============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 24 1.040 -6.553 28.536 -4.405 -99.200 -91.000 TRP6 24 1.020 -6.870 30.850 -4.108 -99.200 -91.000 PHE 31 1.000 -2.305 24.117 0.401 -99.200 -91.000 TYR 33 0.840 6.143 31.432 -2.464 -99.200 -91.000 PHE 34 1.000 1.583 29.870 4.595 -99.200 -91.000 TRP 57 1.040 -6.091 28.966 15.190 -99.200 -91.000 TRP6 57 1.020 -3.866 28.154 15.362 -99.200 -91.000 PHE 58 1.000 -10.781 28.596 15.234 -99.200 -91.000 HIS 87 0.900 3.117 28.740 19.776 -99.200 -91.000 PHE 88 1.000 3.409 34.204 22.842 -99.200 -91.000 TRP 113 1.040 7.501 35.263 7.134 -99.200 -91.000 TRP6 113 1.020 7.399 35.891 4.881 -99.200 -91.000 TYR 121 0.840 -3.410 39.136 4.143 -99.200 -91.000 HIS 127 0.900 2.444 48.928 12.047 -99.200 -91.000 HIS 130 0.900 11.474 47.172 3.763 -99.200 -91.000 PHE 134 1.000 8.056 38.033 0.358 -99.200 -91.000 PHE 142 1.000 -10.184 29.440 -8.836 -99.200 -91.000 PHE 147 1.000 -13.903 39.007 -2.362 -99.200 -91.000 PHE 148 1.000 -3.513 41.431 -0.335 -99.200 -91.000 TYR 156 0.840 2.222 48.456 -0.435 -99.200 -91.000 TYR 162 0.840 13.281 39.317 -1.235 -99.200 -91.000 TYR 177 0.840 0.928 28.349 -8.726 -99.200 -91.000 PHE 179 1.000 5.146 31.249 -6.245 -99.200 -91.000 TYR 182 0.840 3.166 43.863 -5.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvtA1 VAL 1 HA -0.01 -0.11 0.17 -0.75 4.13 3.42 1mvtA1 VAL 1 HB -0.00 -0.05 0.15 -0.04 2.12 2.17 1mvtA1 VAL 1 HG13 -0.00 -0.03 0.12 -0.04 0.97 1.02 1mvtA1 VAL 1 HG23 -0.00 0.01 0.08 -0.04 0.95 0.99 1mvtA1 GLY 2 H -0.00 -0.03 0.12 -0.55 8.43 7.97 1mvtA1 GLY 2 HA2 -0.00 -0.12 0.26 -0.51 4.01 3.64 1mvtA1 GLY 2 HA3 -0.02 0.23 0.48 -0.51 4.01 4.19 1mvtA1 SER 3 H -0.07 0.25 0.36 -0.55 8.46 8.45 1mvtA1 SER 3 HA -0.00 0.11 0.61 -0.75 4.49 4.45 1mvtA1 SER 3 HB2 0.02 0.05 0.10 -0.04 3.95 4.07 1mvtA1 SER 3 HB3 0.04 0.07 -0.03 -0.04 3.93 3.97 1mvtA1 LEU 4 H -0.03 0.24 0.22 -0.55 8.37 8.26 1mvtA1 LEU 4 HA -0.13 0.13 0.78 -0.75 4.35 4.37 1mvtA1 LEU 4 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 1mvtA1 LEU 4 HB3 -0.03 0.02 0.17 -0.04 1.64 1.76 1mvtA1 LEU 4 HG -0.07 0.01 -0.07 -0.04 1.64 1.48 1mvtA1 LEU 4 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.63 1mvtA1 LEU 4 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.75 1mvtA1 ASN 5 H -0.30 0.65 0.38 -0.55 8.53 8.72 1mvtA1 ASN 5 HA -0.10 0.20 1.20 -0.75 4.76 5.31 1mvtA1 ASN 5 HB2 -1.63 0.01 0.11 -0.04 2.88 1.32 1mvtA1 ASN 5 HB3 -0.63 0.00 0.03 -0.04 2.79 2.16 1mvtA1 ASN 5 HD21 -0.57 -0.07 -0.12 -0.04 7.03 6.22 1mvtA1 ASN 5 HD22 -1.34 0.22 -0.03 -0.04 7.74 6.55 1mvtA1 CYS 6 H 0.16 0.72 0.45 -0.55 8.50 9.29 1mvtA1 CYS 6 HA 0.32 0.12 1.11 -0.75 4.58 5.38 1mvtA1 CYS 6 HB2 0.19 -0.04 0.11 -0.04 2.97 3.19 1mvtA1 CYS 6 HB3 0.35 0.01 0.06 -0.04 2.97 3.35 1mvtA1 ILE 7 H 0.49 0.66 0.30 -0.55 8.25 9.15 1mvtA1 ILE 7 HA 0.39 0.30 0.96 -0.75 4.18 5.08 1mvtA1 ILE 7 HB 0.46 0.01 -0.13 -0.04 1.89 2.19 1mvtA1 ILE 7 HG12 0.33 -0.06 -0.16 -0.04 1.49 1.56 1mvtA1 ILE 7 HG13 0.36 0.07 0.05 -0.04 1.21 1.64 1mvtA1 ILE 7 HG23 0.34 0.01 -0.08 -0.04 0.93 1.15 1mvtA1 ILE 7 HD13 -0.29 -0.00 -0.07 -0.04 0.88 0.47 1mvtA1 VAL 8 H 0.14 0.57 0.29 -0.55 8.24 8.70 1mvtA1 VAL 8 HA 0.12 0.09 0.74 -0.75 4.13 4.32 1mvtA1 VAL 8 HB -0.61 0.02 -0.44 -0.04 2.12 1.06 1mvtA1 VAL 8 HG13 -1.04 0.01 -0.15 -0.04 0.97 -0.26 1mvtA1 VAL 8 HG23 -0.34 0.00 -0.14 -0.04 0.95 0.42 1mvtA1 ALA 9 H 0.11 0.25 0.18 -0.55 8.40 8.39 1mvtA1 ALA 9 HA -0.01 0.13 0.94 -0.75 4.34 4.65 1mvtA1 ALA 9 HB3 0.12 0.00 0.08 -0.04 1.41 1.57 1mvtA1 VAL 10 H -0.10 0.74 0.31 -0.55 8.24 8.64 1mvtA1 VAL 10 HA 0.26 0.28 0.84 -0.75 4.13 4.76 1mvtA1 VAL 10 HB -0.14 -0.06 -0.29 -0.04 2.12 1.58 1mvtA1 VAL 10 HG13 -0.03 0.05 -0.12 -0.04 0.97 0.83 1mvtA1 VAL 10 HG23 0.15 -0.01 -0.14 -0.04 0.95 0.91 1mvtA1 SER 11 H 0.33 0.39 0.29 -0.55 8.46 8.92 1mvtA1 SER 11 HA 0.07 0.22 0.76 -0.75 4.49 4.79 1mvtA1 SER 11 HB2 0.45 0.16 0.23 -0.04 3.95 4.75 1mvtA1 SER 11 HB3 0.73 0.06 0.09 -0.04 3.93 4.77 1mvtA1 GLN 12 H 0.08 0.50 0.33 -0.55 8.47 8.83 1mvtA1 GLN 12 HA 0.05 0.11 0.46 -0.75 4.36 4.22 1mvtA1 GLN 12 HB2 0.02 -0.02 -0.18 -0.04 2.15 1.93 1mvtA1 GLN 12 HB3 0.03 0.01 -0.27 -0.04 2.02 1.75 1mvtA1 GLN 12 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1mvtA1 GLN 12 HG3 0.00 0.08 0.08 -0.04 2.39 2.51 1mvtA1 GLN 12 HE21 -0.02 0.04 -0.11 -0.04 6.97 6.84 1mvtA1 GLN 12 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 1mvtA1 ASN 13 H 0.14 0.01 -0.23 -0.55 8.53 7.90 1mvtA1 ASN 13 HA 0.12 0.21 0.68 -0.75 4.76 5.02 1mvtA1 ASN 13 HB2 0.21 0.05 0.20 -0.04 2.88 3.30 1mvtA1 ASN 13 HB3 0.11 0.01 0.08 -0.04 2.79 2.95 1mvtA1 ASN 13 HD21 0.22 0.77 0.17 -0.04 7.03 8.15 1mvtA1 ASN 13 HD22 0.26 -0.03 0.04 -0.04 7.74 7.97 1mvtA1 MET 14 H 0.18 0.69 -0.45 -0.55 8.47 8.35 1mvtA1 MET 14 HA 0.20 0.15 0.26 -0.75 4.52 4.37 1mvtA1 MET 14 HB2 0.35 0.06 0.15 -0.04 2.15 2.67 1mvtA1 MET 14 HB3 0.29 0.05 0.21 -0.04 2.03 2.54 1mvtA1 MET 14 HG2 0.13 -0.01 -0.30 -0.04 2.63 2.41 1mvtA1 MET 14 HG3 0.12 -0.01 -0.09 -0.04 2.56 2.54 1mvtA1 MET 14 HE3 0.22 -0.03 -0.19 -0.04 2.10 2.06 1mvtA1 GLY 15 H 0.23 -0.05 -0.08 -0.55 8.43 7.99 1mvtA1 GLY 15 HA2 -0.44 0.22 0.90 -0.51 4.01 4.18 1mvtA1 GLY 15 HA3 -0.13 0.04 0.32 -0.51 4.01 3.73 1mvtA1 ILE 16 H -0.23 0.55 0.42 -0.55 8.25 8.45 1mvtA1 ILE 16 HA 0.05 0.23 0.76 -0.75 4.18 4.48 1mvtA1 ILE 16 HB 0.12 0.04 0.11 -0.04 1.89 2.13 1mvtA1 ILE 16 HG12 0.06 -0.01 -0.42 -0.04 1.49 1.07 1mvtA1 ILE 16 HG13 0.02 -0.02 -0.23 -0.04 1.21 0.95 1mvtA1 ILE 16 HG23 0.18 0.06 -0.26 -0.04 0.93 0.86 1mvtA1 ILE 16 HD13 0.32 -0.03 -0.20 -0.04 0.88 0.93 1mvtA1 GLY 17 H -0.28 0.22 0.37 -0.55 8.43 8.19 1mvtA1 GLY 17 HA2 -0.33 0.30 0.73 -0.51 4.01 4.21 1mvtA1 GLY 17 HA3 -0.18 -0.04 0.28 -0.51 4.01 3.56 1mvtA1 LYS 18 H -0.21 0.82 0.17 -0.55 8.42 8.65 1mvtA1 LYS 18 HA -0.10 -0.12 0.43 -0.75 4.32 3.78 1mvtA1 LYS 18 HB2 -0.13 0.09 0.12 -0.04 1.87 1.90 1mvtA1 LYS 18 HB3 -0.17 0.11 -0.13 -0.04 1.79 1.55 1mvtA1 LYS 18 HG2 -0.05 0.09 -0.10 -0.04 1.46 1.37 1mvtA1 LYS 18 HG3 -0.06 0.02 -0.30 -0.04 1.46 1.07 1mvtA1 LYS 18 HD2 -0.03 -0.10 -0.08 -0.04 1.69 1.44 1mvtA1 LYS 18 HD3 -0.03 -0.10 -0.22 -0.04 1.68 1.29 1mvtA1 LYS 18 HE2 0.01 -0.02 -0.15 -0.04 2.99 2.80 1mvtA1 LYS 18 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.87 1mvtA1 ASN 19 H -0.05 0.10 0.05 -0.55 8.53 8.08 1mvtA1 ASN 19 HA -0.03 0.00 0.33 -0.75 4.76 4.31 1mvtA1 ASN 19 HB2 -0.05 0.15 -0.04 -0.04 2.88 2.91 1mvtA1 ASN 19 HB3 -0.03 0.03 0.20 -0.04 2.79 2.95 1mvtA1 ASN 19 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.92 1mvtA1 ASN 19 HD22 -0.03 0.06 -0.11 -0.04 7.74 7.63 1mvtA1 GLY 20 H -0.06 -0.03 -0.21 -0.55 8.43 7.58 1mvtA1 GLY 20 HA2 -0.03 -0.04 0.24 -0.51 4.01 3.67 1mvtA1 GLY 20 HA3 -0.04 0.17 0.51 -0.51 4.01 4.14 1mvtA1 ASP 21 H -0.12 0.31 -0.31 -0.55 8.40 7.73 1mvtA1 ASP 21 HA -0.13 0.22 0.84 -0.75 4.63 4.81 1mvtA1 ASP 21 HB2 -0.09 -0.00 -0.22 -0.04 2.71 2.36 1mvtA1 ASP 21 HB3 -0.13 0.10 -0.04 -0.04 2.70 2.59 1mvtA1 LEU 22 H -0.25 0.14 0.15 -0.55 8.37 7.85 1mvtA1 LEU 22 HA -0.65 0.14 0.53 -0.75 4.35 3.62 1mvtA1 LEU 22 HB2 -0.45 0.09 0.07 -0.04 1.64 1.30 1mvtA1 LEU 22 HB3 -1.52 -0.14 -0.13 -0.04 1.64 -0.19 1mvtA1 LEU 22 HG -0.38 -0.03 -0.01 -0.04 1.64 1.18 1mvtA1 LEU 22 HD13 -0.24 0.02 -0.02 -0.04 0.93 0.65 1mvtA1 LEU 22 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 1mvtA1 PRO 23 HA -0.29 0.12 0.24 -0.51 4.44 4.00 1mvtA1 PRO 23 HB2 -0.15 -0.02 -0.12 -0.04 2.28 1.95 1mvtA1 PRO 23 HB3 -0.09 0.20 -0.13 -0.04 2.02 1.96 1mvtA1 PRO 23 HG2 -0.38 -0.00 -0.38 -0.04 2.03 1.22 1mvtA1 PRO 23 HG3 -0.38 -0.05 -0.35 -0.04 2.03 1.20 1mvtA1 PRO 23 HD2 -2.76 0.10 -0.00 -0.04 3.68 0.98 1mvtA1 PRO 23 HD3 -0.93 0.28 -0.12 -0.04 3.65 2.84 1mvtA1 TRP 24 H -1.49 0.05 -0.32 -0.55 7.97 5.66 1mvtA1 TRP 24 HA -0.74 0.16 0.60 -0.75 4.62 3.89 1mvtA1 TRP 24 HB2 -0.53 0.13 0.01 -0.04 3.23 2.79 1mvtA1 TRP 24 HB3 -1.75 -0.06 -0.11 -0.04 3.23 1.27 1mvtA1 TRP 24 HD1 -0.33 0.28 -0.22 -0.04 7.22 6.91 1mvtA1 TRP 24 HE1 -0.28 -0.04 -0.07 -0.04 10.20 9.77 1mvtA1 TRP 24 HE3 -0.51 -0.02 -0.16 -0.04 7.59 6.86 1mvtA1 TRP 24 HZ2 -0.14 -0.00 -0.05 -0.04 7.44 7.21 1mvtA1 TRP 24 HZ3 -0.04 -0.06 -0.05 -0.04 7.13 6.94 1mvtA1 TRP 24 HH2 -0.09 0.31 -0.09 -0.04 7.19 7.29 1mvtA1 PRO 25 HA -0.01 0.12 0.49 -0.51 4.44 4.54 1mvtA1 PRO 25 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 1mvtA1 PRO 25 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 1mvtA1 PRO 25 HG2 0.10 0.05 0.02 -0.04 2.03 2.15 1mvtA1 PRO 25 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 1mvtA1 PRO 25 HD2 0.04 0.05 0.13 -0.04 3.68 3.86 1mvtA1 PRO 25 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 1mvtA1 PRO 26 HA -0.09 0.02 0.32 -0.51 4.44 4.18 1mvtA1 PRO 26 HB2 0.13 -0.04 -0.06 -0.04 2.28 2.27 1mvtA1 PRO 26 HB3 0.25 0.06 0.06 -0.04 2.02 2.35 1mvtA1 PRO 26 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 1mvtA1 PRO 26 HG3 0.07 0.08 0.09 -0.04 2.03 2.23 1mvtA1 PRO 26 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 1mvtA1 PRO 26 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 1mvtA1 LEU 27 H -0.55 0.20 0.09 -0.55 8.37 7.56 1mvtA1 LEU 27 HA -0.09 0.16 0.70 -0.75 4.35 4.37 1mvtA1 LEU 27 HB2 -0.41 -0.03 0.14 -0.04 1.64 1.30 1mvtA1 LEU 27 HB3 -0.24 -0.09 -0.02 -0.04 1.64 1.24 1mvtA1 LEU 27 HG -0.13 0.29 -0.16 -0.04 1.64 1.60 1mvtA1 LEU 27 HD13 -0.67 -0.01 -0.10 -0.04 0.93 0.10 1mvtA1 LEU 27 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 1mvtA1 ARG 28 H 0.00 0.28 0.09 -0.55 8.46 8.28 1mvtA1 ARG 28 HA 0.18 0.09 0.30 -0.75 4.34 4.16 1mvtA1 ARG 28 HB2 0.08 0.02 0.09 -0.04 1.90 2.05 1mvtA1 ARG 28 HB3 0.13 0.07 0.05 -0.04 1.80 2.00 1mvtA1 ARG 28 HG2 0.19 0.01 -0.09 -0.04 1.67 1.73 1mvtA1 ARG 28 HG3 0.07 0.04 0.01 -0.04 1.67 1.74 1mvtA1 ARG 28 HD2 0.07 -0.00 0.01 -0.04 3.22 3.26 1mvtA1 ARG 28 HD3 0.10 0.03 -0.01 -0.04 3.22 3.30 1mvtA1 ASN 29 H 0.09 0.12 -0.08 -0.55 8.53 8.12 1mvtA1 ASN 29 HA 0.14 0.14 0.41 -0.75 4.76 4.69 1mvtA1 ASN 29 HB2 0.22 0.01 -0.02 -0.04 2.88 3.04 1mvtA1 ASN 29 HB3 0.20 0.06 0.03 -0.04 2.79 3.05 1mvtA1 ASN 29 HD21 0.07 0.06 -0.01 -0.04 7.03 7.12 1mvtA1 ASN 29 HD22 0.09 -0.08 0.04 -0.04 7.74 7.75 1mvtA1 GLU 30 H -0.01 0.15 -0.38 -0.55 8.60 7.81 1mvtA1 GLU 30 HA 0.25 0.13 0.45 -0.75 4.29 4.36 1mvtA1 GLU 30 HB2 -0.47 -0.06 0.02 -0.04 2.09 1.54 1mvtA1 GLU 30 HB3 -0.28 0.10 0.07 -0.04 1.99 1.84 1mvtA1 GLU 30 HG2 -0.27 0.00 -0.05 -0.04 2.34 1.98 1mvtA1 GLU 30 HG3 -0.50 0.02 -0.07 -0.04 2.34 1.75 1mvtA1 PHE 31 H -0.05 0.48 0.00 -0.55 8.34 8.22 1mvtA1 PHE 31 HA 0.12 0.06 0.32 -0.75 4.62 4.36 1mvtA1 PHE 31 HB2 0.07 0.12 0.12 -0.04 3.15 3.42 1mvtA1 PHE 31 HB3 0.07 0.03 -0.09 -0.04 3.06 3.03 1mvtA1 PHE 31 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 1mvtA1 PHE 31 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1mvtA1 PHE 31 HZ -0.04 0.04 -0.01 -0.04 7.32 7.27 1mvtA1 ARG 32 H 0.24 0.47 -0.18 -0.55 8.46 8.44 1mvtA1 ARG 32 HA 0.11 0.05 0.59 -0.75 4.34 4.33 1mvtA1 ARG 32 HB2 0.08 -0.01 0.11 -0.04 1.90 2.04 1mvtA1 ARG 32 HB3 0.14 0.09 0.13 -0.04 1.80 2.12 1mvtA1 ARG 32 HG2 0.14 0.01 0.10 -0.04 1.67 1.88 1mvtA1 ARG 32 HG3 0.09 0.01 -0.08 -0.04 1.67 1.64 1mvtA1 ARG 32 HD2 0.06 0.01 -0.01 -0.04 3.22 3.24 1mvtA1 ARG 32 HD3 0.09 0.00 -0.05 -0.04 3.22 3.22 1mvtA1 TYR 33 H 0.27 0.28 -0.45 -0.55 8.29 7.84 1mvtA1 TYR 33 HA -0.10 0.05 0.41 -0.75 4.56 4.17 1mvtA1 TYR 33 HB2 -0.19 -0.02 0.08 -0.04 3.06 2.89 1mvtA1 TYR 33 HB3 0.03 0.06 0.18 -0.04 2.98 3.21 1mvtA1 TYR 33 HD2 -0.18 0.01 -0.07 -0.04 7.15 6.88 1mvtA1 TYR 33 HE2 -0.10 0.03 -0.08 -0.04 6.85 6.65 1mvtA1 PHE 34 H 0.30 0.53 -0.04 -0.55 8.34 8.58 1mvtA1 PHE 34 HA -0.34 0.03 0.51 -0.75 4.62 4.06 1mvtA1 PHE 34 HB2 0.08 -0.05 0.03 -0.04 3.15 3.17 1mvtA1 PHE 34 HB3 0.10 0.07 0.14 -0.04 3.06 3.33 1mvtA1 PHE 34 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.11 1mvtA1 PHE 34 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.25 1mvtA1 PHE 34 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.18 1mvtA1 GLN 35 H 0.04 0.54 -0.18 -0.55 8.47 8.33 1mvtA1 GLN 35 HA -0.39 0.06 0.34 -0.75 4.36 3.61 1mvtA1 GLN 35 HB2 -0.05 0.02 0.05 -0.04 2.15 2.13 1mvtA1 GLN 35 HB3 -0.10 0.00 -0.07 -0.04 2.02 1.81 1mvtA1 GLN 35 HG2 0.15 0.16 0.03 -0.04 2.40 2.70 1mvtA1 GLN 35 HG3 0.03 -0.07 -0.05 -0.04 2.39 2.27 1mvtA1 GLN 35 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.96 1mvtA1 GLN 35 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.54 1mvtA1 ARG 36 H -0.19 0.47 -0.10 -0.55 8.46 8.09 1mvtA1 ARG 36 HA -0.19 0.00 0.62 -0.75 4.34 4.01 1mvtA1 ARG 36 HB2 -0.10 -0.04 0.12 -0.04 1.90 1.84 1mvtA1 ARG 36 HB3 -0.15 0.16 0.21 -0.04 1.80 1.98 1mvtA1 ARG 36 HG2 -0.16 0.05 -0.29 -0.04 1.67 1.23 1mvtA1 ARG 36 HG3 -0.09 -0.05 0.01 -0.04 1.67 1.50 1mvtA1 ARG 36 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1mvtA1 ARG 36 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 1mvtA1 MET 37 H -0.58 0.46 -0.25 -0.55 8.47 7.56 1mvtA1 MET 37 HA -0.44 0.04 0.46 -0.75 4.52 3.83 1mvtA1 MET 37 HB2 -1.02 0.08 0.13 -0.04 2.15 1.30 1mvtA1 MET 37 HB3 -1.15 -0.04 -0.05 -0.04 2.03 0.75 1mvtA1 MET 37 HG2 -0.68 -0.05 0.02 -0.04 2.63 1.89 1mvtA1 MET 37 HG3 -1.36 -0.07 -0.02 -0.04 2.56 1.07 1mvtA1 MET 37 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.92 1mvtA1 THR 38 H -0.92 0.38 -0.24 -0.55 8.28 6.95 1mvtA1 THR 38 HA -1.83 0.07 0.37 -0.75 4.39 2.25 1mvtA1 THR 38 HB -0.64 -0.04 -0.04 -0.04 4.32 3.56 1mvtA1 THR 38 HG23 -1.18 -0.03 -0.07 -0.04 1.22 -0.11 1mvtA1 THR 39 H -0.39 0.30 -0.23 -0.55 8.28 7.41 1mvtA1 THR 39 HA -0.14 0.11 0.46 -0.75 4.39 4.07 1mvtA1 THR 39 HB -0.15 -0.09 0.07 -0.04 4.32 4.12 1mvtA1 THR 39 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 1mvtA1 THR 40 H -0.18 0.37 -0.09 -0.55 8.28 7.84 1mvtA1 THR 40 HA -0.05 -0.05 0.40 -0.75 4.39 3.95 1mvtA1 THR 40 HB -0.04 0.01 0.04 -0.04 4.32 4.29 1mvtA1 THR 40 HG23 -0.02 -0.05 -0.11 -0.04 1.22 1.00 1mvtA1 SER 41 H -0.00 0.29 0.25 -0.55 8.46 8.44 1mvtA1 SER 41 HA 0.04 0.04 0.63 -0.75 4.49 4.45 1mvtA1 SER 41 HB2 0.03 0.11 -0.13 -0.04 3.95 3.92 1mvtA1 SER 41 HB3 0.01 0.08 0.13 -0.04 3.93 4.12 1mvtA1 SER 42 H 0.02 0.17 0.05 -0.55 8.46 8.15 1mvtA1 SER 42 HA 0.01 0.32 1.01 -0.75 4.49 5.07 1mvtA1 SER 42 HB2 0.01 -0.01 0.20 -0.04 3.95 4.10 1mvtA1 SER 42 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1mvtA1 VAL 43 H 0.01 0.13 -0.38 -0.55 8.24 7.45 1mvtA1 VAL 43 HA 0.01 0.01 0.60 -0.75 4.13 3.99 1mvtA1 VAL 43 HB 0.01 0.05 -0.11 -0.04 2.12 2.03 1mvtA1 VAL 43 HG13 0.01 0.05 -0.02 -0.04 0.97 0.97 1mvtA1 VAL 43 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.84 1mvtA1 GLU 44 H 0.00 0.15 0.15 -0.55 8.60 8.35 1mvtA1 GLU 44 HA 0.00 0.08 0.69 -0.75 4.29 4.31 1mvtA1 GLU 44 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1mvtA1 GLU 44 HB3 0.00 0.02 0.10 -0.04 1.99 2.06 1mvtA1 GLU 44 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1mvtA1 GLU 44 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1mvtA1 GLY 45 H 0.00 0.15 0.17 -0.55 8.43 8.21 1mvtA1 GLY 45 HA2 0.00 -0.01 0.32 -0.51 4.01 3.80 1mvtA1 GLY 45 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1mvtA1 LYS 46 H 0.00 0.13 -0.34 -0.55 8.42 7.66 1mvtA1 LYS 46 HA 0.00 0.36 0.86 -0.75 4.32 4.79 1mvtA1 LYS 46 HB2 0.01 -0.13 -0.17 -0.04 1.87 1.53 1mvtA1 LYS 46 HB3 0.00 0.03 -0.23 -0.04 1.79 1.56 1mvtA1 LYS 46 HG2 -0.00 0.20 -0.33 -0.04 1.46 1.29 1mvtA1 LYS 46 HG3 0.00 -0.04 -0.42 -0.04 1.46 0.96 1mvtA1 LYS 46 HD2 0.01 -0.17 -0.20 -0.04 1.69 1.29 1mvtA1 LYS 46 HD3 0.00 0.12 -0.55 -0.04 1.68 1.22 1mvtA1 LYS 46 HE2 0.00 -0.10 -0.10 -0.04 2.99 2.74 1mvtA1 LYS 46 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 1mvtA1 GLN 47 H 0.01 0.60 0.36 -0.55 8.47 8.89 1mvtA1 GLN 47 HA 0.01 0.21 0.73 -0.75 4.36 4.55 1mvtA1 GLN 47 HB2 -0.00 -0.04 -0.07 -0.04 2.15 1.99 1mvtA1 GLN 47 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1mvtA1 GLN 47 HG2 -0.00 0.12 0.09 -0.04 2.40 2.57 1mvtA1 GLN 47 HG3 -0.00 -0.06 -0.30 -0.04 2.39 1.99 1mvtA1 GLN 47 HE21 -0.00 -0.10 -0.09 -0.04 6.97 6.74 1mvtA1 GLN 47 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1mvtA1 ASN 48 H 0.03 0.30 0.26 -0.55 8.53 8.58 1mvtA1 ASN 48 HA 0.08 0.07 0.72 -0.75 4.76 4.88 1mvtA1 ASN 48 HB2 0.09 0.09 0.14 -0.04 2.88 3.16 1mvtA1 ASN 48 HB3 0.32 0.03 -0.03 -0.04 2.79 3.08 1mvtA1 ASN 48 HD21 0.17 0.31 -0.23 -0.04 7.03 7.23 1mvtA1 ASN 48 HD22 0.03 0.55 -0.29 -0.04 7.74 8.00 1mvtA1 LEU 49 H 0.08 0.73 0.43 -0.55 8.37 9.07 1mvtA1 LEU 49 HA 0.07 0.17 0.94 -0.75 4.35 4.77 1mvtA1 LEU 49 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 1mvtA1 LEU 49 HB3 0.01 0.05 0.18 -0.04 1.64 1.84 1mvtA1 LEU 49 HG 0.03 -0.06 -0.26 -0.04 1.64 1.30 1mvtA1 LEU 49 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 1mvtA1 LEU 49 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.66 1mvtA1 VAL 50 H 0.11 0.71 0.37 -0.55 8.24 8.88 1mvtA1 VAL 50 HA 0.19 0.34 1.05 -0.75 4.13 4.95 1mvtA1 VAL 50 HB 0.16 -0.07 0.01 -0.04 2.12 2.18 1mvtA1 VAL 50 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 1mvtA1 VAL 50 HG23 0.14 -0.02 -0.02 -0.04 0.95 1.01 1mvtA1 ILE 51 H 0.14 0.79 0.49 -0.55 8.25 9.12 1mvtA1 ILE 51 HA 0.04 0.25 0.96 -0.75 4.18 4.69 1mvtA1 ILE 51 HB 0.05 -0.04 0.07 -0.04 1.89 1.93 1mvtA1 ILE 51 HG12 0.00 -0.00 -0.15 -0.04 1.49 1.29 1mvtA1 ILE 51 HG13 0.04 0.04 -0.36 -0.04 1.21 0.89 1mvtA1 ILE 51 HG23 -0.00 -0.04 -0.17 -0.04 0.93 0.68 1mvtA1 ILE 51 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.68 1mvtA1 MET 52 H 0.00 0.66 0.41 -0.55 8.47 9.00 1mvtA1 MET 52 HA 0.01 0.21 0.78 -0.75 4.52 4.75 1mvtA1 MET 52 HB2 0.06 -0.11 0.02 -0.04 2.15 2.08 1mvtA1 MET 52 HB3 0.11 0.06 -0.04 -0.04 2.03 2.11 1mvtA1 MET 52 HG2 0.08 0.10 -0.01 -0.04 2.63 2.77 1mvtA1 MET 52 HG3 0.17 -0.02 -0.17 -0.04 2.56 2.50 1mvtA1 MET 52 HE3 0.26 -0.00 -0.16 -0.04 2.10 2.16 1mvtA1 GLY 53 H -0.03 0.30 0.25 -0.55 8.43 8.41 1mvtA1 GLY 53 HA2 -0.03 0.35 0.76 -0.51 4.01 4.59 1mvtA1 GLY 53 HA3 -0.02 -0.16 0.48 -0.51 4.01 3.80 1mvtA1 LYS 54 H 0.00 0.22 0.29 -0.55 8.42 8.38 1mvtA1 LYS 54 HA -0.06 0.18 0.35 -0.75 4.32 4.04 1mvtA1 LYS 54 HB2 0.02 0.06 0.16 -0.04 1.87 2.07 1mvtA1 LYS 54 HB3 0.07 -0.08 0.21 -0.04 1.79 1.95 1mvtA1 LYS 54 HG2 0.37 0.02 -0.20 -0.04 1.46 1.61 1mvtA1 LYS 54 HG3 0.28 0.06 0.02 -0.04 1.46 1.78 1mvtA1 LYS 54 HD2 0.18 0.02 -0.02 -0.04 1.69 1.83 1mvtA1 LYS 54 HD3 0.13 -0.07 0.00 -0.04 1.68 1.70 1mvtA1 LYS 54 HE2 0.16 -0.03 -0.07 -0.04 2.99 3.01 1mvtA1 LYS 54 HE3 0.43 0.03 -0.10 -0.04 2.99 3.31 1mvtA1 LYS 55 H 0.06 0.02 -0.06 -0.55 8.42 7.89 1mvtA1 LYS 55 HA 0.15 0.15 0.40 -0.75 4.32 4.27 1mvtA1 LYS 55 HB2 0.07 -0.00 0.11 -0.04 1.87 2.01 1mvtA1 LYS 55 HB3 0.04 -0.11 0.08 -0.04 1.79 1.76 1mvtA1 LYS 55 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.36 1mvtA1 LYS 55 HG3 0.05 0.08 0.01 -0.04 1.46 1.56 1mvtA1 LYS 55 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 1mvtA1 LYS 55 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 1mvtA1 LYS 55 HE2 0.03 -0.10 0.04 -0.04 2.99 2.93 1mvtA1 LYS 55 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1mvtA1 THR 56 H 0.03 -0.00 -0.44 -0.55 8.28 7.32 1mvtA1 THR 56 HA -0.01 0.10 0.22 -0.75 4.39 3.95 1mvtA1 THR 56 HB 0.03 0.07 -0.10 -0.04 4.32 4.28 1mvtA1 THR 56 HG23 0.00 0.05 -0.23 -0.04 1.22 1.01 1mvtA1 TRP 57 H 0.13 0.35 -0.21 -0.55 7.97 7.70 1mvtA1 TRP 57 HA -0.13 0.08 0.37 -0.75 4.62 4.18 1mvtA1 TRP 57 HB2 -0.20 -0.02 -0.01 -0.04 3.23 2.96 1mvtA1 TRP 57 HB3 -0.41 0.04 0.12 -0.04 3.23 2.94 1mvtA1 TRP 57 HD1 -1.73 -0.04 -0.09 -0.04 7.22 5.32 1mvtA1 TRP 57 HE1 -0.22 0.00 -0.09 -0.04 10.20 9.85 1mvtA1 TRP 57 HE3 -0.09 -0.01 -0.07 -0.04 7.59 7.38 1mvtA1 TRP 57 HZ2 -0.09 0.31 -0.09 -0.04 7.44 7.53 1mvtA1 TRP 57 HZ3 -0.05 -0.06 -0.04 -0.04 7.13 6.94 1mvtA1 TRP 57 HH2 -0.10 0.05 -0.27 -0.04 7.19 6.84 1mvtA1 PHE 58 H 0.02 0.38 -0.21 -0.55 8.34 7.98 1mvtA1 PHE 58 HA -0.25 0.17 0.42 -0.75 4.62 4.21 1mvtA1 PHE 58 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 1mvtA1 PHE 58 HB3 -0.04 -0.02 0.09 -0.04 3.06 3.06 1mvtA1 PHE 58 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1mvtA1 PHE 58 HE2 0.16 -0.03 -0.02 -0.04 7.38 7.45 1mvtA1 PHE 58 HZ 0.18 -0.03 -0.00 -0.04 7.32 7.43 1mvtA1 SER 59 H -0.02 0.24 -0.57 -0.55 8.46 7.56 1mvtA1 SER 59 HA -0.04 0.20 0.62 -0.75 4.49 4.51 1mvtA1 SER 59 HB2 -0.08 -0.01 -0.07 -0.04 3.95 3.75 1mvtA1 SER 59 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.88 1mvtA1 ILE 60 H -0.18 0.32 -0.33 -0.55 8.25 7.51 1mvtA1 ILE 60 HA -0.19 0.04 0.59 -0.75 4.18 3.87 1mvtA1 ILE 60 HB -0.39 0.11 -0.02 -0.04 1.89 1.54 1mvtA1 ILE 60 HG12 -0.16 -0.05 -0.08 -0.04 1.49 1.16 1mvtA1 ILE 60 HG13 -0.14 0.07 -0.05 -0.04 1.21 1.05 1mvtA1 ILE 60 HG23 -0.21 0.00 -0.27 -0.04 0.93 0.41 1mvtA1 ILE 60 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.66 1mvtA1 PRO 61 HA -0.12 0.06 0.28 -0.51 4.44 4.15 1mvtA1 PRO 61 HB2 -0.12 -0.10 0.06 -0.04 2.28 2.07 1mvtA1 PRO 61 HB3 -0.10 0.03 0.10 -0.04 2.02 2.02 1mvtA1 PRO 61 HG2 -0.16 -0.00 0.09 -0.04 2.03 1.92 1mvtA1 PRO 61 HG3 -0.11 0.08 0.10 -0.04 2.03 2.05 1mvtA1 PRO 61 HD2 -0.21 0.06 0.17 -0.04 3.68 3.67 1mvtA1 PRO 61 HD3 -0.16 0.36 0.34 -0.04 3.65 4.15 1mvtA1 GLU 62 H -0.11 0.15 0.18 -0.55 8.60 8.28 1mvtA1 GLU 62 HA -0.18 0.16 0.34 -0.75 4.29 3.85 1mvtA1 GLU 62 HB2 -0.07 -0.02 0.16 -0.04 2.09 2.13 1mvtA1 GLU 62 HB3 -0.06 -0.01 -0.01 -0.04 1.99 1.86 1mvtA1 GLU 62 HG2 -0.05 0.04 0.06 -0.04 2.34 2.35 1mvtA1 GLU 62 HG3 -0.09 0.06 0.12 -0.04 2.34 2.39 1mvtA1 LYS 63 H -0.10 -0.04 -0.59 -0.55 8.42 7.14 1mvtA1 LYS 63 HA -0.06 0.11 0.33 -0.75 4.32 3.95 1mvtA1 LYS 63 HB2 -0.05 0.02 0.10 -0.04 1.87 1.90 1mvtA1 LYS 63 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 1mvtA1 LYS 63 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.33 1mvtA1 LYS 63 HG3 -0.08 -0.07 -0.03 -0.04 1.46 1.24 1mvtA1 LYS 63 HD2 -0.09 0.09 -0.23 -0.04 1.69 1.41 1mvtA1 LYS 63 HD3 -0.06 -0.00 -0.08 -0.04 1.68 1.50 1mvtA1 LYS 63 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.82 1mvtA1 LYS 63 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1mvtA1 ASN 64 H -0.14 0.87 -0.31 -0.55 8.53 8.41 1mvtA1 ASN 64 HA -0.09 0.16 0.75 -0.75 4.76 4.83 1mvtA1 ASN 64 HB2 -0.17 0.09 -0.06 -0.04 2.88 2.70 1mvtA1 ASN 64 HB3 -0.12 -0.04 0.09 -0.04 2.79 2.67 1mvtA1 ASN 64 HD21 -0.15 -0.06 -0.05 -0.04 7.03 6.72 1mvtA1 ASN 64 HD22 -0.11 0.04 -0.01 -0.04 7.74 7.62 1mvtA1 ARG 65 H -0.17 0.35 -0.23 -0.55 8.46 7.86 1mvtA1 ARG 65 HA -0.19 0.01 0.69 -0.75 4.34 4.10 1mvtA1 ARG 65 HB2 -0.44 0.01 0.02 -0.04 1.90 1.45 1mvtA1 ARG 65 HB3 -0.75 -0.02 -0.10 -0.04 1.80 0.90 1mvtA1 ARG 65 HG2 -1.35 -0.09 -0.07 -0.04 1.67 0.12 1mvtA1 ARG 65 HG3 -0.62 0.03 -0.31 -0.04 1.67 0.72 1mvtA1 ARG 65 HD2 -1.47 -0.05 -0.09 -0.04 3.22 1.57 1mvtA1 ARG 65 HD3 -2.47 0.01 -0.05 -0.04 3.22 0.67 1mvtA1 PRO 66 HA 0.17 -0.00 0.32 -0.51 4.44 4.41 1mvtA1 PRO 66 HB2 0.22 0.03 0.01 -0.04 2.28 2.50 1mvtA1 PRO 66 HB3 0.34 0.13 0.00 -0.04 2.02 2.45 1mvtA1 PRO 66 HG2 0.11 -0.04 -0.08 -0.04 2.03 1.97 1mvtA1 PRO 66 HG3 0.07 0.10 0.11 -0.04 2.03 2.27 1mvtA1 PRO 66 HD2 0.04 0.06 0.22 -0.04 3.68 3.97 1mvtA1 PRO 66 HD3 0.08 0.03 0.23 -0.04 3.65 3.96 1mvtA1 LEU 67 H 0.20 0.07 0.07 -0.55 8.37 8.18 1mvtA1 LEU 67 HA 0.03 0.12 0.53 -0.75 4.35 4.28 1mvtA1 LEU 67 HB2 0.14 -0.05 0.09 -0.04 1.64 1.78 1mvtA1 LEU 67 HB3 0.05 0.07 -0.05 -0.04 1.64 1.68 1mvtA1 LEU 67 HG 0.12 -0.06 0.02 -0.04 1.64 1.68 1mvtA1 LEU 67 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.03 1mvtA1 LEU 67 HD23 0.07 0.05 -0.01 -0.04 0.89 0.96 1mvtA1 LYS 68 H 0.02 0.18 0.19 -0.55 8.42 8.26 1mvtA1 LYS 68 HA 0.05 -0.01 0.22 -0.75 4.32 3.83 1mvtA1 LYS 68 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 1mvtA1 LYS 68 HB3 0.01 -0.02 -0.09 -0.04 1.79 1.64 1mvtA1 LYS 68 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1mvtA1 LYS 68 HG3 0.01 0.17 0.05 -0.04 1.46 1.65 1mvtA1 LYS 68 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1mvtA1 LYS 68 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1mvtA1 LYS 68 HE2 -0.02 0.08 0.04 -0.04 2.99 3.06 1mvtA1 LYS 68 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.90 1mvtA1 GLY 69 H 0.03 0.10 0.17 -0.55 8.43 8.18 1mvtA1 GLY 69 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1mvtA1 GLY 69 HA3 -0.01 0.05 0.52 -0.51 4.01 4.06 1mvtA1 ARG 70 H 0.05 0.29 -0.11 -0.55 8.46 8.14 1mvtA1 ARG 70 HA 0.02 0.16 0.75 -0.75 4.34 4.51 1mvtA1 ARG 70 HB2 0.05 0.03 -0.18 -0.04 1.90 1.76 1mvtA1 ARG 70 HB3 0.06 -0.00 -0.10 -0.04 1.80 1.71 1mvtA1 ARG 70 HG2 -0.03 0.10 -0.09 -0.04 1.67 1.62 1mvtA1 ARG 70 HG3 -0.04 0.12 -0.37 -0.04 1.67 1.35 1mvtA1 ARG 70 HD2 -0.08 -0.11 -0.21 -0.04 3.22 2.78 1mvtA1 ARG 70 HD3 -0.21 -0.05 -0.48 -0.04 3.22 2.44 1mvtA1 ILE 71 H 0.04 0.62 0.21 -0.55 8.25 8.57 1mvtA1 ILE 71 HA -0.12 0.05 0.62 -0.75 4.18 3.97 1mvtA1 ILE 71 HB 0.03 0.00 0.09 -0.04 1.89 1.97 1mvtA1 ILE 71 HG12 -0.09 -0.02 -0.10 -0.04 1.49 1.24 1mvtA1 ILE 71 HG13 -0.02 0.00 -0.16 -0.04 1.21 0.99 1mvtA1 ILE 71 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 1mvtA1 ILE 71 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.65 1mvtA1 ASN 72 H 0.91 0.17 0.21 -0.55 8.53 9.27 1mvtA1 ASN 72 HA 0.16 0.26 0.88 -0.75 4.76 5.29 1mvtA1 ASN 72 HB2 0.11 -0.03 0.27 -0.04 2.88 3.19 1mvtA1 ASN 72 HB3 0.07 -0.02 0.05 -0.04 2.79 2.85 1mvtA1 ASN 72 HD21 0.20 0.29 0.03 -0.04 7.03 7.51 1mvtA1 ASN 72 HD22 0.30 0.12 -0.05 -0.04 7.74 8.08 1mvtA1 LEU 73 H 0.06 0.77 0.37 -0.55 8.37 9.02 1mvtA1 LEU 73 HA 0.02 0.17 0.91 -0.75 4.35 4.69 1mvtA1 LEU 73 HB2 0.13 0.03 -0.14 -0.04 1.64 1.61 1mvtA1 LEU 73 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 1mvtA1 LEU 73 HG 0.05 -0.02 -0.32 -0.04 1.64 1.31 1mvtA1 LEU 73 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.67 1mvtA1 LEU 73 HD23 -0.02 -0.04 -0.41 -0.04 0.89 0.38 1mvtA1 VAL 74 H -0.17 0.81 0.35 -0.55 8.24 8.69 1mvtA1 VAL 74 HA -0.19 0.32 0.91 -0.75 4.13 4.42 1mvtA1 VAL 74 HB -0.39 0.03 0.15 -0.04 2.12 1.86 1mvtA1 VAL 74 HG13 -0.23 -0.01 -0.16 -0.04 0.97 0.53 1mvtA1 VAL 74 HG23 -1.03 0.01 -0.08 -0.04 0.95 -0.19 1mvtA1 LEU 75 H -0.08 0.60 0.31 -0.55 8.37 8.66 1mvtA1 LEU 75 HA -0.03 0.31 0.67 -0.75 4.35 4.54 1mvtA1 LEU 75 HB2 -0.03 0.10 -0.08 -0.04 1.64 1.58 1mvtA1 LEU 75 HB3 -0.03 -0.18 0.01 -0.04 1.64 1.40 1mvtA1 LEU 75 HG -0.01 -0.07 -0.27 -0.04 1.64 1.25 1mvtA1 LEU 75 HD13 -0.02 0.06 -0.33 -0.04 0.93 0.60 1mvtA1 LEU 75 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 1mvtA1 SER 76 H -0.02 0.76 0.23 -0.55 8.46 8.88 1mvtA1 SER 76 HA -0.01 -0.03 0.49 -0.75 4.49 4.19 1mvtA1 SER 76 HB2 -0.03 0.10 -0.00 -0.04 3.95 3.98 1mvtA1 SER 76 HB3 -0.02 0.10 -0.05 -0.04 3.93 3.91 1mvtA1 ARG 77 H 0.01 0.08 0.20 -0.55 8.46 8.19 1mvtA1 ARG 77 HA 0.00 0.20 0.71 -0.75 4.34 4.50 1mvtA1 ARG 77 HB2 0.01 -0.10 0.13 -0.04 1.90 1.90 1mvtA1 ARG 77 HB3 0.01 0.07 -0.02 -0.04 1.80 1.82 1mvtA1 ARG 77 HG2 0.01 0.03 0.08 -0.04 1.67 1.75 1mvtA1 ARG 77 HG3 0.01 0.13 0.09 -0.04 1.67 1.85 1mvtA1 ARG 77 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1mvtA1 ARG 77 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1mvtA1 GLU 78 H 0.01 -0.16 0.05 -0.55 8.60 7.96 1mvtA1 GLU 78 HA 0.01 0.25 0.75 -0.75 4.29 4.55 1mvtA1 GLU 78 HB2 0.03 -0.08 0.08 -0.04 2.09 2.08 1mvtA1 GLU 78 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 1mvtA1 GLU 78 HG2 0.02 0.11 -0.06 -0.04 2.34 2.36 1mvtA1 GLU 78 HG3 0.02 -0.12 -0.03 -0.04 2.34 2.18 1mvtA1 LEU 79 H 0.01 -0.07 -0.10 -0.55 8.37 7.66 1mvtA1 LEU 79 HA 0.03 0.09 0.53 -0.75 4.35 4.25 1mvtA1 LEU 79 HB2 -0.01 0.02 -0.06 -0.04 1.64 1.55 1mvtA1 LEU 79 HB3 0.01 0.12 0.04 -0.04 1.64 1.77 1mvtA1 LEU 79 HG 0.05 -0.17 0.01 -0.04 1.64 1.49 1mvtA1 LEU 79 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.89 1mvtA1 LEU 79 HD23 0.14 0.02 -0.03 -0.04 0.89 0.98 1mvtA1 LYS 80 H 0.01 0.09 0.15 -0.55 8.42 8.12 1mvtA1 LYS 80 HA 0.00 0.17 0.50 -0.75 4.32 4.23 1mvtA1 LYS 80 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1mvtA1 LYS 80 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1mvtA1 LYS 80 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1mvtA1 LYS 80 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1mvtA1 LYS 80 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 1mvtA1 LYS 80 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1mvtA1 LYS 80 HE2 0.01 0.09 -0.09 -0.04 2.99 2.96 1mvtA1 LYS 80 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1mvtA1 GLU 81 H -0.01 0.16 -0.02 -0.55 8.60 8.18 1mvtA1 GLU 81 HA -0.02 0.14 0.43 -0.75 4.29 4.08 1mvtA1 GLU 81 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1mvtA1 GLU 81 HB3 -0.01 0.02 -0.29 -0.04 1.99 1.67 1mvtA1 GLU 81 HG2 -0.02 0.08 -0.68 -0.04 2.34 1.69 1mvtA1 GLU 81 HG3 -0.02 0.04 -0.15 -0.04 2.34 2.17 1mvtA1 PRO 82 HA -0.16 0.04 0.31 -0.51 4.44 4.12 1mvtA1 PRO 82 HB2 -0.19 0.21 -0.26 -0.04 2.28 2.00 1mvtA1 PRO 82 HB3 -0.15 -0.08 -0.34 -0.04 2.02 1.41 1mvtA1 PRO 82 HG2 -0.11 0.09 -0.04 -0.04 2.03 1.93 1mvtA1 PRO 82 HG3 -0.10 0.03 -0.04 -0.04 2.03 1.88 1mvtA1 PRO 82 HD2 -0.05 0.10 0.12 -0.04 3.68 3.80 1mvtA1 PRO 82 HD3 -0.05 0.12 0.10 -0.04 3.65 3.78 1mvtA1 PRO 83 HA 0.06 -0.00 0.41 -0.51 4.44 4.40 1mvtA1 PRO 83 HB2 0.05 0.14 -0.05 -0.04 2.28 2.39 1mvtA1 PRO 83 HB3 0.19 -0.01 0.09 -0.04 2.02 2.25 1mvtA1 PRO 83 HG2 -0.99 0.03 0.02 -0.04 2.03 1.05 1mvtA1 PRO 83 HG3 -0.26 -0.03 0.06 -0.04 2.03 1.75 1mvtA1 PRO 83 HD2 -0.44 0.09 0.10 -0.04 3.68 3.39 1mvtA1 PRO 83 HD3 -0.22 0.10 0.13 -0.04 3.65 3.62 1mvtA1 GLN 84 H 0.13 0.04 0.14 -0.55 8.47 8.23 1mvtA1 GLN 84 HA 0.02 0.02 0.43 -0.75 4.36 4.09 1mvtA1 GLN 84 HB2 0.05 0.02 0.13 -0.04 2.15 2.31 1mvtA1 GLN 84 HB3 0.12 -0.05 0.18 -0.04 2.02 2.23 1mvtA1 GLN 84 HG2 0.08 0.04 -0.05 -0.04 2.40 2.42 1mvtA1 GLN 84 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 1mvtA1 GLN 84 HE21 0.02 -0.03 0.00 -0.04 6.97 6.93 1mvtA1 GLN 84 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1mvtA1 GLY 85 H -0.01 0.16 0.12 -0.55 8.43 8.16 1mvtA1 GLY 85 HA2 0.04 -0.00 0.31 -0.51 4.01 3.85 1mvtA1 GLY 85 HA3 0.28 0.16 0.51 -0.51 4.01 4.44 1mvtA1 ALA 86 H -0.18 0.50 -0.38 -0.55 8.40 7.79 1mvtA1 ALA 86 HA -0.53 0.01 0.53 -0.75 4.34 3.60 1mvtA1 ALA 86 HB3 -0.85 0.01 -0.01 -0.04 1.41 0.52 1mvtA1 HIS 87 H -0.29 0.44 0.37 -0.55 8.41 8.39 1mvtA1 HIS 87 HA -0.33 0.10 0.75 -0.75 4.63 4.39 1mvtA1 HIS 87 HB2 0.17 0.21 0.19 -0.04 3.26 3.79 1mvtA1 HIS 87 HB3 -0.31 -0.04 0.01 -0.04 3.20 2.82 1mvtA1 HIS 87 HD2 -0.15 -0.01 0.03 -0.04 6.97 6.80 1mvtA1 HIS 87 HE1 0.06 0.11 0.11 -0.04 7.75 7.98 1mvtA1 PHE 88 H 0.01 0.34 0.36 -0.55 8.34 8.50 1mvtA1 PHE 88 HA -0.05 0.16 0.74 -0.75 4.62 4.72 1mvtA1 PHE 88 HB2 -0.03 -0.06 -0.04 -0.04 3.15 2.98 1mvtA1 PHE 88 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.01 1mvtA1 PHE 88 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 1mvtA1 PHE 88 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.23 1mvtA1 PHE 88 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.16 1mvtA1 LEU 89 H 0.08 0.35 0.21 -0.55 8.37 8.46 1mvtA1 LEU 89 HA -0.07 0.28 0.96 -0.75 4.35 4.76 1mvtA1 LEU 89 HB2 -0.09 -0.05 -0.17 -0.04 1.64 1.29 1mvtA1 LEU 89 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.55 1mvtA1 LEU 89 HG -0.03 0.05 -0.37 -0.04 1.64 1.25 1mvtA1 LEU 89 HD13 -0.10 0.00 -0.18 -0.04 0.93 0.62 1mvtA1 LEU 89 HD23 -0.03 0.01 -0.43 -0.04 0.89 0.40 1mvtA1 SER 90 H -0.03 0.67 0.45 -0.55 8.46 9.01 1mvtA1 SER 90 HA 0.01 0.23 0.91 -0.75 4.49 4.88 1mvtA1 SER 90 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.79 1mvtA1 SER 90 HB3 -0.01 -0.14 -0.02 -0.04 3.93 3.72 1mvtA1 ARG 91 H -0.00 0.16 0.13 -0.55 8.46 8.20 1mvtA1 ARG 91 HA -0.00 0.24 0.53 -0.75 4.34 4.36 1mvtA1 ARG 91 HB2 0.00 0.14 0.11 -0.04 1.90 2.11 1mvtA1 ARG 91 HB3 0.00 0.01 0.12 -0.04 1.80 1.88 1mvtA1 ARG 91 HG2 0.01 -0.04 -0.15 -0.04 1.67 1.44 1mvtA1 ARG 91 HG3 0.01 -0.07 0.04 -0.04 1.67 1.60 1mvtA1 ARG 91 HD2 0.01 0.05 0.08 -0.04 3.22 3.31 1mvtA1 ARG 91 HD3 0.00 0.04 0.02 -0.04 3.22 3.25 1mvtA1 SER 92 H -0.00 0.17 -0.03 -0.55 8.46 8.06 1mvtA1 SER 92 HA 0.00 0.18 0.52 -0.75 4.49 4.44 1mvtA1 SER 92 HB2 0.02 -0.05 0.11 -0.04 3.95 3.98 1mvtA1 SER 92 HB3 0.01 0.21 -0.07 -0.04 3.93 4.03 1mvtA1 LEU 93 H 0.01 0.23 0.10 -0.55 8.37 8.16 1mvtA1 LEU 93 HA -0.02 0.12 0.38 -0.75 4.35 4.07 1mvtA1 LEU 93 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.64 1mvtA1 LEU 93 HB3 0.00 0.07 -0.02 -0.04 1.64 1.65 1mvtA1 LEU 93 HG -0.04 -0.01 -0.05 -0.04 1.64 1.49 1mvtA1 LEU 93 HD13 -0.22 0.04 -0.19 -0.04 0.93 0.52 1mvtA1 LEU 93 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 1mvtA1 ASP 94 H 0.04 0.07 -0.11 -0.55 8.40 7.85 1mvtA1 ASP 94 HA 0.09 0.16 0.40 -0.75 4.63 4.52 1mvtA1 ASP 94 HB2 0.04 -0.12 0.05 -0.04 2.71 2.64 1mvtA1 ASP 94 HB3 0.04 0.09 -0.08 -0.04 2.70 2.70 1mvtA1 ASP 95 H 0.01 0.00 -0.25 -0.55 8.40 7.61 1mvtA1 ASP 95 HA 0.00 0.13 0.38 -0.75 4.63 4.38 1mvtA1 ASP 95 HB2 -0.00 -0.12 0.00 -0.04 2.71 2.55 1mvtA1 ASP 95 HB3 -0.00 0.10 -0.04 -0.04 2.70 2.71 1mvtA1 ALA 96 H -0.01 0.31 -0.33 -0.55 8.40 7.82 1mvtA1 ALA 96 HA -0.05 0.05 0.38 -0.75 4.34 3.97 1mvtA1 ALA 96 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1mvtA1 LEU 97 H -0.03 0.60 -0.04 -0.55 8.37 8.34 1mvtA1 LEU 97 HA -0.04 0.09 0.41 -0.75 4.35 4.05 1mvtA1 LEU 97 HB2 0.01 0.03 0.16 -0.04 1.64 1.79 1mvtA1 LEU 97 HB3 0.01 0.04 0.02 -0.04 1.64 1.66 1mvtA1 LEU 97 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 1mvtA1 LEU 97 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.56 1mvtA1 LEU 97 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1mvtA1 LYS 98 H -0.00 0.61 -0.13 -0.55 8.42 8.34 1mvtA1 LYS 98 HA -0.01 0.01 0.21 -0.75 4.32 3.77 1mvtA1 LYS 98 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.96 1mvtA1 LYS 98 HB3 -0.01 -0.02 -0.19 -0.04 1.79 1.53 1mvtA1 LYS 98 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 1mvtA1 LYS 98 HG3 0.01 0.04 -0.03 -0.04 1.46 1.43 1mvtA1 LYS 98 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 1mvtA1 LYS 98 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1mvtA1 LYS 98 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 1mvtA1 LYS 98 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1mvtA1 LEU 99 H -0.05 0.47 -0.46 -0.55 8.37 7.78 1mvtA1 LEU 99 HA -0.07 -0.11 0.43 -0.75 4.35 3.84 1mvtA1 LEU 99 HB2 -0.07 -0.08 0.13 -0.04 1.64 1.57 1mvtA1 LEU 99 HB3 -0.12 0.28 0.23 -0.04 1.64 1.99 1mvtA1 LEU 99 HG -0.36 0.05 -0.12 -0.04 1.64 1.17 1mvtA1 LEU 99 HD13 -0.09 -0.03 0.07 -0.04 0.93 0.83 1mvtA1 LEU 99 HD23 -0.26 -0.03 -0.06 -0.04 0.89 0.50 1mvtA1 THR 100 H -0.08 0.47 -0.48 -0.55 8.28 7.64 1mvtA1 THR 100 HA -0.11 -0.04 0.27 -0.75 4.39 3.75 1mvtA1 THR 100 HB -0.05 0.70 0.29 -0.04 4.32 5.22 1mvtA1 THR 100 HG23 -0.04 -0.01 0.10 -0.04 1.22 1.23 1mvtA1 GLU 101 H -0.06 0.25 -0.01 -0.55 8.60 8.23 1mvtA1 GLU 101 HA -0.03 0.02 0.35 -0.75 4.29 3.88 1mvtA1 GLU 101 HB2 -0.02 -0.02 -0.15 -0.04 2.09 1.86 1mvtA1 GLU 101 HB3 -0.02 -0.12 0.10 -0.04 1.99 1.91 1mvtA1 GLU 101 HG2 -0.03 0.46 -0.74 -0.04 2.34 1.99 1mvtA1 GLU 101 HG3 -0.02 -0.10 -0.15 -0.04 2.34 2.03 1mvtA1 GLN 102 H -0.04 0.22 0.09 -0.55 8.47 8.19 1mvtA1 GLN 102 HA -0.01 0.05 0.48 -0.75 4.36 4.12 1mvtA1 GLN 102 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.22 1mvtA1 GLN 102 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.08 1mvtA1 GLN 102 HG2 -0.04 0.01 0.18 -0.04 2.40 2.51 1mvtA1 GLN 102 HG3 -0.03 0.00 0.13 -0.04 2.39 2.44 1mvtA1 GLN 102 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.82 1mvtA1 GLN 102 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1mvtA1 PRO 103 HA 0.00 0.05 0.40 -0.51 4.44 4.38 1mvtA1 PRO 103 HB2 0.02 -0.06 0.20 -0.04 2.28 2.40 1mvtA1 PRO 103 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1mvtA1 PRO 103 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1mvtA1 PRO 103 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1mvtA1 PRO 103 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 1mvtA1 PRO 103 HD3 -0.00 0.11 0.23 -0.04 3.65 3.94 1mvtA1 GLU 104 H 0.03 0.11 0.04 -0.55 8.60 8.23 1mvtA1 GLU 104 HA 0.01 0.12 0.79 -0.75 4.29 4.45 1mvtA1 GLU 104 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 1mvtA1 GLU 104 HB3 0.06 -0.03 0.09 -0.04 1.99 2.06 1mvtA1 GLU 104 HG2 0.11 0.05 -0.09 -0.04 2.34 2.37 1mvtA1 GLU 104 HG3 0.23 0.02 -0.05 -0.04 2.34 2.49 1mvtA1 LEU 105 H -0.02 0.04 0.10 -0.55 8.37 7.94 1mvtA1 LEU 105 HA -0.07 -0.01 0.28 -0.75 4.35 3.79 1mvtA1 LEU 105 HB2 -0.14 0.17 0.26 -0.04 1.64 1.90 1mvtA1 LEU 105 HB3 -0.15 -0.04 0.04 -0.04 1.64 1.44 1mvtA1 LEU 105 HG -0.26 0.35 -0.15 -0.04 1.64 1.54 1mvtA1 LEU 105 HD13 -0.75 -0.01 -0.14 -0.04 0.93 -0.01 1mvtA1 LEU 105 HD23 -0.19 -0.04 -0.17 -0.04 0.89 0.45 1mvtA1 ALA 106 H -0.03 0.47 -0.05 -0.55 8.40 8.24 1mvtA1 ALA 106 HA -0.03 0.31 0.67 -0.75 4.34 4.54 1mvtA1 ALA 106 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1mvtA1 ASN 107 H -0.02 0.05 0.02 -0.55 8.53 8.04 1mvtA1 ASN 107 HA -0.01 0.15 0.52 -0.75 4.76 4.66 1mvtA1 ASN 107 HB2 -0.01 0.00 0.09 -0.04 2.88 2.92 1mvtA1 ASN 107 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1mvtA1 ASN 107 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 1mvtA1 ASN 107 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 1mvtA1 LYS 108 H -0.02 -0.07 -0.52 -0.55 8.42 7.25 1mvtA1 LYS 108 HA -0.01 0.38 1.03 -0.75 4.32 4.97 1mvtA1 LYS 108 HB2 -0.01 0.07 0.07 -0.04 1.87 1.97 1mvtA1 LYS 108 HB3 -0.01 -0.13 -0.16 -0.04 1.79 1.46 1mvtA1 LYS 108 HG2 -0.02 -0.15 -0.05 -0.04 1.46 1.20 1mvtA1 LYS 108 HG3 -0.02 0.07 -0.19 -0.04 1.46 1.28 1mvtA1 LYS 108 HD2 0.03 -0.00 -0.11 -0.04 1.69 1.57 1mvtA1 LYS 108 HD3 0.00 0.04 -0.07 -0.04 1.68 1.62 1mvtA1 LYS 108 HE2 0.01 0.08 -0.05 -0.04 2.99 2.99 1mvtA1 LYS 108 HE3 0.01 -0.17 0.03 -0.04 2.99 2.82 1mvtA1 VAL 109 H -0.02 0.31 -0.09 -0.55 8.24 7.89 1mvtA1 VAL 109 HA -0.01 0.23 1.09 -0.75 4.13 4.69 1mvtA1 VAL 109 HB -0.03 0.16 0.10 -0.04 2.12 2.31 1mvtA1 VAL 109 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1mvtA1 VAL 109 HG23 -0.05 -0.06 -0.07 -0.04 0.95 0.73 1mvtA1 ASP 110 H 0.01 0.50 0.19 -0.55 8.40 8.55 1mvtA1 ASP 110 HA 0.01 0.07 0.47 -0.75 4.63 4.42 1mvtA1 ASP 110 HB2 0.02 -0.04 -0.09 -0.04 2.71 2.55 1mvtA1 ASP 110 HB3 0.03 0.03 -0.04 -0.04 2.70 2.68 1mvtA1 MET 111 H 0.05 0.07 0.13 -0.55 8.47 8.18 1mvtA1 MET 111 HA -0.07 0.08 0.91 -0.75 4.52 4.69 1mvtA1 MET 111 HB2 0.14 0.05 0.05 -0.04 2.15 2.35 1mvtA1 MET 111 HB3 -0.38 0.06 0.06 -0.04 2.03 1.73 1mvtA1 MET 111 HG2 -0.05 -0.08 0.05 -0.04 2.63 2.50 1mvtA1 MET 111 HG3 0.04 -0.10 0.00 -0.04 2.56 2.46 1mvtA1 MET 111 HE3 0.24 -0.02 0.05 -0.04 2.10 2.33 1mvtA1 VAL 112 H -0.22 0.67 0.48 -0.55 8.24 8.62 1mvtA1 VAL 112 HA 0.00 0.20 1.13 -0.75 4.13 4.71 1mvtA1 VAL 112 HB -0.10 -0.02 0.24 -0.04 2.12 2.20 1mvtA1 VAL 112 HG13 -0.02 -0.04 -0.13 -0.04 0.97 0.74 1mvtA1 VAL 112 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.83 1mvtA1 TRP 113 H 0.21 0.92 0.44 -0.55 7.97 8.99 1mvtA1 TRP 113 HA 0.03 0.23 0.91 -0.75 4.62 5.04 1mvtA1 TRP 113 HB2 -0.03 0.09 0.14 -0.04 3.23 3.39 1mvtA1 TRP 113 HB3 -0.01 -0.07 -0.09 -0.04 3.23 3.01 1mvtA1 TRP 113 HD1 -0.08 0.06 -0.18 -0.04 7.22 6.98 1mvtA1 TRP 113 HE1 -0.12 0.04 -0.07 -0.04 10.20 10.01 1mvtA1 TRP 113 HE3 -0.02 -0.05 -0.28 -0.04 7.59 7.20 1mvtA1 TRP 113 HZ2 -0.31 0.03 -0.07 -0.04 7.44 7.04 1mvtA1 TRP 113 HZ3 -0.39 -0.01 -0.21 -0.04 7.13 6.47 1mvtA1 TRP 113 HH2 -1.66 -0.05 -0.10 -0.04 7.19 5.33 1mvtA1 ILE 114 H 0.27 0.72 0.44 -0.55 8.25 9.13 1mvtA1 ILE 114 HA 0.15 0.16 0.87 -0.75 4.18 4.60 1mvtA1 ILE 114 HB 0.23 0.04 0.21 -0.04 1.89 2.33 1mvtA1 ILE 114 HG12 0.05 -0.10 -0.07 -0.04 1.49 1.34 1mvtA1 ILE 114 HG13 0.07 0.02 -0.17 -0.04 1.21 1.10 1mvtA1 ILE 114 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 1mvtA1 ILE 114 HD13 0.02 0.03 -0.13 -0.04 0.88 0.75 1mvtA1 VAL 115 H 0.16 0.68 0.42 -0.55 8.24 8.95 1mvtA1 VAL 115 HA 0.36 0.29 0.81 -0.75 4.13 4.84 1mvtA1 VAL 115 HB 0.35 -0.00 0.17 -0.04 2.12 2.60 1mvtA1 VAL 115 HG13 0.34 0.04 -0.22 -0.04 0.97 1.09 1mvtA1 VAL 115 HG23 0.21 0.01 -0.04 -0.04 0.95 1.10 1mvtA1 GLY 116 H -0.20 0.09 -0.02 -0.55 8.43 7.74 1mvtA1 GLY 116 HA2 -1.27 0.05 0.38 -0.51 4.01 2.65 1mvtA1 GLY 116 HA3 -0.18 0.23 0.70 -0.51 4.01 4.25 1mvtA1 GLY 117 H -0.13 -0.11 0.17 -0.55 8.43 7.82 1mvtA1 GLY 117 HA2 -0.18 0.26 0.32 -0.51 4.01 3.90 1mvtA1 GLY 117 HA3 -0.05 0.04 0.37 -0.51 4.01 3.85 1mvtA1 SER 118 H 0.09 0.18 0.15 -0.55 8.46 8.34 1mvtA1 SER 118 HA 0.34 0.17 0.44 -0.75 4.49 4.68 1mvtA1 SER 118 HB2 0.10 0.00 -0.12 -0.04 3.95 3.89 1mvtA1 SER 118 HB3 0.17 0.38 0.22 -0.04 3.93 4.66 1mvtA1 SER 119 H 0.04 0.04 -0.11 -0.55 8.46 7.88 1mvtA1 SER 119 HA 0.05 0.17 0.60 -0.75 4.49 4.55 1mvtA1 SER 119 HB2 0.03 0.11 0.11 -0.04 3.95 4.15 1mvtA1 SER 119 HB3 0.03 -0.01 0.12 -0.04 3.93 4.04 1mvtA1 VAL 120 H -0.04 0.07 -0.30 -0.55 8.24 7.42 1mvtA1 VAL 120 HA 0.00 0.07 0.45 -0.75 4.13 3.90 1mvtA1 VAL 120 HB -0.18 0.06 -0.28 -0.04 2.12 1.68 1mvtA1 VAL 120 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1mvtA1 VAL 120 HG23 -0.04 -0.04 0.01 -0.04 0.95 0.83 1mvtA1 TYR 121 H 0.03 0.39 -0.18 -0.55 8.29 7.98 1mvtA1 TYR 121 HA 0.10 0.06 0.34 -0.75 4.56 4.31 1mvtA1 TYR 121 HB2 0.09 0.08 0.14 -0.04 3.06 3.33 1mvtA1 TYR 121 HB3 0.06 0.05 -0.03 -0.04 2.98 3.01 1mvtA1 TYR 121 HD2 0.26 -0.04 -0.16 -0.04 7.15 7.18 1mvtA1 TYR 121 HE2 0.20 0.10 -0.13 -0.04 6.85 6.98 1mvtA1 LYS 122 H 0.11 0.38 -0.20 -0.55 8.42 8.15 1mvtA1 LYS 122 HA 0.00 0.09 0.22 -0.75 4.32 3.88 1mvtA1 LYS 122 HB2 0.03 0.03 -0.06 -0.04 1.87 1.84 1mvtA1 LYS 122 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 1mvtA1 LYS 122 HG2 0.05 -0.09 0.16 -0.04 1.46 1.54 1mvtA1 LYS 122 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1mvtA1 LYS 122 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1mvtA1 LYS 122 HD3 0.00 0.02 0.05 -0.04 1.68 1.72 1mvtA1 LYS 122 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 1mvtA1 LYS 122 HE3 0.06 -0.21 -0.50 -0.04 2.99 2.31 1mvtA1 GLU 123 H 0.05 0.41 -0.12 -0.55 8.60 8.39 1mvtA1 GLU 123 HA 0.05 0.01 0.27 -0.75 4.29 3.87 1mvtA1 GLU 123 HB2 0.04 0.16 0.23 -0.04 2.09 2.48 1mvtA1 GLU 123 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 1mvtA1 GLU 123 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 1mvtA1 GLU 123 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 1mvtA1 ALA 124 H 0.08 0.52 -0.30 -0.55 8.40 8.15 1mvtA1 ALA 124 HA 0.02 0.03 0.41 -0.75 4.34 4.05 1mvtA1 ALA 124 HB3 0.07 0.00 -0.04 -0.04 1.41 1.40 1mvtA1 MET 125 H 0.09 0.50 -0.17 -0.55 8.47 8.34 1mvtA1 MET 125 HA 0.17 0.02 0.30 -0.75 4.52 4.25 1mvtA1 MET 125 HB2 0.04 0.29 0.14 -0.04 2.15 2.58 1mvtA1 MET 125 HB3 0.02 -0.00 0.04 -0.04 2.03 2.05 1mvtA1 MET 125 HG2 0.14 -0.02 0.03 -0.04 2.63 2.73 1mvtA1 MET 125 HG3 -0.07 -0.04 -0.03 -0.04 2.56 2.37 1mvtA1 MET 125 HE3 -0.44 -0.03 -0.24 -0.04 2.10 1.34 1mvtA1 ASN 126 H 0.10 0.21 -1.06 -0.55 8.53 7.24 1mvtA1 ASN 126 HA 0.06 0.02 0.45 -0.75 4.76 4.53 1mvtA1 ASN 126 HB2 0.04 -0.02 -0.06 -0.04 2.88 2.80 1mvtA1 ASN 126 HB3 0.05 0.15 -0.12 -0.04 2.79 2.83 1mvtA1 ASN 126 HD21 0.03 -0.12 -0.08 -0.04 7.03 6.83 1mvtA1 ASN 126 HD22 0.04 0.11 -0.19 -0.04 7.74 7.65 1mvtA1 HIS 127 H 0.14 0.38 -0.18 -0.55 8.41 8.20 1mvtA1 HIS 127 HA 0.02 0.08 0.80 -0.75 4.63 4.77 1mvtA1 HIS 127 HB2 0.03 0.08 0.04 -0.04 3.26 3.37 1mvtA1 HIS 127 HB3 0.03 0.21 0.15 -0.04 3.20 3.54 1mvtA1 HIS 127 HD2 0.01 0.17 -0.25 -0.04 6.97 6.86 1mvtA1 HIS 127 HE1 0.00 -0.10 -0.06 -0.04 7.75 7.55 1mvtA1 PRO 128 HA -0.04 -0.13 0.43 -0.51 4.44 4.20 1mvtA1 PRO 128 HB2 -0.11 0.06 -0.06 -0.04 2.28 2.13 1mvtA1 PRO 128 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.96 1mvtA1 PRO 128 HG2 -0.79 0.05 0.08 -0.04 2.03 1.33 1mvtA1 PRO 128 HG3 -0.33 0.02 0.07 -0.04 2.03 1.75 1mvtA1 PRO 128 HD2 -0.37 0.13 0.26 -0.04 3.68 3.65 1mvtA1 PRO 128 HD3 -0.15 0.10 0.12 -0.04 3.65 3.68 1mvtA1 GLY 129 H 0.01 -0.23 0.28 -0.55 8.43 7.94 1mvtA1 GLY 129 HA2 0.05 0.11 0.36 -0.51 4.01 4.02 1mvtA1 GLY 129 HA3 0.08 0.27 0.97 -0.51 4.01 4.82 1mvtA1 HIS 130 H 0.14 0.17 0.18 -0.55 8.41 8.36 1mvtA1 HIS 130 HA 0.01 0.40 1.01 -0.75 4.63 5.29 1mvtA1 HIS 130 HB2 0.01 -0.06 0.18 -0.04 3.26 3.35 1mvtA1 HIS 130 HB3 0.01 -0.03 0.28 -0.04 3.20 3.42 1mvtA1 HIS 130 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1mvtA1 HIS 130 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 1mvtA1 LEU 131 H -0.11 0.22 0.11 -0.55 8.37 8.04 1mvtA1 LEU 131 HA -0.09 0.36 0.96 -0.75 4.35 4.82 1mvtA1 LEU 131 HB2 0.04 0.05 -0.13 -0.04 1.64 1.55 1mvtA1 LEU 131 HB3 0.07 -0.07 0.02 -0.04 1.64 1.61 1mvtA1 LEU 131 HG 0.06 0.10 -0.22 -0.04 1.64 1.54 1mvtA1 LEU 131 HD13 0.05 0.02 -0.23 -0.04 0.93 0.73 1mvtA1 LEU 131 HD23 0.22 -0.01 -0.21 -0.04 0.89 0.84 1mvtA1 LYS 132 H -0.07 0.46 0.43 -0.55 8.42 8.68 1mvtA1 LYS 132 HA -0.10 0.22 1.04 -0.75 4.32 4.73 1mvtA1 LYS 132 HB2 0.01 -0.01 0.16 -0.04 1.87 2.00 1mvtA1 LYS 132 HB3 -0.30 0.00 0.03 -0.04 1.79 1.48 1mvtA1 LYS 132 HG2 -0.17 0.01 0.02 -0.04 1.46 1.28 1mvtA1 LYS 132 HG3 -0.10 0.00 -0.08 -0.04 1.46 1.24 1mvtA1 LYS 132 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1mvtA1 LYS 132 HD3 -0.45 -0.02 -0.04 -0.04 1.68 1.13 1mvtA1 LYS 132 HE2 0.25 -0.01 -0.04 -0.04 2.99 3.15 1mvtA1 LYS 132 HE3 0.27 -0.02 -0.04 -0.04 2.99 3.16 1mvtA1 LEU 133 H -0.07 0.65 0.35 -0.55 8.37 8.75 1mvtA1 LEU 133 HA 0.14 0.13 0.74 -0.75 4.35 4.61 1mvtA1 LEU 133 HB2 -0.02 0.00 0.04 -0.04 1.64 1.62 1mvtA1 LEU 133 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.47 1mvtA1 LEU 133 HG 0.06 -0.01 -0.12 -0.04 1.64 1.53 1mvtA1 LEU 133 HD13 0.04 0.03 -0.28 -0.04 0.93 0.68 1mvtA1 LEU 133 HD23 -0.62 -0.00 -0.16 -0.04 0.89 0.07 1mvtA1 PHE 134 H 0.45 0.76 0.35 -0.55 8.34 9.34 1mvtA1 PHE 134 HA 0.18 0.19 0.88 -0.75 4.62 5.11 1mvtA1 PHE 134 HB2 0.34 -0.01 0.25 -0.04 3.15 3.70 1mvtA1 PHE 134 HB3 0.32 -0.02 0.03 -0.04 3.06 3.34 1mvtA1 PHE 134 HD2 0.21 0.05 -0.08 -0.04 7.28 7.42 1mvtA1 PHE 134 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.17 1mvtA1 PHE 134 HZ -0.29 0.00 -0.07 -0.04 7.32 6.92 1mvtA1 VAL 135 H 0.20 0.82 0.35 -0.55 8.24 9.06 1mvtA1 VAL 135 HA 0.04 0.27 0.94 -0.75 4.13 4.63 1mvtA1 VAL 135 HB 0.21 -0.02 0.02 -0.04 2.12 2.29 1mvtA1 VAL 135 HG13 -0.09 -0.02 -0.25 -0.04 0.97 0.57 1mvtA1 VAL 135 HG23 -0.04 0.03 -0.37 -0.04 0.95 0.52 1mvtA1 THR 136 H 0.06 0.61 0.40 -0.55 8.28 8.80 1mvtA1 THR 136 HA 0.05 0.28 1.03 -0.75 4.39 5.00 1mvtA1 THR 136 HB -0.06 -0.14 0.23 -0.04 4.32 4.31 1mvtA1 THR 136 HG23 -0.31 -0.02 -0.25 -0.04 1.22 0.60 1mvtA1 ARG 137 H -0.07 0.67 0.24 -0.55 8.46 8.74 1mvtA1 ARG 137 HA -0.06 0.18 0.56 -0.75 4.34 4.26 1mvtA1 ARG 137 HB2 -0.05 -0.07 0.21 -0.04 1.90 1.95 1mvtA1 ARG 137 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.68 1mvtA1 ARG 137 HG2 0.03 0.00 -0.17 -0.04 1.67 1.49 1mvtA1 ARG 137 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 1mvtA1 ARG 137 HD2 0.02 0.00 -0.10 -0.04 3.22 3.11 1mvtA1 ARG 137 HD3 0.00 0.03 -0.17 -0.04 3.22 3.05 1mvtA1 ILE 138 H -0.22 0.72 0.31 -0.55 8.25 8.52 1mvtA1 ILE 138 HA -0.19 0.08 0.62 -0.75 4.18 3.95 1mvtA1 ILE 138 HB -0.29 -0.12 0.15 -0.04 1.89 1.59 1mvtA1 ILE 138 HG12 -0.50 0.05 0.02 -0.04 1.49 1.02 1mvtA1 ILE 138 HG13 -1.30 -0.05 -0.29 -0.04 1.21 -0.47 1mvtA1 ILE 138 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1mvtA1 ILE 138 HD13 -1.16 -0.02 -0.14 -0.04 0.88 -0.48 1mvtA1 MET 139 H -0.05 0.72 0.31 -0.55 8.47 8.91 1mvtA1 MET 139 HA -0.03 0.07 0.62 -0.75 4.52 4.42 1mvtA1 MET 139 HB2 -0.04 0.02 0.19 -0.04 2.15 2.27 1mvtA1 MET 139 HB3 -0.04 -0.04 0.15 -0.04 2.03 2.06 1mvtA1 MET 139 HG2 -0.04 -0.01 -0.09 -0.04 2.63 2.45 1mvtA1 MET 139 HG3 -0.05 0.15 -0.10 -0.04 2.56 2.52 1mvtA1 MET 139 HE3 -0.07 -0.02 -0.06 -0.04 2.10 1.91 1mvtA1 GLN 140 H -0.01 0.48 -0.02 -0.55 8.47 8.38 1mvtA1 GLN 140 HA -0.12 0.14 0.64 -0.75 4.36 4.27 1mvtA1 GLN 140 HB2 -0.14 -0.07 -0.15 -0.04 2.15 1.75 1mvtA1 GLN 140 HB3 -0.63 0.15 0.00 -0.04 2.02 1.50 1mvtA1 GLN 140 HG2 -0.14 0.00 0.18 -0.04 2.40 2.41 1mvtA1 GLN 140 HG3 -0.06 0.03 -0.09 -0.04 2.39 2.24 1mvtA1 GLN 140 HE21 0.03 0.10 0.04 -0.04 6.97 7.09 1mvtA1 GLN 140 HE22 -0.01 -0.03 0.13 -0.04 7.69 7.73 1mvtA1 ASP 141 H -0.21 0.19 0.17 -0.55 8.40 8.00 1mvtA1 ASP 141 HA 0.02 -0.08 0.73 -0.75 4.63 4.55 1mvtA1 ASP 141 HB2 -0.09 0.03 0.07 -0.04 2.71 2.69 1mvtA1 ASP 141 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 1mvtA1 PHE 142 H 0.21 0.19 0.15 -0.55 8.34 8.34 1mvtA1 PHE 142 HA 0.08 0.13 0.62 -0.75 4.62 4.70 1mvtA1 PHE 142 HB2 0.24 -0.12 -0.08 -0.04 3.15 3.15 1mvtA1 PHE 142 HB3 0.13 0.15 -0.15 -0.04 3.06 3.15 1mvtA1 PHE 142 HD2 0.17 -0.00 -0.12 -0.04 7.28 7.28 1mvtA1 PHE 142 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 1mvtA1 PHE 142 HZ 0.08 0.02 -0.07 -0.04 7.32 7.31 1mvtA1 GLU 143 H 0.18 0.17 0.11 -0.55 8.60 8.51 1mvtA1 GLU 143 HA 0.12 0.02 0.49 -0.75 4.29 4.17 1mvtA1 GLU 143 HB2 0.09 -0.01 0.18 -0.04 2.09 2.31 1mvtA1 GLU 143 HB3 0.06 0.03 0.10 -0.04 1.99 2.15 1mvtA1 GLU 143 HG2 0.07 0.03 0.06 -0.04 2.34 2.45 1mvtA1 GLU 143 HG3 0.07 -0.01 0.06 -0.04 2.34 2.42 1mvtA1 SER 144 H 0.13 0.23 0.29 -0.55 8.46 8.55 1mvtA1 SER 144 HA -0.11 0.17 0.85 -0.75 4.49 4.64 1mvtA1 SER 144 HB2 -0.22 0.02 0.04 -0.04 3.95 3.75 1mvtA1 SER 144 HB3 -0.73 -0.05 0.13 -0.04 3.93 3.24 1mvtA1 ASP 145 H -0.20 0.55 0.47 -0.55 8.40 8.67 1mvtA1 ASP 145 HA 0.16 0.20 0.82 -0.75 4.63 5.05 1mvtA1 ASP 145 HB2 0.05 0.02 0.15 -0.04 2.71 2.89 1mvtA1 ASP 145 HB3 0.03 0.06 -0.11 -0.04 2.70 2.64 1mvtA1 THR 146 H -0.41 0.29 0.33 -0.55 8.28 7.94 1mvtA1 THR 146 HA 0.06 0.23 0.98 -0.75 4.39 4.90 1mvtA1 THR 146 HB -0.07 -0.01 -0.02 -0.04 4.32 4.17 1mvtA1 THR 146 HG23 0.07 0.02 0.12 -0.04 1.22 1.38 1mvtA1 PHE 147 H 0.25 0.17 0.21 -0.55 8.34 8.41 1mvtA1 PHE 147 HA 0.14 0.18 1.12 -0.75 4.62 5.31 1mvtA1 PHE 147 HB2 0.07 -0.09 -0.00 -0.04 3.15 3.09 1mvtA1 PHE 147 HB3 0.09 0.24 0.01 -0.04 3.06 3.35 1mvtA1 PHE 147 HD2 0.07 0.09 -0.29 -0.04 7.28 7.12 1mvtA1 PHE 147 HE2 0.06 0.08 -0.18 -0.04 7.38 7.30 1mvtA1 PHE 147 HZ 0.05 0.05 -0.07 -0.04 7.32 7.31 1mvtA1 PHE 148 H 0.37 0.55 0.22 -0.55 8.34 8.93 1mvtA1 PHE 148 HA 0.16 0.04 0.76 -0.75 4.62 4.82 1mvtA1 PHE 148 HB2 0.05 -0.08 -0.05 -0.04 3.15 3.03 1mvtA1 PHE 148 HB3 0.05 0.01 -0.01 -0.04 3.06 3.06 1mvtA1 PHE 148 HD2 -0.34 -0.07 -0.16 -0.04 7.28 6.68 1mvtA1 PHE 148 HE2 -0.52 -0.04 -0.16 -0.04 7.38 6.63 1mvtA1 PHE 148 HZ -0.29 -0.01 -0.16 -0.04 7.32 6.82 1mvtA1 PRO 149 HA -0.06 0.00 0.36 -0.51 4.44 4.23 1mvtA1 PRO 149 HB2 -0.18 0.17 -0.01 -0.04 2.28 2.22 1mvtA1 PRO 149 HB3 -0.09 -0.04 0.05 -0.04 2.02 1.90 1mvtA1 PRO 149 HG2 -0.47 0.10 -0.07 -0.04 2.03 1.55 1mvtA1 PRO 149 HG3 -0.13 -0.01 0.00 -0.04 2.03 1.84 1mvtA1 PRO 149 HD2 -0.96 0.08 0.12 -0.04 3.68 2.87 1mvtA1 PRO 149 HD3 -0.03 0.10 0.22 -0.04 3.65 3.90 1mvtA1 GLU 150 H -0.06 0.02 0.11 -0.55 8.60 8.13 1mvtA1 GLU 150 HA -0.02 0.06 0.35 -0.75 4.29 3.92 1mvtA1 GLU 150 HB2 -0.04 -0.02 -0.17 -0.04 2.09 1.82 1mvtA1 GLU 150 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.94 1mvtA1 GLU 150 HG2 -0.01 0.03 0.02 -0.04 2.34 2.35 1mvtA1 GLU 150 HG3 -0.03 -0.06 0.09 -0.04 2.34 2.30 1mvtA1 ILE 151 H -0.06 0.13 0.09 -0.55 8.25 7.87 1mvtA1 ILE 151 HA -0.19 0.21 0.70 -0.75 4.18 4.14 1mvtA1 ILE 151 HB -0.23 -0.04 0.03 -0.04 1.89 1.61 1mvtA1 ILE 151 HG12 -0.48 0.01 -0.14 -0.04 1.49 0.84 1mvtA1 ILE 151 HG13 -0.23 0.14 -0.25 -0.04 1.21 0.82 1mvtA1 ILE 151 HG23 -0.40 -0.01 -0.38 -0.04 0.93 0.10 1mvtA1 ILE 151 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.51 1mvtA1 ASP 152 H 0.03 0.24 0.00 -0.55 8.40 8.13 1mvtA1 ASP 152 HA 0.04 0.04 0.45 -0.75 4.63 4.40 1mvtA1 ASP 152 HB2 0.04 -0.01 0.01 -0.04 2.71 2.71 1mvtA1 ASP 152 HB3 0.12 -0.00 0.09 -0.04 2.70 2.86 1mvtA1 LEU 153 H 0.05 0.19 0.23 -0.55 8.37 8.29 1mvtA1 LEU 153 HA 0.14 0.16 0.47 -0.75 4.35 4.37 1mvtA1 LEU 153 HB2 0.05 0.02 0.17 -0.04 1.64 1.84 1mvtA1 LEU 153 HB3 0.08 -0.02 0.07 -0.04 1.64 1.73 1mvtA1 LEU 153 HG 0.07 0.01 -0.10 -0.04 1.64 1.57 1mvtA1 LEU 153 HD13 0.08 0.00 0.02 -0.04 0.93 1.00 1mvtA1 LEU 153 HD23 0.22 0.03 0.07 -0.04 0.89 1.17 1mvtA1 GLU 154 H 0.10 0.27 0.19 -0.55 8.60 8.61 1mvtA1 GLU 154 HA 0.04 -0.01 0.31 -0.75 4.29 3.88 1mvtA1 GLU 154 HB2 0.03 0.18 0.24 -0.04 2.09 2.50 1mvtA1 GLU 154 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 1mvtA1 GLU 154 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1mvtA1 GLU 154 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.24 1mvtA1 LYS 155 H 0.02 0.04 -0.13 -0.55 8.42 7.80 1mvtA1 LYS 155 HA -0.07 -0.02 0.30 -0.75 4.32 3.77 1mvtA1 LYS 155 HB2 -0.01 0.14 0.22 -0.04 1.87 2.17 1mvtA1 LYS 155 HB3 0.02 0.27 -0.08 -0.04 1.79 1.95 1mvtA1 LYS 155 HG2 -0.12 0.01 -0.02 -0.04 1.46 1.29 1mvtA1 LYS 155 HG3 -0.23 -0.05 0.06 -0.04 1.46 1.20 1mvtA1 LYS 155 HD2 -0.06 -0.04 0.06 -0.04 1.69 1.61 1mvtA1 LYS 155 HD3 -0.03 0.02 0.05 -0.04 1.68 1.68 1mvtA1 LYS 155 HE2 -0.06 0.05 0.01 -0.04 2.99 2.95 1mvtA1 LYS 155 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 1mvtA1 TYR 156 H 0.12 0.34 0.11 -0.55 8.29 8.31 1mvtA1 TYR 156 HA 0.04 0.34 0.96 -0.75 4.56 5.15 1mvtA1 TYR 156 HB2 0.01 0.02 -0.10 -0.04 3.06 2.96 1mvtA1 TYR 156 HB3 0.13 -0.04 -0.23 -0.04 2.98 2.80 1mvtA1 TYR 156 HD2 0.00 0.06 -0.21 -0.04 7.15 6.96 1mvtA1 TYR 156 HE2 -0.02 0.03 -0.13 -0.04 6.85 6.68 1mvtA1 LYS 157 H 0.16 0.62 0.36 -0.55 8.42 9.00 1mvtA1 LYS 157 HA 0.12 0.06 0.81 -0.75 4.32 4.55 1mvtA1 LYS 157 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 1mvtA1 LYS 157 HB3 0.06 -0.02 -0.02 -0.04 1.79 1.78 1mvtA1 LYS 157 HG2 0.03 0.10 -0.02 -0.04 1.46 1.54 1mvtA1 LYS 157 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1mvtA1 LYS 157 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1mvtA1 LYS 157 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 1mvtA1 LYS 157 HE2 0.01 0.24 -0.14 -0.04 2.99 3.07 1mvtA1 LYS 157 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1mvtA1 LEU 158 H 0.04 0.09 0.20 -0.55 8.37 8.16 1mvtA1 LEU 158 HA -0.41 0.28 0.89 -0.75 4.35 4.35 1mvtA1 LEU 158 HB2 -0.22 -0.04 0.10 -0.04 1.64 1.43 1mvtA1 LEU 158 HB3 -0.08 -0.06 0.18 -0.04 1.64 1.64 1mvtA1 LEU 158 HG -0.19 0.06 -0.27 -0.04 1.64 1.21 1mvtA1 LEU 158 HD13 -0.73 0.10 0.05 -0.04 0.93 0.32 1mvtA1 LEU 158 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1mvtA1 LEU 159 H -0.19 0.63 0.29 -0.55 8.37 8.56 1mvtA1 LEU 159 HA -0.01 0.08 0.62 -0.75 4.35 4.29 1mvtA1 LEU 159 HB2 -0.08 0.02 0.10 -0.04 1.64 1.63 1mvtA1 LEU 159 HB3 0.05 0.12 0.04 -0.04 1.64 1.81 1mvtA1 LEU 159 HG 0.07 0.00 0.00 -0.04 1.64 1.68 1mvtA1 LEU 159 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 1mvtA1 LEU 159 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.70 1mvtA1 PRO 160 HA -0.02 0.07 0.37 -0.51 4.44 4.35 1mvtA1 PRO 160 HB2 0.01 -0.00 0.01 -0.04 2.28 2.26 1mvtA1 PRO 160 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1mvtA1 PRO 160 HG2 0.01 0.00 0.10 -0.04 2.03 2.09 1mvtA1 PRO 160 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1mvtA1 PRO 160 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1mvtA1 PRO 160 HD3 -0.00 0.28 0.35 -0.04 3.65 4.24 1mvtA1 GLU 161 H 0.05 0.22 -0.30 -0.55 8.60 8.02 1mvtA1 GLU 161 HA 0.08 0.16 0.48 -0.75 4.29 4.25 1mvtA1 GLU 161 HB2 0.05 -0.04 -0.02 -0.04 2.09 2.03 1mvtA1 GLU 161 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1mvtA1 GLU 161 HG2 0.04 0.01 -0.21 -0.04 2.34 2.13 1mvtA1 GLU 161 HG3 0.02 -0.02 -0.12 -0.04 2.34 2.18 1mvtA1 TYR 162 H 0.14 0.36 0.11 -0.55 8.29 8.35 1mvtA1 TYR 162 HA 0.07 0.11 0.57 -0.75 4.56 4.55 1mvtA1 TYR 162 HB2 0.03 0.06 -0.37 -0.04 3.06 2.74 1mvtA1 TYR 162 HB3 0.12 -0.01 -0.11 -0.04 2.98 2.94 1mvtA1 TYR 162 HD2 0.20 0.06 -0.04 -0.04 7.15 7.32 1mvtA1 TYR 162 HE2 0.21 0.00 -0.02 -0.04 6.85 6.99 1mvtA1 PRO 163 HA -0.03 -0.03 0.44 -0.51 4.44 4.31 1mvtA1 PRO 163 HB2 -0.08 0.07 -0.07 -0.04 2.28 2.16 1mvtA1 PRO 163 HB3 -0.11 0.01 0.09 -0.04 2.02 1.96 1mvtA1 PRO 163 HG2 -0.58 0.08 0.06 -0.04 2.03 1.54 1mvtA1 PRO 163 HG3 -0.33 0.05 0.05 -0.04 2.03 1.77 1mvtA1 PRO 163 HD2 -1.47 0.13 0.20 -0.04 3.68 2.51 1mvtA1 PRO 163 HD3 -0.34 0.12 0.12 -0.04 3.65 3.50 1mvtA1 GLY 164 H 0.04 0.10 0.16 -0.55 8.43 8.18 1mvtA1 GLY 164 HA2 0.06 -0.03 0.31 -0.51 4.01 3.83 1mvtA1 GLY 164 HA3 0.08 0.12 0.42 -0.51 4.01 4.12 1mvtA1 VAL 165 H 0.16 0.34 -0.35 -0.55 8.24 7.84 1mvtA1 VAL 165 HA 0.17 0.07 0.77 -0.75 4.13 4.39 1mvtA1 VAL 165 HB 0.26 0.12 0.05 -0.04 2.12 2.51 1mvtA1 VAL 165 HG13 0.22 -0.01 -0.27 -0.04 0.97 0.86 1mvtA1 VAL 165 HG23 0.50 0.04 -0.22 -0.04 0.95 1.22 1mvtA1 LEU 166 H 0.11 0.15 0.11 -0.55 8.37 8.19 1mvtA1 LEU 166 HA 0.09 -0.02 0.47 -0.75 4.35 4.14 1mvtA1 LEU 166 HB2 0.36 0.01 0.12 -0.04 1.64 2.10 1mvtA1 LEU 166 HB3 0.13 -0.04 0.00 -0.04 1.64 1.69 1mvtA1 LEU 166 HG 0.10 0.05 0.02 -0.04 1.64 1.77 1mvtA1 LEU 166 HD13 0.18 0.00 -0.00 -0.04 0.93 1.07 1mvtA1 LEU 166 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1mvtA1 SER 167 H 0.06 0.05 0.23 -0.55 8.46 8.25 1mvtA1 SER 167 HA 0.06 0.28 0.70 -0.75 4.49 4.77 1mvtA1 SER 167 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 1mvtA1 SER 167 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 1mvtA1 ASP 168 H 0.02 -0.04 0.00 -0.55 8.40 7.83 1mvtA1 ASP 168 HA -0.04 0.12 0.75 -0.75 4.63 4.71 1mvtA1 ASP 168 HB2 -0.05 0.10 0.05 -0.04 2.71 2.77 1mvtA1 ASP 168 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 1mvtA1 VAL 169 H -0.08 0.08 0.18 -0.55 8.24 7.87 1mvtA1 VAL 169 HA -0.20 0.14 0.47 -0.75 4.13 3.79 1mvtA1 VAL 169 HB -0.10 -0.05 0.12 -0.04 2.12 2.04 1mvtA1 VAL 169 HG13 -0.16 0.02 -0.04 -0.04 0.97 0.75 1mvtA1 VAL 169 HG23 -0.09 0.00 0.03 -0.04 0.95 0.85 1mvtA1 GLN 170 H -0.48 0.82 0.50 -0.55 8.47 8.78 1mvtA1 GLN 170 HA -0.30 0.10 0.81 -0.75 4.36 4.22 1mvtA1 GLN 170 HB2 -1.77 -0.03 -0.07 -0.04 2.15 0.24 1mvtA1 GLN 170 HB3 -0.61 -0.07 0.02 -0.04 2.02 1.32 1mvtA1 GLN 170 HG2 -0.48 0.15 0.11 -0.04 2.40 2.14 1mvtA1 GLN 170 HG3 -0.53 -0.07 -0.06 -0.04 2.39 1.68 1mvtA1 GLN 170 HE21 -0.02 -0.23 -0.17 -0.04 6.97 6.52 1mvtA1 GLN 170 HE22 -0.11 1.33 -0.00 -0.04 7.69 8.87 1mvtA1 GLU 171 H -0.28 0.22 0.18 -0.55 8.60 8.17 1mvtA1 GLU 171 HA -0.18 0.36 1.00 -0.75 4.29 4.71 1mvtA1 GLU 171 HB2 -0.11 0.01 -0.01 -0.04 2.09 1.94 1mvtA1 GLU 171 HB3 -0.06 -0.08 -0.15 -0.04 1.99 1.66 1mvtA1 GLU 171 HG2 -0.10 0.10 -0.15 -0.04 2.34 2.15 1mvtA1 GLU 171 HG3 -0.10 0.03 -0.24 -0.04 2.34 1.99 1mvtA1 GLU 172 H 0.03 0.62 0.22 -0.55 8.60 8.93 1mvtA1 GLU 172 HA 0.03 0.11 0.69 -0.75 4.29 4.37 1mvtA1 GLU 172 HB2 0.28 -0.01 -0.25 -0.04 2.09 2.07 1mvtA1 GLU 172 HB3 0.10 0.06 0.04 -0.04 1.99 2.15 1mvtA1 GLU 172 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1mvtA1 GLU 172 HG3 0.07 0.13 0.14 -0.04 2.34 2.63 1mvtA1 LYS 173 H 0.02 0.20 0.13 -0.55 8.42 8.22 1mvtA1 LYS 173 HA 0.03 0.06 0.34 -0.75 4.32 3.99 1mvtA1 LYS 173 HB2 0.04 0.37 -0.31 -0.04 1.87 1.93 1mvtA1 LYS 173 HB3 0.05 0.04 0.18 -0.04 1.79 2.02 1mvtA1 LYS 173 HG2 0.03 -0.04 0.01 -0.04 1.46 1.41 1mvtA1 LYS 173 HG3 0.03 -0.02 -0.16 -0.04 1.46 1.27 1mvtA1 LYS 173 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1mvtA1 LYS 173 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1mvtA1 LYS 173 HE2 0.02 -0.01 0.06 -0.04 2.99 3.02 1mvtA1 LYS 173 HE3 0.03 -0.04 -0.18 -0.04 2.99 2.75 1mvtA1 GLY 174 H 0.02 -0.07 -0.42 -0.55 8.43 7.41 1mvtA1 GLY 174 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 1mvtA1 GLY 174 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1mvtA1 ILE 175 H 0.04 0.32 -0.21 -0.55 8.25 7.85 1mvtA1 ILE 175 HA 0.04 0.15 0.75 -0.75 4.18 4.37 1mvtA1 ILE 175 HB 0.06 0.02 0.10 -0.04 1.89 2.03 1mvtA1 ILE 175 HG12 0.18 0.01 -0.07 -0.04 1.49 1.57 1mvtA1 ILE 175 HG13 0.10 0.10 -0.30 -0.04 1.21 1.07 1mvtA1 ILE 175 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 1mvtA1 ILE 175 HD13 0.21 -0.01 -0.05 -0.04 0.88 0.99 1mvtA1 LYS 176 H -0.01 0.21 0.14 -0.55 8.42 8.20 1mvtA1 LYS 176 HA -0.13 0.27 1.02 -0.75 4.32 4.72 1mvtA1 LYS 176 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.88 1mvtA1 LYS 176 HB3 -0.11 0.03 0.04 -0.04 1.79 1.71 1mvtA1 LYS 176 HG2 -0.10 0.02 -0.08 -0.04 1.46 1.26 1mvtA1 LYS 176 HG3 -0.05 -0.03 -0.09 -0.04 1.46 1.25 1mvtA1 LYS 176 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1mvtA1 LYS 176 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.53 1mvtA1 LYS 176 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1mvtA1 LYS 176 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.78 1mvtA1 TYR 177 H -0.38 0.71 0.39 -0.55 8.29 8.46 1mvtA1 TYR 177 HA -0.22 0.31 0.91 -0.75 4.56 4.80 1mvtA1 TYR 177 HB2 -0.36 0.02 -0.17 -0.04 3.06 2.51 1mvtA1 TYR 177 HB3 -0.29 -0.00 -0.28 -0.04 2.98 2.36 1mvtA1 TYR 177 HD2 -0.52 0.07 -0.40 -0.04 7.15 6.26 1mvtA1 TYR 177 HE2 -0.16 0.01 -0.21 -0.04 6.85 6.44 1mvtA1 LYS 178 H -0.14 0.45 0.27 -0.55 8.42 8.44 1mvtA1 LYS 178 HA -0.46 0.14 0.65 -0.75 4.32 3.90 1mvtA1 LYS 178 HB2 -0.13 0.16 -0.03 -0.04 1.87 1.82 1mvtA1 LYS 178 HB3 -0.17 -0.05 -0.23 -0.04 1.79 1.29 1mvtA1 LYS 178 HG2 -0.08 -0.03 -0.06 -0.04 1.46 1.24 1mvtA1 LYS 178 HG3 -0.08 -0.07 0.02 -0.04 1.46 1.28 1mvtA1 LYS 178 HD2 -0.03 0.07 -0.21 -0.04 1.69 1.47 1mvtA1 LYS 178 HD3 -0.06 0.07 -0.10 -0.04 1.68 1.56 1mvtA1 LYS 178 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.88 1mvtA1 LYS 178 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1mvtA1 PHE 179 H -0.24 0.27 0.14 -0.55 8.34 7.96 1mvtA1 PHE 179 HA -0.05 0.12 0.79 -0.75 4.62 4.73 1mvtA1 PHE 179 HB2 -0.07 0.22 0.14 -0.04 3.15 3.40 1mvtA1 PHE 179 HB3 -0.07 0.02 -0.02 -0.04 3.06 2.95 1mvtA1 PHE 179 HD2 -0.27 0.07 -0.01 -0.04 7.28 7.03 1mvtA1 PHE 179 HE2 -0.22 -0.03 -0.07 -0.04 7.38 7.02 1mvtA1 PHE 179 HZ 0.05 -0.05 -0.11 -0.04 7.32 7.18 1mvtA1 GLU 180 H 0.18 0.60 0.40 -0.55 8.60 9.24 1mvtA1 GLU 180 HA 0.00 0.22 0.95 -0.75 4.29 4.71 1mvtA1 GLU 180 HB2 0.18 -0.05 0.10 -0.04 2.09 2.28 1mvtA1 GLU 180 HB3 -0.18 0.00 0.02 -0.04 1.99 1.79 1mvtA1 GLU 180 HG2 -0.01 0.08 -0.16 -0.04 2.34 2.21 1mvtA1 GLU 180 HG3 0.05 -0.00 -0.25 -0.04 2.34 2.09 1mvtA1 VAL 181 H -0.19 0.28 0.21 -0.55 8.24 7.99 1mvtA1 VAL 181 HA -0.30 0.35 1.06 -0.75 4.13 4.49 1mvtA1 VAL 181 HB -0.24 -0.01 0.05 -0.04 2.12 1.88 1mvtA1 VAL 181 HG13 -1.02 0.02 -0.02 -0.04 0.97 -0.09 1mvtA1 VAL 181 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.63 1mvtA1 TYR 182 H -0.08 0.56 0.41 -0.55 8.29 8.62 1mvtA1 TYR 182 HA -0.02 0.27 1.16 -0.75 4.56 5.21 1mvtA1 TYR 182 HB2 -0.09 -0.05 -0.03 -0.04 3.06 2.85 1mvtA1 TYR 182 HB3 0.08 -0.01 -0.09 -0.04 2.98 2.92 1mvtA1 TYR 182 HD2 -0.01 0.05 -0.34 -0.04 7.15 6.81 1mvtA1 TYR 182 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.65 1mvtA1 GLU 183 H 0.18 0.45 0.40 -0.55 8.60 9.09 1mvtA1 GLU 183 HA 0.03 0.29 1.03 -0.75 4.29 4.89 1mvtA1 GLU 183 HB2 -0.04 0.02 -0.02 -0.04 2.09 2.00 1mvtA1 GLU 183 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 1mvtA1 GLU 183 HG2 0.04 0.03 -0.25 -0.04 2.34 2.12 1mvtA1 GLU 183 HG3 -0.23 0.08 0.01 -0.04 2.34 2.16 1mvtA1 LYS 184 H -0.13 0.63 0.42 -0.55 8.42 8.78 1mvtA1 LYS 184 HA -0.09 0.09 0.65 -0.75 4.32 4.22 1mvtA1 LYS 184 HB2 -0.37 0.08 0.26 -0.04 1.87 1.81 1mvtA1 LYS 184 HB3 -0.68 -0.02 -0.07 -0.04 1.79 0.98 1mvtA1 LYS 184 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.34 1mvtA1 LYS 184 HG3 -0.10 0.05 -0.17 -0.04 1.46 1.20 1mvtA1 LYS 184 HD2 -0.23 -0.08 -0.01 -0.04 1.69 1.32 1mvtA1 LYS 184 HD3 -0.64 0.02 -0.04 -0.04 1.68 0.98 1mvtA1 LYS 184 HE2 0.03 0.12 -0.09 -0.04 2.99 3.01 1mvtA1 LYS 184 HE3 -0.02 0.08 -0.05 -0.04 2.99 2.96 1mvtA1 ASN 185 H -0.06 0.21 0.13 -0.55 8.53 8.27 1mvtA1 ASN 185 HA 0.05 0.27 0.29 -0.75 4.76 4.61 1mvtA1 ASN 185 HB2 0.25 0.10 -0.01 -0.04 2.88 3.18 1mvtA1 ASN 185 HB3 0.07 -0.04 0.04 -0.04 2.79 2.82 1mvtA1 ASN 185 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 1mvtA1 ASN 185 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1mvtA1 ASP 186 H 0.01 0.27 0.09 -0.55 8.40 8.22 1mvtA1 ASP 186 HA -0.01 0.20 0.55 -0.75 4.63 4.61 1mvtA1 ASP 186 HB2 -0.03 0.01 0.07 -0.04 2.71 2.72 1mvtA1 ASP 186 HB3 -0.04 0.09 0.00 -0.04 2.70 2.71