============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 5 0.900 26.776 15.304 33.304 -99.200 -91.000 TYR 12 0.840 24.247 21.048 32.365 -99.200 -91.000 PHE 19 1.000 17.428 15.900 26.271 -99.200 -91.000 HIS 26 0.900 3.990 3.670 22.891 -99.200 -91.000 HIS 28 0.900 6.943 -1.749 24.618 -99.200 -91.000 TRP 30 1.040 -0.599 -1.353 30.502 -99.200 -91.000 TRP6 30 1.020 -0.515 0.879 31.264 -99.200 -91.000 TYR 31 0.840 -2.967 0.109 24.243 -99.200 -91.000 HIS 34 0.900 -1.102 0.037 18.283 -99.200 -91.000 PHE 38 1.000 9.144 3.285 21.252 -99.200 -91.000 HIS 44 0.900 2.819 14.660 14.960 -99.200 -91.000 TRP 59 1.040 -0.987 -3.775 34.310 -99.200 -91.000 TRP6 59 1.020 -0.465 -1.903 35.641 -99.200 -91.000 HIS 86 0.900 2.003 3.320 34.949 -99.200 -91.000 TYR 91 0.840 3.441 -0.335 49.037 -99.200 -91.000 TYR 106 0.840 11.611 -4.853 35.104 -99.200 -91.000 TRP 107 1.040 14.247 -0.022 37.680 -99.200 -91.000 TRP6 107 1.020 13.794 0.443 35.414 -99.200 -91.000 TYR 120 0.840 22.810 6.560 23.157 -99.200 -91.000 TYR 130 0.840 5.688 5.483 48.836 -99.200 -91.000 TRP 140 1.040 8.709 10.116 47.968 -99.200 -91.000 TRP6 140 1.020 10.332 11.824 48.158 -99.200 -91.000 PHE 156 1.000 21.224 -0.580 37.249 -99.200 -91.000 HIS 158 0.900 21.931 3.458 33.339 -99.200 -91.000 TRP 167 1.040 -3.163 8.188 44.485 -99.200 -91.000 TRP6 167 1.020 -3.528 6.080 43.491 -99.200 -91.000 TRP 171 1.040 -2.803 15.297 47.957 -99.200 -91.000 TRP6 171 1.020 -3.272 15.270 50.272 -99.200 -91.000 TYR 183 0.840 21.058 16.184 44.178 -99.200 -91.000 PHE 193 1.000 14.480 15.008 44.132 -99.200 -91.000 HIS 196 0.900 3.782 11.548 37.529 -99.200 -91.000 TYR 198 0.840 -2.306 13.781 35.589 -99.200 -91.000 TYR 201 0.840 0.478 20.521 41.288 -99.200 -91.000 TYR 210 0.840 5.921 20.761 43.803 -99.200 -91.000 HIS 213 0.900 10.922 24.082 47.688 -99.200 -91.000 PHE 214 1.000 11.143 20.254 43.821 -99.200 -91.000 PHE 226 1.000 2.000 18.880 30.557 -99.200 -91.000 HIS 228 0.900 -7.050 17.830 28.066 -99.200 -91.000 TYR 246 0.840 6.419 20.552 27.964 -99.200 -91.000 TRP 249 1.040 -1.226 9.347 30.790 -99.200 -91.000 TRP6 249 1.020 0.268 7.602 31.313 -99.200 -91.000 TRP 251 1.040 1.359 7.868 20.283 -99.200 -91.000 TRP6 251 1.020 1.740 9.854 19.062 -99.200 -91.000 TYR 260 0.840 -10.169 13.273 30.585 -99.200 -91.000 TYR 265 0.840 -9.244 11.496 18.568 -99.200 -91.000 PHE 267 1.000 -1.846 3.232 20.844 -99.200 -91.000 TRP 275 1.040 -3.493 15.700 25.976 -99.200 -91.000 TRP6 275 1.020 -2.214 17.364 27.035 -99.200 -91.000 PHE 280 1.000 3.360 15.828 20.039 -99.200 -91.000 TYR 281 0.840 2.244 20.094 15.476 -99.200 -91.000 PHE 296 1.000 19.816 10.132 19.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3manA1 ALA 1 HA -0.07 -0.05 0.19 -0.75 4.34 3.66 3manA1 ALA 1 HB3 -0.07 -0.01 0.01 -0.04 1.41 1.30 3manA1 THR 2 H -0.09 0.08 0.10 -0.55 8.28 7.82 3manA1 THR 2 HA -0.10 0.16 0.71 -0.75 4.39 4.40 3manA1 THR 2 HB -0.07 0.10 -0.01 -0.04 4.32 4.30 3manA1 THR 2 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 3manA1 GLY 3 H -0.07 0.24 -0.07 -0.55 8.43 7.99 3manA1 GLY 3 HA2 -0.08 0.10 0.73 -0.51 4.01 4.25 3manA1 GLY 3 HA3 -0.12 -0.10 -0.07 -0.51 4.01 3.21 3manA1 LEU 4 H -0.07 0.52 0.30 -0.55 8.37 8.57 3manA1 LEU 4 HA 0.02 0.20 0.61 -0.75 4.35 4.43 3manA1 LEU 4 HB2 -0.01 -0.00 0.16 -0.04 1.64 1.75 3manA1 LEU 4 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.56 3manA1 LEU 4 HG -0.16 -0.05 0.10 -0.04 1.64 1.49 3manA1 LEU 4 HD13 -0.08 0.01 -0.25 -0.04 0.93 0.57 3manA1 LEU 4 HD23 -0.18 0.00 -0.13 -0.04 0.89 0.54 3manA1 HIS 5 H -0.08 0.62 0.40 -0.55 8.41 8.81 3manA1 HIS 5 HA 0.04 0.06 0.66 -0.75 4.63 4.64 3manA1 HIS 5 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 3manA1 HIS 5 HB3 0.00 0.06 -0.33 -0.04 3.20 2.89 3manA1 HIS 5 HD2 0.02 0.11 -0.30 -0.04 6.97 6.75 3manA1 HIS 5 HE1 0.02 0.09 -0.30 -0.04 7.75 7.52 3manA1 VAL 6 H 0.17 0.20 0.12 -0.55 8.24 8.18 3manA1 VAL 6 HA 0.10 0.36 1.03 -0.75 4.13 4.87 3manA1 VAL 6 HB 0.19 0.22 0.18 -0.04 2.12 2.67 3manA1 VAL 6 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.99 3manA1 VAL 6 HG23 0.11 -0.01 -0.20 -0.04 0.95 0.81 3manA1 LYS 7 H 0.25 0.63 0.26 -0.55 8.42 9.01 3manA1 LYS 7 HA 0.11 0.11 0.68 -0.75 4.32 4.47 3manA1 ASN 8 H 0.08 0.17 0.13 -0.55 8.53 8.36 3manA1 ASN 8 HA 0.04 0.04 0.39 -0.75 4.76 4.48 3manA1 ASN 8 HB2 0.09 0.12 -0.15 -0.04 2.88 2.91 3manA1 ASN 8 HB3 0.05 0.03 0.19 -0.04 2.79 3.02 3manA1 ASN 8 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 3manA1 ASN 8 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 3manA1 GLY 9 H 0.06 0.02 -0.24 -0.55 8.43 7.73 3manA1 GLY 9 HA2 0.00 0.05 0.20 -0.51 4.01 3.76 3manA1 GLY 9 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 3manA1 ARG 10 H 0.14 0.40 -0.21 -0.55 8.46 8.24 3manA1 ARG 10 HA -0.01 0.14 0.88 -0.75 4.34 4.60 3manA1 ARG 10 HB2 0.11 0.05 0.01 -0.04 1.90 2.03 3manA1 ARG 10 HB3 -0.23 -0.04 0.12 -0.04 1.80 1.61 3manA1 ARG 10 HG2 -0.02 0.07 0.05 -0.04 1.67 1.73 3manA1 ARG 10 HG3 0.04 0.07 -0.38 -0.04 1.67 1.36 3manA1 ARG 10 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 3manA1 ARG 10 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.13 3manA1 LEU 11 H -0.17 0.22 0.21 -0.55 8.37 8.09 3manA1 LEU 11 HA -0.04 0.25 0.92 -0.75 4.35 4.73 3manA1 LEU 11 HB2 -0.00 -0.05 -0.01 -0.04 1.64 1.54 3manA1 LEU 11 HB3 -0.05 0.16 0.22 -0.04 1.64 1.93 3manA1 LEU 11 HG 0.05 -0.00 -0.19 -0.04 1.64 1.45 3manA1 LEU 11 HD13 0.03 0.04 -0.16 -0.04 0.93 0.79 3manA1 LEU 11 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.84 3manA1 TYR 12 H -0.11 0.81 0.41 -0.55 8.29 8.85 3manA1 TYR 12 HA -0.05 0.12 1.00 -0.75 4.56 4.89 3manA1 TYR 12 HB2 -0.74 0.02 -0.09 -0.04 3.06 2.21 3manA1 TYR 12 HB3 -0.14 0.05 -0.18 -0.04 2.98 2.66 3manA1 TYR 12 HD2 -0.09 0.03 -0.46 -0.04 7.15 6.58 3manA1 TYR 12 HE2 -0.01 0.11 -0.06 -0.04 6.85 6.85 3manA1 GLU 13 H 0.07 0.67 0.20 -0.55 8.60 8.99 3manA1 GLU 13 HA -0.04 0.11 0.60 -0.75 4.29 4.20 3manA1 GLU 13 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.08 3manA1 GLU 13 HB3 -0.11 -0.06 0.13 -0.04 1.99 1.91 3manA1 GLU 13 HG2 -0.26 0.06 0.00 -0.04 2.34 2.10 3manA1 GLU 13 HG3 -0.05 0.16 -0.02 -0.04 2.34 2.39 3manA1 ALA 14 H -0.03 0.10 0.04 -0.55 8.40 7.97 3manA1 ALA 14 HA 0.12 0.21 0.24 -0.75 4.34 4.15 3manA1 ALA 14 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 3manA1 ASN 15 H 0.00 -0.02 -0.35 -0.55 8.53 7.61 3manA1 ASN 15 HA -0.00 0.17 0.55 -0.75 4.76 4.73 3manA1 ASN 15 HB2 -0.00 0.04 0.09 -0.04 2.88 2.98 3manA1 ASN 15 HB3 -0.02 0.01 0.02 -0.04 2.79 2.75 3manA1 ASN 15 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3manA1 ASN 15 HD22 -0.01 0.07 -0.05 -0.04 7.74 7.71 3manA1 GLY 16 H 0.12 0.56 -0.39 -0.55 8.43 8.17 3manA1 GLY 16 HA2 0.06 0.06 0.18 -0.51 4.01 3.79 3manA1 GLY 16 HA3 0.03 0.13 0.54 -0.51 4.01 4.20 3manA1 GLN 17 H 0.09 -0.06 -0.22 -0.55 8.47 7.74 3manA1 GLN 17 HA 0.13 0.14 0.69 -0.75 4.36 4.56 3manA1 GLN 17 HB2 0.05 -0.17 0.08 -0.04 2.15 2.07 3manA1 GLN 17 HB3 0.07 0.14 0.02 -0.04 2.02 2.21 3manA1 GLN 17 HG2 0.05 0.02 -0.19 -0.04 2.40 2.23 3manA1 GLN 17 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 3manA1 GLN 17 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.94 3manA1 GLN 17 HE22 0.04 0.03 -0.11 -0.04 7.69 7.61 3manA1 GLU 18 H 0.11 0.13 0.18 -0.55 8.60 8.46 3manA1 GLU 18 HA -0.49 0.14 0.57 -0.75 4.29 3.76 3manA1 GLU 18 HB2 -0.19 0.00 0.11 -0.04 2.09 1.97 3manA1 GLU 18 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.91 3manA1 GLU 18 HG2 -0.23 -0.01 -0.21 -0.04 2.34 1.85 3manA1 GLU 18 HG3 -0.64 0.13 0.10 -0.04 2.34 1.89 3manA1 PHE 19 H -0.13 0.80 0.32 -0.55 8.34 8.77 3manA1 PHE 19 HA -0.08 0.16 0.87 -0.75 4.62 4.83 3manA1 PHE 19 HB2 -0.07 -0.05 -0.12 -0.04 3.15 2.88 3manA1 PHE 19 HB3 -0.09 -0.04 -0.06 -0.04 3.06 2.83 3manA1 PHE 19 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 3manA1 PHE 19 HE2 0.02 0.04 -0.10 -0.04 7.38 7.30 3manA1 PHE 19 HZ 0.04 0.09 -0.09 -0.04 7.32 7.32 3manA1 ILE 20 H -0.47 0.27 0.01 -0.55 8.25 7.51 3manA1 ILE 20 HA -0.29 0.10 0.83 -0.75 4.18 4.07 3manA1 ILE 20 HB -0.23 0.02 0.07 -0.04 1.89 1.71 3manA1 ILE 20 HG12 -0.15 0.12 -0.14 -0.04 1.49 1.29 3manA1 ILE 20 HG13 -0.16 -0.12 -0.37 -0.04 1.21 0.52 3manA1 ILE 20 HG23 -0.20 0.00 -0.34 -0.04 0.93 0.35 3manA1 ILE 20 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 3manA1 ILE 21 H -0.33 0.11 0.00 -0.55 8.25 7.49 3manA1 ILE 21 HA -0.49 0.04 0.37 -0.75 4.18 3.34 3manA1 ILE 21 HB -0.11 -0.10 0.04 -0.04 1.89 1.69 3manA1 ILE 21 HG12 0.14 0.02 -0.16 -0.04 1.49 1.45 3manA1 ILE 21 HG13 -0.11 0.04 -0.14 -0.04 1.21 0.96 3manA1 ILE 21 HG23 -0.02 0.02 -0.34 -0.04 0.93 0.55 3manA1 ILE 21 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.74 3manA1 ARG 22 H -0.21 0.13 0.05 -0.55 8.46 7.88 3manA1 ARG 22 HA -0.52 0.19 0.81 -0.75 4.34 4.07 3manA1 ARG 22 HB2 -0.19 -0.04 0.24 -0.04 1.90 1.87 3manA1 ARG 22 HB3 -0.26 -0.01 0.13 -0.04 1.80 1.63 3manA1 ARG 22 HG2 -0.37 0.07 -0.51 -0.04 1.67 0.81 3manA1 ARG 22 HG3 -0.24 0.04 -0.21 -0.04 1.67 1.21 3manA1 ARG 22 HD2 -0.48 -0.02 -0.09 -0.04 3.22 2.58 3manA1 ARG 22 HD3 -1.30 -0.02 0.11 -0.04 3.22 1.96 3manA1 GLY 23 H -0.06 0.56 0.28 -0.55 8.43 8.67 3manA1 GLY 23 HA2 -0.02 0.15 0.88 -0.51 4.01 4.51 3manA1 GLY 23 HA3 0.01 0.07 0.40 -0.51 4.01 3.98 3manA1 VAL 24 H -0.01 0.42 0.35 -0.55 8.24 8.45 3manA1 VAL 24 HA -0.01 0.18 0.81 -0.75 4.13 4.36 3manA1 VAL 24 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 3manA1 VAL 24 HG13 -0.16 0.00 -0.18 -0.04 0.97 0.58 3manA1 VAL 24 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 3manA1 SER 25 H -0.01 0.49 0.34 -0.55 8.46 8.73 3manA1 SER 25 HA 0.03 0.24 1.04 -0.75 4.49 5.05 3manA1 SER 25 HB2 -0.23 -0.07 0.20 -0.04 3.95 3.81 3manA1 SER 25 HB3 -0.19 -0.07 -0.02 -0.04 3.93 3.61 3manA1 HIS 26 H -0.01 0.77 0.42 -0.55 8.41 9.04 3manA1 HIS 26 HA -0.08 0.09 0.91 -0.75 4.63 4.80 3manA1 HIS 26 HB2 -0.34 0.08 -0.08 -0.04 3.26 2.88 3manA1 HIS 26 HB3 -0.28 0.04 0.11 -0.04 3.20 3.03 3manA1 HIS 26 HD2 -0.39 0.00 -0.10 -0.04 6.97 6.44 3manA1 HIS 26 HE1 0.28 0.02 -0.07 -0.04 7.75 7.94 3manA1 PRO 27 HA -0.39 0.03 0.46 -0.51 4.44 4.03 3manA1 PRO 27 HB2 0.50 -0.03 0.16 -0.04 2.28 2.88 3manA1 PRO 27 HB3 0.19 0.04 0.05 -0.04 2.02 2.26 3manA1 PRO 27 HG2 0.33 0.03 0.03 -0.04 2.03 2.38 3manA1 PRO 27 HG3 0.19 0.31 0.10 -0.04 2.03 2.59 3manA1 PRO 27 HD2 0.31 0.11 0.19 -0.04 3.68 4.25 3manA1 PRO 27 HD3 -0.11 0.11 0.17 -0.04 3.65 3.77 3manA1 HIS 28 H -0.31 0.44 0.17 -0.55 8.41 8.17 3manA1 HIS 28 HA -0.22 0.10 0.11 -0.75 4.63 3.87 3manA1 HIS 28 HB2 0.04 0.01 0.03 -0.04 3.26 3.31 3manA1 HIS 28 HB3 -0.09 0.12 0.13 -0.04 3.20 3.31 3manA1 HIS 28 HD2 -0.00 -0.01 -0.13 -0.04 6.97 6.78 3manA1 HIS 28 HE1 0.10 0.04 -0.02 -0.04 7.75 7.83 3manA1 ASN 29 H -0.45 0.34 -0.04 -0.55 8.53 7.85 3manA1 ASN 29 HA -0.33 0.07 0.32 -0.75 4.76 4.06 3manA1 ASN 29 HB2 -0.41 0.00 -0.06 -0.04 2.88 2.37 3manA1 ASN 29 HB3 -1.27 -0.07 -0.12 -0.04 2.79 1.29 3manA1 ASN 29 HD21 0.01 0.43 0.08 -0.04 7.03 7.51 3manA1 ASN 29 HD22 -0.10 -0.08 0.07 -0.04 7.74 7.59 3manA1 TRP 30 H -0.53 0.14 -0.35 -0.55 7.97 6.69 3manA1 TRP 30 HA -0.29 0.11 0.60 -0.75 4.62 4.28 3manA1 TRP 30 HB2 -0.20 0.07 0.01 -0.04 3.23 3.07 3manA1 TRP 30 HB3 -0.46 0.00 0.07 -0.04 3.23 2.80 3manA1 TRP 30 HD1 -0.41 0.08 -0.17 -0.04 7.22 6.68 3manA1 TRP 30 HE1 -2.43 -0.05 -0.12 -0.04 10.20 7.56 3manA1 TRP 30 HE3 -0.01 0.08 -0.02 -0.04 7.59 7.60 3manA1 TRP 30 HZ2 -1.78 -0.02 -0.10 -0.04 7.44 5.50 3manA1 TRP 30 HZ3 0.12 0.01 -0.07 -0.04 7.13 7.15 3manA1 TRP 30 HH2 -0.88 0.01 -0.07 -0.04 7.19 6.21 3manA1 TYR 31 H -0.03 0.35 -0.28 -0.55 8.29 7.77 3manA1 TYR 31 HA -0.06 0.13 0.75 -0.75 4.56 4.63 3manA1 TYR 31 HB2 -0.04 0.06 0.05 -0.04 3.06 3.09 3manA1 TYR 31 HB3 -0.15 -0.11 0.10 -0.04 2.98 2.78 3manA1 TYR 31 HD2 0.14 0.03 -0.03 -0.04 7.15 7.25 3manA1 TYR 31 HE2 0.25 0.01 -0.00 -0.04 6.85 7.06 3manA1 PRO 32 HA -0.22 0.10 0.34 -0.51 4.44 4.14 3manA1 PRO 32 HB2 -0.08 -0.00 -0.02 -0.04 2.28 2.14 3manA1 PRO 32 HB3 -0.24 0.05 0.08 -0.04 2.02 1.87 3manA1 PRO 32 HG2 -0.08 -0.03 0.01 -0.04 2.03 1.89 3manA1 PRO 32 HG3 -0.09 0.06 0.02 -0.04 2.03 1.98 3manA1 PRO 32 HD2 -0.11 0.15 -0.14 -0.04 3.68 3.53 3manA1 PRO 32 HD3 -0.16 0.33 -0.25 -0.04 3.65 3.53 3manA1 GLN 33 H -0.12 0.11 -0.37 -0.55 8.47 7.54 3manA1 GLN 33 HA -0.06 0.11 0.48 -0.75 4.36 4.14 3manA1 GLN 33 HB2 -0.18 0.02 0.09 -0.04 2.15 2.03 3manA1 GLN 33 HB3 -0.14 0.01 0.05 -0.04 2.02 1.90 3manA1 GLN 33 HG2 -1.10 0.03 -0.29 -0.04 2.40 0.99 3manA1 GLN 33 HG3 -0.38 0.02 -0.06 -0.04 2.39 1.92 3manA1 GLN 33 HE21 0.05 0.07 0.03 -0.04 6.97 7.09 3manA1 GLN 33 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.53 3manA1 HIS 34 H -0.01 0.50 -0.40 -0.55 8.41 7.96 3manA1 HIS 34 HA 0.02 0.17 0.84 -0.75 4.63 4.91 3manA1 HIS 34 HB2 -0.20 0.15 0.11 -0.04 3.26 3.29 3manA1 HIS 34 HB3 -0.04 -0.08 0.16 -0.04 3.20 3.20 3manA1 HIS 34 HD2 -1.06 -0.00 -0.05 -0.04 6.97 5.81 3manA1 HIS 34 HE1 0.00 0.04 -0.07 -0.04 7.75 7.68 3manA1 THR 35 H 0.15 0.35 -0.35 -0.55 8.28 7.88 3manA1 THR 35 HA 0.40 0.08 0.33 -0.75 4.39 4.44 3manA1 THR 35 HB 0.15 0.01 0.10 -0.04 4.32 4.53 3manA1 THR 35 HG23 0.27 0.06 0.00 -0.04 1.22 1.51 3manA1 GLN 36 H 0.14 0.14 -0.34 -0.55 8.47 7.86 3manA1 GLN 36 HA 0.07 0.11 0.38 -0.75 4.36 4.16 3manA1 GLN 36 HB2 0.07 0.02 0.10 -0.04 2.15 2.30 3manA1 GLN 36 HB3 0.10 0.03 0.08 -0.04 2.02 2.18 3manA1 GLN 36 HG2 0.13 -0.01 -0.34 -0.04 2.40 2.14 3manA1 GLN 36 HG3 0.12 0.02 -0.02 -0.04 2.39 2.47 3manA1 GLN 36 HE21 0.15 -0.04 0.02 -0.04 6.97 7.06 3manA1 GLN 36 HE22 0.25 0.09 -0.00 -0.04 7.69 7.98 3manA1 ALA 37 H 0.00 0.46 -0.39 -0.55 8.40 7.93 3manA1 ALA 37 HA -0.22 0.01 0.35 -0.75 4.34 3.73 3manA1 ALA 37 HB3 -0.76 0.01 0.01 -0.04 1.41 0.63 3manA1 PHE 38 H -0.01 0.34 -0.33 -0.55 8.34 7.79 3manA1 PHE 38 HA -0.30 0.03 0.38 -0.75 4.62 3.98 3manA1 PHE 38 HB2 -0.13 0.05 0.06 -0.04 3.15 3.10 3manA1 PHE 38 HB3 -0.14 0.15 -0.10 -0.04 3.06 2.93 3manA1 PHE 38 HD2 -0.09 0.19 -0.01 -0.04 7.28 7.33 3manA1 PHE 38 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 3manA1 PHE 38 HZ -0.06 -0.07 -0.05 -0.04 7.32 7.10 3manA1 ALA 39 H 0.01 0.16 -0.14 -0.55 8.40 7.88 3manA1 ALA 39 HA -0.07 0.16 0.42 -0.75 4.34 4.09 3manA1 ALA 39 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 3manA1 ASP 40 H -0.14 0.39 -0.15 -0.55 8.40 7.95 3manA1 ASP 40 HA -0.08 0.05 0.37 -0.75 4.63 4.22 3manA1 ASP 40 HB2 -0.16 0.03 0.08 -0.04 2.71 2.63 3manA1 ASP 40 HB3 0.29 -0.03 -0.03 -0.04 2.70 2.89 3manA1 ILE 41 H -0.60 0.66 -0.14 -0.55 8.25 7.62 3manA1 ILE 41 HA -0.56 -0.02 0.41 -0.75 4.18 3.26 3manA1 ILE 41 HB -0.50 0.16 0.12 -0.04 1.89 1.64 3manA1 ILE 41 HG12 -1.15 -0.07 -0.02 -0.04 1.49 0.20 3manA1 ILE 41 HG13 -2.09 -0.00 0.02 -0.04 1.21 -0.90 3manA1 ILE 41 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.59 3manA1 ILE 41 HD13 -0.88 -0.04 -0.15 -0.04 0.88 -0.24 3manA1 LYS 42 H -0.19 0.43 -0.20 -0.55 8.42 7.91 3manA1 LYS 42 HA -0.07 0.13 0.39 -0.75 4.32 4.02 3manA1 LYS 42 HB2 -0.09 0.03 0.10 -0.04 1.87 1.87 3manA1 LYS 42 HB3 -0.10 0.01 0.17 -0.04 1.79 1.83 3manA1 LYS 42 HG2 -0.10 0.03 0.03 -0.04 1.46 1.39 3manA1 LYS 42 HG3 -0.08 -0.11 -0.18 -0.04 1.46 1.05 3manA1 LYS 42 HD2 -0.05 0.01 0.09 -0.04 1.69 1.70 3manA1 LYS 42 HD3 -0.09 0.11 -0.01 -0.04 1.68 1.66 3manA1 LYS 42 HE2 -0.10 -0.03 -0.00 -0.04 2.99 2.81 3manA1 LYS 42 HE3 -0.05 -0.13 0.00 -0.04 2.99 2.78 3manA1 SER 43 H -0.16 0.41 -0.24 -0.55 8.46 7.92 3manA1 SER 43 HA -0.12 0.04 0.33 -0.75 4.49 3.99 3manA1 SER 43 HB2 -0.18 -0.08 0.09 -0.04 3.95 3.74 3manA1 SER 43 HB3 -0.15 0.08 0.13 -0.04 3.93 3.95 3manA1 HIS 44 H -0.17 0.29 -0.42 -0.55 8.41 7.56 3manA1 HIS 44 HA -0.08 0.11 0.70 -0.75 4.63 4.61 3manA1 HIS 44 HB2 -0.89 0.04 0.09 -0.04 3.26 2.46 3manA1 HIS 44 HB3 -1.11 -0.09 0.14 -0.04 3.20 2.10 3manA1 HIS 44 HD2 0.01 0.03 -0.03 -0.04 6.97 6.93 3manA1 HIS 44 HE1 0.03 -0.07 -0.01 -0.04 7.75 7.66 3manA1 GLY 45 H -0.02 0.51 -0.26 -0.55 8.43 8.11 3manA1 GLY 45 HA2 0.02 0.07 0.26 -0.51 4.01 3.86 3manA1 GLY 45 HA3 0.06 0.11 0.66 -0.51 4.01 4.33 3manA1 ALA 46 H 0.13 0.18 -0.03 -0.55 8.40 8.14 3manA1 ALA 46 HA 0.04 0.11 0.49 -0.75 4.34 4.23 3manA1 ALA 46 HB3 0.08 -0.03 0.06 -0.04 1.41 1.48 3manA1 ASN 47 H 0.01 0.47 0.41 -0.55 8.53 8.88 3manA1 ASN 47 HA 0.09 0.33 1.04 -0.75 4.76 5.47 3manA1 ASN 47 HB2 0.32 -0.14 0.24 -0.04 2.88 3.26 3manA1 ASN 47 HB3 0.09 0.11 -0.09 -0.04 2.79 2.86 3manA1 ASN 47 HD21 -0.44 0.38 0.19 -0.04 7.03 7.12 3manA1 ASN 47 HD22 -0.05 0.47 0.18 -0.04 7.74 8.30 3manA1 THR 48 H 0.06 0.26 0.18 -0.55 8.28 8.23 3manA1 THR 48 HA 0.15 0.30 0.82 -0.75 4.39 4.91 3manA1 THR 48 HB 0.07 -0.11 -0.15 -0.04 4.32 4.09 3manA1 THR 48 HG23 0.14 -0.01 -0.28 -0.04 1.22 1.03 3manA1 VAL 49 H 0.11 0.67 0.27 -0.55 8.24 8.74 3manA1 VAL 49 HA 0.01 0.22 0.95 -0.75 4.13 4.56 3manA1 VAL 49 HB -0.06 0.05 -0.07 -0.04 2.12 2.01 3manA1 VAL 49 HG13 0.20 0.00 -0.05 -0.04 0.97 1.08 3manA1 VAL 49 HG23 -0.16 -0.01 -0.12 -0.04 0.95 0.61 3manA1 ARG 50 H 0.06 0.58 0.25 -0.55 8.46 8.80 3manA1 ARG 50 HA 0.13 0.32 0.91 -0.75 4.34 4.94 3manA1 ARG 50 HB2 0.14 0.03 -0.06 -0.04 1.90 1.97 3manA1 ARG 50 HB3 0.14 -0.08 0.05 -0.04 1.80 1.87 3manA1 ARG 50 HG2 0.22 -0.13 -0.27 -0.04 1.67 1.46 3manA1 ARG 50 HG3 0.19 0.10 -0.11 -0.04 1.67 1.81 3manA1 ARG 50 HD2 0.20 0.04 -0.13 -0.04 3.22 3.29 3manA1 ARG 50 HD3 0.26 0.05 -0.11 -0.04 3.22 3.39 3manA1 VAL 51 H 0.15 0.80 0.29 -0.55 8.24 8.93 3manA1 VAL 51 HA 0.07 0.14 0.94 -0.75 4.13 4.52 3manA1 VAL 51 HB 0.15 -0.02 0.11 -0.04 2.12 2.32 3manA1 VAL 51 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.88 3manA1 VAL 51 HG23 0.23 0.04 -0.18 -0.04 0.95 1.00 3manA1 VAL 52 H -0.08 0.45 0.36 -0.55 8.24 8.42 3manA1 VAL 52 HA 0.02 0.12 0.64 -0.75 4.13 4.16 3manA1 VAL 52 HB -0.56 -0.23 0.24 -0.04 2.12 1.53 3manA1 VAL 52 HG13 -1.23 -0.01 -0.13 -0.04 0.97 -0.44 3manA1 VAL 52 HG23 -0.08 0.05 -0.09 -0.04 0.95 0.79 3manA1 LEU 53 H 0.03 0.64 0.47 -0.55 8.37 8.97 3manA1 LEU 53 HA -0.05 0.16 0.96 -0.75 4.35 4.67 3manA1 LEU 53 HB2 0.05 0.08 -0.01 -0.04 1.64 1.71 3manA1 LEU 53 HB3 0.04 -0.01 0.11 -0.04 1.64 1.73 3manA1 LEU 53 HG 0.14 0.06 -0.16 -0.04 1.64 1.65 3manA1 LEU 53 HD13 0.22 0.02 -0.09 -0.04 0.93 1.03 3manA1 LEU 53 HD23 0.14 0.03 -0.11 -0.04 0.89 0.91 3manA1 SER 54 H -0.09 0.30 0.24 -0.55 8.46 8.37 3manA1 SER 54 HA -0.00 -0.02 0.99 -0.75 4.49 4.71 3manA1 SER 54 HB2 0.21 0.06 -0.11 -0.04 3.95 4.07 3manA1 SER 54 HB3 0.04 0.39 -0.12 -0.04 3.93 4.20 3manA1 ASN 55 H -0.22 0.02 0.15 -0.55 8.53 7.93 3manA1 ASN 55 HA -1.32 0.31 0.78 -0.75 4.76 3.78 3manA1 ASN 55 HB2 -0.40 0.16 0.17 -0.04 2.88 2.77 3manA1 ASN 55 HB3 -0.74 0.04 0.07 -0.04 2.79 2.12 3manA1 ASN 55 HD21 -0.09 -0.07 -0.23 -0.04 7.03 6.61 3manA1 ASN 55 HD22 -0.13 0.27 -0.35 -0.04 7.74 7.50 3manA1 GLY 56 H -0.08 -0.09 -0.37 -0.55 8.43 7.35 3manA1 GLY 56 HA2 -0.00 0.19 0.21 -0.51 4.01 3.89 3manA1 GLY 56 HA3 -0.04 0.20 0.55 -0.51 4.01 4.20 3manA1 VAL 57 H -0.06 -0.18 -0.21 -0.55 8.24 7.24 3manA1 VAL 57 HA -0.06 0.22 0.63 -0.75 4.13 4.17 3manA1 VAL 57 HB -0.06 -0.21 0.06 -0.04 2.12 1.87 3manA1 VAL 57 HG13 -0.06 0.06 -0.21 -0.04 0.97 0.72 3manA1 VAL 57 HG23 -0.06 0.00 -0.10 -0.04 0.95 0.75 3manA1 ARG 58 H -0.11 -0.25 0.06 -0.55 8.46 7.61 3manA1 ARG 58 HA -0.32 0.33 0.93 -0.75 4.34 4.53 3manA1 ARG 58 HB2 -0.66 -0.20 0.08 -0.04 1.90 1.08 3manA1 ARG 58 HB3 -1.62 -0.00 -0.11 -0.04 1.80 0.02 3manA1 ARG 58 HG2 -0.38 0.04 -0.02 -0.04 1.67 1.28 3manA1 ARG 58 HG3 -0.26 0.22 -0.14 -0.04 1.67 1.45 3manA1 ARG 58 HD2 -0.20 0.07 -0.24 -0.04 3.22 2.81 3manA1 ARG 58 HD3 -0.49 -0.08 -0.07 -0.04 3.22 2.54 3manA1 TRP 59 H 0.12 -0.26 -0.02 -0.55 7.97 7.26 3manA1 TRP 59 HA 0.08 0.32 0.75 -0.75 4.62 5.02 3manA1 TRP 59 HB2 0.15 -0.15 -0.02 -0.04 3.23 3.17 3manA1 TRP 59 HB3 0.20 0.02 0.09 -0.04 3.23 3.50 3manA1 TRP 59 HD1 0.14 0.06 -0.03 -0.04 7.22 7.35 3manA1 TRP 59 HE1 -0.10 0.03 -0.08 -0.04 10.20 10.01 3manA1 TRP 59 HE3 0.25 -0.18 -0.09 -0.04 7.59 7.53 3manA1 TRP 59 HZ2 0.01 0.03 -0.09 -0.04 7.44 7.35 3manA1 TRP 59 HZ3 0.42 -0.01 -0.45 -0.04 7.13 7.05 3manA1 TRP 59 HH2 0.39 0.06 -0.11 -0.04 7.19 7.49 3manA1 SER 60 H 0.30 0.19 0.06 -0.55 8.46 8.47 3manA1 SER 60 HA 0.08 0.18 0.80 -0.75 4.49 4.79 3manA1 SER 60 HB2 0.07 0.04 0.05 -0.04 3.95 4.07 3manA1 SER 60 HB3 0.06 0.06 0.05 -0.04 3.93 4.05 3manA1 LYS 61 H 0.02 0.20 0.08 -0.55 8.42 8.17 3manA1 LYS 61 HA -0.07 0.00 0.15 -0.75 4.32 3.65 3manA1 LYS 61 HB2 -0.02 0.02 -0.12 -0.04 1.87 1.71 3manA1 LYS 61 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 3manA1 LYS 61 HG2 0.14 0.01 -0.46 -0.04 1.46 1.12 3manA1 LYS 61 HG3 -0.10 -0.00 -0.11 -0.04 1.46 1.21 3manA1 LYS 61 HD2 0.05 0.15 -0.08 -0.04 1.69 1.77 3manA1 LYS 61 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.58 3manA1 LYS 61 HE2 0.16 -0.05 -0.13 -0.04 2.99 2.93 3manA1 LYS 61 HE3 0.29 0.03 -0.03 -0.04 2.99 3.23 3manA1 ASN 62 H -0.01 0.37 0.28 -0.55 8.53 8.62 3manA1 ASN 62 HA 0.07 0.10 0.79 -0.75 4.76 4.97 3manA1 ASN 62 HB2 0.15 -0.02 0.25 -0.04 2.88 3.22 3manA1 ASN 62 HB3 0.14 0.03 0.05 -0.04 2.79 2.96 3manA1 ASN 62 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 3manA1 ASN 62 HD22 0.12 0.01 0.02 -0.04 7.74 7.85 3manA1 GLY 63 H 0.07 0.16 0.11 -0.55 8.43 8.23 3manA1 GLY 63 HA2 0.09 0.19 0.43 -0.51 4.01 4.21 3manA1 GLY 63 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 3manA1 PRO 64 HA 0.01 0.11 0.41 -0.51 4.44 4.46 3manA1 PRO 64 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 3manA1 PRO 64 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 3manA1 PRO 64 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 3manA1 PRO 64 HG3 -0.01 0.17 0.08 -0.04 2.03 2.23 3manA1 PRO 64 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 3manA1 PRO 64 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 3manA1 SER 65 H 0.02 0.13 -0.11 -0.55 8.46 7.96 3manA1 SER 65 HA 0.01 0.14 0.48 -0.75 4.49 4.37 3manA1 SER 65 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 3manA1 SER 65 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 3manA1 ASP 66 H 0.04 0.09 -0.31 -0.55 8.40 7.67 3manA1 ASP 66 HA 0.06 0.07 0.46 -0.75 4.63 4.46 3manA1 ASP 66 HB2 0.07 -0.03 0.10 -0.04 2.71 2.80 3manA1 ASP 66 HB3 0.09 0.14 0.10 -0.04 2.70 2.99 3manA1 VAL 67 H 0.05 0.59 -0.12 -0.55 8.24 8.21 3manA1 VAL 67 HA 0.03 -0.02 0.34 -0.75 4.13 3.72 3manA1 VAL 67 HB 0.04 0.08 0.05 -0.04 2.12 2.25 3manA1 VAL 67 HG13 0.09 0.00 -0.10 -0.04 0.97 0.92 3manA1 VAL 67 HG23 0.10 0.02 -0.10 -0.04 0.95 0.92 3manA1 ALA 68 H 0.01 0.53 -0.20 -0.55 8.40 8.19 3manA1 ALA 68 HA -0.00 0.09 0.43 -0.75 4.34 4.10 3manA1 ALA 68 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3manA1 ASN 69 H -0.02 0.44 -0.25 -0.55 8.53 8.16 3manA1 ASN 69 HA -0.07 0.02 0.47 -0.75 4.76 4.43 3manA1 ASN 69 HB2 -0.01 0.05 0.15 -0.04 2.88 3.02 3manA1 ASN 69 HB3 -0.02 0.13 0.21 -0.04 2.79 3.06 3manA1 ASN 69 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 3manA1 ASN 69 HD22 -0.05 0.01 0.07 -0.04 7.74 7.73 3manA1 VAL 70 H -0.09 0.50 -0.09 -0.55 8.24 8.01 3manA1 VAL 70 HA -0.41 -0.02 0.40 -0.75 4.13 3.34 3manA1 VAL 70 HB -0.09 0.16 0.13 -0.04 2.12 2.28 3manA1 VAL 70 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 3manA1 VAL 70 HG23 -0.43 0.02 -0.02 -0.04 0.95 0.47 3manA1 ILE 71 H -0.07 0.57 -0.16 -0.55 8.25 8.04 3manA1 ILE 71 HA -0.04 0.00 0.47 -0.75 4.18 3.87 3manA1 ILE 71 HB -0.02 0.12 0.17 -0.04 1.89 2.11 3manA1 ILE 71 HG12 0.06 -0.04 0.02 -0.04 1.49 1.48 3manA1 ILE 71 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 3manA1 ILE 71 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.80 3manA1 ILE 71 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.83 3manA1 SER 72 H -0.10 0.56 -0.12 -0.55 8.46 8.25 3manA1 SER 72 HA -0.11 0.02 0.54 -0.75 4.49 4.19 3manA1 SER 72 HB2 -0.08 -0.06 0.10 -0.04 3.95 3.87 3manA1 SER 72 HB3 -0.08 0.08 0.15 -0.04 3.93 4.04 3manA1 LEU 73 H -0.27 0.51 -0.17 -0.55 8.37 7.90 3manA1 LEU 73 HA -0.22 -0.00 0.38 -0.75 4.35 3.75 3manA1 LEU 73 HB2 -0.89 0.10 0.17 -0.04 1.64 0.98 3manA1 LEU 73 HB3 -0.77 -0.08 0.02 -0.04 1.64 0.76 3manA1 LEU 73 HG -0.24 0.13 0.03 -0.04 1.64 1.52 3manA1 LEU 73 HD13 -0.27 -0.03 -0.02 -0.04 0.93 0.56 3manA1 LEU 73 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 3manA1 CYS 74 H -0.27 0.54 -0.11 -0.55 8.50 8.11 3manA1 CYS 74 HA -0.01 -0.03 0.41 -0.75 4.58 4.20 3manA1 CYS 74 HB2 -0.02 0.09 0.21 -0.04 2.97 3.21 3manA1 CYS 74 HB3 0.08 0.27 -0.05 -0.04 2.97 3.24 3manA1 LYS 75 H -0.09 0.59 -0.09 -0.55 8.42 8.27 3manA1 LYS 75 HA 0.09 0.04 0.39 -0.75 4.32 4.08 3manA1 LYS 75 HB2 -0.13 0.04 0.18 -0.04 1.87 1.92 3manA1 LYS 75 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 3manA1 LYS 75 HG2 -0.39 -0.04 0.02 -0.04 1.46 1.01 3manA1 LYS 75 HG3 -0.08 0.07 0.09 -0.04 1.46 1.49 3manA1 LYS 75 HD2 -0.36 -0.05 -0.03 -0.04 1.69 1.21 3manA1 LYS 75 HD3 -0.22 -0.01 -0.10 -0.04 1.68 1.32 3manA1 LYS 75 HE2 -0.39 -0.00 -0.02 -0.04 2.99 2.54 3manA1 LYS 75 HE3 -1.51 -0.02 -0.03 -0.04 2.99 1.40 3manA1 GLN 76 H -0.11 0.68 -0.05 -0.55 8.47 8.45 3manA1 GLN 76 HA -0.08 0.01 0.35 -0.75 4.36 3.89 3manA1 GLN 76 HB2 -0.09 0.05 0.10 -0.04 2.15 2.17 3manA1 GLN 76 HB3 -0.10 0.02 0.02 -0.04 2.02 1.92 3manA1 GLN 76 HG2 -0.06 0.03 0.11 -0.04 2.40 2.43 3manA1 GLN 76 HG3 -0.06 -0.06 0.03 -0.04 2.39 2.27 3manA1 GLN 76 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 3manA1 GLN 76 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 3manA1 ASN 77 H -0.13 0.39 -0.45 -0.55 8.53 7.79 3manA1 ASN 77 HA -0.12 0.11 0.74 -0.75 4.76 4.73 3manA1 ASN 77 HB2 -0.06 0.13 0.03 -0.04 2.88 2.95 3manA1 ASN 77 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.69 3manA1 ASN 77 HD21 -0.05 -0.14 -0.07 -0.04 7.03 6.74 3manA1 ASN 77 HD22 -0.07 0.43 0.02 -0.04 7.74 8.07 3manA1 ARG 78 H -0.40 0.42 -0.37 -0.55 8.46 7.56 3manA1 ARG 78 HA -2.02 0.01 0.28 -0.75 4.34 1.85 3manA1 ARG 78 HB2 -0.32 0.10 -0.01 -0.04 1.90 1.63 3manA1 ARG 78 HB3 -0.63 -0.09 0.16 -0.04 1.80 1.20 3manA1 ARG 78 HG2 -0.32 -0.00 0.03 -0.04 1.67 1.33 3manA1 ARG 78 HG3 -0.30 0.08 -0.15 -0.04 1.67 1.27 3manA1 ARG 78 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.05 3manA1 ARG 78 HD3 -0.12 0.00 -0.09 -0.04 3.22 2.97 3manA1 LEU 79 H -0.28 0.57 -0.08 -0.55 8.37 8.04 3manA1 LEU 79 HA 0.01 0.26 0.81 -0.75 4.35 4.68 3manA1 LEU 79 HB2 0.03 -0.06 -0.06 -0.04 1.64 1.50 3manA1 LEU 79 HB3 0.07 -0.07 -0.27 -0.04 1.64 1.33 3manA1 LEU 79 HG -0.07 0.24 -0.41 -0.04 1.64 1.36 3manA1 LEU 79 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.78 3manA1 LEU 79 HD23 -0.01 -0.01 -0.37 -0.04 0.89 0.45 3manA1 ILE 80 H 0.21 0.63 0.33 -0.55 8.25 8.88 3manA1 ILE 80 HA 0.22 0.17 0.67 -0.75 4.18 4.49 3manA1 ILE 80 HB 0.23 -0.02 0.18 -0.04 1.89 2.24 3manA1 ILE 80 HG12 -0.00 0.06 0.10 -0.04 1.49 1.61 3manA1 ILE 80 HG13 -0.68 -0.06 -0.00 -0.04 1.21 0.42 3manA1 ILE 80 HG23 0.08 -0.02 -0.25 -0.04 0.93 0.70 3manA1 ILE 80 HD13 -0.12 -0.01 0.02 -0.04 0.88 0.74 3manA1 CYS 81 H 0.16 0.73 0.37 -0.55 8.50 9.21 3manA1 CYS 81 HA 0.14 0.13 0.83 -0.75 4.58 4.93 3manA1 CYS 81 HB2 0.13 0.15 0.18 -0.04 2.97 3.40 3manA1 CYS 81 HB3 0.12 -0.09 0.18 -0.04 2.97 3.14 3manA1 MET 82 H 0.13 0.77 0.33 -0.55 8.47 9.16 3manA1 MET 82 HA 0.10 0.21 0.96 -0.75 4.52 5.04 3manA1 MET 82 HB2 0.12 0.01 -0.09 -0.04 2.15 2.15 3manA1 MET 82 HB3 0.13 -0.09 0.16 -0.04 2.03 2.19 3manA1 MET 82 HG2 0.14 -0.03 -0.36 -0.04 2.63 2.34 3manA1 MET 82 HG3 0.09 0.04 -0.20 -0.04 2.56 2.45 3manA1 MET 82 HE3 0.11 0.01 -0.23 -0.04 2.10 1.94 3manA1 LEU 83 H 0.10 0.58 0.30 -0.55 8.37 8.81 3manA1 LEU 83 HA 0.22 0.09 0.83 -0.75 4.35 4.74 3manA1 LEU 83 HB2 0.30 0.00 0.09 -0.04 1.64 1.98 3manA1 LEU 83 HB3 0.47 -0.05 -0.00 -0.04 1.64 2.02 3manA1 LEU 83 HG 0.14 0.12 -0.05 -0.04 1.64 1.81 3manA1 LEU 83 HD13 0.21 0.00 -0.07 -0.04 0.93 1.03 3manA1 LEU 83 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.84 3manA1 GLU 84 H 0.28 0.49 0.30 -0.55 8.60 9.12 3manA1 GLU 84 HA 0.48 0.44 0.82 -0.75 4.29 5.28 3manA1 GLU 84 HB2 0.27 -0.05 -0.12 -0.04 2.09 2.16 3manA1 GLU 84 HB3 0.25 0.05 -0.31 -0.04 1.99 1.95 3manA1 GLU 84 HG2 0.29 0.03 -0.24 -0.04 2.34 2.37 3manA1 GLU 84 HG3 0.23 0.17 -0.02 -0.04 2.34 2.68 3manA1 VAL 85 H 0.43 0.46 0.02 -0.55 8.24 8.60 3manA1 VAL 85 HA 0.03 0.15 0.77 -0.75 4.13 4.32 3manA1 VAL 85 HB 0.13 0.27 0.30 -0.04 2.12 2.78 3manA1 VAL 85 HG13 -0.08 -0.10 -0.04 -0.04 0.97 0.70 3manA1 VAL 85 HG23 -0.51 0.03 -0.08 -0.04 0.95 0.35 3manA1 HIS 86 H 0.21 0.68 0.35 -0.55 8.41 9.10 3manA1 HIS 86 HA 0.22 0.10 0.52 -0.75 4.63 4.72 3manA1 HIS 86 HB2 -0.00 0.09 0.12 -0.04 3.26 3.43 3manA1 HIS 86 HB3 0.25 -0.02 0.01 -0.04 3.20 3.40 3manA1 HIS 86 HD2 0.56 0.01 -0.06 -0.04 6.97 7.44 3manA1 HIS 86 HE1 0.16 0.04 -0.09 -0.04 7.75 7.81 3manA1 ASP 87 H 0.24 0.03 -0.09 -0.55 8.40 8.03 3manA1 ASP 87 HA 0.40 0.17 0.19 -0.75 4.63 4.64 3manA1 ASP 87 HB2 0.03 0.08 0.03 -0.04 2.71 2.82 3manA1 ASP 87 HB3 0.01 0.08 0.15 -0.04 2.70 2.89 3manA1 THR 88 H 0.07 0.12 -0.46 -0.55 8.28 7.47 3manA1 THR 88 HA -0.03 0.23 0.53 -0.75 4.39 4.36 3manA1 THR 88 HB -0.11 -0.00 -0.10 -0.04 4.32 4.07 3manA1 THR 88 HG23 -0.05 -0.02 -0.28 -0.04 1.22 0.83 3manA1 THR 89 H 0.08 0.30 -0.34 -0.55 8.28 7.77 3manA1 THR 89 HA -0.05 0.25 0.15 -0.75 4.39 3.99 3manA1 THR 89 HB 0.25 -0.03 0.02 -0.04 4.32 4.53 3manA1 THR 89 HG23 0.31 -0.03 -0.19 -0.04 1.22 1.27 3manA1 GLY 90 H -0.38 0.58 0.17 -0.55 8.43 8.26 3manA1 GLY 90 HA2 -1.44 -0.09 0.06 -0.51 4.01 2.02 3manA1 GLY 90 HA3 -1.13 0.04 0.42 -0.51 4.01 2.82 3manA1 TYR 91 H -0.17 0.58 -0.29 -0.55 8.29 7.87 3manA1 TYR 91 HA -0.15 0.05 0.23 -0.75 4.56 3.94 3manA1 TYR 91 HB2 -0.22 0.26 0.06 -0.04 3.06 3.12 3manA1 TYR 91 HB3 -0.42 0.33 0.20 -0.04 2.98 3.05 3manA1 TYR 91 HD2 -0.06 0.05 -0.25 -0.04 7.15 6.85 3manA1 TYR 91 HE2 0.03 0.02 -0.07 -0.04 6.85 6.78 3manA1 GLY 92 H -0.78 0.26 0.11 -0.55 8.43 7.47 3manA1 GLY 92 HA2 -0.43 0.06 0.36 -0.51 4.01 3.49 3manA1 GLY 92 HA3 -0.17 0.06 0.76 -0.51 4.01 4.14 3manA1 GLU 93 H -0.19 0.44 -0.16 -0.55 8.60 8.14 3manA1 GLU 93 HA 0.01 0.17 0.84 -0.75 4.29 4.56 3manA1 GLU 93 HB2 0.06 -0.25 -0.02 -0.04 2.09 1.84 3manA1 GLU 93 HB3 0.06 0.08 0.17 -0.04 1.99 2.25 3manA1 GLU 93 HG2 0.34 0.09 -0.08 -0.04 2.34 2.65 3manA1 GLU 93 HG3 0.17 0.06 0.08 -0.04 2.34 2.61 3manA1 GLN 94 H -0.10 0.56 0.17 -0.55 8.47 8.55 3manA1 GLN 94 HA 0.14 0.05 0.53 -0.75 4.36 4.32 3manA1 GLN 94 HB2 0.27 -0.07 0.08 -0.04 2.15 2.38 3manA1 GLN 94 HB3 -0.05 -0.00 -0.02 -0.04 2.02 1.91 3manA1 GLN 94 HG2 0.11 0.14 -0.09 -0.04 2.40 2.52 3manA1 GLN 94 HG3 0.03 0.08 -0.44 -0.04 2.39 2.02 3manA1 GLN 94 HE21 0.05 -0.07 -0.00 -0.04 6.97 6.91 3manA1 GLN 94 HE22 0.01 0.43 -0.03 -0.04 7.69 8.06 3manA1 SER 95 H 0.03 0.13 0.18 -0.55 8.46 8.26 3manA1 SER 95 HA -0.03 0.02 0.46 -0.75 4.49 4.18 3manA1 SER 95 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 3manA1 SER 95 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 3manA1 GLY 96 H -0.03 0.11 0.16 -0.55 8.43 8.12 3manA1 GLY 96 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 3manA1 GLY 96 HA3 -0.07 0.11 0.33 -0.51 4.01 3.87 3manA1 ALA 97 H -0.01 0.20 -0.32 -0.55 8.40 7.72 3manA1 ALA 97 HA -0.03 0.14 0.47 -0.75 4.34 4.16 3manA1 ALA 97 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.29 3manA1 SER 98 H -0.01 0.51 0.08 -0.55 8.46 8.50 3manA1 SER 98 HA -0.03 0.08 0.52 -0.75 4.49 4.30 3manA1 SER 98 HB2 -0.04 -0.09 -0.07 -0.04 3.95 3.71 3manA1 SER 98 HB3 -0.04 -0.09 -0.40 -0.04 3.93 3.36 3manA1 THR 99 H -0.15 0.09 0.14 -0.55 8.28 7.81 3manA1 THR 99 HA -0.71 0.27 0.70 -0.75 4.39 3.90 3manA1 THR 99 HB -0.31 -0.03 0.16 -0.04 4.32 4.09 3manA1 THR 99 HG23 -0.42 0.06 0.02 -0.04 1.22 0.84 3manA1 LEU 100 H -0.25 0.24 0.13 -0.55 8.37 7.94 3manA1 LEU 100 HA -0.06 0.11 0.43 -0.75 4.35 4.08 3manA1 LEU 100 HB2 -0.07 0.00 0.06 -0.04 1.64 1.58 3manA1 LEU 100 HB3 -0.03 0.07 -0.04 -0.04 1.64 1.60 3manA1 LEU 100 HG -0.16 0.02 -0.01 -0.04 1.64 1.45 3manA1 LEU 100 HD13 0.00 0.02 -0.12 -0.04 0.93 0.79 3manA1 LEU 100 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3manA1 ASP 101 H -0.09 0.08 -0.14 -0.55 8.40 7.70 3manA1 ASP 101 HA -0.01 0.16 0.47 -0.75 4.63 4.49 3manA1 ASP 101 HB2 -0.04 0.02 0.08 -0.04 2.71 2.73 3manA1 ASP 101 HB3 -0.04 -0.02 0.03 -0.04 2.70 2.63 3manA1 GLN 102 H -0.07 0.04 -0.32 -0.55 8.47 7.58 3manA1 GLN 102 HA -0.01 0.12 0.42 -0.75 4.36 4.13 3manA1 GLN 102 HB2 -0.07 0.01 0.09 -0.04 2.15 2.14 3manA1 GLN 102 HB3 -0.05 0.04 0.00 -0.04 2.02 1.98 3manA1 GLN 102 HG2 -0.02 0.10 0.01 -0.04 2.40 2.44 3manA1 GLN 102 HG3 -0.05 -0.08 0.01 -0.04 2.39 2.24 3manA1 GLN 102 HE21 -0.02 0.07 -0.01 -0.04 6.97 6.97 3manA1 GLN 102 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 3manA1 ALA 103 H -0.03 0.33 -0.27 -0.55 8.40 7.89 3manA1 ALA 103 HA -0.10 -0.04 0.54 -0.75 4.34 3.98 3manA1 ALA 103 HB3 0.08 0.07 0.09 -0.04 1.41 1.61 3manA1 VAL 104 H 0.07 0.53 -0.12 -0.55 8.24 8.17 3manA1 VAL 104 HA 0.32 0.02 0.45 -0.75 4.13 4.18 3manA1 VAL 104 HB 0.05 0.07 0.18 -0.04 2.12 2.37 3manA1 VAL 104 HG13 0.04 0.00 -0.11 -0.04 0.97 0.86 3manA1 VAL 104 HG23 0.06 0.04 0.05 -0.04 0.95 1.06 3manA1 ASP 105 H 0.04 0.42 -0.17 -0.55 8.40 8.15 3manA1 ASP 105 HA 0.05 0.04 0.36 -0.75 4.63 4.33 3manA1 ASP 105 HB2 0.03 0.13 0.15 -0.04 2.71 2.97 3manA1 ASP 105 HB3 0.04 -0.01 0.01 -0.04 2.70 2.69 3manA1 TYR 106 H 0.06 0.34 -0.35 -0.55 8.29 7.79 3manA1 TYR 106 HA -0.09 0.03 0.50 -0.75 4.56 4.25 3manA1 TYR 106 HB2 -0.18 0.00 0.15 -0.04 3.06 2.99 3manA1 TYR 106 HB3 -0.40 0.18 0.21 -0.04 2.98 2.93 3manA1 TYR 106 HD2 -0.66 0.04 -0.03 -0.04 7.15 6.46 3manA1 TYR 106 HE2 -0.42 0.03 -0.10 -0.04 6.85 6.32 3manA1 TRP 107 H -0.09 0.51 0.00 -0.55 7.97 7.84 3manA1 TRP 107 HA -0.23 -0.01 0.43 -0.75 4.62 4.06 3manA1 TRP 107 HB2 -0.25 0.08 0.12 -0.04 3.23 3.15 3manA1 TRP 107 HB3 -0.48 -0.00 -0.04 -0.04 3.23 2.67 3manA1 TRP 107 HD1 -0.08 -0.07 -0.25 -0.04 7.22 6.78 3manA1 TRP 107 HE1 0.01 0.37 0.10 -0.04 10.20 10.64 3manA1 TRP 107 HE3 -0.13 0.02 -0.05 -0.04 7.59 7.38 3manA1 TRP 107 HZ2 0.08 0.03 -0.18 -0.04 7.44 7.33 3manA1 TRP 107 HZ3 0.00 0.01 -0.12 -0.04 7.13 6.98 3manA1 TRP 107 HH2 0.09 -0.11 -0.43 -0.04 7.19 6.70 3manA1 ILE 108 H 0.14 0.60 -0.21 -0.55 8.25 8.23 3manA1 ILE 108 HA 0.41 0.05 0.41 -0.75 4.18 4.29 3manA1 ILE 108 HB 0.10 0.09 0.14 -0.04 1.89 2.18 3manA1 ILE 108 HG12 0.31 0.02 0.02 -0.04 1.49 1.80 3manA1 ILE 108 HG13 0.13 0.06 0.03 -0.04 1.21 1.38 3manA1 ILE 108 HG23 0.11 -0.01 -0.03 -0.04 0.93 0.96 3manA1 ILE 108 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 3manA1 GLU 109 H 0.02 0.42 -0.18 -0.55 8.60 8.31 3manA1 GLU 109 HA 0.02 0.01 0.43 -0.75 4.29 4.01 3manA1 GLU 109 HB2 -0.09 0.14 0.18 -0.04 2.09 2.27 3manA1 GLU 109 HB3 -0.01 -0.10 0.10 -0.04 1.99 1.94 3manA1 GLU 109 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 3manA1 GLU 109 HG3 0.03 0.41 0.15 -0.04 2.34 2.89 3manA1 LEU 110 H -0.04 0.46 -0.37 -0.55 8.37 7.87 3manA1 LEU 110 HA -0.02 0.02 0.68 -0.75 4.35 4.28 3manA1 LEU 110 HB2 0.08 0.20 0.07 -0.04 1.64 1.95 3manA1 LEU 110 HB3 0.04 -0.12 0.11 -0.04 1.64 1.63 3manA1 LEU 110 HG -0.66 0.20 -0.00 -0.04 1.64 1.14 3manA1 LEU 110 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.39 3manA1 LEU 110 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 3manA1 LYS 111 H 0.12 0.56 -0.38 -0.55 8.42 8.16 3manA1 LYS 111 HA 0.03 -0.00 0.32 -0.75 4.32 3.91 3manA1 LYS 111 HB2 0.08 0.11 0.21 -0.04 1.87 2.24 3manA1 LYS 111 HB3 -0.01 -0.03 0.15 -0.04 1.79 1.86 3manA1 LYS 111 HG2 -0.19 -0.06 -0.12 -0.04 1.46 1.05 3manA1 LYS 111 HG3 -0.62 -0.03 0.02 -0.04 1.46 0.79 3manA1 LYS 111 HD2 -0.09 0.06 0.09 -0.04 1.69 1.70 3manA1 LYS 111 HD3 -0.06 -0.07 0.04 -0.04 1.68 1.55 3manA1 LYS 111 HE2 -0.12 -0.10 0.01 -0.04 2.99 2.73 3manA1 LYS 111 HE3 -0.26 0.01 0.04 -0.04 2.99 2.75 3manA1 SER 112 H 0.01 0.16 -0.18 -0.55 8.46 7.90 3manA1 SER 112 HA -0.02 0.10 0.35 -0.75 4.49 4.16 3manA1 SER 112 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 3manA1 SER 112 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 3manA1 VAL 113 H 0.03 0.27 -0.23 -0.55 8.24 7.76 3manA1 VAL 113 HA 0.02 0.18 0.75 -0.75 4.13 4.33 3manA1 VAL 113 HB 0.03 -0.02 0.07 -0.04 2.12 2.15 3manA1 VAL 113 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3manA1 VAL 113 HG23 0.04 -0.00 0.01 -0.04 0.95 0.95 3manA1 LEU 114 H 0.06 0.34 -0.11 -0.55 8.37 8.12 3manA1 LEU 114 HA 0.13 0.13 0.75 -0.75 4.35 4.61 3manA1 LEU 114 HB2 0.17 0.07 0.00 -0.04 1.64 1.84 3manA1 LEU 114 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.48 3manA1 LEU 114 HG 0.15 0.07 -0.10 -0.04 1.64 1.72 3manA1 LEU 114 HD13 0.33 -0.01 -0.12 -0.04 0.93 1.09 3manA1 LEU 114 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 3manA1 GLN 115 H 0.00 0.62 0.12 -0.55 8.47 8.67 3manA1 GLN 115 HA 0.05 -0.06 0.51 -0.75 4.36 4.10 3manA1 GLN 115 HB2 -0.05 0.03 0.08 -0.04 2.15 2.17 3manA1 GLN 115 HB3 -0.07 0.00 0.06 -0.04 2.02 1.97 3manA1 GLN 115 HG2 -0.19 0.22 0.16 -0.04 2.40 2.55 3manA1 GLN 115 HG3 -0.15 -0.04 -0.01 -0.04 2.39 2.14 3manA1 GLN 115 HE21 -0.21 0.39 0.01 -0.04 6.97 7.12 3manA1 GLN 115 HE22 -0.16 -0.06 0.03 -0.04 7.69 7.46 3manA1 GLY 116 H -0.06 0.14 0.22 -0.55 8.43 8.18 3manA1 GLY 116 HA2 -0.03 0.04 0.35 -0.51 4.01 3.87 3manA1 GLY 116 HA3 -0.00 0.17 0.63 -0.51 4.01 4.29 3manA1 GLU 117 H 0.08 0.45 -0.14 -0.55 8.60 8.44 3manA1 GLU 117 HA 0.22 0.18 0.75 -0.75 4.29 4.68 3manA1 GLU 117 HB2 0.22 0.15 0.14 -0.04 2.09 2.55 3manA1 GLU 117 HB3 0.19 -0.12 0.17 -0.04 1.99 2.20 3manA1 GLU 117 HG2 0.08 0.13 -0.32 -0.04 2.34 2.19 3manA1 GLU 117 HG3 0.08 0.07 0.02 -0.04 2.34 2.47 3manA1 GLU 118 H -0.13 0.20 -0.20 -0.55 8.60 7.92 3manA1 GLU 118 HA -0.18 0.15 0.37 -0.75 4.29 3.87 3manA1 GLU 118 HB2 -0.19 0.11 -0.10 -0.04 2.09 1.87 3manA1 GLU 118 HB3 -0.21 -0.09 0.11 -0.04 1.99 1.76 3manA1 GLU 118 HG2 -0.37 0.17 -0.01 -0.04 2.34 2.10 3manA1 GLU 118 HG3 -1.21 -0.09 0.04 -0.04 2.34 1.03 3manA1 ASP 119 H -0.18 0.18 -0.29 -0.55 8.40 7.56 3manA1 ASP 119 HA -0.27 -0.04 0.75 -0.75 4.63 4.31 3manA1 ASP 119 HB2 -1.01 0.08 -0.04 -0.04 2.71 1.69 3manA1 ASP 119 HB3 -0.75 -0.02 0.06 -0.04 2.70 1.95 3manA1 TYR 120 H -0.01 0.45 -0.13 -0.55 8.29 8.05 3manA1 TYR 120 HA -0.08 0.19 1.00 -0.75 4.56 4.92 3manA1 TYR 120 HB2 0.02 0.08 0.01 -0.04 3.06 3.13 3manA1 TYR 120 HB3 0.06 0.01 0.06 -0.04 2.98 3.06 3manA1 TYR 120 HD2 -0.09 0.01 -0.05 -0.04 7.15 6.98 3manA1 TYR 120 HE2 -0.28 0.05 -0.08 -0.04 6.85 6.50 3manA1 VAL 121 H 0.12 0.31 0.18 -0.55 8.24 8.30 3manA1 VAL 121 HA 0.12 0.32 1.14 -0.75 4.13 4.96 3manA1 VAL 121 HB 0.24 0.02 0.11 -0.04 2.12 2.45 3manA1 VAL 121 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.79 3manA1 VAL 121 HG23 0.15 -0.02 -0.06 -0.04 0.95 0.98 3manA1 LEU 122 H 0.08 0.54 0.28 -0.55 8.37 8.72 3manA1 LEU 122 HA 0.04 0.26 0.86 -0.75 4.35 4.76 3manA1 LEU 122 HB2 0.07 -0.11 -0.03 -0.04 1.64 1.53 3manA1 LEU 122 HB3 0.03 0.02 -0.18 -0.04 1.64 1.47 3manA1 LEU 122 HG 0.07 -0.03 -0.34 -0.04 1.64 1.30 3manA1 LEU 122 HD13 0.12 -0.01 -0.23 -0.04 0.93 0.77 3manA1 LEU 122 HD23 0.05 0.03 -0.14 -0.04 0.89 0.78 3manA1 ILE 123 H -0.12 0.60 0.17 -0.55 8.25 8.34 3manA1 ILE 123 HA -0.37 0.17 0.96 -0.75 4.18 4.19 3manA1 ILE 123 HB -0.50 0.04 0.09 -0.04 1.89 1.48 3manA1 ILE 123 HG12 -0.67 0.00 -0.16 -0.04 1.49 0.62 3manA1 ILE 123 HG13 -0.39 0.02 -0.29 -0.04 1.21 0.51 3manA1 ILE 123 HG23 -1.74 -0.03 -0.23 -0.04 0.93 -1.11 3manA1 ILE 123 HD13 -0.71 0.00 -0.12 -0.04 0.88 0.01 3manA1 ASN 124 H -0.03 0.81 0.19 -0.55 8.53 8.96 3manA1 ASN 124 HA 0.01 0.27 0.78 -0.75 4.76 5.07 3manA1 ASN 124 HB2 0.11 0.02 -0.13 -0.04 2.88 2.83 3manA1 ASN 124 HB3 0.18 0.02 0.04 -0.04 2.79 2.99 3manA1 ASN 124 HD21 0.16 -0.11 -0.32 -0.04 7.03 6.72 3manA1 ASN 124 HD22 0.10 0.37 -0.12 -0.04 7.74 8.06 3manA1 ILE 125 H -0.02 0.51 0.20 -0.55 8.25 8.39 3manA1 ILE 125 HA 0.08 0.04 0.04 -0.75 4.18 3.58 3manA1 ILE 125 HB 0.04 -0.06 0.14 -0.04 1.89 1.98 3manA1 ILE 125 HG12 -0.27 0.02 -0.04 -0.04 1.49 1.16 3manA1 ILE 125 HG13 -0.12 0.14 0.08 -0.04 1.21 1.27 3manA1 ILE 125 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.89 3manA1 ILE 125 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 3manA1 GLY 126 H 0.15 0.21 -0.08 -0.55 8.43 8.16 3manA1 GLY 126 HA2 0.19 0.13 0.69 -0.51 4.01 4.50 3manA1 GLY 126 HA3 0.10 -0.03 0.21 -0.51 4.01 3.78 3manA1 ASN 127 H 0.11 0.56 0.13 -0.55 8.53 8.78 3manA1 ASN 127 HA 0.13 0.04 0.32 -0.75 4.76 4.50 3manA1 ASN 127 HB2 0.03 0.01 -0.06 -0.04 2.88 2.82 3manA1 ASN 127 HB3 -0.17 -0.03 0.07 -0.04 2.79 2.63 3manA1 ASN 127 HD21 -0.04 0.02 -0.13 -0.04 7.03 6.83 3manA1 ASN 127 HD22 -0.38 -0.01 -0.14 -0.04 7.74 7.17 3manA1 GLU 128 H 0.02 0.13 0.08 -0.55 8.60 8.28 3manA1 GLU 128 HA -0.02 0.15 0.31 -0.75 4.29 3.98 3manA1 GLU 128 HB2 0.06 -0.00 -0.27 -0.04 2.09 1.83 3manA1 GLU 128 HB3 0.09 -0.13 -0.04 -0.04 1.99 1.86 3manA1 GLU 128 HG2 0.01 0.04 -0.22 -0.04 2.34 2.12 3manA1 GLU 128 HG3 0.21 -0.05 -0.09 -0.04 2.34 2.36 3manA1 PRO 129 HA -0.19 0.27 -0.09 -0.51 4.44 3.93 3manA1 PRO 129 HB2 -0.38 -0.06 -0.06 -0.04 2.28 1.74 3manA1 PRO 129 HB3 -0.08 -0.01 -0.19 -0.04 2.02 1.70 3manA1 PRO 129 HG2 0.34 -0.02 -0.22 -0.04 2.03 2.10 3manA1 PRO 129 HG3 0.18 0.05 -0.09 -0.04 2.03 2.12 3manA1 PRO 129 HD2 0.14 0.17 -0.18 -0.04 3.68 3.77 3manA1 PRO 129 HD3 0.07 0.23 -0.37 -0.04 3.65 3.54 3manA1 TYR 130 H -0.03 0.17 -0.27 -0.55 8.29 7.61 3manA1 TYR 130 HA -0.05 0.36 0.61 -0.75 4.56 4.73 3manA1 TYR 130 HB2 -0.03 -0.22 0.07 -0.04 3.06 2.84 3manA1 TYR 130 HB3 -0.05 0.00 -0.04 -0.04 2.98 2.85 3manA1 TYR 130 HD2 0.24 -0.07 -0.20 -0.04 7.15 7.08 3manA1 TYR 130 HE2 0.15 -0.01 -0.10 -0.04 6.85 6.85 3manA1 GLY 131 H -0.28 0.58 -0.14 -0.55 8.43 8.05 3manA1 GLY 131 HA2 -1.81 0.10 0.70 -0.51 4.01 2.49 3manA1 GLY 131 HA3 -0.64 0.07 0.37 -0.51 4.01 3.30 3manA1 ASN 132 H 0.19 0.18 0.11 -0.55 8.53 8.46 3manA1 ASN 132 HA 0.03 0.17 0.80 -0.75 4.76 5.01 3manA1 ASN 132 HB2 0.36 0.05 0.03 -0.04 2.88 3.28 3manA1 ASN 132 HB3 0.40 0.06 0.10 -0.04 2.79 3.30 3manA1 ASN 132 HD21 0.57 0.06 -0.07 -0.04 7.03 7.55 3manA1 ASN 132 HD22 0.44 0.05 -0.03 -0.04 7.74 8.17 3manA1 ASP 133 H 0.04 0.02 -0.10 -0.55 8.40 7.82 3manA1 ASP 133 HA 0.06 0.10 0.48 -0.75 4.63 4.52 3manA1 ASP 133 HB2 0.02 0.19 0.07 -0.04 2.71 2.95 3manA1 ASP 133 HB3 -0.00 -0.08 0.08 -0.04 2.70 2.66 3manA1 SER 134 H 0.03 0.20 0.25 -0.55 8.46 8.40 3manA1 SER 134 HA -0.03 0.08 0.30 -0.75 4.49 4.08 3manA1 SER 134 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 3manA1 SER 134 HB3 0.00 0.06 0.00 -0.04 3.93 3.95 3manA1 ALA 135 H 0.01 0.10 -0.11 -0.55 8.40 7.85 3manA1 ALA 135 HA 0.00 0.14 0.40 -0.75 4.34 4.13 3manA1 ALA 135 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3manA1 THR 136 H 0.02 0.12 -0.31 -0.55 8.28 7.55 3manA1 THR 136 HA 0.06 0.17 0.56 -0.75 4.39 4.43 3manA1 THR 136 HB 0.41 0.04 -0.03 -0.04 4.32 4.70 3manA1 THR 136 HG23 0.09 -0.00 -0.05 -0.04 1.22 1.22 3manA1 VAL 137 H -0.04 0.57 -0.06 -0.55 8.24 8.16 3manA1 VAL 137 HA -0.28 -0.02 0.38 -0.75 4.13 3.46 3manA1 VAL 137 HB -0.11 0.13 0.04 -0.04 2.12 2.13 3manA1 VAL 137 HG13 -0.21 -0.02 -0.11 -0.04 0.97 0.59 3manA1 VAL 137 HG23 -0.10 -0.01 -0.10 -0.04 0.95 0.70 3manA1 ALA 138 H -0.06 0.46 -0.39 -0.55 8.40 7.85 3manA1 ALA 138 HA -0.03 0.02 0.35 -0.75 4.34 3.92 3manA1 ALA 138 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 3manA1 ALA 139 H -0.11 0.40 -0.52 -0.55 8.40 7.62 3manA1 ALA 139 HA -0.02 0.13 0.69 -0.75 4.34 4.38 3manA1 ALA 139 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3manA1 TRP 140 H -0.05 0.61 -0.25 -0.55 7.97 7.73 3manA1 TRP 140 HA -0.33 0.01 0.25 -0.75 4.62 3.79 3manA1 TRP 140 HB2 -0.40 -0.01 0.12 -0.04 3.23 2.91 3manA1 TRP 140 HB3 -0.16 0.03 0.07 -0.04 3.23 3.13 3manA1 TRP 140 HD1 0.27 -0.05 -0.10 -0.04 7.22 7.29 3manA1 TRP 140 HE1 0.15 0.63 0.15 -0.04 10.20 11.09 3manA1 TRP 140 HE3 -0.01 -0.02 -0.22 -0.04 7.59 7.29 3manA1 TRP 140 HZ2 0.29 0.08 -0.18 -0.04 7.44 7.60 3manA1 TRP 140 HZ3 0.03 0.07 -0.25 -0.04 7.13 6.94 3manA1 TRP 140 HH2 0.16 0.07 -0.12 -0.04 7.19 7.27 3manA1 ALA 141 H 0.22 0.20 -0.19 -0.55 8.40 8.08 3manA1 ALA 141 HA -0.63 0.08 0.37 -0.75 4.34 3.41 3manA1 ALA 141 HB3 0.16 0.03 0.03 -0.04 1.41 1.59 3manA1 THR 142 H -0.05 0.13 -0.19 -0.55 8.28 7.62 3manA1 THR 142 HA -0.06 0.11 0.43 -0.75 4.39 4.11 3manA1 THR 142 HB -0.02 0.02 0.08 -0.04 4.32 4.37 3manA1 THR 142 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.23 3manA1 ASP 143 H -0.09 0.69 -0.05 -0.55 8.40 8.40 3manA1 ASP 143 HA -0.04 0.03 0.43 -0.75 4.63 4.29 3manA1 ASP 143 HB2 0.04 0.13 0.04 -0.04 2.71 2.89 3manA1 ASP 143 HB3 0.03 -0.13 -0.05 -0.04 2.70 2.51 3manA1 THR 144 H -0.35 0.61 -0.17 -0.55 8.28 7.82 3manA1 THR 144 HA -0.19 -0.03 0.55 -0.75 4.39 3.96 3manA1 THR 144 HB -0.83 0.10 0.14 -0.04 4.32 3.68 3manA1 THR 144 HG23 -0.25 -0.01 -0.09 -0.04 1.22 0.83 3manA1 SER 145 H -0.21 0.59 -0.09 -0.55 8.46 8.20 3manA1 SER 145 HA -0.09 0.07 0.37 -0.75 4.49 4.08 3manA1 SER 145 HB2 -0.08 0.04 0.16 -0.04 3.95 4.03 3manA1 SER 145 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 3manA1 ALA 146 H -0.08 0.47 -0.24 -0.55 8.40 8.00 3manA1 ALA 146 HA -0.04 0.05 0.35 -0.75 4.34 3.94 3manA1 ALA 146 HB3 -0.04 0.01 0.10 -0.04 1.41 1.45 3manA1 ALA 147 H -0.07 0.46 -0.24 -0.55 8.40 8.00 3manA1 ALA 147 HA -0.03 -0.02 0.42 -0.75 4.34 3.95 3manA1 ALA 147 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 3manA1 ILE 148 H -0.08 0.58 -0.10 -0.55 8.25 8.10 3manA1 ILE 148 HA -0.09 -0.01 0.43 -0.75 4.18 3.76 3manA1 ILE 148 HB -0.07 0.16 0.12 -0.04 1.89 2.06 3manA1 ILE 148 HG12 -0.10 -0.04 -0.03 -0.04 1.49 1.27 3manA1 ILE 148 HG13 -0.10 0.01 0.03 -0.04 1.21 1.11 3manA1 ILE 148 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 3manA1 ILE 148 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.57 3manA1 GLN 149 H -0.05 0.60 -0.11 -0.55 8.47 8.37 3manA1 GLN 149 HA -0.02 0.05 0.45 -0.75 4.36 4.09 3manA1 GLN 149 HB2 -0.03 0.05 0.18 -0.04 2.15 2.32 3manA1 GLN 149 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 3manA1 GLN 149 HG2 -0.02 0.02 0.11 -0.04 2.40 2.46 3manA1 GLN 149 HG3 -0.04 0.11 0.11 -0.04 2.39 2.53 3manA1 GLN 149 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.82 3manA1 GLN 149 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.63 3manA1 ARG 150 H -0.02 0.49 -0.17 -0.55 8.46 8.21 3manA1 ARG 150 HA 0.02 0.02 0.42 -0.75 4.34 4.04 3manA1 ARG 150 HB2 -0.00 0.10 0.19 -0.04 1.90 2.14 3manA1 ARG 150 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.70 3manA1 ARG 150 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3manA1 ARG 150 HG3 -0.00 0.11 0.04 -0.04 1.67 1.77 3manA1 ARG 150 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 3manA1 ARG 150 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3manA1 LEU 151 H -0.03 0.53 -0.12 -0.55 8.37 8.20 3manA1 LEU 151 HA 0.03 -0.00 0.52 -0.75 4.35 4.14 3manA1 LEU 151 HB2 -0.12 0.14 0.16 -0.04 1.64 1.78 3manA1 LEU 151 HB3 -0.23 -0.03 0.00 -0.04 1.64 1.34 3manA1 LEU 151 HG -0.12 0.04 0.06 -0.04 1.64 1.58 3manA1 LEU 151 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.47 3manA1 LEU 151 HD23 -0.56 -0.02 -0.03 -0.04 0.89 0.24 3manA1 ARG 152 H 0.01 0.59 -0.05 -0.55 8.46 8.46 3manA1 ARG 152 HA 0.08 0.19 0.46 -0.75 4.34 4.32 3manA1 ARG 152 HB2 0.00 0.06 0.19 -0.04 1.90 2.11 3manA1 ARG 152 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 3manA1 ARG 152 HG2 -0.02 0.17 0.09 -0.04 1.67 1.87 3manA1 ARG 152 HG3 -0.02 -0.10 0.05 -0.04 1.67 1.56 3manA1 ARG 152 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 3manA1 ARG 152 HD3 0.04 0.17 0.00 -0.04 3.22 3.40 3manA1 ALA 153 H 0.03 0.53 -0.15 -0.55 8.40 8.27 3manA1 ALA 153 HA 0.02 0.03 0.32 -0.75 4.34 3.96 3manA1 ALA 153 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 3manA1 ALA 154 H 0.12 0.35 -0.38 -0.55 8.40 7.94 3manA1 ALA 154 HA 0.07 0.06 0.60 -0.75 4.34 4.31 3manA1 ALA 154 HB3 0.23 -0.02 0.14 -0.04 1.41 1.72 3manA1 GLY 155 H 0.08 0.43 -0.48 -0.55 8.43 7.91 3manA1 GLY 155 HA2 -0.00 0.06 0.24 -0.51 4.01 3.80 3manA1 GLY 155 HA3 -0.06 0.04 0.56 -0.51 4.01 4.05 3manA1 PHE 156 H 0.30 0.45 0.01 -0.55 8.34 8.54 3manA1 PHE 156 HA 0.11 0.01 0.52 -0.75 4.62 4.51 3manA1 PHE 156 HB2 -0.00 0.08 -0.05 -0.04 3.15 3.14 3manA1 PHE 156 HB3 0.06 -0.07 -0.11 -0.04 3.06 2.90 3manA1 PHE 156 HD2 -0.10 0.07 -0.05 -0.04 7.28 7.16 3manA1 PHE 156 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.18 3manA1 PHE 156 HZ 0.06 0.19 -0.23 -0.04 7.32 7.30 3manA1 GLU 157 H 0.10 0.07 0.21 -0.55 8.60 8.44 3manA1 GLU 157 HA 0.04 0.21 0.86 -0.75 4.29 4.64 3manA1 GLU 157 HB2 -0.12 0.09 0.03 -0.04 2.09 2.05 3manA1 GLU 157 HB3 -0.06 -0.07 0.00 -0.04 1.99 1.82 3manA1 GLU 157 HG2 -0.02 0.00 -0.19 -0.04 2.34 2.09 3manA1 GLU 157 HG3 -0.04 0.14 -0.14 -0.04 2.34 2.26 3manA1 HIS 158 H 0.44 -0.07 -0.02 -0.55 8.41 8.21 3manA1 HIS 158 HA 0.01 0.05 0.50 -0.75 4.63 4.44 3manA1 HIS 158 HB2 -0.02 -0.07 -0.17 -0.04 3.26 2.97 3manA1 HIS 158 HB3 -0.02 0.15 0.07 -0.04 3.20 3.36 3manA1 HIS 158 HD2 0.03 0.20 -0.07 -0.04 6.97 7.08 3manA1 HIS 158 HE1 -0.01 -0.01 -0.19 -0.04 7.75 7.49 3manA1 THR 159 H 0.07 0.14 0.23 -0.55 8.28 8.18 3manA1 THR 159 HA 0.03 0.28 0.62 -0.75 4.39 4.56 3manA1 THR 159 HB 0.04 -0.08 0.02 -0.04 4.32 4.26 3manA1 THR 159 HG23 0.03 -0.03 -0.38 -0.04 1.22 0.80 3manA1 LEU 160 H -0.04 0.67 0.38 -0.55 8.37 8.83 3manA1 LEU 160 HA -0.13 0.17 0.91 -0.75 4.35 4.55 3manA1 LEU 160 HB2 -0.11 -0.04 0.13 -0.04 1.64 1.58 3manA1 LEU 160 HB3 -0.15 -0.08 0.03 -0.04 1.64 1.41 3manA1 LEU 160 HG -0.07 0.25 -0.05 -0.04 1.64 1.73 3manA1 LEU 160 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.72 3manA1 LEU 160 HD23 -0.26 -0.03 -0.14 -0.04 0.89 0.43 3manA1 VAL 161 H -0.09 0.75 0.31 -0.55 8.24 8.66 3manA1 VAL 161 HA -0.03 0.37 0.91 -0.75 4.13 4.63 3manA1 VAL 161 HB 0.04 -0.13 -0.07 -0.04 2.12 1.92 3manA1 VAL 161 HG13 0.09 -0.00 -0.30 -0.04 0.97 0.72 3manA1 VAL 161 HG23 0.03 0.02 -0.38 -0.04 0.95 0.58 3manA1 VAL 162 H -0.03 0.75 0.28 -0.55 8.24 8.69 3manA1 VAL 162 HA 0.08 0.04 1.03 -0.75 4.13 4.53 3manA1 VAL 162 HB 0.14 0.00 0.06 -0.04 2.12 2.28 3manA1 VAL 162 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 3manA1 VAL 162 HG23 0.11 0.03 -0.09 -0.04 0.95 0.95 3manA1 ASP 163 H 0.19 0.13 0.15 -0.55 8.40 8.32 3manA1 ASP 163 HA 0.13 0.29 0.80 -0.75 4.63 5.09 3manA1 ASP 163 HB2 0.11 0.15 0.12 -0.04 2.71 3.04 3manA1 ASP 163 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.73 3manA1 ALA 164 H -0.01 0.24 0.27 -0.55 8.40 8.36 3manA1 ALA 164 HA -0.16 0.14 0.60 -0.75 4.34 4.16 3manA1 ALA 164 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 3manA1 PRO 165 HA 0.11 0.12 0.53 -0.51 4.44 4.69 3manA1 PRO 165 HB2 -0.16 0.01 0.13 -0.04 2.28 2.22 3manA1 PRO 165 HB3 -0.03 0.11 0.10 -0.04 2.02 2.16 3manA1 PRO 165 HG2 -0.40 -0.10 -0.04 -0.04 2.03 1.44 3manA1 PRO 165 HG3 -0.56 0.12 0.03 -0.04 2.03 1.58 3manA1 PRO 165 HD2 -0.61 0.00 0.17 -0.04 3.68 3.19 3manA1 PRO 165 HD3 -1.73 0.26 0.16 -0.04 3.65 2.30 3manA1 ASN 166 H -0.10 0.46 0.08 -0.55 8.53 8.42 3manA1 ASN 166 HA 0.02 0.14 0.12 -0.75 4.76 4.29 3manA1 ASN 166 HB2 -0.26 -0.09 0.08 -0.04 2.88 2.57 3manA1 ASN 166 HB3 -0.35 0.05 0.16 -0.04 2.79 2.61 3manA1 ASN 166 HD21 -0.82 0.08 -0.01 -0.04 7.03 6.24 3manA1 ASN 166 HD22 -0.37 0.03 0.01 -0.04 7.74 7.37 3manA1 TRP 167 H -0.19 0.68 0.21 -0.55 7.97 8.12 3manA1 TRP 167 HA 0.06 0.09 0.34 -0.75 4.62 4.36 3manA1 TRP 167 HB2 0.12 0.12 -0.02 -0.04 3.23 3.41 3manA1 TRP 167 HB3 0.06 0.03 0.18 -0.04 3.23 3.46 3manA1 TRP 167 HD1 0.17 -0.01 -0.31 -0.04 7.22 7.02 3manA1 TRP 167 HE1 0.10 -0.08 0.02 -0.04 10.20 10.20 3manA1 TRP 167 HE3 0.03 0.03 -0.03 -0.04 7.59 7.58 3manA1 TRP 167 HZ2 0.04 -0.02 0.00 -0.04 7.44 7.42 3manA1 TRP 167 HZ3 0.05 0.07 -0.15 -0.04 7.13 7.06 3manA1 TRP 167 HH2 0.03 0.05 -0.03 -0.04 7.19 7.19 3manA1 GLY 168 H 0.05 0.21 -0.46 -0.55 8.43 7.69 3manA1 GLY 168 HA2 -0.10 0.05 0.35 -0.51 4.01 3.79 3manA1 GLY 168 HA3 -0.03 0.07 0.48 -0.51 4.01 4.01 3manA1 GLN 169 H 0.21 0.45 -0.45 -0.55 8.47 8.13 3manA1 GLN 169 HA 0.20 0.38 0.75 -0.75 4.36 4.93 3manA1 GLN 169 HB2 0.37 0.06 0.09 -0.04 2.15 2.63 3manA1 GLN 169 HB3 0.36 -0.09 0.09 -0.04 2.02 2.34 3manA1 GLN 169 HG2 0.38 0.28 -0.05 -0.04 2.40 2.97 3manA1 GLN 169 HG3 0.35 0.17 -0.02 -0.04 2.39 2.84 3manA1 GLN 169 HE21 0.13 -0.09 -0.00 -0.04 6.97 6.97 3manA1 GLN 169 HE22 0.23 0.14 0.00 -0.04 7.69 8.02 3manA1 ASP 170 H -0.03 0.44 -0.07 -0.55 8.40 8.20 3manA1 ASP 170 HA -0.21 -0.08 0.20 -0.75 4.63 3.78 3manA1 ASP 170 HB2 -0.08 0.09 -0.20 -0.04 2.71 2.48 3manA1 ASP 170 HB3 0.01 0.25 -0.03 -0.04 2.70 2.90 3manA1 TRP 171 H -0.13 0.10 -0.15 -0.55 7.97 7.24 3manA1 TRP 171 HA -0.03 0.22 0.33 -0.75 4.62 4.39 3manA1 TRP 171 HB2 -0.05 0.07 0.11 -0.04 3.23 3.32 3manA1 TRP 171 HB3 -0.05 0.03 0.03 -0.04 3.23 3.20 3manA1 TRP 171 HD1 0.06 0.04 0.00 -0.04 7.22 7.29 3manA1 TRP 171 HE1 0.13 -0.02 -0.03 -0.04 10.20 10.23 3manA1 TRP 171 HE3 -0.01 0.06 -0.36 -0.04 7.59 7.24 3manA1 TRP 171 HZ2 0.07 -0.03 -0.01 -0.04 7.44 7.43 3manA1 TRP 171 HZ3 0.00 0.04 -0.07 -0.04 7.13 7.06 3manA1 TRP 171 HH2 0.02 0.02 -0.02 -0.04 7.19 7.18 3manA1 THR 172 H -0.58 -0.06 -0.34 -0.55 8.28 6.75 3manA1 THR 172 HA -0.04 0.23 0.60 -0.75 4.39 4.43 3manA1 THR 172 HB -0.24 0.09 0.03 -0.04 4.32 4.17 3manA1 THR 172 HG23 -0.95 0.00 -0.03 -0.04 1.22 0.20 3manA1 ASN 173 H -0.05 0.47 -0.38 -0.55 8.53 8.02 3manA1 ASN 173 HA 0.03 0.04 0.28 -0.75 4.76 4.36 3manA1 ASN 173 HB2 -0.02 0.18 -0.20 -0.04 2.88 2.80 3manA1 ASN 173 HB3 -0.07 -0.05 0.15 -0.04 2.79 2.79 3manA1 ASN 173 HD21 0.10 0.01 -0.05 -0.04 7.03 7.05 3manA1 ASN 173 HD22 0.06 0.02 -0.17 -0.04 7.74 7.61 3manA1 THR 174 H -0.23 -0.04 -0.35 -0.55 8.28 7.12 3manA1 THR 174 HA -0.14 0.20 0.36 -0.75 4.39 4.06 3manA1 THR 174 HB -0.39 -0.13 0.03 -0.04 4.32 3.80 3manA1 THR 174 HG23 -0.12 0.05 -0.12 -0.04 1.22 0.99 3manA1 MET 175 H -0.48 0.02 -0.06 -0.55 8.47 7.41 3manA1 MET 175 HA -1.03 0.12 0.37 -0.75 4.52 3.22 3manA1 MET 175 HB2 -1.15 -0.03 0.04 -0.04 2.15 0.97 3manA1 MET 175 HB3 -0.25 -0.02 0.04 -0.04 2.03 1.76 3manA1 MET 175 HG2 0.13 0.08 -0.29 -0.04 2.63 2.51 3manA1 MET 175 HG3 -0.03 0.01 -0.06 -0.04 2.56 2.43 3manA1 MET 175 HE3 0.09 0.02 -0.28 -0.04 2.10 1.89 3manA1 ARG 176 H -0.07 -0.02 -0.32 -0.55 8.46 7.49 3manA1 ARG 176 HA -0.24 0.10 0.24 -0.75 4.34 3.69 3manA1 ARG 176 HB2 -0.13 -0.05 0.06 -0.04 1.90 1.74 3manA1 ARG 176 HB3 -0.19 0.07 0.06 -0.04 1.80 1.71 3manA1 ARG 176 HG2 -0.96 0.05 -0.19 -0.04 1.67 0.53 3manA1 ARG 176 HG3 -0.97 0.04 0.01 -0.04 1.67 0.70 3manA1 ARG 176 HD2 -0.33 -0.03 -0.00 -0.04 3.22 2.81 3manA1 ARG 176 HD3 -0.22 -0.01 -0.02 -0.04 3.22 2.92 3manA1 ASN 177 H -0.16 0.42 -0.30 -0.55 8.53 7.95 3manA1 ASN 177 HA -0.11 0.13 0.53 -0.75 4.76 4.55 3manA1 ASN 177 HB2 -0.08 0.07 0.12 -0.04 2.88 2.96 3manA1 ASN 177 HB3 -0.05 -0.05 0.06 -0.04 2.79 2.71 3manA1 ASN 177 HD21 -0.06 -0.05 0.00 -0.04 7.03 6.89 3manA1 ASN 177 HD22 -0.06 -0.04 -0.02 -0.04 7.74 7.59 3manA1 ASN 178 H -0.05 0.30 -0.27 -0.55 8.53 7.96 3manA1 ASN 178 HA 0.05 0.21 1.04 -0.75 4.76 5.31 3manA1 ASN 178 HB2 0.29 0.10 0.07 -0.04 2.88 3.30 3manA1 ASN 178 HB3 0.24 -0.12 0.15 -0.04 2.79 3.02 3manA1 ASN 178 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 3manA1 ASN 178 HD22 0.01 0.30 0.09 -0.04 7.74 8.10 3manA1 ALA 179 H -0.10 0.44 -0.07 -0.55 8.40 8.13 3manA1 ALA 179 HA 0.07 -0.04 0.35 -0.75 4.34 3.97 3manA1 ALA 179 HB3 -0.74 0.06 0.04 -0.04 1.41 0.73 3manA1 ASP 180 H -0.04 0.17 -0.27 -0.55 8.40 7.71 3manA1 ASP 180 HA 0.09 0.13 0.41 -0.75 4.63 4.51 3manA1 ASP 180 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 3manA1 ASP 180 HB3 -0.04 0.09 0.05 -0.04 2.70 2.77 3manA1 GLN 181 H 0.08 0.16 -0.26 -0.55 8.47 7.90 3manA1 GLN 181 HA 0.07 0.07 0.39 -0.75 4.36 4.13 3manA1 GLN 181 HB2 0.06 -0.01 0.09 -0.04 2.15 2.25 3manA1 GLN 181 HB3 0.10 0.17 0.13 -0.04 2.02 2.38 3manA1 GLN 181 HG2 0.04 0.01 -0.21 -0.04 2.40 2.20 3manA1 GLN 181 HG3 0.04 0.01 0.00 -0.04 2.39 2.40 3manA1 GLN 181 HE21 0.02 -0.07 -0.08 -0.04 6.97 6.80 3manA1 GLN 181 HE22 0.01 0.03 -0.13 -0.04 7.69 7.57 3manA1 VAL 182 H 0.18 0.32 -0.18 -0.55 8.24 8.02 3manA1 VAL 182 HA 0.04 0.03 0.47 -0.75 4.13 3.93 3manA1 VAL 182 HB 0.42 0.10 0.11 -0.04 2.12 2.71 3manA1 VAL 182 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 3manA1 VAL 182 HG23 -0.21 0.02 0.01 -0.04 0.95 0.73 3manA1 TYR 183 H 0.44 0.66 -0.07 -0.55 8.29 8.77 3manA1 TYR 183 HA 0.16 -0.02 0.30 -0.75 4.56 4.25 3manA1 TYR 183 HB2 0.46 0.01 0.09 -0.04 3.06 3.57 3manA1 TYR 183 HB3 0.17 0.06 0.12 -0.04 2.98 3.29 3manA1 TYR 183 HD2 0.13 -0.02 -0.07 -0.04 7.15 7.15 3manA1 TYR 183 HE2 0.06 0.08 0.09 -0.04 6.85 7.04 3manA1 ALA 184 H 0.18 0.46 -0.21 -0.55 8.40 8.28 3manA1 ALA 184 HA 0.05 0.05 0.37 -0.75 4.34 4.06 3manA1 ALA 184 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 3manA1 SER 185 H 0.02 0.35 -0.54 -0.55 8.46 7.73 3manA1 SER 185 HA -0.02 0.02 0.41 -0.75 4.49 4.15 3manA1 SER 185 HB2 -0.03 -0.11 0.12 -0.04 3.95 3.89 3manA1 SER 185 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 3manA1 ASP 186 H -0.14 0.45 -0.35 -0.55 8.40 7.82 3manA1 ASP 186 HA -0.08 0.14 0.79 -0.75 4.63 4.72 3manA1 ASP 186 HB2 -0.16 0.01 -0.00 -0.04 2.71 2.52 3manA1 ASP 186 HB3 -0.31 0.09 0.13 -0.04 2.70 2.57 3manA1 PRO 187 HA -0.04 0.12 0.27 -0.51 4.44 4.27 3manA1 PRO 187 HB2 -0.03 0.03 0.03 -0.04 2.28 2.28 3manA1 PRO 187 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 3manA1 PRO 187 HG2 -0.02 0.02 0.10 -0.04 2.03 2.08 3manA1 PRO 187 HG3 -0.02 0.03 0.09 -0.04 2.03 2.08 3manA1 PRO 187 HD2 -0.05 0.03 0.25 -0.04 3.68 3.87 3manA1 PRO 187 HD3 -0.04 0.36 0.17 -0.04 3.65 4.10 3manA1 THR 188 H -0.06 0.04 -0.29 -0.55 8.28 7.43 3manA1 THR 188 HA -0.03 0.15 0.43 -0.75 4.39 4.19 3manA1 THR 188 HB -0.02 0.05 0.09 -0.04 4.32 4.41 3manA1 THR 188 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 3manA1 GLY 189 H -0.16 0.34 -0.27 -0.55 8.43 7.79 3manA1 GLY 189 HA2 -0.52 0.10 0.33 -0.51 4.01 3.42 3manA1 GLY 189 HA3 -0.03 0.10 0.45 -0.51 4.01 4.02 3manA1 ASN 190 H -0.06 0.02 -0.45 -0.55 8.53 7.50 3manA1 ASN 190 HA 0.08 0.14 0.70 -0.75 4.76 4.93 3manA1 ASN 190 HB2 0.01 0.02 0.05 -0.04 2.88 2.92 3manA1 ASN 190 HB3 0.04 -0.03 0.11 -0.04 2.79 2.88 3manA1 ASN 190 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 3manA1 ASN 190 HD22 0.02 0.04 -0.00 -0.04 7.74 7.76 3manA1 THR 191 H 0.05 0.48 -0.27 -0.55 8.28 7.99 3manA1 THR 191 HA -0.08 0.21 0.88 -0.75 4.39 4.64 3manA1 THR 191 HB -0.13 0.04 -0.03 -0.04 4.32 4.15 3manA1 THR 191 HG23 -0.35 -0.02 -0.28 -0.04 1.22 0.53 3manA1 VAL 192 H -0.12 0.68 0.30 -0.55 8.24 8.55 3manA1 VAL 192 HA -0.01 0.22 0.77 -0.75 4.13 4.36 3manA1 VAL 192 HB 0.00 -0.05 -0.06 -0.04 2.12 1.97 3manA1 VAL 192 HG13 0.06 0.01 -0.37 -0.04 0.97 0.63 3manA1 VAL 192 HG23 0.05 0.00 -0.33 -0.04 0.95 0.63 3manA1 PHE 193 H 0.18 0.68 0.17 -0.55 8.34 8.82 3manA1 PHE 193 HA 0.19 0.11 0.77 -0.75 4.62 4.93 3manA1 PHE 193 HB2 0.14 0.17 0.11 -0.04 3.15 3.54 3manA1 PHE 193 HB3 0.18 -0.11 -0.01 -0.04 3.06 3.08 3manA1 PHE 193 HD2 0.38 0.15 -0.02 -0.04 7.28 7.75 3manA1 PHE 193 HE2 0.32 -0.00 -0.07 -0.04 7.38 7.59 3manA1 PHE 193 HZ 0.30 0.01 -0.05 -0.04 7.32 7.54 3manA1 SER 194 H 0.25 0.53 0.30 -0.55 8.46 9.00 3manA1 SER 194 HA 0.10 0.34 1.04 -0.75 4.49 5.22 3manA1 SER 194 HB2 0.14 0.04 -0.26 -0.04 3.95 3.83 3manA1 SER 194 HB3 0.15 -0.09 -0.12 -0.04 3.93 3.84 3manA1 ILE 195 H 0.03 0.63 0.35 -0.55 8.25 8.70 3manA1 ILE 195 HA -0.03 0.13 0.96 -0.75 4.18 4.48 3manA1 ILE 195 HB -0.10 -0.01 -0.03 -0.04 1.89 1.71 3manA1 ILE 195 HG12 -0.83 -0.01 -0.09 -0.04 1.49 0.53 3manA1 ILE 195 HG13 -0.37 0.04 -0.19 -0.04 1.21 0.65 3manA1 ILE 195 HG23 -0.15 0.04 -0.01 -0.04 0.93 0.78 3manA1 ILE 195 HD13 -0.22 0.05 -0.03 -0.04 0.88 0.64 3manA1 HIS 196 H 0.06 0.66 0.28 -0.55 8.41 8.86 3manA1 HIS 196 HA 0.02 0.23 0.95 -0.75 4.63 5.08 3manA1 HIS 196 HB2 0.17 -0.02 0.00 -0.04 3.26 3.38 3manA1 HIS 196 HB3 0.25 -0.02 -0.11 -0.04 3.20 3.28 3manA1 HIS 196 HD2 0.11 0.04 -0.63 -0.04 6.97 6.44 3manA1 HIS 196 HE1 0.13 -0.08 -0.11 -0.04 7.75 7.64 3manA1 MET 197 H -0.13 0.69 0.21 -0.55 8.47 8.70 3manA1 MET 197 HA -0.01 0.11 0.98 -0.75 4.52 4.85 3manA1 MET 197 HB2 -0.17 0.04 0.20 -0.04 2.15 2.18 3manA1 MET 197 HB3 -0.16 0.00 0.03 -0.04 2.03 1.86 3manA1 MET 197 HG2 -1.42 0.02 -0.14 -0.04 2.63 1.05 3manA1 MET 197 HG3 -0.43 -0.01 -0.29 -0.04 2.56 1.80 3manA1 MET 197 HE3 -0.53 0.01 -0.05 -0.04 2.10 1.50 3manA1 TYR 198 H 0.35 0.12 -0.02 -0.55 8.29 8.18 3manA1 TYR 198 HA 0.07 0.21 0.67 -0.75 4.56 4.75 3manA1 TYR 198 HB2 0.08 -0.01 0.05 -0.04 3.06 3.14 3manA1 TYR 198 HB3 0.01 0.02 0.13 -0.04 2.98 3.10 3manA1 TYR 198 HD2 0.04 0.04 -0.18 -0.04 7.15 7.00 3manA1 TYR 198 HE2 -0.05 0.03 -0.19 -0.04 6.85 6.60 3manA1 GLY 199 H 0.16 0.16 0.07 -0.55 8.43 8.28 3manA1 GLY 199 HA2 0.04 0.27 -0.04 -0.51 4.01 3.76 3manA1 GLY 199 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 3manA1 VAL 200 H 0.08 0.02 -0.33 -0.55 8.24 7.45 3manA1 VAL 200 HA -0.17 0.10 0.49 -0.75 4.13 3.80 3manA1 VAL 200 HB -0.15 -0.01 0.03 -0.04 2.12 1.95 3manA1 VAL 200 HG13 -0.55 0.02 -0.07 -0.04 0.97 0.33 3manA1 VAL 200 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 3manA1 TYR 201 H 0.09 0.48 -0.33 -0.55 8.29 7.98 3manA1 TYR 201 HA -0.00 0.10 0.67 -0.75 4.56 4.57 3manA1 TYR 201 HB2 -0.02 0.08 0.03 -0.04 3.06 3.10 3manA1 TYR 201 HB3 -0.03 -0.02 0.10 -0.04 2.98 2.98 3manA1 TYR 201 HD2 -0.01 -0.12 -0.09 -0.04 7.15 6.89 3manA1 TYR 201 HE2 -0.08 0.07 -0.01 -0.04 6.85 6.79 3manA1 SER 202 H -0.03 0.32 -0.43 -0.55 8.46 7.77 3manA1 SER 202 HA 0.03 0.11 0.64 -0.75 4.49 4.52 3manA1 SER 202 HB2 -0.01 -0.00 0.10 -0.04 3.95 4.00 3manA1 SER 202 HB3 -0.01 0.11 -0.03 -0.04 3.93 3.96 3manA1 GLN 203 H -0.00 0.14 -0.10 -0.55 8.47 7.96 3manA1 GLN 203 HA 0.01 0.23 0.99 -0.75 4.36 4.83 3manA1 GLN 203 HB2 -0.01 0.12 0.02 -0.04 2.15 2.24 3manA1 GLN 203 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 3manA1 GLN 203 HG2 0.00 0.12 0.03 -0.04 2.40 2.51 3manA1 GLN 203 HG3 0.02 -0.26 -0.07 -0.04 2.39 2.03 3manA1 GLN 203 HE21 0.01 0.06 0.10 -0.04 6.97 7.10 3manA1 GLN 203 HE22 0.00 0.10 0.08 -0.04 7.69 7.83 3manA1 ALA 204 H 0.02 0.24 0.17 -0.55 8.40 8.29 3manA1 ALA 204 HA 0.04 0.09 0.34 -0.75 4.34 4.05 3manA1 ALA 204 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 3manA1 SER 205 H 0.03 0.09 -0.15 -0.55 8.46 7.88 3manA1 SER 205 HA 0.04 0.10 0.39 -0.75 4.49 4.27 3manA1 SER 205 HB2 0.03 0.07 0.01 -0.04 3.95 4.02 3manA1 SER 205 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 3manA1 THR 206 H 0.05 0.13 -0.28 -0.55 8.28 7.63 3manA1 THR 206 HA 0.10 0.08 0.45 -0.75 4.39 4.26 3manA1 THR 206 HB 0.04 0.06 0.14 -0.04 4.32 4.51 3manA1 THR 206 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 3manA1 ILE 207 H 0.13 0.37 -0.12 -0.55 8.25 8.08 3manA1 ILE 207 HA 0.20 0.03 0.42 -0.75 4.18 4.08 3manA1 ILE 207 HB 0.06 0.07 0.13 -0.04 1.89 2.11 3manA1 ILE 207 HG12 0.10 -0.02 -0.00 -0.04 1.49 1.52 3manA1 ILE 207 HG13 0.20 0.00 -0.01 -0.04 1.21 1.36 3manA1 ILE 207 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.66 3manA1 ILE 207 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 3manA1 THR 208 H 0.08 0.61 -0.04 -0.55 8.28 8.37 3manA1 THR 208 HA 0.06 0.04 0.34 -0.75 4.39 4.08 3manA1 THR 208 HB 0.05 0.04 0.11 -0.04 4.32 4.48 3manA1 THR 208 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 3manA1 SER 209 H 0.11 0.46 -0.21 -0.55 8.46 8.27 3manA1 SER 209 HA 0.08 0.02 0.32 -0.75 4.49 4.16 3manA1 SER 209 HB2 0.08 0.01 0.11 -0.04 3.95 4.11 3manA1 SER 209 HB3 0.13 0.06 0.14 -0.04 3.93 4.22 3manA1 TYR 210 H 0.27 0.47 -0.25 -0.55 8.29 8.24 3manA1 TYR 210 HA 0.15 -0.00 0.37 -0.75 4.56 4.33 3manA1 TYR 210 HB2 0.22 0.11 0.14 -0.04 3.06 3.49 3manA1 TYR 210 HB3 0.07 0.05 0.13 -0.04 2.98 3.20 3manA1 TYR 210 HD2 0.04 0.04 -0.13 -0.04 7.15 7.06 3manA1 TYR 210 HE2 -0.15 -0.04 -0.05 -0.04 6.85 6.57 3manA1 LEU 211 H 0.20 0.56 -0.05 -0.55 8.37 8.53 3manA1 LEU 211 HA 0.15 0.01 0.24 -0.75 4.35 4.00 3manA1 LEU 211 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 3manA1 LEU 211 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 3manA1 LEU 211 HG 0.06 0.15 0.05 -0.04 1.64 1.86 3manA1 LEU 211 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3manA1 LEU 211 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 3manA1 GLU 212 H 0.10 0.61 -0.12 -0.55 8.60 8.64 3manA1 GLU 212 HA 0.06 0.03 0.39 -0.75 4.29 4.01 3manA1 GLU 212 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 3manA1 GLU 212 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 3manA1 GLU 212 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 3manA1 GLU 212 HG3 0.05 0.10 0.08 -0.04 2.34 2.53 3manA1 HIS 213 H 0.15 0.43 -0.32 -0.55 8.41 8.13 3manA1 HIS 213 HA -0.07 -0.01 0.38 -0.75 4.63 4.18 3manA1 HIS 213 HB2 -0.09 0.04 0.14 -0.04 3.26 3.31 3manA1 HIS 213 HB3 -0.13 0.14 0.16 -0.04 3.20 3.33 3manA1 HIS 213 HD2 -0.12 -0.03 0.00 -0.04 6.97 6.77 3manA1 HIS 213 HE1 -0.46 0.09 0.02 -0.04 7.75 7.37 3manA1 PHE 214 H 0.36 0.35 -0.20 -0.55 8.34 8.30 3manA1 PHE 214 HA -0.06 -0.02 0.46 -0.75 4.62 4.24 3manA1 PHE 214 HB2 0.02 0.08 0.14 -0.04 3.15 3.36 3manA1 PHE 214 HB3 0.03 0.25 -0.01 -0.04 3.06 3.28 3manA1 PHE 214 HD2 -0.08 0.21 -0.09 -0.04 7.28 7.28 3manA1 PHE 214 HE2 -0.58 -0.07 -0.09 -0.04 7.38 6.59 3manA1 PHE 214 HZ -0.16 -0.16 -0.29 -0.04 7.32 6.66 3manA1 VAL 215 H 0.12 0.47 0.03 -0.55 8.24 8.30 3manA1 VAL 215 HA 0.05 0.12 0.34 -0.75 4.13 3.88 3manA1 VAL 215 HB 0.04 -0.05 0.14 -0.04 2.12 2.20 3manA1 VAL 215 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 3manA1 VAL 215 HG23 0.06 0.04 0.04 -0.04 0.95 1.05 3manA1 ASN 216 H -0.03 0.67 -0.10 -0.55 8.53 8.51 3manA1 ASN 216 HA -0.04 0.03 0.43 -0.75 4.76 4.43 3manA1 ASN 216 HB2 -0.11 0.14 0.12 -0.04 2.88 2.98 3manA1 ASN 216 HB3 -0.08 -0.09 0.02 -0.04 2.79 2.60 3manA1 ASN 216 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 3manA1 ASN 216 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.57 3manA1 ALA 217 H -0.18 0.36 -0.33 -0.55 8.40 7.70 3manA1 ALA 217 HA -0.14 0.07 0.73 -0.75 4.34 4.25 3manA1 ALA 217 HB3 -0.33 -0.03 0.10 -0.04 1.41 1.11 3manA1 GLY 218 H -0.05 0.41 -0.28 -0.55 8.43 7.96 3manA1 GLY 218 HA2 -0.02 0.11 0.23 -0.51 4.01 3.81 3manA1 GLY 218 HA3 -0.05 -0.01 0.38 -0.51 4.01 3.82 3manA1 LEU 219 H -0.04 0.41 -0.07 -0.55 8.37 8.12 3manA1 LEU 219 HA -0.08 0.14 0.74 -0.75 4.35 4.39 3manA1 LEU 219 HB2 -0.04 -0.04 0.12 -0.04 1.64 1.64 3manA1 LEU 219 HB3 0.21 -0.03 -0.03 -0.04 1.64 1.75 3manA1 LEU 219 HG -0.17 0.11 -0.21 -0.04 1.64 1.33 3manA1 LEU 219 HD13 -0.48 -0.03 -0.05 -0.04 0.93 0.33 3manA1 LEU 219 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.58 3manA1 PRO 220 HA 0.12 0.29 0.60 -0.51 4.44 4.94 3manA1 PRO 220 HB2 0.11 -0.11 -0.06 -0.04 2.28 2.17 3manA1 PRO 220 HB3 0.09 0.06 -0.18 -0.04 2.02 1.95 3manA1 PRO 220 HG2 0.19 0.16 0.30 -0.04 2.03 2.63 3manA1 PRO 220 HG3 0.13 0.04 0.10 -0.04 2.03 2.26 3manA1 PRO 220 HD2 0.16 -0.02 0.25 -0.04 3.68 4.03 3manA1 PRO 220 HD3 -0.19 0.26 0.29 -0.04 3.65 3.97 3manA1 LEU 221 H 0.09 0.33 0.26 -0.55 8.37 8.50 3manA1 LEU 221 HA 0.10 0.24 0.97 -0.75 4.35 4.92 3manA1 LEU 221 HB2 -0.06 0.04 -0.29 -0.04 1.64 1.29 3manA1 LEU 221 HB3 0.01 0.04 0.00 -0.04 1.64 1.66 3manA1 LEU 221 HG -0.09 0.02 -0.32 -0.04 1.64 1.21 3manA1 LEU 221 HD13 -0.51 -0.01 -0.17 -0.04 0.93 0.20 3manA1 LEU 221 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 3manA1 ILE 222 H 0.05 0.57 0.37 -0.55 8.25 8.69 3manA1 ILE 222 HA 0.02 0.28 0.83 -0.75 4.18 4.56 3manA1 ILE 222 HB 0.06 0.03 -0.22 -0.04 1.89 1.72 3manA1 ILE 222 HG12 0.08 0.11 -0.15 -0.04 1.49 1.49 3manA1 ILE 222 HG13 0.11 -0.18 -0.33 -0.04 1.21 0.77 3manA1 ILE 222 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 3manA1 ILE 222 HD13 0.11 -0.01 -0.29 -0.04 0.88 0.65 3manA1 ILE 223 H 0.06 0.81 0.14 -0.55 8.25 8.71 3manA1 ILE 223 HA 0.02 0.14 0.85 -0.75 4.18 4.44 3manA1 ILE 223 HB 0.03 0.01 0.25 -0.04 1.89 2.15 3manA1 ILE 223 HG12 -0.13 -0.06 -0.04 -0.04 1.49 1.22 3manA1 ILE 223 HG13 -0.04 -0.01 -0.15 -0.04 1.21 0.97 3manA1 ILE 223 HG23 -0.07 -0.03 -0.07 -0.04 0.93 0.71 3manA1 ILE 223 HD13 -0.13 0.02 -0.06 -0.04 0.88 0.67 3manA1 GLY 224 H 0.20 0.30 -0.01 -0.55 8.43 8.38 3manA1 GLY 224 HA2 0.18 0.04 0.16 -0.51 4.01 3.88 3manA1 GLY 224 HA3 0.26 -0.07 0.08 -0.51 4.01 3.78 3manA1 GLU 225 H 0.09 0.29 -0.02 -0.55 8.60 8.42 3manA1 GLU 225 HA 0.13 0.36 0.36 -0.75 4.29 4.39 3manA1 GLU 225 HB2 -0.52 -0.14 -0.03 -0.04 2.09 1.36 3manA1 GLU 225 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 3manA1 GLU 225 HG2 0.20 0.12 0.01 -0.04 2.34 2.63 3manA1 GLU 225 HG3 -0.73 -0.06 -0.35 -0.04 2.34 1.16 3manA1 PHE 226 H 0.00 0.30 0.30 -0.55 8.34 8.39 3manA1 PHE 226 HA -0.60 0.13 0.35 -0.75 4.62 3.74 3manA1 PHE 226 HB2 -0.18 0.07 0.23 -0.04 3.15 3.23 3manA1 PHE 226 HB3 -0.15 0.02 0.16 -0.04 3.06 3.05 3manA1 PHE 226 HD2 0.02 0.11 -0.20 -0.04 7.28 7.17 3manA1 PHE 226 HE2 0.03 -0.02 -0.21 -0.04 7.38 7.14 3manA1 PHE 226 HZ -0.54 0.08 -0.11 -0.04 7.32 6.71 3manA1 GLY 227 H -0.23 0.32 0.18 -0.55 8.43 8.14 3manA1 GLY 227 HA2 -0.36 0.26 0.90 -0.51 4.01 4.29 3manA1 GLY 227 HA3 -0.13 -0.02 0.36 -0.51 4.01 3.71 3manA1 HIS 228 H -0.79 0.19 0.08 -0.55 8.41 7.34 3manA1 HIS 228 HA -0.19 0.21 0.75 -0.75 4.63 4.65 3manA1 HIS 228 HB2 -0.21 0.01 0.07 -0.04 3.26 3.09 3manA1 HIS 228 HB3 -1.10 0.07 -0.18 -0.04 3.20 1.95 3manA1 HIS 228 HD2 -2.44 0.04 0.02 -0.04 6.97 4.55 3manA1 HIS 228 HE1 -0.06 -0.04 0.03 -0.04 7.75 7.64 3manA1 PRO 235 HA 0.06 0.13 0.03 -0.51 4.44 4.15 3manA1 PRO 235 HB2 0.05 0.03 -0.23 -0.04 2.28 2.09 3manA1 PRO 235 HB3 0.07 0.08 -0.25 -0.04 2.02 1.88 3manA1 PRO 235 HG2 -0.04 -0.04 -0.44 -0.04 2.03 1.47 3manA1 PRO 235 HG3 -0.01 -0.08 -0.11 -0.04 2.03 1.80 3manA1 PRO 235 HD2 -0.04 0.25 -0.95 -0.04 3.68 2.90 3manA1 PRO 235 HD3 0.08 -0.06 -0.56 -0.04 3.65 3.07 3manA1 ASP 236 H 0.05 0.51 0.20 -0.55 8.40 8.60 3manA1 ASP 236 HA 0.03 0.10 0.70 -0.75 4.63 4.70 3manA1 ASP 236 HB2 0.02 0.28 0.13 -0.04 2.71 3.10 3manA1 ASP 236 HB3 0.03 -0.00 0.13 -0.04 2.70 2.81 3manA1 GLU 237 H 0.07 0.30 0.13 -0.55 8.60 8.55 3manA1 GLU 237 HA 0.08 0.08 0.27 -0.75 4.29 3.96 3manA1 GLU 237 HB2 0.48 0.06 0.06 -0.04 2.09 2.65 3manA1 GLU 237 HB3 0.20 0.17 0.19 -0.04 1.99 2.52 3manA1 GLU 237 HG2 0.18 0.04 -0.22 -0.04 2.34 2.29 3manA1 GLU 237 HG3 0.39 0.05 -0.07 -0.04 2.34 2.67 3manA1 ASP 238 H 0.05 0.06 -0.18 -0.55 8.40 7.79 3manA1 ASP 238 HA 0.04 0.19 0.34 -0.75 4.63 4.45 3manA1 ASP 238 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 3manA1 ASP 238 HB3 0.02 0.06 0.00 -0.04 2.70 2.75 3manA1 THR 239 H 0.00 0.11 -0.24 -0.55 8.28 7.61 3manA1 THR 239 HA -0.01 0.10 0.45 -0.75 4.39 4.17 3manA1 THR 239 HB 0.00 0.09 0.09 -0.04 4.32 4.46 3manA1 THR 239 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 3manA1 ILE 240 H -0.07 0.47 -0.07 -0.55 8.25 8.02 3manA1 ILE 240 HA -0.15 -0.00 0.32 -0.75 4.18 3.59 3manA1 ILE 240 HB -0.34 0.06 0.10 -0.04 1.89 1.67 3manA1 ILE 240 HG12 -0.18 -0.04 -0.00 -0.04 1.49 1.22 3manA1 ILE 240 HG13 -0.08 0.07 0.02 -0.04 1.21 1.17 3manA1 ILE 240 HG23 -0.80 0.01 -0.14 -0.04 0.93 -0.04 3manA1 ILE 240 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.62 3manA1 MET 241 H -0.18 0.58 -0.17 -0.55 8.47 8.16 3manA1 MET 241 HA -0.31 0.05 0.35 -0.75 4.52 3.86 3manA1 MET 241 HB2 -0.06 0.03 0.08 -0.04 2.15 2.16 3manA1 MET 241 HB3 -0.07 0.19 -0.01 -0.04 2.03 2.09 3manA1 MET 241 HG2 -0.69 -0.01 -0.04 -0.04 2.63 1.85 3manA1 MET 241 HG3 -0.29 -0.08 0.02 -0.04 2.56 2.16 3manA1 MET 241 HE3 -0.01 0.06 -0.19 -0.04 2.10 1.92 3manA1 ALA 242 H -0.04 0.40 -0.17 -0.55 8.40 8.05 3manA1 ALA 242 HA 0.01 0.06 0.45 -0.75 4.34 4.11 3manA1 ALA 242 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3manA1 GLU 243 H -0.03 0.68 -0.09 -0.55 8.60 8.61 3manA1 GLU 243 HA 0.00 0.01 0.44 -0.75 4.29 3.99 3manA1 GLU 243 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 3manA1 GLU 243 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 3manA1 GLU 243 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 3manA1 GLU 243 HG3 0.01 -0.11 -0.05 -0.04 2.34 2.14 3manA1 ALA 244 H -0.04 0.57 -0.14 -0.55 8.40 8.24 3manA1 ALA 244 HA 0.01 -0.04 0.43 -0.75 4.34 3.99 3manA1 ALA 244 HB3 0.11 0.09 0.05 -0.04 1.41 1.61 3manA1 GLU 245 H 0.04 0.42 -0.26 -0.55 8.60 8.25 3manA1 GLU 245 HA 0.01 0.10 0.58 -0.75 4.29 4.22 3manA1 GLU 245 HB2 0.03 0.10 0.23 -0.04 2.09 2.41 3manA1 GLU 245 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.88 3manA1 GLU 245 HG2 0.08 0.12 0.06 -0.04 2.34 2.55 3manA1 GLU 245 HG3 0.04 -0.12 0.05 -0.04 2.34 2.26 3manA1 ARG 246 H 0.01 0.51 0.00 -0.55 8.46 8.43 3manA1 ARG 246 HA 0.01 0.03 0.44 -0.75 4.34 4.06 3manA1 ARG 246 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 3manA1 ARG 246 HB3 0.01 0.01 0.15 -0.04 1.80 1.94 3manA1 ARG 246 HG2 0.01 0.03 -0.16 -0.04 1.67 1.51 3manA1 ARG 246 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 3manA1 ARG 246 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3manA1 ARG 246 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 3manA1 LEU 247 H 0.01 0.54 -0.15 -0.55 8.37 8.22 3manA1 LEU 247 HA 0.01 0.09 0.57 -0.75 4.35 4.27 3manA1 LEU 247 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 3manA1 LEU 247 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 3manA1 LEU 247 HG 0.01 -0.04 -0.04 -0.04 1.64 1.54 3manA1 LEU 247 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.78 3manA1 LEU 247 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 3manA1 LYS 248 H -0.01 0.21 -0.54 -0.55 8.42 7.53 3manA1 LYS 248 HA -0.04 0.08 0.35 -0.75 4.32 3.96 3manA1 LYS 248 HB2 -0.02 0.12 -0.03 -0.04 1.87 1.90 3manA1 LYS 248 HB3 -0.05 -0.09 0.17 -0.04 1.79 1.77 3manA1 LYS 248 HG2 -0.03 0.03 0.03 -0.04 1.46 1.46 3manA1 LYS 248 HG3 -0.01 0.09 -0.21 -0.04 1.46 1.29 3manA1 LYS 248 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 3manA1 LYS 248 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 3manA1 LYS 248 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3manA1 LYS 248 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 3manA1 LEU 249 H -0.02 0.54 0.15 -0.55 8.37 8.50 3manA1 LEU 249 HA -0.03 0.20 1.04 -0.75 4.35 4.80 3manA1 LEU 249 HB2 0.00 -0.11 0.03 -0.04 1.64 1.52 3manA1 LEU 249 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 3manA1 LEU 249 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 3manA1 LEU 249 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.77 3manA1 LEU 249 HD23 0.02 0.08 0.03 -0.04 0.89 0.97 3manA1 GLY 250 H -0.05 0.15 0.25 -0.55 8.43 8.23 3manA1 GLY 250 HA2 -0.19 0.37 0.59 -0.51 4.01 4.27 3manA1 GLY 250 HA3 -0.09 -0.15 0.37 -0.51 4.01 3.63 3manA1 TYR 251 H -0.24 0.68 0.24 -0.55 8.29 8.42 3manA1 TYR 251 HA 0.04 0.12 0.74 -0.75 4.56 4.70 3manA1 TYR 251 HB2 0.03 -0.07 0.04 -0.04 3.06 3.02 3manA1 TYR 251 HB3 -0.10 0.06 -0.14 -0.04 2.98 2.75 3manA1 TYR 251 HD2 0.07 -0.02 -0.28 -0.04 7.15 6.87 3manA1 TYR 251 HE2 -0.04 0.05 -0.01 -0.04 6.85 6.82 3manA1 ILE 252 H 0.39 0.58 0.08 -0.55 8.25 8.75 3manA1 ILE 252 HA 0.19 0.20 0.67 -0.75 4.18 4.49 3manA1 ILE 252 HB 0.19 0.15 -0.05 -0.04 1.89 2.13 3manA1 ILE 252 HG12 0.09 -0.00 -0.31 -0.04 1.49 1.23 3manA1 ILE 252 HG13 0.13 -0.05 -0.66 -0.04 1.21 0.59 3manA1 ILE 252 HG23 0.13 -0.03 -0.42 -0.04 0.93 0.57 3manA1 ILE 252 HD13 0.13 -0.03 -0.24 -0.04 0.88 0.71 3manA1 GLY 253 H 0.04 0.56 0.26 -0.55 8.43 8.75 3manA1 GLY 253 HA2 -0.40 0.07 0.68 -0.51 4.01 3.85 3manA1 GLY 253 HA3 -0.33 0.06 0.30 -0.51 4.01 3.53 3manA1 TRP 254 H 0.30 0.56 0.34 -0.55 7.97 8.63 3manA1 TRP 254 HA 0.12 0.01 0.95 -0.75 4.62 4.94 3manA1 TRP 254 HB2 0.14 -0.02 0.02 -0.04 3.23 3.32 3manA1 TRP 254 HB3 0.22 0.04 0.11 -0.04 3.23 3.55 3manA1 TRP 254 HD1 0.11 0.02 -0.29 -0.04 7.22 7.02 3manA1 TRP 254 HE1 0.07 -0.04 -0.12 -0.04 10.20 10.06 3manA1 TRP 254 HE3 0.14 0.08 -0.05 -0.04 7.59 7.73 3manA1 TRP 254 HZ2 0.26 -0.02 -0.09 -0.04 7.44 7.55 3manA1 TRP 254 HZ3 0.22 -0.01 -0.11 -0.04 7.13 7.20 3manA1 TRP 254 HH2 0.14 -0.05 -0.09 -0.04 7.19 7.15 3manA1 SER 255 H 0.08 0.67 0.26 -0.55 8.46 8.92 3manA1 SER 255 HA -0.28 0.13 0.46 -0.75 4.49 4.04 3manA1 SER 255 HB2 -0.91 0.06 0.09 -0.04 3.95 3.15 3manA1 SER 255 HB3 -2.76 -0.05 0.08 -0.04 3.93 1.16 3manA1 TRP 256 H -0.03 0.62 0.33 -0.55 7.97 8.34 3manA1 TRP 256 HA -0.21 0.05 0.31 -0.75 4.62 4.02 3manA1 TRP 256 HB2 -0.13 0.12 0.13 -0.04 3.23 3.31 3manA1 TRP 256 HB3 -0.10 -0.09 0.27 -0.04 3.23 3.27 3manA1 TRP 256 HD1 0.03 -0.03 -0.08 -0.04 7.22 7.10 3manA1 TRP 256 HE1 -0.04 0.01 -0.13 -0.04 10.20 10.01 3manA1 TRP 256 HE3 -0.03 -0.01 -0.04 -0.04 7.59 7.47 3manA1 TRP 256 HZ2 -0.07 -0.06 -0.19 -0.04 7.44 7.08 3manA1 TRP 256 HZ3 -0.22 0.08 -0.09 -0.04 7.13 6.85 3manA1 TRP 256 HH2 -0.04 0.16 -0.16 -0.04 7.19 7.11 3manA1 SER 257 H -0.26 0.28 0.12 -0.55 8.46 8.06 3manA1 SER 257 HA -0.54 0.09 0.55 -0.75 4.49 3.83 3manA1 SER 257 HB2 -1.36 0.14 -0.31 -0.04 3.95 2.38 3manA1 SER 257 HB3 -2.60 0.03 -0.08 -0.04 3.93 1.23 3manA1 GLY 258 H -0.43 0.14 0.20 -0.55 8.43 7.79 3manA1 GLY 258 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 3manA1 GLY 258 HA3 -0.25 0.10 0.35 -0.51 4.01 3.70 3manA1 ASN 259 H -0.05 0.02 -0.22 -0.55 8.53 7.73 3manA1 ASN 259 HA 0.15 0.06 0.40 -0.75 4.76 4.61 3manA1 ASN 259 HB2 0.01 -0.04 -0.10 -0.04 2.88 2.71 3manA1 ASN 259 HB3 0.04 0.01 -0.36 -0.04 2.79 2.44 3manA1 ASN 259 HD21 -0.05 0.03 -0.32 -0.04 7.03 6.65 3manA1 ASN 259 HD22 -0.02 -0.06 -0.37 -0.04 7.74 7.25 3manA1 GLY 260 H 0.04 0.14 0.11 -0.55 8.43 8.18 3manA1 GLY 260 HA2 0.02 0.14 0.66 -0.51 4.01 4.33 3manA1 GLY 260 HA3 0.00 0.10 0.32 -0.51 4.01 3.92 3manA1 GLY 261 H -0.01 0.20 0.13 -0.55 8.43 8.19 3manA1 GLY 261 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 3manA1 GLY 261 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 3manA1 GLY 262 H -0.00 0.04 -0.23 -0.55 8.43 7.68 3manA1 GLY 262 HA2 0.03 -0.00 0.28 -0.51 4.01 3.80 3manA1 GLY 262 HA3 0.01 0.16 0.50 -0.51 4.01 4.17 3manA1 VAL 263 H -0.06 0.32 -0.30 -0.55 8.24 7.64 3manA1 VAL 263 HA -0.71 0.14 0.66 -0.75 4.13 3.47 3manA1 VAL 263 HB -0.11 0.14 -0.13 -0.04 2.12 1.98 3manA1 VAL 263 HG13 -0.08 -0.02 -0.01 -0.04 0.97 0.82 3manA1 VAL 263 HG23 -0.23 0.03 -0.10 -0.04 0.95 0.61 3manA1 GLU 264 H -0.05 0.12 -0.23 -0.55 8.60 7.89 3manA1 GLU 264 HA -0.03 0.09 0.20 -0.75 4.29 3.80 3manA1 GLU 264 HB2 0.08 -0.00 0.03 -0.04 2.09 2.15 3manA1 GLU 264 HB3 0.07 0.05 -0.02 -0.04 1.99 2.05 3manA1 GLU 264 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 3manA1 GLU 264 HG3 0.03 0.20 0.02 -0.04 2.34 2.54 3manA1 TYR 265 H -0.03 0.09 -0.31 -0.55 8.29 7.49 3manA1 TYR 265 HA 0.10 0.08 0.41 -0.75 4.56 4.40 3manA1 TYR 265 HB2 0.11 0.03 0.11 -0.04 3.06 3.28 3manA1 TYR 265 HB3 0.05 -0.01 0.07 -0.04 2.98 3.05 3manA1 TYR 265 HD2 -0.19 -0.03 -0.12 -0.04 7.15 6.77 3manA1 TYR 265 HE2 -0.16 0.13 0.07 -0.04 6.85 6.85 3manA1 LEU 266 H -0.29 0.46 -0.44 -0.55 8.37 7.55 3manA1 LEU 266 HA 0.00 0.15 0.75 -0.75 4.35 4.50 3manA1 LEU 266 HB2 0.09 0.05 0.04 -0.04 1.64 1.77 3manA1 LEU 266 HB3 0.36 0.13 0.08 -0.04 1.64 2.17 3manA1 LEU 266 HG -0.56 -0.08 -0.05 -0.04 1.64 0.91 3manA1 LEU 266 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3manA1 LEU 266 HD23 -0.27 0.05 0.06 -0.04 0.89 0.69 3manA1 ASP 267 H 0.04 0.45 -0.13 -0.55 8.40 8.20 3manA1 ASP 267 HA -0.13 0.04 0.46 -0.75 4.63 4.24 3manA1 ASP 267 HB2 -0.11 0.05 0.14 -0.04 2.71 2.76 3manA1 ASP 267 HB3 -0.33 0.22 0.09 -0.04 2.70 2.64 3manA1 MET 268 H -0.30 0.51 0.29 -0.55 8.47 8.42 3manA1 MET 268 HA -0.28 -0.09 0.63 -0.75 4.52 4.03 3manA1 MET 268 HB2 -0.33 0.08 0.15 -0.04 2.15 2.01 3manA1 MET 268 HB3 -0.26 -0.06 0.02 -0.04 2.03 1.69 3manA1 MET 268 HG2 -1.05 -0.06 -0.22 -0.04 2.63 1.27 3manA1 MET 268 HG3 -0.34 0.20 -0.13 -0.04 2.56 2.25 3manA1 MET 268 HE3 -0.48 -0.03 -0.36 -0.04 2.10 1.19 3manA1 VAL 269 H -0.78 0.53 0.30 -0.55 8.24 7.74 3manA1 VAL 269 HA -0.61 0.18 0.84 -0.75 4.13 3.79 3manA1 VAL 269 HB -0.54 0.24 -0.06 -0.04 2.12 1.73 3manA1 VAL 269 HG13 -0.90 -0.02 -0.25 -0.04 0.97 -0.24 3manA1 VAL 269 HG23 -1.42 -0.05 -0.33 -0.04 0.95 -0.89 3manA1 TYR 270 H -0.29 0.70 0.24 -0.55 8.29 8.39 3manA1 TYR 270 HA -0.21 0.04 0.80 -0.75 4.56 4.43 3manA1 TYR 270 HB2 -0.11 0.07 0.16 -0.04 3.06 3.14 3manA1 TYR 270 HB3 -0.09 -0.02 0.05 -0.04 2.98 2.88 3manA1 TYR 270 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.98 3manA1 TYR 270 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.75 3manA1 ASN 271 H -0.09 0.13 0.23 -0.55 8.53 8.25 3manA1 ASN 271 HA 0.02 -0.00 0.34 -0.75 4.76 4.37 3manA1 ASN 271 HB2 0.04 0.13 -0.23 -0.04 2.88 2.77 3manA1 ASN 271 HB3 0.08 0.04 0.15 -0.04 2.79 3.02 3manA1 ASN 271 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 3manA1 ASN 271 HD22 0.02 0.05 -0.11 -0.04 7.74 7.67 3manA1 PHE 272 H -0.58 0.08 -0.34 -0.55 8.34 6.94 3manA1 PHE 272 HA -0.32 0.00 0.05 -0.75 4.62 3.60 3manA1 PHE 272 HB2 -0.61 0.18 -0.14 -0.04 3.15 2.54 3manA1 PHE 272 HB3 -0.30 -0.03 0.13 -0.04 3.06 2.83 3manA1 PHE 272 HD2 -0.09 0.00 -0.18 -0.04 7.28 6.97 3manA1 PHE 272 HE2 -0.28 -0.00 -0.08 -0.04 7.38 6.97 3manA1 PHE 272 HZ -0.87 0.09 -0.20 -0.04 7.32 6.30 3manA1 ASP 273 H -0.13 0.46 -0.48 -0.55 8.40 7.71 3manA1 ASP 273 HA 0.06 0.10 0.64 -0.75 4.63 4.67 3manA1 ASP 273 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 3manA1 ASP 273 HB3 -0.02 0.09 0.19 -0.04 2.70 2.91 3manA1 GLY 274 H 0.15 0.24 0.08 -0.55 8.43 8.36 3manA1 GLY 274 HA2 0.27 0.06 0.20 -0.51 4.01 4.03 3manA1 GLY 274 HA3 0.26 0.07 0.25 -0.51 4.01 4.08 3manA1 ASP 275 H 0.06 0.03 -0.37 -0.55 8.40 7.57 3manA1 ASP 275 HA 0.10 0.23 0.76 -0.75 4.63 4.97 3manA1 ASP 275 HB2 0.03 -0.03 -0.06 -0.04 2.71 2.61 3manA1 ASP 275 HB3 0.03 0.03 0.12 -0.04 2.70 2.83 3manA1 ASN 276 H -0.05 0.52 -0.30 -0.55 8.53 8.15 3manA1 ASN 276 HA 0.01 0.22 0.91 -0.75 4.76 5.14 3manA1 ASN 276 HB2 0.02 -0.04 -0.01 -0.04 2.88 2.81 3manA1 ASN 276 HB3 0.01 -0.02 0.28 -0.04 2.79 3.02 3manA1 ASN 276 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 3manA1 ASN 276 HD22 0.06 -0.00 0.02 -0.04 7.74 7.77 3manA1 LEU 277 H -0.07 0.22 -0.13 -0.55 8.37 7.84 3manA1 LEU 277 HA -0.33 0.13 0.66 -0.75 4.35 4.05 3manA1 LEU 277 HB2 -0.07 -0.03 0.04 -0.04 1.64 1.54 3manA1 LEU 277 HB3 -0.13 0.01 -0.00 -0.04 1.64 1.48 3manA1 LEU 277 HG -0.18 -0.01 -0.09 -0.04 1.64 1.32 3manA1 LEU 277 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 3manA1 LEU 277 HD23 -0.44 -0.00 -0.10 -0.04 0.89 0.30 3manA1 SER 278 H -0.42 0.52 0.22 -0.55 8.46 8.23 3manA1 SER 278 HA -0.11 0.14 0.59 -0.75 4.49 4.36 3manA1 SER 278 HB2 -0.14 -0.00 0.14 -0.04 3.95 3.90 3manA1 SER 278 HB3 -0.87 0.01 -0.07 -0.04 3.93 2.97 3manA1 PRO 279 HA 0.03 0.10 0.38 -0.51 4.44 4.44 3manA1 PRO 279 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 3manA1 PRO 279 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 3manA1 PRO 279 HG2 0.06 0.05 0.10 -0.04 2.03 2.19 3manA1 PRO 279 HG3 0.05 0.08 0.09 -0.04 2.03 2.22 3manA1 PRO 279 HD2 0.08 0.11 0.23 -0.04 3.68 4.05 3manA1 PRO 279 HD3 0.14 0.16 0.25 -0.04 3.65 4.15 3manA1 TRP 280 H 0.11 0.17 -0.16 -0.55 7.97 7.54 3manA1 TRP 280 HA -0.22 0.05 0.54 -0.75 4.62 4.23 3manA1 TRP 280 HB2 -0.46 0.00 0.10 -0.04 3.23 2.83 3manA1 TRP 280 HB3 -0.15 0.11 0.06 -0.04 3.23 3.21 3manA1 TRP 280 HD1 -0.02 0.08 -0.61 -0.04 7.22 6.62 3manA1 TRP 280 HE1 0.01 0.35 0.06 -0.04 10.20 10.58 3manA1 TRP 280 HE3 -0.11 -0.04 0.03 -0.04 7.59 7.42 3manA1 TRP 280 HZ2 -0.32 0.05 0.09 -0.04 7.44 7.22 3manA1 TRP 280 HZ3 0.02 0.01 -0.13 -0.04 7.13 6.98 3manA1 TRP 280 HH2 -0.83 0.04 -0.18 -0.04 7.19 6.18 3manA1 GLY 281 H -0.12 0.14 -0.05 -0.55 8.43 7.85 3manA1 GLY 281 HA2 -0.35 -0.00 0.49 -0.51 4.01 3.64 3manA1 GLY 281 HA3 -0.21 0.27 0.43 -0.51 4.01 3.99 3manA1 GLU 282 H -0.03 0.55 -0.19 -0.55 8.60 8.38 3manA1 GLU 282 HA 0.18 0.04 0.39 -0.75 4.29 4.15 3manA1 GLU 282 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 3manA1 GLU 282 HB3 0.08 -0.02 0.01 -0.04 1.99 2.01 3manA1 ARG 283 H 0.03 0.44 -0.24 -0.55 8.46 8.13 3manA1 ARG 283 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 3manA1 ARG 283 HB2 0.11 -0.01 0.11 -0.04 1.90 2.07 3manA1 ARG 283 HB3 0.21 0.07 0.20 -0.04 1.80 2.23 3manA1 ARG 283 HG2 0.28 -0.10 -0.08 -0.04 1.67 1.74 3manA1 ARG 283 HG3 0.16 0.07 -0.43 -0.04 1.67 1.43 3manA1 ARG 283 HD2 0.08 -0.00 0.05 -0.04 3.22 3.31 3manA1 ARG 283 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.23 3manA1 ILE 284 H -0.34 0.61 -0.04 -0.55 8.25 7.93 3manA1 ILE 284 HA -0.19 0.12 0.50 -0.75 4.18 3.86 3manA1 ILE 284 HB -1.28 -0.02 0.05 -0.04 1.89 0.60 3manA1 ILE 284 HG12 -0.37 0.00 -0.01 -0.04 1.49 1.07 3manA1 ILE 284 HG13 -0.22 0.02 0.02 -0.04 1.21 0.99 3manA1 ILE 284 HG23 -1.03 0.02 -0.05 -0.04 0.93 -0.18 3manA1 ILE 284 HD13 -0.60 -0.01 -0.04 -0.04 0.88 0.19 3manA1 PHE 285 H -0.14 0.50 -0.11 -0.55 8.34 8.04 3manA1 PHE 285 HA -0.25 -0.02 0.79 -0.75 4.62 4.38 3manA1 PHE 285 HB2 -0.50 0.11 0.15 -0.04 3.15 2.86 3manA1 PHE 285 HB3 -1.05 0.08 0.04 -0.04 3.06 2.09 3manA1 PHE 285 HD2 -0.25 0.16 0.02 -0.04 7.28 7.18 3manA1 PHE 285 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 3manA1 PHE 285 HZ 0.05 -0.07 -0.06 -0.04 7.32 7.19 3manA1 TYR 286 H 0.05 0.50 0.04 -0.55 8.29 8.34 3manA1 TYR 286 HA 0.08 0.16 0.83 -0.75 4.56 4.87 3manA1 TYR 286 HB2 0.04 0.06 0.13 -0.04 3.06 3.24 3manA1 TYR 286 HB3 0.04 -0.05 0.09 -0.04 2.98 3.03 3manA1 TYR 286 HD2 0.04 -0.01 -0.01 -0.04 7.15 7.14 3manA1 TYR 286 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 3manA1 GLY 287 H 0.07 0.28 0.01 -0.55 8.43 8.24 3manA1 GLY 287 HA2 0.08 0.05 0.56 -0.51 4.01 4.19 3manA1 GLY 287 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 3manA1 PRO 288 HA 0.05 0.03 0.43 -0.51 4.44 4.44 3manA1 PRO 288 HB2 0.04 -0.00 0.04 -0.04 2.28 2.31 3manA1 PRO 288 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3manA1 PRO 288 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 3manA1 PRO 288 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 3manA1 PRO 288 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 3manA1 PRO 288 HD3 0.05 0.12 0.21 -0.04 3.65 3.99 3manA1 ASN 289 H 0.04 0.12 0.15 -0.55 8.53 8.30 3manA1 ASN 289 HA 0.06 0.04 0.29 -0.75 4.76 4.39 3manA1 ASN 289 HB2 0.04 0.10 -0.14 -0.04 2.88 2.83 3manA1 ASN 289 HB3 0.07 0.12 0.01 -0.04 2.79 2.95 3manA1 ASN 289 HD21 0.02 -0.04 -0.10 -0.04 7.03 6.87 3manA1 ASN 289 HD22 0.02 0.06 -0.30 -0.04 7.74 7.48 3manA1 GLY 290 H 0.06 0.28 -0.39 -0.55 8.43 7.83 3manA1 GLY 290 HA2 0.10 0.08 0.42 -0.51 4.01 4.10 3manA1 GLY 290 HA3 0.02 0.06 0.01 -0.51 4.01 3.59 3manA1 ILE 291 H -0.08 0.62 0.38 -0.55 8.25 8.62 3manA1 ILE 291 HA -0.05 0.02 0.42 -0.75 4.18 3.81 3manA1 ILE 291 HB -0.19 -0.02 0.16 -0.04 1.89 1.79 3manA1 ILE 291 HG12 -0.11 -0.07 -0.05 -0.04 1.49 1.22 3manA1 ILE 291 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 3manA1 ILE 291 HG23 0.04 0.01 -0.30 -0.04 0.93 0.64 3manA1 ILE 291 HD13 -0.52 -0.02 -0.18 -0.04 0.88 0.11 3manA1 ALA 292 H -0.04 0.52 0.18 -0.55 8.40 8.52 3manA1 ALA 292 HA 0.04 0.11 0.42 -0.75 4.34 4.16 3manA1 ALA 292 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3manA1 SER 293 H 0.04 0.13 -0.39 -0.55 8.46 7.70 3manA1 SER 293 HA 0.05 0.16 0.76 -0.75 4.49 4.71 3manA1 SER 293 HB2 0.04 -0.06 0.06 -0.04 3.95 3.96 3manA1 SER 293 HB3 0.07 -0.03 -0.01 -0.04 3.93 3.92 3manA1 THR 294 H 0.00 0.30 -0.16 -0.55 8.28 7.88 3manA1 THR 294 HA -0.01 0.18 1.07 -0.75 4.39 4.88 3manA1 THR 294 HB -0.04 -0.06 0.03 -0.04 4.32 4.21 3manA1 THR 294 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.99 3manA1 ALA 295 H -0.03 0.58 0.16 -0.55 8.40 8.56 3manA1 ALA 295 HA -0.10 0.01 0.52 -0.75 4.34 4.02 3manA1 ALA 295 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.42 3manA1 LYS 296 H -0.05 0.19 0.23 -0.55 8.42 8.23 3manA1 LYS 296 HA 0.03 0.15 0.87 -0.75 4.32 4.62 3manA1 LYS 296 HB2 0.01 0.04 0.01 -0.04 1.87 1.88 3manA1 LYS 296 HB3 0.02 -0.06 0.10 -0.04 1.79 1.82 3manA1 LYS 296 HG2 0.09 0.30 -0.12 -0.04 1.46 1.69 3manA1 LYS 296 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 3manA1 LYS 296 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3manA1 LYS 296 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 3manA1 LYS 296 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 3manA1 LYS 296 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 3manA1 GLU 297 H 0.07 0.11 0.10 -0.55 8.60 8.33 3manA1 GLU 297 HA 0.17 0.09 0.56 -0.75 4.29 4.35 3manA1 GLU 297 HB2 0.07 0.05 0.13 -0.04 2.09 2.29 3manA1 GLU 297 HB3 0.10 -0.08 0.06 -0.04 1.99 2.02 3manA1 GLU 297 HG2 0.24 0.16 -0.08 -0.04 2.34 2.62 3manA1 GLU 297 HG3 0.10 0.16 0.17 -0.04 2.34 2.72 3manA1 ALA 298 H 0.30 0.19 0.22 -0.55 8.40 8.55 3manA1 ALA 298 HA 0.10 0.07 0.50 -0.75 4.34 4.25 3manA1 ALA 298 HB3 -0.23 -0.00 0.10 -0.04 1.41 1.23 3manA1 VAL 299 H -0.01 0.14 0.17 -0.55 8.24 7.98 3manA1 VAL 299 HA 0.05 0.16 0.36 -0.75 4.13 3.94 3manA1 VAL 299 HB 0.01 0.02 0.12 -0.04 2.12 2.23 3manA1 VAL 299 HG13 0.05 0.03 0.04 -0.04 0.97 1.05 3manA1 VAL 299 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 3manA1 ILE 300 H -0.23 0.04 -0.24 -0.55 8.25 7.27 3manA1 ILE 300 HA -0.18 0.06 0.27 -0.75 4.18 3.57 3manA1 ILE 300 HB -0.39 -0.11 0.09 -0.04 1.89 1.44 3manA1 ILE 300 HG12 -0.82 -0.02 -0.05 -0.04 1.49 0.56 3manA1 ILE 300 HG13 -0.32 0.07 -0.04 -0.04 1.21 0.88 3manA1 ILE 300 HG23 -0.97 0.03 -0.18 -0.04 0.93 -0.23 3manA1 ILE 300 HD13 -0.22 -0.01 0.04 -0.04 0.88 0.64 3manA1 PHE 301 H -0.07 0.23 -0.51 -0.55 8.34 7.44 3manA1 PHE 301 HA 0.07 0.10 0.60 -0.75 4.62 4.63 3manA1 PHE 301 HB2 0.02 0.11 -0.04 -0.04 3.15 3.21 3manA1 PHE 301 HB3 0.03 -0.02 0.06 -0.04 3.06 3.09 3manA1 PHE 301 HD2 0.04 0.08 -0.00 -0.04 7.28 7.36 3manA1 PHE 301 HE2 0.03 -0.04 -0.15 -0.04 7.38 7.18 3manA1 PHE 301 HZ 0.16 0.13 -0.29 -0.04 7.32 7.28 3manA1 GLY 302 H 0.07 0.41 -0.30 -0.55 8.43 8.07 3manA1 GLY 302 HA2 0.08 0.18 0.61 -0.51 4.01 4.36 3manA1 GLY 302 HA3 0.06 0.01 0.16 -0.51 4.01 3.73