============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 3 1.000 -25.241 1.689 1.636 -99.200 -91.000 HIS 7 0.900 -17.980 -7.398 -3.879 -99.200 -91.000 HIS 28 0.900 15.985 -0.190 -0.920 -99.200 -91.000 HIS 33 0.900 21.898 -3.595 3.192 -99.200 -91.000 PHE 47 1.000 1.238 -2.381 5.563 -99.200 -91.000 PHE 52 1.000 5.023 3.134 -7.600 -99.200 -91.000 TRP 53 1.040 6.829 6.888 -7.737 -99.200 -91.000 TRP6 53 1.020 6.459 8.682 -9.205 -99.200 -91.000 PHE 59 1.000 4.763 0.934 3.910 -99.200 -91.000 TRP 60 1.040 13.269 4.302 1.826 -99.200 -91.000 TRP6 60 1.020 12.529 4.683 -0.370 -99.200 -91.000 TYR 66 0.840 17.443 -6.855 6.431 -99.200 -91.000 TYR 72 0.840 1.303 -1.571 -10.839 -99.200 -91.000 TYR 76 0.840 -8.811 -13.671 -13.453 -99.200 -91.000 TYR 82 0.840 1.036 4.585 -15.738 -99.200 -91.000 HIS 92 0.900 -3.768 -7.219 -10.378 -99.200 -91.000 TYR 100 0.840 7.402 -6.370 9.691 -99.200 -91.000 TYR 107 0.840 1.360 -7.124 15.242 -99.200 -91.000 PHE 114 1.000 -2.084 1.635 5.496 -99.200 -91.000 TRP 115 1.040 -3.598 2.903 11.188 -99.200 -91.000 TRP6 115 1.020 -2.865 2.354 13.350 -99.200 -91.000 HIS 118 0.900 -3.753 8.055 1.925 -99.200 -91.000 HIS 130 0.900 -9.216 11.424 -11.096 -99.200 -91.000 TYR 134 0.840 -3.039 6.669 -7.837 -99.200 -91.000 TYR 139 0.840 -3.772 -7.029 -0.703 -99.200 -91.000 PHE 156 1.000 -10.000 5.682 10.018 -99.200 -91.000 HIS 168 0.900 -18.370 3.097 3.564 -99.200 -91.000 PHE 179 1.000 4.633 -8.041 -3.997 -99.200 -91.000 TYR 180 0.840 3.908 -10.902 -11.936 -99.200 -91.000 TYR 181 0.840 9.144 -7.860 -6.068 -99.200 -91.000 HIS 186 0.900 6.924 3.176 -12.655 -99.200 -91.000 TYR 189 0.840 9.554 8.734 -9.413 -99.200 -91.000 HIS 191 0.900 17.015 5.267 -5.339 -99.200 -91.000 TYR 195 0.840 11.611 16.781 -8.985 -99.200 -91.000 TYR 197 0.840 2.546 13.929 -6.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gt3A4 SER 1 H 0.05 0.00 0.10 -0.55 8.46 8.06 2gt3A4 SER 1 HA 0.08 -0.03 0.18 -0.75 4.49 3.96 2gt3A4 SER 1 HB3 0.23 -0.26 0.10 -0.04 3.93 3.96 2gt3A4 SER 1 HB2 0.20 0.08 0.08 -0.04 3.95 4.27 2gt3A4 LEU 2 H 0.12 0.12 0.09 -0.55 8.37 8.15 2gt3A4 LEU 2 HA 0.01 0.27 0.85 -0.75 4.35 4.74 2gt3A4 LEU 2 HB3 -0.09 0.00 0.16 -0.04 1.64 1.67 2gt3A4 LEU 2 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 2gt3A4 LEU 2 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2gt3A4 LEU 2 HD23 -0.02 0.01 0.05 -0.04 0.89 0.88 2gt3A4 LEU 2 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2gt3A4 PHE 3 H 0.25 0.10 -0.20 -0.55 8.34 7.93 2gt3A4 PHE 3 HA 0.00 0.15 0.88 -0.75 4.62 4.90 2gt3A4 PHE 3 HB3 -0.17 0.03 0.04 -0.04 3.06 2.91 2gt3A4 PHE 3 HD2 -0.05 -0.06 -0.01 -0.04 7.28 7.11 2gt3A4 PHE 3 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.31 2gt3A4 PHE 3 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2gt3A4 PHE 3 HB2 -0.04 -0.04 0.14 -0.04 3.15 3.17 2gt3A4 ASP 4 H 0.05 0.22 -0.01 -0.55 8.40 8.12 2gt3A4 ASP 4 HA 0.16 0.27 0.83 -0.75 4.63 5.13 2gt3A4 ASP 4 HB3 -0.02 0.01 0.14 -0.04 2.70 2.78 2gt3A4 ASP 4 HB2 0.03 0.07 -0.21 -0.04 2.71 2.56 2gt3A4 LYS 5 H 0.16 0.20 -0.10 -0.55 8.42 8.13 2gt3A4 LYS 5 HA 0.09 0.17 0.68 -0.75 4.32 4.51 2gt3A4 LYS 5 HB3 0.10 0.06 0.21 -0.04 1.79 2.11 2gt3A4 LYS 5 HG3 0.08 0.04 0.01 -0.04 1.46 1.55 2gt3A4 LYS 5 HD3 0.31 0.01 0.02 -0.04 1.68 1.98 2gt3A4 LYS 5 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2gt3A4 LYS 5 HB2 0.15 -0.01 0.10 -0.04 1.87 2.07 2gt3A4 LYS 5 HG2 0.09 0.04 0.05 -0.04 1.46 1.59 2gt3A4 LYS 5 HD2 0.04 -0.10 -0.01 -0.04 1.69 1.58 2gt3A4 LYS 5 HE2 0.12 0.01 0.01 -0.04 2.99 3.10 2gt3A4 LYS 6 H 0.03 0.15 -0.90 -0.55 8.42 7.15 2gt3A4 LYS 6 HA 0.07 0.15 0.53 -0.75 4.32 4.31 2gt3A4 LYS 6 HB3 0.04 0.05 0.11 -0.04 1.79 1.95 2gt3A4 LYS 6 HG3 0.09 0.16 0.01 -0.04 1.46 1.67 2gt3A4 LYS 6 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 2gt3A4 LYS 6 HE3 0.11 -0.10 -0.25 -0.04 2.99 2.71 2gt3A4 LYS 6 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 2gt3A4 LYS 6 HG2 0.13 -0.20 -0.16 -0.04 1.46 1.20 2gt3A4 LYS 6 HD2 0.10 -0.02 0.00 -0.04 1.69 1.73 2gt3A4 LYS 6 HE2 0.08 0.08 -0.11 -0.04 2.99 3.00 2gt3A4 HIS 7 H 0.09 -0.00 -0.59 -0.55 8.41 7.36 2gt3A4 HIS 7 HA 0.03 0.01 0.40 -0.75 4.63 4.31 2gt3A4 HIS 7 HB3 0.02 0.05 0.00 -0.04 3.20 3.22 2gt3A4 HIS 7 HD2 0.01 0.06 0.02 -0.04 6.97 7.01 2gt3A4 HIS 7 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 2gt3A4 HIS 7 HB2 0.03 -0.06 0.10 -0.04 3.26 3.29 2gt3A4 LEU 8 H 0.13 0.10 0.26 -0.55 8.37 8.31 2gt3A4 LEU 8 HA 0.07 0.05 0.46 -0.75 4.35 4.17 2gt3A4 LEU 8 HB3 0.06 0.08 0.08 -0.04 1.64 1.82 2gt3A4 LEU 8 HG 0.06 0.08 0.02 -0.04 1.64 1.76 2gt3A4 LEU 8 HD13 0.05 -0.04 0.09 -0.04 0.93 1.00 2gt3A4 LEU 8 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 2gt3A4 LEU 8 HB2 0.07 0.04 0.19 -0.04 1.64 1.90 2gt3A4 VAL 9 H 0.05 0.06 0.13 -0.55 8.24 7.93 2gt3A4 VAL 9 HA 0.02 -0.01 0.33 -0.75 4.13 3.72 2gt3A4 VAL 9 HB 0.04 0.06 0.14 -0.04 2.12 2.32 2gt3A4 VAL 9 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 2gt3A4 VAL 9 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2gt3A4 SER 10 H -0.01 0.02 0.14 -0.55 8.46 8.06 2gt3A4 SER 10 HA -0.04 0.26 0.50 -0.75 4.49 4.46 2gt3A4 SER 10 HB3 -0.07 -0.25 0.05 -0.04 3.93 3.61 2gt3A4 SER 10 HB2 -0.05 0.02 0.15 -0.04 3.95 4.03 2gt3A4 PRO 11 HA -0.06 0.11 0.54 -0.51 4.44 4.52 2gt3A4 PRO 11 HB3 -0.27 0.06 0.06 -0.04 2.02 1.83 2gt3A4 PRO 11 HG3 -0.14 0.09 0.07 -0.04 2.03 2.02 2gt3A4 PRO 11 HD3 -0.08 0.24 0.23 -0.04 3.65 3.99 2gt3A4 PRO 11 HB2 -1.14 0.08 -0.03 -0.04 2.28 1.15 2gt3A4 PRO 11 HG2 -0.25 0.02 0.10 -0.04 2.03 1.86 2gt3A4 PRO 11 HD2 -0.13 0.03 0.24 -0.04 3.68 3.78 2gt3A4 ALA 12 H -0.21 0.10 0.02 -0.55 8.40 7.76 2gt3A4 ALA 12 HA -0.16 0.16 0.42 -0.75 4.34 4.01 2gt3A4 ALA 12 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.31 2gt3A4 ASP 13 H -0.06 -0.14 -0.59 -0.55 8.40 7.07 2gt3A4 ASP 13 HA -0.00 0.11 0.48 -0.75 4.63 4.46 2gt3A4 ASP 13 HB3 0.01 0.05 -0.14 -0.04 2.70 2.58 2gt3A4 ASP 13 HB2 -0.02 -0.18 0.03 -0.04 2.71 2.50 2gt3A4 ALA 14 H 0.03 0.22 -0.31 -0.55 8.40 7.80 2gt3A4 ALA 14 HA 0.07 0.15 0.33 -0.75 4.34 4.13 2gt3A4 ALA 14 HB3 0.19 0.03 0.04 -0.04 1.41 1.62 2gt3A4 LEU 15 H 0.06 0.41 0.29 -0.55 8.37 8.58 2gt3A4 LEU 15 HA 0.05 0.26 0.73 -0.75 4.35 4.63 2gt3A4 LEU 15 HB3 0.01 -0.11 0.02 -0.04 1.64 1.51 2gt3A4 LEU 15 HG 0.01 -0.09 0.01 -0.04 1.64 1.53 2gt3A4 LEU 15 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2gt3A4 LEU 15 HD23 0.02 0.04 -0.03 -0.04 0.89 0.88 2gt3A4 LEU 15 HB2 0.02 -0.01 0.17 -0.04 1.64 1.78 2gt3A4 PRO 16 HA -0.02 -0.00 0.48 -0.51 4.44 4.39 2gt3A4 PRO 16 HB3 -0.02 0.03 0.02 -0.04 2.02 2.00 2gt3A4 PRO 16 HG3 0.11 0.06 0.06 -0.04 2.03 2.22 2gt3A4 PRO 16 HD3 0.09 0.57 0.31 -0.04 3.65 4.58 2gt3A4 PRO 16 HB2 -0.01 0.01 0.08 -0.04 2.28 2.31 2gt3A4 PRO 16 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 2gt3A4 PRO 16 HD2 0.04 0.02 0.16 -0.04 3.68 3.85 2gt3A4 GLY 17 H -0.04 0.25 0.19 -0.55 8.43 8.28 2gt3A4 GLY 17 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.69 2gt3A4 GLY 17 HA3 -0.06 -0.06 0.38 -0.51 4.01 3.76 2gt3A4 ARG 18 H -0.09 0.36 0.14 -0.55 8.46 8.33 2gt3A4 ARG 18 HA -0.05 0.18 0.51 -0.75 4.34 4.23 2gt3A4 ARG 18 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.66 2gt3A4 ARG 18 HG3 -0.03 0.29 0.22 -0.04 1.67 2.10 2gt3A4 ARG 18 HD3 -0.04 -0.16 -0.39 -0.04 3.22 2.59 2gt3A4 ARG 18 HB2 -0.06 -0.06 -0.14 -0.04 1.90 1.60 2gt3A4 ARG 18 HG2 -0.03 -0.07 -0.02 -0.04 1.67 1.52 2gt3A4 ARG 18 HD2 -0.03 0.21 -0.22 -0.04 3.22 3.14 2gt3A4 ASN 19 H -0.05 0.16 0.05 -0.55 8.53 8.14 2gt3A4 ASN 19 HA -0.11 0.20 0.79 -0.75 4.76 4.89 2gt3A4 ASN 19 HB3 -0.04 0.00 0.07 -0.04 2.79 2.79 2gt3A4 ASN 19 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 2gt3A4 ASN 19 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2gt3A4 ASN 19 HB2 -0.04 -0.02 0.14 -0.04 2.88 2.93 2gt3A4 THR 20 H -0.20 0.31 -0.05 -0.55 8.28 7.80 2gt3A4 THR 20 HA -0.08 0.20 0.79 -0.75 4.39 4.55 2gt3A4 THR 20 HB -0.07 0.02 -0.18 -0.04 4.32 4.06 2gt3A4 THR 20 HG23 -0.12 0.01 -0.05 -0.04 1.22 1.02 2gt3A4 PRO 21 HA -0.24 0.04 0.58 -0.51 4.44 4.31 2gt3A4 PRO 21 HB3 0.20 0.00 0.07 -0.04 2.02 2.25 2gt3A4 PRO 21 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 2gt3A4 PRO 21 HD3 -0.05 0.15 -0.10 -0.04 3.65 3.60 2gt3A4 PRO 21 HB2 0.09 0.10 -0.03 -0.04 2.28 2.39 2gt3A4 PRO 21 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2gt3A4 PRO 21 HD2 -0.03 0.10 0.16 -0.04 3.68 3.87 2gt3A4 MET 22 H 0.02 0.11 0.18 -0.55 8.47 8.23 2gt3A4 MET 22 HA 0.02 0.13 0.64 -0.75 4.52 4.56 2gt3A4 MET 22 HB3 0.09 -0.00 -0.06 -0.04 2.03 2.02 2gt3A4 MET 22 HG3 -0.03 0.09 -0.03 -0.04 2.56 2.55 2gt3A4 MET 22 HE3 -0.05 0.02 0.04 -0.04 2.10 2.07 2gt3A4 MET 22 HB2 0.11 0.21 0.05 -0.04 2.15 2.48 2gt3A4 MET 22 HG2 0.04 -0.07 0.02 -0.04 2.63 2.58 2gt3A4 PRO 23 HA 0.05 0.12 0.51 -0.51 4.44 4.60 2gt3A4 PRO 23 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2gt3A4 PRO 23 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 2gt3A4 PRO 23 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2gt3A4 PRO 23 HB2 0.02 0.00 -0.07 -0.04 2.28 2.19 2gt3A4 PRO 23 HG2 0.04 -0.09 0.08 -0.04 2.03 2.02 2gt3A4 PRO 23 HD2 0.06 -0.01 0.19 -0.04 3.68 3.88 2gt3A4 VAL 24 H 0.03 0.20 0.14 -0.55 8.24 8.06 2gt3A4 VAL 24 HA -0.02 0.15 0.93 -0.75 4.13 4.44 2gt3A4 VAL 24 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 2gt3A4 VAL 24 HG13 -0.22 0.02 -0.07 -0.04 0.97 0.66 2gt3A4 VAL 24 HG23 0.17 0.01 -0.24 -0.04 0.95 0.84 2gt3A4 ALA 25 H -0.06 0.11 0.09 -0.55 8.40 7.99 2gt3A4 ALA 25 HA -0.03 0.01 0.38 -0.75 4.34 3.95 2gt3A4 ALA 25 HB3 -0.07 0.06 0.08 -0.04 1.41 1.43 2gt3A4 THR 26 H -0.03 0.09 0.19 -0.55 8.28 7.98 2gt3A4 THR 26 HA -0.01 0.12 0.56 -0.75 4.39 4.30 2gt3A4 THR 26 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 2gt3A4 THR 26 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 2gt3A4 LEU 27 H -0.03 0.08 -0.00 -0.55 8.37 7.87 2gt3A4 LEU 27 HA 0.01 0.12 0.51 -0.75 4.35 4.24 2gt3A4 LEU 27 HB3 0.02 0.20 -0.37 -0.04 1.64 1.45 2gt3A4 LEU 27 HG -0.00 -0.17 -0.32 -0.04 1.64 1.11 2gt3A4 LEU 27 HD13 0.00 0.04 -0.00 -0.04 0.93 0.93 2gt3A4 LEU 27 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 2gt3A4 LEU 27 HB2 -0.02 0.02 -0.09 -0.04 1.64 1.51 2gt3A4 HIS 28 H 0.06 0.35 -0.23 -0.55 8.41 8.05 2gt3A4 HIS 28 HA -0.14 0.10 0.48 -0.75 4.63 4.31 2gt3A4 HIS 28 HB3 -0.20 -0.32 0.07 -0.04 3.20 2.71 2gt3A4 HIS 28 HD2 -0.07 -0.01 0.24 -0.04 6.97 7.09 2gt3A4 HIS 28 HE1 -1.17 0.14 0.16 -0.04 7.75 6.83 2gt3A4 HIS 28 HB2 -0.11 0.29 0.14 -0.04 3.26 3.54 2gt3A4 ALA 29 H -1.29 0.09 0.17 -0.55 8.40 6.82 2gt3A4 ALA 29 HA -0.43 0.18 0.51 -0.75 4.34 3.85 2gt3A4 ALA 29 HB3 -1.45 0.02 0.12 -0.04 1.41 0.06 2gt3A4 VAL 30 H -0.33 -0.01 0.12 -0.55 8.24 7.48 2gt3A4 VAL 30 HA -0.18 0.24 0.65 -0.75 4.13 4.08 2gt3A4 VAL 30 HB -0.63 -0.06 0.11 -0.04 2.12 1.50 2gt3A4 VAL 30 HG13 -0.13 0.03 -0.06 -0.04 0.97 0.78 2gt3A4 VAL 30 HG23 -0.46 -0.01 -0.02 -0.04 0.95 0.43 2gt3A4 ASN 31 H -0.58 -0.03 0.06 -0.55 8.53 7.43 2gt3A4 ASN 31 HA -0.51 0.16 0.36 -0.75 4.76 4.01 2gt3A4 ASN 31 HB3 -0.49 -0.23 0.04 -0.04 2.79 2.08 2gt3A4 ASN 31 HD21 -0.55 -0.17 0.06 -0.04 7.03 6.33 2gt3A4 ASN 31 HD22 -0.27 0.15 0.09 -0.04 7.74 7.67 2gt3A4 ASN 31 HB2 -1.64 -0.13 0.22 -0.04 2.88 1.30 2gt3A4 GLY 32 H -0.02 -0.12 -0.87 -0.55 8.43 6.86 2gt3A4 GLY 32 HA2 -0.03 0.36 0.13 -0.51 4.01 3.96 2gt3A4 GLY 32 HA3 -0.04 0.13 0.24 -0.51 4.01 3.83 2gt3A4 HIS 33 H -0.09 -0.05 -0.72 -0.55 8.41 7.00 2gt3A4 HIS 33 HA -0.06 0.22 0.84 -0.75 4.63 4.88 2gt3A4 HIS 33 HB3 -0.13 -0.00 0.04 -0.04 3.20 3.05 2gt3A4 HIS 33 HD2 -0.56 -0.01 0.01 -0.04 6.97 6.37 2gt3A4 HIS 33 HE1 -0.09 -0.04 0.00 -0.04 7.75 7.57 2gt3A4 HIS 33 HB2 -0.21 0.05 -0.06 -0.04 3.26 3.00 2gt3A4 SER 34 H 0.06 0.16 0.13 -0.55 8.46 8.26 2gt3A4 SER 34 HA 0.04 0.18 0.55 -0.75 4.49 4.51 2gt3A4 SER 34 HB3 0.03 0.12 0.18 -0.04 3.93 4.22 2gt3A4 SER 34 HB2 0.04 -0.24 0.07 -0.04 3.95 3.79 2gt3A4 MET 35 H 0.03 0.17 0.08 -0.55 8.47 8.21 2gt3A4 MET 35 HA 0.12 0.15 0.43 -0.75 4.52 4.47 2gt3A4 MET 35 HB3 0.08 -0.04 -0.00 -0.04 2.03 2.03 2gt3A4 MET 35 HG3 -0.05 -0.14 -0.00 -0.04 2.56 2.32 2gt3A4 MET 35 HE3 -0.20 0.01 0.02 -0.04 2.10 1.89 2gt3A4 MET 35 HB2 0.05 -0.00 -0.14 -0.04 2.15 2.01 2gt3A4 MET 35 HG2 -0.07 0.03 -0.15 -0.04 2.63 2.40 2gt3A4 THR 36 H 0.02 0.03 -0.10 -0.55 8.28 7.69 2gt3A4 THR 36 HA 0.10 0.11 0.42 -0.75 4.39 4.27 2gt3A4 THR 36 HB 0.06 0.01 -0.01 -0.04 4.32 4.34 2gt3A4 THR 36 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.14 2gt3A4 ASN 37 H 0.05 -0.06 -0.23 -0.55 8.53 7.75 2gt3A4 ASN 37 HA 0.04 0.01 0.30 -0.75 4.76 4.35 2gt3A4 ASN 37 HB3 0.07 0.06 -0.12 -0.04 2.79 2.76 2gt3A4 ASN 37 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 2gt3A4 ASN 37 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 2gt3A4 ASN 37 HB2 0.05 -0.08 0.06 -0.04 2.88 2.86 2gt3A4 VAL 38 H 0.02 0.12 0.09 -0.55 8.24 7.92 2gt3A4 VAL 38 HA -0.00 0.26 0.86 -0.75 4.13 4.49 2gt3A4 VAL 38 HB -0.00 -0.08 0.09 -0.04 2.12 2.08 2gt3A4 VAL 38 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 2gt3A4 VAL 38 HG23 0.03 0.03 -0.33 -0.04 0.95 0.64 2gt3A4 PRO 39 HA -0.04 0.05 0.54 -0.51 4.44 4.48 2gt3A4 PRO 39 HB3 -0.03 0.01 0.04 -0.04 2.02 2.01 2gt3A4 PRO 39 HG3 -0.21 0.06 -0.01 -0.04 2.03 1.84 2gt3A4 PRO 39 HD3 -0.02 0.32 0.01 -0.04 3.65 3.91 2gt3A4 PRO 39 HB2 -0.12 0.09 -0.05 -0.04 2.28 2.17 2gt3A4 PRO 39 HG2 -0.55 0.00 -0.00 -0.04 2.03 1.44 2gt3A4 PRO 39 HD2 -0.20 0.07 0.13 -0.04 3.68 3.63 2gt3A4 ASP 40 H -0.04 0.10 0.17 -0.55 8.40 8.09 2gt3A4 ASP 40 HA -0.04 0.06 0.39 -0.75 4.63 4.29 2gt3A4 ASP 40 HB3 -0.03 0.03 -0.02 -0.04 2.70 2.64 2gt3A4 ASP 40 HB2 -0.02 -0.02 0.20 -0.04 2.71 2.82 2gt3A4 GLY 41 H -0.05 0.16 0.20 -0.55 8.43 8.19 2gt3A4 GLY 41 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.80 2gt3A4 GLY 41 HA3 -0.05 0.13 0.74 -0.51 4.01 4.32 2gt3A4 MET 42 H -0.11 0.67 -0.20 -0.55 8.47 8.27 2gt3A4 MET 42 HA -0.18 0.01 0.64 -0.75 4.52 4.24 2gt3A4 MET 42 HB3 -0.16 -0.03 -0.01 -0.04 2.03 1.80 2gt3A4 MET 42 HG3 -0.18 0.13 -0.08 -0.04 2.56 2.40 2gt3A4 MET 42 HE3 -0.80 0.00 -0.09 -0.04 2.10 1.18 2gt3A4 MET 42 HB2 -0.27 -0.01 0.02 -0.04 2.15 1.85 2gt3A4 MET 42 HG2 -0.32 0.00 -0.07 -0.04 2.63 2.20 2gt3A4 GLU 43 H -0.33 0.75 0.45 -0.55 8.60 8.93 2gt3A4 GLU 43 HA -0.15 0.18 0.99 -0.75 4.29 4.56 2gt3A4 GLU 43 HB3 -0.33 0.01 0.08 -0.04 1.99 1.71 2gt3A4 GLU 43 HG3 -0.11 0.11 -0.18 -0.04 2.34 2.11 2gt3A4 GLU 43 HB2 -0.44 0.02 0.10 -0.04 2.09 1.73 2gt3A4 GLU 43 HG2 -0.10 -0.03 0.11 -0.04 2.34 2.29 2gt3A4 ILE 44 H -0.10 0.13 0.25 -0.55 8.25 7.97 2gt3A4 ILE 44 HA -0.02 0.33 1.24 -0.75 4.18 4.98 2gt3A4 ILE 44 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 2gt3A4 ILE 44 HG13 -0.01 0.02 -0.46 -0.04 1.21 0.72 2gt3A4 ILE 44 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2gt3A4 ILE 44 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 2gt3A4 ILE 44 HG12 0.08 0.05 -0.13 -0.04 1.49 1.45 2gt3A4 ALA 45 H 0.04 0.76 0.43 -0.55 8.40 9.09 2gt3A4 ALA 45 HA -0.06 0.08 0.86 -0.75 4.34 4.47 2gt3A4 ALA 45 HB3 0.27 -0.02 -0.07 -0.04 1.41 1.56 2gt3A4 ILE 46 H -0.22 0.43 0.23 -0.55 8.25 8.14 2gt3A4 ILE 46 HA -0.20 0.29 1.06 -0.75 4.18 4.58 2gt3A4 ILE 46 HB -0.06 0.14 0.23 -0.04 1.89 2.16 2gt3A4 ILE 46 HG13 -0.16 -0.14 -0.24 -0.04 1.21 0.63 2gt3A4 ILE 46 HG23 -0.17 -0.01 -0.20 -0.04 0.93 0.51 2gt3A4 ILE 46 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2gt3A4 ILE 46 HG12 -0.61 -0.02 -0.12 -0.04 1.49 0.70 2gt3A4 PHE 47 H 0.09 0.61 0.38 -0.55 8.34 8.87 2gt3A4 PHE 47 HA 0.19 0.17 1.05 -0.75 4.62 5.28 2gt3A4 PHE 47 HB3 0.68 0.03 -0.08 -0.04 3.06 3.65 2gt3A4 PHE 47 HD2 -0.12 0.07 -0.11 -0.04 7.28 7.08 2gt3A4 PHE 47 HE2 -0.10 -0.03 -0.14 -0.04 7.38 7.07 2gt3A4 PHE 47 HZ 0.04 -0.05 -0.18 -0.04 7.32 7.09 2gt3A4 PHE 47 HB2 0.22 0.03 0.03 -0.04 3.15 3.39 2gt3A4 ALA 48 H 0.46 0.69 0.33 -0.55 8.40 9.34 2gt3A4 ALA 48 HA 0.23 0.13 1.22 -0.75 4.34 5.16 2gt3A4 ALA 48 HB3 0.19 0.01 -0.02 -0.04 1.41 1.55 2gt3A4 MET 49 H 0.16 0.13 0.05 -0.55 8.47 8.26 2gt3A4 MET 49 HA 0.11 0.31 0.88 -0.75 4.52 5.06 2gt3A4 MET 49 HB3 -0.17 -0.03 -0.06 -0.04 2.03 1.73 2gt3A4 MET 49 HG3 -0.09 0.08 0.03 -0.04 2.56 2.54 2gt3A4 MET 49 HE3 -0.63 0.07 -0.01 -0.04 2.10 1.49 2gt3A4 MET 49 HB2 -0.09 -0.08 -0.19 -0.04 2.15 1.75 2gt3A4 MET 49 HG2 -0.25 -0.01 -0.02 -0.04 2.63 2.31 2gt3A4 GLY 50 H 0.10 0.24 0.08 -0.55 8.43 8.30 2gt3A4 GLY 50 HA2 0.13 0.06 0.34 -0.51 4.01 4.04 2gt3A4 GLY 50 HA3 0.21 0.12 0.61 -0.51 4.01 4.44 2gt3A4 CYS 51 H -0.05 0.23 0.12 -0.55 8.50 8.25 2gt3A4 CYS 51 HA -0.38 -0.02 0.37 -0.75 4.58 3.81 2gt3A4 CYS 51 HB3 -0.28 -0.13 0.08 -0.04 2.97 2.59 2gt3A4 CYS 51 HB2 -0.36 0.16 0.16 -0.04 2.97 2.89 2gt3A4 PHE 52 H -0.55 0.15 0.24 -0.55 8.34 7.63 2gt3A4 PHE 52 HA 0.05 0.13 0.52 -0.75 4.62 4.57 2gt3A4 PHE 52 HB3 -0.03 0.20 0.10 -0.04 3.06 3.29 2gt3A4 PHE 52 HD2 0.09 0.03 -0.09 -0.04 7.28 7.27 2gt3A4 PHE 52 HE2 0.21 0.11 0.01 -0.04 7.38 7.67 2gt3A4 PHE 52 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2gt3A4 PHE 52 HB2 0.12 -0.05 0.14 -0.04 3.15 3.33 2gt3A4 TRP 53 H -0.42 0.05 -0.29 -0.55 7.97 6.76 2gt3A4 TRP 53 HA 0.10 0.01 0.53 -0.75 4.62 4.51 2gt3A4 TRP 53 HB3 0.07 0.10 0.03 -0.04 3.23 3.39 2gt3A4 TRP 53 HD1 -0.33 -0.02 -0.06 -0.04 7.22 6.78 2gt3A4 TRP 53 HE1 0.12 0.01 0.05 -0.04 10.20 10.34 2gt3A4 TRP 53 HE3 -0.12 -0.04 0.07 -0.04 7.59 7.46 2gt3A4 TRP 53 HZ2 -0.39 0.00 -0.01 -0.04 7.44 7.00 2gt3A4 TRP 53 HZ3 -0.09 0.01 0.03 -0.04 7.13 7.04 2gt3A4 TRP 53 HH2 -0.30 0.03 -0.00 -0.04 7.19 6.88 2gt3A4 TRP 53 HB2 -0.22 0.01 0.13 -0.04 3.23 3.12 2gt3A4 GLY 54 H 0.05 0.12 -0.08 -0.55 8.43 7.97 2gt3A4 GLY 54 HA2 -0.08 0.13 0.50 -0.51 4.01 4.05 2gt3A4 GLY 54 HA3 -0.06 0.21 0.26 -0.51 4.01 3.91 2gt3A4 VAL 55 H -0.08 0.31 -0.16 -0.55 8.24 7.76 2gt3A4 VAL 55 HA -0.30 0.12 0.26 -0.75 4.13 3.45 2gt3A4 VAL 55 HB 0.07 -0.10 0.05 -0.04 2.12 2.10 2gt3A4 VAL 55 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.72 2gt3A4 VAL 55 HG23 -0.17 -0.03 -0.17 -0.04 0.95 0.53 2gt3A4 GLU 56 H 0.19 0.24 -0.36 -0.55 8.60 8.12 2gt3A4 GLU 56 HA 0.48 0.05 0.30 -0.75 4.29 4.37 2gt3A4 GLU 56 HB3 0.44 0.09 0.11 -0.04 1.99 2.59 2gt3A4 GLU 56 HG3 0.36 0.04 -0.06 -0.04 2.34 2.65 2gt3A4 GLU 56 HB2 0.40 -0.01 0.12 -0.04 2.09 2.57 2gt3A4 GLU 56 HG2 0.65 -0.03 -0.04 -0.04 2.34 2.88 2gt3A4 ARG 57 H -0.27 0.22 -0.62 -0.55 8.46 7.24 2gt3A4 ARG 57 HA -3.90 -0.04 0.37 -0.75 4.34 0.02 2gt3A4 ARG 57 HB3 -0.41 0.04 0.28 -0.04 1.80 1.67 2gt3A4 ARG 57 HG3 -0.17 0.00 -0.11 -0.04 1.67 1.35 2gt3A4 ARG 57 HD3 -0.34 -0.02 -0.40 -0.04 3.22 2.42 2gt3A4 ARG 57 HB2 -0.57 -0.04 0.12 -0.04 1.90 1.37 2gt3A4 ARG 57 HG2 -0.92 -0.05 -0.14 -0.04 1.67 0.52 2gt3A4 ARG 57 HD2 -0.32 0.05 -0.08 -0.04 3.22 2.82 2gt3A4 LEU 58 H -0.41 1.10 0.07 -0.55 8.37 8.58 2gt3A4 LEU 58 HA -0.33 0.03 0.33 -0.75 4.35 3.62 2gt3A4 LEU 58 HB3 -0.34 0.12 0.06 -0.04 1.64 1.44 2gt3A4 LEU 58 HG -0.34 -0.01 -0.44 -0.04 1.64 0.81 2gt3A4 LEU 58 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.59 2gt3A4 LEU 58 HD23 -0.53 -0.00 -0.16 -0.04 0.89 0.17 2gt3A4 LEU 58 HB2 -0.26 -0.04 0.04 -0.04 1.64 1.34 2gt3A4 PHE 59 H -0.18 0.45 -0.52 -0.55 8.34 7.54 2gt3A4 PHE 59 HA -0.09 0.03 0.33 -0.75 4.62 4.13 2gt3A4 PHE 59 HB3 0.11 -0.06 -0.08 -0.04 3.06 2.99 2gt3A4 PHE 59 HD2 -0.01 -0.07 -0.28 -0.04 7.28 6.89 2gt3A4 PHE 59 HE2 -0.20 -0.04 -0.16 -0.04 7.38 6.95 2gt3A4 PHE 59 HZ -0.51 -0.04 -0.14 -0.04 7.32 6.59 2gt3A4 PHE 59 HB2 -0.01 0.07 0.16 -0.04 3.15 3.32 2gt3A4 TRP 60 H 0.14 0.62 -0.03 -0.55 7.97 8.16 2gt3A4 TRP 60 HA 0.09 0.02 0.37 -0.75 4.62 4.35 2gt3A4 TRP 60 HB3 0.17 -0.03 0.11 -0.04 3.23 3.44 2gt3A4 TRP 60 HD1 0.02 0.03 -0.69 -0.04 7.22 6.54 2gt3A4 TRP 60 HE1 0.06 -0.00 -0.11 -0.04 10.20 10.11 2gt3A4 TRP 60 HE3 0.24 0.01 -0.13 -0.04 7.59 7.68 2gt3A4 TRP 60 HZ2 0.12 0.09 -0.16 -0.04 7.44 7.44 2gt3A4 TRP 60 HZ3 0.20 -0.15 -0.07 -0.04 7.13 7.06 2gt3A4 TRP 60 HH2 0.16 -0.24 -0.15 -0.04 7.19 6.92 2gt3A4 TRP 60 HB2 0.00 -0.08 0.06 -0.04 3.23 3.18 2gt3A4 GLN 61 H -0.24 0.18 -0.93 -0.55 8.47 6.94 2gt3A4 GLN 61 HA 0.18 0.03 0.50 -0.75 4.36 4.32 2gt3A4 GLN 61 HB3 -0.10 -0.05 0.04 -0.04 2.02 1.86 2gt3A4 GLN 61 HG3 -0.16 -0.06 -0.13 -0.04 2.39 1.99 2gt3A4 GLN 61 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.92 2gt3A4 GLN 61 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 2gt3A4 GLN 61 HB2 -0.34 0.07 0.13 -0.04 2.15 1.97 2gt3A4 GLN 61 HG2 0.15 -0.02 -0.04 -0.04 2.40 2.44 2gt3A4 LEU 62 H 0.08 0.39 -0.58 -0.55 8.37 7.71 2gt3A4 LEU 62 HA -0.00 0.15 0.77 -0.75 4.35 4.52 2gt3A4 LEU 62 HB3 0.01 -0.11 -0.13 -0.04 1.64 1.38 2gt3A4 LEU 62 HG -0.07 0.06 -0.10 -0.04 1.64 1.48 2gt3A4 LEU 62 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 2gt3A4 LEU 62 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 2gt3A4 LEU 62 HB2 0.07 0.28 0.14 -0.04 1.64 2.09 2gt3A4 PRO 63 HA 0.05 0.08 0.55 -0.51 4.44 4.61 2gt3A4 PRO 63 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2gt3A4 PRO 63 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2gt3A4 PRO 63 HD3 -0.00 0.25 0.25 -0.04 3.65 4.11 2gt3A4 PRO 63 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 2gt3A4 PRO 63 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.10 2gt3A4 PRO 63 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 2gt3A4 GLY 64 H 0.09 0.26 0.22 -0.55 8.43 8.46 2gt3A4 GLY 64 HA2 0.12 -0.03 0.28 -0.51 4.01 3.87 2gt3A4 GLY 64 HA3 0.09 0.14 0.74 -0.51 4.01 4.47 2gt3A4 VAL 65 H 0.13 0.42 0.09 -0.55 8.24 8.33 2gt3A4 VAL 65 HA 0.25 0.06 0.78 -0.75 4.13 4.46 2gt3A4 VAL 65 HB 0.18 0.22 0.17 -0.04 2.12 2.66 2gt3A4 VAL 65 HG13 0.22 -0.03 -0.24 -0.04 0.97 0.89 2gt3A4 VAL 65 HG23 0.18 -0.01 -0.20 -0.04 0.95 0.87 2gt3A4 TYR 66 H 0.30 0.87 0.59 -0.55 8.29 9.51 2gt3A4 TYR 66 HA 0.03 0.06 0.60 -0.75 4.56 4.50 2gt3A4 TYR 66 HB3 0.06 0.02 0.05 -0.04 2.98 3.07 2gt3A4 TYR 66 HD2 0.06 0.05 -0.08 -0.04 7.15 7.15 2gt3A4 TYR 66 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.80 2gt3A4 TYR 66 HB2 0.07 0.02 0.11 -0.04 3.06 3.21 2gt3A4 SER 67 H 0.21 0.38 0.32 -0.55 8.46 8.82 2gt3A4 SER 67 HA -0.07 0.07 0.56 -0.75 4.49 4.30 2gt3A4 SER 67 HB3 0.22 -0.06 0.06 -0.04 3.93 4.11 2gt3A4 SER 67 HB2 0.17 0.08 -0.07 -0.04 3.95 4.09 2gt3A4 THR 68 H 0.41 0.16 0.26 -0.55 8.28 8.57 2gt3A4 THR 68 HA 0.20 0.34 1.01 -0.75 4.39 5.18 2gt3A4 THR 68 HB 0.33 0.03 0.14 -0.04 4.32 4.77 2gt3A4 THR 68 HG23 0.30 -0.03 -0.26 -0.04 1.22 1.18 2gt3A4 ALA 69 H 0.18 0.82 0.44 -0.55 8.40 9.29 2gt3A4 ALA 69 HA 0.14 0.03 0.77 -0.75 4.34 4.52 2gt3A4 ALA 69 HB3 0.13 0.02 -0.06 -0.04 1.41 1.47 2gt3A4 ALA 70 H 0.14 0.14 0.27 -0.55 8.40 8.40 2gt3A4 ALA 70 HA 0.02 0.23 1.13 -0.75 4.34 4.95 2gt3A4 ALA 70 HB3 -0.32 0.00 0.08 -0.04 1.41 1.13 2gt3A4 GLY 71 H -0.21 0.73 0.44 -0.55 8.43 8.84 2gt3A4 GLY 71 HA2 0.07 0.06 0.55 -0.51 4.01 4.19 2gt3A4 GLY 71 HA3 0.31 0.07 0.23 -0.51 4.01 4.11 2gt3A4 TYR 72 H 0.35 0.33 0.29 -0.55 8.29 8.71 2gt3A4 TYR 72 HA 0.09 0.28 1.10 -0.75 4.56 5.28 2gt3A4 TYR 72 HB3 0.06 -0.00 -0.06 -0.04 2.98 2.93 2gt3A4 TYR 72 HD2 0.01 0.10 -0.17 -0.04 7.15 7.04 2gt3A4 TYR 72 HE2 -0.04 -0.04 -0.12 -0.04 6.85 6.61 2gt3A4 TYR 72 HB2 -0.01 0.02 0.06 -0.04 3.06 3.08 2gt3A4 THR 73 H 0.28 0.63 0.30 -0.55 8.28 8.93 2gt3A4 THR 73 HA 0.47 0.14 0.43 -0.75 4.39 4.67 2gt3A4 THR 73 HB 0.14 0.06 -0.45 -0.04 4.32 4.03 2gt3A4 THR 73 HG23 -0.19 0.01 -0.32 -0.04 1.22 0.68 2gt3A4 GLY 74 H -0.10 0.25 0.07 -0.55 8.43 8.10 2gt3A4 GLY 74 HA2 0.09 0.03 0.27 -0.51 4.01 3.89 2gt3A4 GLY 74 HA3 0.11 0.17 0.80 -0.51 4.01 4.58 2gt3A4 GLY 75 H -1.17 -0.05 -0.24 -0.55 8.43 6.43 2gt3A4 GLY 75 HA2 -0.16 0.29 0.60 -0.51 4.01 4.24 2gt3A4 GLY 75 HA3 -0.51 -0.12 -0.43 -0.51 4.01 2.44 2gt3A4 TYR 76 H 0.14 0.30 0.12 -0.55 8.29 8.30 2gt3A4 TYR 76 HA 0.03 0.11 0.54 -0.75 4.56 4.48 2gt3A4 TYR 76 HB3 0.03 0.08 0.12 -0.04 2.98 3.18 2gt3A4 TYR 76 HD2 0.02 0.07 -0.06 -0.04 7.15 7.15 2gt3A4 TYR 76 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 2gt3A4 TYR 76 HB2 0.01 -0.06 0.06 -0.04 3.06 3.02 2gt3A4 THR 77 H 0.25 0.17 -0.02 -0.55 8.28 8.14 2gt3A4 THR 77 HA -0.04 0.10 0.24 -0.75 4.39 3.94 2gt3A4 THR 77 HB 0.20 -0.17 0.07 -0.04 4.32 4.39 2gt3A4 THR 77 HG23 -0.07 0.05 -0.11 -0.04 1.22 1.05 2gt3A4 PRO 78 HA -0.03 0.07 0.50 -0.51 4.44 4.47 2gt3A4 PRO 78 HB3 -0.09 0.03 0.05 -0.04 2.02 1.98 2gt3A4 PRO 78 HG3 -0.19 0.04 0.00 -0.04 2.03 1.84 2gt3A4 PRO 78 HD3 -0.29 0.23 0.12 -0.04 3.65 3.66 2gt3A4 PRO 78 HB2 -0.07 -0.01 -0.11 -0.04 2.28 2.05 2gt3A4 PRO 78 HG2 -0.10 0.00 -0.11 -0.04 2.03 1.77 2gt3A4 PRO 78 HD2 -0.10 -0.08 0.11 -0.04 3.68 3.56 2gt3A4 ASN 79 H -0.04 0.11 0.14 -0.55 8.53 8.19 2gt3A4 ASN 79 HA -0.63 -0.00 0.37 -0.75 4.76 3.74 2gt3A4 ASN 79 HB3 -0.33 -0.01 0.26 -0.04 2.79 2.66 2gt3A4 ASN 79 HD21 -1.04 0.10 0.00 -0.04 7.03 6.05 2gt3A4 ASN 79 HD22 -1.74 -0.10 -0.11 -0.04 7.74 5.74 2gt3A4 ASN 79 HB2 -0.24 0.24 -0.09 -0.04 2.88 2.74 2gt3A4 PRO 80 HA -0.22 0.08 0.45 -0.51 4.44 4.23 2gt3A4 PRO 80 HB3 -0.29 0.02 -0.07 -0.04 2.02 1.64 2gt3A4 PRO 80 HG3 -1.65 0.19 -0.10 -0.04 2.03 0.42 2gt3A4 PRO 80 HD3 -0.32 0.16 0.02 -0.04 3.65 3.47 2gt3A4 PRO 80 HB2 -0.35 -0.07 -0.13 -0.04 2.28 1.69 2gt3A4 PRO 80 HG2 -0.50 -0.08 -0.09 -0.04 2.03 1.33 2gt3A4 PRO 80 HD2 -0.23 0.02 0.14 -0.04 3.68 3.57 2gt3A4 THR 81 H -0.21 0.08 0.19 -0.55 8.28 7.79 2gt3A4 THR 81 HA -0.28 0.29 0.91 -0.75 4.39 4.56 2gt3A4 THR 81 HB -0.10 -0.12 0.09 -0.04 4.32 4.14 2gt3A4 THR 81 HG23 -0.01 -0.02 0.10 -0.04 1.22 1.25 2gt3A4 TYR 82 H -0.00 0.23 0.14 -0.55 8.29 8.11 2gt3A4 TYR 82 HA -0.16 0.11 0.33 -0.75 4.56 4.08 2gt3A4 TYR 82 HB3 0.02 -0.04 0.16 -0.04 2.98 3.08 2gt3A4 TYR 82 HD2 0.06 -0.02 -0.03 -0.04 7.15 7.12 2gt3A4 TYR 82 HE2 0.05 0.03 -0.05 -0.04 6.85 6.84 2gt3A4 TYR 82 HB2 0.02 0.05 0.11 -0.04 3.06 3.19 2gt3A4 ARG 83 H -0.05 0.09 -0.15 -0.55 8.46 7.80 2gt3A4 ARG 83 HA -0.46 0.13 0.35 -0.75 4.34 3.61 2gt3A4 ARG 83 HB3 -0.09 0.06 -0.06 -0.04 1.80 1.67 2gt3A4 ARG 83 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 2gt3A4 ARG 83 HD3 -0.08 0.01 -0.05 -0.04 3.22 3.06 2gt3A4 ARG 83 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 2gt3A4 ARG 83 HG2 -0.15 0.01 0.05 -0.04 1.67 1.54 2gt3A4 ARG 83 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2gt3A4 GLU 84 H -0.14 0.03 -0.27 -0.55 8.60 7.67 2gt3A4 GLU 84 HA -0.08 0.12 0.43 -0.75 4.29 4.01 2gt3A4 GLU 84 HB3 -0.08 0.03 0.01 -0.04 1.99 1.91 2gt3A4 GLU 84 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 2gt3A4 GLU 84 HB2 -0.13 -0.13 0.23 -0.04 2.09 2.01 2gt3A4 GLU 84 HG2 -0.06 0.11 0.05 -0.04 2.34 2.40 2gt3A4 VAL 85 H -0.16 0.76 -0.02 -0.55 8.24 8.27 2gt3A4 VAL 85 HA -0.02 -0.09 0.37 -0.75 4.13 3.63 2gt3A4 VAL 85 HB -0.05 0.06 0.03 -0.04 2.12 2.12 2gt3A4 VAL 85 HG13 0.10 0.04 -0.16 -0.04 0.97 0.90 2gt3A4 VAL 85 HG23 -0.26 -0.01 -0.18 -0.04 0.95 0.46 2gt3A4 CYS 86 H -0.22 0.53 -0.36 -0.55 8.50 7.90 2gt3A4 CYS 86 HA -0.11 -0.02 0.34 -0.75 4.58 4.03 2gt3A4 CYS 86 HB3 -0.20 -0.00 -0.01 -0.04 2.97 2.72 2gt3A4 CYS 86 HB2 -0.44 0.07 0.20 -0.04 2.97 2.76 2gt3A4 SER 87 H -0.09 0.29 -0.46 -0.55 8.46 7.65 2gt3A4 SER 87 HA -0.03 0.07 0.49 -0.75 4.49 4.25 2gt3A4 SER 87 HB3 -0.02 -0.29 0.11 -0.04 3.93 3.69 2gt3A4 SER 87 HB2 -0.05 0.09 0.27 -0.04 3.95 4.21 2gt3A4 GLY 88 H -0.02 0.27 0.05 -0.55 8.43 8.19 2gt3A4 GLY 88 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2gt3A4 GLY 88 HA3 0.02 0.19 0.70 -0.51 4.01 4.41 2gt3A4 ASP 89 H 0.01 0.16 -0.06 -0.55 8.40 7.96 2gt3A4 ASP 89 HA 0.03 0.24 0.74 -0.75 4.63 4.88 2gt3A4 ASP 89 HB3 0.02 0.08 0.15 -0.04 2.70 2.91 2gt3A4 ASP 89 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2gt3A4 THR 90 H 0.05 -0.02 -0.36 -0.55 8.28 7.40 2gt3A4 THR 90 HA 0.10 0.23 0.90 -0.75 4.39 4.87 2gt3A4 THR 90 HB 0.03 0.07 -0.06 -0.04 4.32 4.32 2gt3A4 THR 90 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 2gt3A4 GLY 91 H 0.08 0.06 -0.09 -0.55 8.43 7.93 2gt3A4 GLY 91 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 2gt3A4 GLY 91 HA3 0.04 0.19 0.53 -0.51 4.01 4.26 2gt3A4 HIS 92 H 0.21 -0.11 -0.47 -0.55 8.41 7.49 2gt3A4 HIS 92 HA 0.10 0.06 0.11 -0.75 4.63 4.15 2gt3A4 HIS 92 HB3 0.16 0.05 -0.18 -0.04 3.20 3.19 2gt3A4 HIS 92 HD2 0.04 -0.09 -0.28 -0.04 6.97 6.59 2gt3A4 HIS 92 HE1 0.06 0.07 -0.07 -0.04 7.75 7.76 2gt3A4 HIS 92 HB2 0.05 -0.10 -0.11 -0.04 3.26 3.07 2gt3A4 ALA 93 H 0.18 0.94 0.27 -0.55 8.40 9.25 2gt3A4 ALA 93 HA 0.09 0.10 0.95 -0.75 4.34 4.72 2gt3A4 ALA 93 HB3 0.11 0.06 0.05 -0.04 1.41 1.59 2gt3A4 GLU 94 H 0.01 0.64 0.31 -0.55 8.60 9.01 2gt3A4 GLU 94 HA -0.13 0.09 0.80 -0.75 4.29 4.30 2gt3A4 GLU 94 HB3 0.00 -0.13 0.27 -0.04 1.99 2.09 2gt3A4 GLU 94 HG3 0.06 0.08 0.04 -0.04 2.34 2.47 2gt3A4 GLU 94 HB2 -0.19 -0.01 0.07 -0.04 2.09 1.92 2gt3A4 GLU 94 HG2 0.08 -0.07 -0.16 -0.04 2.34 2.15 2gt3A4 ALA 95 H -0.10 0.52 0.45 -0.55 8.40 8.72 2gt3A4 ALA 95 HA 0.13 0.25 1.08 -0.75 4.34 5.03 2gt3A4 ALA 95 HB3 0.06 -0.02 -0.23 -0.04 1.41 1.17 2gt3A4 VAL 96 H 0.07 0.65 0.39 -0.55 8.24 8.79 2gt3A4 VAL 96 HA -0.02 0.05 1.05 -0.75 4.13 4.45 2gt3A4 VAL 96 HB 0.25 0.00 0.05 -0.04 2.12 2.38 2gt3A4 VAL 96 HG13 0.21 0.01 -0.08 -0.04 0.97 1.07 2gt3A4 VAL 96 HG23 0.23 -0.05 -0.13 -0.04 0.95 0.96 2gt3A4 ARG 97 H -0.05 0.67 0.32 -0.55 8.46 8.86 2gt3A4 ARG 97 HA -0.27 0.16 0.82 -0.75 4.34 4.30 2gt3A4 ARG 97 HB3 0.26 -0.07 0.02 -0.04 1.80 1.97 2gt3A4 ARG 97 HG3 -0.00 0.00 -0.10 -0.04 1.67 1.53 2gt3A4 ARG 97 HD3 0.23 0.03 -0.25 -0.04 3.22 3.19 2gt3A4 ARG 97 HB2 -0.47 -0.02 -0.05 -0.04 1.90 1.32 2gt3A4 ARG 97 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 2gt3A4 ARG 97 HD2 0.59 -0.04 -0.17 -0.04 3.22 3.57 2gt3A4 ILE 98 H -0.05 0.59 0.41 -0.55 8.25 8.65 2gt3A4 ILE 98 HA 0.07 0.21 1.15 -0.75 4.18 4.86 2gt3A4 ILE 98 HB -0.09 0.03 0.13 -0.04 1.89 1.91 2gt3A4 ILE 98 HG13 -0.21 0.03 -0.60 -0.04 1.21 0.38 2gt3A4 ILE 98 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 2gt3A4 ILE 98 HD13 -1.26 0.04 -0.11 -0.04 0.88 -0.49 2gt3A4 ILE 98 HG12 -0.69 -0.01 -0.12 -0.04 1.49 0.63 2gt3A4 VAL 99 H 0.16 0.79 0.40 -0.55 8.24 9.04 2gt3A4 VAL 99 HA 0.05 0.27 1.28 -0.75 4.13 4.98 2gt3A4 VAL 99 HB 0.17 -0.10 0.25 -0.04 2.12 2.39 2gt3A4 VAL 99 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2gt3A4 VAL 99 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.79 2gt3A4 TYR 100 H -0.15 0.50 0.30 -0.55 8.29 8.40 2gt3A4 TYR 100 HA 0.10 0.16 1.12 -0.75 4.56 5.19 2gt3A4 TYR 100 HB3 0.09 -0.07 -0.29 -0.04 2.98 2.68 2gt3A4 TYR 100 HD2 0.07 0.13 -0.45 -0.04 7.15 6.86 2gt3A4 TYR 100 HE2 0.10 0.01 -0.27 -0.04 6.85 6.65 2gt3A4 TYR 100 HB2 0.08 0.15 -0.07 -0.04 3.06 3.19 2gt3A4 ASP 101 H 0.23 0.40 0.31 -0.55 8.40 8.80 2gt3A4 ASP 101 HA -0.09 0.26 1.04 -0.75 4.63 5.08 2gt3A4 ASP 101 HB3 0.06 -0.21 0.05 -0.04 2.70 2.56 2gt3A4 ASP 101 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 2gt3A4 PRO 102 HA 0.29 0.41 0.66 -0.51 4.44 5.28 2gt3A4 PRO 102 HB3 0.18 -0.08 0.15 -0.04 2.02 2.23 2gt3A4 PRO 102 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.08 2gt3A4 PRO 102 HD3 -0.13 0.15 0.47 -0.04 3.65 4.10 2gt3A4 PRO 102 HB2 0.11 0.00 0.07 -0.04 2.28 2.42 2gt3A4 PRO 102 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 2gt3A4 PRO 102 HD2 -0.03 0.13 0.33 -0.04 3.68 4.07 2gt3A4 SER 103 H 0.06 0.08 -0.24 -0.55 8.46 7.81 2gt3A4 SER 103 HA 0.05 0.16 0.61 -0.75 4.49 4.55 2gt3A4 SER 103 HB3 0.03 0.01 -0.04 -0.04 3.93 3.89 2gt3A4 SER 103 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 2gt3A4 VAL 104 H 0.10 0.12 -0.42 -0.55 8.24 7.49 2gt3A4 VAL 104 HA 0.05 0.20 0.91 -0.75 4.13 4.54 2gt3A4 VAL 104 HB 0.11 -0.03 0.19 -0.04 2.12 2.35 2gt3A4 VAL 104 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 2gt3A4 VAL 104 HG23 0.07 0.01 -0.15 -0.04 0.95 0.85 2gt3A4 ILE 105 H 0.14 0.58 0.31 -0.55 8.25 8.74 2gt3A4 ILE 105 HA -0.01 0.21 0.95 -0.75 4.18 4.57 2gt3A4 ILE 105 HB 0.02 0.19 0.08 -0.04 1.89 2.14 2gt3A4 ILE 105 HG13 -0.08 -0.00 0.13 -0.04 1.21 1.21 2gt3A4 ILE 105 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 2gt3A4 ILE 105 HD13 -0.09 0.03 -0.19 -0.04 0.88 0.58 2gt3A4 ILE 105 HG12 -0.20 -0.00 0.04 -0.04 1.49 1.28 2gt3A4 SER 106 H -0.13 0.15 0.17 -0.55 8.46 8.11 2gt3A4 SER 106 HA -0.01 0.31 1.02 -0.75 4.49 5.06 2gt3A4 SER 106 HB3 -0.14 0.19 -0.04 -0.04 3.93 3.90 2gt3A4 SER 106 HB2 -0.43 -0.03 0.12 -0.04 3.95 3.57 2gt3A4 TYR 107 H 0.01 0.22 0.13 -0.55 8.29 8.10 2gt3A4 TYR 107 HA -0.10 0.13 0.33 -0.75 4.56 4.17 2gt3A4 TYR 107 HB3 0.16 0.04 0.10 -0.04 2.98 3.24 2gt3A4 TYR 107 HD2 0.10 0.07 -0.07 -0.04 7.15 7.21 2gt3A4 TYR 107 HE2 0.07 0.07 0.01 -0.04 6.85 6.95 2gt3A4 TYR 107 HB2 0.10 0.05 0.00 -0.04 3.06 3.17 2gt3A4 GLU 108 H -0.96 0.09 -0.19 -0.55 8.60 6.99 2gt3A4 GLU 108 HA 0.15 0.12 0.32 -0.75 4.29 4.12 2gt3A4 GLU 108 HB3 -0.19 0.03 -0.03 -0.04 1.99 1.76 2gt3A4 GLU 108 HG3 0.23 0.03 0.00 -0.04 2.34 2.56 2gt3A4 GLU 108 HB2 -0.35 -0.01 0.06 -0.04 2.09 1.75 2gt3A4 GLU 108 HG2 0.20 0.01 -0.03 -0.04 2.34 2.48 2gt3A4 GLN 109 H -0.22 0.09 -0.35 -0.55 8.47 7.44 2gt3A4 GLN 109 HA -0.17 0.09 0.38 -0.75 4.36 3.91 2gt3A4 GLN 109 HB3 -0.13 0.09 0.00 -0.04 2.02 1.95 2gt3A4 GLN 109 HG3 -0.14 -0.12 0.05 -0.04 2.39 2.14 2gt3A4 GLN 109 HE21 -0.06 -0.00 0.03 -0.04 6.97 6.90 2gt3A4 GLN 109 HE22 -0.04 0.12 0.06 -0.04 7.69 7.79 2gt3A4 GLN 109 HB2 -0.17 0.13 0.19 -0.04 2.15 2.25 2gt3A4 GLN 109 HG2 -0.10 0.06 0.04 -0.04 2.40 2.36 2gt3A4 LEU 110 H -0.18 0.37 -0.14 -0.55 8.37 7.87 2gt3A4 LEU 110 HA -0.14 0.08 0.31 -0.75 4.35 3.84 2gt3A4 LEU 110 HB3 0.01 0.00 -0.08 -0.04 1.64 1.53 2gt3A4 LEU 110 HG -0.28 -0.01 -0.10 -0.04 1.64 1.22 2gt3A4 LEU 110 HD13 -0.79 -0.02 -0.22 -0.04 0.93 -0.14 2gt3A4 LEU 110 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 2gt3A4 LEU 110 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 2gt3A4 LEU 111 H -0.12 0.44 -0.35 -0.55 8.37 7.80 2gt3A4 LEU 111 HA -0.30 0.03 0.43 -0.75 4.35 3.76 2gt3A4 LEU 111 HB3 0.33 -0.02 0.03 -0.04 1.64 1.93 2gt3A4 LEU 111 HG 0.25 0.04 -0.03 -0.04 1.64 1.86 2gt3A4 LEU 111 HD13 0.31 -0.03 -0.34 -0.04 0.93 0.83 2gt3A4 LEU 111 HD23 0.20 -0.02 -0.03 -0.04 0.89 1.01 2gt3A4 LEU 111 HB2 0.10 0.07 0.09 -0.04 1.64 1.86 2gt3A4 GLN 112 H -0.58 0.47 -0.21 -0.55 8.47 7.60 2gt3A4 GLN 112 HA -2.53 -0.00 0.39 -0.75 4.36 1.46 2gt3A4 GLN 112 HB3 -0.32 0.04 0.12 -0.04 2.02 1.83 2gt3A4 GLN 112 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.33 2gt3A4 GLN 112 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 2gt3A4 GLN 112 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 2gt3A4 GLN 112 HB2 -0.33 0.06 0.18 -0.04 2.15 2.02 2gt3A4 GLN 112 HG2 -0.06 0.00 -0.05 -0.04 2.40 2.25 2gt3A4 VAL 113 H -0.41 0.58 -0.06 -0.55 8.24 7.80 2gt3A4 VAL 113 HA -0.25 0.04 0.27 -0.75 4.13 3.44 2gt3A4 VAL 113 HB -0.24 0.05 0.06 -0.04 2.12 1.94 2gt3A4 VAL 113 HG13 -0.36 0.06 -0.20 -0.04 0.97 0.43 2gt3A4 VAL 113 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.63 2gt3A4 PHE 114 H -0.46 0.29 -0.60 -0.55 8.34 7.02 2gt3A4 PHE 114 HA -0.37 -0.03 0.30 -0.75 4.62 3.76 2gt3A4 PHE 114 HB3 -0.70 0.12 0.16 -0.04 3.06 2.60 2gt3A4 PHE 114 HD2 -0.22 0.05 -0.14 -0.04 7.28 6.93 2gt3A4 PHE 114 HE2 0.22 -0.08 -0.12 -0.04 7.38 7.36 2gt3A4 PHE 114 HZ 0.18 0.07 -0.05 -0.04 7.32 7.48 2gt3A4 PHE 114 HB2 -0.56 0.04 0.19 -0.04 3.15 2.77 2gt3A4 TRP 115 H -0.86 0.43 -0.05 -0.55 7.97 6.94 2gt3A4 TRP 115 HA -0.03 0.34 0.59 -0.75 4.62 4.77 2gt3A4 TRP 115 HB3 -0.02 -0.08 0.14 -0.04 3.23 3.22 2gt3A4 TRP 115 HD1 0.12 -0.05 -0.03 -0.04 7.22 7.21 2gt3A4 TRP 115 HE1 -0.06 -0.12 0.00 -0.04 10.20 9.98 2gt3A4 TRP 115 HE3 0.04 0.02 0.02 -0.04 7.59 7.63 2gt3A4 TRP 115 HZ2 0.03 -0.07 -0.10 -0.04 7.44 7.26 2gt3A4 TRP 115 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 2gt3A4 TRP 115 HH2 0.03 -0.07 -0.06 -0.04 7.19 7.05 2gt3A4 TRP 115 HB2 0.04 0.01 0.01 -0.04 3.23 3.25 2gt3A4 GLU 116 H -0.15 0.31 -0.51 -0.55 8.60 7.71 2gt3A4 GLU 116 HA 0.05 0.01 0.55 -0.75 4.29 4.14 2gt3A4 GLU 116 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.83 2gt3A4 GLU 116 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 2gt3A4 GLU 116 HB2 -0.12 0.18 -0.05 -0.04 2.09 2.06 2gt3A4 GLU 116 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2gt3A4 ASN 117 H -0.10 0.17 -0.68 -0.55 8.53 7.38 2gt3A4 ASN 117 HA -0.11 0.11 0.90 -0.75 4.76 4.90 2gt3A4 ASN 117 HB3 -0.26 -0.14 -0.08 -0.04 2.79 2.27 2gt3A4 ASN 117 HD21 -0.15 -0.04 0.08 -0.04 7.03 6.88 2gt3A4 ASN 117 HD22 -0.17 -0.05 -0.08 -0.04 7.74 7.40 2gt3A4 ASN 117 HB2 -0.33 0.06 0.04 -0.04 2.88 2.61 2gt3A4 HIS 118 H -0.14 1.09 0.33 -0.55 8.41 9.14 2gt3A4 HIS 118 HA -0.11 0.08 0.72 -0.75 4.63 4.56 2gt3A4 HIS 118 HB3 -0.39 -0.02 -0.05 -0.04 3.20 2.70 2gt3A4 HIS 118 HD2 -0.09 -0.03 0.04 -0.04 6.97 6.85 2gt3A4 HIS 118 HE1 -0.04 0.09 0.03 -0.04 7.75 7.78 2gt3A4 HIS 118 HB2 -0.29 -0.07 -0.21 -0.04 3.26 2.65 2gt3A4 ASP 119 H -0.35 0.14 0.10 -0.55 8.40 7.75 2gt3A4 ASP 119 HA -0.11 0.22 0.71 -0.75 4.63 4.69 2gt3A4 ASP 119 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 2gt3A4 ASP 119 HB2 -0.01 -0.16 -0.03 -0.04 2.71 2.47 2gt3A4 PRO 120 HA -0.04 0.14 0.48 -0.51 4.44 4.51 2gt3A4 PRO 120 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 2gt3A4 PRO 120 HG3 -0.61 0.07 0.03 -0.04 2.03 1.48 2gt3A4 PRO 120 HD3 -0.38 0.27 0.27 -0.04 3.65 3.77 2gt3A4 PRO 120 HB2 -0.24 -0.04 0.09 -0.04 2.28 2.05 2gt3A4 PRO 120 HG2 -2.06 0.04 0.01 -0.04 2.03 -0.02 2gt3A4 PRO 120 HD2 -1.47 0.09 0.18 -0.04 3.68 2.45 2gt3A4 ALA 121 H -0.13 0.10 -0.68 -0.55 8.40 7.15 2gt3A4 ALA 121 HA 0.03 -0.02 1.03 -0.75 4.34 4.62 2gt3A4 ALA 121 HB3 0.28 0.02 -0.03 -0.04 1.41 1.63 2gt3A4 GLN 122 H -0.08 0.22 -0.22 -0.55 8.47 7.84 2gt3A4 GLN 122 HA -0.04 0.13 0.81 -0.75 4.36 4.51 2gt3A4 GLN 122 HB3 -0.11 0.15 0.15 -0.04 2.02 2.17 2gt3A4 GLN 122 HG3 0.04 0.14 0.24 -0.04 2.39 2.77 2gt3A4 GLN 122 HE21 0.06 -0.02 0.14 -0.04 6.97 7.10 2gt3A4 GLN 122 HE22 0.02 0.01 0.12 -0.04 7.69 7.79 2gt3A4 GLN 122 HB2 -0.46 0.03 0.15 -0.04 2.15 1.83 2gt3A4 GLN 122 HG2 0.15 -0.10 0.22 -0.04 2.40 2.63 2gt3A4 GLY 123 H 0.02 -0.10 -0.25 -0.55 8.43 7.55 2gt3A4 GLY 123 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 2gt3A4 GLY 123 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 2gt3A4 MET 124 H 0.06 0.08 0.07 -0.55 8.47 8.13 2gt3A4 MET 124 HA 0.08 0.06 0.36 -0.75 4.52 4.27 2gt3A4 MET 124 HB3 0.08 -0.06 0.06 -0.04 2.03 2.08 2gt3A4 MET 124 HG3 0.07 0.05 -0.01 -0.04 2.56 2.63 2gt3A4 MET 124 HE3 0.06 0.01 -0.01 -0.04 2.10 2.12 2gt3A4 MET 124 HB2 0.07 -0.05 0.14 -0.04 2.15 2.27 2gt3A4 MET 124 HG2 0.07 -0.08 0.01 -0.04 2.63 2.59 2gt3A4 ARG 125 H 0.10 0.96 0.25 -0.55 8.46 9.21 2gt3A4 ARG 125 HA 0.15 -0.14 0.52 -0.75 4.34 4.11 2gt3A4 ARG 125 HB3 0.11 -0.04 0.20 -0.04 1.80 2.04 2gt3A4 ARG 125 HG3 0.05 0.06 -0.19 -0.04 1.67 1.55 2gt3A4 ARG 125 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.09 2gt3A4 ARG 125 HB2 0.07 0.12 0.15 -0.04 1.90 2.19 2gt3A4 ARG 125 HG2 0.06 -0.06 -0.39 -0.04 1.67 1.24 2gt3A4 ARG 125 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.08 2gt3A4 GLN 126 H -0.06 0.55 0.33 -0.55 8.47 8.75 2gt3A4 GLN 126 HA 0.10 0.16 0.82 -0.75 4.36 4.68 2gt3A4 GLN 126 HB3 0.14 0.18 -0.29 -0.04 2.02 2.00 2gt3A4 GLN 126 HG3 -0.48 -0.05 0.14 -0.04 2.39 1.96 2gt3A4 GLN 126 HE21 -0.71 -0.08 -0.01 -0.04 6.97 6.12 2gt3A4 GLN 126 HE22 -0.52 0.01 -0.03 -0.04 7.69 7.11 2gt3A4 GLN 126 HB2 -0.11 0.06 0.13 -0.04 2.15 2.20 2gt3A4 GLN 126 HG2 0.05 -0.17 0.06 -0.04 2.40 2.30 2gt3A4 GLY 127 H -0.03 0.20 0.24 -0.55 8.43 8.30 2gt3A4 GLY 127 HA2 -0.08 0.08 0.41 -0.51 4.01 3.91 2gt3A4 GLY 127 HA3 -0.22 -0.04 0.50 -0.51 4.01 3.74 2gt3A4 ASN 128 H -0.24 0.08 0.27 -0.55 8.53 8.10 2gt3A4 ASN 128 HA -0.04 0.24 0.89 -0.75 4.76 5.11 2gt3A4 ASN 128 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.90 2gt3A4 ASN 128 HD21 0.03 -0.01 0.10 -0.04 7.03 7.11 2gt3A4 ASN 128 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 2gt3A4 ASN 128 HB2 -0.01 -0.05 0.13 -0.04 2.88 2.91 2gt3A4 ASP 129 H -0.30 0.68 0.13 -0.55 8.40 8.36 2gt3A4 ASP 129 HA -0.23 0.17 1.03 -0.75 4.63 4.84 2gt3A4 ASP 129 HB3 -1.16 -0.01 -0.01 -0.04 2.70 1.49 2gt3A4 ASP 129 HB2 -1.14 0.10 0.20 -0.04 2.71 1.83 2gt3A4 HIS 130 H -0.38 0.19 0.23 -0.55 8.41 7.91 2gt3A4 HIS 130 HA 0.04 0.23 1.12 -0.75 4.63 5.26 2gt3A4 HIS 130 HB3 0.00 0.04 -0.07 -0.04 3.20 3.13 2gt3A4 HIS 130 HD2 0.04 0.01 -0.09 -0.04 6.97 6.88 2gt3A4 HIS 130 HE1 0.01 -0.01 0.05 -0.04 7.75 7.76 2gt3A4 HIS 130 HB2 0.03 0.04 0.08 -0.04 3.26 3.38 2gt3A4 GLY 131 H 0.18 0.64 0.30 -0.55 8.43 9.00 2gt3A4 GLY 131 HA2 0.12 0.08 0.37 -0.51 4.01 4.07 2gt3A4 GLY 131 HA3 0.10 0.09 0.64 -0.51 4.01 4.33 2gt3A4 THR 132 H 0.06 0.23 0.14 -0.55 8.28 8.17 2gt3A4 THR 132 HA 0.07 0.16 0.50 -0.75 4.39 4.37 2gt3A4 THR 132 HB 0.06 0.05 0.12 -0.04 4.32 4.51 2gt3A4 THR 132 HG23 0.06 0.02 0.04 -0.04 1.22 1.31 2gt3A4 GLN 133 H -0.00 -0.01 -0.53 -0.55 8.47 7.39 2gt3A4 GLN 133 HA 0.00 0.22 0.78 -0.75 4.36 4.61 2gt3A4 GLN 133 HB3 -0.32 0.01 -0.08 -0.04 2.02 1.59 2gt3A4 GLN 133 HG3 0.04 0.09 -0.16 -0.04 2.39 2.33 2gt3A4 GLN 133 HE21 -1.22 0.03 -0.47 -0.04 6.97 5.28 2gt3A4 GLN 133 HE22 -1.08 -0.03 -0.18 -0.04 7.69 6.36 2gt3A4 GLN 133 HB2 -0.06 0.12 -0.01 -0.04 2.15 2.17 2gt3A4 GLN 133 HG2 -0.13 -0.24 0.08 -0.04 2.40 2.07 2gt3A4 TYR 134 H 0.07 0.17 -0.43 -0.55 8.29 7.55 2gt3A4 TYR 134 HA 0.01 0.06 0.67 -0.75 4.56 4.54 2gt3A4 TYR 134 HB3 -0.03 0.05 0.06 -0.04 2.98 3.02 2gt3A4 TYR 134 HD2 -0.09 -0.01 -0.19 -0.04 7.15 6.82 2gt3A4 TYR 134 HE2 -0.20 -0.02 -0.09 -0.04 6.85 6.50 2gt3A4 TYR 134 HB2 -0.01 0.08 -0.06 -0.04 3.06 3.04 2gt3A4 ARG 135 H 0.10 0.21 -0.51 -0.55 8.46 7.71 2gt3A4 ARG 135 HA 0.12 0.39 0.84 -0.75 4.34 4.93 2gt3A4 ARG 135 HB3 0.08 -0.04 -0.24 -0.04 1.80 1.56 2gt3A4 ARG 135 HG3 0.07 0.10 -0.27 -0.04 1.67 1.53 2gt3A4 ARG 135 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.14 2gt3A4 ARG 135 HB2 0.07 -0.04 -0.03 -0.04 1.90 1.87 2gt3A4 ARG 135 HG2 0.09 -0.08 -0.41 -0.04 1.67 1.23 2gt3A4 ARG 135 HD2 0.07 0.01 -0.09 -0.04 3.22 3.17 2gt3A4 SER 136 H 0.08 0.16 0.02 -0.55 8.46 8.18 2gt3A4 SER 136 HA 0.21 0.52 1.11 -0.75 4.49 5.57 2gt3A4 SER 136 HB3 0.22 -0.07 0.01 -0.04 3.93 4.05 2gt3A4 SER 136 HB2 0.06 -0.06 0.11 -0.04 3.95 4.02 2gt3A4 ALA 137 H 0.29 0.58 0.36 -0.55 8.40 9.08 2gt3A4 ALA 137 HA -0.05 0.10 0.77 -0.75 4.34 4.41 2gt3A4 ALA 137 HB3 -0.11 0.02 -0.11 -0.04 1.41 1.16 2gt3A4 ILE 138 H -0.21 0.51 0.33 -0.55 8.25 8.33 2gt3A4 ILE 138 HA -0.13 0.15 1.11 -0.75 4.18 4.56 2gt3A4 ILE 138 HB -0.14 -0.03 0.10 -0.04 1.89 1.78 2gt3A4 ILE 138 HG13 -0.30 -0.06 -0.36 -0.04 1.21 0.46 2gt3A4 ILE 138 HG23 -0.19 -0.01 -0.15 -0.04 0.93 0.54 2gt3A4 ILE 138 HD13 -0.27 -0.00 -0.05 -0.04 0.88 0.51 2gt3A4 ILE 138 HG12 -0.18 0.04 -0.04 -0.04 1.49 1.26 2gt3A4 TYR 139 H -0.22 0.69 0.24 -0.55 8.29 8.46 2gt3A4 TYR 139 HA -0.09 0.47 1.00 -0.75 4.56 5.18 2gt3A4 TYR 139 HB3 -0.10 -0.10 0.14 -0.04 2.98 2.89 2gt3A4 TYR 139 HD2 -0.03 0.17 -0.36 -0.04 7.15 6.89 2gt3A4 TYR 139 HE2 0.02 0.03 -0.23 -0.04 6.85 6.62 2gt3A4 TYR 139 HB2 -0.16 0.02 0.10 -0.04 3.06 2.98 2gt3A4 PRO 140 HA -0.09 0.07 0.57 -0.51 4.44 4.48 2gt3A4 PRO 140 HB3 -0.06 -0.01 -0.10 -0.04 2.02 1.81 2gt3A4 PRO 140 HG3 -0.06 0.02 -0.12 -0.04 2.03 1.83 2gt3A4 PRO 140 HD3 -0.12 0.25 -0.36 -0.04 3.65 3.39 2gt3A4 PRO 140 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.22 2gt3A4 PRO 140 HG2 -0.04 0.01 -0.09 -0.04 2.03 1.88 2gt3A4 PRO 140 HD2 -0.01 0.31 0.09 -0.04 3.68 4.02 2gt3A4 LEU 141 H -0.02 -0.05 0.29 -0.55 8.37 8.04 2gt3A4 LEU 141 HA -0.01 0.23 1.00 -0.75 4.35 4.82 2gt3A4 LEU 141 HB3 -0.02 0.01 0.10 -0.04 1.64 1.69 2gt3A4 LEU 141 HG -0.02 0.01 -0.18 -0.04 1.64 1.41 2gt3A4 LEU 141 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2gt3A4 LEU 141 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2gt3A4 LEU 141 HB2 -0.02 -0.00 0.21 -0.04 1.64 1.79 2gt3A4 THR 142 H -0.03 -0.12 0.24 -0.55 8.28 7.83 2gt3A4 THR 142 HA -0.03 0.37 0.94 -0.75 4.39 4.91 2gt3A4 THR 142 HB -0.03 0.10 0.19 -0.04 4.32 4.53 2gt3A4 THR 142 HG23 -0.01 0.04 0.04 -0.04 1.22 1.24 2gt3A4 PRO 143 HA -0.04 0.16 0.54 -0.51 4.44 4.60 2gt3A4 PRO 143 HB3 -0.02 0.11 0.11 -0.04 2.02 2.17 2gt3A4 PRO 143 HG3 -0.02 0.13 0.11 -0.04 2.03 2.21 2gt3A4 PRO 143 HD3 -0.02 0.27 0.28 -0.04 3.65 4.14 2gt3A4 PRO 143 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 2gt3A4 PRO 143 HG2 -0.03 0.05 0.11 -0.04 2.03 2.12 2gt3A4 PRO 143 HD2 -0.04 0.05 0.28 -0.04 3.68 3.93 2gt3A4 GLU 144 H -0.08 0.17 -0.03 -0.55 8.60 8.12 2gt3A4 GLU 144 HA -0.11 0.17 0.49 -0.75 4.29 4.09 2gt3A4 GLU 144 HB3 -0.30 0.03 -0.03 -0.04 1.99 1.65 2gt3A4 GLU 144 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 2gt3A4 GLU 144 HB2 -0.12 -0.01 0.12 -0.04 2.09 2.04 2gt3A4 GLU 144 HG2 -0.05 0.04 0.05 -0.04 2.34 2.33 2gt3A4 GLN 145 H -0.16 0.05 -0.35 -0.55 8.47 7.47 2gt3A4 GLN 145 HA -0.39 0.10 0.45 -0.75 4.36 3.76 2gt3A4 GLN 145 HB3 -0.05 0.07 0.07 -0.04 2.02 2.06 2gt3A4 GLN 145 HG3 0.13 -0.03 0.05 -0.04 2.39 2.49 2gt3A4 GLN 145 HE21 0.21 0.02 -0.04 -0.04 6.97 7.12 2gt3A4 GLN 145 HE22 -0.06 0.08 -0.03 -0.04 7.69 7.64 2gt3A4 GLN 145 HB2 -0.08 -0.06 0.14 -0.04 2.15 2.10 2gt3A4 GLN 145 HG2 0.06 0.03 0.03 -0.04 2.40 2.49 2gt3A4 ASP 146 H -0.07 0.28 -0.26 -0.55 8.40 7.79 2gt3A4 ASP 146 HA -0.04 0.09 0.36 -0.75 4.63 4.29 2gt3A4 ASP 146 HB3 -0.03 0.06 -0.05 -0.04 2.70 2.65 2gt3A4 ASP 146 HB2 -0.04 0.05 0.15 -0.04 2.71 2.84 2gt3A4 ALA 147 H -0.05 0.48 -0.13 -0.55 8.40 8.14 2gt3A4 ALA 147 HA -0.01 0.06 0.37 -0.75 4.34 4.00 2gt3A4 ALA 147 HB3 -0.03 0.06 0.09 -0.04 1.41 1.50 2gt3A4 ALA 148 H -0.06 0.35 -0.40 -0.55 8.40 7.74 2gt3A4 ALA 148 HA 0.10 0.06 0.45 -0.75 4.34 4.20 2gt3A4 ALA 148 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 2gt3A4 ALA 149 H 0.03 0.53 -0.23 -0.55 8.40 8.17 2gt3A4 ALA 149 HA 0.14 0.01 0.42 -0.75 4.34 4.16 2gt3A4 ALA 149 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2gt3A4 ARG 150 H 0.00 0.86 0.04 -0.55 8.46 8.81 2gt3A4 ARG 150 HA -0.02 0.02 0.41 -0.75 4.34 4.00 2gt3A4 ARG 150 HB3 -0.02 0.01 0.08 -0.04 1.80 1.83 2gt3A4 ARG 150 HG3 -0.00 0.08 -0.05 -0.04 1.67 1.66 2gt3A4 ARG 150 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.04 2gt3A4 ARG 150 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.86 2gt3A4 ARG 150 HG2 -0.01 0.11 0.24 -0.04 1.67 1.97 2gt3A4 ARG 150 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2gt3A4 ALA 151 H 0.02 0.43 -0.43 -0.55 8.40 7.88 2gt3A4 ALA 151 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 2gt3A4 ALA 151 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 2gt3A4 SER 152 H 0.02 0.47 -0.33 -0.55 8.46 8.08 2gt3A4 SER 152 HA -0.39 0.04 0.45 -0.75 4.49 3.83 2gt3A4 SER 152 HB3 0.25 0.07 0.13 -0.04 3.93 4.34 2gt3A4 SER 152 HB2 -1.17 -0.02 0.05 -0.04 3.95 2.77 2gt3A4 LEU 153 H -0.06 0.35 -0.13 -0.55 8.37 7.99 2gt3A4 LEU 153 HA -0.05 0.02 0.43 -0.75 4.35 4.00 2gt3A4 LEU 153 HB3 -0.03 0.08 0.19 -0.04 1.64 1.84 2gt3A4 LEU 153 HG 0.00 -0.05 0.00 -0.04 1.64 1.55 2gt3A4 LEU 153 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.76 2gt3A4 LEU 153 HD23 -0.00 -0.00 -0.22 -0.04 0.89 0.62 2gt3A4 LEU 153 HB2 -0.04 -0.00 0.06 -0.04 1.64 1.62 2gt3A4 GLU 154 H -0.04 0.85 -0.02 -0.55 8.60 8.85 2gt3A4 GLU 154 HA -0.02 0.05 0.49 -0.75 4.29 4.06 2gt3A4 GLU 154 HB3 -0.03 0.06 0.10 -0.04 1.99 2.08 2gt3A4 GLU 154 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 2gt3A4 GLU 154 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.10 2gt3A4 GLU 154 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2gt3A4 ARG 155 H -0.09 0.67 -0.12 -0.55 8.46 8.37 2gt3A4 ARG 155 HA -0.08 0.01 0.46 -0.75 4.34 3.99 2gt3A4 ARG 155 HB3 -0.16 -0.06 0.01 -0.04 1.80 1.54 2gt3A4 ARG 155 HG3 -0.06 0.12 0.09 -0.04 1.67 1.78 2gt3A4 ARG 155 HD3 -0.06 -0.01 0.00 -0.04 3.22 3.11 2gt3A4 ARG 155 HB2 -0.19 0.10 0.25 -0.04 1.90 2.01 2gt3A4 ARG 155 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 2gt3A4 ARG 155 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2gt3A4 PHE 156 H -0.05 0.68 -0.25 -0.55 8.34 8.17 2gt3A4 PHE 156 HA -0.22 0.00 0.47 -0.75 4.62 4.12 2gt3A4 PHE 156 HB3 -0.21 0.14 0.26 -0.04 3.06 3.21 2gt3A4 PHE 156 HD2 -0.12 0.07 -0.02 -0.04 7.28 7.18 2gt3A4 PHE 156 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 2gt3A4 PHE 156 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 2gt3A4 PHE 156 HB2 -0.41 0.02 0.13 -0.04 3.15 2.85 2gt3A4 GLN 157 H -0.03 0.46 -0.23 -0.55 8.47 8.12 2gt3A4 GLN 157 HA -0.32 0.03 0.35 -0.75 4.36 3.67 2gt3A4 GLN 157 HB3 -0.07 0.11 0.11 -0.04 2.02 2.13 2gt3A4 GLN 157 HG3 -0.08 0.01 0.10 -0.04 2.39 2.37 2gt3A4 GLN 157 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 2gt3A4 GLN 157 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 2gt3A4 GLN 157 HB2 -0.03 0.10 0.20 -0.04 2.15 2.38 2gt3A4 GLN 157 HG2 -0.08 -0.02 -0.03 -0.04 2.40 2.23 2gt3A4 ALA 158 H -0.13 0.30 -0.41 -0.55 8.40 7.61 2gt3A4 ALA 158 HA -0.11 0.07 0.59 -0.75 4.34 4.13 2gt3A4 ALA 158 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 2gt3A4 ALA 159 H -0.19 0.35 -0.10 -0.55 8.40 7.91 2gt3A4 ALA 159 HA -0.10 0.03 0.47 -0.75 4.34 3.98 2gt3A4 ALA 159 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 2gt3A4 MET 160 H -0.56 0.89 0.08 -0.55 8.47 8.33 2gt3A4 MET 160 HA -0.20 0.01 0.40 -0.75 4.52 3.97 2gt3A4 MET 160 HB3 -0.83 -0.08 0.07 -0.04 2.03 1.14 2gt3A4 MET 160 HG3 -0.51 -0.02 0.08 -0.04 2.56 2.07 2gt3A4 MET 160 HE3 -0.16 -0.06 -0.20 -0.04 2.10 1.64 2gt3A4 MET 160 HB2 -0.32 -0.02 0.02 -0.04 2.15 1.79 2gt3A4 MET 160 HG2 -1.49 -0.09 -0.15 -0.04 2.63 0.86 2gt3A4 LEU 161 H -0.22 0.27 -0.52 -0.55 8.37 7.36 2gt3A4 LEU 161 HA -0.10 0.09 0.42 -0.75 4.35 4.01 2gt3A4 LEU 161 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.49 2gt3A4 LEU 161 HG -0.06 -0.11 0.03 -0.04 1.64 1.46 2gt3A4 LEU 161 HD13 -0.10 0.03 0.05 -0.04 0.93 0.87 2gt3A4 LEU 161 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.76 2gt3A4 LEU 161 HB2 -0.12 0.20 0.34 -0.04 1.64 2.01 2gt3A4 ALA 162 H -0.10 0.61 -0.12 -0.55 8.40 8.24 2gt3A4 ALA 162 HA -0.05 -0.02 0.48 -0.75 4.34 3.99 2gt3A4 ALA 162 HB3 -0.05 0.05 0.20 -0.04 1.41 1.58 2gt3A4 ALA 163 H -0.08 0.27 -0.66 -0.55 8.40 7.38 2gt3A4 ALA 163 HA -0.03 0.07 0.64 -0.75 4.34 4.26 2gt3A4 ALA 163 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 2gt3A4 ASP 164 H -0.05 0.47 -0.57 -0.55 8.40 7.70 2gt3A4 ASP 164 HA -0.04 0.06 0.29 -0.75 4.63 4.19 2gt3A4 ASP 164 HB3 -0.02 0.07 0.33 -0.04 2.70 3.04 2gt3A4 ASP 164 HB2 -0.02 -0.01 -0.38 -0.04 2.71 2.26 2gt3A4 ASP 165 H -0.07 0.53 -0.02 -0.55 8.40 8.30 2gt3A4 ASP 165 HA -0.03 0.15 0.99 -0.75 4.63 4.98 2gt3A4 ASP 165 HB3 -0.05 -0.17 -0.01 -0.04 2.70 2.44 2gt3A4 ASP 165 HB2 -0.08 0.19 0.12 -0.04 2.71 2.90 2gt3A4 ASP 166 H -0.03 0.20 0.04 -0.55 8.40 8.07 2gt3A4 ASP 166 HA -0.04 0.20 0.60 -0.75 4.63 4.64 2gt3A4 ASP 166 HB3 -0.03 0.01 0.04 -0.04 2.70 2.69 2gt3A4 ASP 166 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.78 2gt3A4 ARG 167 H -0.03 -0.00 -0.69 -0.55 8.46 7.19 2gt3A4 ARG 167 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2gt3A4 ARG 167 HB3 0.06 0.04 -0.14 -0.04 1.80 1.71 2gt3A4 ARG 167 HG3 0.04 -0.08 0.09 -0.04 1.67 1.68 2gt3A4 ARG 167 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2gt3A4 ARG 167 HB2 0.01 -0.02 -0.00 -0.04 1.90 1.84 2gt3A4 ARG 167 HG2 0.05 0.21 0.07 -0.04 1.67 1.96 2gt3A4 ARG 167 HD2 0.01 -0.10 0.01 -0.04 3.22 3.10 2gt3A4 HIS 168 H 0.12 0.07 0.16 -0.55 8.41 8.21 2gt3A4 HIS 168 HA 0.00 0.17 0.71 -0.75 4.63 4.76 2gt3A4 HIS 168 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.16 2gt3A4 HIS 168 HD2 0.01 -0.01 0.08 -0.04 6.97 7.00 2gt3A4 HIS 168 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.69 2gt3A4 HIS 168 HB2 -0.04 0.02 0.09 -0.04 3.26 3.29 2gt3A4 ILE 169 H -0.40 0.16 0.15 -0.55 8.25 7.62 2gt3A4 ILE 169 HA 0.01 0.02 0.57 -0.75 4.18 4.03 2gt3A4 ILE 169 HB -0.17 -0.00 0.21 -0.04 1.89 1.89 2gt3A4 ILE 169 HG13 0.02 0.05 -0.01 -0.04 1.21 1.23 2gt3A4 ILE 169 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2gt3A4 ILE 169 HD13 0.05 0.04 0.06 -0.04 0.88 0.98 2gt3A4 ILE 169 HG12 0.28 -0.03 -0.05 -0.04 1.49 1.65 2gt3A4 THR 170 H -0.02 0.18 0.43 -0.55 8.28 8.32 2gt3A4 THR 170 HA -0.02 0.13 0.72 -0.75 4.39 4.48 2gt3A4 THR 170 HB 0.05 0.01 0.08 -0.04 4.32 4.41 2gt3A4 THR 170 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 2gt3A4 THR 171 H -0.03 0.17 0.19 -0.55 8.28 8.06 2gt3A4 THR 171 HA 0.01 0.31 0.51 -0.75 4.39 4.47 2gt3A4 THR 171 HB -0.02 0.04 0.28 -0.04 4.32 4.57 2gt3A4 THR 171 HG23 -0.05 -0.02 -0.05 -0.04 1.22 1.06 2gt3A4 GLU 172 H -0.03 0.35 0.34 -0.55 8.60 8.71 2gt3A4 GLU 172 HA -0.06 0.15 0.88 -0.75 4.29 4.51 2gt3A4 GLU 172 HB3 -0.04 0.13 -0.08 -0.04 1.99 1.96 2gt3A4 GLU 172 HG3 -0.09 -0.11 0.27 -0.04 2.34 2.37 2gt3A4 GLU 172 HB2 -0.06 -0.03 0.01 -0.04 2.09 1.97 2gt3A4 GLU 172 HG2 -0.02 0.11 0.05 -0.04 2.34 2.44 2gt3A4 ILE 173 H -0.07 0.23 0.17 -0.55 8.25 8.02 2gt3A4 ILE 173 HA -0.20 0.27 1.15 -0.75 4.18 4.65 2gt3A4 ILE 173 HB -0.06 -0.02 0.11 -0.04 1.89 1.87 2gt3A4 ILE 173 HG13 -0.10 -0.03 -0.43 -0.04 1.21 0.61 2gt3A4 ILE 173 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.74 2gt3A4 ILE 173 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 2gt3A4 ILE 173 HG12 -0.08 -0.02 -0.07 -0.04 1.49 1.27 2gt3A4 ALA 174 H -0.23 0.58 0.30 -0.55 8.40 8.50 2gt3A4 ALA 174 HA -0.01 0.06 0.68 -0.75 4.34 4.32 2gt3A4 ALA 174 HB3 0.06 0.01 -0.10 -0.04 1.41 1.33 2gt3A4 ASN 175 H 0.06 0.07 0.10 -0.55 8.53 8.22 2gt3A4 ASN 175 HA 0.05 0.03 0.32 -0.75 4.76 4.40 2gt3A4 ASN 175 HB3 0.05 0.06 -0.11 -0.04 2.79 2.74 2gt3A4 ASN 175 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.93 2gt3A4 ASN 175 HD22 0.00 0.01 -0.02 -0.04 7.74 7.68 2gt3A4 ASN 175 HB2 0.04 -0.05 0.11 -0.04 2.88 2.93 2gt3A4 ALA 176 H 0.05 0.25 0.19 -0.55 8.40 8.35 2gt3A4 ALA 176 HA 0.06 -0.03 0.41 -0.75 4.34 4.03 2gt3A4 ALA 176 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 2gt3A4 THR 177 H -0.56 0.05 0.15 -0.55 8.28 7.38 2gt3A4 THR 177 HA -0.08 0.19 0.67 -0.75 4.39 4.42 2gt3A4 THR 177 HB -0.12 0.03 -0.02 -0.04 4.32 4.16 2gt3A4 THR 177 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 2gt3A4 PRO 178 HA -0.15 0.09 0.51 -0.51 4.44 4.38 2gt3A4 PRO 178 HB3 -0.14 0.02 0.07 -0.04 2.02 1.93 2gt3A4 PRO 178 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2gt3A4 PRO 178 HD3 -0.05 0.16 0.18 -0.04 3.65 3.90 2gt3A4 PRO 178 HB2 -0.19 0.02 0.11 -0.04 2.28 2.19 2gt3A4 PRO 178 HG2 -0.04 0.05 0.11 -0.04 2.03 2.11 2gt3A4 PRO 178 HD2 -0.04 0.08 0.12 -0.04 3.68 3.80 2gt3A4 PHE 179 H 0.09 0.25 0.20 -0.55 8.34 8.33 2gt3A4 PHE 179 HA -0.03 0.28 0.70 -0.75 4.62 4.82 2gt3A4 PHE 179 HB3 -0.15 0.01 -0.12 -0.04 3.06 2.75 2gt3A4 PHE 179 HD2 -0.13 0.09 -0.27 -0.04 7.28 6.93 2gt3A4 PHE 179 HE2 -0.06 -0.01 -0.21 -0.04 7.38 7.07 2gt3A4 PHE 179 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 2gt3A4 PHE 179 HB2 -0.06 -0.03 -0.25 -0.04 3.15 2.78 2gt3A4 TYR 180 H 0.21 0.32 0.30 -0.55 8.29 8.57 2gt3A4 TYR 180 HA -0.38 0.16 0.92 -0.75 4.56 4.50 2gt3A4 TYR 180 HB3 -0.01 0.08 0.02 -0.04 2.98 3.02 2gt3A4 TYR 180 HD2 -0.10 0.02 0.09 -0.04 7.15 7.13 2gt3A4 TYR 180 HE2 -0.08 -0.01 0.03 -0.04 6.85 6.74 2gt3A4 TYR 180 HB2 -0.04 0.02 0.22 -0.04 3.06 3.21 2gt3A4 TYR 181 H -0.08 0.13 0.15 -0.55 8.29 7.93 2gt3A4 TYR 181 HA 0.20 0.19 0.56 -0.75 4.56 4.76 2gt3A4 TYR 181 HB3 0.10 0.11 0.02 -0.04 2.98 3.17 2gt3A4 TYR 181 HD2 0.15 0.05 -0.06 -0.04 7.15 7.25 2gt3A4 TYR 181 HE2 0.23 -0.02 -0.10 -0.04 6.85 6.91 2gt3A4 TYR 181 HB2 0.08 -0.02 0.09 -0.04 3.06 3.17 2gt3A4 ALA 182 H 0.22 0.57 0.36 -0.55 8.40 9.01 2gt3A4 ALA 182 HA 0.23 0.12 0.68 -0.75 4.34 4.62 2gt3A4 ALA 182 HB3 0.05 -0.05 0.01 -0.04 1.41 1.38 2gt3A4 GLU 183 H 0.28 0.04 0.17 -0.55 8.60 8.54 2gt3A4 GLU 183 HA 0.12 0.24 0.40 -0.75 4.29 4.29 2gt3A4 GLU 183 HB3 0.08 -0.18 0.06 -0.04 1.99 1.91 2gt3A4 GLU 183 HG3 0.09 0.10 0.12 -0.04 2.34 2.61 2gt3A4 GLU 183 HB2 0.24 0.02 0.19 -0.04 2.09 2.50 2gt3A4 GLU 183 HG2 0.06 -0.04 0.18 -0.04 2.34 2.50 2gt3A4 ASP 184 H 0.06 0.18 0.21 -0.55 8.40 8.30 2gt3A4 ASP 184 HA 0.05 0.14 0.51 -0.75 4.63 4.57 2gt3A4 ASP 184 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 2gt3A4 ASP 184 HB2 0.01 0.08 0.08 -0.04 2.71 2.83 2gt3A4 ASP 185 H 0.02 0.02 -0.09 -0.55 8.40 7.80 2gt3A4 ASP 185 HA -0.00 0.14 0.28 -0.75 4.63 4.29 2gt3A4 ASP 185 HB3 -0.19 0.04 -0.12 -0.04 2.70 2.39 2gt3A4 ASP 185 HB2 -0.11 -0.11 0.05 -0.04 2.71 2.50 2gt3A4 HIS 186 H 0.16 0.03 -0.74 -0.55 8.41 7.32 2gt3A4 HIS 186 HA 0.66 0.11 0.65 -0.75 4.63 5.30 2gt3A4 HIS 186 HB3 0.46 -0.06 -0.03 -0.04 3.20 3.53 2gt3A4 HIS 186 HD2 0.18 -0.11 0.03 -0.04 6.97 7.03 2gt3A4 HIS 186 HE1 0.10 0.04 -0.05 -0.04 7.75 7.79 2gt3A4 HIS 186 HB2 0.20 0.10 -0.03 -0.04 3.26 3.49 2gt3A4 GLN 187 H 0.24 0.47 -0.00 -0.55 8.47 8.63 2gt3A4 GLN 187 HA 0.24 -0.16 0.46 -0.75 4.36 4.14 2gt3A4 GLN 187 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2gt3A4 GLN 187 HG3 0.06 -0.12 0.22 -0.04 2.39 2.51 2gt3A4 GLN 187 HE21 -0.02 -0.16 0.07 -0.04 6.97 6.82 2gt3A4 GLN 187 HE22 0.10 0.13 0.09 -0.04 7.69 7.97 2gt3A4 GLN 187 HB2 0.09 0.16 0.21 -0.04 2.15 2.56 2gt3A4 GLN 187 HG2 -0.06 0.01 0.12 -0.04 2.40 2.42 2gt3A4 GLN 188 H 0.35 0.06 0.24 -0.55 8.47 8.58 2gt3A4 GLN 188 HA 0.56 0.01 0.37 -0.75 4.36 4.54 2gt3A4 GLN 188 HB3 -0.33 -0.04 0.24 -0.04 2.02 1.85 2gt3A4 GLN 188 HG3 0.02 0.05 0.08 -0.04 2.39 2.50 2gt3A4 GLN 188 HE21 -0.08 -0.15 0.01 -0.04 6.97 6.71 2gt3A4 GLN 188 HE22 -0.28 0.06 0.09 -0.04 7.69 7.52 2gt3A4 GLN 188 HB2 -0.23 0.19 -0.17 -0.04 2.15 1.90 2gt3A4 GLN 188 HG2 -0.97 -0.05 0.11 -0.04 2.40 1.45 2gt3A4 TYR 189 H 0.48 0.24 -0.03 -0.55 8.29 8.43 2gt3A4 TYR 189 HA -0.12 0.23 0.36 -0.75 4.56 4.27 2gt3A4 TYR 189 HB3 -0.81 -0.21 0.19 -0.04 2.98 2.12 2gt3A4 TYR 189 HD2 -0.72 0.19 -0.05 -0.04 7.15 6.53 2gt3A4 TYR 189 HE2 -0.62 -0.04 -0.02 -0.04 6.85 6.14 2gt3A4 TYR 189 HB2 -0.22 0.22 0.17 -0.04 3.06 3.18 2gt3A4 LEU 190 H 0.32 0.10 0.02 -0.55 8.37 8.26 2gt3A4 LEU 190 HA 0.04 0.18 0.30 -0.75 4.35 4.12 2gt3A4 LEU 190 HB3 0.25 0.02 -0.11 -0.04 1.64 1.76 2gt3A4 LEU 190 HG 0.02 -0.02 -0.15 -0.04 1.64 1.46 2gt3A4 LEU 190 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 2gt3A4 LEU 190 HD23 0.20 -0.06 -0.25 -0.04 0.89 0.75 2gt3A4 LEU 190 HB2 0.25 0.07 0.02 -0.04 1.64 1.93 2gt3A4 HIS 191 H 0.45 -0.01 -0.96 -0.55 8.41 7.35 2gt3A4 HIS 191 HA 0.18 0.08 0.34 -0.75 4.63 4.48 2gt3A4 HIS 191 HB3 -0.11 -0.08 0.04 -0.04 3.20 3.01 2gt3A4 HIS 191 HD2 -0.12 0.00 -0.16 -0.04 6.97 6.66 2gt3A4 HIS 191 HE1 -0.12 -0.02 -0.03 -0.04 7.75 7.53 2gt3A4 HIS 191 HB2 -0.21 -0.07 0.01 -0.04 3.26 2.96 2gt3A4 LYS 192 H -0.27 0.35 -0.06 -0.55 8.42 7.88 2gt3A4 LYS 192 HA -0.60 0.05 0.56 -0.75 4.32 3.58 2gt3A4 LYS 192 HB3 -0.51 0.04 0.17 -0.04 1.79 1.45 2gt3A4 LYS 192 HG3 -0.29 -0.01 0.09 -0.04 1.46 1.21 2gt3A4 LYS 192 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.47 2gt3A4 LYS 192 HE3 -0.14 -0.01 0.01 -0.04 2.99 2.81 2gt3A4 LYS 192 HB2 -0.36 0.01 0.10 -0.04 1.87 1.58 2gt3A4 LYS 192 HG2 -0.32 -0.06 -0.05 -0.04 1.46 0.99 2gt3A4 LYS 192 HD2 -0.19 0.02 0.02 -0.04 1.69 1.49 2gt3A4 LYS 192 HE2 -0.09 -0.05 -0.00 -0.04 2.99 2.80 2gt3A4 ASN 193 H -0.45 0.64 -0.11 -0.55 8.53 8.07 2gt3A4 ASN 193 HA -0.14 0.24 0.98 -0.75 4.76 5.08 2gt3A4 ASN 193 HB3 -0.30 -0.02 -0.03 -0.04 2.79 2.41 2gt3A4 ASN 193 HD21 -0.69 -0.00 -0.09 -0.04 7.03 6.21 2gt3A4 ASN 193 HD22 -0.28 0.02 -0.10 -0.04 7.74 7.34 2gt3A4 ASN 193 HB2 -0.48 -0.13 0.06 -0.04 2.88 2.30 2gt3A4 PRO 194 HA 0.03 0.24 0.53 -0.51 4.44 4.73 2gt3A4 PRO 194 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2gt3A4 PRO 194 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 2gt3A4 PRO 194 HD3 -0.07 0.41 -0.09 -0.04 3.65 3.86 2gt3A4 PRO 194 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 2gt3A4 PRO 194 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 2gt3A4 PRO 194 HD2 0.09 -0.01 0.19 -0.04 3.68 3.90 2gt3A4 TYR 195 H 0.24 0.09 -0.26 -0.55 8.29 7.80 2gt3A4 TYR 195 HA -0.02 0.22 0.75 -0.75 4.56 4.76 2gt3A4 TYR 195 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.90 2gt3A4 TYR 195 HD2 -0.06 -0.01 0.00 -0.04 7.15 7.04 2gt3A4 TYR 195 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.71 2gt3A4 TYR 195 HB2 -0.04 0.01 0.11 -0.04 3.06 3.10 2gt3A4 GLY 196 H -0.15 0.28 -0.66 -0.55 8.43 7.36 2gt3A4 GLY 196 HA2 -0.43 0.07 0.42 -0.51 4.01 3.55 2gt3A4 GLY 196 HA3 -0.07 0.03 0.22 -0.51 4.01 3.68 2gt3A4 TYR 197 H 0.38 0.05 0.08 -0.55 8.29 8.24 2gt3A4 TYR 197 HA 0.01 0.06 0.44 -0.75 4.56 4.31 2gt3A4 TYR 197 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 2gt3A4 TYR 197 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 2gt3A4 TYR 197 HE2 -0.05 0.02 0.01 -0.04 6.85 6.79 2gt3A4 TYR 197 HB2 0.25 -0.08 0.17 -0.04 3.06 3.37 2gt3A4 CYS 198 H 0.08 0.01 0.21 -0.55 8.50 8.25 2gt3A4 CYS 198 HA 0.02 0.13 0.88 -0.75 4.58 4.86 2gt3A4 CYS 198 HB3 -0.02 -0.00 -0.03 -0.04 2.97 2.87 2gt3A4 CYS 198 HB2 0.00 0.00 0.08 -0.04 2.97 3.01 2gt3A4 GLY 199 H 0.03 0.01 0.14 -0.55 8.43 8.07 2gt3A4 GLY 199 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 2gt3A4 GLY 199 HA3 0.01 0.03 0.35 -0.51 4.01 3.90 2gt3A4 ILE 200 H -0.08 0.12 0.30 -0.55 8.25 8.05 2gt3A4 ILE 200 HA -0.20 -0.02 0.44 -0.75 4.18 3.64 2gt3A4 ILE 200 HB -0.16 -0.01 0.14 -0.04 1.89 1.81 2gt3A4 ILE 200 HG13 -0.24 0.03 -0.22 -0.04 1.21 0.74 2gt3A4 ILE 200 HG23 -0.08 -0.01 0.12 -0.04 0.93 0.92 2gt3A4 ILE 200 HD13 -0.38 -0.04 -0.04 -0.04 0.88 0.39 2gt3A4 ILE 200 HG12 -0.21 -0.08 -0.30 -0.04 1.49 0.85 2gt3A4 GLY 201 H -0.04 0.20 0.08 -0.55 8.43 8.12 2gt3A4 GLY 201 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 2gt3A4 GLY 201 HA3 0.05 0.10 0.64 -0.51 4.01 4.29 2gt3A4 GLY 202 H 0.05 0.18 0.14 -0.55 8.43 8.26 2gt3A4 GLY 202 HA2 0.02 0.16 0.93 -0.51 4.01 4.61 2gt3A4 GLY 202 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 2gt3A4 ILE 203 H 0.02 0.24 0.13 -0.55 8.25 8.09 2gt3A4 ILE 203 HA 0.05 0.16 0.77 -0.75 4.18 4.40 2gt3A4 ILE 203 HB 0.06 0.08 -0.07 -0.04 1.89 1.92 2gt3A4 ILE 203 HG13 0.01 -0.10 -0.08 -0.04 1.21 0.99 2gt3A4 ILE 203 HG23 0.04 -0.02 -0.66 -0.04 0.93 0.24 2gt3A4 ILE 203 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.58 2gt3A4 ILE 203 HG12 -0.01 0.11 -0.41 -0.04 1.49 1.15 2gt3A4 GLY 204 H 0.08 0.13 0.02 -0.55 8.43 8.11 2gt3A4 GLY 204 HA2 0.05 0.01 0.29 -0.51 4.01 3.86 2gt3A4 GLY 204 HA3 0.03 0.19 0.87 -0.51 4.01 4.58 2gt3A4 VAL 205 H 0.09 0.24 0.13 -0.55 8.24 8.15 2gt3A4 VAL 205 HA 0.03 0.18 0.87 -0.75 4.13 4.46 2gt3A4 VAL 205 HB 0.14 -0.06 0.04 -0.04 2.12 2.19 2gt3A4 VAL 205 HG13 -0.03 0.04 -0.24 -0.04 0.97 0.70 2gt3A4 VAL 205 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 2gt3A4 CYS 206 H 0.01 0.19 0.10 -0.55 8.50 8.25 2gt3A4 CYS 206 HA 0.03 0.20 0.91 -0.75 4.58 4.97 2gt3A4 CYS 206 HB3 0.01 -0.02 0.05 -0.04 2.97 2.98 2gt3A4 CYS 206 HB2 0.01 0.02 -0.02 -0.04 2.97 2.94 2gt3A4 LEU 207 H 0.00 0.21 0.14 -0.55 8.37 8.18 2gt3A4 LEU 207 HA -0.03 0.24 0.86 -0.75 4.35 4.67 2gt3A4 LEU 207 HB3 -0.05 -0.02 -0.16 -0.04 1.64 1.37 2gt3A4 LEU 207 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 2gt3A4 LEU 207 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2gt3A4 LEU 207 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 2gt3A4 LEU 207 HB2 -0.05 0.05 0.03 -0.04 1.64 1.64 2gt3A4 PRO 208 HA -0.01 0.12 0.50 -0.51 4.44 4.54 2gt3A4 PRO 208 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2gt3A4 PRO 208 HG3 -0.02 0.09 0.06 -0.04 2.03 2.11 2gt3A4 PRO 208 HD3 -0.03 0.21 0.17 -0.04 3.65 3.96 2gt3A4 PRO 208 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.22 2gt3A4 PRO 208 HG2 -0.02 -0.00 -0.01 -0.04 2.03 1.96 2gt3A4 PRO 208 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 2gt3A4 PRO 209 HA -0.01 0.10 0.51 -0.51 4.44 4.54 2gt3A4 PRO 209 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2gt3A4 PRO 209 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2gt3A4 PRO 209 HD3 -0.00 0.13 0.20 -0.04 3.65 3.93 2gt3A4 PRO 209 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2gt3A4 PRO 209 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 2gt3A4 PRO 209 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 2gt3A4 GLU 210 H -0.01 0.30 0.19 -0.55 8.60 8.53 2gt3A4 GLU 210 HA -0.02 -0.01 0.29 -0.75 4.29 3.80 2gt3A4 GLU 210 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2gt3A4 GLU 210 HG3 -0.02 -0.06 -0.11 -0.04 2.34 2.11 2gt3A4 GLU 210 HB2 -0.02 0.09 0.13 -0.04 2.09 2.26 2gt3A4 GLU 210 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2gt3A4 ALA 211 H -0.01 0.12 0.14 -0.55 8.40 8.11 2gt3A4 ALA 211 HA -0.01 0.14 0.26 -0.75 4.34 3.98 2gt3A4 ALA 211 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47