============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 5 1.000 23.837 36.649 -0.875 -99.200 -91.000 TRP 10 1.040 37.689 34.260 3.242 -99.200 -91.000 TRP6 10 1.020 37.805 31.943 3.619 -99.200 -91.000 PHE 12 1.000 29.362 33.077 -1.112 -99.200 -91.000 PHE 14 1.000 38.375 26.154 -1.792 -99.200 -91.000 HIS 15 0.900 31.445 25.485 -3.792 -99.200 -91.000 HIS 17 0.900 29.264 26.413 -7.670 -99.200 -91.000 TYR 21 0.840 22.631 21.169 -0.302 -99.200 -91.000 TYR 24 0.840 32.272 30.163 6.491 -99.200 -91.000 TYR 29 0.840 25.322 25.668 16.458 -99.200 -91.000 HIS 42 0.900 49.571 20.876 9.798 -99.200 -91.000 TYR 45 0.840 42.925 15.131 13.769 -99.200 -91.000 PHE 57 1.000 27.211 20.108 5.352 -99.200 -91.000 TYR 69 0.840 41.125 15.247 0.675 -99.200 -91.000 PHE 74 1.000 36.007 17.623 5.164 -99.200 -91.000 TYR 79 0.840 28.961 7.243 9.553 -99.200 -91.000 TYR 87 0.840 38.817 13.290 18.690 -99.200 -91.000 HIS 97 0.900 20.913 15.647 11.134 -99.200 -91.000 PHE 102 1.000 18.216 24.952 6.535 -99.200 -91.000 PHE 112 1.000 20.896 26.672 -6.762 -99.200 -91.000 PHE 113 1.000 17.612 22.672 -3.790 -99.200 -91.000 TYR 115 0.840 17.062 28.179 -13.545 -99.200 -91.000 TYR 120 0.840 19.596 25.182 -17.579 -99.200 -91.000 TRP 136 1.040 14.792 30.959 5.054 -99.200 -91.000 TRP6 136 1.020 15.370 28.722 4.588 -99.200 -91.000 PHE 146 1.000 23.824 24.340 11.193 -99.200 -91.000 TYR 148 0.840 25.053 21.736 20.993 -99.200 -91.000 PHE 154 1.000 34.669 10.649 16.719 -99.200 -91.000 PHE 156 1.000 40.093 10.682 12.403 -99.200 -91.000 TYR 174 0.840 64.033 14.388 -5.157 -99.200 -91.000 TYR 176 0.840 55.914 13.381 -0.408 -99.200 -91.000 TYR 193 0.840 55.607 -3.541 -7.717 -99.200 -91.000 TYR 194 0.840 50.928 -1.920 -8.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gviA1 GLU 2 HA 0.21 -0.12 0.20 -0.75 4.29 3.83 2gviA1 LYS 3 H 0.10 0.11 0.13 -0.55 8.42 8.21 2gviA1 LYS 3 HA 0.02 0.09 0.49 -0.75 4.32 4.16 2gviA1 LYS 3 HB2 0.00 0.02 0.03 -0.04 1.87 1.87 2gviA1 LYS 3 HB3 0.03 0.19 -0.00 -0.04 1.79 1.96 2gviA1 LEU 4 H -0.02 0.19 0.09 -0.55 8.37 8.08 2gviA1 LEU 4 HA -0.05 0.18 0.58 -0.75 4.35 4.30 2gviA1 LEU 4 HB2 -0.05 0.00 -0.02 -0.04 1.64 1.53 2gviA1 LEU 4 HB3 -0.05 -0.07 -0.28 -0.04 1.64 1.20 2gviA1 LEU 4 HG -0.02 -0.05 -0.13 -0.04 1.64 1.41 2gviA1 LEU 4 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.79 2gviA1 LEU 4 HD23 -0.06 0.01 -0.44 -0.04 0.89 0.35 2gviA1 ASN 5 H 0.01 0.91 0.20 -0.55 8.53 9.10 2gviA1 ASN 5 HA -0.34 0.10 0.74 -0.75 4.76 4.50 2gviA1 ASN 5 HB2 -0.05 0.06 0.10 -0.04 2.88 2.95 2gviA1 ASN 5 HB3 -0.42 0.00 0.02 -0.04 2.79 2.34 2gviA1 ASN 5 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.89 2gviA1 ASN 5 HD22 -0.18 0.02 -0.02 -0.04 7.74 7.53 2gviA1 PHE 6 H -0.54 0.17 0.04 -0.55 8.34 7.46 2gviA1 PHE 6 HA -0.02 0.05 0.27 -0.75 4.62 4.17 2gviA1 PHE 6 HB2 0.07 0.14 0.07 -0.04 3.15 3.39 2gviA1 PHE 6 HB3 0.01 0.13 -0.01 -0.04 3.06 3.15 2gviA1 PHE 6 HD2 -0.12 0.08 -0.20 -0.04 7.28 7.00 2gviA1 PHE 6 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.16 2gviA1 PHE 6 HZ -0.09 -0.02 -0.00 -0.04 7.32 7.17 2gviA1 GLY 7 H -0.03 0.00 -0.35 -0.55 8.43 7.51 2gviA1 GLY 7 HA2 -0.02 -0.04 0.18 -0.51 4.01 3.62 2gviA1 GLY 7 HA3 -0.00 0.16 0.35 -0.51 4.01 4.01 2gviA1 ILE 8 H 0.03 0.40 -0.51 -0.55 8.25 7.62 2gviA1 ILE 8 HA -0.46 0.19 0.76 -0.75 4.18 3.91 2gviA1 ILE 8 HB 0.03 0.09 0.04 -0.04 1.89 2.01 2gviA1 ILE 8 HG12 -0.01 0.21 -0.16 -0.04 1.49 1.49 2gviA1 ILE 8 HG13 -0.14 -0.07 0.00 -0.04 1.21 0.96 2gviA1 ILE 8 HG23 -1.02 0.01 -0.07 -0.04 0.93 -0.19 2gviA1 ILE 8 HD13 -0.21 0.03 -0.08 -0.04 0.88 0.58 2gviA1 PRO 9 HA -0.18 0.13 0.36 -0.51 4.44 4.23 2gviA1 PRO 9 HB2 -1.55 -0.15 0.07 -0.04 2.28 0.61 2gviA1 PRO 9 HB3 -0.29 0.04 0.10 -0.04 2.02 1.83 2gviA1 PRO 9 HG2 -0.35 0.11 0.05 -0.04 2.03 1.80 2gviA1 PRO 9 HG3 -0.14 0.08 0.03 -0.04 2.03 1.95 2gviA1 PRO 9 HD2 -1.42 0.07 0.16 -0.04 3.68 2.44 2gviA1 PRO 9 HD3 -0.69 0.23 0.19 -0.04 3.65 3.33 2gviA1 GLU 10 H -0.03 0.85 0.44 -0.55 8.60 9.31 2gviA1 GLU 10 HA 0.22 0.06 0.45 -0.75 4.29 4.27 2gviA1 GLU 10 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 2gviA1 GLU 10 HB3 0.09 0.00 0.12 -0.04 1.99 2.16 2gviA1 TRP 11 H 0.08 0.12 -0.17 -0.55 7.97 7.45 2gviA1 TRP 11 HA 0.08 0.08 0.40 -0.75 4.62 4.41 2gviA1 TRP 11 HB2 0.04 0.03 0.02 -0.04 3.23 3.28 2gviA1 TRP 11 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 2gviA1 TRP 11 HD1 0.01 0.04 0.05 -0.04 7.22 7.28 2gviA1 TRP 11 HE1 0.01 0.03 0.01 -0.04 10.20 10.21 2gviA1 TRP 11 HE3 0.00 -0.06 -0.44 -0.04 7.59 7.05 2gviA1 TRP 11 HZ2 0.06 0.06 -0.01 -0.04 7.44 7.50 2gviA1 TRP 11 HZ3 -0.14 -0.02 -0.05 -0.04 7.13 6.88 2gviA1 TRP 11 HH2 -0.02 0.34 0.07 -0.04 7.19 7.53 2gviA1 ALA 12 H -0.96 0.25 -0.31 -0.55 8.40 6.83 2gviA1 ALA 12 HA -0.15 0.05 0.41 -0.75 4.34 3.89 2gviA1 ALA 12 HB3 -0.91 0.05 0.02 -0.04 1.41 0.53 2gviA1 PHE 13 H -0.10 0.31 -0.26 -0.55 8.34 7.74 2gviA1 PHE 13 HA 0.03 0.08 0.52 -0.75 4.62 4.51 2gviA1 PHE 13 HB2 -0.00 0.16 0.06 -0.04 3.15 3.33 2gviA1 PHE 13 HB3 0.04 -0.03 -0.13 -0.04 3.06 2.90 2gviA1 PHE 13 HD2 -0.03 0.07 -0.04 -0.04 7.28 7.25 2gviA1 PHE 13 HE2 -0.03 0.08 -0.00 -0.04 7.38 7.39 2gviA1 PHE 13 HZ 0.05 0.04 -0.02 -0.04 7.32 7.35 2gviA1 GLU 14 H 0.22 0.32 -0.18 -0.55 8.60 8.42 2gviA1 GLU 14 HA 0.14 0.06 0.50 -0.75 4.29 4.23 2gviA1 GLU 14 HB2 0.16 -0.02 0.06 -0.04 2.09 2.25 2gviA1 GLU 14 HB3 0.23 0.08 0.11 -0.04 1.99 2.38 2gviA1 GLU 14 HG2 0.13 -0.04 -0.03 -0.04 2.34 2.35 2gviA1 GLU 14 HG3 0.14 0.03 -0.16 -0.04 2.34 2.30 2gviA1 PHE 15 H 0.35 0.48 -0.11 -0.55 8.34 8.51 2gviA1 PHE 15 HA 0.10 0.03 0.46 -0.75 4.62 4.46 2gviA1 PHE 15 HB2 0.24 -0.02 0.08 -0.04 3.15 3.40 2gviA1 PHE 15 HB3 0.15 0.09 0.14 -0.04 3.06 3.40 2gviA1 PHE 15 HD2 0.09 0.01 -0.06 -0.04 7.28 7.28 2gviA1 PHE 15 HE2 0.05 -0.05 -0.03 -0.04 7.38 7.32 2gviA1 PHE 15 HZ 0.05 -0.06 -0.03 -0.04 7.32 7.24 2gviA1 HIS 16 H 0.22 0.43 -0.14 -0.55 8.41 8.38 2gviA1 HIS 16 HA -0.31 0.01 0.40 -0.75 4.63 3.97 2gviA1 HIS 16 HB2 -0.01 0.01 0.08 -0.04 3.26 3.30 2gviA1 HIS 16 HB3 -0.09 0.07 0.12 -0.04 3.20 3.25 2gviA1 HIS 16 HD2 -0.35 0.18 -0.12 -0.04 6.97 6.64 2gviA1 HIS 16 HE1 0.05 -0.09 0.03 -0.04 7.75 7.70 2gviA1 GLY 17 H 0.03 0.54 -0.24 -0.55 8.43 8.22 2gviA1 GLY 17 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 2gviA1 GLY 17 HA3 -0.12 0.08 0.51 -0.51 4.01 3.97 2gviA1 HIS 18 H -0.14 0.22 -0.17 -0.55 8.41 7.77 2gviA1 HIS 18 HA 0.11 0.11 0.54 -0.75 4.63 4.64 2gviA1 HIS 18 HB2 0.11 -0.03 -0.04 -0.04 3.26 3.26 2gviA1 HIS 18 HB3 0.05 0.08 -0.21 -0.04 3.20 3.07 2gviA1 HIS 18 HD2 0.31 -0.02 -0.75 -0.04 6.97 6.46 2gviA1 HIS 18 HE1 -0.09 0.01 -0.04 -0.04 7.75 7.58 2gviA1 LYS 19 H 0.26 0.19 0.06 -0.55 8.42 8.38 2gviA1 LYS 19 HA 0.34 0.15 0.78 -0.75 4.32 4.84 2gviA1 LYS 19 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 2gviA1 LYS 19 HB3 -0.03 0.01 -0.06 -0.04 1.79 1.68 2gviA1 LYS 19 HG2 -0.27 0.05 -0.07 -0.04 1.46 1.13 2gviA1 LYS 19 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.26 2gviA1 LYS 19 HD2 -0.15 -0.02 -0.07 -0.04 1.69 1.41 2gviA1 LYS 19 HD3 -0.07 -0.00 -0.06 -0.04 1.68 1.51 2gviA1 LYS 19 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2gviA1 LYS 19 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 2gviA1 CYS 20 H 0.20 0.40 0.19 -0.55 8.50 8.74 2gviA1 CYS 20 HA -0.31 0.14 0.42 -0.75 4.58 4.08 2gviA1 CYS 20 HB2 0.33 0.01 0.12 -0.04 2.97 3.38 2gviA1 CYS 20 HB3 0.46 0.11 -0.12 -0.04 2.97 3.38 2gviA1 PRO 21 HA -0.12 0.14 0.61 -0.51 4.44 4.56 2gviA1 PRO 21 HB2 -0.29 0.05 -0.04 -0.04 2.28 1.95 2gviA1 PRO 21 HB3 -0.16 0.05 0.05 -0.04 2.02 1.91 2gviA1 PRO 21 HG2 -0.37 0.08 0.05 -0.04 2.03 1.74 2gviA1 PRO 21 HG3 -0.61 0.04 0.04 -0.04 2.03 1.46 2gviA1 PRO 21 HD2 0.04 0.09 0.18 -0.04 3.68 3.94 2gviA1 PRO 21 HD3 -1.32 0.14 0.16 -0.04 3.65 2.59 2gviA1 TYR 22 H 0.30 0.07 -0.21 -0.55 8.29 7.89 2gviA1 TYR 22 HA 0.22 0.19 0.11 -0.75 4.56 4.33 2gviA1 TYR 22 HB2 0.20 -0.03 0.03 -0.04 3.06 3.21 2gviA1 TYR 22 HB3 0.25 -0.03 0.07 -0.04 2.98 3.23 2gviA1 TYR 22 HD2 0.24 -0.02 0.03 -0.04 7.15 7.36 2gviA1 TYR 22 HE2 0.20 0.02 -0.02 -0.04 6.85 7.01 2gviA1 PRO 24 HA -0.12 -0.09 0.17 -0.51 4.44 3.89 2gviA1 PRO 24 HB2 -0.01 0.13 0.04 -0.04 2.28 2.40 2gviA1 PRO 24 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2gviA1 PRO 24 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 2gviA1 PRO 24 HG3 -0.04 -0.05 0.05 -0.04 2.03 1.95 2gviA1 PRO 24 HD2 0.01 0.01 -0.21 -0.04 3.68 3.45 2gviA1 PRO 24 HD3 -0.08 -0.06 0.03 -0.04 3.65 3.50 2gviA1 GLY 26 HA2 -1.06 -0.07 0.33 -0.51 4.01 2.70 2gviA1 GLY 26 HA3 -0.60 0.22 0.34 -0.51 4.01 3.46 2gviA1 TYR 27 H -0.03 0.22 -1.05 -0.55 8.29 6.88 2gviA1 TYR 27 HA -0.20 0.18 0.24 -0.75 4.56 4.03 2gviA1 TYR 27 HB2 -0.26 -0.06 0.04 -0.04 3.06 2.74 2gviA1 TYR 27 HB3 -0.18 0.15 0.08 -0.04 2.98 2.98 2gviA1 TYR 27 HD2 -0.23 0.02 -0.14 -0.04 7.15 6.76 2gviA1 TYR 27 HE2 -0.30 0.02 -0.11 -0.04 6.85 6.42 2gviA1 ARG 28 H 0.08 0.80 0.31 -0.55 8.46 9.10 2gviA1 ARG 28 HA 0.08 0.04 0.45 -0.75 4.34 4.16 2gviA1 ARG 28 HB2 0.19 0.04 0.00 -0.04 1.90 2.09 2gviA1 ARG 28 HB3 0.26 -0.05 -0.06 -0.04 1.80 1.91 2gviA1 ARG 28 HG2 0.05 0.11 0.07 -0.04 1.67 1.85 2gviA1 ARG 28 HG3 -0.03 0.02 -0.03 -0.04 1.67 1.58 2gviA1 ARG 28 HD2 0.07 -0.07 0.01 -0.04 3.22 3.20 2gviA1 ARG 28 HD3 -0.00 0.07 -0.02 -0.04 3.22 3.22 2gviA1 ALA 29 H -0.05 0.17 -0.35 -0.55 8.40 7.62 2gviA1 ALA 29 HA -1.07 0.03 0.32 -0.75 4.34 2.86 2gviA1 ALA 29 HB3 -0.18 0.04 -0.01 -0.04 1.41 1.22 2gviA1 GLY 30 H -0.28 0.64 -0.13 -0.55 8.43 8.12 2gviA1 GLY 30 HA2 -0.18 -0.02 0.41 -0.51 4.01 3.70 2gviA1 GLY 30 HA3 -0.26 0.12 0.30 -0.51 4.01 3.66 2gviA1 SER 31 H -0.25 0.67 -0.11 -0.55 8.46 8.22 2gviA1 SER 31 HA -0.15 0.07 0.40 -0.75 4.49 4.05 2gviA1 SER 31 HB2 -0.04 0.09 0.15 -0.04 3.95 4.10 2gviA1 SER 31 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.80 2gviA1 TYR 32 H -0.07 0.57 -0.21 -0.55 8.29 8.04 2gviA1 TYR 32 HA -0.14 -0.03 0.42 -0.75 4.56 4.06 2gviA1 TYR 32 HB2 -0.20 0.09 0.11 -0.04 3.06 3.02 2gviA1 TYR 32 HB3 -0.47 0.12 0.10 -0.04 2.98 2.68 2gviA1 TYR 32 HD2 -0.22 0.02 -0.04 -0.04 7.15 6.87 2gviA1 TYR 32 HE2 0.09 0.01 -0.19 -0.04 6.85 6.72 2gviA1 ALA 33 H -0.18 0.58 -0.18 -0.55 8.40 8.06 2gviA1 ALA 33 HA -0.31 -0.03 0.36 -0.75 4.34 3.60 2gviA1 ALA 33 HB3 -0.15 0.03 0.06 -0.04 1.41 1.30 2gviA1 LEU 34 H -0.14 0.49 -0.25 -0.55 8.37 7.92 2gviA1 LEU 34 HA -0.11 -0.01 0.36 -0.75 4.35 3.84 2gviA1 LEU 34 HB2 -0.10 0.12 0.12 -0.04 1.64 1.74 2gviA1 LEU 34 HB3 -0.08 0.23 -0.09 -0.04 1.64 1.65 2gviA1 LEU 34 HG -0.12 0.12 -0.03 -0.04 1.64 1.56 2gviA1 LEU 34 HD13 -0.10 -0.04 -0.11 -0.04 0.93 0.64 2gviA1 LEU 34 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 2gviA1 LYS 35 H -0.11 0.57 -0.05 -0.55 8.42 8.29 2gviA1 LYS 35 HA -0.07 0.04 0.45 -0.75 4.32 3.98 2gviA1 LYS 35 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 2gviA1 LYS 35 HB3 -0.05 0.06 0.17 -0.04 1.79 1.93 2gviA1 LYS 35 HG2 -0.03 -0.01 -0.14 -0.04 1.46 1.24 2gviA1 LYS 35 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2gviA1 ILE 36 H -0.35 0.62 -0.11 -0.55 8.25 7.87 2gviA1 ILE 36 HA -0.33 0.00 0.32 -0.75 4.18 3.41 2gviA1 ILE 36 HB -0.48 0.13 0.10 -0.04 1.89 1.61 2gviA1 ILE 36 HG12 -1.28 0.00 -0.03 -0.04 1.49 0.14 2gviA1 ILE 36 HG13 -1.00 0.00 0.04 -0.04 1.21 0.22 2gviA1 ILE 36 HG23 -0.55 0.02 -0.16 -0.04 0.93 0.20 2gviA1 ILE 36 HD13 -1.26 -0.03 -0.18 -0.04 0.88 -0.63 2gviA1 ALA 37 H -0.19 0.51 -0.20 -0.55 8.40 7.98 2gviA1 ALA 37 HA -0.10 0.02 0.44 -0.75 4.34 3.95 2gviA1 ALA 37 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.32 2gviA1 GLY 38 H -0.10 0.35 -0.41 -0.55 8.43 7.72 2gviA1 GLY 38 HA2 -0.06 -0.00 0.30 -0.51 4.01 3.75 2gviA1 GLY 38 HA3 -0.05 -0.01 0.50 -0.51 4.01 3.94 2gviA1 LEU 39 H -0.07 0.59 0.06 -0.55 8.37 8.40 2gviA1 LEU 39 HA -0.05 0.11 0.82 -0.75 4.35 4.48 2gviA1 LEU 39 HB2 -0.07 -0.05 -0.03 -0.04 1.64 1.45 2gviA1 LEU 39 HB3 -0.06 0.08 0.00 -0.04 1.64 1.61 2gviA1 LEU 39 HG -0.06 0.08 -0.46 -0.04 1.64 1.15 2gviA1 LEU 39 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2gviA1 LEU 39 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 2gviA1 GLU 40 H -0.05 0.10 0.11 -0.55 8.60 8.21 2gviA1 GLU 40 HA -0.04 0.12 0.67 -0.75 4.29 4.29 2gviA1 GLU 40 HB2 -0.04 0.01 0.02 -0.04 2.09 2.04 2gviA1 GLU 40 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.00 2gviA1 GLU 40 HG2 -0.03 -0.00 -0.09 -0.04 2.34 2.18 2gviA1 GLU 40 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2gviA1 LYS 41 H -0.03 0.05 0.10 -0.55 8.42 7.98 2gviA1 LYS 41 HA -0.07 0.16 0.39 -0.75 4.32 4.05 2gviA1 LYS 41 HB2 -0.02 0.10 0.06 -0.04 1.87 1.96 2gviA1 LYS 41 HB3 -0.02 -0.10 0.05 -0.04 1.79 1.67 2gviA1 LYS 41 HG2 -0.05 -0.05 -0.43 -0.04 1.46 0.89 2gviA1 LYS 41 HG3 -0.05 0.03 -0.59 -0.04 1.46 0.81 2gviA1 LYS 41 HD2 0.05 0.15 -0.16 -0.04 1.69 1.69 2gviA1 LYS 41 HD3 0.05 -0.10 -0.09 -0.04 1.68 1.50 2gviA1 LYS 41 HE2 -0.07 -0.05 -0.12 -0.04 2.99 2.70 2gviA1 LYS 41 HE3 -0.02 -0.04 -0.18 -0.04 2.99 2.70 2gviA1 GLU 42 H -0.08 0.89 0.28 -0.55 8.60 9.14 2gviA1 GLU 42 HA -0.09 -0.04 0.54 -0.75 4.29 3.95 2gviA1 GLU 42 HB2 -0.09 0.02 0.05 -0.04 2.09 2.03 2gviA1 GLU 42 HB3 -0.09 0.06 -0.02 -0.04 1.99 1.90 2gviA1 GLU 42 HG2 -0.13 0.05 -0.08 -0.04 2.34 2.14 2gviA1 GLU 42 HG3 -0.14 0.17 -0.29 -0.04 2.34 2.05 2gviA1 LYS 43 H -0.09 0.15 0.21 -0.55 8.42 8.13 2gviA1 LYS 43 HA -0.11 0.13 0.54 -0.75 4.32 4.13 2gviA1 LYS 43 HB2 -0.08 -0.06 0.06 -0.04 1.87 1.75 2gviA1 LYS 43 HB3 -0.09 -0.02 0.07 -0.04 1.79 1.72 2gviA1 LYS 43 HG2 -0.07 0.00 -0.01 -0.04 1.46 1.34 2gviA1 LYS 43 HG3 -0.07 0.13 0.06 -0.04 1.46 1.54 2gviA1 LYS 43 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.59 2gviA1 LYS 43 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2gviA1 LYS 43 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2gviA1 LYS 43 HE3 -0.04 0.04 0.01 -0.04 2.99 2.95 2gviA1 ASP 44 H -0.14 -0.05 -0.20 -0.55 8.40 7.45 2gviA1 ASP 44 HA -0.38 0.23 0.83 -0.75 4.63 4.55 2gviA1 ASP 44 HB2 -0.09 -0.06 0.13 -0.04 2.71 2.65 2gviA1 ASP 44 HB3 -0.06 0.02 0.14 -0.04 2.70 2.76 2gviA1 HIS 45 H -0.04 0.09 0.09 -0.55 8.41 8.01 2gviA1 HIS 45 HA -0.09 0.27 0.83 -0.75 4.63 4.88 2gviA1 HIS 45 HB2 -0.03 -0.04 0.13 -0.04 3.26 3.27 2gviA1 HIS 45 HB3 -0.03 0.11 0.16 -0.04 3.20 3.40 2gviA1 HIS 45 HD2 -0.02 0.32 0.08 -0.04 6.97 7.31 2gviA1 HIS 45 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 2gviA1 ARG 46 H -0.12 0.04 -0.04 -0.55 8.46 7.78 2gviA1 ARG 46 HA -0.09 0.19 0.60 -0.75 4.34 4.28 2gviA1 ARG 46 HB2 -0.11 0.04 -0.04 -0.04 1.90 1.75 2gviA1 ARG 46 HB3 -0.07 0.05 0.03 -0.04 1.80 1.77 2gviA1 ARG 46 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.61 2gviA1 ARG 46 HG3 -0.06 -0.20 0.03 -0.04 1.67 1.40 2gviA1 ARG 46 HD2 -0.07 0.07 -0.02 -0.04 3.22 3.15 2gviA1 ARG 46 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.16 2gviA1 THR 47 H -0.24 0.07 0.05 -0.55 8.28 7.62 2gviA1 THR 47 HA -0.22 0.23 0.98 -0.75 4.39 4.62 2gviA1 THR 47 HB -0.13 -0.04 -0.01 -0.04 4.32 4.10 2gviA1 THR 47 HG23 -0.07 0.03 -0.19 -0.04 1.22 0.95 2gviA1 TYR 48 H 0.04 0.81 0.39 -0.55 8.29 8.98 2gviA1 TYR 48 HA 0.08 0.25 0.94 -0.75 4.56 5.07 2gviA1 TYR 48 HB2 0.21 -0.04 0.06 -0.04 3.06 3.25 2gviA1 TYR 48 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.90 2gviA1 TYR 48 HD2 0.18 0.04 -0.01 -0.04 7.15 7.33 2gviA1 TYR 48 HE2 0.11 0.04 -0.04 -0.04 6.85 6.92 2gviA1 LEU 49 H 0.14 0.84 0.36 -0.55 8.37 9.17 2gviA1 LEU 49 HA 0.03 0.23 0.98 -0.75 4.35 4.83 2gviA1 LEU 49 HB2 0.08 -0.01 -0.05 -0.04 1.64 1.62 2gviA1 LEU 49 HB3 0.31 0.03 0.14 -0.04 1.64 2.07 2gviA1 LEU 49 HG 0.21 -0.05 -0.24 -0.04 1.64 1.51 2gviA1 LEU 49 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 2gviA1 LEU 49 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.80 2gviA1 LEU 50 H -0.08 0.69 0.31 -0.55 8.37 8.74 2gviA1 LEU 50 HA -0.35 0.23 1.02 -0.75 4.35 4.50 2gviA1 LEU 50 HB2 -0.15 -0.06 0.09 -0.04 1.64 1.49 2gviA1 LEU 50 HB3 -0.20 0.00 -0.09 -0.04 1.64 1.32 2gviA1 LEU 50 HG -0.45 0.06 -0.31 -0.04 1.64 0.90 2gviA1 LEU 50 HD13 -0.24 0.00 -0.25 -0.04 0.93 0.41 2gviA1 LEU 50 HD23 -0.49 -0.01 -0.17 -0.04 0.89 0.19 2gviA1 SER 51 H -0.43 0.69 0.42 -0.55 8.46 8.59 2gviA1 SER 51 HA 0.09 0.23 1.05 -0.75 4.49 5.10 2gviA1 SER 51 HB2 0.32 0.02 0.11 -0.04 3.95 4.35 2gviA1 SER 51 HB3 -0.06 -0.01 0.20 -0.04 3.93 4.03 2gviA1 GLU 52 H 0.08 0.78 0.29 -0.55 8.60 9.20 2gviA1 GLU 52 HA -0.20 0.04 0.66 -0.75 4.29 4.04 2gviA1 GLU 52 HB2 0.10 0.12 0.13 -0.04 2.09 2.40 2gviA1 GLU 52 HB3 0.17 -0.09 0.08 -0.04 1.99 2.10 2gviA1 GLU 52 HG2 0.03 -0.00 -0.18 -0.04 2.34 2.14 2gviA1 GLU 52 HG3 0.07 0.09 -0.26 -0.04 2.34 2.19 2gviA1 SER 54 HA -0.01 -0.03 0.16 -0.75 4.49 3.86 2gviA1 SER 54 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 2gviA1 SER 54 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 2gviA1 PRO 55 HA 0.02 0.13 0.60 -0.51 4.44 4.67 2gviA1 PRO 55 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2gviA1 PRO 55 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 2gviA1 PRO 55 HG2 0.01 0.05 0.06 -0.04 2.03 2.12 2gviA1 PRO 55 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2gviA1 PRO 55 HD2 0.01 0.11 0.17 -0.04 3.68 3.92 2gviA1 PRO 55 HD3 -0.00 0.08 0.13 -0.04 3.65 3.82 2gviA1 GLU 56 H 0.01 0.06 -0.26 -0.55 8.60 7.86 2gviA1 GLU 56 HA 0.01 0.15 0.64 -0.75 4.29 4.33 2gviA1 GLU 56 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 2gviA1 GLU 56 HB3 0.01 0.01 0.08 -0.04 1.99 2.04 2gviA1 GLU 56 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 2gviA1 GLU 56 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 2gviA1 ASP 57 H 0.01 0.36 -0.49 -0.55 8.40 7.73 2gviA1 ASP 57 HA -0.01 0.15 0.37 -0.75 4.63 4.38 2gviA1 ASP 57 HB2 -0.01 0.10 -0.01 -0.04 2.71 2.75 2gviA1 ASP 57 HB3 -0.04 -0.02 -0.05 -0.04 2.70 2.55 2gviA1 ASN 59 HA -0.16 -0.08 0.24 -0.75 4.76 4.01 2gviA1 ASN 59 HB2 -0.52 0.03 0.00 -0.04 2.88 2.36 2gviA1 ASN 59 HB3 -1.75 -0.07 0.13 -0.04 2.79 1.07 2gviA1 ASN 59 HD21 -0.19 0.05 0.02 -0.04 7.03 6.87 2gviA1 ASN 59 HD22 -0.29 0.00 0.01 -0.04 7.74 7.43 2gviA1 GLY 60 H 0.02 0.39 0.38 -0.55 8.43 8.67 2gviA1 GLY 60 HA2 0.10 0.06 0.35 -0.51 4.01 4.02 2gviA1 GLY 60 HA3 0.08 0.14 0.32 -0.51 4.01 4.05 2gviA1 CYS 61 H 0.15 0.15 -0.37 -0.55 8.50 7.89 2gviA1 CYS 61 HA 0.22 0.06 0.48 -0.75 4.58 4.58 2gviA1 CYS 61 HB2 0.25 -0.03 -0.08 -0.04 2.97 3.08 2gviA1 CYS 61 HB3 0.00 0.02 -0.04 -0.04 2.97 2.91 2gviA1 PHE 62 H 0.30 0.49 -0.23 -0.55 8.34 8.35 2gviA1 PHE 62 HA 0.11 0.36 0.55 -0.75 4.62 4.88 2gviA1 PHE 62 HB2 0.21 0.09 0.17 -0.04 3.15 3.57 2gviA1 PHE 62 HB3 0.11 -0.02 0.06 -0.04 3.06 3.16 2gviA1 PHE 62 HD2 0.19 0.06 -0.04 -0.04 7.28 7.45 2gviA1 PHE 62 HE2 0.15 0.01 -0.10 -0.04 7.38 7.41 2gviA1 PHE 62 HZ 0.12 -0.01 -0.21 -0.04 7.32 7.18 2gviA1 ASN 63 H 0.23 0.52 -0.27 -0.55 8.53 8.46 2gviA1 ASN 63 HA 0.03 0.02 0.45 -0.75 4.76 4.50 2gviA1 ASN 63 HB2 0.13 0.19 0.12 -0.04 2.88 3.28 2gviA1 ASN 63 HB3 0.15 -0.05 0.02 -0.04 2.79 2.87 2gviA1 ASN 63 HD21 0.19 0.02 0.01 -0.04 7.03 7.21 2gviA1 ASN 63 HD22 0.18 0.07 0.08 -0.04 7.74 8.02 2gviA1 ASP 64 H 0.04 0.26 -0.15 -0.55 8.40 7.99 2gviA1 ASP 64 HA 0.04 0.02 0.47 -0.75 4.63 4.41 2gviA1 ASP 64 HB2 0.02 0.15 0.13 -0.04 2.71 2.97 2gviA1 ASP 64 HB3 0.29 0.00 -0.06 -0.04 2.70 2.89 2gviA1 GLY 65 H -0.11 0.45 -0.25 -0.55 8.43 7.97 2gviA1 GLY 65 HA2 -0.05 0.02 0.29 -0.51 4.01 3.76 2gviA1 GLY 65 HA3 -0.13 0.05 0.08 -0.51 4.01 3.50 2gviA1 ALA 66 H -0.28 0.50 -0.27 -0.55 8.40 7.81 2gviA1 ALA 66 HA -0.29 0.09 0.31 -0.75 4.34 3.70 2gviA1 ALA 66 HB3 -0.22 0.02 0.04 -0.04 1.41 1.21 2gviA1 GLN 67 H -0.33 0.51 -0.23 -0.55 8.47 7.86 2gviA1 GLN 67 HA -0.20 0.13 0.38 -0.75 4.36 3.92 2gviA1 GLN 67 HB2 -0.24 0.13 0.13 -0.04 2.15 2.13 2gviA1 GLN 67 HB3 -0.20 -0.13 -0.08 -0.04 2.02 1.56 2gviA1 GLN 67 HG2 -0.63 0.16 0.14 -0.04 2.40 2.02 2gviA1 GLN 67 HG3 -1.12 0.19 0.10 -0.04 2.39 1.52 2gviA1 GLN 67 HE21 -0.10 -0.05 -0.07 -0.04 6.97 6.71 2gviA1 GLN 67 HE22 -0.49 0.17 -0.29 -0.04 7.69 7.05 2gviA1 ALA 68 H -0.14 0.56 -0.21 -0.55 8.40 8.07 2gviA1 ALA 68 HA 0.09 -0.01 0.34 -0.75 4.34 4.01 2gviA1 ALA 68 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2gviA1 ALA 69 H -0.40 0.54 -0.16 -0.55 8.40 7.84 2gviA1 ALA 69 HA -0.70 0.03 0.47 -0.75 4.34 3.39 2gviA1 ALA 69 HB3 -0.97 -0.03 0.10 -0.04 1.41 0.47 2gviA1 THR 70 H -0.19 0.33 -0.26 -0.55 8.28 7.62 2gviA1 THR 70 HA -0.12 0.18 0.75 -0.75 4.39 4.44 2gviA1 THR 70 HB -0.08 -0.04 -0.00 -0.04 4.32 4.15 2gviA1 THR 70 HG23 -0.14 0.00 -0.05 -0.04 1.22 1.00 2gviA1 GLY 71 H -0.08 0.51 -0.05 -0.55 8.43 8.26 2gviA1 GLY 71 HA2 -0.08 0.00 0.29 -0.51 4.01 3.71 2gviA1 GLY 71 HA3 -0.08 0.20 0.64 -0.51 4.01 4.26 2gviA1 CYS 72 H -0.06 0.07 -0.38 -0.55 8.50 7.58 2gviA1 CYS 72 HA -0.02 0.16 0.58 -0.75 4.58 4.55 2gviA1 CYS 72 HB2 0.06 -0.08 0.06 -0.04 2.97 2.97 2gviA1 CYS 72 HB3 0.09 0.13 -0.06 -0.04 2.97 3.09 2gviA1 THR 73 H -0.00 0.32 0.02 -0.55 8.28 8.07 2gviA1 THR 73 HA -0.01 0.20 0.71 -0.75 4.39 4.54 2gviA1 THR 73 HB 0.01 -0.10 0.07 -0.04 4.32 4.26 2gviA1 THR 73 HG23 -0.09 0.08 -0.20 -0.04 1.22 0.97 2gviA1 TYR 74 H 0.21 0.20 0.15 -0.55 8.29 8.29 2gviA1 TYR 74 HA 0.23 0.17 0.53 -0.75 4.56 4.73 2gviA1 TYR 74 HB2 0.23 0.04 0.11 -0.04 3.06 3.39 2gviA1 TYR 74 HB3 0.12 -0.04 0.13 -0.04 2.98 3.15 2gviA1 TYR 74 HD2 0.18 0.09 -0.00 -0.04 7.15 7.37 2gviA1 TYR 74 HE2 0.09 -0.00 0.01 -0.04 6.85 6.91 2gviA1 GLY 75 H 0.14 0.07 -0.08 -0.55 8.43 8.01 2gviA1 GLY 75 HA2 -0.04 0.09 0.37 -0.51 4.01 3.92 2gviA1 GLY 75 HA3 0.04 0.04 0.27 -0.51 4.01 3.85 2gviA1 LYS 76 H 0.04 0.02 -0.29 -0.55 8.42 7.64 2gviA1 LYS 76 HA 0.12 0.12 0.54 -0.75 4.32 4.35 2gviA1 LYS 76 HB2 0.02 -0.04 0.11 -0.04 1.87 1.91 2gviA1 LYS 76 HB3 0.06 0.08 0.13 -0.04 1.79 2.02 2gviA1 LYS 76 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 2gviA1 LYS 76 HG3 -0.02 -0.15 0.00 -0.04 1.46 1.25 2gviA1 LYS 76 HD2 -0.41 0.09 0.01 -0.04 1.69 1.33 2gviA1 LYS 76 HD3 -0.16 -0.04 0.02 -0.04 1.68 1.46 2gviA1 LYS 76 HE2 -0.09 -0.22 0.06 -0.04 2.99 2.70 2gviA1 LYS 76 HE3 -0.12 -0.02 0.17 -0.04 2.99 2.97 2gviA1 GLY 77 H 0.01 0.35 -0.56 -0.55 8.43 7.68 2gviA1 GLY 77 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 2gviA1 GLY 77 HA3 0.07 0.06 0.50 -0.51 4.01 4.13 2gviA1 LEU 78 H 0.15 0.29 -0.15 -0.55 8.37 8.11 2gviA1 LEU 78 HA 0.35 0.19 0.73 -0.75 4.35 4.86 2gviA1 LEU 78 HB2 0.08 -0.12 -0.05 -0.04 1.64 1.51 2gviA1 LEU 78 HB3 0.01 0.11 0.18 -0.04 1.64 1.90 2gviA1 LEU 78 HG 0.07 0.04 -0.22 -0.04 1.64 1.49 2gviA1 LEU 78 HD13 -0.11 0.04 0.14 -0.04 0.93 0.96 2gviA1 LEU 78 HD23 -0.13 0.03 -0.25 -0.04 0.89 0.50 2gviA1 PHE 79 H 0.29 0.14 -0.16 -0.55 8.34 8.06 2gviA1 PHE 79 HA 0.09 0.47 1.00 -0.75 4.62 5.43 2gviA1 PHE 79 HB2 0.09 0.23 -0.34 -0.04 3.15 3.08 2gviA1 PHE 79 HB3 0.22 -0.19 -0.20 -0.04 3.06 2.85 2gviA1 PHE 79 HD2 0.08 0.00 -0.12 -0.04 7.28 7.21 2gviA1 PHE 79 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 2gviA1 PHE 79 HZ 0.06 -0.07 -0.01 -0.04 7.32 7.26 2gviA1 SER 80 H -0.65 0.50 0.36 -0.55 8.46 8.13 2gviA1 SER 80 HA -0.05 0.10 0.66 -0.75 4.49 4.45 2gviA1 SER 80 HB2 -0.01 0.02 0.08 -0.04 3.95 4.01 2gviA1 SER 80 HB3 0.08 0.08 -0.15 -0.04 3.93 3.89 2gviA1 LEU 81 H -0.09 0.21 0.19 -0.55 8.37 8.14 2gviA1 LEU 81 HA -0.21 0.23 1.04 -0.75 4.35 4.65 2gviA1 LEU 81 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 2gviA1 LEU 81 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.54 2gviA1 LEU 81 HG -0.02 -0.03 -0.06 -0.04 1.64 1.49 2gviA1 LEU 81 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 2gviA1 LEU 81 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 2gviA1 LEU 82 H -0.23 0.62 0.38 -0.55 8.37 8.58 2gviA1 LEU 82 HA -0.22 0.19 0.75 -0.75 4.35 4.32 2gviA1 LEU 82 HB2 -0.72 -0.07 0.08 -0.04 1.64 0.89 2gviA1 LEU 82 HB3 -1.15 0.01 0.03 -0.04 1.64 0.49 2gviA1 LEU 82 HG -0.22 -0.00 -0.22 -0.04 1.64 1.16 2gviA1 LEU 82 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2gviA1 LEU 82 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.72 2gviA1 GLY 83 H -0.18 0.04 -0.12 -0.55 8.43 7.61 2gviA1 GLY 83 HA2 -0.04 0.03 0.09 -0.51 4.01 3.58 2gviA1 GLY 83 HA3 -0.04 0.13 0.36 -0.51 4.01 3.95 2gviA1 TYR 84 H -0.16 0.08 -0.03 -0.55 8.29 7.64 2gviA1 TYR 84 HA 0.01 0.17 0.61 -0.75 4.56 4.60 2gviA1 TYR 84 HB2 0.01 -0.03 0.03 -0.04 3.06 3.03 2gviA1 TYR 84 HB3 0.00 -0.00 0.07 -0.04 2.98 3.01 2gviA1 TYR 84 HD2 0.01 0.02 -0.17 -0.04 7.15 6.98 2gviA1 TYR 84 HE2 0.02 0.01 -0.07 -0.04 6.85 6.78 2gviA1 GLY 85 H 0.06 0.20 0.33 -0.55 8.43 8.47 2gviA1 GLY 85 HA2 0.03 0.03 0.14 -0.51 4.01 3.69 2gviA1 GLY 85 HA3 0.05 0.07 0.43 -0.51 4.01 4.06 2gviA1 LYS 86 H 0.09 0.26 -0.03 -0.55 8.42 8.19 2gviA1 LYS 86 HA 0.09 0.22 0.81 -0.75 4.32 4.68 2gviA1 LYS 86 HB2 0.13 -0.12 -0.05 -0.04 1.87 1.79 2gviA1 LYS 86 HB3 0.15 0.03 -0.11 -0.04 1.79 1.81 2gviA1 LYS 86 HG2 0.13 0.05 -0.34 -0.04 1.46 1.26 2gviA1 LYS 86 HG3 0.08 -0.03 -0.11 -0.04 1.46 1.35 2gviA1 LYS 86 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 2gviA1 LYS 86 HD3 0.06 0.12 -0.18 -0.04 1.68 1.64 2gviA1 LYS 86 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2gviA1 LYS 86 HE3 0.01 0.11 -0.08 -0.04 2.99 2.99 2gviA1 LEU 87 H 0.08 0.23 0.06 -0.55 8.37 8.20 2gviA1 LEU 87 HA -0.41 0.10 0.64 -0.75 4.35 3.93 2gviA1 LEU 87 HB2 -0.08 0.03 0.25 -0.04 1.64 1.80 2gviA1 LEU 87 HB3 -0.38 0.01 0.14 -0.04 1.64 1.37 2gviA1 LEU 87 HG -0.08 -0.01 -0.04 -0.04 1.64 1.48 2gviA1 LEU 87 HD13 0.12 0.02 -0.00 -0.04 0.93 1.02 2gviA1 LEU 87 HD23 -0.40 0.01 -0.05 -0.04 0.89 0.41 2gviA1 ALA 88 H 0.09 0.40 0.10 -0.55 8.40 8.43 2gviA1 ALA 88 HA 0.26 0.26 0.83 -0.75 4.34 4.93 2gviA1 ALA 88 HB3 0.22 -0.00 -0.06 -0.04 1.41 1.52 2gviA1 LEU 89 H 0.15 0.56 0.38 -0.55 8.37 8.91 2gviA1 LEU 89 HA 0.09 0.25 1.03 -0.75 4.35 4.97 2gviA1 LEU 89 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2gviA1 LEU 89 HB3 0.03 0.05 -0.03 -0.04 1.64 1.65 2gviA1 LEU 89 HG 0.25 -0.07 -0.26 -0.04 1.64 1.52 2gviA1 LEU 89 HD13 -0.15 0.02 -0.17 -0.04 0.93 0.58 2gviA1 LEU 89 HD23 0.22 0.03 -0.05 -0.04 0.89 1.05 2gviA1 ILE 90 H -0.04 0.68 0.33 -0.55 8.25 8.67 2gviA1 ILE 90 HA -0.12 0.32 1.00 -0.75 4.18 4.64 2gviA1 ILE 90 HB -0.20 -0.05 0.10 -0.04 1.89 1.70 2gviA1 ILE 90 HG12 -0.14 0.02 -0.10 -0.04 1.49 1.23 2gviA1 ILE 90 HG13 -0.05 -0.07 -0.37 -0.04 1.21 0.68 2gviA1 ILE 90 HG23 -0.74 -0.00 -0.28 -0.04 0.93 -0.13 2gviA1 ILE 90 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 2gviA1 LEU 91 H -0.09 0.61 0.30 -0.55 8.37 8.65 2gviA1 LEU 91 HA -0.01 0.26 0.96 -0.75 4.35 4.81 2gviA1 LEU 91 HB2 -0.07 -0.06 0.06 -0.04 1.64 1.53 2gviA1 LEU 91 HB3 -0.07 -0.04 0.16 -0.04 1.64 1.65 2gviA1 LEU 91 HG -0.04 0.01 -0.18 -0.04 1.64 1.40 2gviA1 LEU 91 HD13 -0.04 0.05 -0.05 -0.04 0.93 0.84 2gviA1 LEU 91 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.51 2gviA1 TYR 92 H 0.13 0.81 0.28 -0.55 8.29 8.96 2gviA1 TYR 92 HA 0.01 0.13 0.86 -0.75 4.56 4.80 2gviA1 TYR 92 HB2 -0.07 -0.05 -0.29 -0.04 3.06 2.62 2gviA1 TYR 92 HB3 0.16 -0.00 -0.07 -0.04 2.98 3.02 2gviA1 TYR 92 HD2 0.27 0.00 -0.13 -0.04 7.15 7.25 2gviA1 TYR 92 HE2 0.18 0.17 -0.01 -0.04 6.85 7.15 2gviA1 ARG 93 H -0.13 0.31 0.02 -0.55 8.46 8.11 2gviA1 ARG 93 HA -0.20 0.22 0.91 -0.75 4.34 4.52 2gviA1 ARG 93 HB2 -0.09 -0.06 -0.07 -0.04 1.90 1.64 2gviA1 ARG 93 HB3 -0.09 0.01 0.06 -0.04 1.80 1.74 2gviA1 ARG 93 HG2 -0.09 0.10 -0.02 -0.04 1.67 1.62 2gviA1 ARG 93 HG3 -0.11 0.14 0.08 -0.04 1.67 1.73 2gviA1 ARG 93 HD2 -0.07 -0.05 -0.08 -0.04 3.22 2.98 2gviA1 ARG 93 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 2gviA1 PRO 94 HA -0.22 -0.01 0.47 -0.51 4.44 4.16 2gviA1 PRO 94 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 2gviA1 PRO 94 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 2gviA1 PRO 94 HG2 0.12 0.05 0.11 -0.04 2.03 2.28 2gviA1 PRO 94 HG3 0.06 0.05 0.10 -0.04 2.03 2.19 2gviA1 PRO 94 HD2 -0.06 0.25 0.28 -0.04 3.68 4.12 2gviA1 PRO 94 HD3 -0.07 0.14 0.11 -0.04 3.65 3.79 2gviA1 GLY 95 H 0.10 0.11 0.21 -0.55 8.43 8.31 2gviA1 GLY 95 HA2 0.06 -0.04 0.36 -0.51 4.01 3.88 2gviA1 GLY 95 HA3 0.02 0.09 0.57 -0.51 4.01 4.18 2gviA1 ARG 96 H 0.07 0.33 -0.02 -0.55 8.46 8.29 2gviA1 ARG 96 HA 0.06 0.09 0.81 -0.75 4.34 4.54 2gviA1 ARG 96 HB2 0.02 0.07 -0.01 -0.04 1.90 1.93 2gviA1 ARG 96 HB3 0.03 -0.01 0.11 -0.04 1.80 1.89 2gviA1 ARG 96 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 2gviA1 ARG 96 HG3 -0.01 0.02 -0.42 -0.04 1.67 1.22 2gviA1 ARG 96 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2gviA1 ARG 96 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 2gviA1 LYS 97 H 0.07 0.09 0.16 -0.55 8.42 8.19 2gviA1 LYS 97 HA 0.14 0.10 0.66 -0.75 4.32 4.47 2gviA1 LYS 97 HB2 0.05 -0.06 0.15 -0.04 1.87 1.97 2gviA1 LYS 97 HB3 0.06 0.10 0.10 -0.04 1.79 2.01 2gviA1 LYS 97 HG2 0.07 0.12 0.13 -0.04 1.46 1.74 2gviA1 LYS 97 HG3 0.06 -0.05 0.08 -0.04 1.46 1.51 2gviA1 LYS 97 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.65 2gviA1 LYS 97 HD3 0.04 -0.03 -0.19 -0.04 1.68 1.46 2gviA1 LYS 97 HE2 0.03 0.00 0.01 -0.04 2.99 3.00 2gviA1 LYS 97 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 2gviA1 ALA 98 H 0.12 0.10 0.26 -0.55 8.40 8.33 2gviA1 ALA 98 HA 0.10 0.21 0.70 -0.75 4.34 4.60 2gviA1 ALA 98 HB3 -0.32 -0.03 0.02 -0.04 1.41 1.04 2gviA1 ILE 99 H -0.07 0.62 0.36 -0.55 8.25 8.61 2gviA1 ILE 99 HA -0.01 0.19 1.00 -0.75 4.18 4.60 2gviA1 ILE 99 HB -0.09 -0.07 0.20 -0.04 1.89 1.88 2gviA1 ILE 99 HG12 -0.05 0.08 -0.03 -0.04 1.49 1.45 2gviA1 ILE 99 HG13 -0.12 0.01 -0.06 -0.04 1.21 0.99 2gviA1 ILE 99 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.58 2gviA1 ILE 99 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.66 2gviA1 ARG 100 H 0.01 0.73 0.35 -0.55 8.46 9.00 2gviA1 ARG 100 HA -0.04 0.31 1.15 -0.75 4.34 5.01 2gviA1 ARG 100 HB2 -0.05 -0.05 -0.02 -0.04 1.90 1.74 2gviA1 ARG 100 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 2gviA1 ARG 100 HG2 0.07 -0.05 -0.39 -0.04 1.67 1.26 2gviA1 ARG 100 HG3 0.04 0.11 -0.08 -0.04 1.67 1.70 2gviA1 ARG 100 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.05 2gviA1 ARG 100 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.02 2gviA1 VAL 101 H 0.04 0.72 0.39 -0.55 8.24 8.83 2gviA1 VAL 101 HA 0.15 0.29 1.06 -0.75 4.13 4.88 2gviA1 VAL 101 HB -0.03 -0.09 0.14 -0.04 2.12 2.09 2gviA1 VAL 101 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.68 2gviA1 VAL 101 HG23 -0.14 0.01 -0.17 -0.04 0.95 0.61 2gviA1 HIS 102 H 0.28 0.59 0.28 -0.55 8.41 9.02 2gviA1 HIS 102 HA 0.16 0.21 1.11 -0.75 4.63 5.36 2gviA1 HIS 102 HB2 0.10 -0.04 -0.13 -0.04 3.26 3.15 2gviA1 HIS 102 HB3 0.12 -0.08 -0.02 -0.04 3.20 3.18 2gviA1 HIS 102 HD2 0.08 -0.01 -0.16 -0.04 6.97 6.84 2gviA1 HIS 102 HE1 0.06 -0.12 -0.00 -0.04 7.75 7.64 2gviA1 VAL 103 H -0.11 0.62 0.31 -0.55 8.24 8.51 2gviA1 VAL 103 HA 0.04 0.15 0.66 -0.75 4.13 4.23 2gviA1 VAL 103 HB -0.10 -0.05 0.22 -0.04 2.12 2.15 2gviA1 VAL 103 HG13 0.05 0.05 -0.05 -0.04 0.97 0.98 2gviA1 VAL 103 HG23 0.30 0.01 0.01 -0.04 0.95 1.23 2gviA1 ARG 104 H -0.10 0.71 0.39 -0.55 8.46 8.91 2gviA1 ARG 104 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2gviA1 ARG 104 HB2 0.06 0.03 0.12 -0.04 1.90 2.07 2gviA1 ARG 104 HB3 0.07 -0.19 0.03 -0.04 1.80 1.66 2gviA1 ARG 104 HG2 0.07 -0.07 -0.09 -0.04 1.67 1.54 2gviA1 ARG 104 HG3 0.00 0.08 -0.24 -0.04 1.67 1.48 2gviA1 ARG 104 HD2 -0.02 0.24 -0.28 -0.04 3.22 3.11 2gviA1 ARG 104 HD3 0.04 -0.13 -0.07 -0.04 3.22 3.02 2gviA1 ASN 105 H 0.10 0.11 0.19 -0.55 8.53 8.39 2gviA1 ASN 105 HA 0.07 0.13 0.52 -0.75 4.76 4.73 2gviA1 ASN 105 HB2 0.08 -0.08 0.15 -0.04 2.88 2.99 2gviA1 ASN 105 HB3 0.06 0.04 0.03 -0.04 2.79 2.88 2gviA1 ASN 105 HD21 0.08 0.01 0.03 -0.04 7.03 7.11 2gviA1 ASN 105 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 2gviA1 SER 106 H 0.08 0.02 -0.09 -0.55 8.46 7.93 2gviA1 SER 106 HA 0.05 0.07 0.38 -0.75 4.49 4.24 2gviA1 SER 106 HB2 0.07 0.02 0.02 -0.04 3.95 4.01 2gviA1 SER 106 HB3 0.06 -0.03 0.08 -0.04 3.93 4.00 2gviA1 PHE 107 H 0.18 0.06 -0.40 -0.55 8.34 7.64 2gviA1 PHE 107 HA 0.11 0.03 0.38 -0.75 4.62 4.39 2gviA1 PHE 107 HB2 -0.10 0.12 0.19 -0.04 3.15 3.32 2gviA1 PHE 107 HB3 -0.08 0.20 0.17 -0.04 3.06 3.31 2gviA1 PHE 107 HD2 -0.14 0.06 0.02 -0.04 7.28 7.18 2gviA1 PHE 107 HE2 -0.59 0.00 -0.03 -0.04 7.38 6.72 2gviA1 PHE 107 HZ -0.25 0.00 -0.02 -0.04 7.32 7.02 2gviA1 ASP 109 HA -0.01 -0.09 0.35 -0.75 4.63 4.12 2gviA1 ASP 109 HB2 0.01 0.10 0.09 -0.04 2.71 2.87 2gviA1 ASP 109 HB3 -0.00 -0.07 -0.00 -0.04 2.70 2.59 2gviA1 GLU 110 H -0.03 0.54 -0.87 -0.55 8.60 7.69 2gviA1 GLU 110 HA -0.12 -0.00 0.56 -0.75 4.29 3.97 2gviA1 GLU 110 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 2gviA1 GLU 110 HB3 0.11 0.11 0.12 -0.04 1.99 2.29 2gviA1 GLU 110 HG2 -0.60 -0.04 -0.07 -0.04 2.34 1.59 2gviA1 GLU 110 HG3 -0.21 -0.06 0.09 -0.04 2.34 2.12 2gviA1 LEU 111 H -0.20 0.77 0.36 -0.55 8.37 8.75 2gviA1 LEU 111 HA -0.19 0.00 0.51 -0.75 4.35 3.91 2gviA1 LEU 111 HB2 -0.43 0.09 0.10 -0.04 1.64 1.36 2gviA1 LEU 111 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 2gviA1 LEU 111 HG 0.30 -0.03 -0.26 -0.04 1.64 1.62 2gviA1 LEU 111 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 2gviA1 LEU 111 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 2gviA1 SER 112 H -0.01 0.23 -0.36 -0.55 8.46 7.77 2gviA1 SER 112 HA 0.29 0.03 0.28 -0.75 4.49 4.34 2gviA1 SER 112 HB2 0.03 -0.03 0.02 -0.04 3.95 3.94 2gviA1 SER 112 HB3 0.01 0.00 0.05 -0.04 3.93 3.94 2gviA1 THR 113 H -0.08 0.30 -0.29 -0.55 8.28 7.66 2gviA1 THR 113 HA -0.04 0.04 0.50 -0.75 4.39 4.13 2gviA1 THR 113 HB -0.17 0.09 0.21 -0.04 4.32 4.41 2gviA1 THR 113 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.99 2gviA1 ARG 114 H -0.31 0.72 0.12 -0.55 8.46 8.44 2gviA1 ARG 114 HA -0.32 -0.02 0.39 -0.75 4.34 3.64 2gviA1 ARG 114 HB2 -0.59 0.03 0.20 -0.04 1.90 1.50 2gviA1 ARG 114 HB3 -0.60 -0.07 -0.00 -0.04 1.80 1.09 2gviA1 ARG 114 HG2 -0.75 0.01 0.12 -0.04 1.67 1.01 2gviA1 ARG 114 HG3 -2.14 -0.03 -0.07 -0.04 1.67 -0.61 2gviA1 ARG 114 HD2 -1.47 -0.01 0.01 -0.04 3.22 1.71 2gviA1 ARG 114 HD3 -0.66 -0.04 0.04 -0.04 3.22 2.53 2gviA1 ALA 115 H -0.13 0.73 -0.24 -0.55 8.40 8.21 2gviA1 ALA 115 HA -0.18 0.13 0.87 -0.75 4.34 4.40 2gviA1 ALA 115 HB3 -0.48 0.01 0.12 -0.04 1.41 1.02 2gviA1 SER 116 H -0.05 0.51 -0.31 -0.55 8.46 8.07 2gviA1 SER 116 HA 0.17 0.07 0.41 -0.75 4.49 4.39 2gviA1 SER 116 HB2 0.03 -0.09 0.09 -0.04 3.95 3.94 2gviA1 SER 116 HB3 0.03 0.19 0.24 -0.04 3.93 4.35 2gviA1 ASP 117 H -0.02 0.19 -0.12 -0.55 8.40 7.90 2gviA1 ASP 117 HA -0.02 0.06 0.46 -0.75 4.63 4.37 2gviA1 ASP 117 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2gviA1 ASP 117 HB3 0.09 -0.01 0.00 -0.04 2.70 2.74 2gviA1 PHE 118 H 0.08 0.18 -0.12 -0.55 8.34 7.92 2gviA1 PHE 118 HA 0.08 0.01 0.39 -0.75 4.62 4.34 2gviA1 PHE 118 HB2 -0.18 0.21 0.13 -0.04 3.15 3.27 2gviA1 PHE 118 HB3 -0.52 0.10 0.16 -0.04 3.06 2.76 2gviA1 PHE 118 HD2 -0.22 0.01 -0.19 -0.04 7.28 6.84 2gviA1 PHE 118 HE2 0.08 0.05 0.00 -0.04 7.38 7.47 2gviA1 PHE 118 HZ 0.05 0.03 0.12 -0.04 7.32 7.47 2gviA1 PHE 119 H -0.02 0.66 -0.04 -0.55 8.34 8.39 2gviA1 PHE 119 HA 0.12 0.01 0.50 -0.75 4.62 4.50 2gviA1 PHE 119 HB2 0.09 0.11 0.09 -0.04 3.15 3.40 2gviA1 PHE 119 HB3 0.10 -0.04 0.06 -0.04 3.06 3.13 2gviA1 PHE 119 HD2 0.20 0.03 -0.07 -0.04 7.28 7.40 2gviA1 PHE 119 HE2 0.24 -0.03 -0.17 -0.04 7.38 7.38 2gviA1 PHE 119 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.18 2gviA1 ARG 120 H 0.10 0.55 -0.20 -0.55 8.46 8.36 2gviA1 ARG 120 HA 0.05 0.01 0.51 -0.75 4.34 4.16 2gviA1 ARG 120 HB2 -0.01 0.04 0.14 -0.04 1.90 2.02 2gviA1 ARG 120 HB3 -0.11 0.11 0.19 -0.04 1.80 1.95 2gviA1 ARG 120 HG2 -0.14 -0.01 -0.19 -0.04 1.67 1.29 2gviA1 ARG 120 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.60 2gviA1 ARG 120 HD2 -0.17 -0.01 -0.01 -0.04 3.22 2.99 2gviA1 ARG 120 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 2gviA1 TYR 121 H 0.02 0.52 -0.05 -0.55 8.29 8.23 2gviA1 TYR 121 HA 0.02 -0.01 0.47 -0.75 4.56 4.29 2gviA1 TYR 121 HB2 -0.27 0.18 0.21 -0.04 3.06 3.14 2gviA1 TYR 121 HB3 -0.16 -0.02 -0.07 -0.04 2.98 2.70 2gviA1 TYR 121 HD2 -0.44 0.03 -0.03 -0.04 7.15 6.67 2gviA1 TYR 121 HE2 -0.30 -0.04 0.00 -0.04 6.85 6.47 2gviA1 ARG 122 H 0.00 0.48 -0.09 -0.55 8.46 8.31 2gviA1 ARG 122 HA 0.03 0.17 0.43 -0.75 4.34 4.22 2gviA1 ARG 122 HB2 0.18 0.06 0.15 -0.04 1.90 2.24 2gviA1 ARG 122 HB3 0.10 -0.03 0.02 -0.04 1.80 1.85 2gviA1 ARG 122 HG2 -0.49 0.15 0.06 -0.04 1.67 1.35 2gviA1 ARG 122 HG3 0.17 -0.09 -0.00 -0.04 1.67 1.71 2gviA1 ARG 122 HD2 -0.10 0.30 0.02 -0.04 3.22 3.39 2gviA1 ARG 122 HD3 -0.21 -0.09 -0.00 -0.04 3.22 2.88 2gviA1 LYS 123 H 0.09 0.56 -0.16 -0.55 8.42 8.36 2gviA1 LYS 123 HA 0.04 0.00 0.46 -0.75 4.32 4.07 2gviA1 LYS 123 HB2 0.06 0.04 0.16 -0.04 1.87 2.09 2gviA1 LYS 123 HB3 0.04 0.12 0.17 -0.04 1.79 2.09 2gviA1 LYS 123 HG2 0.02 -0.00 -0.10 -0.04 1.46 1.33 2gviA1 LYS 123 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 2gviA1 LYS 123 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2gviA1 LYS 123 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2gviA1 LYS 123 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2gviA1 LYS 123 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2gviA1 GLN 124 H 0.09 0.41 -0.22 -0.55 8.47 8.21 2gviA1 GLN 124 HA 0.01 0.04 0.60 -0.75 4.36 4.25 2gviA1 GLN 124 HB2 0.31 0.09 0.14 -0.04 2.15 2.64 2gviA1 GLN 124 HB3 0.09 -0.08 0.11 -0.04 2.02 2.10 2gviA1 GLN 124 HG2 0.04 0.24 0.09 -0.04 2.40 2.73 2gviA1 GLN 124 HG3 0.08 -0.09 0.02 -0.04 2.39 2.36 2gviA1 GLN 124 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 2gviA1 GLN 124 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 2gviA1 GLY 125 H 0.03 0.33 -0.43 -0.55 8.43 7.82 2gviA1 GLY 125 HA2 -0.04 0.06 0.23 -0.51 4.01 3.76 2gviA1 GLY 125 HA3 -0.12 0.08 0.71 -0.51 4.01 4.17 2gviA1 TYR 126 H 0.15 0.40 0.02 -0.55 8.29 8.32 2gviA1 TYR 126 HA -0.02 0.02 0.53 -0.75 4.56 4.34 2gviA1 TYR 126 HB2 0.03 -0.02 -0.09 -0.04 3.06 2.94 2gviA1 TYR 126 HB3 -0.07 0.02 -0.14 -0.04 2.98 2.75 2gviA1 TYR 126 HD2 0.06 0.10 0.03 -0.04 7.15 7.30 2gviA1 TYR 126 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 2gviA1 GLU 127 H 0.03 0.08 0.16 -0.55 8.60 8.33 2gviA1 GLU 127 HA -0.04 0.19 0.53 -0.75 4.29 4.22 2gviA1 GLU 127 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.08 2gviA1 GLU 127 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.98 2gviA1 GLU 127 HG2 -0.02 0.08 0.07 -0.04 2.34 2.43 2gviA1 GLU 127 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2gviA1 PRO 128 HA -0.11 0.08 0.37 -0.51 4.44 4.27 2gviA1 PRO 128 HB2 -0.51 -0.04 0.01 -0.04 2.28 1.70 2gviA1 PRO 128 HB3 0.02 0.26 0.08 -0.04 2.02 2.34 2gviA1 PRO 128 HG2 -0.92 0.03 0.02 -0.04 2.03 1.11 2gviA1 PRO 128 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 2gviA1 PRO 128 HD2 -0.24 0.08 0.18 -0.04 3.68 3.66 2gviA1 PRO 128 HD3 -0.11 0.21 0.21 -0.04 3.65 3.93 2gviA1 SER 129 H -0.06 0.10 -0.23 -0.55 8.46 7.73 2gviA1 SER 129 HA 0.03 0.07 0.41 -0.75 4.49 4.25 2gviA1 SER 129 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 2gviA1 SER 129 HB3 0.06 0.04 0.09 -0.04 3.93 4.08 2gviA1 GLU 130 H -0.04 0.41 -0.35 -0.55 8.60 8.07 2gviA1 GLU 130 HA -0.04 0.07 0.50 -0.75 4.29 4.07 2gviA1 GLU 130 HB2 0.05 0.08 -0.07 -0.04 2.09 2.10 2gviA1 GLU 130 HB3 0.05 -0.05 0.09 -0.04 1.99 2.05 2gviA1 GLU 130 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2gviA1 GLU 130 HG3 0.02 -0.03 0.05 -0.04 2.34 2.35 2gviA1 ILE 131 H -0.15 0.40 -0.33 -0.55 8.25 7.63 2gviA1 ILE 131 HA -0.73 0.08 0.55 -0.75 4.18 3.32 2gviA1 ILE 131 HB -0.17 0.15 0.11 -0.04 1.89 1.93 2gviA1 ILE 131 HG12 -0.68 -0.04 -0.11 -0.04 1.49 0.62 2gviA1 ILE 131 HG13 -0.28 0.07 -0.28 -0.04 1.21 0.67 2gviA1 ILE 131 HG23 -0.38 -0.00 -0.12 -0.04 0.93 0.39 2gviA1 ILE 131 HD13 -0.66 0.00 -0.11 -0.04 0.88 0.07 2gviA1 PRO 132 HA -0.10 0.12 0.47 -0.51 4.44 4.42 2gviA1 PRO 132 HB2 -0.05 -0.16 0.01 -0.04 2.28 2.04 2gviA1 PRO 132 HB3 -0.05 0.03 0.12 -0.04 2.02 2.07 2gviA1 PRO 132 HG2 -0.03 0.02 0.08 -0.04 2.03 2.07 2gviA1 PRO 132 HG3 -0.12 0.11 0.10 -0.04 2.03 2.07 2gviA1 PRO 132 HD2 -0.76 0.04 0.19 -0.04 3.68 3.10 2gviA1 PRO 132 HD3 -0.72 0.27 0.27 -0.04 3.65 3.44 2gviA1 ALA 133 H -0.03 0.19 0.20 -0.55 8.40 8.21 2gviA1 ALA 133 HA -0.01 0.12 0.40 -0.75 4.34 4.09 2gviA1 ALA 133 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2gviA1 GLY 134 H -0.01 0.10 -0.19 -0.55 8.43 7.79 2gviA1 GLY 134 HA2 0.00 0.06 0.41 -0.51 4.01 3.97 2gviA1 GLY 134 HA3 0.00 0.06 0.25 -0.51 4.01 3.81 2gviA1 ALA 135 H 0.00 0.43 -0.37 -0.55 8.40 7.92 2gviA1 ALA 135 HA 0.04 0.11 0.69 -0.75 4.34 4.43 2gviA1 ALA 135 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 2gviA1 ILE 136 H -0.01 0.27 -0.18 -0.55 8.25 7.78 2gviA1 ILE 136 HA -0.15 0.16 0.95 -0.75 4.18 4.39 2gviA1 ILE 136 HB 0.15 0.05 -0.16 -0.04 1.89 1.89 2gviA1 ILE 136 HG12 -0.13 0.07 -0.38 -0.04 1.49 1.01 2gviA1 ILE 136 HG13 -0.26 -0.05 -0.29 -0.04 1.21 0.57 2gviA1 ILE 136 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 2gviA1 ILE 136 HD13 -0.74 -0.02 -0.14 -0.04 0.88 -0.06 2gviA1 ASP 137 H -0.08 0.71 0.26 -0.55 8.40 8.74 2gviA1 ASP 137 HA -0.54 0.01 0.40 -0.75 4.63 3.75 2gviA1 ASP 137 HB2 0.01 0.08 0.09 -0.04 2.71 2.86 2gviA1 ASP 137 HB3 0.15 -0.04 0.01 -0.04 2.70 2.79 2gviA1 PRO 138 HA 0.03 0.04 0.48 -0.51 4.44 4.49 2gviA1 PRO 138 HB2 -0.04 0.11 -0.05 -0.04 2.28 2.25 2gviA1 PRO 138 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2gviA1 PRO 138 HG2 -0.02 0.22 0.07 -0.04 2.03 2.26 2gviA1 PRO 138 HG3 -0.00 -0.03 0.04 -0.04 2.03 2.00 2gviA1 PRO 138 HD2 -0.05 0.11 -0.39 -0.04 3.68 3.30 2gviA1 PRO 138 HD3 -0.03 0.06 0.07 -0.04 3.65 3.71 2gviA1 VAL 139 H -0.10 0.26 -0.42 -0.55 8.24 7.43 2gviA1 VAL 139 HA 0.09 0.07 0.45 -0.75 4.13 3.99 2gviA1 VAL 139 HB -0.20 0.13 0.13 -0.04 2.12 2.15 2gviA1 VAL 139 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2gviA1 VAL 139 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.72 2gviA1 LEU 140 H -0.25 0.48 -0.03 -0.55 8.37 8.02 2gviA1 LEU 140 HA -0.10 0.06 0.46 -0.75 4.35 4.02 2gviA1 LEU 140 HB2 -1.22 0.02 0.09 -0.04 1.64 0.49 2gviA1 LEU 140 HB3 -0.39 0.02 0.06 -0.04 1.64 1.29 2gviA1 LEU 140 HG -0.40 0.13 -0.06 -0.04 1.64 1.27 2gviA1 LEU 140 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.44 2gviA1 LEU 140 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.65 2gviA1 GLU 141 H -0.04 0.53 -0.16 -0.55 8.60 8.38 2gviA1 GLU 141 HA 0.20 -0.01 0.47 -0.75 4.29 4.21 2gviA1 GLU 141 HB2 0.11 0.07 0.14 -0.04 2.09 2.37 2gviA1 GLU 141 HB3 0.13 -0.02 -0.04 -0.04 1.99 2.02 2gviA1 GLU 141 HG2 0.34 0.11 0.03 -0.04 2.34 2.78 2gviA1 GLU 141 HG3 0.16 -0.04 -0.04 -0.04 2.34 2.38 2gviA1 TRP 142 H 0.25 0.50 -0.17 -0.55 7.97 8.00 2gviA1 TRP 142 HA 0.00 -0.01 0.43 -0.75 4.62 4.28 2gviA1 TRP 142 HB2 -0.03 -0.01 0.14 -0.04 3.23 3.29 2gviA1 TRP 142 HB3 -0.05 0.14 0.22 -0.04 3.23 3.51 2gviA1 TRP 142 HD1 -0.00 -0.03 0.01 -0.04 7.22 7.15 2gviA1 TRP 142 HE1 0.00 -0.03 -0.05 -0.04 10.20 10.09 2gviA1 TRP 142 HE3 -0.08 0.10 0.03 -0.04 7.59 7.60 2gviA1 TRP 142 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.29 2gviA1 TRP 142 HZ3 -0.34 -0.04 -0.01 -0.04 7.13 6.70 2gviA1 TRP 142 HH2 -0.71 0.05 -0.05 -0.04 7.19 6.44 2gviA1 ILE 143 H 0.05 0.56 -0.11 -0.55 8.25 8.20 2gviA1 ILE 143 HA -0.64 -0.02 0.37 -0.75 4.18 3.14 2gviA1 ILE 143 HB -0.06 0.08 0.17 -0.04 1.89 2.04 2gviA1 ILE 143 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.40 2gviA1 ILE 143 HG13 0.08 0.09 0.07 -0.04 1.21 1.41 2gviA1 ILE 143 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.63 2gviA1 ILE 143 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.83 2gviA1 SER 144 H -0.03 0.50 -0.17 -0.55 8.46 8.22 2gviA1 SER 144 HA -0.06 0.04 0.39 -0.75 4.49 4.10 2gviA1 SER 144 HB2 0.02 -0.14 -0.09 -0.04 3.95 3.70 2gviA1 SER 144 HB3 0.07 0.19 0.02 -0.04 3.93 4.17 2gviA1 SER 145 H -0.08 0.37 -0.41 -0.55 8.46 7.78 2gviA1 SER 145 HA -0.03 0.01 0.57 -0.75 4.49 4.29 2gviA1 SER 145 HB2 0.02 -0.13 0.10 -0.04 3.95 3.89 2gviA1 SER 145 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2gviA1 LEU 146 H -0.25 0.44 -0.26 -0.55 8.37 7.76 2gviA1 LEU 146 HA -0.14 -0.00 0.66 -0.75 4.35 4.11 2gviA1 LEU 146 HB2 -0.39 0.13 0.06 -0.04 1.64 1.40 2gviA1 LEU 146 HB3 -0.28 -0.09 0.01 -0.04 1.64 1.24 2gviA1 LEU 146 HG -0.72 0.29 0.02 -0.04 1.64 1.19 2gviA1 LEU 146 HD13 -0.77 -0.02 -0.08 -0.04 0.93 0.01 2gviA1 LEU 146 HD23 -0.11 -0.03 -0.07 -0.04 0.89 0.64 2gviA1 GLU 147 H -0.11 0.05 0.18 -0.55 8.60 8.17 2gviA1 GLU 147 HA -0.10 0.18 0.56 -0.75 4.29 4.18 2gviA1 GLU 147 HB2 -0.07 -0.11 0.08 -0.04 2.09 1.95 2gviA1 GLU 147 HB3 -0.06 -0.06 0.13 -0.04 1.99 1.96 2gviA1 GLU 147 HG2 -0.05 0.06 0.08 -0.04 2.34 2.40 2gviA1 GLU 147 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 2gviA1 ASP 148 H -0.15 0.19 0.16 -0.55 8.40 8.05 2gviA1 ASP 148 HA -0.24 0.13 0.34 -0.75 4.63 4.11 2gviA1 ASP 148 HB2 -0.44 -0.05 0.13 -0.04 2.71 2.30 2gviA1 ASP 148 HB3 -1.64 0.04 -0.01 -0.04 2.70 1.05 2gviA1 GLU 149 H -0.13 0.04 -0.18 -0.55 8.60 7.79 2gviA1 GLU 149 HA 0.02 0.25 0.44 -0.75 4.29 4.25 2gviA1 GLU 149 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 2gviA1 GLU 149 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 2gviA1 GLU 149 HG2 0.08 0.07 0.10 -0.04 2.34 2.55 2gviA1 GLU 149 HG3 0.07 -0.02 0.02 -0.04 2.34 2.36 2gviA1 GLU 150 H -0.14 0.23 -0.37 -0.55 8.60 7.78 2gviA1 GLU 150 HA -0.05 0.07 0.57 -0.75 4.29 4.13 2gviA1 GLU 150 HB2 -0.17 0.14 0.08 -0.04 2.09 2.10 2gviA1 GLU 150 HB3 -0.06 -0.00 0.06 -0.04 1.99 1.96 2gviA1 GLU 150 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 2gviA1 GLU 150 HG3 -0.06 -0.12 0.05 -0.04 2.34 2.17 2gviA1 ILE 151 H -0.42 0.29 -0.21 -0.55 8.25 7.36 2gviA1 ILE 151 HA -0.67 0.09 0.78 -0.75 4.18 3.63 2gviA1 ILE 151 HB -1.66 0.06 0.05 -0.04 1.89 0.31 2gviA1 ILE 151 HG12 -1.08 -0.03 -0.07 -0.04 1.49 0.26 2gviA1 ILE 151 HG13 -0.61 0.03 -0.11 -0.04 1.21 0.49 2gviA1 ILE 151 HG23 -1.93 -0.03 -0.06 -0.04 0.93 -1.13 2gviA1 ILE 151 HD13 -0.60 0.03 -0.08 -0.04 0.88 0.19 2gviA1 PHE 152 H -0.26 0.57 0.18 -0.55 8.34 8.28 2gviA1 PHE 152 HA -0.03 0.21 1.22 -0.75 4.62 5.27 2gviA1 PHE 152 HB2 0.03 -0.04 -0.11 -0.04 3.15 2.99 2gviA1 PHE 152 HB3 0.19 0.06 0.00 -0.04 3.06 3.27 2gviA1 PHE 152 HD2 -0.27 0.03 -0.18 -0.04 7.28 6.82 2gviA1 PHE 152 HE2 -0.10 0.01 -0.18 -0.04 7.38 7.07 2gviA1 PHE 152 HZ -0.12 -0.07 -0.26 -0.04 7.32 6.82 2gviA1 GLU 153 H 0.30 0.56 0.40 -0.55 8.60 9.31 2gviA1 GLU 153 HA 0.20 0.16 0.84 -0.75 4.29 4.74 2gviA1 GLU 153 HB2 0.20 -0.05 0.04 -0.04 2.09 2.25 2gviA1 GLU 153 HB3 0.09 0.02 0.10 -0.04 1.99 2.16 2gviA1 GLU 153 HG2 0.09 0.02 0.00 -0.04 2.34 2.41 2gviA1 GLU 153 HG3 0.12 0.01 -0.26 -0.04 2.34 2.17 2gviA1 TYR 154 H -0.03 0.26 0.24 -0.55 8.29 8.20 2gviA1 TYR 154 HA 0.05 0.28 0.78 -0.75 4.56 4.91 2gviA1 TYR 154 HB2 -0.08 0.10 0.13 -0.04 3.06 3.16 2gviA1 TYR 154 HB3 -0.03 -0.02 -0.16 -0.04 2.98 2.72 2gviA1 TYR 154 HD2 0.02 -0.01 -0.21 -0.04 7.15 6.91 2gviA1 TYR 154 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 2gviA1 ARG 155 H 0.14 0.61 0.37 -0.55 8.46 9.03 2gviA1 ARG 155 HA -0.07 0.07 0.41 -0.75 4.34 3.99 2gviA1 ARG 155 HB2 -0.03 0.02 0.17 -0.04 1.90 2.03 2gviA1 ARG 155 HB3 -0.05 0.08 -0.01 -0.04 1.80 1.77 2gviA1 ARG 155 HG2 0.01 -0.05 -0.11 -0.04 1.67 1.49 2gviA1 ARG 155 HG3 0.01 0.02 -0.37 -0.04 1.67 1.28 2gviA1 GLU 156 H 0.04 0.13 0.17 -0.55 8.60 8.40 2gviA1 GLU 156 HA 0.04 0.32 0.94 -0.75 4.29 4.83 2gviA1 GLU 156 HB2 0.04 -0.08 0.10 -0.04 2.09 2.11 2gviA1 GLU 156 HB3 0.04 0.08 -0.02 -0.04 1.99 2.04 2gviA1 GLU 156 HG2 0.05 0.11 -0.03 -0.04 2.34 2.43 2gviA1 GLU 156 HG3 0.11 -0.09 -0.00 -0.04 2.34 2.32 2gviA1 ILE 157 H 0.00 0.74 0.26 -0.55 8.25 8.70 2gviA1 ILE 157 HA 0.03 0.09 0.73 -0.75 4.18 4.27 2gviA1 ILE 157 HB -0.03 -0.01 0.06 -0.04 1.89 1.87 2gviA1 ILE 157 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 2gviA1 ILE 157 HG13 -0.04 0.03 -0.26 -0.04 1.21 0.91 2gviA1 ILE 157 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.87 2gviA1 ILE 157 HD13 -0.16 -0.00 -0.15 -0.04 0.88 0.52 2gviA1 ASP 158 H 0.04 0.11 0.13 -0.55 8.40 8.14 2gviA1 ASP 158 HA 0.05 0.17 0.53 -0.75 4.63 4.63 2gviA1 ASP 158 HB2 0.03 -0.07 0.15 -0.04 2.71 2.79 2gviA1 ASP 158 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 2gviA1 GLY 159 H 0.05 0.05 0.04 -0.55 8.43 8.02 2gviA1 GLY 159 HA2 0.04 0.22 0.57 -0.51 4.01 4.34 2gviA1 GLY 159 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 2gviA1 PHE 160 H 0.16 0.15 -0.52 -0.55 8.34 7.58 2gviA1 PHE 160 HA -0.09 0.04 0.36 -0.75 4.62 4.17 2gviA1 PHE 160 HB2 -0.08 -0.09 -0.04 -0.04 3.15 2.91 2gviA1 PHE 160 HB3 -0.19 0.02 0.03 -0.04 3.06 2.88 2gviA1 PHE 160 HD2 -0.59 -0.03 -0.21 -0.04 7.28 6.40 2gviA1 PHE 160 HE2 -0.19 -0.01 -0.19 -0.04 7.38 6.96 2gviA1 PHE 160 HZ -0.18 -0.01 -0.16 -0.04 7.32 6.93 2gviA1 THR 161 H -0.71 0.25 0.22 -0.55 8.28 7.49 2gviA1 THR 161 HA -0.26 0.16 0.71 -0.75 4.39 4.24 2gviA1 THR 161 HB -0.12 -0.03 -0.03 -0.04 4.32 4.10 2gviA1 THR 161 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.95 2gviA1 PHE 162 H -0.04 0.31 0.03 -0.55 8.34 8.08 2gviA1 PHE 162 HA -0.26 0.07 0.56 -0.75 4.62 4.24 2gviA1 PHE 162 HB2 -0.37 0.07 -0.21 -0.04 3.15 2.61 2gviA1 PHE 162 HB3 -0.06 -0.02 -0.14 -0.04 3.06 2.79 2gviA1 PHE 162 HD2 -0.18 -0.00 -0.13 -0.04 7.28 6.92 2gviA1 PHE 162 HE2 -0.31 0.02 -0.15 -0.04 7.38 6.90 2gviA1 PHE 162 HZ -0.05 -0.00 -0.17 -0.04 7.32 7.06 2gviA1 GLU 163 H -0.54 0.20 0.06 -0.55 8.60 7.78 2gviA1 GLU 163 HA -0.36 0.21 0.86 -0.75 4.29 4.24 2gviA1 GLU 163 HB2 -0.20 0.08 0.05 -0.04 2.09 1.98 2gviA1 GLU 163 HB3 -0.18 -0.05 -0.01 -0.04 1.99 1.70 2gviA1 PRO 164 HA -0.54 0.06 0.49 -0.51 4.44 3.94 2gviA1 PRO 164 HB2 -0.01 0.12 0.04 -0.04 2.28 2.39 2gviA1 PRO 164 HB3 -0.17 0.05 0.05 -0.04 2.02 1.91 2gviA1 PRO 164 HG2 -0.08 0.02 -0.08 -0.04 2.03 1.85 2gviA1 PRO 164 HG3 0.01 0.08 0.02 -0.04 2.03 2.09 2gviA1 PRO 164 HD2 -0.24 0.03 0.18 -0.04 3.68 3.61 2gviA1 PRO 164 HD3 -0.57 0.18 0.08 -0.04 3.65 3.30 2gviA1 VAL 165 H -0.07 0.11 0.12 -0.55 8.24 7.85 2gviA1 VAL 165 HA -0.08 0.01 0.38 -0.75 4.13 3.68 2gviA1 VAL 165 HB -0.02 0.01 0.09 -0.04 2.12 2.15 2gviA1 VAL 165 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 2gviA1 VAL 165 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.96 2gviA1 LYS 166 H -0.06 0.07 0.17 -0.55 8.42 8.05 2gviA1 LYS 166 HA -0.04 0.08 0.56 -0.75 4.32 4.15 2gviA1 LYS 166 HB2 -0.05 0.03 0.13 -0.04 1.87 1.94 2gviA1 LYS 166 HB3 -0.04 -0.05 0.15 -0.04 1.79 1.82 2gviA1 LYS 166 HG2 -0.03 0.02 -0.25 -0.04 1.46 1.16 2gviA1 LYS 166 HG3 -0.03 0.02 0.04 -0.04 1.46 1.44 2gviA1 LYS 166 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2gviA1 LYS 166 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 2gviA1 LYS 166 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2gviA1 LYS 166 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2gviA1 LYS 167 H -0.04 0.15 0.20 -0.55 8.42 8.18 2gviA1 LYS 167 HA -0.06 0.16 0.81 -0.75 4.32 4.47 2gviA1 LYS 167 HB2 -0.06 -0.00 0.06 -0.04 1.87 1.83 2gviA1 LYS 167 HB3 -0.08 -0.05 -0.02 -0.04 1.79 1.61 2gviA1 LYS 167 HG2 -0.07 -0.01 -0.14 -0.04 1.46 1.20 2gviA1 LYS 167 HG3 -0.04 0.19 -0.07 -0.04 1.46 1.50 2gviA1 LYS 167 HD2 -0.09 -0.05 -0.04 -0.04 1.69 1.47 2gviA1 LYS 167 HD3 -0.05 0.04 -0.04 -0.04 1.68 1.59 2gviA1 LYS 167 HE2 -0.04 0.07 0.01 -0.04 2.99 2.98 2gviA1 LYS 167 HE3 -0.10 -0.09 -0.02 -0.04 2.99 2.73 2gviA1 ASN 168 H -0.06 0.28 0.17 -0.55 8.53 8.37 2gviA1 ASN 168 HA -0.01 0.10 0.78 -0.75 4.76 4.89 2gviA1 ASN 168 HB2 -0.01 0.13 -0.19 -0.04 2.88 2.77 2gviA1 ASN 168 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 2gviA1 ASN 168 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 2gviA1 ASN 168 HD22 0.01 0.08 -0.06 -0.04 7.74 7.72 2gviA1 GLY 169 H 0.02 0.16 0.15 -0.55 8.43 8.21 2gviA1 GLY 169 HA2 0.19 0.19 0.73 -0.51 4.01 4.61 2gviA1 GLY 169 HA3 0.07 0.05 0.31 -0.51 4.01 3.93 2gviA1 ALA 170 H 0.06 0.01 -0.03 -0.55 8.40 7.89 2gviA1 ALA 170 HA -0.02 0.11 0.51 -0.75 4.34 4.19 2gviA1 ALA 170 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2gviA1 LYS 171 H -0.10 0.25 0.24 -0.55 8.42 8.26 2gviA1 LYS 171 HA -0.10 0.15 0.85 -0.75 4.32 4.47 2gviA1 LYS 171 HB2 -0.38 -0.00 -0.04 -0.04 1.87 1.41 2gviA1 LYS 171 HB3 -0.27 -0.06 -0.18 -0.04 1.79 1.24 2gviA1 LYS 171 HG2 -0.91 -0.01 -0.29 -0.04 1.46 0.21 2gviA1 LYS 171 HG3 -0.29 0.14 -0.27 -0.04 1.46 1.00 2gviA1 LYS 171 HD2 -0.47 -0.04 -0.07 -0.04 1.69 1.07 2gviA1 LYS 171 HD3 -0.57 -0.02 -0.12 -0.04 1.68 0.93 2gviA1 LYS 171 HE2 -0.16 0.11 -0.02 -0.04 2.99 2.88 2gviA1 LYS 171 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.78 2gviA1 VAL 172 H 0.02 0.68 0.28 -0.55 8.24 8.67 2gviA1 VAL 172 HA 0.10 0.00 0.69 -0.75 4.13 4.16 2gviA1 VAL 172 HB 0.04 0.00 0.03 -0.04 2.12 2.14 2gviA1 VAL 172 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 2gviA1 VAL 172 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 2gviA1 ARG 173 H 0.10 0.18 0.07 -0.55 8.46 8.26 2gviA1 ARG 173 HA -0.03 0.00 0.25 -0.75 4.34 3.81 2gviA1 ARG 173 HB2 -0.03 0.00 0.07 -0.04 1.90 1.90 2gviA1 ARG 173 HB3 -0.09 0.00 -0.10 -0.04 1.80 1.57 2gviA1 ARG 173 HG2 -0.55 0.08 -0.06 -0.04 1.67 1.10 2gviA1 ARG 173 HG3 -0.09 0.00 -0.02 -0.04 1.67 1.51 2gviA1 ARG 173 HD2 -0.08 0.00 0.01 -0.04 3.22 3.10 2gviA1 ARG 173 HD3 -0.18 0.09 0.02 -0.04 3.22 3.11 2gviA1 CYS 174 H -0.01 0.59 -0.00 -0.55 8.50 8.53 2gviA1 CYS 174 HA 0.01 0.18 0.41 -0.75 4.58 4.43 2gviA1 CYS 174 HB2 0.02 0.12 0.12 -0.04 2.97 3.19 2gviA1 CYS 174 HB3 -0.00 -0.13 0.14 -0.04 2.97 2.94 2gviA1 ASP 175 H 0.01 0.70 0.38 -0.55 8.40 8.94 2gviA1 ASP 175 HA -0.00 0.10 0.33 -0.75 4.63 4.31 2gviA1 ASP 175 HB2 0.01 0.11 0.10 -0.04 2.71 2.89 2gviA1 ASP 175 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 2gviA1 VAL 176 H 0.01 -0.13 -0.23 -0.55 8.24 7.34 2gviA1 VAL 176 HA -0.00 0.24 0.70 -0.75 4.13 4.32 2gviA1 VAL 176 HB 0.01 -0.20 0.11 -0.04 2.12 2.01 2gviA1 VAL 176 HG13 0.00 0.03 -0.11 -0.04 0.97 0.86 2gviA1 VAL 176 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2gviA1 CYS 177 H 0.00 -0.08 0.04 -0.55 8.50 7.92 2gviA1 CYS 177 HA -0.01 0.28 0.74 -0.75 4.58 4.85 2gviA1 CYS 177 HB2 -0.00 0.08 0.13 -0.04 2.97 3.13 2gviA1 CYS 177 HB3 0.01 0.02 0.06 -0.04 2.97 3.02 2gviA1 GLY 178 H -0.02 0.28 -0.22 -0.55 8.43 7.92 2gviA1 GLY 178 HA2 -0.06 0.14 0.23 -0.51 4.01 3.81 2gviA1 GLY 178 HA3 -0.06 0.13 0.38 -0.51 4.01 3.95 2gviA1 GLU 179 H -0.03 -0.02 -0.44 -0.55 8.60 7.56 2gviA1 GLU 179 HA -0.11 0.11 0.43 -0.75 4.29 3.97 2gviA1 GLU 179 HB2 0.00 -0.12 0.02 -0.04 2.09 1.95 2gviA1 GLU 179 HB3 0.01 0.13 0.00 -0.04 1.99 2.08 2gviA1 GLU 179 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 2gviA1 GLU 179 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.28 2gviA1 TYR 180 H -0.11 0.15 0.16 -0.55 8.29 7.94 2gviA1 TYR 180 HA -0.06 0.02 0.34 -0.75 4.56 4.12 2gviA1 TYR 180 HB2 -0.08 0.01 0.09 -0.04 3.06 3.04 2gviA1 TYR 180 HB3 -0.15 0.00 -0.15 -0.04 2.98 2.64 2gviA1 TYR 180 HD2 -0.05 -0.05 -0.19 -0.04 7.15 6.81 2gviA1 TYR 180 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 2gviA1 THR 181 H 0.08 0.60 0.29 -0.55 8.28 8.71 2gviA1 THR 181 HA 0.03 0.14 0.80 -0.75 4.39 4.60 2gviA1 THR 181 HB 0.04 0.00 -0.01 -0.04 4.32 4.32 2gviA1 THR 181 HG23 0.07 0.04 -0.17 -0.04 1.22 1.12 2gviA1 TYR 182 H 0.12 0.17 0.09 -0.55 8.29 8.12 2gviA1 TYR 182 HA 0.00 0.21 0.61 -0.75 4.56 4.63 2gviA1 TYR 182 HB2 0.01 -0.04 0.16 -0.04 3.06 3.15 2gviA1 TYR 182 HB3 -0.00 0.00 0.06 -0.04 2.98 3.00 2gviA1 TYR 182 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 2gviA1 TYR 182 HE2 -0.01 0.03 0.02 -0.04 6.85 6.84 2gviA1 GLU 183 H 0.08 0.57 0.23 -0.55 8.60 8.93 2gviA1 GLU 183 HA 0.04 0.03 0.32 -0.75 4.29 3.92 2gviA1 GLU 183 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 2gviA1 GLU 183 HB3 0.02 0.05 -0.13 -0.04 1.99 1.89 2gviA1 GLU 183 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 2gviA1 GLU 183 HG3 0.02 -0.04 -0.33 -0.04 2.34 1.95 2gviA1 ALA 184 H 0.08 0.11 -0.23 -0.55 8.40 7.81 2gviA1 ALA 184 HA 0.02 0.08 0.38 -0.75 4.34 4.07 2gviA1 ALA 184 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2gviA1 ASP 185 H 0.08 0.35 -0.42 -0.55 8.40 7.85 2gviA1 ASP 185 HA 0.03 0.20 0.77 -0.75 4.63 4.87 2gviA1 ASP 185 HB2 0.09 -0.00 0.01 -0.04 2.71 2.76 2gviA1 ASP 185 HB3 0.06 -0.06 0.13 -0.04 2.70 2.79 2gviA1 ALA 186 H 0.03 0.33 -0.18 -0.55 8.40 8.03 2gviA1 ALA 186 HA 0.01 -0.04 0.48 -0.75 4.34 4.04 2gviA1 ALA 186 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.34 2gviA1 LYS 187 H -0.06 0.69 0.36 -0.55 8.42 8.85 2gviA1 LYS 187 HA -0.20 0.16 0.79 -0.75 4.32 4.32 2gviA1 LYS 187 HB2 -0.30 0.01 0.00 -0.04 1.87 1.54 2gviA1 LYS 187 HB3 -0.91 0.03 0.01 -0.04 1.79 0.88 2gviA1 LYS 187 HG2 -0.16 0.01 -0.08 -0.04 1.46 1.20 2gviA1 LYS 187 HG3 -0.58 -0.06 -0.03 -0.04 1.46 0.75 2gviA1 LYS 187 HD2 -0.25 0.07 0.00 -0.04 1.69 1.47 2gviA1 LYS 187 HD3 -0.09 0.00 -0.04 -0.04 1.68 1.51 2gviA1 LYS 187 HE2 -0.91 -0.02 -0.01 -0.04 2.99 2.01 2gviA1 LYS 187 HE3 -1.04 0.01 0.02 -0.04 2.99 1.94 2gviA1 LEU 188 H -0.17 0.20 0.12 -0.55 8.37 7.97 2gviA1 LEU 188 HA -0.02 0.28 0.78 -0.75 4.35 4.64 2gviA1 LEU 188 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 2gviA1 LEU 188 HB3 -0.01 -0.14 -0.10 -0.04 1.64 1.35 2gviA1 LEU 188 HG -0.04 0.04 -0.20 -0.04 1.64 1.40 2gviA1 LEU 188 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.81 2gviA1 LEU 188 HD23 -0.01 0.01 -0.30 -0.04 0.89 0.55 2gviA1 LEU 189 H 0.04 0.66 0.09 -0.55 8.37 8.60 2gviA1 LEU 189 HA 0.13 0.13 0.80 -0.75 4.35 4.66 2gviA1 LEU 189 HB2 0.25 0.02 -0.12 -0.04 1.64 1.75 2gviA1 LEU 189 HB3 0.08 0.01 0.09 -0.04 1.64 1.77 2gviA1 LEU 189 HG 0.02 -0.01 -0.13 -0.04 1.64 1.48 2gviA1 LEU 189 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2gviA1 LEU 189 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2gviA1 ASN 190 H 0.04 0.19 0.02 -0.55 8.53 8.23 2gviA1 ASN 190 HA 0.02 0.03 0.32 -0.75 4.76 4.37 2gviA1 ASN 190 HB2 0.01 0.16 0.05 -0.04 2.88 3.06 2gviA1 ASN 190 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 2gviA1 ASN 190 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2gviA1 ASN 190 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 2gviA1 GLY 191 H 0.01 0.04 -0.21 -0.55 8.43 7.73 2gviA1 GLY 191 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 2gviA1 GLY 191 HA3 0.01 0.10 0.29 -0.51 4.01 3.89 2gviA1 LYS 192 H 0.02 0.25 -0.51 -0.55 8.42 7.62 2gviA1 LYS 192 HA 0.01 0.21 0.89 -0.75 4.32 4.68 2gviA1 LYS 192 HB2 0.01 0.06 0.03 -0.04 1.87 1.93 2gviA1 LYS 192 HB3 0.01 -0.00 0.04 -0.04 1.79 1.79 2gviA1 LYS 192 HG2 0.01 0.02 -0.08 -0.04 1.46 1.36 2gviA1 LYS 192 HG3 0.01 0.14 -0.17 -0.04 1.46 1.40 2gviA1 LYS 192 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2gviA1 LYS 192 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2gviA1 PRO 193 HA -0.00 0.30 0.62 -0.51 4.44 4.85 2gviA1 PRO 193 HB2 0.01 -0.03 -0.10 -0.04 2.28 2.12 2gviA1 PRO 193 HB3 0.01 0.04 0.00 -0.04 2.02 2.03 2gviA1 PRO 193 HG2 0.01 0.09 0.12 -0.04 2.03 2.22 2gviA1 PRO 193 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2gviA1 PRO 193 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 2gviA1 PRO 193 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 2gviA1 VAL 194 H 0.00 0.83 0.37 -0.55 8.24 8.89 2gviA1 VAL 194 HA 0.03 -0.15 0.85 -0.75 4.13 4.11 2gviA1 VAL 194 HB 0.09 0.06 -0.04 -0.04 2.12 2.19 2gviA1 VAL 194 HG13 0.08 0.06 -0.20 -0.04 0.97 0.86 2gviA1 VAL 194 HG23 0.04 0.01 -0.28 -0.04 0.95 0.68 2gviA1 CYS 195 H 0.04 -0.00 0.16 -0.55 8.50 8.14 2gviA1 CYS 195 HA 0.04 0.19 0.56 -0.75 4.58 4.62 2gviA1 CYS 195 HB2 0.06 0.09 0.13 -0.04 2.97 3.21 2gviA1 CYS 195 HB3 0.04 0.03 0.11 -0.04 2.97 3.12 2gviA1 LYS 196 H 0.09 0.24 0.20 -0.55 8.42 8.39 2gviA1 LYS 196 HA 0.14 0.08 0.40 -0.75 4.32 4.18 2gviA1 LYS 196 HB2 0.15 0.01 0.18 -0.04 1.87 2.17 2gviA1 LYS 196 HB3 0.35 0.01 0.04 -0.04 1.79 2.16 2gviA1 LYS 196 HG2 0.22 -0.02 0.06 -0.04 1.46 1.69 2gviA1 LYS 196 HG3 0.09 0.21 0.17 -0.04 1.46 1.89 2gviA1 LYS 196 HD2 0.10 -0.04 0.08 -0.04 1.69 1.78 2gviA1 LYS 196 HD3 0.16 -0.03 0.04 -0.04 1.68 1.81 2gviA1 LYS 196 HE2 0.08 -0.02 0.02 -0.04 2.99 3.04 2gviA1 LYS 196 HE3 0.06 0.22 0.11 -0.04 2.99 3.34 2gviA1 PRO 197 HA 0.14 0.11 0.44 -0.51 4.44 4.63 2gviA1 PRO 197 HB2 0.07 -0.02 -0.02 -0.04 2.28 2.27 2gviA1 PRO 197 HB3 0.07 0.09 0.05 -0.04 2.02 2.18 2gviA1 PRO 197 HG2 0.07 0.06 0.04 -0.04 2.03 2.16 2gviA1 PRO 197 HG3 0.08 0.10 0.06 -0.04 2.03 2.23 2gviA1 PRO 197 HD2 0.09 -0.02 -0.01 -0.04 3.68 3.70 2gviA1 PRO 197 HD3 0.11 0.14 0.15 -0.04 3.65 4.01 2gviA1 ASP 198 H 0.08 0.08 -0.34 -0.55 8.40 7.67 2gviA1 ASP 198 HA 0.04 0.10 0.58 -0.75 4.63 4.60 2gviA1 ASP 198 HB2 0.05 -0.05 0.06 -0.04 2.71 2.73 2gviA1 ASP 198 HB3 0.03 0.05 0.02 -0.04 2.70 2.75 2gviA1 TYR 199 H 0.13 0.36 -0.16 -0.55 8.29 8.08 2gviA1 TYR 199 HA -0.10 0.05 0.48 -0.75 4.56 4.24 2gviA1 TYR 199 HB2 -0.15 -0.04 -0.09 -0.04 3.06 2.75 2gviA1 TYR 199 HB3 -0.33 0.00 0.13 -0.04 2.98 2.74 2gviA1 TYR 199 HD2 -0.93 -0.02 -0.18 -0.04 7.15 5.98 2gviA1 TYR 199 HE2 -0.23 0.01 -0.04 -0.04 6.85 6.54 2gviA1 TYR 200 H 0.18 0.60 0.09 -0.55 8.29 8.61 2gviA1 TYR 200 HA -0.03 0.08 0.43 -0.75 4.56 4.28 2gviA1 TYR 200 HB2 0.08 0.01 0.03 -0.04 3.06 3.14 2gviA1 TYR 200 HB3 0.06 -0.02 0.03 -0.04 2.98 3.00 2gviA1 TYR 200 HD2 0.12 0.02 0.01 -0.04 7.15 7.27 2gviA1 TYR 200 HE2 0.11 -0.01 0.00 -0.04 6.85 6.91 2gviA1 GLY 201 H 0.09 0.24 -0.41 -0.55 8.43 7.81 2gviA1 GLY 201 HA2 0.04 0.13 0.58 -0.51 4.01 4.25 2gviA1 GLY 201 HA3 0.05 0.04 0.17 -0.51 4.01 3.76