============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 2 0.840 60.720 -3.427 -0.514 -99.200 -91.000 HIS 5 0.900 61.719 0.617 -10.477 -99.200 -91.000 HIS 25 0.900 46.715 -3.958 5.299 -99.200 -91.000 PHE 37 1.000 52.943 11.553 -6.627 -99.200 -91.000 PHE 47 1.000 40.390 15.415 1.926 -99.200 -91.000 PHE 61 1.000 46.354 9.938 6.411 -99.200 -91.000 HIS 66 0.900 45.014 -0.894 5.093 -99.200 -91.000 PHE 69 1.000 46.532 6.630 -2.199 -99.200 -91.000 TYR 82 0.840 29.362 14.648 11.834 -99.200 -91.000 HIS 84 0.900 36.200 21.744 9.796 -99.200 -91.000 PHE 88 1.000 35.357 17.350 17.008 -99.200 -91.000 PHE 102 1.000 43.029 2.645 8.996 -99.200 -91.000 PHE 106 1.000 35.648 4.413 11.673 -99.200 -91.000 PHE 117 1.000 30.484 4.133 23.567 -99.200 -91.000 PHE 118 1.000 34.367 7.399 22.743 -99.200 -91.000 TYR 154 0.840 39.294 2.379 34.668 -99.200 -91.000 PHE 160 1.000 39.585 3.972 40.868 -99.200 -91.000 HIS 162 0.900 30.101 8.279 35.528 -99.200 -91.000 HIS 167 0.900 40.427 14.239 38.862 -99.200 -91.000 PHE 187 1.000 42.161 -0.640 42.708 -99.200 -91.000 PHE 189 1.000 53.311 -2.853 43.934 -99.200 -91.000 HIS 191 0.900 42.529 0.422 47.346 -99.200 -91.000 HIS 198 0.900 38.937 2.744 45.569 -99.200 -91.000 HIS 199 0.900 41.545 10.432 49.519 -99.200 -91.000 PHE 204 1.000 49.150 12.610 43.152 -99.200 -91.000 PHE 208 1.000 44.842 3.051 37.264 -99.200 -91.000 PHE 213 1.000 58.811 -3.143 34.753 -99.200 -91.000 HIS 219 0.900 55.195 -0.303 48.458 -99.200 -91.000 PHE 221 1.000 65.676 0.126 47.032 -99.200 -91.000 TYR 224 0.840 65.150 -2.355 52.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3my3A1 ASP 148 HA 0.06 -0.01 0.19 -0.75 4.63 4.12 3my3A1 ASP 148 HB2 0.04 0.03 -0.01 -0.04 2.71 2.73 3my3A1 ASP 148 HB3 0.05 0.03 -0.09 -0.04 2.70 2.65 3my3A1 TYR 149 H 0.20 0.50 0.13 -0.55 8.29 8.57 3my3A1 TYR 149 HA 0.03 -0.01 0.49 -0.75 4.56 4.32 3my3A1 TYR 149 HB2 0.02 0.00 0.06 -0.04 3.06 3.10 3my3A1 TYR 149 HB3 0.02 0.01 0.07 -0.04 2.98 3.04 3my3A1 TYR 149 HD2 0.02 0.06 0.12 -0.04 7.15 7.32 3my3A1 TYR 149 HE2 0.02 0.00 0.04 -0.04 6.85 6.87 3my3A1 VAL 150 H 0.12 -0.04 -0.03 -0.55 8.24 7.74 3my3A1 VAL 150 HA 0.11 0.21 0.38 -0.75 4.13 4.07 3my3A1 VAL 150 HB 0.05 0.03 0.18 -0.04 2.12 2.34 3my3A1 VAL 150 HG13 0.02 -0.49 0.17 -0.04 0.97 0.62 3my3A1 VAL 150 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 3my3A1 ASP 151 H 0.01 0.08 0.07 -0.55 8.40 8.01 3my3A1 ASP 151 HA -0.20 0.00 0.22 -0.75 4.63 3.90 3my3A1 ASP 151 HB2 -0.03 -0.04 -0.09 -0.04 2.71 2.52 3my3A1 ASP 151 HB3 -0.11 0.03 0.11 -0.04 2.70 2.69 3my3A1 HIS 152 H -0.56 0.16 0.15 -0.55 8.41 7.61 3my3A1 HIS 152 HA 0.02 0.08 0.28 -0.75 4.63 4.25 3my3A1 HIS 152 HB2 0.01 -0.04 0.15 -0.04 3.26 3.34 3my3A1 HIS 152 HB3 0.01 0.02 0.19 -0.04 3.20 3.38 3my3A1 HIS 152 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 3my3A1 HIS 152 HE1 0.02 0.04 -0.20 -0.04 7.75 7.57 3my3A1 SER 153 H 0.08 0.20 0.09 -0.55 8.46 8.29 3my3A1 SER 153 HA 0.02 0.33 0.57 -0.75 4.49 4.65 3my3A1 SER 153 HB2 0.05 -0.84 0.22 -0.04 3.95 3.34 3my3A1 SER 153 HB3 0.04 0.10 0.22 -0.04 3.93 4.25 3my3A1 GLU 154 H 0.10 -0.02 -0.55 -0.55 8.60 7.59 3my3A1 GLU 154 HA 0.04 0.11 0.36 -0.75 4.29 4.05 3my3A1 GLU 154 HB2 0.04 0.36 0.07 -0.04 2.09 2.51 3my3A1 GLU 154 HB3 0.03 -0.07 0.25 -0.04 1.99 2.16 3my3A1 GLU 154 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 3my3A1 GLU 154 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 3my3A1 THR 155 H 0.05 1.16 -1.52 -0.55 8.28 7.42 3my3A1 THR 155 HA 0.18 0.00 0.43 -0.75 4.39 4.25 3my3A1 THR 155 HB 0.05 0.11 0.17 -0.04 4.32 4.60 3my3A1 THR 155 HG23 0.08 0.10 -0.29 -0.04 1.22 1.06 3my3A1 LEU 156 H 0.06 -0.14 -0.10 -0.55 8.37 7.64 3my3A1 LEU 156 HA 0.06 0.24 0.68 -0.75 4.35 4.57 3my3A1 LEU 156 HB2 0.08 -2.57 0.23 -0.04 1.64 -0.66 3my3A1 LEU 156 HB3 0.08 0.32 -0.09 -0.04 1.64 1.91 3my3A1 LEU 156 HG 0.06 0.20 -0.07 -0.04 1.64 1.78 3my3A1 LEU 156 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 3my3A1 LEU 156 HD23 0.05 0.05 -0.17 -0.04 0.89 0.77 3my3A1 GLN 157 H 0.04 -0.12 -0.25 -0.55 8.47 7.59 3my3A1 GLN 157 HA 0.00 0.14 0.33 -0.75 4.36 4.08 3my3A1 GLN 157 HB2 -0.04 0.08 0.05 -0.04 2.15 2.20 3my3A1 GLN 157 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 3my3A1 GLN 157 HG2 0.01 -0.06 0.21 -0.04 2.40 2.52 3my3A1 GLN 157 HG3 -0.02 0.08 0.07 -0.04 2.39 2.49 3my3A1 GLN 157 HE21 0.31 0.04 0.06 -0.04 6.97 7.34 3my3A1 GLN 157 HE22 0.07 0.06 0.05 -0.04 7.69 7.83 3my3A1 LYS 158 H -0.07 0.48 -0.29 -0.55 8.42 7.99 3my3A1 LYS 158 HA -0.17 0.01 0.15 -0.75 4.32 3.56 3my3A1 LYS 158 HB2 -0.21 0.10 0.06 -0.04 1.87 1.78 3my3A1 LYS 158 HB3 -0.87 -0.01 -0.07 -0.04 1.79 0.80 3my3A1 LYS 158 HG2 -0.40 -0.00 0.01 -0.04 1.46 1.03 3my3A1 LYS 158 HG3 -0.24 0.23 0.09 -0.04 1.46 1.51 3my3A1 LYS 158 HD2 -0.37 -0.12 -0.05 -0.04 1.69 1.11 3my3A1 LYS 158 HD3 -2.46 -0.00 -0.02 -0.04 1.68 -0.85 3my3A1 LYS 158 HE2 -0.26 0.03 -0.02 -0.04 2.99 2.70 3my3A1 LYS 158 HE3 -0.22 -0.07 -0.03 -0.04 2.99 2.63 3my3A1 LEU 159 H 0.06 0.26 -0.47 -0.55 8.37 7.67 3my3A1 LEU 159 HA 0.14 0.04 0.45 -0.75 4.35 4.23 3my3A1 LEU 159 HB2 0.06 0.17 0.19 -0.04 1.64 2.02 3my3A1 LEU 159 HB3 0.08 -0.08 -0.01 -0.04 1.64 1.59 3my3A1 LEU 159 HG 0.10 0.15 0.11 -0.04 1.64 1.97 3my3A1 LEU 159 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3my3A1 LEU 159 HD23 0.25 -0.06 -0.09 -0.04 0.89 0.94 3my3A1 VAL 160 H 0.02 0.59 0.04 -0.55 8.24 8.34 3my3A1 VAL 160 HA 0.01 0.05 0.21 -0.75 4.13 3.65 3my3A1 VAL 160 HB -0.00 0.06 0.14 -0.04 2.12 2.28 3my3A1 VAL 160 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 3my3A1 VAL 160 HG23 0.00 0.05 0.11 -0.04 0.95 1.07 3my3A1 LEU 161 H -0.01 0.25 -0.79 -0.55 8.37 7.28 3my3A1 LEU 161 HA -0.00 0.07 0.47 -0.75 4.35 4.13 3my3A1 LEU 161 HB2 -0.05 0.07 0.03 -0.04 1.64 1.65 3my3A1 LEU 161 HB3 -0.03 -0.04 0.19 -0.04 1.64 1.72 3my3A1 LEU 161 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 3my3A1 LEU 161 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.79 3my3A1 LEU 161 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3my3A1 LEU 162 H 0.03 0.39 -0.60 -0.55 8.37 7.64 3my3A1 LEU 162 HA 0.04 0.11 0.72 -0.75 4.35 4.46 3my3A1 LEU 162 HB2 0.09 0.15 0.12 -0.04 1.64 1.96 3my3A1 LEU 162 HB3 0.09 -0.14 0.01 -0.04 1.64 1.55 3my3A1 LEU 162 HG 0.07 0.14 -0.21 -0.04 1.64 1.61 3my3A1 LEU 162 HD13 0.23 -0.04 -0.08 -0.04 0.93 1.00 3my3A1 LEU 162 HD23 0.07 -0.01 0.10 -0.04 0.89 1.01 3my3A1 GLY 163 H 0.03 0.37 0.13 -0.55 8.43 8.41 3my3A1 GLY 163 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 3my3A1 GLY 163 HA3 0.03 0.09 0.71 -0.51 4.01 4.33 3my3A1 VAL 164 H 0.04 0.19 -0.10 -0.55 8.24 7.83 3my3A1 VAL 164 HA 0.04 0.22 0.63 -0.75 4.13 4.27 3my3A1 VAL 164 HB 0.05 -0.08 -0.10 -0.04 2.12 1.95 3my3A1 VAL 164 HG13 0.06 -0.00 -0.35 -0.04 0.97 0.64 3my3A1 VAL 164 HG23 0.11 0.02 -0.10 -0.04 0.95 0.94 3my3A1 ASP 165 H 0.01 0.24 0.08 -0.55 8.40 8.18 3my3A1 ASP 165 HA -0.06 0.14 0.74 -0.75 4.63 4.70 3my3A1 ASP 165 HB2 -0.00 0.13 0.05 -0.04 2.71 2.85 3my3A1 ASP 165 HB3 0.00 0.02 0.22 -0.04 2.70 2.91 3my3A1 LEU 166 H -0.15 0.31 0.10 -0.55 8.37 8.08 3my3A1 LEU 166 HA -0.02 0.08 0.30 -0.75 4.35 3.95 3my3A1 LEU 166 HB2 -0.26 0.02 0.11 -0.04 1.64 1.46 3my3A1 LEU 166 HB3 -0.06 0.09 0.04 -0.04 1.64 1.66 3my3A1 LEU 166 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 3my3A1 LEU 166 HD13 -0.04 0.04 0.04 -0.04 0.93 0.92 3my3A1 LEU 166 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3my3A1 SER 167 H -0.20 0.07 -0.24 -0.55 8.46 7.54 3my3A1 SER 167 HA -0.01 0.10 0.36 -0.75 4.49 4.19 3my3A1 SER 167 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 3my3A1 SER 167 HB3 -0.11 -0.01 0.08 -0.04 3.93 3.85 3my3A1 LYS 168 H -0.01 0.23 -0.30 -0.55 8.42 7.78 3my3A1 LYS 168 HA 0.03 0.08 0.56 -0.75 4.32 4.23 3my3A1 LYS 168 HB2 0.05 0.13 0.14 -0.04 1.87 2.15 3my3A1 LYS 168 HB3 0.08 0.06 0.05 -0.04 1.79 1.94 3my3A1 LYS 168 HG2 0.01 -0.14 0.00 -0.04 1.46 1.30 3my3A1 LYS 168 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 3my3A1 LYS 168 HD2 0.05 0.05 0.01 -0.04 1.69 1.76 3my3A1 LYS 168 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 3my3A1 LYS 168 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 3my3A1 LYS 168 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 3my3A1 ILE 169 H 0.05 0.26 -0.07 -0.55 8.25 7.93 3my3A1 ILE 169 HA 0.18 0.06 0.39 -0.75 4.18 4.06 3my3A1 ILE 169 HB 0.06 0.05 0.09 -0.04 1.89 2.05 3my3A1 ILE 169 HG12 0.07 0.05 -0.01 -0.04 1.49 1.56 3my3A1 ILE 169 HG13 0.10 -0.04 -0.07 -0.04 1.21 1.16 3my3A1 ILE 169 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.86 3my3A1 ILE 169 HD13 0.14 0.06 -0.01 -0.04 0.88 1.03 3my3A1 GLU 170 H 0.03 0.52 -0.26 -0.55 8.60 8.34 3my3A1 GLU 170 HA 0.03 0.01 0.44 -0.75 4.29 4.02 3my3A1 GLU 170 HB2 0.02 0.14 -0.13 -0.04 2.09 2.07 3my3A1 GLU 170 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.90 3my3A1 GLU 170 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.22 3my3A1 GLU 170 HG3 0.01 0.37 0.16 -0.04 2.34 2.85 3my3A1 LYS 171 H -0.04 0.39 -0.43 -0.55 8.42 7.79 3my3A1 LYS 171 HA -0.13 0.01 0.63 -0.75 4.32 4.08 3my3A1 LYS 171 HB2 -0.37 0.14 0.06 -0.04 1.87 1.66 3my3A1 LYS 171 HB3 -0.31 -0.09 0.14 -0.04 1.79 1.49 3my3A1 LYS 171 HG2 -0.07 -0.07 0.06 -0.04 1.46 1.34 3my3A1 LYS 171 HG3 -0.05 0.20 0.17 -0.04 1.46 1.73 3my3A1 LYS 171 HD2 -0.05 0.02 0.07 -0.04 1.69 1.69 3my3A1 LYS 171 HD3 -0.08 -0.05 0.05 -0.04 1.68 1.55 3my3A1 LYS 171 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3my3A1 LYS 171 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 3my3A1 HIS 172 H -0.03 0.54 -0.67 -0.55 8.41 7.70 3my3A1 HIS 172 HA -0.09 0.12 0.75 -0.75 4.63 4.66 3my3A1 HIS 172 HB2 -0.14 0.16 0.23 -0.04 3.26 3.47 3my3A1 HIS 172 HB3 -0.15 -0.16 0.09 -0.04 3.20 2.94 3my3A1 HIS 172 HD2 -0.25 -0.04 0.00 -0.04 6.97 6.63 3my3A1 HIS 172 HE1 -0.12 0.03 -0.01 -0.04 7.75 7.61 3my3A1 PRO 173 HA 0.02 0.13 0.13 -0.51 4.44 4.22 3my3A1 PRO 173 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 3my3A1 PRO 173 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 3my3A1 PRO 173 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 3my3A1 PRO 173 HG3 -0.02 0.11 0.02 -0.04 2.03 2.09 3my3A1 PRO 173 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 3my3A1 PRO 173 HD3 -0.07 0.47 -0.08 -0.04 3.65 3.93 3my3A1 GLU 174 H 0.05 0.15 -0.06 -0.55 8.60 8.19 3my3A1 GLU 174 HA 0.04 0.10 0.48 -0.75 4.29 4.15 3my3A1 GLU 174 HB2 0.06 -0.00 0.09 -0.04 2.09 2.19 3my3A1 GLU 174 HB3 0.04 0.03 0.01 -0.04 1.99 2.04 3my3A1 GLU 174 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 3my3A1 GLU 174 HG3 0.03 0.03 0.02 -0.04 2.34 2.39 3my3A1 ALA 175 H 0.11 0.12 -0.17 -0.55 8.40 7.91 3my3A1 ALA 175 HA 0.11 0.01 0.38 -0.75 4.34 4.09 3my3A1 ALA 175 HB3 0.20 0.08 0.08 -0.04 1.41 1.72 3my3A1 ALA 176 H 0.09 0.60 -0.13 -0.55 8.40 8.41 3my3A1 ALA 176 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 3my3A1 ALA 176 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 3my3A1 ASN 177 H 0.04 0.58 -0.14 -0.55 8.53 8.46 3my3A1 ASN 177 HA 0.02 0.01 0.47 -0.75 4.76 4.50 3my3A1 ASN 177 HB2 0.03 0.10 0.19 -0.04 2.88 3.16 3my3A1 ASN 177 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.71 3my3A1 ASN 177 HD21 0.02 -0.07 -0.01 -0.04 7.03 6.92 3my3A1 ASN 177 HD22 0.02 0.42 0.05 -0.04 7.74 8.18 3my3A1 LEU 178 H 0.04 0.58 -0.10 -0.55 8.37 8.34 3my3A1 LEU 178 HA 0.01 0.04 0.56 -0.75 4.35 4.20 3my3A1 LEU 178 HB2 0.04 -0.02 0.07 -0.04 1.64 1.69 3my3A1 LEU 178 HB3 0.05 0.12 0.14 -0.04 1.64 1.91 3my3A1 LEU 178 HG -0.00 -0.03 -0.35 -0.04 1.64 1.22 3my3A1 LEU 178 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3my3A1 LEU 178 HD23 0.09 0.02 -0.17 -0.04 0.89 0.79 3my3A1 LEU 179 H 0.02 0.65 -0.09 -0.55 8.37 8.40 3my3A1 LEU 179 HA -0.14 -0.04 0.33 -0.75 4.35 3.75 3my3A1 LEU 179 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 3my3A1 LEU 179 HB3 0.01 0.11 0.09 -0.04 1.64 1.80 3my3A1 LEU 179 HG -0.05 -0.04 -0.17 -0.04 1.64 1.34 3my3A1 LEU 179 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 3my3A1 LEU 179 HD23 0.04 0.00 -0.07 -0.04 0.89 0.83 3my3A1 LEU 180 H 0.00 0.55 -0.24 -0.55 8.37 8.13 3my3A1 LEU 180 HA 0.00 -0.06 0.39 -0.75 4.35 3.93 3my3A1 LEU 180 HB2 0.01 0.17 0.11 -0.04 1.64 1.89 3my3A1 LEU 180 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.49 3my3A1 LEU 180 HG 0.02 0.12 -0.01 -0.04 1.64 1.74 3my3A1 LEU 180 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3my3A1 LEU 180 HD23 0.03 -0.05 0.00 -0.04 0.89 0.82 3my3A1 ARG 181 H -0.02 0.46 -0.57 -0.55 8.46 7.78 3my3A1 ARG 181 HA -0.01 0.08 0.75 -0.75 4.34 4.41 3my3A1 ARG 181 HB2 -0.01 0.14 0.13 -0.04 1.90 2.12 3my3A1 ARG 181 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.80 3my3A1 ARG 181 HG2 -0.00 -0.06 -0.05 -0.04 1.67 1.52 3my3A1 ARG 181 HG3 -0.00 0.00 -0.18 -0.04 1.67 1.46 3my3A1 ARG 181 HD2 0.00 0.11 -0.02 -0.04 3.22 3.27 3my3A1 ARG 181 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.11 3my3A1 LEU 182 H -0.05 0.42 -0.21 -0.55 8.37 7.98 3my3A1 LEU 182 HA -0.05 0.11 0.94 -0.75 4.35 4.60 3my3A1 LEU 182 HB2 -0.18 0.07 0.04 -0.04 1.64 1.54 3my3A1 LEU 182 HB3 -0.16 -0.10 -0.07 -0.04 1.64 1.27 3my3A1 LEU 182 HG -0.11 0.26 -0.19 -0.04 1.64 1.57 3my3A1 LEU 182 HD13 -0.31 -0.01 -0.13 -0.04 0.93 0.44 3my3A1 LEU 182 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 3my3A1 ASP 183 H -0.03 0.15 0.16 -0.55 8.40 8.14 3my3A1 ASP 183 HA 0.03 0.19 0.86 -0.75 4.63 4.96 3my3A1 ASP 183 HB2 0.01 0.17 0.09 -0.04 2.71 2.95 3my3A1 ASP 183 HB3 0.00 -0.05 0.15 -0.04 2.70 2.77 3my3A1 PHE 184 H 0.18 0.19 0.17 -0.55 8.34 8.32 3my3A1 PHE 184 HA -0.03 0.11 0.27 -0.75 4.62 4.21 3my3A1 PHE 184 HB2 -0.01 0.00 0.17 -0.04 3.15 3.27 3my3A1 PHE 184 HB3 -0.00 -0.01 0.12 -0.04 3.06 3.13 3my3A1 PHE 184 HD2 0.00 0.06 -0.12 -0.04 7.28 7.18 3my3A1 PHE 184 HE2 0.03 0.05 -0.12 -0.04 7.38 7.29 3my3A1 PHE 184 HZ 0.03 0.06 -0.09 -0.04 7.32 7.29 3my3A1 GLU 185 H 0.17 0.10 -0.02 -0.55 8.60 8.30 3my3A1 GLU 185 HA 0.13 0.11 0.31 -0.75 4.29 4.08 3my3A1 GLU 185 HB2 0.12 -0.00 0.11 -0.04 2.09 2.28 3my3A1 GLU 185 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 3my3A1 GLU 185 HG2 0.06 0.04 -0.01 -0.04 2.34 2.39 3my3A1 GLU 185 HG3 0.05 0.04 -0.04 -0.04 2.34 2.34 3my3A1 LYS 186 H 0.03 -0.01 -0.16 -0.55 8.42 7.72 3my3A1 LYS 186 HA 0.00 0.16 0.50 -0.75 4.32 4.23 3my3A1 LYS 186 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 3my3A1 LYS 186 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 3my3A1 LYS 186 HG2 -0.00 0.04 -0.14 -0.04 1.46 1.31 3my3A1 LYS 186 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 3my3A1 LYS 186 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 3my3A1 LYS 186 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 3my3A1 LYS 186 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3my3A1 LYS 186 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 3my3A1 ASP 187 H -0.05 0.31 -0.11 -0.55 8.40 7.99 3my3A1 ASP 187 HA -0.02 0.24 0.92 -0.75 4.63 5.02 3my3A1 ASP 187 HB2 -0.09 0.05 0.05 -0.04 2.71 2.68 3my3A1 ASP 187 HB3 -0.05 0.06 0.01 -0.04 2.70 2.68 3my3A1 ILE 188 H -0.18 0.24 0.14 -0.55 8.25 7.91 3my3A1 ILE 188 HA -0.04 0.18 0.68 -0.75 4.18 4.25 3my3A1 ILE 188 HB -0.57 -0.01 0.16 -0.04 1.89 1.43 3my3A1 ILE 188 HG12 -0.81 0.04 -0.08 -0.04 1.49 0.60 3my3A1 ILE 188 HG13 -0.34 -0.04 -0.23 -0.04 1.21 0.55 3my3A1 ILE 188 HG23 -0.32 0.00 -0.16 -0.04 0.93 0.41 3my3A1 ILE 188 HD13 -0.18 -0.00 -0.21 -0.04 0.88 0.44 3my3A1 LYS 189 H -0.29 0.56 0.16 -0.55 8.42 8.30 3my3A1 LYS 189 HA -0.27 0.02 0.31 -0.75 4.32 3.63 3my3A1 LYS 189 HB2 -0.13 0.01 0.10 -0.04 1.87 1.80 3my3A1 LYS 189 HB3 -0.05 0.15 0.15 -0.04 1.79 1.99 3my3A1 LYS 189 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 3my3A1 LYS 189 HG3 0.05 -0.02 0.02 -0.04 1.46 1.46 3my3A1 LYS 189 HD2 0.14 -0.02 -0.02 -0.04 1.69 1.75 3my3A1 LYS 189 HD3 0.07 0.04 0.03 -0.04 1.68 1.77 3my3A1 LYS 189 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 3my3A1 LYS 189 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.97 3my3A1 GLN 190 H -0.03 0.19 -0.33 -0.55 8.47 7.75 3my3A1 GLN 190 HA 0.02 0.06 0.34 -0.75 4.36 4.02 3my3A1 GLN 190 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 3my3A1 GLN 190 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 3my3A1 GLN 190 HG2 0.01 -0.04 -0.14 -0.04 2.40 2.19 3my3A1 GLN 190 HG3 0.01 -0.00 -0.19 -0.04 2.39 2.16 3my3A1 GLN 190 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 3my3A1 GLN 190 HE22 -0.01 -0.07 -0.01 -0.04 7.69 7.55 3my3A1 MET 191 H 0.04 0.25 -0.33 -0.55 8.47 7.89 3my3A1 MET 191 HA 0.06 0.02 0.49 -0.75 4.52 4.34 3my3A1 MET 191 HB2 0.10 0.04 0.11 -0.04 2.15 2.36 3my3A1 MET 191 HB3 0.22 0.15 0.16 -0.04 2.03 2.52 3my3A1 MET 191 HG2 -0.40 0.00 -0.11 -0.04 2.63 2.09 3my3A1 MET 191 HG3 -0.09 -0.03 -0.19 -0.04 2.56 2.21 3my3A1 MET 191 HE3 -0.07 0.01 -0.03 -0.04 2.10 1.96 3my3A1 LEU 192 H 0.02 0.45 -0.08 -0.55 8.37 8.21 3my3A1 LEU 192 HA -0.01 0.04 0.31 -0.75 4.35 3.93 3my3A1 LEU 192 HB2 -0.00 0.07 0.07 -0.04 1.64 1.74 3my3A1 LEU 192 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 3my3A1 LEU 192 HG -0.05 0.19 -0.07 -0.04 1.64 1.67 3my3A1 LEU 192 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 3my3A1 LEU 192 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.87 3my3A1 LEU 193 H 0.03 0.50 -0.23 -0.55 8.37 8.12 3my3A1 LEU 193 HA 0.00 0.03 0.42 -0.75 4.35 4.05 3my3A1 LEU 193 HB2 0.04 0.10 0.12 -0.04 1.64 1.86 3my3A1 LEU 193 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 3my3A1 LEU 193 HG 0.02 0.09 0.01 -0.04 1.64 1.73 3my3A1 LEU 193 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 3my3A1 LEU 193 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3my3A1 PHE 194 H 0.16 0.46 -0.15 -0.55 8.34 8.25 3my3A1 PHE 194 HA -0.04 0.01 0.54 -0.75 4.62 4.39 3my3A1 PHE 194 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.17 3my3A1 PHE 194 HB3 -0.06 0.18 0.21 -0.04 3.06 3.35 3my3A1 PHE 194 HD2 -0.06 0.03 -0.05 -0.04 7.28 7.16 3my3A1 PHE 194 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.21 3my3A1 PHE 194 HZ -0.02 0.08 -0.21 -0.04 7.32 7.13 3my3A1 LEU 195 H -0.02 0.54 -0.15 -0.55 8.37 8.20 3my3A1 LEU 195 HA -0.52 0.01 0.30 -0.75 4.35 3.39 3my3A1 LEU 195 HB2 -0.19 0.09 0.12 -0.04 1.64 1.63 3my3A1 LEU 195 HB3 -0.44 -0.04 0.01 -0.04 1.64 1.13 3my3A1 LEU 195 HG -0.00 0.11 0.02 -0.04 1.64 1.72 3my3A1 LEU 195 HD13 -0.23 -0.02 -0.09 -0.04 0.93 0.55 3my3A1 LEU 195 HD23 -0.46 -0.01 -0.06 -0.04 0.89 0.32 3my3A1 LYS 196 H -0.12 0.54 -0.16 -0.55 8.42 8.13 3my3A1 LYS 196 HA -0.13 0.21 0.45 -0.75 4.32 4.10 3my3A1 LYS 196 HB2 -0.05 0.03 0.12 -0.04 1.87 1.92 3my3A1 LYS 196 HB3 -0.05 0.10 0.14 -0.04 1.79 1.93 3my3A1 LYS 196 HG2 -0.05 -0.00 -0.16 -0.04 1.46 1.21 3my3A1 LYS 196 HG3 -0.05 -0.03 0.00 -0.04 1.46 1.34 3my3A1 LYS 196 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3my3A1 LYS 196 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3my3A1 LYS 196 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3my3A1 LYS 196 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3my3A1 ASP 197 H -0.15 0.49 -0.22 -0.55 8.40 7.97 3my3A1 ASP 197 HA -0.08 -0.00 0.43 -0.75 4.63 4.22 3my3A1 ASP 197 HB2 -0.05 0.08 0.16 -0.04 2.71 2.86 3my3A1 ASP 197 HB3 -0.15 0.06 0.09 -0.04 2.70 2.66 3my3A1 VAL 198 H -0.42 0.46 -0.20 -0.55 8.24 7.53 3my3A1 VAL 198 HA -0.15 0.10 0.69 -0.75 4.13 4.01 3my3A1 VAL 198 HB -0.22 -0.05 0.07 -0.04 2.12 1.87 3my3A1 VAL 198 HG13 -0.57 0.02 -0.05 -0.04 0.97 0.32 3my3A1 VAL 198 HG23 -0.48 0.01 -0.07 -0.04 0.95 0.37 3my3A1 GLY 199 H -0.18 0.29 -0.45 -0.55 8.43 7.54 3my3A1 GLY 199 HA2 -0.09 0.03 0.11 -0.51 4.01 3.55 3my3A1 GLY 199 HA3 -0.09 0.11 0.70 -0.51 4.01 4.22 3my3A1 ILE 200 H -0.21 0.58 0.07 -0.55 8.25 8.14 3my3A1 ILE 200 HA -0.12 0.09 0.62 -0.75 4.18 4.01 3my3A1 ILE 200 HB -0.28 -0.08 -0.12 -0.04 1.89 1.37 3my3A1 ILE 200 HG12 -0.38 0.06 -0.08 -0.04 1.49 1.05 3my3A1 ILE 200 HG13 -0.78 -0.03 -0.10 -0.04 1.21 0.26 3my3A1 ILE 200 HG23 -0.17 0.02 -0.26 -0.04 0.93 0.48 3my3A1 ILE 200 HD13 -0.15 0.02 -0.22 -0.04 0.88 0.48 3my3A1 GLU 201 H -0.05 0.17 0.13 -0.55 8.60 8.30 3my3A1 GLU 201 HA -0.04 0.15 0.45 -0.75 4.29 4.10 3my3A1 GLU 201 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.02 3my3A1 GLU 201 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.99 3my3A1 GLU 201 HG2 -0.04 0.07 -0.06 -0.04 2.34 2.27 3my3A1 GLU 201 HG3 -0.03 0.12 0.10 -0.04 2.34 2.48 3my3A1 ASP 202 H -0.01 0.17 0.17 -0.55 8.40 8.18 3my3A1 ASP 202 HA 0.00 0.12 0.31 -0.75 4.63 4.31 3my3A1 ASP 202 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 3my3A1 ASP 202 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 3my3A1 ASN 203 H 0.00 0.07 -0.17 -0.55 8.53 7.88 3my3A1 ASN 203 HA 0.02 0.22 0.66 -0.75 4.76 4.90 3my3A1 ASN 203 HB2 0.01 0.05 0.17 -0.04 2.88 3.06 3my3A1 ASN 203 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 3my3A1 ASN 203 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 3my3A1 ASN 203 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 3my3A1 GLN 204 H 0.00 0.52 -0.58 -0.55 8.47 7.87 3my3A1 GLN 204 HA 0.03 0.16 0.81 -0.75 4.36 4.60 3my3A1 GLN 204 HB2 -0.02 0.10 -0.00 -0.04 2.15 2.18 3my3A1 GLN 204 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3my3A1 GLN 204 HG2 0.01 0.07 -0.06 -0.04 2.40 2.38 3my3A1 GLN 204 HG3 -0.00 -0.16 -0.22 -0.04 2.39 1.97 3my3A1 GLN 204 HE21 -0.01 0.06 0.02 -0.04 6.97 6.99 3my3A1 GLN 204 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 3my3A1 LEU 205 H 0.02 0.37 -0.08 -0.55 8.37 8.13 3my3A1 LEU 205 HA 0.04 0.04 0.30 -0.75 4.35 3.97 3my3A1 LEU 205 HB2 0.05 0.15 0.15 -0.04 1.64 1.95 3my3A1 LEU 205 HB3 0.07 -0.07 -0.06 -0.04 1.64 1.54 3my3A1 LEU 205 HG -0.02 0.14 -0.08 -0.04 1.64 1.64 3my3A1 LEU 205 HD13 0.04 -0.00 0.01 -0.04 0.93 0.95 3my3A1 LEU 205 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 3my3A1 GLY 206 H 0.06 0.27 -0.19 -0.55 8.43 8.01 3my3A1 GLY 206 HA2 0.08 -0.07 0.05 -0.51 4.01 3.56 3my3A1 GLY 206 HA3 0.05 0.23 0.08 -0.51 4.01 3.87 3my3A1 ALA 207 H 0.06 0.15 -0.24 -0.55 8.40 7.83 3my3A1 ALA 207 HA 0.03 0.04 0.38 -0.75 4.34 4.04 3my3A1 ALA 207 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 3my3A1 PHE 208 H 0.18 0.44 -0.18 -0.55 8.34 8.21 3my3A1 PHE 208 HA -0.07 0.07 0.54 -0.75 4.62 4.40 3my3A1 PHE 208 HB2 -0.06 0.06 0.09 -0.04 3.15 3.21 3my3A1 PHE 208 HB3 -0.05 0.03 0.13 -0.04 3.06 3.12 3my3A1 PHE 208 HD2 -0.10 0.06 -0.14 -0.04 7.28 7.06 3my3A1 PHE 208 HE2 -0.15 0.03 -0.02 -0.04 7.38 7.20 3my3A1 PHE 208 HZ -0.12 -0.02 0.01 -0.04 7.32 7.15 3my3A1 LEU 209 H 0.18 0.73 -0.08 -0.55 8.37 8.66 3my3A1 LEU 209 HA -0.03 0.06 0.34 -0.75 4.35 3.97 3my3A1 LEU 209 HB2 0.13 0.05 0.01 -0.04 1.64 1.79 3my3A1 LEU 209 HB3 0.18 -0.07 -0.04 -0.04 1.64 1.66 3my3A1 LEU 209 HG 0.23 0.15 0.04 -0.04 1.64 2.02 3my3A1 LEU 209 HD13 0.21 -0.03 -0.12 -0.04 0.93 0.94 3my3A1 LEU 209 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 3my3A1 THR 210 H 0.01 0.48 -0.30 -0.55 8.28 7.93 3my3A1 THR 210 HA 0.03 -0.01 0.45 -0.75 4.39 4.11 3my3A1 THR 210 HB 0.01 0.15 0.15 -0.04 4.32 4.58 3my3A1 THR 210 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.18 3my3A1 LYS 211 H -0.12 0.45 -0.19 -0.55 8.42 8.01 3my3A1 LYS 211 HA 0.01 0.02 0.55 -0.75 4.32 4.14 3my3A1 LYS 211 HB2 -0.08 0.02 0.14 -0.04 1.87 1.91 3my3A1 LYS 211 HB3 -0.33 0.12 0.21 -0.04 1.79 1.75 3my3A1 LYS 211 HG2 -0.09 0.03 0.00 -0.04 1.46 1.36 3my3A1 LYS 211 HG3 -0.23 -0.08 -0.24 -0.04 1.46 0.87 3my3A1 LYS 211 HD2 0.16 -0.02 0.08 -0.04 1.69 1.87 3my3A1 LYS 211 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 3my3A1 LYS 211 HE2 0.11 0.04 0.00 -0.04 2.99 3.11 3my3A1 LYS 211 HE3 0.32 -0.05 -0.01 -0.04 2.99 3.20 3my3A1 ASN 212 H -0.56 0.77 -0.04 -0.55 8.53 8.16 3my3A1 ASN 212 HA -1.22 0.07 0.59 -0.75 4.76 3.45 3my3A1 ASN 212 HB2 -1.24 0.02 -0.10 -0.04 2.88 1.52 3my3A1 ASN 212 HB3 -0.98 0.06 0.14 -0.04 2.79 1.96 3my3A1 ASN 212 HD21 -0.24 -0.09 -0.06 -0.04 7.03 6.60 3my3A1 ASN 212 HD22 -0.44 0.41 0.06 -0.04 7.74 7.73 3my3A1 HIS 213 H -0.19 0.45 -0.02 -0.55 8.41 8.10 3my3A1 HIS 213 HA -0.03 0.16 0.43 -0.75 4.63 4.44 3my3A1 HIS 213 HB2 -0.02 -0.06 0.11 -0.04 3.26 3.26 3my3A1 HIS 213 HB3 -0.07 0.15 0.05 -0.04 3.20 3.29 3my3A1 HIS 213 HD2 -0.09 -0.10 -0.23 -0.04 6.97 6.50 3my3A1 HIS 213 HE1 -0.17 0.01 0.03 -0.04 7.75 7.58 3my3A1 ALA 214 H -0.56 0.08 -0.49 -0.55 8.40 6.89 3my3A1 ALA 214 HA -0.05 0.15 0.63 -0.75 4.34 4.32 3my3A1 ALA 214 HB3 -0.15 0.02 0.00 -0.04 1.41 1.25 3my3A1 ILE 215 H -0.26 0.49 -0.30 -0.55 8.25 7.63 3my3A1 ILE 215 HA -0.16 0.04 0.14 -0.75 4.18 3.45 3my3A1 ILE 215 HB -0.23 0.08 0.07 -0.04 1.89 1.77 3my3A1 ILE 215 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 3my3A1 ILE 215 HG13 -0.25 -0.03 -0.12 -0.04 1.21 0.76 3my3A1 ILE 215 HG23 -0.75 0.04 -0.03 -0.04 0.93 0.15 3my3A1 ILE 215 HD13 0.04 0.00 -0.02 -0.04 0.88 0.85 3my3A1 PHE 216 H -0.12 0.17 -0.25 -0.55 8.34 7.59 3my3A1 PHE 216 HA -0.01 0.11 0.46 -0.75 4.62 4.43 3my3A1 PHE 216 HB2 0.00 0.04 -0.01 -0.04 3.15 3.14 3my3A1 PHE 216 HB3 -0.01 0.01 0.06 -0.04 3.06 3.08 3my3A1 PHE 216 HD2 -0.01 0.07 -0.00 -0.04 7.28 7.30 3my3A1 PHE 216 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 3my3A1 PHE 216 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21 3my3A1 SER 217 H 0.02 0.39 -0.54 -0.55 8.46 7.79 3my3A1 SER 217 HA 0.05 0.12 0.66 -0.75 4.49 4.56 3my3A1 SER 217 HB2 0.01 0.17 0.04 -0.04 3.95 4.12 3my3A1 SER 217 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 3my3A1 GLU 218 H -0.04 0.39 -0.23 -0.55 8.60 8.18 3my3A1 GLU 218 HA -0.04 0.07 0.78 -0.75 4.29 4.35 3my3A1 GLU 218 HB2 -0.07 0.13 0.05 -0.04 2.09 2.16 3my3A1 GLU 218 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.84 3my3A1 GLU 218 HG2 -0.05 0.08 -0.11 -0.04 2.34 2.21 3my3A1 GLU 218 HG3 -0.04 -0.02 -0.09 -0.04 2.34 2.15 3my3A1 ASP 219 H -0.04 0.12 0.14 -0.55 8.40 8.07 3my3A1 ASP 219 HA -0.04 0.15 0.64 -0.75 4.63 4.62 3my3A1 ASP 219 HB2 -0.03 0.14 0.13 -0.04 2.71 2.90 3my3A1 ASP 219 HB3 -0.04 -0.02 0.20 -0.04 2.70 2.80 3my3A1 LEU 220 H -0.08 0.24 0.17 -0.55 8.37 8.15 3my3A1 LEU 220 HA -0.30 0.12 0.35 -0.75 4.35 3.76 3my3A1 LEU 220 HB2 -0.12 0.10 0.12 -0.04 1.64 1.71 3my3A1 LEU 220 HB3 -0.11 -0.03 0.08 -0.04 1.64 1.54 3my3A1 LEU 220 HG -0.26 -0.03 -0.08 -0.04 1.64 1.23 3my3A1 LEU 220 HD13 -0.49 0.00 0.03 -0.04 0.93 0.43 3my3A1 LEU 220 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 3my3A1 GLU 221 H -0.09 0.10 -0.17 -0.55 8.60 7.90 3my3A1 GLU 221 HA -0.08 0.10 0.42 -0.75 4.29 3.97 3my3A1 GLU 221 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 3my3A1 GLU 221 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 3my3A1 GLU 221 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 3my3A1 GLU 221 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 3my3A1 ASN 222 H -0.08 0.15 -0.30 -0.55 8.53 7.76 3my3A1 ASN 222 HA -0.03 0.03 0.39 -0.75 4.76 4.39 3my3A1 ASN 222 HB2 -0.05 0.13 0.14 -0.04 2.88 3.06 3my3A1 ASN 222 HB3 -0.03 0.04 0.01 -0.04 2.79 2.77 3my3A1 ASN 222 HD21 -0.03 0.01 0.04 -0.04 7.03 7.02 3my3A1 ASN 222 HD22 -0.03 0.03 0.07 -0.04 7.74 7.76 3my3A1 LEU 223 H -0.16 0.39 -0.15 -0.55 8.37 7.90 3my3A1 LEU 223 HA -0.02 0.15 0.43 -0.75 4.35 4.15 3my3A1 LEU 223 HB2 -0.70 0.05 0.10 -0.04 1.64 1.06 3my3A1 LEU 223 HB3 -0.21 -0.02 -0.01 -0.04 1.64 1.37 3my3A1 LEU 223 HG -0.15 0.08 -0.11 -0.04 1.64 1.42 3my3A1 LEU 223 HD13 -0.18 0.00 -0.09 -0.04 0.93 0.62 3my3A1 LEU 223 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 3my3A1 LYS 224 H -0.24 0.56 -0.14 -0.55 8.42 8.04 3my3A1 LYS 224 HA 0.17 0.04 0.46 -0.75 4.32 4.24 3my3A1 LYS 224 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 3my3A1 LYS 224 HB3 0.06 -0.04 0.01 -0.04 1.79 1.77 3my3A1 LYS 224 HG2 0.09 -0.01 0.02 -0.04 1.46 1.51 3my3A1 LYS 224 HG3 -0.33 0.18 0.06 -0.04 1.46 1.33 3my3A1 LYS 224 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3my3A1 LYS 224 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 3my3A1 LYS 224 HE2 -0.10 -0.04 -0.21 -0.04 2.99 2.59 3my3A1 LYS 224 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 3my3A1 THR 225 H -0.00 0.50 -0.11 -0.55 8.28 8.11 3my3A1 THR 225 HA 0.06 0.00 0.47 -0.75 4.39 4.17 3my3A1 THR 225 HB 0.02 0.11 0.17 -0.04 4.32 4.58 3my3A1 THR 225 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.18 3my3A1 ARG 226 H 0.05 0.54 -0.21 -0.55 8.46 8.29 3my3A1 ARG 226 HA 0.13 -0.06 0.41 -0.75 4.34 4.07 3my3A1 ARG 226 HB2 0.08 0.13 0.19 -0.04 1.90 2.26 3my3A1 ARG 226 HB3 0.10 0.01 0.04 -0.04 1.80 1.91 3my3A1 ARG 226 HG2 0.04 -0.14 -0.02 -0.04 1.67 1.51 3my3A1 ARG 226 HG3 0.03 -0.06 0.06 -0.04 1.67 1.65 3my3A1 ARG 226 HD2 0.03 0.04 -0.10 -0.04 3.22 3.14 3my3A1 ARG 226 HD3 0.06 0.30 -0.15 -0.04 3.22 3.39 3my3A1 VAL 227 H 0.12 0.52 -0.10 -0.55 8.24 8.24 3my3A1 VAL 227 HA -0.03 0.03 0.48 -0.75 4.13 3.86 3my3A1 VAL 227 HB 0.18 0.11 0.18 -0.04 2.12 2.55 3my3A1 VAL 227 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 3my3A1 VAL 227 HG23 0.15 0.04 0.02 -0.04 0.95 1.12 3my3A1 ALA 228 H 0.11 0.55 -0.14 -0.55 8.40 8.38 3my3A1 ALA 228 HA 0.18 -0.00 0.44 -0.75 4.34 4.20 3my3A1 ALA 228 HB3 0.11 0.02 0.10 -0.04 1.41 1.59 3my3A1 TYR 229 H 0.19 0.51 -0.22 -0.55 8.29 8.22 3my3A1 TYR 229 HA 0.06 -0.01 0.46 -0.75 4.56 4.31 3my3A1 TYR 229 HB2 0.04 -0.06 0.11 -0.04 3.06 3.10 3my3A1 TYR 229 HB3 0.03 0.17 0.20 -0.04 2.98 3.34 3my3A1 TYR 229 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 3my3A1 TYR 229 HE2 0.06 0.00 -0.13 -0.04 6.85 6.74 3my3A1 LEU 230 H 0.03 0.56 -0.08 -0.55 8.37 8.33 3my3A1 LEU 230 HA -0.13 -0.00 0.33 -0.75 4.35 3.79 3my3A1 LEU 230 HB2 -0.23 0.13 0.15 -0.04 1.64 1.65 3my3A1 LEU 230 HB3 -0.17 -0.07 0.01 -0.04 1.64 1.37 3my3A1 LEU 230 HG 0.07 0.16 0.06 -0.04 1.64 1.89 3my3A1 LEU 230 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.65 3my3A1 LEU 230 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.67 3my3A1 HIS 231 H -0.11 0.50 -0.24 -0.55 8.41 8.01 3my3A1 HIS 231 HA 0.04 0.21 0.45 -0.75 4.63 4.58 3my3A1 HIS 231 HB2 0.02 0.09 0.13 -0.04 3.26 3.46 3my3A1 HIS 231 HB3 0.01 -0.09 0.02 -0.04 3.20 3.10 3my3A1 HIS 231 HD2 0.03 -0.05 -0.15 -0.04 6.97 6.76 3my3A1 HIS 231 HE1 0.01 -0.09 -0.40 -0.04 7.75 7.23 3my3A1 SER 232 H -0.03 0.51 -0.19 -0.55 8.46 8.21 3my3A1 SER 232 HA -0.01 -0.01 0.50 -0.75 4.49 4.22 3my3A1 SER 232 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 3my3A1 SER 232 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 3my3A1 LYS 233 H -0.14 0.41 -0.55 -0.55 8.42 7.58 3my3A1 LYS 233 HA -0.13 0.12 0.75 -0.75 4.32 4.30 3my3A1 LYS 233 HB2 0.03 0.09 0.08 -0.04 1.87 2.02 3my3A1 LYS 233 HB3 -0.10 -0.07 0.14 -0.04 1.79 1.72 3my3A1 LYS 233 HG2 -0.79 0.16 -0.11 -0.04 1.46 0.68 3my3A1 LYS 233 HG3 -0.31 -0.06 -0.07 -0.04 1.46 0.98 3my3A1 LYS 233 HD2 -0.07 0.07 -0.09 -0.04 1.69 1.56 3my3A1 LYS 233 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.57 3my3A1 LYS 233 HE2 0.17 -0.02 -0.03 -0.04 2.99 3.06 3my3A1 LYS 233 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3my3A1 ASN 234 H -0.06 0.52 -0.37 -0.55 8.53 8.07 3my3A1 ASN 234 HA -0.06 0.06 0.23 -0.75 4.76 4.24 3my3A1 ASN 234 HB2 -0.23 0.21 -0.09 -0.04 2.88 2.73 3my3A1 ASN 234 HB3 -0.14 -0.11 0.15 -0.04 2.79 2.65 3my3A1 ASN 234 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.83 3my3A1 ASN 234 HD22 -0.11 -0.01 -0.14 -0.04 7.74 7.44 3my3A1 PHE 235 H 0.02 0.38 -0.23 -0.55 8.34 7.96 3my3A1 PHE 235 HA -0.01 0.04 0.77 -0.75 4.62 4.66 3my3A1 PHE 235 HB2 -0.09 0.03 -0.09 -0.04 3.15 2.96 3my3A1 PHE 235 HB3 -0.04 -0.06 -0.10 -0.04 3.06 2.82 3my3A1 PHE 235 HD2 -0.08 0.05 -0.01 -0.04 7.28 7.20 3my3A1 PHE 235 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.29 3my3A1 PHE 235 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 3my3A1 SER 236 H 0.12 0.10 0.12 -0.55 8.46 8.26 3my3A1 SER 236 HA 0.11 0.19 0.42 -0.75 4.49 4.45 3my3A1 SER 236 HB2 0.03 -0.04 0.16 -0.04 3.95 4.06 3my3A1 SER 236 HB3 0.04 0.15 0.12 -0.04 3.93 4.20 3my3A1 LYS 237 H 0.03 0.16 0.16 -0.55 8.42 8.21 3my3A1 LYS 237 HA 0.25 0.16 0.55 -0.75 4.32 4.53 3my3A1 LYS 237 HB2 -0.01 -0.06 0.15 -0.04 1.87 1.91 3my3A1 LYS 237 HB3 0.01 0.11 0.04 -0.04 1.79 1.90 3my3A1 LYS 237 HG2 -0.06 0.06 0.05 -0.04 1.46 1.47 3my3A1 LYS 237 HG3 -0.19 -0.04 0.09 -0.04 1.46 1.29 3my3A1 LYS 237 HD2 -0.07 -0.03 0.04 -0.04 1.69 1.58 3my3A1 LYS 237 HD3 -0.04 0.07 0.03 -0.04 1.68 1.69 3my3A1 LYS 237 HE2 -0.12 0.03 0.00 -0.04 2.99 2.86 3my3A1 LYS 237 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.72 3my3A1 ALA 238 H 0.03 0.06 -0.09 -0.55 8.40 7.85 3my3A1 ALA 238 HA 0.01 0.15 0.43 -0.75 4.34 4.17 3my3A1 ALA 238 HB3 0.01 0.01 0.06 -0.04 1.41 1.46 3my3A1 ASP 239 H 0.07 -0.03 -0.30 -0.55 8.40 7.59 3my3A1 ASP 239 HA 0.04 0.09 0.39 -0.75 4.63 4.39 3my3A1 ASP 239 HB2 0.18 0.11 0.04 -0.04 2.71 3.00 3my3A1 ASP 239 HB3 0.20 0.07 -0.04 -0.04 2.70 2.89 3my3A1 VAL 240 H 0.06 0.60 -0.17 -0.55 8.24 8.18 3my3A1 VAL 240 HA -0.12 -0.01 0.34 -0.75 4.13 3.58 3my3A1 VAL 240 HB 0.01 0.10 0.12 -0.04 2.12 2.31 3my3A1 VAL 240 HG13 -0.12 -0.00 -0.08 -0.04 0.97 0.73 3my3A1 VAL 240 HG23 -0.27 0.02 -0.10 -0.04 0.95 0.55 3my3A1 ALA 241 H -0.01 0.46 -0.19 -0.55 8.40 8.11 3my3A1 ALA 241 HA -0.08 0.09 0.41 -0.75 4.34 4.01 3my3A1 ALA 241 HB3 -0.04 0.04 0.17 -0.04 1.41 1.54 3my3A1 GLN 242 H -0.02 0.45 -0.15 -0.55 8.47 8.20 3my3A1 GLN 242 HA -0.02 -0.01 0.49 -0.75 4.36 4.07 3my3A1 GLN 242 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.15 3my3A1 GLN 242 HB3 -0.01 0.09 0.20 -0.04 2.02 2.26 3my3A1 GLN 242 HG2 -0.02 0.14 -0.14 -0.04 2.40 2.35 3my3A1 GLN 242 HG3 -0.01 -0.10 0.05 -0.04 2.39 2.29 3my3A1 GLN 242 HE21 -0.00 -0.11 -0.02 -0.04 6.97 6.79 3my3A1 GLN 242 HE22 -0.01 0.48 0.08 -0.04 7.69 8.19 3my3A1 MET 243 H -0.06 0.53 -0.09 -0.55 8.47 8.30 3my3A1 MET 243 HA -0.06 0.06 0.34 -0.75 4.52 4.10 3my3A1 MET 243 HB2 -0.15 0.01 0.10 -0.04 2.15 2.07 3my3A1 MET 243 HB3 -0.15 -0.06 -0.02 -0.04 2.03 1.76 3my3A1 MET 243 HG2 -0.14 0.09 -0.00 -0.04 2.63 2.53 3my3A1 MET 243 HG3 -0.09 0.16 0.07 -0.04 2.56 2.66 3my3A1 MET 243 HE3 -0.71 -0.01 -0.11 -0.04 2.10 1.23 3my3A1 VAL 244 H -0.05 0.71 -0.09 -0.55 8.24 8.27 3my3A1 VAL 244 HA 0.05 0.06 0.37 -0.75 4.13 3.86 3my3A1 VAL 244 HB -0.08 0.14 0.02 -0.04 2.12 2.16 3my3A1 VAL 244 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 3my3A1 VAL 244 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.83 3my3A1 ARG 245 H -0.00 0.49 -0.29 -0.55 8.46 8.10 3my3A1 ARG 245 HA 0.15 -0.02 0.39 -0.75 4.34 4.10 3my3A1 ARG 245 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 3my3A1 ARG 245 HB3 0.00 0.10 0.15 -0.04 1.80 2.02 3my3A1 ARG 245 HG2 0.03 0.03 -0.29 -0.04 1.67 1.40 3my3A1 ARG 245 HG3 0.05 -0.07 0.03 -0.04 1.67 1.64 3my3A1 ARG 245 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3my3A1 ARG 245 HD3 0.00 -0.09 0.01 -0.04 3.22 3.11 3my3A1 LYS 246 H 0.01 0.60 -0.14 -0.55 8.42 8.34 3my3A1 LYS 246 HA 0.02 0.05 0.49 -0.75 4.32 4.12 3my3A1 LYS 246 HB2 -0.01 0.13 0.09 -0.04 1.87 2.04 3my3A1 LYS 246 HB3 0.00 -0.11 0.11 -0.04 1.79 1.75 3my3A1 LYS 246 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 3my3A1 LYS 246 HG3 0.00 0.06 0.09 -0.04 1.46 1.57 3my3A1 LYS 246 HD2 -0.00 -0.08 0.04 -0.04 1.69 1.61 3my3A1 LYS 246 HD3 -0.01 0.12 0.01 -0.04 1.68 1.76 3my3A1 LYS 246 HE2 -0.00 -0.04 0.06 -0.04 2.99 2.96 3my3A1 LYS 246 HE3 0.00 -0.09 0.05 -0.04 2.99 2.92 3my3A1 ALA 247 H 0.03 0.45 -0.48 -0.55 8.40 7.84 3my3A1 ALA 247 HA 0.04 0.12 0.74 -0.75 4.34 4.48 3my3A1 ALA 247 HB3 0.00 -0.03 -0.15 -0.04 1.41 1.20 3my3A1 PRO 248 HA 0.07 0.31 0.32 -0.51 4.44 4.63 3my3A1 PRO 248 HB2 -0.71 -0.08 -0.05 -0.04 2.28 1.40 3my3A1 PRO 248 HB3 -1.28 0.02 0.14 -0.04 2.02 0.86 3my3A1 PRO 248 HG2 -0.21 -0.03 0.06 -0.04 2.03 1.81 3my3A1 PRO 248 HG3 -0.07 0.23 0.07 -0.04 2.03 2.22 3my3A1 PRO 248 HD2 -0.02 0.01 0.03 -0.04 3.68 3.67 3my3A1 PRO 248 HD3 -0.00 0.25 -0.46 -0.04 3.65 3.40 3my3A1 PHE 249 H 0.12 0.13 -0.36 -0.55 8.34 7.68 3my3A1 PHE 249 HA -0.05 0.10 0.71 -0.75 4.62 4.63 3my3A1 PHE 249 HB2 0.09 0.05 -0.02 -0.04 3.15 3.23 3my3A1 PHE 249 HB3 0.12 -0.00 0.05 -0.04 3.06 3.19 3my3A1 PHE 249 HD2 -0.10 -0.00 -0.03 -0.04 7.28 7.11 3my3A1 PHE 249 HE2 -0.26 -0.02 -0.02 -0.04 7.38 7.03 3my3A1 PHE 249 HZ -0.20 0.08 0.12 -0.04 7.32 7.27 3my3A1 LEU 250 H 0.12 0.70 -0.26 -0.55 8.37 8.38 3my3A1 LEU 250 HA 0.13 0.04 0.14 -0.75 4.35 3.90 3my3A1 LEU 250 HB2 0.02 0.20 0.06 -0.04 1.64 1.88 3my3A1 LEU 250 HB3 0.05 -0.05 0.01 -0.04 1.64 1.61 3my3A1 LEU 250 HG -0.00 -0.05 -0.25 -0.04 1.64 1.30 3my3A1 LEU 250 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73 3my3A1 LEU 250 HD23 -0.11 0.01 -0.16 -0.04 0.89 0.59 3my3A1 LEU 251 H 0.13 0.20 -0.24 -0.55 8.37 7.92 3my3A1 LEU 251 HA 0.12 0.16 0.45 -0.75 4.35 4.32 3my3A1 LEU 251 HB2 0.14 0.03 -0.02 -0.04 1.64 1.75 3my3A1 LEU 251 HB3 0.12 -0.04 0.14 -0.04 1.64 1.82 3my3A1 LEU 251 HG 0.10 0.02 -0.04 -0.04 1.64 1.68 3my3A1 LEU 251 HD13 0.22 0.01 -0.04 -0.04 0.93 1.07 3my3A1 LEU 251 HD23 0.07 0.00 -0.17 -0.04 0.89 0.75 3my3A1 ASN 252 H 0.19 0.53 -0.57 -0.55 8.53 8.14 3my3A1 ASN 252 HA 0.01 0.06 0.61 -0.75 4.76 4.67 3my3A1 ASN 252 HB2 0.06 0.22 0.03 -0.04 2.88 3.15 3my3A1 ASN 252 HB3 -0.07 -0.08 0.05 -0.04 2.79 2.65 3my3A1 ASN 252 HD21 -0.08 -0.14 -0.17 -0.04 7.03 6.61 3my3A1 ASN 252 HD22 0.10 0.00 -0.05 -0.04 7.74 7.74 3my3A1 PHE 253 H 0.34 0.41 -0.23 -0.55 8.34 8.30 3my3A1 PHE 253 HA -0.00 0.02 0.74 -0.75 4.62 4.62 3my3A1 PHE 253 HB2 0.02 0.23 0.12 -0.04 3.15 3.47 3my3A1 PHE 253 HB3 -0.00 -0.11 -0.06 -0.04 3.06 2.84 3my3A1 PHE 253 HD2 0.02 0.01 -0.03 -0.04 7.28 7.25 3my3A1 PHE 253 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.21 3my3A1 PHE 253 HZ -0.04 0.16 0.02 -0.04 7.32 7.42 3my3A1 SER 254 H 0.04 0.08 0.13 -0.55 8.46 8.17 3my3A1 SER 254 HA 0.01 0.18 0.37 -0.75 4.49 4.30 3my3A1 SER 254 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.01 3my3A1 SER 254 HB3 -0.01 0.14 0.14 -0.04 3.93 4.16 3my3A1 VAL 255 H -0.04 0.17 0.16 -0.55 8.24 7.97 3my3A1 VAL 255 HA -0.28 0.17 0.43 -0.75 4.13 3.70 3my3A1 VAL 255 HB -0.10 -0.07 0.12 -0.04 2.12 2.03 3my3A1 VAL 255 HG13 -0.36 0.02 -0.13 -0.04 0.97 0.46 3my3A1 VAL 255 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 3my3A1 GLU 256 H -0.08 0.07 -0.13 -0.55 8.60 7.92 3my3A1 GLU 256 HA -0.10 0.11 0.38 -0.75 4.29 3.93 3my3A1 GLU 256 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 3my3A1 GLU 256 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.95 3my3A1 GLU 256 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.02 3my3A1 GLU 256 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 3my3A1 ARG 257 H -0.00 0.03 -0.29 -0.55 8.46 7.64 3my3A1 ARG 257 HA 0.03 0.07 0.45 -0.75 4.34 4.13 3my3A1 ARG 257 HB2 0.16 0.00 0.08 -0.04 1.90 2.10 3my3A1 ARG 257 HB3 0.23 0.11 0.01 -0.04 1.80 2.10 3my3A1 ARG 257 HG2 0.05 0.05 0.01 -0.04 1.67 1.74 3my3A1 ARG 257 HG3 0.03 -0.12 0.01 -0.04 1.67 1.55 3my3A1 ARG 257 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 3my3A1 ARG 257 HD3 0.04 -0.12 0.09 -0.04 3.22 3.20 3my3A1 LEU 258 H -0.01 0.63 -0.18 -0.55 8.37 8.25 3my3A1 LEU 258 HA 0.01 0.09 0.43 -0.75 4.35 4.12 3my3A1 LEU 258 HB2 -0.16 0.06 0.12 -0.04 1.64 1.62 3my3A1 LEU 258 HB3 0.17 -0.03 -0.04 -0.04 1.64 1.69 3my3A1 LEU 258 HG 0.09 0.05 -0.13 -0.04 1.64 1.61 3my3A1 LEU 258 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 3my3A1 LEU 258 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.86 3my3A1 ASP 259 H -0.17 0.54 -0.17 -0.55 8.40 8.06 3my3A1 ASP 259 HA 0.21 0.03 0.39 -0.75 4.63 4.51 3my3A1 ASP 259 HB2 -0.26 0.10 0.12 -0.04 2.71 2.63 3my3A1 ASP 259 HB3 -0.04 0.07 0.13 -0.04 2.70 2.81 3my3A1 ASN 260 H 0.02 0.52 -0.18 -0.55 8.53 8.33 3my3A1 ASN 260 HA 0.06 -0.00 0.30 -0.75 4.76 4.37 3my3A1 ASN 260 HB2 0.02 0.08 0.15 -0.04 2.88 3.09 3my3A1 ASN 260 HB3 0.02 -0.05 0.01 -0.04 2.79 2.74 3my3A1 ASN 260 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 3my3A1 ASN 260 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 3my3A1 ARG 261 H 0.06 0.53 -0.24 -0.55 8.46 8.26 3my3A1 ARG 261 HA 0.10 -0.00 0.49 -0.75 4.34 4.17 3my3A1 ARG 261 HB2 0.04 0.10 0.21 -0.04 1.90 2.21 3my3A1 ARG 261 HB3 0.16 -0.00 0.04 -0.04 1.80 1.95 3my3A1 ARG 261 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.57 3my3A1 ARG 261 HG3 -0.00 -0.08 0.04 -0.04 1.67 1.59 3my3A1 ARG 261 HD2 -0.14 -0.09 -0.08 -0.04 3.22 2.87 3my3A1 ARG 261 HD3 -0.28 0.42 0.08 -0.04 3.22 3.40 3my3A1 LEU 262 H 0.17 0.64 -0.01 -0.55 8.37 8.63 3my3A1 LEU 262 HA 0.28 0.03 0.50 -0.75 4.35 4.41 3my3A1 LEU 262 HB2 0.21 0.10 0.14 -0.04 1.64 2.04 3my3A1 LEU 262 HB3 0.19 -0.05 -0.01 -0.04 1.64 1.73 3my3A1 LEU 262 HG 0.19 0.09 0.06 -0.04 1.64 1.94 3my3A1 LEU 262 HD13 0.34 -0.01 -0.07 -0.04 0.93 1.15 3my3A1 LEU 262 HD23 0.23 -0.01 -0.03 -0.04 0.89 1.04 3my3A1 GLY 263 H 0.14 0.61 -0.17 -0.55 8.43 8.47 3my3A1 GLY 263 HA2 0.08 -0.01 0.44 -0.51 4.01 4.01 3my3A1 GLY 263 HA3 0.09 0.07 0.29 -0.51 4.01 3.95 3my3A1 PHE 264 H 0.20 0.52 -0.21 -0.55 8.34 8.30 3my3A1 PHE 264 HA -0.07 -0.02 0.44 -0.75 4.62 4.21 3my3A1 PHE 264 HB2 -0.11 -0.01 0.14 -0.04 3.15 3.13 3my3A1 PHE 264 HB3 -0.19 0.23 0.24 -0.04 3.06 3.31 3my3A1 PHE 264 HD2 -0.73 0.05 -0.02 -0.04 7.28 6.53 3my3A1 PHE 264 HE2 -0.42 0.00 -0.02 -0.04 7.38 6.89 3my3A1 PHE 264 HZ -0.17 -0.03 -0.04 -0.04 7.32 7.04 3my3A1 PHE 265 H 0.21 0.51 -0.16 -0.55 8.34 8.34 3my3A1 PHE 265 HA -0.33 0.01 0.30 -0.75 4.62 3.84 3my3A1 PHE 265 HB2 0.04 0.11 0.13 -0.04 3.15 3.40 3my3A1 PHE 265 HB3 -0.01 -0.04 0.00 -0.04 3.06 2.97 3my3A1 PHE 265 HD2 0.06 0.07 -0.04 -0.04 7.28 7.33 3my3A1 PHE 265 HE2 0.11 0.03 -0.11 -0.04 7.38 7.36 3my3A1 PHE 265 HZ 0.12 0.11 -0.04 -0.04 7.32 7.47 3my3A1 GLN 266 H 0.09 0.50 -0.24 -0.55 8.47 8.26 3my3A1 GLN 266 HA 0.03 -0.00 0.39 -0.75 4.36 4.02 3my3A1 GLN 266 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 3my3A1 GLN 266 HB3 0.04 0.12 0.17 -0.04 2.02 2.31 3my3A1 GLN 266 HG2 0.02 -0.06 -0.04 -0.04 2.40 2.29 3my3A1 GLN 266 HG3 0.00 0.01 -0.24 -0.04 2.39 2.12 3my3A1 GLN 266 HE21 0.01 0.98 -0.02 -0.04 6.97 7.90 3my3A1 GLN 266 HE22 0.00 -0.14 0.11 -0.04 7.69 7.62 3my3A1 LYS 267 H -0.07 0.55 -0.14 -0.55 8.42 8.21 3my3A1 LYS 267 HA -0.05 0.03 0.37 -0.75 4.32 3.92 3my3A1 LYS 267 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.84 3my3A1 LYS 267 HB3 -0.08 0.10 0.18 -0.04 1.79 1.95 3my3A1 LYS 267 HG2 -0.08 0.03 -0.31 -0.04 1.46 1.06 3my3A1 LYS 267 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.34 3my3A1 LYS 267 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 3my3A1 LYS 267 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3my3A1 LYS 267 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3my3A1 LYS 267 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 3my3A1 GLU 268 H -0.37 0.68 -0.03 -0.55 8.60 8.33 3my3A1 GLU 268 HA -0.19 0.02 0.36 -0.75 4.29 3.72 3my3A1 GLU 268 HB2 -0.96 -0.04 0.08 -0.04 2.09 1.13 3my3A1 GLU 268 HB3 -0.82 0.05 0.08 -0.04 1.99 1.26 3my3A1 GLU 268 HG2 -0.39 -0.04 -0.11 -0.04 2.34 1.76 3my3A1 GLU 268 HG3 -0.16 0.02 -0.21 -0.04 2.34 1.95 3my3A1 LEU 269 H -0.10 0.41 -0.17 -0.55 8.37 7.96 3my3A1 LEU 269 HA 0.07 0.16 0.79 -0.75 4.35 4.62 3my3A1 LEU 269 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 3my3A1 LEU 269 HB3 0.01 -0.06 0.06 -0.04 1.64 1.60 3my3A1 LEU 269 HG -0.00 0.01 0.00 -0.04 1.64 1.62 3my3A1 LEU 269 HD13 0.16 -0.01 -0.04 -0.04 0.93 1.01 3my3A1 LEU 269 HD23 0.03 0.01 -0.17 -0.04 0.89 0.72 3my3A1 GLU 270 H -0.01 0.36 -0.19 -0.55 8.60 8.22 3my3A1 GLU 270 HA 0.01 0.15 0.33 -0.75 4.29 4.02 3my3A1 GLU 270 HB2 0.26 0.10 -0.08 -0.04 2.09 2.33 3my3A1 GLU 270 HB3 0.06 -0.11 0.14 -0.04 1.99 2.04 3my3A1 GLU 270 HG2 -0.03 0.11 -0.02 -0.04 2.34 2.36 3my3A1 GLU 270 HG3 -0.00 0.06 -0.48 -0.04 2.34 1.88 3my3A1 LEU 271 H 0.02 0.05 -0.37 -0.55 8.37 7.51 3my3A1 LEU 271 HA -0.00 0.06 0.45 -0.75 4.35 4.11 3my3A1 LEU 271 HB2 -0.00 0.02 -0.13 -0.04 1.64 1.48 3my3A1 LEU 271 HB3 -0.02 -0.13 -0.01 -0.04 1.64 1.44 3my3A1 LEU 271 HG -0.01 0.02 -0.15 -0.04 1.64 1.46 3my3A1 LEU 271 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 3my3A1 LEU 271 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 3my3A1 SER 272 H -0.01 0.08 0.12 -0.55 8.46 8.11 3my3A1 SER 272 HA -0.01 0.14 0.55 -0.75 4.49 4.42 3my3A1 SER 272 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 3my3A1 SER 272 HB3 -0.01 0.12 0.16 -0.04 3.93 4.16 3my3A1 VAL 273 H -0.02 0.17 0.15 -0.55 8.24 8.00 3my3A1 VAL 273 HA -0.02 0.15 0.41 -0.75 4.13 3.92 3my3A1 VAL 273 HB -0.04 -0.10 0.15 -0.04 2.12 2.09 3my3A1 VAL 273 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.79 3my3A1 VAL 273 HG23 -0.02 0.02 0.09 -0.04 0.95 1.00 3my3A1 LYS 274 H -0.04 0.08 -0.11 -0.55 8.42 7.79 3my3A1 LYS 274 HA -0.08 0.13 0.39 -0.75 4.32 4.00 3my3A1 LYS 274 HB2 -0.05 0.03 0.09 -0.04 1.87 1.91 3my3A1 LYS 274 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.72 3my3A1 LYS 274 HG2 -0.04 0.03 -0.02 -0.04 1.46 1.38 3my3A1 LYS 274 HG3 -0.04 0.02 -0.24 -0.04 1.46 1.16 3my3A1 LYS 274 HD2 -0.07 -0.04 0.09 -0.04 1.69 1.63 3my3A1 LYS 274 HD3 -0.06 0.02 0.03 -0.04 1.68 1.63 3my3A1 LYS 274 HE2 -0.04 0.02 0.00 -0.04 2.99 2.92 3my3A1 LYS 274 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 3my3A1 LYS 275 H -0.03 0.04 -0.31 -0.55 8.42 7.57 3my3A1 LYS 275 HA -0.03 0.07 0.38 -0.75 4.32 3.99 3my3A1 LYS 275 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 3my3A1 LYS 275 HB3 -0.03 0.08 0.03 -0.04 1.79 1.83 3my3A1 LYS 275 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.42 3my3A1 LYS 275 HG3 -0.03 -0.11 0.02 -0.04 1.46 1.30 3my3A1 LYS 275 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 3my3A1 LYS 275 HD3 -0.04 0.09 -0.00 -0.04 1.68 1.68 3my3A1 LYS 275 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 3my3A1 LYS 275 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 3my3A1 THR 276 H -0.02 0.51 -0.37 -0.55 8.28 7.85 3my3A1 THR 276 HA -0.00 0.06 0.57 -0.75 4.39 4.26 3my3A1 THR 276 HB 0.01 0.12 0.10 -0.04 4.32 4.50 3my3A1 THR 276 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.10 3my3A1 ARG 277 H -0.05 0.50 -0.03 -0.55 8.46 8.33 3my3A1 ARG 277 HA 0.12 0.03 0.48 -0.75 4.34 4.21 3my3A1 ARG 277 HB2 -0.14 0.08 0.14 -0.04 1.90 1.94 3my3A1 ARG 277 HB3 -0.21 -0.06 -0.05 -0.04 1.80 1.43 3my3A1 ARG 277 HG2 -0.58 -0.03 0.01 -0.04 1.67 1.04 3my3A1 ARG 277 HG3 -0.25 0.05 0.03 -0.04 1.67 1.45 3my3A1 ARG 277 HD2 -1.35 -0.06 -0.18 -0.04 3.22 1.58 3my3A1 ARG 277 HD3 -0.53 0.19 0.02 -0.04 3.22 2.86 3my3A1 ASP 278 H -0.02 0.60 -0.06 -0.55 8.40 8.36 3my3A1 ASP 278 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 3my3A1 ASP 278 HB2 -0.03 0.07 0.11 -0.04 2.71 2.82 3my3A1 ASP 278 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 3my3A1 LEU 279 H -0.02 0.45 -0.36 -0.55 8.37 7.89 3my3A1 LEU 279 HA -0.05 0.07 0.45 -0.75 4.35 4.07 3my3A1 LEU 279 HB2 -0.05 0.05 0.14 -0.04 1.64 1.74 3my3A1 LEU 279 HB3 -0.07 0.12 0.17 -0.04 1.64 1.82 3my3A1 LEU 279 HG -0.14 -0.04 -0.20 -0.04 1.64 1.22 3my3A1 LEU 279 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.81 3my3A1 LEU 279 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 3my3A1 VAL 280 H -0.01 0.47 -0.12 -0.55 8.24 8.02 3my3A1 VAL 280 HA -0.15 0.13 0.35 -0.75 4.13 3.71 3my3A1 VAL 280 HB -0.15 -0.05 0.01 -0.04 2.12 1.89 3my3A1 VAL 280 HG13 -0.30 0.01 -0.06 -0.04 0.97 0.58 3my3A1 VAL 280 HG23 0.11 0.04 -0.03 -0.04 0.95 1.03 3my3A1 VAL 281 H 0.06 0.54 -0.21 -0.55 8.24 8.08 3my3A1 VAL 281 HA -0.02 0.02 0.59 -0.75 4.13 3.97 3my3A1 VAL 281 HB 0.05 0.09 0.11 -0.04 2.12 2.34 3my3A1 VAL 281 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 3my3A1 VAL 281 HG23 0.23 -0.00 -0.00 -0.04 0.95 1.14 3my3A1 ARG 282 H -0.02 0.46 -0.28 -0.55 8.46 8.07 3my3A1 ARG 282 HA -0.02 0.01 0.46 -0.75 4.34 4.04 3my3A1 ARG 282 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 3my3A1 ARG 282 HB3 -0.03 0.14 0.20 -0.04 1.80 2.07 3my3A1 ARG 282 HG2 -0.03 -0.05 -0.19 -0.04 1.67 1.37 3my3A1 ARG 282 HG3 -0.02 -0.08 0.07 -0.04 1.67 1.61 3my3A1 ARG 282 HD2 -0.03 0.10 0.02 -0.04 3.22 3.26 3my3A1 ARG 282 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3my3A1 LEU 283 H -0.06 0.42 -0.25 -0.55 8.37 7.94 3my3A1 LEU 283 HA -0.03 0.16 0.80 -0.75 4.35 4.52 3my3A1 LEU 283 HB2 -0.04 0.02 -0.15 -0.04 1.64 1.43 3my3A1 LEU 283 HB3 -0.07 0.02 0.13 -0.04 1.64 1.68 3my3A1 LEU 283 HG -0.03 -0.19 -0.10 -0.04 1.64 1.28 3my3A1 LEU 283 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 3my3A1 LEU 283 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 3my3A1 PRO 284 HA -0.11 0.20 0.33 -0.51 4.44 4.35 3my3A1 PRO 284 HB2 -0.04 0.01 -0.07 -0.04 2.28 2.14 3my3A1 PRO 284 HB3 -0.09 -0.04 0.11 -0.04 2.02 1.95 3my3A1 PRO 284 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 3my3A1 PRO 284 HG3 -0.06 0.13 -0.02 -0.04 2.03 2.04 3my3A1 PRO 284 HD2 -0.03 0.05 -0.00 -0.04 3.68 3.66 3my3A1 PRO 284 HD3 -0.04 0.25 -0.76 -0.04 3.65 3.07 3my3A1 ARG 285 H -0.03 0.19 -0.31 -0.55 8.46 7.76 3my3A1 ARG 285 HA -0.01 0.04 0.49 -0.75 4.34 4.10 3my3A1 ARG 285 HB2 0.01 0.03 -0.02 -0.04 1.90 1.87 3my3A1 ARG 285 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 3my3A1 ARG 285 HG2 0.04 -0.12 0.11 -0.04 1.67 1.66 3my3A1 ARG 285 HG3 0.01 0.17 0.05 -0.04 1.67 1.86 3my3A1 ARG 285 HD2 0.03 -0.02 0.05 -0.04 3.22 3.23 3my3A1 ARG 285 HD3 0.04 -0.09 0.03 -0.04 3.22 3.16 3my3A1 LEU 286 H -0.08 0.54 -0.39 -0.55 8.37 7.89 3my3A1 LEU 286 HA 0.05 0.01 0.45 -0.75 4.35 4.10 3my3A1 LEU 286 HB2 -0.35 0.09 0.03 -0.04 1.64 1.37 3my3A1 LEU 286 HB3 -0.63 -0.05 -0.08 -0.04 1.64 0.85 3my3A1 LEU 286 HG -0.09 0.02 0.02 -0.04 1.64 1.55 3my3A1 LEU 286 HD13 -0.27 0.01 -0.07 -0.04 0.93 0.56 3my3A1 LEU 286 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.88 3my3A1 LEU 287 H -0.12 0.49 -0.24 -0.55 8.37 7.96 3my3A1 LEU 287 HA 0.05 0.07 0.43 -0.75 4.35 4.15 3my3A1 LEU 287 HB2 -0.15 0.17 0.05 -0.04 1.64 1.68 3my3A1 LEU 287 HB3 -0.18 -0.06 0.02 -0.04 1.64 1.37 3my3A1 LEU 287 HG -0.16 0.00 -0.00 -0.04 1.64 1.44 3my3A1 LEU 287 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.71 3my3A1 LEU 287 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 3my3A1 THR 288 H -0.08 0.23 -0.34 -0.55 8.28 7.54 3my3A1 THR 288 HA -0.62 0.22 0.97 -0.75 4.39 4.21 3my3A1 THR 288 HB 0.22 -0.06 -0.00 -0.04 4.32 4.43 3my3A1 THR 288 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 3my3A1 GLY 289 H 0.00 0.31 -0.15 -0.55 8.43 8.05 3my3A1 GLY 289 HA2 0.03 0.07 0.63 -0.51 4.01 4.22 3my3A1 GLY 289 HA3 0.03 0.04 0.31 -0.51 4.01 3.88 3my3A1 SER 290 H 0.01 0.07 0.15 -0.55 8.46 8.14 3my3A1 SER 290 HA -0.02 0.11 0.58 -0.75 4.49 4.41 3my3A1 SER 290 HB2 -0.01 0.06 0.15 -0.04 3.95 4.12 3my3A1 SER 290 HB3 -0.00 0.03 0.16 -0.04 3.93 4.08 3my3A1 LEU 291 H -0.11 0.13 0.19 -0.55 8.37 8.03 3my3A1 LEU 291 HA -0.10 0.26 0.64 -0.75 4.35 4.40 3my3A1 LEU 291 HB2 -0.45 -0.04 0.07 -0.04 1.64 1.18 3my3A1 LEU 291 HB3 -1.01 -0.01 0.12 -0.04 1.64 0.70 3my3A1 LEU 291 HG -0.22 0.02 0.03 -0.04 1.64 1.43 3my3A1 LEU 291 HD13 -0.74 -0.01 0.01 -0.04 0.93 0.15 3my3A1 LEU 291 HD23 -0.15 0.04 -0.09 -0.04 0.89 0.65 3my3A1 GLU 292 H -0.07 0.03 -0.15 -0.55 8.60 7.87 3my3A1 GLU 292 HA -0.05 0.07 0.34 -0.75 4.29 3.89 3my3A1 GLU 292 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 3my3A1 GLU 292 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.92 3my3A1 GLU 292 HG2 -0.04 0.03 0.03 -0.04 2.34 2.32 3my3A1 GLU 292 HG3 -0.07 -0.06 0.06 -0.04 2.34 2.23 3my3A1 PRO 293 HA 0.01 0.00 0.46 -0.51 4.44 4.40 3my3A1 PRO 293 HB2 0.04 0.15 -0.01 -0.04 2.28 2.42 3my3A1 PRO 293 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 3my3A1 PRO 293 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 3my3A1 PRO 293 HG3 0.01 -0.01 0.05 -0.04 2.03 2.03 3my3A1 PRO 293 HD2 0.01 0.39 -0.32 -0.04 3.68 3.71 3my3A1 PRO 293 HD3 -0.01 -0.07 0.03 -0.04 3.65 3.56 3my3A1 VAL 294 H 0.06 0.15 -0.48 -0.55 8.24 7.42 3my3A1 VAL 294 HA 0.12 0.33 0.60 -0.75 4.13 4.43 3my3A1 VAL 294 HB 0.21 0.14 0.14 -0.04 2.12 2.56 3my3A1 VAL 294 HG13 0.19 -0.02 -0.09 -0.04 0.97 1.01 3my3A1 VAL 294 HG23 0.26 0.01 -0.03 -0.04 0.95 1.14 3my3A1 LYS 295 H 0.10 0.41 0.02 -0.55 8.42 8.38 3my3A1 LYS 295 HA 0.11 0.05 0.45 -0.75 4.32 4.17 3my3A1 LYS 295 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 3my3A1 LYS 295 HB3 0.06 -0.04 0.00 -0.04 1.79 1.77 3my3A1 LYS 295 HG2 0.28 0.00 0.04 -0.04 1.46 1.74 3my3A1 LYS 295 HG3 0.12 0.16 0.08 -0.04 1.46 1.78 3my3A1 LYS 295 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3my3A1 LYS 295 HD3 0.06 -0.00 -0.02 -0.04 1.68 1.68 3my3A1 LYS 295 HE2 -0.15 -0.00 -0.21 -0.04 2.99 2.59 3my3A1 LYS 295 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 3my3A1 GLU 296 H 0.02 0.63 -0.08 -0.55 8.60 8.62 3my3A1 GLU 296 HA -0.00 0.00 0.44 -0.75 4.29 3.97 3my3A1 GLU 296 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 3my3A1 GLU 296 HB3 -0.03 -0.07 -0.00 -0.04 1.99 1.85 3my3A1 GLU 296 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 3my3A1 GLU 296 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3my3A1 ASN 297 H 0.01 0.74 -0.09 -0.55 8.53 8.64 3my3A1 ASN 297 HA -0.19 -0.09 0.46 -0.75 4.76 4.20 3my3A1 ASN 297 HB2 0.05 0.29 0.24 -0.04 2.88 3.42 3my3A1 ASN 297 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.67 3my3A1 ASN 297 HD21 -0.02 0.39 -0.23 -0.04 7.03 7.13 3my3A1 ASN 297 HD22 0.04 0.07 -0.47 -0.04 7.74 7.33 3my3A1 MET 298 H 0.07 0.66 -0.09 -0.55 8.47 8.56 3my3A1 MET 298 HA 0.21 -0.00 0.48 -0.75 4.52 4.46 3my3A1 MET 298 HB2 0.06 0.11 0.14 -0.04 2.15 2.43 3my3A1 MET 298 HB3 0.08 -0.05 0.02 -0.04 2.03 2.03 3my3A1 MET 298 HG2 0.09 0.20 0.07 -0.04 2.63 2.95 3my3A1 MET 298 HG3 0.04 0.00 -0.03 -0.04 2.56 2.53 3my3A1 MET 298 HE3 0.10 0.03 0.01 -0.04 2.10 2.20 3my3A1 LYS 299 H 0.02 0.43 -0.28 -0.55 8.42 8.03 3my3A1 LYS 299 HA 0.03 0.04 0.57 -0.75 4.32 4.20 3my3A1 LYS 299 HB2 -0.01 0.13 0.15 -0.04 1.87 2.11 3my3A1 LYS 299 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 3my3A1 LYS 299 HG2 0.01 -0.04 0.01 -0.04 1.46 1.41 3my3A1 LYS 299 HG3 0.02 0.21 0.07 -0.04 1.46 1.73 3my3A1 LYS 299 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 3my3A1 LYS 299 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3my3A1 LYS 299 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 3my3A1 LYS 299 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3my3A1 VAL 300 H -0.08 0.56 -0.01 -0.55 8.24 8.17 3my3A1 VAL 300 HA -0.08 -0.03 0.52 -0.75 4.13 3.78 3my3A1 VAL 300 HB -0.32 0.13 0.21 -0.04 2.12 2.10 3my3A1 VAL 300 HG13 -0.23 -0.02 -0.14 -0.04 0.97 0.54 3my3A1 VAL 300 HG23 -0.10 0.05 0.03 -0.04 0.95 0.89 3my3A1 TYR 301 H -0.17 0.72 -0.08 -0.55 8.29 8.21 3my3A1 TYR 301 HA 0.03 -0.01 0.32 -0.75 4.56 4.15 3my3A1 TYR 301 HB2 -0.03 0.13 0.07 -0.04 3.06 3.19 3my3A1 TYR 301 HB3 -0.02 -0.07 -0.07 -0.04 2.98 2.77 3my3A1 TYR 301 HD2 -0.15 -0.01 -0.10 -0.04 7.15 6.85 3my3A1 TYR 301 HE2 -0.48 0.03 -0.11 -0.04 6.85 6.25 3my3A1 ARG 302 H 0.11 0.35 -0.33 -0.55 8.46 8.05 3my3A1 ARG 302 HA 0.11 0.31 0.67 -0.75 4.34 4.67 3my3A1 ARG 302 HB2 0.11 0.00 0.06 -0.04 1.90 2.03 3my3A1 ARG 302 HB3 0.06 0.02 0.17 -0.04 1.80 2.00 3my3A1 ARG 302 HG2 0.03 -0.02 -0.25 -0.04 1.67 1.39 3my3A1 ARG 302 HG3 0.05 0.09 0.03 -0.04 1.67 1.79 3my3A1 ARG 302 HD2 0.03 -0.08 -0.00 -0.04 3.22 3.13 3my3A1 ARG 302 HD3 0.08 -0.03 -0.00 -0.04 3.22 3.23 3my3A1 LEU 303 H 0.01 0.72 0.13 -0.55 8.37 8.69 3my3A1 LEU 303 HA -0.00 0.11 0.49 -0.75 4.35 4.20 3my3A1 LEU 303 HB2 -0.01 0.12 0.10 -0.04 1.64 1.82 3my3A1 LEU 303 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 3my3A1 LEU 303 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 3my3A1 LEU 303 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3my3A1 LEU 303 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 3my3A1 GLU 304 H -0.03 0.36 0.09 -0.55 8.60 8.47 3my3A1 GLU 304 HA -0.02 0.17 0.90 -0.75 4.29 4.58 3my3A1 GLU 304 HB2 -0.07 0.09 0.17 -0.04 2.09 2.23 3my3A1 GLU 304 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 3my3A1 GLU 304 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 3my3A1 GLU 304 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.16 3my3A1 LEU 305 H -0.07 0.43 0.00 -0.55 8.37 8.18 3my3A1 LEU 305 HA -0.45 0.16 0.61 -0.75 4.35 3.91 3my3A1 LEU 305 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 3my3A1 LEU 305 HB3 -1.02 -0.05 0.08 -0.04 1.64 0.61 3my3A1 LEU 305 HG -0.16 0.06 -0.20 -0.04 1.64 1.30 3my3A1 LEU 305 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 3my3A1 LEU 305 HD23 -0.24 -0.01 -0.24 -0.04 0.89 0.37 3my3A1 GLY 306 H -0.08 0.12 -0.39 -0.55 8.43 7.54 3my3A1 GLY 306 HA2 -0.12 0.12 0.24 -0.51 4.01 3.74 3my3A1 GLY 306 HA3 -0.18 0.03 0.33 -0.51 4.01 3.68 3my3A1 PHE 307 H 0.05 0.51 -0.02 -0.55 8.34 8.32 3my3A1 PHE 307 HA -0.20 0.01 0.73 -0.75 4.62 4.40 3my3A1 PHE 307 HB2 0.01 0.07 -0.11 -0.04 3.15 3.08 3my3A1 PHE 307 HB3 -0.02 -0.05 -0.11 -0.04 3.06 2.83 3my3A1 PHE 307 HD2 0.09 0.00 -0.01 -0.04 7.28 7.32 3my3A1 PHE 307 HE2 0.23 -0.00 -0.05 -0.04 7.38 7.52 3my3A1 PHE 307 HZ 0.59 -0.01 -0.08 -0.04 7.32 7.78 3my3A1 LYS 308 H 0.08 0.05 0.15 -0.55 8.42 8.14 3my3A1 LYS 308 HA 0.04 0.22 0.66 -0.75 4.32 4.49 3my3A1 LYS 308 HB2 0.04 -0.12 0.12 -0.04 1.87 1.87 3my3A1 LYS 308 HB3 0.04 -0.04 0.14 -0.04 1.79 1.88 3my3A1 LYS 308 HG2 -0.01 0.09 0.01 -0.04 1.46 1.51 3my3A1 LYS 308 HG3 -0.04 0.06 0.06 -0.04 1.46 1.50 3my3A1 LYS 308 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 3my3A1 LYS 308 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 3my3A1 LYS 308 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 3my3A1 LYS 308 HE3 -0.03 0.00 0.04 -0.04 2.99 2.96 3my3A1 HIS 309 H 0.13 0.18 0.15 -0.55 8.41 8.33 3my3A1 HIS 309 HA 0.01 0.15 0.33 -0.75 4.63 4.36 3my3A1 HIS 309 HB2 0.00 0.06 0.13 -0.04 3.26 3.41 3my3A1 HIS 309 HB3 -0.00 -0.05 0.12 -0.04 3.20 3.23 3my3A1 HIS 309 HD2 -0.01 -0.05 -0.12 -0.04 6.97 6.75 3my3A1 HIS 309 HE1 -0.03 0.16 0.01 -0.04 7.75 7.85 3my3A1 ASN 310 H 0.04 0.07 -0.13 -0.55 8.53 7.97 3my3A1 ASN 310 HA -0.14 0.14 0.44 -0.75 4.76 4.45 3my3A1 ASN 310 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 3my3A1 ASN 310 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.71 3my3A1 ASN 310 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 3my3A1 ASN 310 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 3my3A1 GLU 311 H 0.00 0.04 -0.30 -0.55 8.60 7.80 3my3A1 GLU 311 HA -0.01 0.08 0.49 -0.75 4.29 4.10 3my3A1 GLU 311 HB2 0.14 0.11 0.08 -0.04 2.09 2.38 3my3A1 GLU 311 HB3 0.15 0.05 0.00 -0.04 1.99 2.15 3my3A1 GLU 311 HG2 0.05 0.06 0.01 -0.04 2.34 2.41 3my3A1 GLU 311 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 3my3A1 ILE 312 H -0.10 0.45 -0.26 -0.55 8.25 7.78 3my3A1 ILE 312 HA -0.37 0.01 0.37 -0.75 4.18 3.44 3my3A1 ILE 312 HB -0.18 0.15 0.13 -0.04 1.89 1.95 3my3A1 ILE 312 HG12 -0.21 -0.05 -0.12 -0.04 1.49 1.07 3my3A1 ILE 312 HG13 -0.01 0.08 -0.18 -0.04 1.21 1.06 3my3A1 ILE 312 HG23 -0.21 -0.00 -0.11 -0.04 0.93 0.57 3my3A1 ILE 312 HD13 0.13 0.01 -0.25 -0.04 0.88 0.72 3my3A1 GLN 313 H -0.28 0.47 -0.06 -0.55 8.47 8.06 3my3A1 GLN 313 HA -0.16 0.02 0.41 -0.75 4.36 3.88 3my3A1 GLN 313 HB2 -0.13 0.07 0.10 -0.04 2.15 2.14 3my3A1 GLN 313 HB3 -0.11 -0.07 -0.01 -0.04 2.02 1.80 3my3A1 GLN 313 HG2 -0.23 0.12 0.06 -0.04 2.40 2.31 3my3A1 GLN 313 HG3 -0.64 0.15 0.10 -0.04 2.39 1.97 3my3A1 GLN 313 HE21 0.07 -0.02 -0.10 -0.04 6.97 6.89 3my3A1 GLN 313 HE22 0.06 0.64 0.05 -0.04 7.69 8.40 3my3A1 HIS 314 H 0.00 0.44 -0.28 -0.55 8.41 8.03 3my3A1 HIS 314 HA -0.08 -0.02 0.42 -0.75 4.63 4.19 3my3A1 HIS 314 HB2 -0.06 -0.01 0.12 -0.04 3.26 3.27 3my3A1 HIS 314 HB3 -0.08 0.16 0.13 -0.04 3.20 3.37 3my3A1 HIS 314 HD2 -0.04 -0.06 -0.00 -0.04 6.97 6.82 3my3A1 HIS 314 HE1 -0.09 0.08 -0.00 -0.04 7.75 7.69 3my3A1 MET 315 H -0.06 0.45 -0.12 -0.55 8.47 8.19 3my3A1 MET 315 HA -0.03 0.09 0.51 -0.75 4.52 4.33 3my3A1 MET 315 HB2 -0.33 0.04 0.14 -0.04 2.15 1.96 3my3A1 MET 315 HB3 -0.16 -0.07 0.04 -0.04 2.03 1.80 3my3A1 MET 315 HG2 0.04 0.15 0.09 -0.04 2.63 2.88 3my3A1 MET 315 HG3 -0.12 0.23 0.11 -0.04 2.56 2.74 3my3A1 MET 315 HE3 -1.23 -0.01 -0.14 -0.04 2.10 0.69 3my3A1 ILE 316 H -0.18 0.68 -0.06 -0.55 8.25 8.14 3my3A1 ILE 316 HA -0.13 0.09 0.05 -0.75 4.18 3.45 3my3A1 ILE 316 HB -0.08 -0.04 -0.04 -0.04 1.89 1.69 3my3A1 ILE 316 HG12 -0.12 -0.05 -0.13 -0.04 1.49 1.14 3my3A1 ILE 316 HG13 -0.13 0.13 0.13 -0.04 1.21 1.30 3my3A1 ILE 316 HG23 -0.24 0.00 -0.08 -0.04 0.93 0.58 3my3A1 ILE 316 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 3my3A1 THR 317 H -0.12 0.49 -0.25 -0.55 8.28 7.85 3my3A1 THR 317 HA -0.07 0.04 0.47 -0.75 4.39 4.07 3my3A1 THR 317 HB -0.09 -0.07 0.04 -0.04 4.32 4.16 3my3A1 THR 317 HG23 -0.07 0.02 0.02 -0.04 1.22 1.14 3my3A1 ARG 318 H -0.13 0.33 -0.34 -0.55 8.46 7.76 3my3A1 ARG 318 HA -0.08 0.06 0.65 -0.75 4.34 4.22 3my3A1 ARG 318 HB2 -0.10 0.15 0.16 -0.04 1.90 2.07 3my3A1 ARG 318 HB3 -0.06 -0.10 0.03 -0.04 1.80 1.63 3my3A1 ARG 318 HG2 -0.12 -0.07 0.03 -0.04 1.67 1.47 3my3A1 ARG 318 HG3 -0.21 -0.04 -0.03 -0.04 1.67 1.35 3my3A1 ARG 318 HD2 -0.36 0.19 0.05 -0.04 3.22 3.06 3my3A1 ARG 318 HD3 -0.12 -0.04 0.04 -0.04 3.22 3.06 3my3A1 ILE 319 H -0.06 0.44 -0.17 -0.55 8.25 7.91 3my3A1 ILE 319 HA -0.01 0.18 0.89 -0.75 4.18 4.49 3my3A1 ILE 319 HB -0.01 -0.00 0.10 -0.04 1.89 1.94 3my3A1 ILE 319 HG12 0.01 0.14 -0.50 -0.04 1.49 1.10 3my3A1 ILE 319 HG13 0.00 0.10 -0.19 -0.04 1.21 1.08 3my3A1 ILE 319 HG23 0.04 -0.05 -0.11 -0.04 0.93 0.77 3my3A1 ILE 319 HD13 0.08 0.01 -0.41 -0.04 0.88 0.52 3my3A1 PRO 320 HA -0.03 0.17 0.30 -0.51 4.44 4.37 3my3A1 PRO 320 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 3my3A1 PRO 320 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 3my3A1 PRO 320 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.95 3my3A1 PRO 320 HG3 -0.05 0.14 0.02 -0.04 2.03 2.10 3my3A1 PRO 320 HD2 -0.02 0.04 0.05 -0.04 3.68 3.71 3my3A1 PRO 320 HD3 -0.04 0.25 -0.71 -0.04 3.65 3.11 3my3A1 LYS 321 H 0.00 0.16 -0.30 -0.55 8.42 7.73 3my3A1 LYS 321 HA 0.02 0.04 0.42 -0.75 4.32 4.06 3my3A1 LYS 321 HB2 0.03 0.05 -0.05 -0.04 1.87 1.86 3my3A1 LYS 321 HB3 0.03 -0.02 0.00 -0.04 1.79 1.76 3my3A1 LYS 321 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 3my3A1 LYS 321 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 3my3A1 LYS 321 HD2 0.02 0.02 -0.01 -0.04 1.69 1.69 3my3A1 LYS 321 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.65 3my3A1 LYS 321 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3my3A1 LYS 321 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 3my3A1 MET 322 H 0.01 0.60 -0.33 -0.55 8.47 8.20 3my3A1 MET 322 HA 0.06 0.00 0.44 -0.75 4.52 4.27 3my3A1 MET 322 HB2 -0.10 0.18 0.03 -0.04 2.15 2.22 3my3A1 MET 322 HB3 -0.15 -0.06 -0.05 -0.04 2.03 1.73 3my3A1 MET 322 HG2 -0.02 -0.04 0.00 -0.04 2.63 2.52 3my3A1 MET 322 HG3 0.02 0.01 -0.02 -0.04 2.56 2.53 3my3A1 MET 322 HE3 -0.83 -0.02 -0.04 -0.04 2.10 1.17 3my3A1 LEU 323 H 0.04 0.59 -0.34 -0.55 8.37 8.12 3my3A1 LEU 323 HA 0.15 0.04 0.25 -0.75 4.35 4.02 3my3A1 LEU 323 HB2 0.10 0.09 0.06 -0.04 1.64 1.85 3my3A1 LEU 323 HB3 0.17 -0.08 0.03 -0.04 1.64 1.72 3my3A1 LEU 323 HG 0.03 0.02 0.03 -0.04 1.64 1.67 3my3A1 LEU 323 HD13 0.10 0.00 -0.01 -0.04 0.93 0.99 3my3A1 LEU 323 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 3my3A1 THR 324 H 0.06 0.37 -0.34 -0.55 8.28 7.83 3my3A1 THR 324 HA 0.06 0.17 0.81 -0.75 4.39 4.66 3my3A1 THR 324 HB 0.05 -0.07 0.08 -0.04 4.32 4.33 3my3A1 THR 324 HG23 0.10 -0.02 -0.22 -0.04 1.22 1.04 3my3A1 ALA 325 H 0.05 0.24 -0.20 -0.55 8.40 7.94 3my3A1 ALA 325 HA 0.04 -0.02 0.33 -0.75 4.34 3.93 3my3A1 ALA 325 HB3 0.05 0.03 0.04 -0.04 1.41 1.50 3my3A1 ASN 326 H 0.03 0.10 0.17 -0.55 8.53 8.28 3my3A1 ASN 326 HA 0.01 0.10 0.54 -0.75 4.76 4.65 3my3A1 ASN 326 HB2 0.02 0.12 0.17 -0.04 2.88 3.15 3my3A1 ASN 326 HB3 0.03 -0.04 0.18 -0.04 2.79 2.92 3my3A1 ASN 326 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 3my3A1 ASN 326 HD22 0.01 0.11 0.09 -0.04 7.74 7.91 3my3A1 LYS 327 H -0.01 0.17 0.21 -0.55 8.42 8.23 3my3A1 LYS 327 HA -0.07 0.15 0.25 -0.75 4.32 3.91 3my3A1 LYS 327 HB2 -0.05 0.10 0.10 -0.04 1.87 1.98 3my3A1 LYS 327 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.81 3my3A1 LYS 327 HG2 -0.03 -0.04 -0.30 -0.04 1.46 1.06 3my3A1 LYS 327 HG3 -0.08 0.03 0.01 -0.04 1.46 1.38 3my3A1 LYS 327 HD2 -0.04 0.04 -0.02 -0.04 1.69 1.62 3my3A1 LYS 327 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3my3A1 LYS 327 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 3my3A1 LYS 327 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 3my3A1 MET 328 H 0.01 0.09 -0.09 -0.55 8.47 7.93 3my3A1 MET 328 HA 0.03 0.11 0.39 -0.75 4.52 4.29 3my3A1 MET 328 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 3my3A1 MET 328 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 3my3A1 MET 328 HG2 0.04 -0.01 -0.12 -0.04 2.63 2.49 3my3A1 MET 328 HG3 0.03 0.03 0.03 -0.04 2.56 2.60 3my3A1 MET 328 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.02 3my3A1 LYS 329 H 0.03 0.09 -0.28 -0.55 8.42 7.70 3my3A1 LYS 329 HA 0.06 0.03 0.44 -0.75 4.32 4.09 3my3A1 LYS 329 HB2 0.05 0.09 0.12 -0.04 1.87 2.08 3my3A1 LYS 329 HB3 0.06 0.09 0.02 -0.04 1.79 1.92 3my3A1 LYS 329 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 3my3A1 LYS 329 HG3 0.03 -0.09 0.01 -0.04 1.46 1.37 3my3A1 LYS 329 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 3my3A1 LYS 329 HD3 0.03 -0.02 0.06 -0.04 1.68 1.71 3my3A1 LYS 329 HE2 0.02 0.11 0.01 -0.04 2.99 3.09 3my3A1 LYS 329 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.91 3my3A1 LEU 330 H 0.06 0.52 -0.11 -0.55 8.37 8.30 3my3A1 LEU 330 HA 0.31 0.06 0.41 -0.75 4.35 4.38 3my3A1 LEU 330 HB2 -0.06 0.05 0.08 -0.04 1.64 1.67 3my3A1 LEU 330 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 3my3A1 LEU 330 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 3my3A1 LEU 330 HD13 -0.25 0.00 -0.12 -0.04 0.93 0.52 3my3A1 LEU 330 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 3my3A1 THR 331 H 0.07 0.59 -0.15 -0.55 8.28 8.24 3my3A1 THR 331 HA 0.19 0.03 0.41 -0.75 4.39 4.27 3my3A1 THR 331 HB 0.07 0.05 0.14 -0.04 4.32 4.53 3my3A1 THR 331 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 3my3A1 GLU 332 H 0.11 0.57 -0.10 -0.55 8.60 8.64 3my3A1 GLU 332 HA 0.12 0.02 0.41 -0.75 4.29 4.09 3my3A1 GLU 332 HB2 0.07 0.05 0.14 -0.04 2.09 2.31 3my3A1 GLU 332 HB3 0.06 -0.06 -0.04 -0.04 1.99 1.91 3my3A1 GLU 332 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 3my3A1 GLU 332 HG3 0.07 0.14 0.07 -0.04 2.34 2.58 3my3A1 THR 333 H 0.16 0.63 -0.10 -0.55 8.28 8.43 3my3A1 THR 333 HA 0.07 -0.02 0.51 -0.75 4.39 4.19 3my3A1 THR 333 HB 0.29 0.10 0.15 -0.04 4.32 4.82 3my3A1 THR 333 HG23 -0.19 -0.00 -0.23 -0.04 1.22 0.76 3my3A1 PHE 334 H 0.46 0.71 -0.08 -0.55 8.34 8.87 3my3A1 PHE 334 HA 0.15 -0.01 0.36 -0.75 4.62 4.37 3my3A1 PHE 334 HB2 0.51 0.02 0.08 -0.04 3.15 3.71 3my3A1 PHE 334 HB3 0.22 0.08 0.14 -0.04 3.06 3.46 3my3A1 PHE 334 HD2 0.30 -0.01 -0.10 -0.04 7.28 7.43 3my3A1 PHE 334 HE2 -0.32 -0.03 -0.03 -0.04 7.38 6.96 3my3A1 PHE 334 HZ -1.00 0.02 0.02 -0.04 7.32 6.32 3my3A1 ASP 335 H 0.26 0.65 -0.13 -0.55 8.40 8.63 3my3A1 ASP 335 HA 0.01 0.01 0.39 -0.75 4.63 4.29 3my3A1 ASP 335 HB2 0.18 0.06 0.13 -0.04 2.71 3.04 3my3A1 ASP 335 HB3 0.13 0.06 0.15 -0.04 2.70 3.01 3my3A1 PHE 336 H 0.16 0.52 -0.26 -0.55 8.34 8.21 3my3A1 PHE 336 HA -0.08 -0.02 0.37 -0.75 4.62 4.13 3my3A1 PHE 336 HB2 -0.03 0.03 0.12 -0.04 3.15 3.22 3my3A1 PHE 336 HB3 -0.07 0.08 0.14 -0.04 3.06 3.16 3my3A1 PHE 336 HD2 -0.08 -0.02 -0.08 -0.04 7.28 7.07 3my3A1 PHE 336 HE2 -0.03 0.07 0.11 -0.04 7.38 7.50 3my3A1 PHE 336 HZ 0.12 0.06 0.14 -0.04 7.32 7.60 3my3A1 VAL 337 H -0.02 0.67 -0.01 -0.55 8.24 8.33 3my3A1 VAL 337 HA -0.20 0.04 0.43 -0.75 4.13 3.65 3my3A1 VAL 337 HB -0.15 0.05 0.10 -0.04 2.12 2.09 3my3A1 VAL 337 HG13 -0.11 -0.00 -0.11 -0.04 0.97 0.71 3my3A1 VAL 337 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 3my3A1 HIS 338 H -0.39 0.75 0.01 -0.55 8.41 8.24 3my3A1 HIS 338 HA -0.37 0.23 0.57 -0.75 4.63 4.31 3my3A1 HIS 338 HB2 -1.31 -0.05 0.09 -0.04 3.26 1.95 3my3A1 HIS 338 HB3 -1.02 0.04 0.09 -0.04 3.20 2.26 3my3A1 HIS 338 HD2 -0.10 -0.00 -0.09 -0.04 6.97 6.73 3my3A1 HIS 338 HE1 -0.17 -0.21 0.02 -0.04 7.75 7.34 3my3A1 ASN 339 H -0.27 0.51 -0.02 -0.55 8.53 8.20 3my3A1 ASN 339 HA -0.32 0.15 0.72 -0.75 4.76 4.55 3my3A1 ASN 339 HB2 -0.11 0.17 0.21 -0.04 2.88 3.10 3my3A1 ASN 339 HB3 -0.12 -0.06 0.04 -0.04 2.79 2.62 3my3A1 ASN 339 HD21 0.15 -0.00 -0.01 -0.04 7.03 7.13 3my3A1 ASN 339 HD22 0.02 -0.01 0.11 -0.04 7.74 7.82 3my3A1 VAL 340 H -0.36 0.34 0.18 -0.55 8.24 7.84 3my3A1 VAL 340 HA -0.25 0.07 0.53 -0.75 4.13 3.73 3my3A1 VAL 340 HB -1.16 0.14 0.27 -0.04 2.12 1.33 3my3A1 VAL 340 HG13 -0.41 -0.02 -0.05 -0.04 0.97 0.45 3my3A1 VAL 340 HG23 -0.13 -0.02 0.02 -0.04 0.95 0.78 3my3A1 MET 341 H -0.60 0.52 0.03 -0.55 8.47 7.87 3my3A1 MET 341 HA -0.54 0.11 0.69 -0.75 4.52 4.03 3my3A1 MET 341 HB2 -0.35 0.19 0.14 -0.04 2.15 2.08 3my3A1 MET 341 HB3 -0.30 -0.07 0.12 -0.04 2.03 1.74 3my3A1 MET 341 HG2 -1.54 -0.03 -0.01 -0.04 2.63 1.01 3my3A1 MET 341 HG3 -1.13 0.10 0.00 -0.04 2.56 1.49 3my3A1 MET 341 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.03 3my3A1 SER 342 H -0.30 0.03 -0.86 -0.55 8.46 6.78 3my3A1 SER 342 HA -0.29 0.31 0.24 -0.75 4.49 4.00 3my3A1 SER 342 HB2 -0.11 0.06 -0.06 -0.04 3.95 3.81 3my3A1 SER 342 HB3 -0.13 -0.11 0.14 -0.04 3.93 3.78 3my3A1 ILE 343 H -0.21 0.43 0.01 -0.55 8.25 7.93 3my3A1 ILE 343 HA -0.09 0.14 0.78 -0.75 4.18 4.26 3my3A1 ILE 343 HB -0.11 0.03 -0.05 -0.04 1.89 1.72 3my3A1 ILE 343 HG12 -0.08 0.00 -0.10 -0.04 1.49 1.26 3my3A1 ILE 343 HG13 -0.14 0.13 -0.30 -0.04 1.21 0.86 3my3A1 ILE 343 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 3my3A1 ILE 343 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.67 3my3A1 PRO 344 HA 0.13 0.17 0.39 -0.51 4.44 4.63 3my3A1 PRO 344 HB2 -0.05 -0.24 -0.02 -0.04 2.28 1.92 3my3A1 PRO 344 HB3 0.11 0.08 0.13 -0.04 2.02 2.30 3my3A1 PRO 344 HG2 -0.17 -0.03 0.09 -0.04 2.03 1.87 3my3A1 PRO 344 HG3 0.02 0.12 0.11 -0.04 2.03 2.23 3my3A1 PRO 344 HD2 -0.10 0.02 0.21 -0.04 3.68 3.77 3my3A1 PRO 344 HD3 -0.06 0.41 0.33 -0.04 3.65 4.28 3my3A1 HIS 345 H 0.16 0.20 0.17 -0.55 8.41 8.40 3my3A1 HIS 345 HA 0.04 0.13 0.31 -0.75 4.63 4.35 3my3A1 HIS 345 HB2 0.03 -0.05 0.16 -0.04 3.26 3.36 3my3A1 HIS 345 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.12 3my3A1 HIS 345 HD2 -1.93 -0.09 -0.10 -0.04 6.97 4.80 3my3A1 HIS 345 HE1 -0.13 -0.02 0.02 -0.04 7.75 7.58 3my3A1 HIS 346 H 0.19 0.09 -0.24 -0.55 8.41 7.91 3my3A1 HIS 346 HA 0.12 0.06 0.18 -0.75 4.63 4.23 3my3A1 HIS 346 HB2 0.03 0.03 0.06 -0.04 3.26 3.35 3my3A1 HIS 346 HB3 0.07 -0.01 0.07 -0.04 3.20 3.28 3my3A1 HIS 346 HD2 0.07 -0.02 0.02 -0.04 6.97 6.99 3my3A1 HIS 346 HE1 0.05 0.03 -0.05 -0.04 7.75 7.73 3my3A1 ILE 347 H -0.39 0.18 -0.34 -0.55 8.25 7.16 3my3A1 ILE 347 HA 0.03 0.09 0.67 -0.75 4.18 4.22 3my3A1 ILE 347 HB -0.10 0.13 0.03 -0.04 1.89 1.91 3my3A1 ILE 347 HG12 -0.79 -0.12 -0.02 -0.04 1.49 0.51 3my3A1 ILE 347 HG13 -0.13 0.06 0.02 -0.04 1.21 1.12 3my3A1 ILE 347 HG23 0.16 0.01 -0.11 -0.04 0.93 0.95 3my3A1 ILE 347 HD13 0.10 0.01 -0.04 -0.04 0.88 0.91 3my3A1 ILE 348 H 0.10 0.42 -0.15 -0.55 8.25 8.07 3my3A1 ILE 348 HA 0.17 0.04 0.31 -0.75 4.18 3.95 3my3A1 ILE 348 HB 0.41 0.07 0.07 -0.04 1.89 2.39 3my3A1 ILE 348 HG12 0.03 -0.04 -0.10 -0.04 1.49 1.34 3my3A1 ILE 348 HG13 0.05 0.11 -0.17 -0.04 1.21 1.16 3my3A1 ILE 348 HG23 0.40 -0.01 -0.16 -0.04 0.93 1.11 3my3A1 ILE 348 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 3my3A1 VAL 349 H 0.24 0.52 -0.26 -0.55 8.24 8.18 3my3A1 VAL 349 HA 0.11 0.01 0.27 -0.75 4.13 3.76 3my3A1 VAL 349 HB 0.07 0.11 0.09 -0.04 2.12 2.36 3my3A1 VAL 349 HG13 -0.16 -0.00 -0.08 -0.04 0.97 0.68 3my3A1 VAL 349 HG23 0.29 0.03 -0.02 -0.04 0.95 1.21 3my3A1 LYS 350 H 0.00 0.27 -0.38 -0.55 8.42 7.76 3my3A1 LYS 350 HA -0.14 0.01 0.43 -0.75 4.32 3.87 3my3A1 LYS 350 HB2 -0.18 0.12 0.17 -0.04 1.87 1.94 3my3A1 LYS 350 HB3 -0.77 -0.06 0.02 -0.04 1.79 0.94 3my3A1 LYS 350 HG2 -0.18 -0.04 0.05 -0.04 1.46 1.26 3my3A1 LYS 350 HG3 -0.10 0.06 0.07 -0.04 1.46 1.45 3my3A1 LYS 350 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3my3A1 LYS 350 HD3 -0.12 -0.03 0.02 -0.04 1.68 1.51 3my3A1 LYS 350 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 3my3A1 LYS 350 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 3my3A1 PHE 351 H 0.13 0.37 -0.44 -0.55 8.34 7.86 3my3A1 PHE 351 HA 0.05 0.15 0.89 -0.75 4.62 4.95 3my3A1 PHE 351 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 3my3A1 PHE 351 HB3 0.01 -0.12 0.14 -0.04 3.06 3.05 3my3A1 PHE 351 HD2 0.02 0.09 -0.02 -0.04 7.28 7.32 3my3A1 PHE 351 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.29 3my3A1 PHE 351 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.23 3my3A1 PRO 352 HA 0.23 0.09 0.35 -0.51 4.44 4.59 3my3A1 PRO 352 HB2 0.09 -0.01 -0.01 -0.04 2.28 2.31 3my3A1 PRO 352 HB3 0.09 0.02 0.12 -0.04 2.02 2.21 3my3A1 PRO 352 HG2 0.04 -0.03 -0.01 -0.04 2.03 1.99 3my3A1 PRO 352 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 3my3A1 PRO 352 HD2 0.05 0.13 -0.03 -0.04 3.68 3.78 3my3A1 PRO 352 HD3 0.09 0.49 -0.27 -0.04 3.65 3.92 3my3A1 GLN 353 H 0.12 0.17 -0.47 -0.55 8.47 7.75 3my3A1 GLN 353 HA 0.08 0.08 0.35 -0.75 4.36 4.12 3my3A1 GLN 353 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 3my3A1 GLN 353 HB3 0.07 0.06 0.04 -0.04 2.02 2.15 3my3A1 GLN 353 HG2 0.09 0.04 -0.16 -0.04 2.40 2.34 3my3A1 GLN 353 HG3 0.07 -0.01 -0.07 -0.04 2.39 2.35 3my3A1 GLN 353 HE21 0.27 0.06 0.02 -0.04 6.97 7.28 3my3A1 GLN 353 HE22 0.15 -0.03 -0.02 -0.04 7.69 7.76 3my3A1 VAL 354 H 0.04 0.47 -0.39 -0.55 8.24 7.81 3my3A1 VAL 354 HA -0.04 0.03 0.50 -0.75 4.13 3.87 3my3A1 VAL 354 HB -0.06 0.07 0.09 -0.04 2.12 2.17 3my3A1 VAL 354 HG13 -0.41 0.03 -0.10 -0.04 0.97 0.44 3my3A1 VAL 354 HG23 -0.13 -0.02 -0.00 -0.04 0.95 0.76 3my3A1 PHE 355 H 0.09 0.60 -0.21 -0.55 8.34 8.26 3my3A1 PHE 355 HA 0.07 0.12 0.64 -0.75 4.62 4.69 3my3A1 PHE 355 HB2 0.05 0.19 0.08 -0.04 3.15 3.42 3my3A1 PHE 355 HB3 0.09 -0.06 0.10 -0.04 3.06 3.15 3my3A1 PHE 355 HD2 0.09 0.04 0.04 -0.04 7.28 7.40 3my3A1 PHE 355 HE2 0.20 0.04 -0.03 -0.04 7.38 7.55 3my3A1 PHE 355 HZ 0.61 -0.01 -0.06 -0.04 7.32 7.82 3my3A1 ASN 356 H 0.09 0.47 -0.47 -0.55 8.53 8.07 3my3A1 ASN 356 HA 0.08 0.10 0.79 -0.75 4.76 4.98 3my3A1 ASN 356 HB2 0.07 -0.05 0.10 -0.04 2.88 2.95 3my3A1 ASN 356 HB3 0.04 0.02 -0.02 -0.04 2.79 2.79 3my3A1 ASN 356 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 3my3A1 ASN 356 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 3my3A1 THR 357 H 0.03 0.14 -0.41 -0.55 8.28 7.49 3my3A1 THR 357 HA -0.02 0.01 0.26 -0.75 4.39 3.89 3my3A1 THR 357 HB -0.05 0.31 0.10 -0.04 4.32 4.64 3my3A1 THR 357 HG23 -0.09 -0.07 -0.13 -0.04 1.22 0.89 3my3A1 ARG 358 H -0.11 0.12 0.19 -0.55 8.46 8.11 3my3A1 ARG 358 HA -0.16 0.16 0.77 -0.75 4.34 4.35 3my3A1 ARG 358 HB2 -0.51 -0.10 0.06 -0.04 1.90 1.31 3my3A1 ARG 358 HB3 -0.14 0.10 0.09 -0.04 1.80 1.81 3my3A1 ARG 358 HG2 -0.09 0.05 0.17 -0.04 1.67 1.76 3my3A1 ARG 358 HG3 -0.26 -0.12 0.11 -0.04 1.67 1.36 3my3A1 ARG 358 HD2 0.00 0.07 0.04 -0.04 3.22 3.29 3my3A1 ARG 358 HD3 0.07 -0.02 0.04 -0.04 3.22 3.26 3my3A1 LEU 359 H -0.26 0.18 0.09 -0.55 8.37 7.84 3my3A1 LEU 359 HA -0.25 0.12 0.55 -0.75 4.35 4.01 3my3A1 LEU 359 HB2 -0.12 0.11 -0.01 -0.04 1.64 1.57 3my3A1 LEU 359 HB3 -0.16 -0.02 0.08 -0.04 1.64 1.51 3my3A1 LEU 359 HG -0.38 -0.00 -0.15 -0.04 1.64 1.07 3my3A1 LEU 359 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.72 3my3A1 LEU 359 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 3my3A1 PHE 360 H -1.42 0.16 -0.10 -0.55 8.34 6.43 3my3A1 PHE 360 HA -0.16 0.11 -0.07 -0.75 4.62 3.76 3my3A1 PHE 360 HB2 -0.05 0.05 -0.30 -0.04 3.15 2.81 3my3A1 PHE 360 HB3 -0.06 0.06 0.06 -0.04 3.06 3.09 3my3A1 PHE 360 HD2 -0.04 0.03 0.03 -0.04 7.28 7.27 3my3A1 PHE 360 HE2 -0.01 0.04 0.01 -0.04 7.38 7.38 3my3A1 PHE 360 HZ -0.01 0.04 0.01 -0.04 7.32 7.32 3my3A1 LYS 361 H -0.15 0.16 -0.26 -0.55 8.42 7.62 3my3A1 LYS 361 HA 0.16 0.05 0.24 -0.75 4.32 4.01 3my3A1 LYS 361 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 3my3A1 LYS 361 HB3 -0.02 0.10 0.09 -0.04 1.79 1.92 3my3A1 LYS 361 HG2 0.08 -0.03 0.08 -0.04 1.46 1.55 3my3A1 LYS 361 HG3 0.08 0.00 0.06 -0.04 1.46 1.56 3my3A1 LYS 361 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 3my3A1 LYS 361 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 3my3A1 LYS 361 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3my3A1 LYS 361 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3my3A1 VAL 362 H -0.13 0.17 -0.56 -0.55 8.24 7.17 3my3A1 VAL 362 HA 0.02 -0.04 -0.20 -0.75 4.13 3.15 3my3A1 VAL 362 HB -0.15 0.05 -0.02 -0.04 2.12 1.95 3my3A1 VAL 362 HG13 0.15 -0.01 0.11 -0.04 0.97 1.18 3my3A1 VAL 362 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.84 3my3A1 LYS 363 H -0.12 1.76 -0.47 -0.55 8.42 9.03 3my3A1 LYS 363 HA -0.12 0.26 1.37 -0.75 4.32 5.08 3my3A1 LYS 363 HB2 -0.25 0.00 0.09 -0.04 1.87 1.67 3my3A1 LYS 363 HB3 -0.56 -0.06 0.12 -0.04 1.79 1.24 3my3A1 LYS 363 HG2 -1.54 0.12 -0.87 -0.04 1.46 -0.86 3my3A1 LYS 363 HG3 -0.54 0.34 -0.16 -0.04 1.46 1.06 3my3A1 LYS 363 HD2 -3.79 -0.00 -0.04 -0.04 1.69 -2.18 3my3A1 LYS 363 HD3 -0.85 -0.09 -0.13 -0.04 1.68 0.56 3my3A1 LYS 363 HE2 -0.32 0.02 -0.02 -0.04 2.99 2.64 3my3A1 LYS 363 HE3 -0.24 -0.05 -0.06 -0.04 2.99 2.60 3my3A1 GLU 364 H 0.03 0.67 0.27 -0.55 8.60 9.02 3my3A1 GLU 364 HA 0.06 0.03 0.24 -0.75 4.29 3.87 3my3A1 GLU 364 HB2 0.10 -0.02 0.31 -0.04 2.09 2.44 3my3A1 GLU 364 HB3 0.11 -0.03 0.05 -0.04 1.99 2.09 3my3A1 GLU 364 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 3my3A1 GLU 364 HG3 0.11 0.02 -0.22 -0.04 2.34 2.21 3my3A1 ARG 365 H 0.10 0.48 -0.01 -0.55 8.46 8.48 3my3A1 ARG 365 HA 0.15 -0.01 -0.12 -0.75 4.34 3.62 3my3A1 ARG 365 HB2 0.10 0.02 0.02 -0.04 1.90 2.00 3my3A1 ARG 365 HB3 0.05 -0.01 0.03 -0.04 1.80 1.82 3my3A1 ARG 365 HG2 0.08 -0.09 0.09 -0.04 1.67 1.71 3my3A1 ARG 365 HG3 0.06 0.11 -0.02 -0.04 1.67 1.77 3my3A1 ARG 365 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 3my3A1 ARG 365 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 3my3A1 HIS 366 H 0.27 0.08 -0.85 -0.55 8.41 7.37 3my3A1 HIS 366 HA 0.07 -0.06 -0.18 -0.75 4.63 3.71 3my3A1 HIS 366 HB2 0.17 -0.04 0.05 -0.04 3.26 3.40 3my3A1 HIS 366 HB3 0.37 0.10 0.12 -0.04 3.20 3.75 3my3A1 HIS 366 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 3my3A1 HIS 366 HE1 -0.10 0.03 0.01 -0.04 7.75 7.65 3my3A1 LEU 367 H 0.18 0.55 -0.06 -0.55 8.37 8.50 3my3A1 LEU 367 HA -0.33 -0.10 0.33 -0.75 4.35 3.49 3my3A1 LEU 367 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 3my3A1 LEU 367 HB3 -0.12 -0.06 0.27 -0.04 1.64 1.68 3my3A1 LEU 367 HG 0.33 0.05 0.09 -0.04 1.64 2.07 3my3A1 LEU 367 HD13 0.05 -0.04 0.01 -0.04 0.93 0.92 3my3A1 LEU 367 HD23 0.05 -0.02 0.04 -0.04 0.89 0.91 3my3A1 PHE 368 H 0.04 0.48 -0.59 -0.55 8.34 7.72 3my3A1 PHE 368 HA -0.36 -0.01 0.81 -0.75 4.62 4.31 3my3A1 PHE 368 HB2 -0.06 0.21 -0.01 -0.04 3.15 3.25 3my3A1 PHE 368 HB3 -0.04 -0.06 -0.09 -0.04 3.06 2.83 3my3A1 PHE 368 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 3my3A1 PHE 368 HE2 0.06 -0.06 -0.02 -0.04 7.38 7.33 3my3A1 PHE 368 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.25 3my3A1 LEU 369 H -0.10 0.43 0.15 -0.55 8.37 8.30 3my3A1 LEU 369 HA 0.12 0.21 -0.10 -0.75 4.35 3.82 3my3A1 LEU 369 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 3my3A1 LEU 369 HB3 -0.06 0.13 0.12 -0.04 1.64 1.79 3my3A1 LEU 369 HG 0.01 -0.05 -0.00 -0.04 1.64 1.55 3my3A1 LEU 369 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 3my3A1 LEU 369 HD23 0.03 -0.09 0.13 -0.04 0.89 0.91 3my3A1 THR 370 H 0.04 -0.29 0.22 -0.55 8.28 7.70 3my3A1 THR 370 HA -0.12 0.04 0.13 -0.75 4.39 3.69 3my3A1 THR 370 HB -0.34 0.08 0.05 -0.04 4.32 4.07 3my3A1 THR 370 HG23 -0.13 0.05 0.00 -0.04 1.22 1.09 3my3A1 TYR 371 H -1.61 0.28 -0.10 -0.55 8.29 6.30 3my3A1 TYR 371 HA -0.03 -0.25 0.33 -0.75 4.56 3.86 3my3A1 TYR 371 HB2 -0.00 -0.01 -0.12 -0.04 3.06 2.89 3my3A1 TYR 371 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.90 3my3A1 TYR 371 HD2 0.01 0.01 0.16 -0.04 7.15 7.29 3my3A1 TYR 371 HE2 0.08 -0.02 0.08 -0.04 6.85 6.94 3my3A1 LEU 372 H 0.09 -0.14 0.34 -0.55 8.37 8.12 3my3A1 LEU 372 HA 0.07 -0.05 0.30 -0.75 4.35 3.92 3my3A1 LEU 372 HB2 0.15 -0.21 -0.64 -0.04 1.64 0.90 3my3A1 LEU 372 HB3 0.07 -0.13 0.06 -0.04 1.64 1.60 3my3A1 LEU 372 HG 0.11 -0.05 0.31 -0.04 1.64 1.97 3my3A1 LEU 372 HD13 0.51 -0.07 -0.02 -0.04 0.93 1.31 3my3A1 LEU 372 HD23 0.06 -0.06 0.02 -0.04 0.89 0.87