8.17 3n0qA1 VAL 360 HA -0.08 -0.00 0.39 -0.75 4.13 3.68 3n0qA1 VAL 360 HB -0.03 0.09 0.06 -0.04 2.12 2.19 3n0qA1 VAL 360 HG13 -0.04 -0.02 -0.31 -0.04 0.97 0.56 3n0qA1 VAL 360 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.76 3n0qA1 GLU 361 H -0.04 0.55 -0.22 -0.55 8.60 8.35 3n0qA1 GLU 361 HA -0.13 0.16 0.33 -0.75 4.29 3.89 3n0qA1 GLU 361 HB2 -0.17 0.06 0.19 -0.04 2.09 2.14 3n0qA1 GLU 361 HB3 -0.31 -0.02 0.07 -0.04 1.99 1.69 3n0qA1 GLU 361 HG2 -0.09 -0.02 -0.02 -0.04 2.34 2.16 3n0qA1 GLU 361 HG3 -0.06 0.15 0.05 -0.04 2.34 2.45 3n0qA1 PHE 362 H 0.06 0.46 -0.05 -0.55 8.34 8.25 3n0qA1 PHE 362 HA -0.04 0.09 0.56 -0.75 4.62 4.48 3n0qA1 PHE 362 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 3n0qA1 PHE 362 HB3 -0.04 -0.03 0.08 -0.04 3.06 3.03 3n0qA1 PHE 362 HD2 -0.03 0.12 0.06 -0.04 7.28 7.39 3n0qA1 PHE 362 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 3n0qA1 PHE 362 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 3n0qA1 ASN 363 H -0.00 0.38 -0.29 -0.55 8.53 8.07 3n0qA1 ASN 363 HA -0.04 0.01 0.56 -0.75 4.76 4.54 3n0qA1 ASN 363 HB2 -0.06 0.14 0.13 -0.04 2.88 3.05 3n0qA1 ASN 363 HB3 -0.12 0.02 0.14 -0.04 2.79 2.79 3n0qA1 ASN 363 HD21 -0.10 -0.07 -0.06 -0.04 7.03 6.75 3n0qA1 ASN 363 HD22 -0.14 -0.01 -0.05 -0.04 7.74 7.51 3n0qA1 GLN 364 H -0.11 0.66 -0.01 -0.55 8.47 8.46 3n0qA1 GLN 364 HA -0.18 -0.08 0.31 -0.75 4.36 3.65 3n0qA1 GLN 364 HB2 -0.11 -0.17 0.25 -0.04 2.15 2.08 3n0qA1 GLN 364 HB3 -0.11 0.31 0.30 -0.04 2.02 2.47 3n0qA1 GLN 364 HG2 -0.07 0.14 0.14 -0.04 2.40 2.57 3n0qA1 GLN 364 HG3 -0.08 -0.04 0.15 -0.04 2.39 2.38 3n0qA1 GLN 364 HE21 0.02 0.18 -0.03 -0.04 6.97 7.11 3n0qA1 GLN 364 HE22 -0.04 -0.05 0.03 -0.04 7.69 7.59 3n0qA1 GLY 366 HA2 0.02 -0.12 0.36 -0.51 4.01 3.76 3n0qA1 GLY 366 HA3 0.00 0.00 0.25 -0.51 4.01 3.76 3n0qA1 ILE 367 H -0.16 0.64 -0.77 -0.55 8.25 7.41 3n0qA1 ILE 367 HA -0.50 -0.06 0.42 -0.75 4.18 3.29 3n0qA1 ILE 367 HB -0.28 0.14 0.11 -0.04 1.89 1.81 3n0qA1 ILE 367 HG12 -1.32 -0.09 -0.04 -0.04 1.49 -0.01 3n0qA1 ILE 367 HG13 -0.43 0.11 -0.02 -0.04 1.21 0.83 3n0qA1 ILE 367 HG23 -0.25 -0.05 -0.12 -0.04 0.93 0.47 3n0qA1 ILE 367 HD13 -0.58 -0.05 -0.16 -0.04 0.88 0.05 3n0qA1 ASN 368 H -0.06 0.50 0.15 -0.55 8.53 8.57 3n0qA1 ASN 368 HA 0.01 -0.03 0.37 -0.75 4.76 4.35 3n0qA1 ASN 368 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 3n0qA1 ASN 368 HB3 -0.00 -0.09 0.02 -0.04 2.79 2.68 3n0qA1 ASN 368 HD21 -0.05 -0.04 0.01 -0.04 7.03 6.91 3n0qA1 ASN 368 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.57 3n0qA1 SER 369 H 0.03 0.41 -0.40 -0.55 8.46 7.97 3n0qA1 SER 369 HA 0.04 0.06 0.48 -0.75 4.49 4.32 3n0qA1 SER 369 HB2 0.05 0.02 0.11 -0.04 3.95 4.08 3n0qA1 SER 369 HB3 0.08 0.21 0.15 -0.04 3.93 4.33 3n0qA1 PRO 370 HA 0.08 0.11 0.56 -0.51 4.44 4.68 3n0qA1 PRO 370 HB2 0.04 0.00 0.01 -0.04 2.28 2.28 3n0qA1 PRO 370 HB3 0.04 0.00 0.14 -0.04 2.02 2.16 3n0qA1 PRO 370 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 3n0qA1 PRO 370 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 3n0qA1 PRO 370 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 3n0qA1 PRO 370 HD3 0.04 0.23 0.29 -0.04 3.65 4.17 3n0qA1 ALA 371 H 0.06 0.02 -0.36 -0.55 8.40 7.58 3n0qA1 ALA 371 HA 0.04 0.12 0.60 -0.75 4.34 4.34 3n0qA1 ALA 371 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 3n0qA1 TYR 372 H 0.19 0.47 -0.32 -0.55 8.29 8.07 3n0qA1 TYR 372 HA 0.03 -0.04 0.36 -0.75 4.56 4.16 3n0qA1 TYR 372 HB2 0.04 0.08 0.09 -0.04 3.06 3.23 3n0qA1 TYR 372 HB3 0.05 0.26 0.17 -0.04 2.98 3.42 3n0qA1 TYR 372 HD2 0.07 -0.01 -0.07 -0.04 7.15 7.10 3n0qA1 TYR 372 HE2 0.13 -0.07 -0.15 -0.04 6.85 6.72 3n0qA1 GLU 373 H -0.29 0.22 0.15 -0.55 8.60 8.14 3n0qA1 GLU 373 HA -0.44 0.11 0.60 -0.75 4.29 3.80 3n0qA1 GLU 373 HB2 -0.12 0.10 -0.10 -0.04 2.09 1.93 3n0qA1 GLU 373 HB3 -0.12 -0.05 0.07 -0.04 1.99 1.85 3n0qA1 GLU 373 HG2 -0.11 0.10 -0.22 -0.04 2.34 2.07 3n0qA1 GLU 373 HG3 -0.13 -0.02 0.04 -0.04 2.34 2.19 3n0qA1 PRO 374 HA -0.07 -0.02 0.39 -0.51 4.44 4.23 3n0qA1 PRO 374 HB2 0.05 0.07 -0.11 -0.04 2.28 2.25 3n0qA1 PRO 374 HB3 0.18 -0.01 -0.32 -0.04 2.02 1.82 3n0qA1 PRO 374 HG2 -0.04 0.01 -0.02 -0.04 2.03 1.94 3n0qA1 PRO 374 HG3 0.07 -0.03 -0.43 -0.04 2.03 1.59 3n0qA1 PRO 374 HD2 -0.20 0.09 0.14 -0.04 3.68 3.67 3n0qA1 PRO 374 HD3 -0.42 0.08 0.03 -0.04 3.65 3.30 3n0qA1 GLY 375 H 0.00 0.06 0.19 -0.55 8.43 8.13 3n0qA1 GLY 375 HA2 0.02 0.18 0.76 -0.51 4.01 4.46 3n0qA1 GLY 375 HA3 -0.04 0.04 0.36 -0.51 4.01 3.86 3n0qA1 PRO 376 HA -0.62 0.20 0.69 -0.51 4.44 4.21 3n0qA1 PRO 376 HB2 -0.19 0.08 -0.07 -0.04 2.28 2.06 3n0qA1 PRO 376 HB3 -0.54 0.04 0.04 -0.04 2.02 1.52 3n0qA1 PRO 376 HG2 -0.09 -0.02 0.05 -0.04 2.03 1.93 3n0qA1 PRO 376 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 3n0qA1 PRO 376 HD2 -0.08 0.07 0.20 -0.04 3.68 3.83 3n0qA1 PRO 376 HD3 -0.10 0.16 0.20 -0.04 3.65 3.88 3n0qA1 TYR 377 H -0.16 0.55 0.27 -0.55 8.29 8.40 3n0qA1 TYR 377 HA 0.01 0.03 0.63 -0.75 4.56 4.47 3n0qA1 TYR 377 HB2 0.00 0.07 0.02 -0.04 3.06 3.11 3n0qA1 TYR 377 HB3 0.01 -0.02 -0.07 -0.04 2.98 2.86 3n0qA1 TYR 377 HD2 0.07 -0.00 -0.17 -0.04 7.15 7.01 3n0qA1 TYR 377 HE2 0.12 0.07 -0.20 -0.04 6.85 6.80 3n0qA1 SER 378 H 0.07 0.10 0.09 -0.55 8.46 8.18 3n0qA1 SER 378 HA -0.06 0.21 0.55 -0.75 4.49 4.44 3n0qA1 SER 378 HB2 -0.39 0.18 0.13 -0.04 3.95 3.82 3n0qA1 SER 378 HB3 -0.33 -0.10 0.12 -0.04 3.93 3.58 3n0qA1 PRO 379 HA 0.01 0.15 0.38 -0.51 4.44 4.46 3n0qA1 PRO 379 HB2 -0.02 -0.06 0.08 -0.04 2.28 2.24 3n0qA1 PRO 379 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 3n0qA1 PRO 379 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3n0qA1 PRO 379 HG3 0.00 0.13 0.10 -0.04 2.03 2.22 3n0qA1 PRO 379 HD2 -0.04 0.01 0.24 -0.04 3.68 3.85 3n0qA1 PRO 379 HD3 -0.02 0.43 0.31 -0.04 3.65 4.32 3n0qA1 THR 380 H -0.07 0.08 -0.15 -0.55 8.28 7.60 3n0qA1 THR 380 HA -0.04 0.00 0.74 -0.75 4.39 4.34 3n0qA1 THR 380 HB -0.05 0.00 0.01 -0.04 4.32 4.25 3n0qA1 THR 380 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 3n0qA1 GLN 381 H -0.18 0.06 -0.08 -0.55 8.47 7.73 3n0qA1 GLN 381 HA -0.09 0.19 0.59 -0.75 4.36 4.29 3n0qA1 GLN 381 HB2 -0.76 0.00 0.08 -0.04 2.15 1.43 3n0qA1 GLN 381 HB3 -0.36 -0.01 0.14 -0.04 2.02 1.75 3n0qA1 GLN 381 HG2 -0.21 -0.12 0.02 -0.04 2.40 2.05 3n0qA1 GLN 381 HG3 -0.42 0.09 0.06 -0.04 2.39 2.07 3n0qA1 GLN 381 HE21 -0.01 0.06 0.01 -0.04 6.97 6.98 3n0qA1 GLN 381 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.54 3n0qA1 GLU 382 H -0.09 0.40 -0.24 -0.55 8.60 8.12 3n0qA1 GLU 382 HA -0.01 0.17 0.79 -0.75 4.29 4.48 3n0qA1 GLU 382 HB2 0.04 0.09 0.09 -0.04 2.09 2.26 3n0qA1 GLU 382 HB3 -0.04 -0.03 0.18 -0.04 1.99 2.06 3n0qA1 GLU 382 HG2 0.13 0.08 -0.02 -0.04 2.34 2.48 3n0qA1 GLU 382 HG3 -0.08 -0.12 -0.36 -0.04 2.34 1.75 3n0qA1 SER 383 H -0.02 0.19 -0.23 -0.55 8.46 7.86 3n0qA1 SER 383 HA -0.00 0.10 0.49 -0.75 4.49 4.32 3n0qA1 SER 383 HB2 0.02 0.25 0.20 -0.04 3.95 4.38 3n0qA1 SER 383 HB3 -0.00 0.19 0.20 -0.04 3.93 4.28 3n0qA1 GLY 384 H 0.02 0.11 -0.21 -0.55 8.43 7.81 3n0qA1 GLY 384 HA2 0.09 0.09 0.44 -0.51 4.01 4.12 3n0qA1 GLY 384 HA3 0.06 0.31 0.27 -0.51 4.01 4.15 3n0qA1 VAL 385 H -0.07 0.11 -0.28 -0.55 8.24 7.44 3n0qA1 VAL 385 HA -0.06 0.09 0.49 -0.75 4.13 3.89 3n0qA1 VAL 385 HB -0.58 0.06 0.08 -0.04 2.12 1.64 3n0qA1 VAL 385 HG13 -0.35 -0.02 -0.05 -0.04 0.97 0.51 3n0qA1 VAL 385 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 3n0qA1 LEU 386 H -0.20 0.52 -0.07 -0.55 8.37 8.07 3n0qA1 LEU 386 HA -0.09 0.01 0.35 -0.75 4.35 3.87 3n0qA1 LEU 386 HB2 -0.01 0.14 0.15 -0.04 1.64 1.88 3n0qA1 LEU 386 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 3n0qA1 LEU 386 HG -0.02 -0.03 -0.03 -0.04 1.64 1.51 3n0qA1 LEU 386 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 3n0qA1 LEU 386 HD23 0.22 0.02 -0.00 -0.04 0.89 1.09 3n0qA1 GLN 387 H 0.01 0.45 -0.27 -0.55 8.47 8.11 3n0qA1 GLN 387 HA 0.06 0.01 0.42 -0.75 4.36 4.09 3n0qA1 GLN 387 HB2 0.09 0.09 0.13 -0.04 2.15 2.42 3n0qA1 GLN 387 HB3 0.12 0.12 0.12 -0.04 2.02 2.33 3n0qA1 GLN 387 HG2 0.13 -0.05 0.02 -0.04 2.40 2.46 3n0qA1 GLN 387 HG3 0.17 -0.01 -0.03 -0.04 2.39 2.48 3n0qA1 GLN 387 HE21 0.31 0.45 0.07 -0.04 6.97 7.76 3n0qA1 GLN 387 HE22 0.19 -0.08 -0.01 -0.04 7.69 7.75 3n0qA1 PHE 388 H 0.09 0.53 -0.16 -0.55 8.34 8.25 3n0qA1 PHE 388 HA -0.26 0.07 0.45 -0.75 4.62 4.12 3n0qA1 PHE 388 HB2 -0.37 0.05 0.06 -0.04 3.15 2.85 3n0qA1 PHE 388 HB3 -0.20 0.06 0.13 -0.04 3.06 3.01 3n0qA1 PHE 388 HD2 -1.26 0.04 -0.08 -0.04 7.28 5.94 3n0qA1 PHE 388 HE2 -0.61 -0.02 -0.04 -0.04 7.38 6.67 3n0qA1 PHE 388 HZ -0.46 -0.02 -0.05 -0.04 7.32 6.75 3n0qA1 VAL 389 H -0.05 0.66 -0.13 -0.55 8.24 8.18 3n0qA1 VAL 389 HA -0.37 -0.05 0.38 -0.75 4.13 3.35 3n0qA1 VAL 389 HB 0.00 0.11 0.10 -0.04 2.12 2.30 3n0qA1 VAL 389 HG13 -0.11 -0.00 -0.09 -0.04 0.97 0.72 3n0qA1 VAL 389 HG23 0.12 0.01 -0.02 -0.04 0.95 1.03 3n0qA1 GLU 390 H -0.05 0.59 -0.21 -0.55 8.60 8.37 3n0qA1 GLU 390 HA -0.11 -0.04 0.43 -0.75 4.29 3.82 3n0qA1 GLU 390 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 3n0qA1 GLU 390 HB3 0.02 0.13 0.13 -0.04 1.99 2.23 3n0qA1 GLU 390 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3n0qA1 GLU 390 HG3 -0.01 0.04 -0.20 -0.04 2.34 2.13 3n0qA1 TRP 391 H 0.07 0.60 -0.10 -0.55 7.97 7.99 3n0qA1 TRP 391 HA -0.09 0.06 0.53 -0.75 4.62 4.36 3n0qA1 TRP 391 HB2 0.03 0.06 0.07 -0.04 3.23 3.35 3n0qA1 TRP 391 HB3 -0.31 0.08 0.16 -0.04 3.23 3.12 3n0qA1 TRP 391 HD1 0.02 0.26 -0.09 -0.04 7.22 7.36 3n0qA1 TRP 391 HE1 0.01 -0.06 -0.05 -0.04 10.20 10.05 3n0qA1 TRP 391 HE3 -0.64 0.08 -0.10 -0.04 7.59 6.88 3n0qA1 TRP 391 HZ2 0.00 0.05 -0.09 -0.04 7.44 7.36 3n0qA1 TRP 391 HZ3 0.16 -0.03 -0.06 -0.04 7.13 7.16 3n0qA1 TRP 391 HH2 0.00 0.01 -0.13 -0.04 7.19 7.03 3n0qA1 TYR 392 H -0.26 0.65 -0.09 -0.55 8.29 8.04 3n0qA1 TYR 392 HA -0.92 0.01 0.41 -0.75 4.56 3.31 3n0qA1 TYR 392 HB2 -0.70 0.00 0.08 -0.04 3.06 2.40 3n0qA1 TYR 392 HB3 -0.62 0.11 0.19 -0.04 2.98 2.62 3n0qA1 TYR 392 HD2 -0.19 0.03 -0.01 -0.04 7.15 6.94 3n0qA1 TYR 392 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.63 3n0qA1 LEU 393 H -0.35 0.73 0.02 -0.55 8.37 8.23 3n0qA1 LEU 393 HA -0.62 -0.04 0.42 -0.75 4.35 3.36 3n0qA1 LEU 393 HB2 -0.27 0.09 0.12 -0.04 1.64 1.54 3n0qA1 LEU 393 HB3 -0.26 -0.04 0.02 -0.04 1.64 1.32 3n0qA1 LEU 393 HG -0.36 0.08 0.08 -0.04 1.64 1.39 3n0qA1 LEU 393 HD13 -0.64 0.00 -0.05 -0.04 0.93 0.20 3n0qA1 LEU 393 HD23 -0.47 -0.03 -0.00 -0.04 0.89 0.35 3n0qA1 SER 394 H -0.32 0.65 -0.15 -0.55 8.46 8.09 3n0qA1 SER 394 HA -0.20 -0.03 0.45 -0.75 4.49 3.96 3n0qA1 SER 394 HB2 -0.14 -0.09 0.07 -0.04 3.95 3.75 3n0qA1 SER 394 HB3 -0.14 -0.02 0.12 -0.04 3.93 3.86 3n0qA1 THR 395 H -0.67 0.67 -0.13 -0.55 8.28 7.60 3n0qA1 THR 395 HA -0.34 -0.01 0.48 -0.75 4.39 3.76 3n0qA1 THR 395 HB -1.16 0.08 0.15 -0.04 4.32 3.35 3n0qA1 THR 395 HG23 -0.34 -0.01 -0.06 -0.04 1.22 0.77 3n0qA1 LEU 396 H -0.56 0.71 -0.05 -0.55 8.37 7.93 3n0qA1 LEU 396 HA -0.22 0.06 0.40 -0.75 4.35 3.83 3n0qA1 LEU 396 HB2 -0.67 0.20 0.14 -0.04 1.64 1.27 3n0qA1 LEU 396 HB3 -0.38 0.03 0.11 -0.04 1.64 1.35 3n0qA1 LEU 396 HG -0.11 -0.08 -0.08 -0.04 1.64 1.33 3n0qA1 LEU 396 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 3n0qA1 LEU 396 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.48 3n0qA1 LYS 397 H -0.24 0.55 -0.27 -0.55 8.42 7.91 3n0qA1 LYS 397 HA -0.10 0.00 0.30 -0.75 4.32 3.77 3n0qA1 LYS 397 HB2 -0.13 0.00 0.10 -0.04 1.87 1.80 3n0qA1 LYS 397 HB3 -0.13 0.00 0.14 -0.04 1.79 1.76 3n0qA1 LYS 397 HG2 -0.06 -0.00 -0.13 -0.04 1.46 1.22 3n0qA1 LYS 397 HG3 -0.06 0.00 0.03 -0.04 1.46 1.39 3n0qA1 LYS 397 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 3n0qA1 LYS 397 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.55 3n0qA1 LYS 397 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.88 3n0qA1 LYS 397 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3n0qA1 ARG 398 H -0.15 0.58 -0.07 -0.55 8.46 8.26 3n0qA1 ARG 398 HA -0.06 0.00 0.47 -0.75 4.34 3.99 3n0qA1 ARG 398 HB2 -0.10 0.00 0.15 -0.04 1.90 1.92 3n0qA1 ARG 398 HB3 -0.11 0.00 0.17 -0.04 1.80 1.82 3n0qA1 ARG 398 HG2 -0.04 0.05 -0.10 -0.04 1.67 1.54 3n0qA1 ARG 398 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.55 3n0qA1 ARG 398 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3n0qA1 ARG 398 HD3 -0.04 0.00 -0.00 -0.04 3.22 3.14 3n0qA1 ASN 399 H -0.12 0.72 0.00 -0.55 8.53 8.59 3n0qA1 ASN 399 HA -0.04 0.05 0.38 -0.75 4.76 4.39 3n0qA1 ASN 399 HB2 -0.09 0.00 0.15 -0.04 2.88 2.90 3n0qA1 ASN 399 HB3 -0.04 0.02 0.12 -0.04 2.79 2.84 3n0qA1 ASN 399 HD21 -0.03 -0.15 0.04 -0.04 7.03 6.85 3n0qA1 ASN 399 HD22 -0.06 0.57 0.19 -0.04 7.74 8.40 3n0qA1 SER 400 H -0.07 0.37 -0.22 -0.55 8.46 7.99 3n0qA1 SER 400 HA -0.02 0.04 0.56 -0.75 4.49 4.32 3n0qA1 SER 400 HB2 -0.05 0.08 0.12 -0.04 3.95 4.06 3n0qA1 SER 400 HB3 -0.03 -0.15 -0.02 -0.04 3.93 3.69 3n0qA1 GLY 401 H -0.04 0.26 -0.26 -0.55 8.43 7.84 3n0qA1 GLY 401 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.77 3n0qA1 GLY 401 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.80 3n0qA1 PRO 402 HA -0.01 0.23 0.49 -0.51 4.44 4.64 3n0qA1 PRO 402 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 3n0qA1 PRO 402 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 3n0qA1 PRO 402 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 3n0qA1 PRO 402 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3n0qA1 PRO 402 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 3n0qA1 PRO 402 HD3 -0.02 0.07 0.18 -0.04 3.65 3.85