============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 6 0.840 26.163 38.198 36.632 -99.200 -91.000 TRP 20 1.040 31.169 34.829 24.900 -99.200 -91.000 TRP6 20 1.020 28.904 34.289 24.405 -99.200 -91.000 TRP 24 1.040 31.929 36.724 19.143 -99.200 -91.000 TRP6 24 1.020 29.927 37.977 19.290 -99.200 -91.000 PHE 26 1.000 26.842 27.630 15.070 -99.200 -91.000 TYR 38 0.840 14.017 35.530 29.530 -99.200 -91.000 TRP 45 1.040 3.584 24.578 20.529 -99.200 -91.000 TRP6 45 1.020 2.309 26.397 21.385 -99.200 -91.000 HIS 68 0.900 18.165 15.583 25.289 -99.200 -91.000 PHE 71 1.000 14.618 19.915 16.945 -99.200 -91.000 PHE 73 1.000 20.158 25.581 25.334 -99.200 -91.000 HIS 89 0.900 33.129 20.976 14.934 -99.200 -91.000 HIS 100 0.900 16.596 29.260 25.934 -99.200 -91.000 PHE 103 1.000 20.207 40.809 16.980 -99.200 -91.000 HIS 104 0.900 23.423 42.007 24.574 -99.200 -91.000 TYR 119 0.840 12.792 36.528 20.524 -99.200 -91.000 TYR 131 0.840 14.362 31.203 33.540 -99.200 -91.000 TYR 132 0.840 8.502 29.513 41.792 -99.200 -91.000 HIS 133 0.900 5.718 26.374 39.213 -99.200 -91.000 PHE 134 1.000 13.714 24.388 32.573 -99.200 -91.000 TRP 147 1.040 5.260 34.106 43.348 -99.200 -91.000 TRP6 147 1.020 5.781 33.829 41.048 -99.200 -91.000 TYR 150 0.840 12.258 32.855 39.343 -99.200 -91.000 PHE 151 1.000 7.121 40.389 41.147 -99.200 -91.000 PHE 154 1.000 11.145 36.838 34.606 -99.200 -91.000 TRP 161 1.040 20.445 31.988 28.132 -99.200 -91.000 TRP6 161 1.020 20.190 29.971 29.353 -99.200 -91.000 TRP 164 1.040 10.185 38.544 29.029 -99.200 -91.000 TRP6 164 1.020 8.963 40.558 28.684 -99.200 -91.000 HIS 165 0.900 11.237 43.619 31.997 -99.200 -91.000 HIS 167 0.900 16.142 36.846 25.049 -99.200 -91.000 TRP 171 1.040 16.668 37.994 20.394 -99.200 -91.000 TRP6 171 1.020 17.510 37.003 18.395 -99.200 -91.000 TRP 172 1.040 9.430 45.091 18.468 -99.200 -91.000 TRP6 172 1.020 7.641 43.808 17.577 -99.200 -91.000 HIS 178 0.900 20.095 41.919 11.854 -99.200 -91.000 TYR 182 0.840 9.650 39.441 18.526 -99.200 -91.000 PHE 184 1.000 4.497 38.827 19.892 -99.200 -91.000 TYR 185 0.840 3.008 29.610 25.272 -99.200 -91.000 HIS 194 0.900 -2.827 33.625 10.836 -99.200 -91.000 PHE 202 1.000 11.347 33.347 8.551 -99.200 -91.000 HIS 217 0.900 -3.662 14.827 17.038 -99.200 -91.000 TYR 218 0.840 0.872 13.161 15.088 -99.200 -91.000 PHE 221 1.000 0.786 20.801 28.081 -99.200 -91.000 TYR 232 0.840 13.657 19.203 26.794 -99.200 -91.000 HIS 242 0.900 10.522 15.637 33.466 -99.200 -91.000 PHE 247 1.000 10.821 21.332 28.947 -99.200 -91.000 TRP 256 1.040 -0.643 36.368 33.919 -99.200 -91.000 TRP6 256 1.020 -1.350 38.217 35.244 -99.200 -91.000 HIS 259 0.900 1.719 30.258 39.503 -99.200 -91.000 PHE 260 1.000 3.137 38.026 38.095 -99.200 -91.000 PHE 268 1.000 6.097 42.047 34.707 -99.200 -91.000 TYR 272 0.840 6.037 45.946 29.561 -99.200 -91.000 PHE 281 1.000 0.505 49.549 20.832 -99.200 -91.000 HIS 282 0.900 2.547 42.491 18.367 -99.200 -91.000 PHE 283 1.000 4.680 40.706 25.220 -99.200 -91.000 PHE 285 1.000 1.799 44.377 29.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwhA1 ARG 16 HA -0.01 0.01 0.30 -0.75 4.34 3.89 2gwhA1 ARG 16 HB2 -0.01 -0.17 0.03 -0.04 1.90 1.70 2gwhA1 ARG 16 HB3 -0.01 0.19 -0.07 -0.04 1.80 1.86 2gwhA1 ARG 16 HG2 -0.02 0.09 0.13 -0.04 1.67 1.82 2gwhA1 ARG 16 HG3 -0.01 -0.10 0.08 -0.04 1.67 1.59 2gwhA1 ARG 16 HD2 -0.01 -0.17 0.05 -0.04 3.22 3.05 2gwhA1 ARG 16 HD3 -0.02 0.15 0.01 -0.04 3.22 3.32 2gwhA1 LEU 17 H -0.00 0.53 0.23 -0.55 8.37 8.58 2gwhA1 LEU 17 HA -0.00 -0.03 0.61 -0.75 4.35 4.18 2gwhA1 SER 18 H -0.01 0.01 0.23 -0.55 8.46 8.14 2gwhA1 SER 18 HA -0.02 0.00 0.59 -0.75 4.49 4.31 2gwhA1 SER 18 HB2 -0.01 0.00 0.14 -0.04 3.95 4.04 2gwhA1 SER 18 HB3 -0.01 0.00 0.12 -0.04 3.93 3.99 2gwhA1 VAL 19 H -0.04 0.28 0.24 -0.55 8.24 8.17 2gwhA1 VAL 19 HA -0.08 0.02 0.97 -0.75 4.13 4.28 2gwhA1 VAL 19 HB -0.16 0.04 -0.18 -0.04 2.12 1.78 2gwhA1 VAL 19 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.68 2gwhA1 VAL 19 HG23 -0.11 -0.01 -0.12 -0.04 0.95 0.66 2gwhA1 ASN 20 H -0.14 0.71 0.28 -0.55 8.53 8.83 2gwhA1 ASN 20 HA -0.08 0.12 0.53 -0.75 4.76 4.58 2gwhA1 ASN 20 HB2 -0.03 0.00 -0.12 -0.04 2.88 2.69 2gwhA1 ASN 20 HB3 -0.04 0.02 -0.05 -0.04 2.79 2.68 2gwhA1 ASN 20 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 2gwhA1 ASN 20 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2gwhA1 TYR 21 H 0.12 0.13 0.10 -0.55 8.29 8.09 2gwhA1 TYR 21 HA -0.12 0.23 0.50 -0.75 4.56 4.41 2gwhA1 TYR 21 HB2 -0.07 -0.01 0.08 -0.04 3.06 3.02 2gwhA1 TYR 21 HB3 -0.10 -0.08 -0.17 -0.04 2.98 2.59 2gwhA1 TYR 21 HD2 -0.06 -0.05 -0.38 -0.04 7.15 6.61 2gwhA1 TYR 21 HE2 -0.04 0.09 -0.08 -0.04 6.85 6.78 2gwhA1 VAL 22 H -0.15 0.85 0.25 -0.55 8.24 8.64 2gwhA1 VAL 22 HA -0.17 0.10 0.66 -0.75 4.13 3.97 2gwhA1 VAL 22 HB -0.15 -0.02 -0.01 -0.04 2.12 1.89 2gwhA1 VAL 22 HG13 -0.36 0.03 -0.03 -0.04 0.97 0.57 2gwhA1 VAL 22 HG23 -0.40 0.02 0.03 -0.04 0.95 0.56 2gwhA1 LYS 23 H -0.25 0.18 0.05 -0.55 8.42 7.85 2gwhA1 LYS 23 HA -0.20 0.04 0.29 -0.75 4.32 3.70 2gwhA1 LYS 23 HB2 -0.65 0.12 -0.08 -0.04 1.87 1.22 2gwhA1 LYS 23 HB3 -0.27 0.04 0.16 -0.04 1.79 1.67 2gwhA1 LYS 23 HG2 -0.81 -0.10 -0.06 -0.04 1.46 0.46 2gwhA1 LYS 23 HG3 -1.07 0.08 -0.05 -0.04 1.46 0.38 2gwhA1 LYS 23 HD2 -0.19 0.06 0.01 -0.04 1.69 1.53 2gwhA1 LYS 23 HD3 -0.20 -0.02 0.05 -0.04 1.68 1.46 2gwhA1 LYS 23 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.82 2gwhA1 LYS 23 HE3 0.13 0.03 -0.02 -0.04 2.99 3.09 2gwhA1 GLY 24 H -0.04 0.00 -0.43 -0.55 8.43 7.42 2gwhA1 GLY 24 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.68 2gwhA1 GLY 24 HA3 0.02 0.16 0.46 -0.51 4.01 4.14 2gwhA1 ILE 25 H -0.05 0.52 -0.29 -0.55 8.25 7.88 2gwhA1 ILE 25 HA 0.09 0.20 0.99 -0.75 4.18 4.70 2gwhA1 ILE 25 HB -0.03 -0.08 -0.04 -0.04 1.89 1.70 2gwhA1 ILE 25 HG12 -0.17 0.13 -0.01 -0.04 1.49 1.40 2gwhA1 ILE 25 HG13 -0.24 -0.07 -0.08 -0.04 1.21 0.78 2gwhA1 ILE 25 HG23 0.14 0.02 -0.21 -0.04 0.93 0.84 2gwhA1 ILE 25 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.73 2gwhA1 LEU 26 H -0.26 0.22 0.09 -0.55 8.37 7.88 2gwhA1 LEU 26 HA -0.54 0.17 0.50 -0.75 4.35 3.74 2gwhA1 LEU 26 HB2 -0.26 0.04 -0.23 -0.04 1.64 1.15 2gwhA1 LEU 26 HB3 -0.31 0.01 -0.18 -0.04 1.64 1.12 2gwhA1 LEU 26 HG -1.26 -0.02 -0.15 -0.04 1.64 0.17 2gwhA1 LEU 26 HD13 -0.19 0.00 -0.27 -0.04 0.93 0.43 2gwhA1 LEU 26 HD23 -0.58 -0.01 -0.32 -0.04 0.89 -0.05 2gwhA1 GLN 27 H -0.30 0.69 0.39 -0.55 8.47 8.70 2gwhA1 GLN 27 HA -0.60 0.10 0.67 -0.75 4.36 3.77 2gwhA1 GLN 27 HB2 -0.24 -0.01 0.03 -0.04 2.15 1.89 2gwhA1 GLN 27 HB3 -0.27 0.01 0.07 -0.04 2.02 1.79 2gwhA1 GLN 27 HG2 -0.43 0.05 -0.56 -0.04 2.40 1.42 2gwhA1 GLN 27 HG3 -0.29 -0.00 -0.09 -0.04 2.39 1.96 2gwhA1 GLN 27 HE21 -3.59 -0.06 0.02 -0.04 6.97 3.30 2gwhA1 GLN 27 HE22 -1.11 0.31 0.22 -0.04 7.69 7.07 2gwhA1 PRO 28 HA -0.08 0.27 0.79 -0.51 4.44 4.91 2gwhA1 PRO 28 HB2 -0.04 -0.12 0.12 -0.04 2.28 2.20 2gwhA1 PRO 28 HB3 -0.01 0.13 0.19 -0.04 2.02 2.28 2gwhA1 PRO 28 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2gwhA1 PRO 28 HG3 0.00 0.26 0.09 -0.04 2.03 2.34 2gwhA1 PRO 28 HD2 -0.35 0.07 0.22 -0.04 3.68 3.58 2gwhA1 PRO 28 HD3 -0.32 0.14 0.10 -0.04 3.65 3.53 2gwhA1 THR 29 H -0.04 0.66 0.31 -0.55 8.28 8.66 2gwhA1 THR 29 HA -0.04 0.03 0.26 -0.75 4.39 3.89 2gwhA1 ASP 30 H -0.01 0.14 -0.21 -0.55 8.40 7.77 2gwhA1 ASP 30 HA 0.02 0.04 0.37 -0.75 4.63 4.30 2gwhA1 ASP 30 HB2 0.01 0.43 0.16 -0.04 2.71 3.28 2gwhA1 ASP 30 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 2gwhA1 THR 31 H -0.01 0.30 -0.20 -0.55 8.28 7.82 2gwhA1 THR 31 HA 0.07 0.11 0.58 -0.75 4.39 4.39 2gwhA1 THR 31 HB -0.06 0.09 0.11 -0.04 4.32 4.42 2gwhA1 THR 31 HG23 0.11 -0.01 -0.09 -0.04 1.22 1.19 2gwhA1 CYS 32 H -0.01 0.34 -0.16 -0.55 8.50 8.11 2gwhA1 CYS 32 HA 0.03 0.00 0.37 -0.75 4.58 4.23 2gwhA1 CYS 32 HB2 -0.01 0.17 0.08 -0.04 2.97 3.18 2gwhA1 CYS 32 HB3 -0.01 -0.01 -0.04 -0.04 2.97 2.86 2gwhA1 ASP 33 H 0.04 0.31 -0.31 -0.55 8.40 7.90 2gwhA1 ASP 33 HA 0.06 0.03 0.32 -0.75 4.63 4.28 2gwhA1 ASP 33 HB2 0.04 0.12 0.06 -0.04 2.71 2.89 2gwhA1 ASP 33 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 2gwhA1 ILE 34 H 0.11 0.36 -0.45 -0.55 8.25 7.72 2gwhA1 ILE 34 HA 0.07 0.16 0.92 -0.75 4.18 4.58 2gwhA1 ILE 34 HB 0.04 -0.10 0.17 -0.04 1.89 1.96 2gwhA1 ILE 34 HG12 0.07 0.26 0.14 -0.04 1.49 1.91 2gwhA1 ILE 34 HG13 0.10 0.06 -0.02 -0.04 1.21 1.31 2gwhA1 ILE 34 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2gwhA1 ILE 34 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 2gwhA1 TRP 35 H 0.28 0.41 -0.24 -0.55 7.97 7.87 2gwhA1 TRP 35 HA 0.06 0.08 0.27 -0.75 4.62 4.28 2gwhA1 TRP 35 HB2 0.01 0.09 0.14 -0.04 3.23 3.43 2gwhA1 TRP 35 HB3 0.00 -0.02 0.11 -0.04 3.23 3.29 2gwhA1 TRP 35 HD1 -0.09 -0.01 -0.11 -0.04 7.22 6.97 2gwhA1 TRP 35 HE1 -0.33 0.04 -0.04 -0.04 10.20 9.82 2gwhA1 TRP 35 HE3 0.05 0.05 -0.02 -0.04 7.59 7.64 2gwhA1 TRP 35 HZ2 0.17 0.08 0.01 -0.04 7.44 7.66 2gwhA1 TRP 35 HZ3 0.13 -0.05 -0.03 -0.04 7.13 7.13 2gwhA1 TRP 35 HH2 0.20 0.17 0.01 -0.04 7.19 7.53 2gwhA1 ASP 36 H 0.11 0.16 -0.12 -0.55 8.40 8.00 2gwhA1 ASP 36 HA -0.09 0.07 0.41 -0.75 4.63 4.27 2gwhA1 LYS 37 H -0.02 0.14 -0.36 -0.55 8.42 7.64 2gwhA1 LYS 37 HA -0.03 0.07 0.39 -0.75 4.32 3.99 2gwhA1 LYS 37 HB2 -0.00 0.19 0.12 -0.04 1.87 2.14 2gwhA1 LYS 37 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.69 2gwhA1 LYS 37 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 2gwhA1 LYS 37 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 2gwhA1 LYS 37 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 2gwhA1 LYS 37 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2gwhA1 LYS 37 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 2gwhA1 LYS 37 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2gwhA1 ILE 38 H -0.14 0.40 -0.10 -0.55 8.25 7.86 2gwhA1 ILE 38 HA -0.08 0.03 0.45 -0.75 4.18 3.82 2gwhA1 ILE 38 HB -0.49 0.07 0.16 -0.04 1.89 1.59 2gwhA1 ILE 38 HG12 -0.00 0.04 -0.00 -0.04 1.49 1.49 2gwhA1 ILE 38 HG13 -0.01 0.02 0.03 -0.04 1.21 1.22 2gwhA1 ILE 38 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2gwhA1 ILE 38 HD13 0.22 -0.02 -0.03 -0.04 0.88 1.01 2gwhA1 TRP 39 H -0.68 0.66 0.05 -0.55 7.97 7.45 2gwhA1 TRP 39 HA -0.47 0.04 0.40 -0.75 4.62 3.84 2gwhA1 TRP 39 HB2 -1.07 -0.01 0.10 -0.04 3.23 2.21 2gwhA1 TRP 39 HB3 -0.45 0.03 0.13 -0.04 3.23 2.89 2gwhA1 TRP 39 HD1 -0.09 -0.00 -0.09 -0.04 7.22 7.00 2gwhA1 TRP 39 HE1 -0.01 -0.04 -0.02 -0.04 10.20 10.09 2gwhA1 TRP 39 HE3 -0.00 0.06 -0.10 -0.04 7.59 7.50 2gwhA1 TRP 39 HZ2 0.01 -0.05 0.01 -0.04 7.44 7.37 2gwhA1 TRP 39 HZ3 0.10 -0.01 -0.36 -0.04 7.13 6.81 2gwhA1 TRP 39 HH2 0.00 0.04 -0.01 -0.04 7.19 7.19 2gwhA1 ASN 40 H -0.07 0.35 -0.45 -0.55 8.53 7.82 2gwhA1 ASN 40 HA -0.22 0.08 0.61 -0.75 4.76 4.47 2gwhA1 ASN 40 HB2 -0.04 0.09 0.11 -0.04 2.88 3.00 2gwhA1 ASN 40 HB3 -0.06 -0.06 0.15 -0.04 2.79 2.77 2gwhA1 ASN 40 HD21 0.19 -0.12 0.00 -0.04 7.03 7.06 2gwhA1 ASN 40 HD22 0.06 0.45 0.11 -0.04 7.74 8.32 2gwhA1 PHE 41 H -0.02 0.48 -0.49 -0.55 8.34 7.76 2gwhA1 PHE 41 HA -0.12 -0.02 0.46 -0.75 4.62 4.19 2gwhA1 PHE 41 HB2 -0.11 0.05 0.16 -0.04 3.15 3.21 2gwhA1 PHE 41 HB3 -0.15 -0.04 0.07 -0.04 3.06 2.90 2gwhA1 PHE 41 HD2 -0.06 -0.04 -0.09 -0.04 7.28 7.04 2gwhA1 PHE 41 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 2gwhA1 PHE 41 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2gwhA1 GLN 42 H -0.73 0.15 0.14 -0.55 8.47 7.48 2gwhA1 GLN 42 HA -0.40 0.09 0.89 -0.75 4.36 4.19 2gwhA1 GLN 42 HB2 -0.25 0.03 0.06 -0.04 2.15 1.96 2gwhA1 GLN 42 HB3 -0.33 -0.02 0.16 -0.04 2.02 1.79 2gwhA1 GLN 42 HG2 -0.15 -0.06 -0.02 -0.04 2.40 2.13 2gwhA1 GLN 42 HG3 -0.23 0.20 -0.24 -0.04 2.39 2.08 2gwhA1 GLN 42 HE21 -0.09 -0.06 0.01 -0.04 6.97 6.79 2gwhA1 GLN 42 HE22 -0.10 0.03 0.00 -0.04 7.69 7.58 2gwhA1 ALA 43 H -0.33 0.09 -0.02 -0.55 8.40 7.59 2gwhA1 ALA 43 HA -0.26 0.11 0.54 -0.75 4.34 3.98 2gwhA1 ALA 43 HB3 0.01 0.03 -0.19 -0.04 1.41 1.22 2gwhA1 LYS 44 H -0.00 0.14 0.14 -0.55 8.42 8.14 2gwhA1 LYS 44 HA -0.04 0.24 0.79 -0.75 4.32 4.55 2gwhA1 LYS 44 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 2gwhA1 LYS 44 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2gwhA1 LYS 44 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.42 2gwhA1 LYS 44 HG3 -0.04 0.05 -0.16 -0.04 1.46 1.27 2gwhA1 LYS 44 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2gwhA1 LYS 44 HD3 0.00 -0.08 0.03 -0.04 1.68 1.59 2gwhA1 LYS 44 HE2 0.00 0.12 -0.02 -0.04 2.99 3.05 2gwhA1 LYS 44 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 2gwhA1 PRO 45 HA -0.00 0.28 0.33 -0.51 4.44 4.54 2gwhA1 PRO 45 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 2gwhA1 PRO 45 HB3 -0.01 0.13 0.12 -0.04 2.02 2.23 2gwhA1 PRO 45 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 2gwhA1 PRO 45 HG3 -0.02 0.07 0.10 -0.04 2.03 2.15 2gwhA1 PRO 45 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 2gwhA1 PRO 45 HD3 -0.03 0.16 0.21 -0.04 3.65 3.95 2gwhA1 ASP 46 H -0.00 -0.03 -0.33 -0.55 8.40 7.49 2gwhA1 ASP 46 HA -0.01 0.27 0.62 -0.75 4.63 4.75 2gwhA1 ASP 46 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 2gwhA1 ASP 46 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.66 2gwhA1 ASP 47 H 0.03 0.37 -0.30 -0.55 8.40 7.95 2gwhA1 ASP 47 HA 0.06 0.06 0.67 -0.75 4.63 4.67 2gwhA1 ASP 47 HB2 0.08 0.13 0.09 -0.04 2.71 2.97 2gwhA1 ASP 47 HB3 0.11 0.02 -0.12 -0.04 2.70 2.67 2gwhA1 LEU 48 H 0.06 0.59 0.42 -0.55 8.37 8.89 2gwhA1 LEU 48 HA 0.04 0.33 0.92 -0.75 4.35 4.89 2gwhA1 LEU 48 HB2 0.03 -0.08 0.19 -0.04 1.64 1.75 2gwhA1 LEU 48 HB3 0.03 -0.05 0.02 -0.04 1.64 1.59 2gwhA1 LEU 48 HG 0.01 0.08 -0.06 -0.04 1.64 1.64 2gwhA1 LEU 48 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.83 2gwhA1 LEU 48 HD23 -0.03 0.04 0.00 -0.04 0.89 0.86 2gwhA1 LEU 49 H 0.07 0.66 0.25 -0.55 8.37 8.80 2gwhA1 LEU 49 HA 0.02 0.14 0.93 -0.75 4.35 4.69 2gwhA1 LEU 49 HB2 0.10 0.00 -0.16 -0.04 1.64 1.54 2gwhA1 LEU 49 HB3 0.11 0.04 0.01 -0.04 1.64 1.77 2gwhA1 LEU 49 HG 0.01 -0.03 -0.63 -0.04 1.64 0.94 2gwhA1 LEU 49 HD13 0.02 -0.00 -0.32 -0.04 0.93 0.58 2gwhA1 LEU 49 HD23 0.21 -0.01 -0.22 -0.04 0.89 0.82 2gwhA1 ILE 50 H -0.07 0.89 0.27 -0.55 8.25 8.78 2gwhA1 ILE 50 HA -0.14 0.24 0.98 -0.75 4.18 4.50 2gwhA1 ILE 50 HB -0.19 0.04 0.16 -0.04 1.89 1.86 2gwhA1 ILE 50 HG12 -0.16 -0.03 -0.11 -0.04 1.49 1.15 2gwhA1 ILE 50 HG13 -0.11 -0.01 -0.31 -0.04 1.21 0.74 2gwhA1 ILE 50 HG23 -0.22 -0.03 -0.13 -0.04 0.93 0.51 2gwhA1 ILE 50 HD13 -0.26 0.00 -0.15 -0.04 0.88 0.43 2gwhA1 SER 51 H -0.28 0.82 0.34 -0.55 8.46 8.80 2gwhA1 SER 51 HA -0.22 0.26 0.91 -0.75 4.49 4.69 2gwhA1 SER 51 HB2 -0.31 0.00 -0.23 -0.04 3.95 3.37 2gwhA1 SER 51 HB3 -0.60 -0.00 -0.04 -0.04 3.93 3.25 2gwhA1 THR 52 H -0.15 0.58 0.31 -0.55 8.28 8.47 2gwhA1 THR 52 HA -0.74 0.16 0.79 -0.75 4.39 3.85 2gwhA1 THR 52 HB -0.25 0.07 -0.04 -0.04 4.32 4.07 2gwhA1 THR 52 HG23 -0.32 -0.02 -0.33 -0.04 1.22 0.52 2gwhA1 TYR 53 H -0.18 0.13 0.12 -0.55 8.29 7.81 2gwhA1 TYR 53 HA -0.73 0.24 0.66 -0.75 4.56 3.97 2gwhA1 TYR 53 HB2 -0.31 -0.03 0.13 -0.04 3.06 2.81 2gwhA1 TYR 53 HB3 -0.08 -0.09 0.01 -0.04 2.98 2.78 2gwhA1 TYR 53 HD2 -0.28 0.01 -0.04 -0.04 7.15 6.79 2gwhA1 TYR 53 HE2 0.38 0.07 -0.25 -0.04 6.85 7.02 2gwhA1 PRO 54 HA -1.37 -0.06 0.36 -0.51 4.44 2.85 2gwhA1 PRO 54 HB2 -1.65 0.03 0.02 -0.04 2.28 0.65 2gwhA1 PRO 54 HB3 -1.03 0.01 0.04 -0.04 2.02 0.99 2gwhA1 PRO 54 HG2 -0.46 0.19 0.02 -0.04 2.03 1.75 2gwhA1 PRO 54 HG3 -1.71 -0.01 0.04 -0.04 2.03 0.31 2gwhA1 PRO 54 HD2 -2.09 0.12 0.16 -0.04 3.68 1.84 2gwhA1 PRO 54 HD3 -0.99 0.23 0.24 -0.04 3.65 3.09 2gwhA1 LYS 55 H -0.53 0.07 0.16 -0.55 8.42 7.56 2gwhA1 LYS 55 HA -0.38 -0.05 0.30 -0.75 4.32 3.44 2gwhA1 LYS 55 HB2 -0.18 0.23 0.03 -0.04 1.87 1.91 2gwhA1 LYS 55 HB3 -0.25 -0.07 0.05 -0.04 1.79 1.48 2gwhA1 LYS 55 HG2 -0.70 0.03 -0.53 -0.04 1.46 0.22 2gwhA1 LYS 55 HG3 -0.15 0.04 -0.40 -0.04 1.46 0.90 2gwhA1 LYS 55 HD2 -0.80 -0.13 -0.01 -0.04 1.69 0.71 2gwhA1 LYS 55 HD3 -1.05 0.08 -0.09 -0.04 1.68 0.58 2gwhA1 LYS 55 HE2 -0.70 0.13 -0.05 -0.04 2.99 2.33 2gwhA1 LYS 55 HE3 -0.63 -0.09 0.00 -0.04 2.99 2.24 2gwhA1 ALA 56 H -0.20 0.47 -0.27 -0.55 8.40 7.85 2gwhA1 ALA 56 HA -0.05 0.07 0.52 -0.75 4.34 4.12 2gwhA1 ALA 56 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 2gwhA1 GLY 57 H -0.03 -0.14 -0.23 -0.55 8.43 7.47 2gwhA1 GLY 57 HA2 0.35 0.01 0.15 -0.51 4.01 4.01 2gwhA1 GLY 57 HA3 0.39 0.25 0.78 -0.51 4.01 4.91 2gwhA1 THR 58 H -0.02 -0.04 0.04 -0.55 8.28 7.71 2gwhA1 THR 58 HA -0.11 0.19 0.21 -0.75 4.39 3.92 2gwhA1 THR 58 HB -0.05 -0.02 0.03 -0.04 4.32 4.24 2gwhA1 THR 58 HG23 -0.23 0.05 -0.15 -0.04 1.22 0.85 2gwhA1 THR 59 H 0.14 0.03 -0.09 -0.55 8.28 7.82 2gwhA1 THR 59 HA 0.11 0.13 0.19 -0.75 4.39 4.07 2gwhA1 THR 59 HB 0.35 -0.03 0.01 -0.04 4.32 4.61 2gwhA1 THR 59 HG23 0.25 0.04 -0.04 -0.04 1.22 1.42 2gwhA1 TRP 60 H 0.37 -0.04 -0.30 -0.55 7.97 7.45 2gwhA1 TRP 60 HA 0.04 0.14 0.44 -0.75 4.62 4.48 2gwhA1 TRP 60 HB2 0.09 -0.08 0.03 -0.04 3.23 3.22 2gwhA1 TRP 60 HB3 0.02 0.09 0.01 -0.04 3.23 3.31 2gwhA1 TRP 60 HD1 0.01 -0.04 0.08 -0.04 7.22 7.24 2gwhA1 TRP 60 HE1 -0.01 0.09 -0.03 -0.04 10.20 10.21 2gwhA1 TRP 60 HE3 -0.12 -0.07 -0.01 -0.04 7.59 7.35 2gwhA1 TRP 60 HZ2 -0.07 0.09 -0.12 -0.04 7.44 7.30 2gwhA1 TRP 60 HZ3 -1.50 -0.06 -0.02 -0.04 7.13 5.52 2gwhA1 TRP 60 HH2 -0.29 -0.04 -0.34 -0.04 7.19 6.48 2gwhA1 THR 61 H 0.07 0.40 -0.24 -0.55 8.28 7.96 2gwhA1 THR 61 HA -0.25 0.01 0.34 -0.75 4.39 3.74 2gwhA1 THR 61 HB -0.15 0.08 0.07 -0.04 4.32 4.27 2gwhA1 THR 61 HG23 -0.20 -0.00 -0.14 -0.04 1.22 0.84 2gwhA1 GLN 62 H -0.13 0.57 -0.10 -0.55 8.47 8.27 2gwhA1 GLN 62 HA -0.43 0.04 0.35 -0.75 4.36 3.57 2gwhA1 GLN 62 HB2 -0.25 0.04 0.07 -0.04 2.15 1.97 2gwhA1 GLN 62 HB3 -1.38 0.04 -0.08 -0.04 2.02 0.56 2gwhA1 GLN 62 HG2 -0.60 0.06 -0.10 -0.04 2.40 1.72 2gwhA1 GLN 62 HG3 -0.28 0.07 -0.03 -0.04 2.39 2.11 2gwhA1 GLN 62 HE21 0.02 -0.02 -0.18 -0.04 6.97 6.75 2gwhA1 GLN 62 HE22 -0.20 0.10 -0.22 -0.04 7.69 7.34 2gwhA1 GLU 63 H 0.02 0.43 -0.25 -0.55 8.60 8.25 2gwhA1 GLU 63 HA 0.13 0.04 0.36 -0.75 4.29 4.07 2gwhA1 GLU 63 HB2 0.14 0.09 0.15 -0.04 2.09 2.43 2gwhA1 GLU 63 HB3 0.19 0.09 0.12 -0.04 1.99 2.34 2gwhA1 GLU 63 HG2 0.13 0.03 -0.05 -0.04 2.34 2.41 2gwhA1 GLU 63 HG3 0.12 -0.05 -0.14 -0.04 2.34 2.22 2gwhA1 ILE 64 H 0.03 0.50 -0.14 -0.55 8.25 8.09 2gwhA1 ILE 64 HA 0.05 -0.00 0.37 -0.75 4.18 3.84 2gwhA1 ILE 64 HB -0.12 0.12 0.12 -0.04 1.89 1.97 2gwhA1 ILE 64 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 2gwhA1 ILE 64 HG13 0.07 0.18 0.05 -0.04 1.21 1.46 2gwhA1 ILE 64 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 2gwhA1 ILE 64 HD13 -0.46 -0.03 -0.11 -0.04 0.88 0.23 2gwhA1 VAL 65 H -0.08 0.66 -0.13 -0.55 8.24 8.13 2gwhA1 VAL 65 HA -0.02 -0.01 0.30 -0.75 4.13 3.64 2gwhA1 VAL 65 HB -0.13 0.07 0.11 -0.04 2.12 2.14 2gwhA1 VAL 65 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 2gwhA1 VAL 65 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 2gwhA1 GLU 66 H 0.01 0.63 -0.14 -0.55 8.60 8.56 2gwhA1 GLU 66 HA 0.10 0.06 0.41 -0.75 4.29 4.10 2gwhA1 GLU 66 HB2 0.41 0.06 0.07 -0.04 2.09 2.58 2gwhA1 GLU 66 HB3 0.21 0.06 0.06 -0.04 1.99 2.28 2gwhA1 GLU 66 HG2 0.08 -0.08 -0.23 -0.04 2.34 2.07 2gwhA1 GLU 66 HG3 0.12 0.00 0.01 -0.04 2.34 2.43 2gwhA1 LEU 67 H 0.05 0.52 -0.26 -0.55 8.37 8.14 2gwhA1 LEU 67 HA 0.02 -0.05 0.30 -0.75 4.35 3.86 2gwhA1 LEU 67 HB2 0.05 0.19 0.11 -0.04 1.64 1.95 2gwhA1 LEU 67 HB3 0.03 -0.14 -0.07 -0.04 1.64 1.42 2gwhA1 LEU 67 HG 0.05 0.18 -0.02 -0.04 1.64 1.82 2gwhA1 LEU 67 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 2gwhA1 LEU 67 HD23 -0.04 -0.03 -0.30 -0.04 0.89 0.49 2gwhA1 ILE 68 H 0.02 0.61 -0.23 -0.55 8.25 8.09 2gwhA1 ILE 68 HA 0.01 -0.05 0.46 -0.75 4.18 3.85 2gwhA1 ILE 68 HB 0.01 0.16 0.10 -0.04 1.89 2.12 2gwhA1 ILE 68 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.31 2gwhA1 ILE 68 HG13 0.01 0.13 -0.02 -0.04 1.21 1.30 2gwhA1 ILE 68 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2gwhA1 ILE 68 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.67 2gwhA1 GLN 69 H 0.02 0.58 -0.10 -0.55 8.47 8.42 2gwhA1 GLN 69 HA 0.01 0.04 0.32 -0.75 4.36 3.97 2gwhA1 GLN 69 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 2gwhA1 GLN 69 HB3 0.04 0.06 0.16 -0.04 2.02 2.23 2gwhA1 GLN 69 HG2 0.02 -0.01 -0.22 -0.04 2.40 2.15 2gwhA1 GLN 69 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 2gwhA1 GLN 69 HE21 0.03 0.02 -0.11 -0.04 6.97 6.87 2gwhA1 GLN 69 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2gwhA1 ASN 70 H 0.02 0.61 -0.16 -0.55 8.53 8.45 2gwhA1 ASN 70 HA 0.00 0.19 0.75 -0.75 4.76 4.95 2gwhA1 ASN 70 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.90 2gwhA1 ASN 70 HB3 0.01 0.07 0.02 -0.04 2.79 2.84 2gwhA1 ASN 70 HD21 -0.00 -0.02 -0.17 -0.04 7.03 6.80 2gwhA1 ASN 70 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 2gwhA1 GLU 71 H 0.01 0.39 -0.66 -0.55 8.60 7.79 2gwhA1 GLU 71 HA 0.01 0.07 0.29 -0.75 4.29 3.91 2gwhA1 GLU 71 HB2 -0.00 0.07 -0.15 -0.04 2.09 1.97 2gwhA1 GLU 71 HB3 0.00 -0.13 0.15 -0.04 1.99 1.97 2gwhA1 GLU 71 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2gwhA1 GLU 71 HG3 0.00 0.17 -0.20 -0.04 2.34 2.27 2gwhA1 GLY 72 H 0.00 0.67 -0.03 -0.55 8.43 8.53 2gwhA1 GLY 72 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.67 2gwhA1 GLY 72 HA3 -0.00 0.05 0.52 -0.51 4.01 4.07 2gwhA1 ASP 73 H -0.02 0.26 -0.38 -0.55 8.40 7.71 2gwhA1 ASP 73 HA -0.05 0.03 0.44 -0.75 4.63 4.29 2gwhA1 ASP 73 HB2 -0.02 0.31 0.09 -0.04 2.71 3.04 2gwhA1 ASP 73 HB3 -0.03 0.00 0.16 -0.04 2.70 2.80 2gwhA1 VAL 74 H -0.15 0.35 0.27 -0.55 8.24 8.17 2gwhA1 VAL 74 HA -0.17 0.09 0.21 -0.75 4.13 3.51 2gwhA1 VAL 74 HB -0.36 -0.02 0.12 -0.04 2.12 1.82 2gwhA1 VAL 74 HG13 -0.43 0.01 -0.14 -0.04 0.97 0.37 2gwhA1 VAL 74 HG23 -0.86 0.06 -0.06 -0.04 0.95 0.05 2gwhA1 GLU 75 H -0.09 0.07 -0.11 -0.55 8.60 7.93 2gwhA1 GLU 75 HA -0.05 0.10 0.40 -0.75 4.29 3.99 2gwhA1 GLU 75 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.02 2gwhA1 GLU 75 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.96 2gwhA1 LYS 76 H -0.05 0.06 -0.26 -0.55 8.42 7.62 2gwhA1 LYS 76 HA -0.04 0.06 0.36 -0.75 4.32 3.95 2gwhA1 LYS 76 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.81 2gwhA1 LYS 76 HB3 -0.03 0.12 0.07 -0.04 1.79 1.91 2gwhA1 LYS 76 HG2 -0.03 0.05 -0.19 -0.04 1.46 1.25 2gwhA1 LYS 76 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.40 2gwhA1 LYS 76 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 2gwhA1 LYS 76 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 2gwhA1 LYS 76 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 2gwhA1 LYS 76 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 2gwhA1 SER 77 H -0.05 0.31 -0.30 -0.55 8.46 7.88 2gwhA1 SER 77 HA -0.04 0.10 0.50 -0.75 4.49 4.29 2gwhA1 SER 77 HB2 -0.03 0.03 0.01 -0.04 3.95 3.93 2gwhA1 SER 77 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 2gwhA1 LYS 78 H -0.05 0.38 -0.48 -0.55 8.42 7.72 2gwhA1 LYS 78 HA -0.04 0.08 0.71 -0.75 4.32 4.31 2gwhA1 LYS 78 HB2 -0.04 0.14 0.10 -0.04 1.87 2.03 2gwhA1 LYS 78 HB3 -0.03 -0.09 0.12 -0.04 1.79 1.74 2gwhA1 LYS 78 HG2 -0.02 -0.03 -0.11 -0.04 1.46 1.25 2gwhA1 LYS 78 HG3 -0.04 0.18 -0.03 -0.04 1.46 1.53 2gwhA1 LYS 78 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2gwhA1 LYS 78 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2gwhA1 LYS 78 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2gwhA1 LYS 78 HE3 0.02 -0.08 -0.04 -0.04 2.99 2.85 2gwhA1 ARG 79 H -0.07 0.38 -0.38 -0.55 8.46 7.84 2gwhA1 ARG 79 HA -0.05 -0.01 0.37 -0.75 4.34 3.89 2gwhA1 ARG 79 HB2 -0.06 -0.09 0.08 -0.04 1.90 1.79 2gwhA1 ARG 79 HB3 -0.06 0.06 0.17 -0.04 1.80 1.92 2gwhA1 ARG 79 HG2 -0.11 0.02 0.03 -0.04 1.67 1.57 2gwhA1 ARG 79 HG3 -0.11 -0.05 -0.24 -0.04 1.67 1.24 2gwhA1 ARG 79 HD2 -0.07 -0.09 -0.01 -0.04 3.22 3.01 2gwhA1 ARG 79 HD3 -0.07 0.07 0.07 -0.04 3.22 3.25 2gwhA1 ALA 80 H -0.11 0.32 -0.26 -0.55 8.40 7.80 2gwhA1 ALA 80 HA -0.10 0.08 0.43 -0.75 4.34 3.99 2gwhA1 ALA 80 HB3 -0.15 0.02 -0.11 -0.04 1.41 1.12 2gwhA1 PRO 81 HA -0.13 0.34 0.65 -0.51 4.44 4.78 2gwhA1 PRO 81 HB2 -0.13 -0.15 -0.02 -0.04 2.28 1.93 2gwhA1 PRO 81 HB3 -0.09 0.06 0.13 -0.04 2.02 2.08 2gwhA1 PRO 81 HG2 -0.51 -0.05 0.01 -0.04 2.03 1.44 2gwhA1 PRO 81 HG3 -0.06 0.09 0.04 -0.04 2.03 2.05 2gwhA1 PRO 81 HD2 -0.18 0.13 0.18 -0.04 3.68 3.77 2gwhA1 PRO 81 HD3 -0.10 0.16 0.13 -0.04 3.65 3.80 2gwhA1 THR 82 H -0.16 0.29 0.21 -0.55 8.28 8.07 2gwhA1 THR 82 HA 0.05 0.15 0.39 -0.75 4.39 4.23 2gwhA1 THR 82 HB -0.37 -0.16 0.09 -0.04 4.32 3.84 2gwhA1 THR 82 HG23 0.31 0.00 -0.09 -0.04 1.22 1.40 2gwhA1 HIS 83 H -0.09 0.01 -0.18 -0.55 8.41 7.61 2gwhA1 HIS 83 HA 0.11 0.14 0.29 -0.75 4.63 4.42 2gwhA1 HIS 83 HB2 0.16 0.03 0.06 -0.04 3.26 3.47 2gwhA1 HIS 83 HB3 0.06 -0.09 0.04 -0.04 3.20 3.17 2gwhA1 HIS 83 HD2 0.06 0.06 -0.14 -0.04 6.97 6.90 2gwhA1 HIS 83 HE1 -0.08 -0.01 -0.17 -0.04 7.75 7.45 2gwhA1 GLN 84 H -0.50 0.28 -0.47 -0.55 8.47 7.23 2gwhA1 GLN 84 HA -0.18 0.14 0.68 -0.75 4.36 4.25 2gwhA1 GLN 84 HB2 -0.35 0.06 0.01 -0.04 2.15 1.83 2gwhA1 GLN 84 HB3 -0.21 0.03 -0.05 -0.04 2.02 1.75 2gwhA1 GLN 84 HG2 -0.19 0.04 -0.05 -0.04 2.40 2.16 2gwhA1 GLN 84 HG3 -0.86 -0.13 -0.14 -0.04 2.39 1.22 2gwhA1 GLN 84 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2gwhA1 GLN 84 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2gwhA1 ARG 85 H -0.34 0.36 -0.10 -0.55 8.46 7.83 2gwhA1 ARG 85 HA -0.34 0.07 0.47 -0.75 4.34 3.78 2gwhA1 ARG 85 HB2 -1.08 0.01 0.04 -0.04 1.90 0.83 2gwhA1 ARG 85 HB3 -1.30 -0.04 -0.04 -0.04 1.80 0.38 2gwhA1 ARG 85 HG2 -0.33 -0.05 -0.06 -0.04 1.67 1.19 2gwhA1 ARG 85 HG3 -0.32 0.04 -0.26 -0.04 1.67 1.08 2gwhA1 ARG 85 HD2 -0.43 -0.09 -0.02 -0.04 3.22 2.64 2gwhA1 ARG 85 HD3 -0.20 -0.05 0.01 -0.04 3.22 2.94 2gwhA1 PHE 86 H -0.11 0.34 -0.27 -0.55 8.34 7.74 2gwhA1 PHE 86 HA 0.01 0.35 0.90 -0.75 4.62 5.12 2gwhA1 PHE 86 HB2 0.00 -0.14 0.01 -0.04 3.15 2.99 2gwhA1 PHE 86 HB3 -0.01 0.05 -0.10 -0.04 3.06 2.97 2gwhA1 PHE 86 HD2 -0.01 0.08 -0.00 -0.04 7.28 7.31 2gwhA1 PHE 86 HE2 -0.01 -0.04 -0.07 -0.04 7.38 7.22 2gwhA1 PHE 86 HZ -0.01 -0.01 -0.11 -0.04 7.32 7.15 2gwhA1 PRO 87 HA 0.13 0.02 0.56 -0.51 4.44 4.64 2gwhA1 PRO 87 HB2 0.07 -0.09 0.07 -0.04 2.28 2.29 2gwhA1 PRO 87 HB3 0.08 0.15 0.05 -0.04 2.02 2.26 2gwhA1 PRO 87 HG2 0.09 0.04 -0.07 -0.04 2.03 2.05 2gwhA1 PRO 87 HG3 0.06 0.09 -0.23 -0.04 2.03 1.92 2gwhA1 PRO 87 HD2 0.14 0.12 0.13 -0.04 3.68 4.04 2gwhA1 PRO 87 HD3 0.07 0.37 0.03 -0.04 3.65 4.08 2gwhA1 PHE 88 H 0.27 0.21 0.22 -0.55 8.34 8.49 2gwhA1 PHE 88 HA -0.01 0.16 0.67 -0.75 4.62 4.68 2gwhA1 PHE 88 HB2 0.09 0.13 0.10 -0.04 3.15 3.43 2gwhA1 PHE 88 HB3 0.10 -0.01 0.24 -0.04 3.06 3.35 2gwhA1 PHE 88 HD2 0.06 0.11 -0.08 -0.04 7.28 7.33 2gwhA1 PHE 88 HE2 0.05 -0.07 -0.07 -0.04 7.38 7.25 2gwhA1 PHE 88 HZ -0.00 0.03 -0.08 -0.04 7.32 7.22 2gwhA1 LEU 89 H 0.15 0.68 0.25 -0.55 8.37 8.90 2gwhA1 LEU 89 HA -0.08 0.03 -0.08 -0.75 4.35 3.47 2gwhA1 LEU 89 HB2 -0.01 -0.06 0.17 -0.04 1.64 1.70 2gwhA1 LEU 89 HB3 -0.24 0.03 -0.00 -0.04 1.64 1.38 2gwhA1 LEU 89 HG -0.15 0.12 0.08 -0.04 1.64 1.64 2gwhA1 LEU 89 HD13 -0.40 -0.00 -0.07 -0.04 0.93 0.42 2gwhA1 LEU 89 HD23 -0.71 0.00 -0.07 -0.04 0.89 0.06 2gwhA1 GLU 90 H 0.12 0.05 -0.08 -0.55 8.60 8.15 2gwhA1 GLU 90 HA 0.08 0.18 0.51 -0.75 4.29 4.31 2gwhA1 GLU 90 HB2 0.29 0.02 0.11 -0.04 2.09 2.47 2gwhA1 GLU 90 HB3 0.33 0.04 0.05 -0.04 1.99 2.37 2gwhA1 GLU 90 HG2 0.23 0.03 -0.19 -0.04 2.34 2.36 2gwhA1 GLU 90 HG3 0.66 0.03 -0.05 -0.04 2.34 2.94 2gwhA1 MET 91 H -0.36 0.41 -0.24 -0.55 8.47 7.74 2gwhA1 MET 91 HA -0.23 0.01 0.43 -0.75 4.52 3.98 2gwhA1 MET 91 HB2 -1.83 -0.07 0.05 -0.04 2.15 0.26 2gwhA1 MET 91 HB3 -0.34 0.11 0.19 -0.04 2.03 1.95 2gwhA1 MET 91 HG2 -0.07 -0.03 -0.05 -0.04 2.63 2.43 2gwhA1 MET 91 HG3 0.06 0.00 -0.04 -0.04 2.56 2.54 2gwhA1 MET 91 HE3 0.14 0.02 -0.13 -0.04 2.10 2.08 2gwhA1 LYS 92 H -0.03 0.15 0.08 -0.55 8.42 8.07 2gwhA1 LYS 92 HA 0.01 0.34 0.70 -0.75 4.32 4.62 2gwhA1 LYS 92 HB2 0.02 0.06 -0.19 -0.04 1.87 1.71 2gwhA1 LYS 92 HB3 0.02 -0.10 -0.07 -0.04 1.79 1.60 2gwhA1 LYS 92 HG2 0.03 -0.02 -0.24 -0.04 1.46 1.19 2gwhA1 LYS 92 HG3 0.03 -0.05 -0.07 -0.04 1.46 1.33 2gwhA1 LYS 92 HD2 0.03 0.01 -0.05 -0.04 1.69 1.65 2gwhA1 LYS 92 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 2gwhA1 LYS 92 HE2 0.03 -0.04 -0.12 -0.04 2.99 2.82 2gwhA1 LYS 92 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 2gwhA1 ILE 93 H 0.04 0.52 0.07 -0.55 8.25 8.33 2gwhA1 ILE 93 HA 0.03 0.17 0.92 -0.75 4.18 4.55 2gwhA1 ILE 93 HB 0.07 -0.01 0.01 -0.04 1.89 1.91 2gwhA1 ILE 93 HG12 0.05 0.06 -0.07 -0.04 1.49 1.49 2gwhA1 ILE 93 HG13 0.04 -0.21 -0.42 -0.04 1.21 0.58 2gwhA1 ILE 93 HG23 0.05 0.05 -0.03 -0.04 0.93 0.96 2gwhA1 ILE 93 HD13 0.14 0.01 -0.06 -0.04 0.88 0.93 2gwhA1 PRO 94 HA 0.03 -0.03 0.52 -0.51 4.44 4.45 2gwhA1 PRO 94 HB2 0.02 0.06 0.07 -0.04 2.28 2.39 2gwhA1 PRO 94 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2gwhA1 PRO 94 HG2 0.02 0.07 0.11 -0.04 2.03 2.18 2gwhA1 PRO 94 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2gwhA1 PRO 94 HD2 0.02 0.12 0.25 -0.04 3.68 4.03 2gwhA1 PRO 94 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 2gwhA1 SER 95 H 0.03 0.11 0.20 -0.55 8.46 8.26 2gwhA1 SER 95 HA 0.04 0.02 0.36 -0.75 4.49 4.15 2gwhA1 SER 95 HB2 0.03 -0.01 0.17 -0.04 3.95 4.10 2gwhA1 SER 95 HB3 0.03 -0.05 -0.13 -0.04 3.93 3.73 2gwhA1 LEU 96 H 0.05 0.46 -0.31 -0.55 8.37 8.02 2gwhA1 LEU 96 HA 0.10 0.21 0.89 -0.75 4.35 4.79 2gwhA1 LEU 96 HB2 0.08 0.03 -0.01 -0.04 1.64 1.70 2gwhA1 LEU 96 HB3 0.12 -0.02 0.03 -0.04 1.64 1.73 2gwhA1 LEU 96 HG 0.05 0.05 -0.23 -0.04 1.64 1.47 2gwhA1 LEU 96 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 2gwhA1 LEU 96 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2gwhA1 GLY 97 H 0.05 -0.02 0.09 -0.55 8.43 8.01 2gwhA1 GLY 97 HA2 0.04 -0.03 0.26 -0.51 4.01 3.77 2gwhA1 GLY 97 HA3 0.06 0.14 0.44 -0.51 4.01 4.14 2gwhA1 SER 98 H 0.05 0.18 0.14 -0.55 8.46 8.29 2gwhA1 SER 98 HA 0.03 0.32 1.00 -0.75 4.49 5.09 2gwhA1 SER 98 HB2 0.04 0.07 0.04 -0.04 3.95 4.05 2gwhA1 SER 98 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 2gwhA1 GLY 99 H 0.01 0.78 0.25 -0.55 8.43 8.93 2gwhA1 GLY 99 HA2 0.09 0.05 0.50 -0.51 4.01 4.14 2gwhA1 GLY 99 HA3 0.06 0.34 0.22 -0.51 4.01 4.12 2gwhA1 LEU 100 H 0.02 0.23 -0.09 -0.55 8.37 7.98 2gwhA1 LEU 100 HA 0.00 0.08 0.46 -0.75 4.35 4.14 2gwhA1 LEU 100 HB2 0.01 0.21 0.13 -0.04 1.64 1.95 2gwhA1 LEU 100 HB3 0.04 -0.12 0.03 -0.04 1.64 1.55 2gwhA1 LEU 100 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 2gwhA1 LEU 100 HD13 0.11 0.02 0.03 -0.04 0.93 1.05 2gwhA1 LEU 100 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 2gwhA1 GLU 101 H 0.07 0.07 -0.28 -0.55 8.60 7.91 2gwhA1 GLU 101 HA 0.19 0.09 0.46 -0.75 4.29 4.27 2gwhA1 GLU 101 HB2 0.07 -0.02 0.11 -0.04 2.09 2.22 2gwhA1 GLU 101 HB3 0.09 0.03 0.02 -0.04 1.99 2.10 2gwhA1 GLU 101 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.30 2gwhA1 GLU 101 HG3 0.09 -0.00 0.00 -0.04 2.34 2.39 2gwhA1 GLN 102 H 0.08 0.42 -0.12 -0.55 8.47 8.30 2gwhA1 GLN 102 HA 0.05 0.02 0.52 -0.75 4.36 4.20 2gwhA1 GLN 102 HB2 0.08 0.02 0.23 -0.04 2.15 2.43 2gwhA1 GLN 102 HB3 0.06 0.07 -0.05 -0.04 2.02 2.05 2gwhA1 GLN 102 HG2 0.04 -0.00 0.04 -0.04 2.40 2.43 2gwhA1 GLN 102 HG3 0.06 -0.02 0.03 -0.04 2.39 2.43 2gwhA1 GLN 102 HE21 0.04 0.45 0.04 -0.04 6.97 7.47 2gwhA1 GLN 102 HE22 0.01 0.08 -0.08 -0.04 7.69 7.66 2gwhA1 ALA 103 H 0.11 0.46 -0.23 -0.55 8.40 8.18 2gwhA1 ALA 103 HA 0.12 0.08 0.42 -0.75 4.34 4.21 2gwhA1 ALA 103 HB3 0.21 0.01 0.07 -0.04 1.41 1.66 2gwhA1 HIS 104 H 0.24 0.36 -0.11 -0.55 8.41 8.35 2gwhA1 HIS 104 HA 0.07 0.01 0.37 -0.75 4.63 4.32 2gwhA1 HIS 104 HB2 0.08 0.03 0.14 -0.04 3.26 3.47 2gwhA1 HIS 104 HB3 0.05 0.08 0.16 -0.04 3.20 3.45 2gwhA1 HIS 104 HD2 0.00 0.05 0.06 -0.04 6.97 7.03 2gwhA1 HIS 104 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 2gwhA1 ALA 105 H 0.08 0.39 -0.25 -0.55 8.40 8.08 2gwhA1 ALA 105 HA -0.10 -0.02 0.35 -0.75 4.34 3.82 2gwhA1 ALA 105 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2gwhA1 MET 106 H 0.07 0.45 -0.59 -0.55 8.47 7.84 2gwhA1 MET 106 HA 0.01 0.06 0.28 -0.75 4.52 4.11 2gwhA1 MET 106 HB2 0.04 0.14 0.09 -0.04 2.15 2.38 2gwhA1 MET 106 HB3 0.07 -0.03 0.13 -0.04 2.03 2.16 2gwhA1 MET 106 HG2 0.02 0.22 -0.21 -0.04 2.63 2.62 2gwhA1 MET 106 HG3 0.00 -0.05 -0.00 -0.04 2.56 2.46 2gwhA1 MET 106 HE3 -0.04 0.04 0.06 -0.04 2.10 2.12 2gwhA1 PRO 107 HA 0.01 0.04 0.60 -0.51 4.44 4.58 2gwhA1 PRO 107 HB2 -0.00 0.12 0.05 -0.04 2.28 2.40 2gwhA1 PRO 107 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.06 2gwhA1 PRO 107 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 2gwhA1 PRO 107 HG3 -0.01 -0.03 0.09 -0.04 2.03 2.04 2gwhA1 PRO 107 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2gwhA1 PRO 107 HD3 -0.01 0.27 0.29 -0.04 3.65 4.16 2gwhA1 SER 108 H 0.01 0.02 0.14 -0.55 8.46 8.08 2gwhA1 SER 108 HA 0.02 0.00 0.45 -0.75 4.49 4.21 2gwhA1 SER 108 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2gwhA1 SER 108 HB3 0.00 0.00 0.13 -0.04 3.93 4.03 2gwhA1 PRO 109 HA 0.02 -0.07 0.40 -0.51 4.44 4.28 2gwhA1 PRO 109 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 2gwhA1 PRO 109 HB3 0.01 0.05 0.08 -0.04 2.02 2.13 2gwhA1 PRO 109 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2gwhA1 PRO 109 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 2gwhA1 PRO 109 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2gwhA1 PRO 109 HD3 0.00 0.12 0.41 -0.04 3.65 4.14 2gwhA1 ARG 110 H 0.05 0.06 0.13 -0.55 8.46 8.15 2gwhA1 ARG 110 HA 0.07 0.26 0.85 -0.75 4.34 4.77 2gwhA1 ARG 110 HB2 0.10 -0.12 0.07 -0.04 1.90 1.91 2gwhA1 ARG 110 HB3 0.11 0.04 -0.03 -0.04 1.80 1.87 2gwhA1 ARG 110 HG2 0.06 0.21 -0.30 -0.04 1.67 1.60 2gwhA1 ARG 110 HG3 0.06 -0.21 -0.19 -0.04 1.67 1.29 2gwhA1 ARG 110 HD2 0.14 -0.06 -0.00 -0.04 3.22 3.26 2gwhA1 ARG 110 HD3 0.09 0.42 -0.00 -0.04 3.22 3.68 2gwhA1 ILE 111 H 0.16 0.31 0.17 -0.55 8.25 8.33 2gwhA1 ILE 111 HA 0.08 0.22 1.05 -0.75 4.18 4.78 2gwhA1 ILE 111 HB 0.45 0.03 0.12 -0.04 1.89 2.44 2gwhA1 ILE 111 HG12 0.07 0.03 -0.11 -0.04 1.49 1.44 2gwhA1 ILE 111 HG13 0.12 0.00 -0.41 -0.04 1.21 0.88 2gwhA1 ILE 111 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.64 2gwhA1 ILE 111 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.86 2gwhA1 LEU 112 H 0.06 0.84 0.36 -0.55 8.37 9.08 2gwhA1 LEU 112 HA 0.09 0.21 0.57 -0.75 4.35 4.47 2gwhA1 LEU 112 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 2gwhA1 LEU 112 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.61 2gwhA1 LEU 112 HG 0.12 0.02 -0.15 -0.04 1.64 1.59 2gwhA1 LEU 112 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 2gwhA1 LEU 112 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 2gwhA1 LYS 113 H 0.03 0.66 0.34 -0.55 8.42 8.90 2gwhA1 LYS 113 HA -0.13 0.34 0.99 -0.75 4.32 4.78 2gwhA1 LYS 113 HB2 -0.16 0.03 -0.12 -0.04 1.87 1.59 2gwhA1 LYS 113 HB3 -0.05 0.05 -0.11 -0.04 1.79 1.64 2gwhA1 LYS 113 HG2 -0.64 -0.13 -0.40 -0.04 1.46 0.25 2gwhA1 LYS 113 HG3 -0.48 0.03 -0.08 -0.04 1.46 0.90 2gwhA1 LYS 113 HD2 -0.32 0.00 -0.14 -0.04 1.69 1.19 2gwhA1 LYS 113 HD3 -0.53 0.03 -0.11 -0.04 1.68 1.02 2gwhA1 LYS 113 HE2 -2.62 -0.05 -0.14 -0.04 2.99 0.15 2gwhA1 LYS 113 HE3 -0.99 -0.02 -0.15 -0.04 2.99 1.78 2gwhA1 THR 114 H -0.15 0.76 0.39 -0.55 8.28 8.74 2gwhA1 THR 114 HA 0.11 -0.02 0.43 -0.75 4.39 4.16 2gwhA1 THR 114 HB 0.09 0.10 -0.04 -0.04 4.32 4.44 2gwhA1 THR 114 HG23 0.15 0.05 -0.15 -0.04 1.22 1.23 2gwhA1 HIS 115 H 0.14 0.08 0.10 -0.55 8.41 8.19 2gwhA1 HIS 115 HA -0.14 0.45 0.89 -0.75 4.63 5.07 2gwhA1 HIS 115 HB2 -1.97 -0.05 0.03 -0.04 3.26 1.23 2gwhA1 HIS 115 HB3 -0.96 0.03 0.22 -0.04 3.20 2.45 2gwhA1 HIS 115 HD2 -1.48 0.02 -0.06 -0.04 6.97 5.40 2gwhA1 HIS 115 HE1 -0.48 -0.15 -0.13 -0.04 7.75 6.94 2gwhA1 LEU 116 H 0.41 -0.04 -0.06 -0.55 8.37 8.14 2gwhA1 LEU 116 HA 0.71 0.09 0.34 -0.75 4.35 4.74 2gwhA1 LEU 116 HB2 0.43 -0.04 -0.07 -0.04 1.64 1.93 2gwhA1 LEU 116 HB3 0.40 0.15 -0.19 -0.04 1.64 1.95 2gwhA1 LEU 116 HG 0.53 -0.23 0.04 -0.04 1.64 1.94 2gwhA1 LEU 116 HD13 0.42 0.07 -0.07 -0.04 0.93 1.32 2gwhA1 LEU 116 HD23 0.55 0.01 -0.04 -0.04 0.89 1.37 2gwhA1 PRO 117 HA -0.02 0.09 0.49 -0.51 4.44 4.49 2gwhA1 PRO 117 HB2 0.09 -0.10 -0.06 -0.04 2.28 2.17 2gwhA1 PRO 117 HB3 0.26 0.08 0.09 -0.04 2.02 2.41 2gwhA1 PRO 117 HG2 -0.17 -0.04 0.00 -0.04 2.03 1.78 2gwhA1 PRO 117 HG3 0.22 0.11 0.03 -0.04 2.03 2.35 2gwhA1 PRO 117 HD2 0.36 0.02 0.19 -0.04 3.68 4.21 2gwhA1 PRO 117 HD3 0.59 0.30 0.22 -0.04 3.65 4.72 2gwhA1 PHE 118 H -0.22 0.13 0.08 -0.55 8.34 7.78 2gwhA1 PHE 118 HA -0.84 0.14 -0.01 -0.75 4.62 3.16 2gwhA1 PHE 118 HB2 -2.13 -0.01 -0.12 -0.04 3.15 0.86 2gwhA1 PHE 118 HB3 -0.60 -0.05 -0.08 -0.04 3.06 2.29 2gwhA1 PHE 118 HD2 -1.62 -0.03 -0.17 -0.04 7.28 5.42 2gwhA1 PHE 118 HE2 -0.35 0.02 -0.12 -0.04 7.38 6.89 2gwhA1 PHE 118 HZ -0.96 0.04 -0.09 -0.04 7.32 6.28 2gwhA1 HIS 119 H 0.14 0.03 -0.21 -0.55 8.41 7.83 2gwhA1 HIS 119 HA -0.10 0.12 0.39 -0.75 4.63 4.29 2gwhA1 HIS 119 HB2 0.03 0.03 0.06 -0.04 3.26 3.35 2gwhA1 HIS 119 HB3 0.03 -0.02 0.06 -0.04 3.20 3.22 2gwhA1 HIS 119 HD2 0.00 0.02 -0.13 -0.04 6.97 6.81 2gwhA1 HIS 119 HE1 0.08 -0.01 -0.05 -0.04 7.75 7.73 2gwhA1 LEU 120 H -0.25 0.39 -0.50 -0.55 8.37 7.46 2gwhA1 LEU 120 HA 0.39 0.17 0.71 -0.75 4.35 4.87 2gwhA1 LEU 120 HB2 0.10 0.05 -0.03 -0.04 1.64 1.71 2gwhA1 LEU 120 HB3 0.45 -0.05 0.08 -0.04 1.64 2.07 2gwhA1 LEU 120 HG -0.78 -0.11 -0.16 -0.04 1.64 0.55 2gwhA1 LEU 120 HD13 -0.22 0.02 -0.02 -0.04 0.93 0.66 2gwhA1 LEU 120 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.74 2gwhA1 LEU 121 H -0.11 0.36 -0.40 -0.55 8.37 7.68 2gwhA1 LEU 121 HA 0.14 -0.01 0.27 -0.75 4.35 3.99 2gwhA1 LEU 121 HB2 -0.24 -0.03 -0.05 -0.04 1.64 1.29 2gwhA1 LEU 121 HB3 -0.49 0.04 -0.04 -0.04 1.64 1.11 2gwhA1 LEU 121 HG -0.04 0.14 -0.26 -0.04 1.64 1.45 2gwhA1 LEU 121 HD13 0.36 -0.02 -0.13 -0.04 0.93 1.10 2gwhA1 LEU 121 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.61 2gwhA1 PRO 122 HA -0.89 0.19 0.55 -0.51 4.44 3.77 2gwhA1 PRO 122 HB2 -0.01 -0.18 0.11 -0.04 2.28 2.15 2gwhA1 PRO 122 HB3 -0.20 0.27 0.17 -0.04 2.02 2.23 2gwhA1 PRO 122 HG2 -0.06 -0.06 0.04 -0.04 2.03 1.91 2gwhA1 PRO 122 HG3 -0.14 0.07 -0.07 -0.04 2.03 1.85 2gwhA1 PRO 122 HD2 0.04 -0.01 0.12 -0.04 3.68 3.79 2gwhA1 PRO 122 HD3 0.13 0.17 0.19 -0.04 3.65 4.09 2gwhA1 PRO 123 HA -0.30 0.07 0.34 -0.51 4.44 4.04 2gwhA1 PRO 123 HB2 -0.23 -0.02 -0.01 -0.04 2.28 1.98 2gwhA1 PRO 123 HB3 -0.27 0.04 0.12 -0.04 2.02 1.88 2gwhA1 PRO 123 HG2 -0.61 0.02 0.11 -0.04 2.03 1.52 2gwhA1 PRO 123 HG3 -0.64 0.00 0.09 -0.04 2.03 1.44 2gwhA1 PRO 123 HD2 -1.82 0.36 0.35 -0.04 3.68 2.53 2gwhA1 PRO 123 HD3 -2.49 0.20 0.22 -0.04 3.65 1.54 2gwhA1 SER 124 H -0.29 0.29 -0.24 -0.55 8.46 7.68 2gwhA1 SER 124 HA -0.12 0.01 0.44 -0.75 4.49 4.07 2gwhA1 SER 124 HB2 -0.19 0.11 0.16 -0.04 3.95 3.99 2gwhA1 SER 124 HB3 -0.16 0.17 0.05 -0.04 3.93 3.95 2gwhA1 LEU 125 H -0.04 0.45 -0.31 -0.55 8.37 7.93 2gwhA1 LEU 125 HA 0.06 0.02 0.26 -0.75 4.35 3.94 2gwhA1 LEU 125 HB2 0.04 0.15 -0.06 -0.04 1.64 1.73 2gwhA1 LEU 125 HB3 0.12 0.01 -0.12 -0.04 1.64 1.61 2gwhA1 LEU 125 HG 0.25 -0.05 -0.09 -0.04 1.64 1.70 2gwhA1 LEU 125 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2gwhA1 LEU 125 HD23 0.24 -0.01 -0.13 -0.04 0.89 0.96 2gwhA1 LEU 126 H -0.06 0.30 -0.33 -0.55 8.37 7.73 2gwhA1 LEU 126 HA 0.08 0.12 0.68 -0.75 4.35 4.48 2gwhA1 LEU 126 HB2 -0.05 0.10 0.10 -0.04 1.64 1.75 2gwhA1 LEU 126 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 2gwhA1 LEU 126 HG -0.17 0.00 -0.12 -0.04 1.64 1.31 2gwhA1 LEU 126 HD13 -0.34 0.00 -0.05 -0.04 0.93 0.50 2gwhA1 LEU 126 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.63 2gwhA1 GLU 127 H -0.04 0.56 0.08 -0.55 8.60 8.65 2gwhA1 GLU 127 HA 0.01 0.02 0.41 -0.75 4.29 3.98 2gwhA1 GLU 127 HB2 -0.06 0.01 0.17 -0.04 2.09 2.17 2gwhA1 GLU 127 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.90 2gwhA1 GLU 127 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 2gwhA1 GLU 127 HG3 -0.04 0.03 0.01 -0.04 2.34 2.31 2gwhA1 LYS 128 H -0.01 0.57 -0.19 -0.55 8.42 8.24 2gwhA1 LYS 128 HA -0.01 0.06 0.42 -0.75 4.32 4.04 2gwhA1 LYS 128 HB2 -0.00 0.05 -0.14 -0.04 1.87 1.73 2gwhA1 LYS 128 HB3 -0.01 -0.08 -0.18 -0.04 1.79 1.48 2gwhA1 LYS 128 HG2 -0.05 -0.05 -0.03 -0.04 1.46 1.29 2gwhA1 LYS 128 HG3 -0.07 -0.03 -0.23 -0.04 1.46 1.10 2gwhA1 LYS 128 HD2 -0.04 -0.06 -0.09 -0.04 1.69 1.46 2gwhA1 LYS 128 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.55 2gwhA1 LYS 128 HE2 -0.08 0.11 -0.00 -0.04 2.99 2.97 2gwhA1 LYS 128 HE3 -0.05 -0.05 -0.01 -0.04 2.99 2.84 2gwhA1 ASN 129 H 0.04 0.28 -0.87 -0.55 8.53 7.44 2gwhA1 ASN 129 HA 0.09 0.02 0.30 -0.75 4.76 4.42 2gwhA1 ASN 129 HB2 0.04 0.01 -0.09 -0.04 2.88 2.79 2gwhA1 ASN 129 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 2gwhA1 ASN 129 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 2gwhA1 ASN 129 HD22 0.02 0.00 0.06 -0.04 7.74 7.78 2gwhA1 CYS 130 H 0.07 0.21 -0.17 -0.55 8.50 8.05 2gwhA1 CYS 130 HA 0.04 0.22 0.40 -0.75 4.58 4.49 2gwhA1 CYS 130 HB2 0.11 -0.08 -0.05 -0.04 2.97 2.91 2gwhA1 CYS 130 HB3 0.08 0.15 -0.05 -0.04 2.97 3.11 2gwhA1 LYS 131 H 0.01 0.24 0.27 -0.55 8.42 8.38 2gwhA1 LYS 131 HA 0.13 0.15 0.70 -0.75 4.32 4.55 2gwhA1 LYS 131 HB2 -0.09 -0.01 0.23 -0.04 1.87 1.96 2gwhA1 LYS 131 HB3 -0.28 -0.07 0.01 -0.04 1.79 1.41 2gwhA1 LYS 131 HG2 -0.45 -0.01 0.08 -0.04 1.46 1.05 2gwhA1 LYS 131 HG3 -0.17 0.04 0.14 -0.04 1.46 1.43 2gwhA1 LYS 131 HD2 -0.75 -0.04 -0.01 -0.04 1.69 0.84 2gwhA1 LYS 131 HD3 -0.44 0.05 0.08 -0.04 1.68 1.32 2gwhA1 LYS 131 HE2 -0.15 -0.07 0.06 -0.04 2.99 2.79 2gwhA1 LYS 131 HE3 -0.18 0.13 0.12 -0.04 2.99 3.01 2gwhA1 ILE 132 H 0.39 0.77 0.43 -0.55 8.25 9.29 2gwhA1 ILE 132 HA 0.15 0.17 1.05 -0.75 4.18 4.80 2gwhA1 ILE 132 HB 0.29 -0.04 -0.03 -0.04 1.89 2.07 2gwhA1 ILE 132 HG12 0.21 -0.07 -0.23 -0.04 1.49 1.36 2gwhA1 ILE 132 HG13 0.22 0.26 -0.45 -0.04 1.21 1.20 2gwhA1 ILE 132 HG23 0.14 -0.04 -0.30 -0.04 0.93 0.68 2gwhA1 ILE 132 HD13 0.38 -0.03 -0.23 -0.04 0.88 0.96 2gwhA1 ILE 133 H 0.03 0.81 0.33 -0.55 8.25 8.87 2gwhA1 ILE 133 HA -0.12 0.20 1.02 -0.75 4.18 4.53 2gwhA1 ILE 133 HB -0.08 -0.04 0.19 -0.04 1.89 1.91 2gwhA1 ILE 133 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.38 2gwhA1 ILE 133 HG13 0.17 0.05 -0.20 -0.04 1.21 1.20 2gwhA1 ILE 133 HG23 -0.17 -0.03 -0.14 -0.04 0.93 0.55 2gwhA1 ILE 133 HD13 0.09 0.02 -0.14 -0.04 0.88 0.81 2gwhA1 TYR 134 H -0.12 0.64 0.25 -0.55 8.29 8.51 2gwhA1 TYR 134 HA -0.48 0.37 1.04 -0.75 4.56 4.73 2gwhA1 TYR 134 HB2 -0.45 0.01 -0.09 -0.04 3.06 2.49 2gwhA1 TYR 134 HB3 -0.53 -0.05 0.02 -0.04 2.98 2.39 2gwhA1 TYR 134 HD2 -1.70 -0.03 -0.28 -0.04 7.15 5.10 2gwhA1 TYR 134 HE2 -0.49 -0.05 -0.26 -0.04 6.85 6.01 2gwhA1 VAL 135 H -0.94 0.52 0.26 -0.55 8.24 7.53 2gwhA1 VAL 135 HA -0.47 0.25 1.01 -0.75 4.13 4.16 2gwhA1 VAL 135 HB -0.30 -0.08 -0.13 -0.04 2.12 1.56 2gwhA1 VAL 135 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 2gwhA1 VAL 135 HG23 -0.28 0.02 -0.29 -0.04 0.95 0.36 2gwhA1 ALA 136 H -0.39 0.67 0.34 -0.55 8.40 8.48 2gwhA1 ALA 136 HA 0.04 0.11 0.88 -0.75 4.34 4.62 2gwhA1 ALA 136 HB3 0.31 0.02 0.01 -0.04 1.41 1.71 2gwhA1 ARG 137 H 0.45 0.32 0.19 -0.55 8.46 8.88 2gwhA1 ARG 137 HA 0.37 -0.05 0.93 -0.75 4.34 4.83 2gwhA1 ARG 137 HB2 0.08 0.23 -0.05 -0.04 1.90 2.12 2gwhA1 ARG 137 HB3 0.09 0.04 0.02 -0.04 1.80 1.90 2gwhA1 ARG 137 HG2 -0.15 0.04 -0.05 -0.04 1.67 1.48 2gwhA1 ARG 137 HG3 -0.17 -0.14 0.12 -0.04 1.67 1.44 2gwhA1 ARG 137 HD2 -0.59 0.09 -0.03 -0.04 3.22 2.64 2gwhA1 ARG 137 HD3 -0.28 0.09 -0.09 -0.04 3.22 2.90 2gwhA1 ASN 138 H 0.20 0.05 0.18 -0.55 8.53 8.42 2gwhA1 ASN 138 HA -0.49 0.20 0.52 -0.75 4.76 4.25 2gwhA1 ASN 138 HB2 -0.02 0.10 0.24 -0.04 2.88 3.15 2gwhA1 ASN 138 HB3 -0.11 -0.10 0.23 -0.04 2.79 2.76 2gwhA1 ASN 138 HD21 -0.69 0.15 0.12 -0.04 7.03 6.56 2gwhA1 ASN 138 HD22 -0.33 -0.01 0.14 -0.04 7.74 7.51 2gwhA1 PRO 139 HA -1.17 0.16 0.28 -0.51 4.44 3.20 2gwhA1 PRO 139 HB2 -0.95 0.05 -0.02 -0.04 2.28 1.32 2gwhA1 PRO 139 HB3 -3.92 0.09 0.09 -0.04 2.02 -1.77 2gwhA1 PRO 139 HG2 -0.91 0.01 0.05 -0.04 2.03 1.14 2gwhA1 PRO 139 HG3 -0.75 0.13 0.04 -0.04 2.03 1.41 2gwhA1 PRO 139 HD2 -1.03 0.06 0.20 -0.04 3.68 2.87 2gwhA1 PRO 139 HD3 -1.36 0.23 0.21 -0.04 3.65 2.69 2gwhA1 LYS 140 H -1.01 0.13 -0.21 -0.55 8.42 6.77 2gwhA1 LYS 140 HA -0.68 0.18 0.50 -0.75 4.32 3.56 2gwhA1 LYS 140 HB2 -1.95 -0.07 0.09 -0.04 1.87 -0.11 2gwhA1 LYS 140 HB3 -1.92 0.02 0.01 -0.04 1.79 -0.13 2gwhA1 LYS 140 HG2 -1.82 0.06 -0.01 -0.04 1.46 -0.36 2gwhA1 LYS 140 HG3 -1.59 -0.04 0.01 -0.04 1.46 -0.20 2gwhA1 LYS 140 HD2 -2.29 0.02 0.03 -0.04 1.69 -0.59 2gwhA1 LYS 140 HD3 -2.81 -0.00 -0.01 -0.04 1.68 -1.19 2gwhA1 LYS 140 HE2 -0.69 -0.01 -0.01 -0.04 2.99 2.23 2gwhA1 LYS 140 HE3 -0.65 -0.03 -0.02 -0.04 2.99 2.25 2gwhA1 ASP 141 H -0.46 0.10 -0.09 -0.55 8.40 7.40 2gwhA1 ASP 141 HA -0.02 0.00 0.49 -0.75 4.63 4.36 2gwhA1 ASP 141 HB2 -0.16 0.11 0.11 -0.04 2.71 2.73 2gwhA1 ASP 141 HB3 -0.14 0.13 0.03 -0.04 2.70 2.68 2gwhA1 ASN 142 H -0.32 0.39 -0.36 -0.55 8.53 7.69 2gwhA1 ASN 142 HA -0.08 0.09 0.34 -0.75 4.76 4.36 2gwhA1 ASN 142 HB2 -0.11 0.09 -0.10 -0.04 2.88 2.72 2gwhA1 ASN 142 HB3 -0.17 0.07 0.01 -0.04 2.79 2.66 2gwhA1 ASN 142 HD21 0.18 0.68 0.03 -0.04 7.03 7.88 2gwhA1 ASN 142 HD22 0.24 -0.16 0.00 -0.04 7.74 7.78 2gwhA1 MET 143 H -0.40 0.49 -0.19 -0.55 8.47 7.82 2gwhA1 MET 143 HA -0.56 0.06 0.41 -0.75 4.52 3.68 2gwhA1 MET 143 HB2 -1.27 0.07 0.15 -0.04 2.15 1.06 2gwhA1 MET 143 HB3 -0.10 0.05 0.18 -0.04 2.03 2.11 2gwhA1 MET 143 HG2 0.09 -0.03 -0.24 -0.04 2.63 2.40 2gwhA1 MET 143 HG3 -0.73 0.02 0.00 -0.04 2.56 1.81 2gwhA1 MET 143 HE3 -0.32 0.02 0.02 -0.04 2.10 1.78 2gwhA1 VAL 144 H 0.05 0.39 -0.23 -0.55 8.24 7.91 2gwhA1 VAL 144 HA 0.19 0.04 0.35 -0.75 4.13 3.96 2gwhA1 VAL 144 HB -0.05 0.00 0.12 -0.04 2.12 2.15 2gwhA1 VAL 144 HG13 -0.44 0.00 -0.20 -0.04 0.97 0.29 2gwhA1 VAL 144 HG23 -0.05 0.02 0.00 -0.04 0.95 0.88 2gwhA1 SER 145 H 0.01 0.58 -0.11 -0.55 8.46 8.39 2gwhA1 SER 145 HA 0.05 -0.01 0.43 -0.75 4.49 4.21 2gwhA1 SER 145 HB2 -0.10 -0.01 0.15 -0.04 3.95 3.95 2gwhA1 SER 145 HB3 -0.06 0.13 0.14 -0.04 3.93 4.10 2gwhA1 TYR 146 H 0.27 0.55 -0.24 -0.55 8.29 8.32 2gwhA1 TYR 146 HA 0.16 -0.02 0.33 -0.75 4.56 4.28 2gwhA1 TYR 146 HB2 0.30 0.18 0.08 -0.04 3.06 3.58 2gwhA1 TYR 146 HB3 0.53 0.04 0.05 -0.04 2.98 3.55 2gwhA1 TYR 146 HD2 0.48 -0.04 0.01 -0.04 7.15 7.56 2gwhA1 TYR 146 HE2 0.18 0.07 -0.04 -0.04 6.85 7.03 2gwhA1 TYR 147 H 0.30 0.59 -0.13 -0.55 8.29 8.50 2gwhA1 TYR 147 HA -1.07 0.02 0.39 -0.75 4.56 3.14 2gwhA1 TYR 147 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 2gwhA1 TYR 147 HB3 -0.05 0.12 0.20 -0.04 2.98 3.21 2gwhA1 TYR 147 HD2 -0.75 0.03 -0.04 -0.04 7.15 6.34 2gwhA1 TYR 147 HE2 -0.04 0.08 -0.19 -0.04 6.85 6.66 2gwhA1 HIS 148 H 0.00 0.49 -0.10 -0.55 8.41 8.26 2gwhA1 HIS 148 HA -0.34 0.02 0.36 -0.75 4.63 3.93 2gwhA1 HIS 148 HB2 -0.00 0.07 0.10 -0.04 3.26 3.39 2gwhA1 HIS 148 HB3 -0.03 0.02 -0.01 -0.04 3.20 3.13 2gwhA1 HIS 148 HD2 -0.03 -0.00 -0.09 -0.04 6.97 6.81 2gwhA1 HIS 148 HE1 0.21 -0.01 -0.02 -0.04 7.75 7.89 2gwhA1 PHE 149 H 0.22 0.46 -0.20 -0.55 8.34 8.27 2gwhA1 PHE 149 HA -0.04 0.02 0.46 -0.75 4.62 4.30 2gwhA1 PHE 149 HB2 -0.05 0.09 0.12 -0.04 3.15 3.26 2gwhA1 PHE 149 HB3 0.16 0.10 0.12 -0.04 3.06 3.40 2gwhA1 PHE 149 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.24 2gwhA1 PHE 149 HE2 0.16 -0.02 -0.05 -0.04 7.38 7.43 2gwhA1 PHE 149 HZ 0.13 -0.03 -0.05 -0.04 7.32 7.34 2gwhA1 GLN 150 H 0.01 0.57 -0.14 -0.55 8.47 8.37 2gwhA1 GLN 150 HA -0.12 0.06 0.45 -0.75 4.36 3.99 2gwhA1 GLN 150 HB2 -0.24 0.04 0.14 -0.04 2.15 2.05 2gwhA1 GLN 150 HB3 -0.08 0.23 0.03 -0.04 2.02 2.16 2gwhA1 GLN 150 HG2 0.06 -0.08 -0.02 -0.04 2.40 2.32 2gwhA1 GLN 150 HG3 0.05 0.13 0.04 -0.04 2.39 2.57 2gwhA1 GLN 150 HE21 0.12 -0.10 -0.15 -0.04 6.97 6.80 2gwhA1 GLN 150 HE22 0.02 0.55 -0.19 -0.04 7.69 8.03 2gwhA1 ARG 151 H -0.25 0.31 -0.20 -0.55 8.46 7.77 2gwhA1 ARG 151 HA -0.15 0.00 0.51 -0.75 4.34 3.95 2gwhA1 ARG 151 HB2 -0.15 0.18 0.14 -0.04 1.90 2.02 2gwhA1 ARG 151 HB3 -0.12 -0.07 -0.01 -0.04 1.80 1.56 2gwhA1 ARG 151 HG2 -0.34 -0.05 0.03 -0.04 1.67 1.26 2gwhA1 ARG 151 HG3 -0.78 0.24 0.02 -0.04 1.67 1.12 2gwhA1 ARG 151 HD2 -0.74 -0.10 -0.07 -0.04 3.22 2.28 2gwhA1 ARG 151 HD3 -0.40 -0.04 -0.06 -0.04 3.22 2.67 2gwhA1 MET 152 H -0.11 0.37 -0.24 -0.55 8.47 7.95 2gwhA1 MET 152 HA -0.07 0.07 0.68 -0.75 4.52 4.45 2gwhA1 MET 152 HB2 -0.07 0.02 0.11 -0.04 2.15 2.17 2gwhA1 MET 152 HB3 -0.03 -0.12 0.04 -0.04 2.03 1.88 2gwhA1 MET 152 HG2 0.05 0.03 -0.14 -0.04 2.63 2.53 2gwhA1 MET 152 HG3 -0.05 0.16 0.16 -0.04 2.56 2.80 2gwhA1 MET 152 HE3 -0.22 -0.02 -0.23 -0.04 2.10 1.58 2gwhA1 ASN 153 H -0.23 0.44 -0.07 -0.55 8.53 8.13 2gwhA1 ASN 153 HA -0.17 0.25 0.98 -0.75 4.76 5.06 2gwhA1 ASN 153 HB2 -0.78 -0.05 0.02 -0.04 2.88 2.03 2gwhA1 ASN 153 HB3 -0.64 0.07 0.12 -0.04 2.79 2.31 2gwhA1 ASN 153 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.86 2gwhA1 ASN 153 HD22 -1.00 0.00 -0.06 -0.04 7.74 6.63 2gwhA1 LYS 154 H -0.07 0.76 0.37 -0.55 8.42 8.93 2gwhA1 LYS 154 HA -0.05 0.23 0.38 -0.75 4.32 4.12 2gwhA1 LYS 154 HB2 -0.02 0.04 0.22 -0.04 1.87 2.07 2gwhA1 LYS 154 HB3 -0.02 -0.04 0.20 -0.04 1.79 1.89 2gwhA1 LYS 154 HG2 -0.04 0.14 0.03 -0.04 1.46 1.54 2gwhA1 LYS 154 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2gwhA1 LYS 154 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 2gwhA1 LYS 154 HD3 -0.04 0.06 -0.10 -0.04 1.68 1.56 2gwhA1 LYS 154 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2gwhA1 LYS 154 HE3 -0.05 0.06 -0.25 -0.04 2.99 2.70 2gwhA1 ALA 155 H -0.04 0.07 -0.19 -0.55 8.40 7.69 2gwhA1 ALA 155 HA 0.01 0.00 0.68 -0.75 4.34 4.28 2gwhA1 ALA 155 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 2gwhA1 LEU 156 H -0.04 0.40 -0.29 -0.55 8.37 7.89 2gwhA1 LEU 156 HA 0.04 0.08 0.78 -0.75 4.35 4.49 2gwhA1 LEU 156 HB2 -0.03 0.22 0.06 -0.04 1.64 1.84 2gwhA1 LEU 156 HB3 0.08 0.00 0.05 -0.04 1.64 1.74 2gwhA1 LEU 156 HG 0.10 -0.14 -0.23 -0.04 1.64 1.33 2gwhA1 LEU 156 HD13 0.17 0.00 -0.11 -0.04 0.93 0.95 2gwhA1 LEU 156 HD23 0.38 -0.01 -0.07 -0.04 0.89 1.14 2gwhA1 PRO 157 HA -0.01 0.06 0.39 -0.51 4.44 4.38 2gwhA1 PRO 157 HB2 0.02 0.09 -0.09 -0.04 2.28 2.26 2gwhA1 PRO 157 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 2gwhA1 PRO 157 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.98 2gwhA1 PRO 157 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.97 2gwhA1 PRO 157 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 2gwhA1 PRO 157 HD3 0.01 0.09 0.15 -0.04 3.65 3.85 2gwhA1 ALA 158 H 0.00 0.04 0.15 -0.55 8.40 8.05 2gwhA1 ALA 158 HA -0.02 0.26 0.54 -0.75 4.34 4.37 2gwhA1 ALA 158 HB3 0.01 -0.02 0.11 -0.04 1.41 1.46 2gwhA1 PRO 159 HA 0.21 0.10 0.39 -0.51 4.44 4.63 2gwhA1 PRO 159 HB2 0.05 -0.08 -0.05 -0.04 2.28 2.16 2gwhA1 PRO 159 HB3 -0.31 0.04 0.07 -0.04 2.02 1.78 2gwhA1 PRO 159 HG2 -0.06 0.10 0.01 -0.04 2.03 2.05 2gwhA1 PRO 159 HG3 -0.32 0.07 -0.05 -0.04 2.03 1.68 2gwhA1 PRO 159 HD2 -0.03 0.01 0.15 -0.04 3.68 3.77 2gwhA1 PRO 159 HD3 -0.09 0.39 -0.05 -0.04 3.65 3.87 2gwhA1 GLY 160 H 0.07 0.07 -0.31 -0.55 8.43 7.71 2gwhA1 GLY 160 HA2 0.08 0.02 0.24 -0.51 4.01 3.84 2gwhA1 GLY 160 HA3 0.11 0.06 0.66 -0.51 4.01 4.33 2gwhA1 THR 161 H 0.10 0.05 0.13 -0.55 8.28 8.02 2gwhA1 THR 161 HA 0.19 0.21 0.56 -0.75 4.39 4.59 2gwhA1 THR 161 HB 0.11 -0.02 0.16 -0.04 4.32 4.53 2gwhA1 THR 161 HG23 0.07 0.05 0.06 -0.04 1.22 1.36 2gwhA1 TRP 162 H 0.28 0.21 0.14 -0.55 7.97 8.05 2gwhA1 TRP 162 HA -0.50 0.15 0.40 -0.75 4.62 3.92 2gwhA1 TRP 162 HB2 -0.41 0.10 0.11 -0.04 3.23 2.99 2gwhA1 TRP 162 HB3 -0.12 -0.03 0.13 -0.04 3.23 3.17 2gwhA1 TRP 162 HD1 -0.13 -0.04 -0.09 -0.04 7.22 6.93 2gwhA1 TRP 162 HE1 -0.24 -0.07 -0.08 -0.04 10.20 9.78 2gwhA1 TRP 162 HE3 -1.65 0.05 -0.02 -0.04 7.59 5.93 2gwhA1 TRP 162 HZ2 -0.45 -0.05 -0.17 -0.04 7.44 6.73 2gwhA1 TRP 162 HZ3 -0.17 0.07 -0.15 -0.04 7.13 6.84 2gwhA1 TRP 162 HH2 0.08 -0.03 -0.13 -0.04 7.19 7.07 2gwhA1 GLU 163 H 0.06 0.08 -0.16 -0.55 8.60 8.03 2gwhA1 GLU 163 HA -0.31 0.07 0.38 -0.75 4.29 3.67 2gwhA1 GLU 163 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.08 2gwhA1 GLU 163 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 2gwhA1 GLU 163 HG2 0.01 0.05 0.03 -0.04 2.34 2.40 2gwhA1 GLU 163 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2gwhA1 GLU 164 H -0.01 0.03 -0.27 -0.55 8.60 7.79 2gwhA1 GLU 164 HA -0.03 0.07 0.52 -0.75 4.29 4.10 2gwhA1 GLU 164 HB2 0.05 -0.03 0.19 -0.04 2.09 2.27 2gwhA1 GLU 164 HB3 0.03 0.12 0.01 -0.04 1.99 2.11 2gwhA1 GLU 164 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 2gwhA1 GLU 164 HG3 0.01 -0.08 0.02 -0.04 2.34 2.24 2gwhA1 TYR 165 H 0.06 0.63 -0.09 -0.55 8.29 8.34 2gwhA1 TYR 165 HA -0.05 0.08 0.41 -0.75 4.56 4.25 2gwhA1 TYR 165 HB2 0.12 0.24 -0.02 -0.04 3.06 3.36 2gwhA1 TYR 165 HB3 -0.28 -0.04 0.03 -0.04 2.98 2.64 2gwhA1 TYR 165 HD2 -0.07 0.07 -0.06 -0.04 7.15 7.05 2gwhA1 TYR 165 HE2 0.03 0.07 -0.04 -0.04 6.85 6.88 2gwhA1 PHE 166 H -0.50 0.62 -0.21 -0.55 8.34 7.70 2gwhA1 PHE 166 HA -0.65 -0.01 0.41 -0.75 4.62 3.61 2gwhA1 PHE 166 HB2 -1.37 0.00 0.08 -0.04 3.15 1.82 2gwhA1 PHE 166 HB3 -0.61 0.14 0.12 -0.04 3.06 2.67 2gwhA1 PHE 166 HD2 -0.57 0.03 -0.10 -0.04 7.28 6.60 2gwhA1 PHE 166 HE2 -0.16 -0.00 -0.06 -0.04 7.38 7.11 2gwhA1 PHE 166 HZ 0.11 0.07 0.04 -0.04 7.32 7.50 2gwhA1 GLU 167 H -0.08 0.37 -0.27 -0.55 8.60 8.07 2gwhA1 GLU 167 HA -0.15 0.01 0.41 -0.75 4.29 3.81 2gwhA1 GLU 167 HB2 -0.04 0.18 0.18 -0.04 2.09 2.37 2gwhA1 GLU 167 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 2gwhA1 GLU 167 HG2 0.11 0.06 0.07 -0.04 2.34 2.54 2gwhA1 GLU 167 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2gwhA1 THR 168 H -0.18 0.51 -0.08 -0.55 8.28 7.99 2gwhA1 THR 168 HA -0.11 0.00 0.38 -0.75 4.39 3.91 2gwhA1 THR 168 HB -0.33 0.08 0.13 -0.04 4.32 4.16 2gwhA1 THR 168 HG23 -0.09 -0.02 -0.19 -0.04 1.22 0.88 2gwhA1 PHE 169 H -0.38 0.73 -0.12 -0.55 8.34 8.02 2gwhA1 PHE 169 HA -0.21 0.01 0.34 -0.75 4.62 4.01 2gwhA1 PHE 169 HB2 -0.74 0.07 0.08 -0.04 3.15 2.52 2gwhA1 PHE 169 HB3 -0.41 0.07 0.14 -0.04 3.06 2.82 2gwhA1 PHE 169 HD2 0.03 0.05 -0.17 -0.04 7.28 7.15 2gwhA1 PHE 169 HE2 0.28 0.01 -0.07 -0.04 7.38 7.55 2gwhA1 PHE 169 HZ -0.05 -0.04 -0.04 -0.04 7.32 7.16 2gwhA1 LEU 170 H -0.20 0.57 -0.13 -0.55 8.37 8.07 2gwhA1 LEU 170 HA 0.05 -0.05 0.34 -0.75 4.35 3.93 2gwhA1 LEU 170 HB2 -0.55 0.14 0.17 -0.04 1.64 1.35 2gwhA1 LEU 170 HB3 -0.21 0.09 0.12 -0.04 1.64 1.60 2gwhA1 LEU 170 HG -0.17 0.01 -0.01 -0.04 1.64 1.43 2gwhA1 LEU 170 HD13 -0.29 -0.02 0.02 -0.04 0.93 0.59 2gwhA1 LEU 170 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 2gwhA1 ALA 171 H -0.11 0.44 -0.36 -0.55 8.40 7.82 2gwhA1 ALA 171 HA -0.07 0.09 0.53 -0.75 4.34 4.13 2gwhA1 ALA 171 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.41 2gwhA1 GLY 172 H -0.09 0.45 -0.38 -0.55 8.43 7.85 2gwhA1 GLY 172 HA2 -0.04 0.01 0.17 -0.51 4.01 3.64 2gwhA1 GLY 172 HA3 0.02 0.01 0.49 -0.51 4.01 4.03 2gwhA1 LYS 173 H -0.06 0.43 -0.15 -0.55 8.42 8.08 2gwhA1 LYS 173 HA 0.04 0.10 0.45 -0.75 4.32 4.16 2gwhA1 LYS 173 HB2 -0.04 0.02 0.11 -0.04 1.87 1.92 2gwhA1 LYS 173 HB3 0.01 -0.04 0.16 -0.04 1.79 1.87 2gwhA1 LYS 173 HG2 0.08 -0.00 -0.06 -0.04 1.46 1.44 2gwhA1 LYS 173 HG3 0.01 0.06 -0.16 -0.04 1.46 1.33 2gwhA1 LYS 173 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2gwhA1 LYS 173 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2gwhA1 LYS 173 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2gwhA1 LYS 173 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 2gwhA1 VAL 174 H -0.01 0.27 -0.76 -0.55 8.24 7.20 2gwhA1 VAL 174 HA -0.04 0.17 0.76 -0.75 4.13 4.27 2gwhA1 VAL 174 HB -0.15 0.03 0.02 -0.04 2.12 1.97 2gwhA1 VAL 174 HG13 -0.17 -0.01 -0.28 -0.04 0.97 0.48 2gwhA1 VAL 174 HG23 0.07 0.00 -0.16 -0.04 0.95 0.82 2gwhA1 CYS 175 H 0.07 0.13 0.06 -0.55 8.50 8.21 2gwhA1 CYS 175 HA -0.14 0.10 0.46 -0.75 4.58 4.25 2gwhA1 CYS 175 HB2 0.42 -0.02 0.06 -0.04 2.97 3.38 2gwhA1 CYS 175 HB3 -0.47 0.04 -0.01 -0.04 2.97 2.49 2gwhA1 TRP 176 H -0.25 0.55 0.28 -0.55 7.97 8.00 2gwhA1 TRP 176 HA 0.15 -0.01 0.34 -0.75 4.62 4.35 2gwhA1 TRP 176 HB2 -0.06 0.19 0.18 -0.04 3.23 3.50 2gwhA1 TRP 176 HB3 0.17 0.06 0.20 -0.04 3.23 3.61 2gwhA1 TRP 176 HD1 0.30 0.07 -0.24 -0.04 7.22 7.31 2gwhA1 TRP 176 HE1 0.31 -0.10 -0.11 -0.04 10.20 10.26 2gwhA1 TRP 176 HE3 0.13 0.18 -0.35 -0.04 7.59 7.51 2gwhA1 TRP 176 HZ2 0.24 -0.06 -0.09 -0.04 7.44 7.49 2gwhA1 TRP 176 HZ3 0.26 0.02 -0.07 -0.04 7.13 7.29 2gwhA1 TRP 176 HH2 0.34 -0.01 -0.06 -0.04 7.19 7.42 2gwhA1 GLY 177 H 0.21 0.44 -0.31 -0.55 8.43 8.21 2gwhA1 GLY 177 HA2 0.15 0.29 0.46 -0.51 4.01 4.39 2gwhA1 GLY 177 HA3 0.24 -0.01 0.39 -0.51 4.01 4.12 2gwhA1 SER 178 H 0.18 0.13 0.23 -0.55 8.46 8.46 2gwhA1 SER 178 HA 0.08 0.07 0.48 -0.75 4.49 4.36 2gwhA1 SER 178 HB2 0.08 0.18 0.15 -0.04 3.95 4.33 2gwhA1 SER 178 HB3 0.12 0.02 0.24 -0.04 3.93 4.27 2gwhA1 TRP 179 H -0.08 0.26 0.25 -0.55 7.97 7.86 2gwhA1 TRP 179 HA -1.12 0.12 0.53 -0.75 4.62 3.39 2gwhA1 TRP 179 HB2 -0.76 0.10 0.14 -0.04 3.23 2.66 2gwhA1 TRP 179 HB3 -0.38 -0.01 0.14 -0.04 3.23 2.94 2gwhA1 TRP 179 HD1 -0.52 0.07 0.02 -0.04 7.22 6.74 2gwhA1 TRP 179 HE1 -0.04 0.03 0.03 -0.04 10.20 10.18 2gwhA1 TRP 179 HE3 -1.12 -0.01 -0.13 -0.04 7.59 6.30 2gwhA1 TRP 179 HZ2 -0.46 0.06 -0.02 -0.04 7.44 6.99 2gwhA1 TRP 179 HZ3 0.09 0.05 -0.05 -0.04 7.13 7.19 2gwhA1 TRP 179 HH2 -0.11 0.02 -0.06 -0.04 7.19 7.01 2gwhA1 HIS 180 H 0.33 0.16 -0.10 -0.55 8.41 8.26 2gwhA1 HIS 180 HA -0.32 0.04 0.30 -0.75 4.63 3.90 2gwhA1 HIS 180 HB2 0.01 0.00 0.04 -0.04 3.26 3.28 2gwhA1 HIS 180 HB3 -0.04 0.11 -0.05 -0.04 3.20 3.17 2gwhA1 HIS 180 HD2 0.02 0.03 -0.00 -0.04 6.97 6.97 2gwhA1 HIS 180 HE1 0.00 0.05 0.04 -0.04 7.75 7.79 2gwhA1 GLU 181 H 0.11 0.09 -0.20 -0.55 8.60 8.06 2gwhA1 GLU 181 HA 0.03 0.10 0.45 -0.75 4.29 4.12 2gwhA1 GLU 181 HB2 0.14 0.09 0.14 -0.04 2.09 2.42 2gwhA1 GLU 181 HB3 0.10 -0.00 0.02 -0.04 1.99 2.07 2gwhA1 GLU 181 HG2 0.02 0.05 0.06 -0.04 2.34 2.42 2gwhA1 GLU 181 HG3 0.05 -0.05 0.07 -0.04 2.34 2.36 2gwhA1 HIS 182 H 0.12 0.42 -0.30 -0.55 8.41 8.10 2gwhA1 HIS 182 HA 0.30 -0.05 0.39 -0.75 4.63 4.52 2gwhA1 HIS 182 HB2 0.22 0.26 0.12 -0.04 3.26 3.82 2gwhA1 HIS 182 HB3 -0.11 -0.00 0.20 -0.04 3.20 3.24 2gwhA1 HIS 182 HD2 0.53 0.18 0.01 -0.04 6.97 7.64 2gwhA1 HIS 182 HE1 0.27 -0.08 -0.54 -0.04 7.75 7.35 2gwhA1 VAL 183 H -0.33 0.64 0.06 -0.55 8.24 8.06 2gwhA1 VAL 183 HA 0.26 0.03 0.36 -0.75 4.13 4.02 2gwhA1 VAL 183 HB 0.12 -0.03 -0.01 -0.04 2.12 2.16 2gwhA1 VAL 183 HG13 -0.47 0.01 0.06 -0.04 0.97 0.53 2gwhA1 VAL 183 HG23 -1.04 0.06 -0.01 -0.04 0.95 -0.08 2gwhA1 LYS 184 H -0.08 0.46 -0.25 -0.55 8.42 8.00 2gwhA1 LYS 184 HA 0.09 -0.02 0.45 -0.75 4.32 4.08 2gwhA1 LYS 184 HB2 -0.04 0.20 0.17 -0.04 1.87 2.16 2gwhA1 LYS 184 HB3 0.01 0.03 0.16 -0.04 1.79 1.95 2gwhA1 LYS 184 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 2gwhA1 LYS 184 HG3 0.03 -0.07 0.06 -0.04 1.46 1.43 2gwhA1 LYS 184 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 2gwhA1 LYS 184 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 2gwhA1 LYS 184 HE2 -0.01 0.08 -0.14 -0.04 2.99 2.88 2gwhA1 LYS 184 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 2gwhA1 GLY 185 H 0.06 0.69 -0.02 -0.55 8.43 8.61 2gwhA1 GLY 185 HA2 -0.03 0.04 0.39 -0.51 4.01 3.90 2gwhA1 GLY 185 HA3 -0.02 0.00 0.36 -0.51 4.01 3.85 2gwhA1 TRP 186 H 0.14 0.49 -0.16 -0.55 7.97 7.90 2gwhA1 TRP 186 HA -0.34 0.07 0.51 -0.75 4.62 4.10 2gwhA1 TRP 186 HB2 -0.68 0.10 0.06 -0.04 3.23 2.67 2gwhA1 TRP 186 HB3 -0.93 -0.02 -0.10 -0.04 3.23 2.14 2gwhA1 TRP 186 HD1 -0.34 0.19 -0.01 -0.04 7.22 7.02 2gwhA1 TRP 186 HE1 -0.09 0.29 -0.06 -0.04 10.20 10.30 2gwhA1 TRP 186 HE3 -0.11 -0.02 -0.10 -0.04 7.59 7.32 2gwhA1 TRP 186 HZ2 0.18 0.10 -0.23 -0.04 7.44 7.44 2gwhA1 TRP 186 HZ3 0.21 0.05 -0.19 -0.04 7.13 7.15 2gwhA1 TRP 186 HH2 0.19 0.03 -0.19 -0.04 7.19 7.17 2gwhA1 TRP 187 H 0.33 0.46 -0.21 -0.55 7.97 8.00 2gwhA1 TRP 187 HA -0.31 0.03 0.46 -0.75 4.62 4.05 2gwhA1 TRP 187 HB2 -0.23 0.03 0.10 -0.04 3.23 3.09 2gwhA1 TRP 187 HB3 -0.08 0.10 0.19 -0.04 3.23 3.40 2gwhA1 TRP 187 HD1 -0.07 0.07 -0.11 -0.04 7.22 7.07 2gwhA1 TRP 187 HE1 -0.02 -0.09 -0.02 -0.04 10.20 10.03 2gwhA1 TRP 187 HE3 -2.13 0.02 -0.04 -0.04 7.59 5.40 2gwhA1 TRP 187 HZ2 0.07 -0.03 -0.17 -0.04 7.44 7.26 2gwhA1 TRP 187 HZ3 -0.38 0.04 -0.06 -0.04 7.13 6.68 2gwhA1 TRP 187 HH2 -0.03 0.03 -0.09 -0.04 7.19 7.06 2gwhA1 GLU 188 H 0.08 0.63 -0.05 -0.55 8.60 8.71 2gwhA1 GLU 188 HA -0.13 0.02 0.49 -0.75 4.29 3.91 2gwhA1 GLU 188 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 2gwhA1 GLU 188 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.91 2gwhA1 ALA 189 H -0.32 0.29 -0.46 -0.55 8.40 7.36 2gwhA1 ALA 189 HA -0.29 0.03 0.33 -0.75 4.34 3.67 2gwhA1 ALA 189 HB3 -1.39 0.03 0.03 -0.04 1.41 0.05 2gwhA1 LYS 190 H -0.22 0.33 -0.34 -0.55 8.42 7.64 2gwhA1 LYS 190 HA -0.00 0.02 0.26 -0.75 4.32 3.85 2gwhA1 LYS 190 HB2 -0.07 0.03 0.09 -0.04 1.87 1.87 2gwhA1 LYS 190 HB3 -0.06 0.06 0.12 -0.04 1.79 1.87 2gwhA1 LYS 190 HG2 -0.60 0.18 0.04 -0.04 1.46 1.03 2gwhA1 LYS 190 HG3 -0.38 -0.01 -0.22 -0.04 1.46 0.81 2gwhA1 LYS 190 HD2 -0.42 -0.07 0.02 -0.04 1.69 1.18 2gwhA1 LYS 190 HD3 -1.41 -0.04 0.07 -0.04 1.68 0.26 2gwhA1 LYS 190 HE2 -0.54 0.02 -0.01 -0.04 2.99 2.42 2gwhA1 LYS 190 HE3 -1.06 -0.06 0.00 -0.04 2.99 1.83 2gwhA1 ASP 191 H -0.21 0.23 -0.51 -0.55 8.40 7.35 2gwhA1 ASP 191 HA -0.16 0.04 0.42 -0.75 4.63 4.18 2gwhA1 ASP 191 HB2 -0.14 0.12 0.05 -0.04 2.71 2.70 2gwhA1 ASP 191 HB3 -0.12 -0.06 0.05 -0.04 2.70 2.53 2gwhA1 LYS 192 H -0.11 0.38 -0.19 -0.55 8.42 7.94 2gwhA1 LYS 192 HA -0.15 0.19 0.93 -0.75 4.32 4.54 2gwhA1 LYS 192 HB2 -0.24 -0.03 0.17 -0.04 1.87 1.72 2gwhA1 LYS 192 HB3 -0.14 -0.03 -0.12 -0.04 1.79 1.46 2gwhA1 LYS 192 HG2 -0.11 0.01 -0.00 -0.04 1.46 1.32 2gwhA1 LYS 192 HG3 -0.44 0.07 -0.10 -0.04 1.46 0.96 2gwhA1 LYS 192 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.53 2gwhA1 LYS 192 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 2gwhA1 LYS 192 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2gwhA1 LYS 192 HE3 -0.29 0.05 0.06 -0.04 2.99 2.78 2gwhA1 HIS 193 H -0.01 0.31 -0.04 -0.55 8.41 8.12 2gwhA1 HIS 193 HA 0.05 0.15 0.64 -0.75 4.63 4.72 2gwhA1 HIS 193 HB2 0.04 0.03 -0.12 -0.04 3.26 3.17 2gwhA1 HIS 193 HB3 0.14 -0.04 0.02 -0.04 3.20 3.27 2gwhA1 HIS 193 HD2 0.10 0.02 0.07 -0.04 6.97 7.11 2gwhA1 HIS 193 HE1 0.14 -0.07 -0.07 -0.04 7.75 7.70 2gwhA1 ARG 194 H 0.24 0.20 0.05 -0.55 8.46 8.39 2gwhA1 ARG 194 HA 0.18 0.10 0.39 -0.75 4.34 4.27 2gwhA1 ARG 194 HB2 0.13 -0.03 0.07 -0.04 1.90 2.03 2gwhA1 ARG 194 HB3 0.18 0.24 0.15 -0.04 1.80 2.33 2gwhA1 ARG 194 HG2 0.21 -0.09 0.05 -0.04 1.67 1.80 2gwhA1 ARG 194 HG3 0.14 -0.05 0.01 -0.04 1.67 1.72 2gwhA1 ARG 194 HD2 0.05 0.04 0.02 -0.04 3.22 3.29 2gwhA1 ARG 194 HD3 0.03 0.06 -0.23 -0.04 3.22 3.04 2gwhA1 ILE 195 H 0.13 0.59 0.23 -0.55 8.25 8.65 2gwhA1 ILE 195 HA 0.16 0.30 0.97 -0.75 4.18 4.86 2gwhA1 ILE 195 HB 0.11 0.00 0.04 -0.04 1.89 2.00 2gwhA1 ILE 195 HG12 0.41 0.01 -0.26 -0.04 1.49 1.61 2gwhA1 ILE 195 HG13 0.27 -0.09 -0.56 -0.04 1.21 0.79 2gwhA1 ILE 195 HG23 0.19 -0.04 -0.32 -0.04 0.93 0.72 2gwhA1 ILE 195 HD13 0.24 -0.00 -0.34 -0.04 0.88 0.74 2gwhA1 LEU 196 H -0.33 0.78 0.41 -0.55 8.37 8.67 2gwhA1 LEU 196 HA -0.35 0.14 0.92 -0.75 4.35 4.31 2gwhA1 LEU 196 HB2 -1.99 0.07 0.07 -0.04 1.64 -0.25 2gwhA1 LEU 196 HB3 -0.70 -0.04 0.22 -0.04 1.64 1.07 2gwhA1 LEU 196 HG -0.26 -0.06 -0.30 -0.04 1.64 0.99 2gwhA1 LEU 196 HD13 -0.24 -0.00 -0.00 -0.04 0.93 0.64 2gwhA1 LEU 196 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 2gwhA1 TYR 197 H 0.00 0.22 0.08 -0.55 8.29 8.04 2gwhA1 TYR 197 HA -0.04 0.23 0.85 -0.75 4.56 4.85 2gwhA1 TYR 197 HB2 -0.06 0.05 -0.03 -0.04 3.06 2.98 2gwhA1 TYR 197 HB3 0.00 -0.03 0.14 -0.04 2.98 3.05 2gwhA1 TYR 197 HD2 -0.22 0.04 -0.27 -0.04 7.15 6.67 2gwhA1 TYR 197 HE2 -0.17 -0.09 -0.26 -0.04 6.85 6.29 2gwhA1 LEU 198 H -0.31 0.84 0.42 -0.55 8.37 8.78 2gwhA1 LEU 198 HA -0.03 0.16 0.88 -0.75 4.35 4.60 2gwhA1 LEU 198 HB2 -0.23 -0.00 -0.04 -0.04 1.64 1.33 2gwhA1 LEU 198 HB3 -0.12 -0.11 0.04 -0.04 1.64 1.41 2gwhA1 LEU 198 HG -0.18 0.11 -0.25 -0.04 1.64 1.29 2gwhA1 LEU 198 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 2gwhA1 LEU 198 HD23 -0.07 0.02 -0.17 -0.04 0.89 0.63 2gwhA1 PHE 199 H 0.15 0.19 0.19 -0.55 8.34 8.32 2gwhA1 PHE 199 HA 0.12 0.38 1.06 -0.75 4.62 5.43 2gwhA1 PHE 199 HB2 0.10 -0.06 0.15 -0.04 3.15 3.30 2gwhA1 PHE 199 HB3 0.15 -0.10 0.09 -0.04 3.06 3.15 2gwhA1 PHE 199 HD2 0.11 -0.07 -0.11 -0.04 7.28 7.18 2gwhA1 PHE 199 HE2 -0.33 0.03 -0.12 -0.04 7.38 6.91 2gwhA1 PHE 199 HZ -0.55 0.02 -0.09 -0.04 7.32 6.66 2gwhA1 TYR 200 H 0.32 0.79 0.36 -0.55 8.29 9.21 2gwhA1 TYR 200 HA 0.03 0.10 0.40 -0.75 4.56 4.34 2gwhA1 TYR 200 HB2 0.13 0.34 0.16 -0.04 3.06 3.65 2gwhA1 TYR 200 HB3 0.19 -0.22 0.27 -0.04 2.98 3.18 2gwhA1 TYR 200 HD2 0.23 0.04 -0.14 -0.04 7.15 7.24 2gwhA1 TYR 200 HE2 0.16 -0.04 -0.20 -0.04 6.85 6.73 2gwhA1 GLU 201 H 0.41 0.10 -0.07 -0.55 8.60 8.50 2gwhA1 GLU 201 HA 0.26 0.05 0.42 -0.75 4.29 4.27 2gwhA1 GLU 201 HB2 0.21 0.10 0.10 -0.04 2.09 2.46 2gwhA1 GLU 201 HB3 0.16 0.07 0.06 -0.04 1.99 2.24 2gwhA1 GLU 201 HG2 0.18 0.04 0.12 -0.04 2.34 2.63 2gwhA1 GLU 201 HG3 0.29 -0.03 0.10 -0.04 2.34 2.66 2gwhA1 ASP 202 H 0.21 0.19 -0.22 -0.55 8.40 8.02 2gwhA1 ASP 202 HA 0.10 0.07 0.49 -0.75 4.63 4.54 2gwhA1 ASP 202 HB2 0.17 0.11 0.19 -0.04 2.71 3.14 2gwhA1 ASP 202 HB3 0.14 0.03 0.01 -0.04 2.70 2.84 2gwhA1 MET 203 H -0.02 0.46 -0.06 -0.55 8.47 8.30 2gwhA1 MET 203 HA -0.12 0.02 0.31 -0.75 4.52 3.98 2gwhA1 MET 203 HB2 -0.65 0.13 0.15 -0.04 2.15 1.74 2gwhA1 MET 203 HB3 -1.15 0.00 -0.00 -0.04 2.03 0.84 2gwhA1 MET 203 HG2 -0.39 -0.00 -0.04 -0.04 2.63 2.15 2gwhA1 MET 203 HG3 -0.21 0.02 -0.01 -0.04 2.56 2.31 2gwhA1 MET 203 HE3 -1.13 -0.00 -0.10 -0.04 2.10 0.83 2gwhA1 LYS 204 H 0.11 0.31 -0.25 -0.55 8.42 8.03 2gwhA1 LYS 204 HA 0.36 0.07 0.39 -0.75 4.32 4.39 2gwhA1 LYS 204 HB2 0.09 0.00 0.05 -0.04 1.87 1.97 2gwhA1 LYS 204 HB3 0.13 0.02 0.11 -0.04 1.79 2.01 2gwhA1 LYS 204 HG2 0.06 -0.17 0.00 -0.04 1.46 1.31 2gwhA1 LYS 204 HG3 0.06 0.04 -0.02 -0.04 1.46 1.50 2gwhA1 LYS 204 HD2 -0.07 0.01 0.07 -0.04 1.69 1.65 2gwhA1 LYS 204 HD3 -0.17 0.03 0.02 -0.04 1.68 1.52 2gwhA1 LYS 204 HE2 -0.08 -0.10 0.11 -0.04 2.99 2.88 2gwhA1 LYS 204 HE3 -0.04 -0.02 0.09 -0.04 2.99 2.97 2gwhA1 LYS 205 H 0.10 0.37 -0.17 -0.55 8.42 8.17 2gwhA1 LYS 205 HA 0.06 0.01 0.38 -0.75 4.32 4.02 2gwhA1 LYS 205 HB2 0.07 0.01 0.17 -0.04 1.87 2.07 2gwhA1 LYS 205 HB3 0.06 0.02 0.16 -0.04 1.79 2.00 2gwhA1 LYS 205 HG2 0.03 0.00 -0.12 -0.04 1.46 1.33 2gwhA1 LYS 205 HG3 0.04 -0.03 0.07 -0.04 1.46 1.49 2gwhA1 LYS 205 HD2 0.04 -0.04 0.01 -0.04 1.69 1.65 2gwhA1 LYS 205 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2gwhA1 LYS 205 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2gwhA1 LYS 205 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2gwhA1 ASN 206 H 0.08 0.55 -0.26 -0.55 8.53 8.36 2gwhA1 ASN 206 HA 0.07 0.13 0.67 -0.75 4.76 4.87 2gwhA1 ASN 206 HB2 0.03 0.08 -0.14 -0.04 2.88 2.81 2gwhA1 ASN 206 HB3 0.07 -0.01 0.15 -0.04 2.79 2.97 2gwhA1 ASN 206 HD21 0.03 -0.00 0.03 -0.04 7.03 7.04 2gwhA1 ASN 206 HD22 -0.03 0.05 0.02 -0.04 7.74 7.74 2gwhA1 PRO 207 HA 0.03 0.05 0.48 -0.51 4.44 4.49 2gwhA1 PRO 207 HB2 0.13 -0.02 -0.01 -0.04 2.28 2.34 2gwhA1 PRO 207 HB3 0.25 0.15 0.14 -0.04 2.02 2.51 2gwhA1 PRO 207 HG2 0.10 -0.11 0.08 -0.04 2.03 2.07 2gwhA1 PRO 207 HG3 0.15 0.07 0.08 -0.04 2.03 2.28 2gwhA1 PRO 207 HD2 0.09 0.07 0.03 -0.04 3.68 3.83 2gwhA1 PRO 207 HD3 0.13 0.39 -0.12 -0.04 3.65 4.02 2gwhA1 LYS 208 H 0.08 0.16 -0.19 -0.55 8.42 7.91 2gwhA1 LYS 208 HA 0.05 0.09 0.30 -0.75 4.32 4.01 2gwhA1 LYS 208 HB2 0.06 0.04 0.05 -0.04 1.87 1.98 2gwhA1 LYS 208 HB3 0.07 -0.01 0.03 -0.04 1.79 1.84 2gwhA1 LYS 208 HG2 0.05 0.01 -0.19 -0.04 1.46 1.29 2gwhA1 LYS 208 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 2gwhA1 LYS 208 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 2gwhA1 LYS 208 HD3 0.05 0.01 -0.05 -0.04 1.68 1.66 2gwhA1 LYS 208 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 2gwhA1 LYS 208 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 2gwhA1 HIS 209 H 0.15 0.12 -0.19 -0.55 8.41 7.95 2gwhA1 HIS 209 HA 0.02 0.05 0.45 -0.75 4.63 4.39 2gwhA1 HIS 209 HB2 0.03 -0.03 0.10 -0.04 3.26 3.32 2gwhA1 HIS 209 HB3 0.02 0.15 0.12 -0.04 3.20 3.45 2gwhA1 HIS 209 HD2 0.03 0.00 -0.14 -0.04 6.97 6.82 2gwhA1 HIS 209 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 2gwhA1 GLU 210 H 0.06 0.45 -0.16 -0.55 8.60 8.41 2gwhA1 GLU 210 HA -0.08 0.02 0.32 -0.75 4.29 3.80 2gwhA1 GLU 210 HB2 -0.09 0.11 0.06 -0.04 2.09 2.13 2gwhA1 GLU 210 HB3 -0.11 -0.04 -0.02 -0.04 1.99 1.78 2gwhA1 GLU 210 HG2 0.08 0.23 -0.15 -0.04 2.34 2.46 2gwhA1 GLU 210 HG3 -0.02 -0.12 -0.39 -0.04 2.34 1.77 2gwhA1 ILE 211 H -0.04 0.63 -0.11 -0.55 8.25 8.18 2gwhA1 ILE 211 HA -0.06 0.02 0.46 -0.75 4.18 3.85 2gwhA1 ILE 211 HB 0.00 0.05 0.13 -0.04 1.89 2.03 2gwhA1 ILE 211 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 2gwhA1 ILE 211 HG13 -0.06 0.03 0.01 -0.04 1.21 1.15 2gwhA1 ILE 211 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 2gwhA1 ILE 211 HD13 0.07 -0.03 -0.24 -0.04 0.88 0.64 2gwhA1 GLN 212 H -0.05 0.68 -0.08 -0.55 8.47 8.47 2gwhA1 GLN 212 HA -0.02 0.00 0.49 -0.75 4.36 4.07 2gwhA1 GLN 212 HB2 -0.11 0.17 0.21 -0.04 2.15 2.38 2gwhA1 GLN 212 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.89 2gwhA1 GLN 212 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 2gwhA1 GLN 212 HG3 -0.00 0.10 0.05 -0.04 2.39 2.50 2gwhA1 GLN 212 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.91 2gwhA1 GLN 212 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2gwhA1 LYS 213 H -0.16 0.45 -0.17 -0.55 8.42 7.99 2gwhA1 LYS 213 HA -0.06 0.02 0.44 -0.75 4.32 3.96 2gwhA1 LYS 213 HB2 -0.11 0.10 0.14 -0.04 1.87 1.96 2gwhA1 LYS 213 HB3 -0.07 -0.02 -0.03 -0.04 1.79 1.64 2gwhA1 LYS 213 HG2 -0.14 -0.02 0.02 -0.04 1.46 1.27 2gwhA1 LYS 213 HG3 -0.45 0.15 0.05 -0.04 1.46 1.17 2gwhA1 LYS 213 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.56 2gwhA1 LYS 213 HD3 -0.10 -0.07 -0.13 -0.04 1.68 1.34 2gwhA1 LYS 213 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 2gwhA1 LYS 213 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 2gwhA1 LEU 214 H -0.06 0.59 -0.11 -0.55 8.37 8.24 2gwhA1 LEU 214 HA 0.05 0.02 0.49 -0.75 4.35 4.16 2gwhA1 LEU 214 HB2 -0.04 0.11 0.20 -0.04 1.64 1.87 2gwhA1 LEU 214 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 2gwhA1 LEU 214 HG -0.09 -0.00 0.01 -0.04 1.64 1.51 2gwhA1 LEU 214 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.60 2gwhA1 LEU 214 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2gwhA1 ALA 215 H -0.00 0.53 -0.14 -0.55 8.40 8.23 2gwhA1 ALA 215 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2gwhA1 ALA 215 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 2gwhA1 GLU 216 H 0.02 0.54 -0.08 -0.55 8.60 8.53 2gwhA1 GLU 216 HA 0.02 0.01 0.48 -0.75 4.29 4.05 2gwhA1 GLU 216 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2gwhA1 GLU 216 HB3 0.04 0.10 0.16 -0.04 1.99 2.25 2gwhA1 PHE 217 H 0.17 0.43 -0.20 -0.55 8.34 8.19 2gwhA1 PHE 217 HA -0.00 0.02 0.43 -0.75 4.62 4.31 2gwhA1 PHE 217 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.17 2gwhA1 PHE 217 HB3 -0.02 0.09 0.15 -0.04 3.06 3.24 2gwhA1 PHE 217 HD2 -0.01 -0.02 -0.07 -0.04 7.28 7.15 2gwhA1 PHE 217 HE2 0.01 -0.03 -0.25 -0.04 7.38 7.08 2gwhA1 PHE 217 HZ 0.04 0.16 -0.04 -0.04 7.32 7.44 2gwhA1 ILE 218 H 0.06 0.48 -0.15 -0.55 8.25 8.10 2gwhA1 ILE 218 HA -0.18 0.06 0.47 -0.75 4.18 3.77 2gwhA1 ILE 218 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 2gwhA1 ILE 218 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.42 2gwhA1 ILE 218 HG13 0.10 0.13 0.01 -0.04 1.21 1.41 2gwhA1 ILE 218 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2gwhA1 ILE 218 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.73 2gwhA1 GLY 219 H -0.02 0.31 -0.31 -0.55 8.43 7.85 2gwhA1 GLY 219 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 2gwhA1 GLY 219 HA3 -0.05 0.09 0.64 -0.51 4.01 4.18 2gwhA1 LYS 220 H -0.01 0.63 0.12 -0.55 8.42 8.60 2gwhA1 LYS 220 HA -0.01 0.16 0.91 -0.75 4.32 4.62 2gwhA1 LYS 220 HB2 -0.01 0.04 -0.16 -0.04 1.87 1.71 2gwhA1 LYS 220 HB3 0.00 -0.12 -0.03 -0.04 1.79 1.60 2gwhA1 LYS 220 HG2 0.00 0.06 -0.08 -0.04 1.46 1.40 2gwhA1 LYS 220 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.31 2gwhA1 LYS 221 H -0.00 0.21 0.08 -0.55 8.42 8.16 2gwhA1 LYS 221 HA 0.00 0.12 0.83 -0.75 4.32 4.52 2gwhA1 LYS 221 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 2gwhA1 LYS 221 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 2gwhA1 LYS 221 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 2gwhA1 LYS 221 HG3 0.00 0.06 -0.11 -0.04 1.46 1.37 2gwhA1 LYS 221 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 2gwhA1 LYS 221 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 2gwhA1 LYS 221 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2gwhA1 LYS 221 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2gwhA1 LEU 222 H 0.01 0.24 0.12 -0.55 8.37 8.19 2gwhA1 LEU 222 HA 0.01 0.18 0.91 -0.75 4.35 4.70 2gwhA1 LEU 222 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 2gwhA1 LEU 222 HB3 0.02 -0.08 -0.00 -0.04 1.64 1.53 2gwhA1 LEU 222 HG 0.01 0.03 -0.40 -0.04 1.64 1.24 2gwhA1 LEU 222 HD13 0.01 0.00 -0.11 -0.04 0.93 0.80 2gwhA1 LEU 222 HD23 0.01 0.08 -0.11 -0.04 0.89 0.83 2gwhA1 ASP 223 H 0.01 0.13 0.14 -0.55 8.40 8.14 2gwhA1 ASP 223 HA 0.01 0.24 0.75 -0.75 4.63 4.87 2gwhA1 ASP 223 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 2gwhA1 ASP 223 HB3 0.01 0.13 0.09 -0.04 2.70 2.89 2gwhA1 ASP 224 H 0.02 0.20 0.16 -0.55 8.40 8.23 2gwhA1 ASP 224 HA 0.03 0.11 0.31 -0.75 4.63 4.33 2gwhA1 ASP 224 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 2gwhA1 ASP 224 HB3 0.02 0.04 -0.08 -0.04 2.70 2.65 2gwhA1 LYS 225 H 0.02 0.08 -0.17 -0.55 8.42 7.79 2gwhA1 LYS 225 HA 0.03 0.09 0.40 -0.75 4.32 4.09 2gwhA1 LYS 225 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 2gwhA1 LYS 225 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2gwhA1 VAL 226 H 0.03 0.10 -0.19 -0.55 8.24 7.63 2gwhA1 VAL 226 HA 0.05 0.09 0.43 -0.75 4.13 3.94 2gwhA1 VAL 226 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 2gwhA1 VAL 226 HG13 0.02 0.03 -0.28 -0.04 0.97 0.70 2gwhA1 VAL 226 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 2gwhA1 LEU 227 H 0.03 0.45 -0.14 -0.55 8.37 8.17 2gwhA1 LEU 227 HA 0.04 0.05 0.40 -0.75 4.35 4.08 2gwhA1 LEU 227 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 2gwhA1 LEU 227 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 2gwhA1 LEU 227 HG 0.02 0.08 -0.17 -0.04 1.64 1.53 2gwhA1 LEU 227 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 2gwhA1 LEU 227 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2gwhA1 ASP 228 H 0.05 0.69 -0.18 -0.55 8.40 8.41 2gwhA1 ASP 228 HA 0.07 -0.04 0.36 -0.75 4.63 4.27 2gwhA1 ASP 228 HB2 0.04 0.13 0.18 -0.04 2.71 3.02 2gwhA1 ASP 228 HB3 0.04 -0.05 0.02 -0.04 2.70 2.68 2gwhA1 LYS 229 H 0.08 0.48 -0.16 -0.55 8.42 8.27 2gwhA1 LYS 229 HA 0.19 -0.03 0.44 -0.75 4.32 4.17 2gwhA1 LYS 229 HB2 0.11 0.00 0.14 -0.04 1.87 2.08 2gwhA1 LYS 229 HB3 0.10 0.13 0.22 -0.04 1.79 2.21 2gwhA1 LYS 229 HG2 0.23 -0.00 -0.15 -0.04 1.46 1.49 2gwhA1 LYS 229 HG3 0.35 -0.06 0.05 -0.04 1.46 1.75 2gwhA1 LYS 229 HD2 0.07 -0.05 0.02 -0.04 1.69 1.69 2gwhA1 LYS 229 HD3 0.04 0.04 0.07 -0.04 1.68 1.79 2gwhA1 LYS 229 HE2 -0.14 0.01 0.08 -0.04 2.99 2.90 2gwhA1 LYS 229 HE3 0.06 -0.07 0.04 -0.04 2.99 2.98 2gwhA1 ILE 230 H 0.11 0.66 -0.08 -0.55 8.25 8.39 2gwhA1 ILE 230 HA 0.17 -0.00 0.39 -0.75 4.18 3.99 2gwhA1 ILE 230 HB 0.07 0.05 0.06 -0.04 1.89 2.04 2gwhA1 ILE 230 HG12 0.06 -0.07 -0.10 -0.04 1.49 1.34 2gwhA1 ILE 230 HG13 0.07 0.27 -0.02 -0.04 1.21 1.49 2gwhA1 ILE 230 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 2gwhA1 ILE 230 HD13 0.03 -0.00 -0.29 -0.04 0.88 0.58 2gwhA1 VAL 231 H 0.11 0.56 -0.17 -0.55 8.24 8.20 2gwhA1 VAL 231 HA 0.13 -0.01 0.30 -0.75 4.13 3.80 2gwhA1 VAL 231 HB 0.10 0.18 0.16 -0.04 2.12 2.52 2gwhA1 VAL 231 HG13 0.10 -0.03 -0.10 -0.04 0.97 0.90 2gwhA1 VAL 231 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 2gwhA1 HIS 232 H 0.19 0.57 -0.13 -0.55 8.41 8.49 2gwhA1 HIS 232 HA -0.02 -0.04 0.40 -0.75 4.63 4.22 2gwhA1 HIS 232 HB2 -0.04 -0.03 0.10 -0.04 3.26 3.25 2gwhA1 HIS 232 HB3 -0.05 0.15 0.20 -0.04 3.20 3.46 2gwhA1 HIS 232 HD2 -1.27 0.03 -0.11 -0.04 6.97 5.56 2gwhA1 HIS 232 HE1 -0.13 -0.02 -0.04 -0.04 7.75 7.52 2gwhA1 TYR 233 H 0.27 0.65 -0.00 -0.55 8.29 8.66 2gwhA1 TYR 233 HA -0.13 -0.00 0.32 -0.75 4.56 3.98 2gwhA1 TYR 233 HB2 0.07 0.08 0.07 -0.04 3.06 3.24 2gwhA1 TYR 233 HB3 0.03 -0.02 -0.02 -0.04 2.98 2.93 2gwhA1 TYR 233 HD2 0.08 0.15 0.01 -0.04 7.15 7.35 2gwhA1 TYR 233 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.85 2gwhA1 THR 234 H 0.14 0.50 -0.42 -0.55 8.28 7.96 2gwhA1 THR 234 HA 0.14 0.16 0.87 -0.75 4.39 4.81 2gwhA1 THR 234 HB 0.46 -0.09 0.11 -0.04 4.32 4.76 2gwhA1 THR 234 HG23 0.16 -0.02 -0.19 -0.04 1.22 1.14 2gwhA1 SER 235 H -0.04 0.43 -0.24 -0.55 8.46 8.06 2gwhA1 SER 235 HA -0.01 0.07 0.61 -0.75 4.49 4.40 2gwhA1 SER 235 HB2 -0.04 -0.13 0.13 -0.04 3.95 3.87 2gwhA1 SER 235 HB3 -0.02 0.18 0.17 -0.04 3.93 4.22 2gwhA1 PHE 236 H -0.11 0.18 0.17 -0.55 8.34 8.03 2gwhA1 PHE 236 HA -0.28 0.07 0.32 -0.75 4.62 3.97 2gwhA1 PHE 236 HB2 -0.39 0.04 0.14 -0.04 3.15 2.90 2gwhA1 PHE 236 HB3 -0.20 -0.01 0.11 -0.04 3.06 2.93 2gwhA1 PHE 236 HD2 -0.15 -0.03 -0.16 -0.04 7.28 6.89 2gwhA1 PHE 236 HE2 -0.04 -0.06 -0.26 -0.04 7.38 6.98 2gwhA1 PHE 236 HZ -0.03 0.29 -0.78 -0.04 7.32 6.76 2gwhA1 ASP 237 H 0.01 0.08 -0.16 -0.55 8.40 7.79 2gwhA1 ASP 237 HA -0.17 0.10 0.34 -0.75 4.63 4.15 2gwhA1 ASP 237 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.63 2gwhA1 ASP 237 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.65 2gwhA1 VAL 238 H -0.18 0.11 -0.36 -0.55 8.24 7.26 2gwhA1 VAL 238 HA -0.15 0.07 0.63 -0.75 4.13 3.93 2gwhA1 VAL 238 HB -0.27 0.16 0.09 -0.04 2.12 2.06 2gwhA1 VAL 238 HG13 -0.22 -0.01 -0.10 -0.04 0.97 0.59 2gwhA1 VAL 238 HG23 -0.58 -0.04 -0.05 -0.04 0.95 0.24 2gwhA1 MET 239 H -0.16 0.63 -0.04 -0.55 8.47 8.35 2gwhA1 MET 239 HA -0.05 0.04 0.42 -0.75 4.52 4.17 2gwhA1 MET 239 HB2 -0.18 -0.00 -0.03 -0.04 2.15 1.91 2gwhA1 MET 239 HB3 -0.05 -0.04 -0.09 -0.04 2.03 1.80 2gwhA1 MET 239 HG2 0.04 -0.01 0.04 -0.04 2.63 2.66 2gwhA1 MET 239 HG3 -0.01 0.15 0.01 -0.04 2.56 2.66 2gwhA1 MET 239 HE3 0.13 -0.01 -0.13 -0.04 2.10 2.05 2gwhA1 LYS 240 H -0.42 0.62 -0.24 -0.55 8.42 7.83 2gwhA1 LYS 240 HA -0.24 -0.04 0.37 -0.75 4.32 3.65 2gwhA1 LYS 240 HB2 -1.05 -0.03 0.02 -0.04 1.87 0.77 2gwhA1 LYS 240 HB3 -0.42 0.07 0.01 -0.04 1.79 1.40 2gwhA1 LYS 240 HG2 -0.15 -0.01 -0.17 -0.04 1.46 1.09 2gwhA1 LYS 240 HG3 -0.15 -0.07 0.07 -0.04 1.46 1.27 2gwhA1 LYS 240 HD2 -0.19 0.03 -0.08 -0.04 1.69 1.41 2gwhA1 LYS 240 HD3 -0.09 -0.06 -0.08 -0.04 1.68 1.41 2gwhA1 LYS 240 HE2 0.12 0.03 0.01 -0.04 2.99 3.11 2gwhA1 LYS 240 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 2gwhA1 GLN 241 H -0.15 0.32 -0.48 -0.55 8.47 7.62 2gwhA1 GLN 241 HA -0.07 0.09 0.66 -0.75 4.36 4.28 2gwhA1 GLN 241 HB2 -0.07 0.13 0.08 -0.04 2.15 2.26 2gwhA1 GLN 241 HB3 -0.04 -0.09 0.13 -0.04 2.02 1.98 2gwhA1 GLN 241 HG2 -0.10 0.18 0.03 -0.04 2.40 2.47 2gwhA1 GLN 241 HG3 -0.05 -0.07 0.03 -0.04 2.39 2.26 2gwhA1 GLN 241 HE21 -0.05 -0.02 -0.09 -0.04 6.97 6.77 2gwhA1 GLN 241 HE22 -0.08 0.01 -0.11 -0.04 7.69 7.46 2gwhA1 ASN 242 H -0.07 0.44 -0.43 -0.55 8.53 7.93 2gwhA1 ASN 242 HA -0.01 0.14 0.57 -0.75 4.76 4.70 2gwhA1 ASN 242 HB2 0.01 0.12 0.02 -0.04 2.88 2.98 2gwhA1 ASN 242 HB3 -0.02 0.09 0.20 -0.04 2.79 3.03 2gwhA1 ASN 242 HD21 0.03 0.07 -0.14 -0.04 7.03 6.94 2gwhA1 ASN 242 HD22 0.06 0.08 -0.07 -0.04 7.74 7.76 2gwhA1 PRO 243 HA -0.05 0.02 0.35 -0.51 4.44 4.26 2gwhA1 PRO 243 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.22 2gwhA1 PRO 243 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 2gwhA1 PRO 243 HG2 -0.02 0.04 0.04 -0.04 2.03 2.06 2gwhA1 PRO 243 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2gwhA1 PRO 243 HD2 -0.01 0.06 0.25 -0.04 3.68 3.93 2gwhA1 PRO 243 HD3 -0.02 0.46 0.34 -0.04 3.65 4.38 2gwhA1 MET 244 H -0.03 0.16 -0.39 -0.55 8.47 7.66 2gwhA1 MET 244 HA -0.07 0.10 0.76 -0.75 4.52 4.55 2gwhA1 MET 244 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.08 2gwhA1 MET 244 HB3 -0.06 0.23 -0.00 -0.04 2.03 2.16 2gwhA1 MET 244 HG2 -0.04 -0.09 -0.10 -0.04 2.63 2.36 2gwhA1 MET 244 HG3 -0.05 0.27 -0.09 -0.04 2.56 2.66 2gwhA1 MET 244 HE3 -0.04 0.05 -0.12 -0.04 2.10 1.95 2gwhA1 ALA 245 H -0.04 0.55 -0.16 -0.55 8.40 8.20 2gwhA1 ALA 245 HA -0.03 0.07 0.94 -0.75 4.34 4.57 2gwhA1 ALA 245 HB3 0.03 0.05 0.00 -0.04 1.41 1.46 2gwhA1 ASN 246 H -0.05 0.09 0.04 -0.55 8.53 8.07 2gwhA1 ASN 246 HA 0.08 0.21 0.85 -0.75 4.76 5.15 2gwhA1 ASN 246 HB2 0.01 -0.07 0.17 -0.04 2.88 2.95 2gwhA1 ASN 246 HB3 -0.04 0.31 -0.00 -0.04 2.79 3.02 2gwhA1 ASN 246 HD21 -0.07 -0.08 -0.20 -0.04 7.03 6.64 2gwhA1 ASN 246 HD22 -0.07 0.48 -0.08 -0.04 7.74 8.03 2gwhA1 TYR 247 H -0.19 0.09 -0.17 -0.55 8.29 7.48 2gwhA1 TYR 247 HA -0.07 -0.02 0.26 -0.75 4.56 3.97 2gwhA1 TYR 247 HB2 -0.49 0.10 -0.27 -0.04 3.06 2.36 2gwhA1 TYR 247 HB3 -0.04 0.04 0.17 -0.04 2.98 3.10 2gwhA1 TYR 247 HD2 -0.52 0.04 -0.13 -0.04 7.15 6.50 2gwhA1 TYR 247 HE2 -0.10 0.03 -0.05 -0.04 6.85 6.68 2gwhA1 SER 248 H -0.05 0.05 -0.44 -0.55 8.46 7.47 2gwhA1 SER 248 HA -0.29 0.11 0.48 -0.75 4.49 4.04 2gwhA1 SER 248 HB2 -0.12 0.02 0.07 -0.04 3.95 3.89 2gwhA1 SER 248 HB3 -0.17 0.05 0.04 -0.04 3.93 3.81 2gwhA1 SER 249 H -0.01 -0.05 -0.29 -0.55 8.46 7.57 2gwhA1 SER 249 HA 0.03 0.16 0.44 -0.75 4.49 4.36 2gwhA1 SER 249 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 2gwhA1 SER 249 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2gwhA1 ILE 250 H 0.09 0.21 -0.44 -0.55 8.25 7.57 2gwhA1 ILE 250 HA -0.06 0.07 0.48 -0.75 4.18 3.92 2gwhA1 ILE 250 HB 0.18 0.15 0.11 -0.04 1.89 2.29 2gwhA1 ILE 250 HG12 0.01 -0.15 0.01 -0.04 1.49 1.32 2gwhA1 ILE 250 HG13 0.31 -0.03 0.03 -0.04 1.21 1.48 2gwhA1 ILE 250 HG23 0.05 0.03 -0.05 -0.04 0.93 0.92 2gwhA1 ILE 250 HD13 -0.48 0.00 -0.03 -0.04 0.88 0.34 2gwhA1 PRO 251 HA 0.04 0.05 0.49 -0.51 4.44 4.51 2gwhA1 PRO 251 HB2 0.03 -0.09 0.05 -0.04 2.28 2.23 2gwhA1 PRO 251 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2gwhA1 PRO 251 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 2gwhA1 PRO 251 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 2gwhA1 PRO 251 HD2 0.00 0.03 0.19 -0.04 3.68 3.85 2gwhA1 PRO 251 HD3 0.02 0.24 0.24 -0.04 3.65 4.11 2gwhA1 ALA 252 H 0.04 0.14 0.21 -0.55 8.40 8.25 2gwhA1 ALA 252 HA 0.07 0.33 0.47 -0.75 4.34 4.46 2gwhA1 ALA 252 HB3 0.05 0.00 0.12 -0.04 1.41 1.54 2gwhA1 GLU 253 H 0.03 0.01 -0.27 -0.55 8.60 7.83 2gwhA1 GLU 253 HA 0.01 0.11 0.39 -0.75 4.29 4.05 2gwhA1 ILE 254 H 0.02 0.33 -0.55 -0.55 8.25 7.50 2gwhA1 ILE 254 HA -0.00 0.12 0.89 -0.75 4.18 4.43 2gwhA1 ILE 254 HB 0.03 0.11 0.08 -0.04 1.89 2.06 2gwhA1 ILE 254 HG12 0.02 0.02 -0.11 -0.04 1.49 1.37 2gwhA1 ILE 254 HG13 0.02 -0.13 -0.26 -0.04 1.21 0.81 2gwhA1 ILE 254 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.81 2gwhA1 ILE 254 HD13 0.03 0.03 -0.03 -0.04 0.88 0.87 2gwhA1 MET 255 H 0.02 0.46 0.08 -0.55 8.47 8.48 2gwhA1 MET 255 HA -0.09 0.36 1.06 -0.75 4.52 5.10 2gwhA1 MET 255 HB2 0.03 0.04 0.10 -0.04 2.15 2.29 2gwhA1 MET 255 HB3 -0.24 -0.02 -0.09 -0.04 2.03 1.64 2gwhA1 MET 255 HG2 -0.06 0.06 -0.11 -0.04 2.63 2.48 2gwhA1 MET 255 HG3 0.04 -0.10 -0.19 -0.04 2.56 2.27 2gwhA1 MET 255 HE3 0.28 -0.02 -0.05 -0.04 2.10 2.27 2gwhA1 ASP 256 H -0.08 0.69 0.24 -0.55 8.40 8.70 2gwhA1 ASP 256 HA 0.03 0.10 0.89 -0.75 4.63 4.89 2gwhA1 ASP 256 HB2 -0.00 0.16 0.08 -0.04 2.71 2.90 2gwhA1 ASP 256 HB3 -0.02 0.07 0.29 -0.04 2.70 2.99 2gwhA1 HIS 257 H 0.18 0.28 0.12 -0.55 8.41 8.45 2gwhA1 HIS 257 HA 0.08 0.30 0.19 -0.75 4.63 4.45 2gwhA1 HIS 257 HB2 0.06 0.02 0.05 -0.04 3.26 3.36 2gwhA1 HIS 257 HB3 0.07 -0.02 0.06 -0.04 3.20 3.26 2gwhA1 HIS 257 HD2 0.07 0.11 0.08 -0.04 6.97 7.19 2gwhA1 HIS 257 HE1 0.27 -0.01 -0.02 -0.04 7.75 7.95 2gwhA1 SER 258 H 0.09 0.04 -0.38 -0.55 8.46 7.66 2gwhA1 SER 258 HA 0.06 0.14 0.47 -0.75 4.49 4.41 2gwhA1 SER 258 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 2gwhA1 SER 258 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2gwhA1 ILE 259 H 0.03 0.25 -0.29 -0.55 8.25 7.69 2gwhA1 ILE 259 HA 0.01 0.00 0.59 -0.75 4.18 4.03 2gwhA1 ILE 259 HB -0.01 0.00 0.15 -0.04 1.89 1.98 2gwhA1 ILE 259 HG12 0.00 0.00 0.03 -0.04 1.49 1.48 2gwhA1 ILE 259 HG13 -0.01 0.00 0.05 -0.04 1.21 1.20 2gwhA1 ILE 259 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.64 2gwhA1 ILE 259 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2gwhA1 SER 260 H 0.02 0.40 -0.07 -0.55 8.46 8.26 2gwhA1 SER 260 HA 0.01 0.12 0.38 -0.75 4.49 4.25 2gwhA1 SER 260 HB2 0.02 0.02 -0.18 -0.04 3.95 3.78 2gwhA1 SER 260 HB3 0.03 0.02 -0.08 -0.04 3.93 3.86 2gwhA1 PRO 261 HA 0.35 0.01 0.52 -0.51 4.44 4.81 2gwhA1 PRO 261 HB2 0.18 0.02 -0.33 -0.04 2.28 2.11 2gwhA1 PRO 261 HB3 0.18 0.02 0.05 -0.04 2.02 2.23 2gwhA1 PRO 261 HG2 0.08 0.10 0.02 -0.04 2.03 2.19 2gwhA1 PRO 261 HG3 0.08 0.09 0.03 -0.04 2.03 2.19 2gwhA1 PRO 261 HD2 0.03 0.01 0.09 -0.04 3.68 3.76 2gwhA1 PRO 261 HD3 0.03 0.16 0.07 -0.04 3.65 3.87 2gwhA1 PHE 262 H 0.73 0.16 0.09 -0.55 8.34 8.77 2gwhA1 PHE 262 HA 0.14 0.08 0.42 -0.75 4.62 4.51 2gwhA1 PHE 262 HB2 0.29 0.04 0.07 -0.04 3.15 3.51 2gwhA1 PHE 262 HB3 0.31 0.17 0.04 -0.04 3.06 3.54 2gwhA1 PHE 262 HD2 0.10 0.06 -0.26 -0.04 7.28 7.15 2gwhA1 PHE 262 HE2 -0.34 -0.04 -0.07 -0.04 7.38 6.89 2gwhA1 PHE 262 HZ -0.48 -0.11 -0.04 -0.04 7.32 6.65 2gwhA1 MET 263 H 0.36 0.18 -0.13 -0.55 8.47 8.33 2gwhA1 MET 263 HA 0.32 -0.01 0.59 -0.75 4.52 4.67 2gwhA1 MET 263 HB2 0.03 0.07 0.16 -0.04 2.15 2.37 2gwhA1 MET 263 HB3 -0.22 -0.01 0.01 -0.04 2.03 1.77 2gwhA1 MET 263 HG2 0.26 0.02 0.04 -0.04 2.63 2.91 2gwhA1 MET 263 HG3 -0.02 0.11 -0.03 -0.04 2.56 2.58 2gwhA1 MET 263 HE3 -0.14 -0.01 -0.14 -0.04 2.10 1.77 2gwhA1 ARG 264 H 0.12 0.16 -0.07 -0.55 8.46 8.12 2gwhA1 ARG 264 HA 0.09 0.15 0.07 -0.75 4.34 3.90 2gwhA1 ARG 264 HB2 -0.01 0.31 -0.01 -0.04 1.90 2.14 2gwhA1 ARG 264 HB3 -0.05 -0.28 0.14 -0.04 1.80 1.57 2gwhA1 ARG 264 HG2 -0.10 -0.05 -0.19 -0.04 1.67 1.28 2gwhA1 ARG 264 HG3 -0.08 0.08 -0.03 -0.04 1.67 1.60 2gwhA1 ARG 264 HD2 -0.46 -0.00 -0.05 -0.04 3.22 2.67 2gwhA1 ARG 264 HD3 -0.06 0.08 -0.04 -0.04 3.22 3.15 2gwhA1 LYS 265 H -0.13 -0.13 0.13 -0.55 8.42 7.73 2gwhA1 LYS 265 HA -0.22 0.32 0.76 -0.75 4.32 4.42 2gwhA1 LYS 265 HB2 -0.15 -0.10 0.05 -0.04 1.87 1.62 2gwhA1 LYS 265 HB3 -0.21 -0.06 -0.04 -0.04 1.79 1.44 2gwhA1 LYS 265 HG2 -0.09 0.13 0.05 -0.04 1.46 1.51 2gwhA1 LYS 265 HG3 -0.09 0.04 -0.25 -0.04 1.46 1.11 2gwhA1 LYS 265 HD2 -0.07 -0.13 -0.04 -0.04 1.69 1.41 2gwhA1 LYS 265 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 2gwhA1 LYS 265 HE2 -0.06 0.08 -0.04 -0.04 2.99 2.93 2gwhA1 LYS 265 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.83 2gwhA1 GLY 266 H -0.33 -0.02 0.14 -0.55 8.43 7.68 2gwhA1 GLY 266 HA2 -0.23 0.01 0.30 -0.51 4.01 3.59 2gwhA1 GLY 266 HA3 -1.17 0.10 0.34 -0.51 4.01 2.77 2gwhA1 ALA 267 H -0.19 -0.02 -0.14 -0.55 8.40 7.50 2gwhA1 ALA 267 HA -0.09 0.26 0.75 -0.75 4.34 4.51 2gwhA1 ALA 267 HB3 -0.12 0.04 -0.07 -0.04 1.41 1.22 2gwhA1 VAL 268 H 0.03 0.27 0.16 -0.55 8.24 8.16 2gwhA1 VAL 268 HA 0.11 0.00 0.92 -0.75 4.13 4.41 2gwhA1 VAL 268 HB 0.14 0.00 0.11 -0.04 2.12 2.32 2gwhA1 VAL 268 HG13 0.30 -0.01 -0.03 -0.04 0.97 1.18 2gwhA1 VAL 268 HG23 0.06 0.04 0.07 -0.04 0.95 1.07 2gwhA1 GLY 269 H 0.12 0.11 0.14 -0.55 8.43 8.26 2gwhA1 GLY 269 HA2 -0.08 0.02 0.35 -0.51 4.01 3.79 2gwhA1 GLY 269 HA3 -0.12 0.30 0.61 -0.51 4.01 4.29 2gwhA1 ASP 270 H -0.03 0.11 -0.31 -0.55 8.40 7.62 2gwhA1 ASP 270 HA -0.09 0.18 0.41 -0.75 4.63 4.37 2gwhA1 ASP 270 HB2 -0.05 0.00 -0.03 -0.04 2.71 2.59 2gwhA1 ASP 270 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.59 2gwhA1 TRP 271 H 0.13 -0.06 -0.41 -0.55 7.97 7.08 2gwhA1 TRP 271 HA -0.05 0.13 0.33 -0.75 4.62 4.28 2gwhA1 TRP 271 HB2 -0.53 0.08 -0.11 -0.04 3.23 2.63 2gwhA1 TRP 271 HB3 -0.29 -0.07 -0.42 -0.04 3.23 2.41 2gwhA1 TRP 271 HD1 -0.23 -0.19 0.02 -0.04 7.22 6.77 2gwhA1 TRP 271 HE1 -0.21 0.06 0.04 -0.04 10.20 10.05 2gwhA1 TRP 271 HE3 -0.77 -0.07 -0.27 -0.04 7.59 6.43 2gwhA1 TRP 271 HZ2 -0.16 0.02 -0.02 -0.04 7.44 7.25 2gwhA1 TRP 271 HZ3 -0.14 0.00 -0.07 -0.04 7.13 6.88 2gwhA1 TRP 271 HH2 -0.10 0.07 -0.03 -0.04 7.19 7.09 2gwhA1 LYS 272 H -1.00 0.37 -0.31 -0.55 8.42 6.91 2gwhA1 LYS 272 HA -0.79 0.05 0.37 -0.75 4.32 3.21 2gwhA1 LYS 272 HB2 -0.59 0.12 0.08 -0.04 1.87 1.44 2gwhA1 LYS 272 HB3 -0.53 0.03 0.04 -0.04 1.79 1.29 2gwhA1 LYS 272 HG2 -1.84 0.00 0.02 -0.04 1.46 -0.40 2gwhA1 LYS 272 HG3 -2.23 -0.13 0.06 -0.04 1.46 -0.88 2gwhA1 LYS 272 HD2 -0.50 0.04 0.05 -0.04 1.69 1.24 2gwhA1 LYS 272 HD3 -0.44 0.02 0.01 -0.04 1.68 1.24 2gwhA1 LYS 272 HE2 -0.39 0.01 -0.00 -0.04 2.99 2.57 2gwhA1 LYS 272 HE3 -0.30 -0.07 0.01 -0.04 2.99 2.59 2gwhA1 LYS 273 H -0.16 0.27 -0.36 -0.55 8.42 7.62 2gwhA1 LYS 273 HA -0.18 0.11 0.51 -0.75 4.32 4.00 2gwhA1 LYS 273 HB2 -0.14 0.12 0.07 -0.04 1.87 1.88 2gwhA1 LYS 273 HB3 -0.28 -0.00 0.09 -0.04 1.79 1.56 2gwhA1 LYS 273 HG2 -0.16 0.02 -0.01 -0.04 1.46 1.27 2gwhA1 LYS 273 HG3 -0.17 -0.07 -0.03 -0.04 1.46 1.15 2gwhA1 LYS 273 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 2gwhA1 LYS 273 HD3 -0.12 0.02 0.01 -0.04 1.68 1.54 2gwhA1 LYS 273 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.85 2gwhA1 LYS 273 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.79 2gwhA1 HIS 274 H 0.08 0.32 -0.39 -0.55 8.41 7.87 2gwhA1 HIS 274 HA -0.45 0.17 0.76 -0.75 4.63 4.36 2gwhA1 HIS 274 HB2 -0.18 -0.01 0.11 -0.04 3.26 3.14 2gwhA1 HIS 274 HB3 -1.67 -0.06 -0.04 -0.04 3.20 1.39 2gwhA1 HIS 274 HD2 -0.63 -0.02 -0.04 -0.04 6.97 6.24 2gwhA1 HIS 274 HE1 -0.04 -0.03 -0.08 -0.04 7.75 7.55 2gwhA1 PHE 275 H 0.56 0.53 0.17 -0.55 8.34 9.04 2gwhA1 PHE 275 HA 0.42 -0.06 0.43 -0.75 4.62 4.66 2gwhA1 PHE 275 HB2 0.52 0.08 0.08 -0.04 3.15 3.78 2gwhA1 PHE 275 HB3 0.35 0.05 -0.06 -0.04 3.06 3.35 2gwhA1 PHE 275 HD2 0.34 0.00 -0.07 -0.04 7.28 7.51 2gwhA1 PHE 275 HE2 0.12 0.05 -0.01 -0.04 7.38 7.50 2gwhA1 PHE 275 HZ -0.34 0.02 0.00 -0.04 7.32 6.97 2gwhA1 THR 276 H 0.12 0.05 0.22 -0.55 8.28 8.12 2gwhA1 THR 276 HA 0.07 0.25 0.69 -0.75 4.39 4.65 2gwhA1 THR 276 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 2gwhA1 THR 276 HG23 0.04 0.07 0.08 -0.04 1.22 1.37 2gwhA1 VAL 277 H 0.06 0.23 0.13 -0.55 8.24 8.11 2gwhA1 VAL 277 HA 0.15 0.13 0.49 -0.75 4.13 4.15 2gwhA1 VAL 277 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 2gwhA1 VAL 277 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 2gwhA1 VAL 277 HG23 0.05 0.03 0.06 -0.04 0.95 1.06 2gwhA1 ALA 278 H 0.03 0.10 -0.11 -0.55 8.40 7.87 2gwhA1 ALA 278 HA 0.03 0.12 0.41 -0.75 4.34 4.15 2gwhA1 ALA 278 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2gwhA1 GLN 279 H -0.09 0.03 -0.22 -0.55 8.47 7.65 2gwhA1 GLN 279 HA -0.47 0.09 0.44 -0.75 4.36 3.67 2gwhA1 GLN 279 HB2 -0.22 0.03 0.18 -0.04 2.15 2.10 2gwhA1 GLN 279 HB3 -1.15 0.05 0.01 -0.04 2.02 0.89 2gwhA1 GLN 279 HG2 -1.34 0.07 0.05 -0.04 2.40 1.14 2gwhA1 GLN 279 HG3 -0.39 -0.07 0.07 -0.04 2.39 1.96 2gwhA1 GLN 279 HE21 -0.55 0.03 -0.10 -0.04 6.97 6.31 2gwhA1 GLN 279 HE22 -0.63 0.04 0.02 -0.04 7.69 7.08 2gwhA1 ASN 280 H 0.23 0.52 -0.24 -0.55 8.53 8.50 2gwhA1 ASN 280 HA 0.54 -0.00 0.41 -0.75 4.76 4.95 2gwhA1 ASN 280 HB2 0.47 0.08 0.06 -0.04 2.88 3.45 2gwhA1 ASN 280 HB3 0.25 0.09 0.13 -0.04 2.79 3.23 2gwhA1 ASN 280 HD21 0.31 0.07 -0.03 -0.04 7.03 7.33 2gwhA1 ASN 280 HD22 0.24 -0.00 -0.03 -0.04 7.74 7.91 2gwhA1 GLU 281 H 0.15 0.62 -0.06 -0.55 8.60 8.77 2gwhA1 GLU 281 HA 0.13 0.02 0.48 -0.75 4.29 4.17 2gwhA1 GLU 281 HB2 0.08 0.06 0.17 -0.04 2.09 2.36 2gwhA1 GLU 281 HB3 0.07 -0.01 0.01 -0.04 1.99 2.02 2gwhA1 GLU 281 HG2 0.08 -0.02 0.03 -0.04 2.34 2.40 2gwhA1 GLU 281 HG3 0.10 0.11 0.08 -0.04 2.34 2.59 2gwhA1 ARG 282 H 0.13 0.62 -0.07 -0.55 8.46 8.59 2gwhA1 ARG 282 HA 0.11 0.03 0.51 -0.75 4.34 4.23 2gwhA1 ARG 282 HB2 0.09 0.01 0.12 -0.04 1.90 2.08 2gwhA1 ARG 282 HB3 0.23 0.05 0.16 -0.04 1.80 2.20 2gwhA1 ARG 282 HG2 0.24 0.01 -0.16 -0.04 1.67 1.72 2gwhA1 ARG 282 HG3 0.10 -0.03 0.06 -0.04 1.67 1.77 2gwhA1 ARG 282 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 2gwhA1 ARG 282 HD3 0.18 -0.03 -0.02 -0.04 3.22 3.31 2gwhA1 PHE 283 H 0.48 0.64 -0.16 -0.55 8.34 8.75 2gwhA1 PHE 283 HA 0.19 0.02 0.37 -0.75 4.62 4.45 2gwhA1 PHE 283 HB2 0.56 0.04 0.11 -0.04 3.15 3.82 2gwhA1 PHE 283 HB3 0.30 0.09 0.16 -0.04 3.06 3.57 2gwhA1 PHE 283 HD2 0.04 0.05 -0.21 -0.04 7.28 7.12 2gwhA1 PHE 283 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 2gwhA1 PHE 283 HZ -0.49 -0.03 -0.06 -0.04 7.32 6.70 2gwhA1 ASP 284 H 0.31 0.60 -0.08 -0.55 8.40 8.68 2gwhA1 ASP 284 HA 0.19 -0.02 0.39 -0.75 4.63 4.44 2gwhA1 ASP 284 HB2 0.11 0.09 0.17 -0.04 2.71 3.04 2gwhA1 ASP 284 HB3 0.02 -0.03 0.03 -0.04 2.70 2.67 2gwhA1 GLU 285 H 0.09 0.53 -0.17 -0.55 8.60 8.51 2gwhA1 GLU 285 HA 0.02 0.02 0.43 -0.75 4.29 4.01 2gwhA1 GLU 285 HB2 0.05 0.09 0.16 -0.04 2.09 2.35 2gwhA1 GLU 285 HB3 0.04 0.06 0.17 -0.04 1.99 2.21 2gwhA1 ASP 286 H -0.01 0.60 -0.05 -0.55 8.40 8.40 2gwhA1 ASP 286 HA -0.09 0.01 0.42 -0.75 4.63 4.21 2gwhA1 ASP 286 HB2 -0.08 0.01 0.13 -0.04 2.71 2.73 2gwhA1 ASP 286 HB3 -0.22 0.10 0.17 -0.04 2.70 2.71 2gwhA1 TYR 287 H -0.01 0.53 -0.24 -0.55 8.29 8.02 2gwhA1 TYR 287 HA -0.03 -0.02 0.45 -0.75 4.56 4.20 2gwhA1 TYR 287 HB2 -0.11 0.03 0.11 -0.04 3.06 3.05 2gwhA1 TYR 287 HB3 -0.05 0.16 0.20 -0.04 2.98 3.24 2gwhA1 TYR 287 HD2 0.14 0.02 -0.15 -0.04 7.15 7.12 2gwhA1 TYR 287 HE2 0.39 -0.00 -0.05 -0.04 6.85 7.14 2gwhA1 LYS 288 H 0.10 0.53 -0.07 -0.55 8.42 8.43 2gwhA1 LYS 288 HA 0.06 -0.02 0.32 -0.75 4.32 3.93 2gwhA1 LYS 288 HB2 0.01 0.16 0.17 -0.04 1.87 2.17 2gwhA1 LYS 288 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2gwhA1 LYS 288 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 2gwhA1 LYS 288 HG3 0.02 0.21 0.14 -0.04 1.46 1.79 2gwhA1 LYS 288 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2gwhA1 LYS 288 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2gwhA1 LYS 288 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2gwhA1 LYS 288 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2gwhA1 LYS 289 H -0.06 0.31 -0.36 -0.55 8.42 7.76 2gwhA1 LYS 289 HA -0.05 0.05 0.51 -0.75 4.32 4.07 2gwhA1 LYS 289 HB2 -0.10 0.12 0.15 -0.04 1.87 2.00 2gwhA1 LYS 289 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.66 2gwhA1 LYS 289 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 2gwhA1 LYS 289 HG3 -0.04 0.08 0.03 -0.04 1.46 1.50 2gwhA1 LYS 289 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.56 2gwhA1 LYS 289 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 2gwhA1 LYS 289 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2gwhA1 LYS 289 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2gwhA1 LYS 290 H -0.18 0.38 -0.08 -0.55 8.42 7.98 2gwhA1 LYS 290 HA -0.13 0.07 0.46 -0.75 4.32 3.97 2gwhA1 LYS 290 HB2 -0.33 0.04 0.14 -0.04 1.87 1.68 2gwhA1 LYS 290 HB3 -0.19 -0.11 0.04 -0.04 1.79 1.49 2gwhA1 LYS 290 HG2 -0.21 -0.04 0.03 -0.04 1.46 1.21 2gwhA1 LYS 290 HG3 -0.24 0.03 0.05 -0.04 1.46 1.26 2gwhA1 LYS 290 HD2 -0.79 0.06 -0.02 -0.04 1.69 0.89 2gwhA1 LYS 290 HD3 -0.83 -0.16 0.03 -0.04 1.68 0.68 2gwhA1 LYS 290 HE2 -0.23 -0.04 0.03 -0.04 2.99 2.72 2gwhA1 LYS 290 HE3 -0.25 -0.01 0.03 -0.04 2.99 2.72 2gwhA1 MET 291 H -0.22 0.42 -0.25 -0.55 8.47 7.88 2gwhA1 MET 291 HA -0.13 0.17 0.68 -0.75 4.52 4.48 2gwhA1 MET 291 HB2 -0.63 0.06 0.00 -0.04 2.15 1.54 2gwhA1 MET 291 HB3 -0.24 -0.07 -0.01 -0.04 2.03 1.67 2gwhA1 MET 291 HG2 -0.43 0.00 -0.14 -0.04 2.63 2.01 2gwhA1 MET 291 HG3 -1.47 -0.10 -0.05 -0.04 2.56 0.90 2gwhA1 MET 291 HE3 0.07 -0.03 -0.08 -0.04 2.10 2.02 2gwhA1 THR 294 HA 0.06 -0.04 0.34 -0.75 4.39 4.00 2gwhA1 THR 294 HB 0.01 0.15 -0.00 -0.04 4.32 4.44 2gwhA1 THR 294 HG23 -0.07 -0.02 -0.42 -0.04 1.22 0.67 2gwhA1 ARG 295 H 0.20 0.18 0.11 -0.55 8.46 8.41 2gwhA1 ARG 295 HA 0.11 0.12 0.60 -0.75 4.34 4.41 2gwhA1 ARG 295 HB2 0.55 0.02 0.07 -0.04 1.90 2.50 2gwhA1 ARG 295 HB3 0.49 0.02 0.02 -0.04 1.80 2.29 2gwhA1 ARG 295 HG2 0.41 0.01 0.05 -0.04 1.67 2.09 2gwhA1 ARG 295 HG3 0.27 0.01 0.04 -0.04 1.67 1.95 2gwhA1 ARG 295 HD2 0.31 0.01 0.01 -0.04 3.22 3.51 2gwhA1 ARG 295 HD3 0.20 0.00 0.01 -0.04 3.22 3.39 2gwhA1 LEU 296 H -0.43 0.11 -0.22 -0.55 8.37 7.28 2gwhA1 LEU 296 HA -1.41 0.09 0.34 -0.75 4.35 2.63 2gwhA1 LEU 296 HB2 -2.28 0.05 0.01 -0.04 1.64 -0.63 2gwhA1 LEU 296 HB3 -0.54 0.03 -0.06 -0.04 1.64 1.03 2gwhA1 LEU 296 HG -0.03 -0.02 -0.36 -0.04 1.64 1.19 2gwhA1 LEU 296 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.37 2gwhA1 LEU 296 HD23 -0.05 0.02 -0.20 -0.04 0.89 0.61 2gwhA1 THR 297 H -0.21 0.29 -0.48 -0.55 8.28 7.34 2gwhA1 THR 297 HA 0.37 -0.04 0.28 -0.75 4.39 4.25 2gwhA1 THR 297 HB -0.33 0.20 0.07 -0.04 4.32 4.22 2gwhA1 THR 297 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.20 2gwhA1 PHE 298 H -0.41 0.31 -0.31 -0.55 8.34 7.38 2gwhA1 PHE 298 HA -0.04 0.04 0.36 -0.75 4.62 4.22 2gwhA1 PHE 298 HB2 -0.24 0.14 0.05 -0.04 3.15 3.06 2gwhA1 PHE 298 HB3 -0.19 -0.05 0.09 -0.04 3.06 2.87 2gwhA1 PHE 298 HD2 -0.01 0.02 0.07 -0.04 7.28 7.33 2gwhA1 PHE 298 HE2 0.03 -0.03 0.00 -0.04 7.38 7.34 2gwhA1 PHE 298 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.29 2gwhA1 HIS 299 H -0.28 0.47 -0.50 -0.55 8.41 7.56 2gwhA1 HIS 299 HA -0.38 0.11 0.68 -0.75 4.63 4.28 2gwhA1 HIS 299 HB2 -1.22 0.21 0.04 -0.04 3.26 2.24 2gwhA1 HIS 299 HB3 -2.12 -0.15 0.06 -0.04 3.20 0.94 2gwhA1 HIS 299 HD2 -0.32 -0.07 -0.01 -0.04 6.97 6.52 2gwhA1 HIS 299 HE1 0.36 -0.01 -0.09 -0.04 7.75 7.97 2gwhA1 PHE 300 H -0.13 0.56 -0.15 -0.55 8.34 8.06 2gwhA1 PHE 300 HA -0.16 0.05 0.94 -0.75 4.62 4.70 2gwhA1 PHE 300 HB2 -0.47 0.11 0.00 -0.04 3.15 2.76 2gwhA1 PHE 300 HB3 -0.68 -0.11 -0.04 -0.04 3.06 2.20 2gwhA1 PHE 300 HD2 0.15 -0.03 -0.07 -0.04 7.28 7.29 2gwhA1 PHE 300 HE2 0.45 -0.07 -0.35 -0.04 7.38 7.37 2gwhA1 PHE 300 HZ 0.55 -0.01 -0.15 -0.04 7.32 7.66 2gwhA1 GLN 301 H -0.04 0.08 0.11 -0.55 8.47 8.07 2gwhA1 GLN 301 HA 0.06 0.19 0.79 -0.75 4.36 4.65 2gwhA1 GLN 301 HB2 0.03 0.09 0.02 -0.04 2.15 2.25 2gwhA1 GLN 301 HB3 0.03 -0.09 0.15 -0.04 2.02 2.08 2gwhA1 PHE 302 H 0.26 0.25 -0.01 -0.55 8.34 8.29 2gwhA1 PHE 302 HA -0.27 0.11 0.49 -0.75 4.62 4.20 2gwhA1 PHE 302 HB2 -0.07 0.06 0.06 -0.04 3.15 3.17 2gwhA1 PHE 302 HB3 -0.15 0.01 0.04 -0.04 3.06 2.92 2gwhA1 PHE 302 HD2 -0.19 0.01 -0.05 -0.04 7.28 7.01 2gwhA1 PHE 302 HE2 -0.55 0.13 -0.02 -0.04 7.38 6.89 2gwhA1 PHE 302 HZ -0.59 0.01 -0.05 -0.04 7.32 6.66