============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 13 1.000 35.917 12.165 78.501 -99.200 -91.000 TRP 23 1.040 13.112 9.979 80.510 -99.200 -91.000 TRP6 23 1.020 14.904 10.670 81.940 -99.200 -91.000 PHE 33 1.000 16.821 18.344 60.529 -99.200 -91.000 TYR 36 0.840 28.049 16.736 61.027 -99.200 -91.000 PHE 54 1.000 22.866 10.168 62.271 -99.200 -91.000 HIS 60 0.900 26.187 12.021 58.413 -99.200 -91.000 TYR 86 0.840 34.195 4.925 71.088 -99.200 -91.000 PHE 88 1.000 36.219 10.108 60.230 -99.200 -91.000 TRP 115 1.040 13.753 10.910 68.179 -99.200 -91.000 TRP6 115 1.020 14.343 12.450 69.865 -99.200 -91.000 TYR 138 0.840 -4.236 7.126 76.444 -99.200 -91.000 PHE 161 1.000 3.423 -0.567 45.460 -99.200 -91.000 HIS 166 0.900 -4.541 8.275 49.543 -99.200 -91.000 PHE 172 1.000 -7.972 -1.127 52.199 -99.200 -91.000 PHE 174 1.000 -6.387 -3.745 56.901 -99.200 -91.000 TYR 206 0.840 7.728 -10.909 57.121 -99.200 -91.000 TYR 208 0.840 2.283 -6.055 46.935 -99.200 -91.000 TYR 227 0.840 1.408 -1.066 51.379 -99.200 -91.000 PHE 234 1.000 -8.143 1.589 66.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jxvA1 THR 148 HA 0.01 -0.08 0.21 -0.75 4.39 3.78 3jxvA1 THR 148 HB 0.01 0.07 0.08 -0.04 4.32 4.44 3jxvA1 THR 148 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 3jxvA1 SER 149 H 0.01 0.10 0.14 -0.55 8.46 8.16 3jxvA1 SER 149 HA 0.02 0.08 0.43 -0.75 4.49 4.26 3jxvA1 SER 149 HB2 0.02 -0.01 0.19 -0.04 3.95 4.10 3jxvA1 SER 149 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 3jxvA1 VAL 150 H 0.03 0.21 0.18 -0.55 8.24 8.11 3jxvA1 VAL 150 HA 0.05 0.37 0.97 -0.75 4.13 4.77 3jxvA1 VAL 150 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 3jxvA1 VAL 150 HG13 0.08 -0.04 -0.22 -0.04 0.97 0.75 3jxvA1 VAL 150 HG23 0.00 0.05 -0.28 -0.04 0.95 0.68 3jxvA1 ARG 151 H 0.05 0.63 0.36 -0.55 8.46 8.95 3jxvA1 ARG 151 HA 0.05 0.24 1.16 -0.75 4.34 5.03 3jxvA1 ARG 151 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 3jxvA1 ARG 151 HB3 -0.02 0.02 -0.09 -0.04 1.80 1.67 3jxvA1 ARG 151 HG2 0.01 -0.07 -0.19 -0.04 1.67 1.38 3jxvA1 ARG 151 HG3 -0.02 0.08 -0.04 -0.04 1.67 1.66 3jxvA1 ARG 151 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3jxvA1 ARG 151 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 3jxvA1 ASP 152 H 0.02 0.26 0.16 -0.55 8.40 8.30 3jxvA1 ASP 152 HA -0.34 0.25 0.86 -0.75 4.63 4.65 3jxvA1 ASP 152 HB2 0.01 0.12 0.12 -0.04 2.71 2.91 3jxvA1 ASP 152 HB3 -0.04 0.11 0.27 -0.04 2.70 3.00 3jxvA1 ILE 153 H -0.19 0.50 0.19 -0.55 8.25 8.20 3jxvA1 ILE 153 HA -0.10 0.12 -0.01 -0.75 4.18 3.43 3jxvA1 ILE 153 HB -0.13 0.12 -0.03 -0.04 1.89 1.81 3jxvA1 ILE 153 HG12 -0.20 0.04 0.05 -0.04 1.49 1.34 3jxvA1 ILE 153 HG13 -0.23 -0.02 -0.24 -0.04 1.21 0.68 3jxvA1 ILE 153 HG23 -0.08 0.04 -0.04 -0.04 0.93 0.81 3jxvA1 ILE 153 HD13 -0.13 0.04 -0.22 -0.04 0.88 0.52 3jxvA1 ALA 154 H -0.27 -0.03 -0.11 -0.55 8.40 7.44 3jxvA1 ALA 154 HA -0.19 0.25 0.62 -0.75 4.34 4.27 3jxvA1 ALA 154 HB3 -0.44 -0.05 0.01 -0.04 1.41 0.89 3jxvA1 LYS 155 H -0.16 0.09 -0.36 -0.55 8.42 7.43 3jxvA1 LYS 155 HA -0.08 0.04 0.30 -0.75 4.32 3.83 3jxvA1 LYS 155 HB2 -0.04 0.23 -0.07 -0.04 1.87 1.95 3jxvA1 LYS 155 HB3 -0.03 -0.03 0.23 -0.04 1.79 1.91 3jxvA1 LYS 155 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 3jxvA1 LYS 155 HG3 -0.06 0.13 -0.10 -0.04 1.46 1.39 3jxvA1 LYS 155 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3jxvA1 LYS 155 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 3jxvA1 LYS 155 HE2 -0.05 0.09 -0.08 -0.04 2.99 2.90 3jxvA1 LYS 155 HE3 -0.05 0.06 -0.26 -0.04 2.99 2.69 3jxvA1 ASP 156 H -0.16 -0.24 0.04 -0.55 8.40 7.49 3jxvA1 ASP 156 HA -0.01 0.30 0.67 -0.75 4.63 4.84 3jxvA1 ASP 156 HB2 -0.06 -0.11 -0.14 -0.04 2.71 2.36 3jxvA1 ASP 156 HB3 0.06 -0.07 -0.09 -0.04 2.70 2.56 3jxvA1 GLY 157 H -0.25 -0.02 0.07 -0.55 8.43 7.69 3jxvA1 GLY 157 HA2 -0.78 0.05 0.25 -0.51 4.01 3.02 3jxvA1 GLY 157 HA3 0.01 0.21 0.61 -0.51 4.01 4.33 3jxvA1 GLY 158 H -0.10 -0.11 -0.66 -0.55 8.43 7.02 3jxvA1 GLY 158 HA2 0.12 0.05 0.36 -0.51 4.01 4.03 3jxvA1 GLY 158 HA3 0.21 0.05 0.19 -0.51 4.01 3.94 3jxvA1 ILE 159 H -0.41 -0.05 -0.12 -0.55 8.25 7.11 3jxvA1 ILE 159 HA -0.12 0.44 1.03 -0.75 4.18 4.77 3jxvA1 ILE 159 HB -0.34 -0.19 0.06 -0.04 1.89 1.39 3jxvA1 ILE 159 HG12 -0.16 0.08 -0.09 -0.04 1.49 1.28 3jxvA1 ILE 159 HG13 -0.53 -0.16 -0.61 -0.04 1.21 -0.13 3jxvA1 ILE 159 HG23 -0.12 0.02 -0.23 -0.04 0.93 0.56 3jxvA1 ILE 159 HD13 -0.47 0.03 -0.12 -0.04 0.88 0.27 3jxvA1 PHE 160 H 0.09 0.66 0.29 -0.55 8.34 8.83 3jxvA1 PHE 160 HA -0.04 0.30 1.15 -0.75 4.62 5.28 3jxvA1 PHE 160 HB2 -0.01 -0.03 0.17 -0.04 3.15 3.23 3jxvA1 PHE 160 HB3 -0.02 0.05 -0.11 -0.04 3.06 2.95 3jxvA1 PHE 160 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.13 3jxvA1 PHE 160 HE2 -0.00 0.06 -0.03 -0.04 7.38 7.37 3jxvA1 PHE 160 HZ 0.00 0.00 0.01 -0.04 7.32 7.30 3jxvA1 LYS 161 H 0.03 0.62 0.36 -0.55 8.42 8.88 3jxvA1 LYS 161 HA 0.03 0.23 1.02 -0.75 4.32 4.84 3jxvA1 LYS 161 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.78 3jxvA1 LYS 161 HB3 -0.02 -0.06 0.19 -0.04 1.79 1.87 3jxvA1 LYS 161 HG2 -0.00 -0.02 -0.44 -0.04 1.46 0.96 3jxvA1 LYS 161 HG3 -0.01 -0.00 -0.15 -0.04 1.46 1.26 3jxvA1 LYS 161 HD2 -0.04 0.02 -0.18 -0.04 1.69 1.45 3jxvA1 LYS 161 HD3 -0.05 0.03 -0.09 -0.04 1.68 1.52 3jxvA1 LYS 161 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 3jxvA1 LYS 161 HE3 -0.02 -0.08 -0.14 -0.04 2.99 2.72 3jxvA1 LYS 162 H 0.03 0.70 0.37 -0.55 8.42 8.97 3jxvA1 LYS 162 HA 0.03 0.32 1.16 -0.75 4.32 5.07 3jxvA1 LYS 162 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.81 3jxvA1 LYS 162 HB3 0.02 0.01 0.26 -0.04 1.79 2.04 3jxvA1 LYS 162 HG2 0.01 0.05 -0.52 -0.04 1.46 0.96 3jxvA1 LYS 162 HG3 0.01 0.07 -0.11 -0.04 1.46 1.38 3jxvA1 LYS 162 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 3jxvA1 LYS 162 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.50 3jxvA1 LYS 162 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 3jxvA1 LYS 162 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 3jxvA1 ILE 163 H 0.01 0.56 0.23 -0.55 8.25 8.51 3jxvA1 ILE 163 HA 0.01 0.09 0.54 -0.75 4.18 4.07 3jxvA1 ILE 163 HB 0.01 -0.06 0.21 -0.04 1.89 2.02 3jxvA1 ILE 163 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 3jxvA1 ILE 163 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 3jxvA1 ILE 163 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 3jxvA1 ILE 163 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 3jxvA1 LEU 164 H 0.01 0.53 0.48 -0.55 8.37 8.84 3jxvA1 LEU 164 HA 0.01 0.14 0.87 -0.75 4.35 4.61 3jxvA1 LEU 164 HB2 0.01 0.02 -0.07 -0.04 1.64 1.56 3jxvA1 LEU 164 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 3jxvA1 LEU 164 HG 0.01 0.05 -0.09 -0.04 1.64 1.58 3jxvA1 LEU 164 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 3jxvA1 LEU 164 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 3jxvA1 LYS 165 H 0.01 0.46 0.22 -0.55 8.42 8.56 3jxvA1 LYS 165 HA 0.02 0.07 0.63 -0.75 4.32 4.29 3jxvA1 LYS 165 HB2 0.01 0.02 -0.08 -0.04 1.87 1.79 3jxvA1 LYS 165 HB3 0.02 -0.04 0.14 -0.04 1.79 1.86 3jxvA1 LYS 165 HG2 0.02 0.23 -0.08 -0.04 1.46 1.59 3jxvA1 LYS 165 HG3 0.02 -0.05 0.11 -0.04 1.46 1.50 3jxvA1 LYS 165 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3jxvA1 LYS 165 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 3jxvA1 LYS 165 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 3jxvA1 LYS 165 HE3 0.02 -0.06 0.01 -0.04 2.99 2.91 3jxvA1 GLU 166 H 0.02 0.12 0.10 -0.55 8.60 8.29 3jxvA1 GLU 166 HA 0.02 0.01 0.59 -0.75 4.29 4.15 3jxvA1 GLU 166 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 3jxvA1 GLU 166 HB3 0.04 0.11 0.05 -0.04 1.99 2.15 3jxvA1 GLU 166 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 3jxvA1 GLU 166 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 3jxvA1 GLY 167 H 0.03 0.03 0.10 -0.55 8.43 8.04 3jxvA1 GLY 167 HA2 0.04 0.21 0.36 -0.51 4.01 4.11 3jxvA1 GLY 167 HA3 0.05 -0.06 -0.02 -0.51 4.01 3.47 3jxvA1 ASP 168 H 0.07 0.79 0.28 -0.55 8.40 8.98 3jxvA1 ASP 168 HA 0.06 0.08 0.68 -0.75 4.63 4.69 3jxvA1 ASP 168 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 3jxvA1 ASP 168 HB3 0.04 -0.07 0.06 -0.04 2.70 2.70 3jxvA1 LYS 169 H 0.09 0.11 0.17 -0.55 8.42 8.24 3jxvA1 LYS 169 HA 0.13 0.01 0.32 -0.75 4.32 4.02 3jxvA1 LYS 169 HB2 0.09 0.30 -0.34 -0.04 1.87 1.87 3jxvA1 LYS 169 HB3 0.14 -0.30 0.28 -0.04 1.79 1.86 3jxvA1 LYS 169 HG2 0.07 -0.01 0.06 -0.04 1.46 1.54 3jxvA1 LYS 169 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.44 3jxvA1 LYS 169 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3jxvA1 LYS 169 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3jxvA1 LYS 169 HE2 0.02 -0.06 -0.08 -0.04 2.99 2.83 3jxvA1 LYS 169 HE3 -0.01 0.07 -0.06 -0.04 2.99 2.95 3jxvA1 TRP 170 H 0.27 0.04 0.20 -0.55 7.97 7.94 3jxvA1 TRP 170 HA 0.05 0.31 0.99 -0.75 4.62 5.22 3jxvA1 TRP 170 HB2 0.03 -0.02 0.01 -0.04 3.23 3.22 3jxvA1 TRP 170 HB3 0.04 -0.04 0.06 -0.04 3.23 3.26 3jxvA1 TRP 170 HD1 0.04 -0.03 -0.07 -0.04 7.22 7.12 3jxvA1 TRP 170 HE1 0.02 -0.01 0.00 -0.04 10.20 10.17 3jxvA1 TRP 170 HE3 0.03 0.06 0.06 -0.04 7.59 7.70 3jxvA1 TRP 170 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.40 3jxvA1 TRP 170 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 3jxvA1 TRP 170 HH2 0.01 -0.02 0.00 -0.04 7.19 7.14 3jxvA1 GLU 171 H 0.17 -0.02 0.12 -0.55 8.60 8.33 3jxvA1 GLU 171 HA 0.03 0.09 0.29 -0.75 4.29 3.94 3jxvA1 GLU 171 HB2 0.31 -0.03 0.09 -0.04 2.09 2.42 3jxvA1 GLU 171 HB3 0.38 0.09 0.03 -0.04 1.99 2.45 3jxvA1 GLU 171 HG2 0.16 0.03 0.02 -0.04 2.34 2.51 3jxvA1 GLU 171 HG3 0.20 0.04 -0.02 -0.04 2.34 2.52 3jxvA1 ASN 172 H -0.10 0.14 0.21 -0.55 8.53 8.24 3jxvA1 ASN 172 HA -0.39 0.36 0.71 -0.75 4.76 4.68 3jxvA1 ASN 172 HB2 -0.25 -0.11 -0.01 -0.04 2.88 2.46 3jxvA1 ASN 172 HB3 -0.33 0.14 -0.12 -0.04 2.79 2.44 3jxvA1 ASN 172 HD21 -0.41 -0.07 -0.10 -0.04 7.03 6.41 3jxvA1 ASN 172 HD22 -0.27 0.02 0.00 -0.04 7.74 7.45 3jxvA1 PRO 173 HA -0.75 -0.00 0.49 -0.51 4.44 3.67 3jxvA1 PRO 173 HB2 -0.59 0.03 -0.22 -0.04 2.28 1.46 3jxvA1 PRO 173 HB3 -1.59 -0.06 -0.07 -0.04 2.02 0.26 3jxvA1 PRO 173 HG2 -0.56 0.06 -0.29 -0.04 2.03 1.20 3jxvA1 PRO 173 HG3 -0.87 -0.05 -0.10 -0.04 2.03 0.97 3jxvA1 PRO 173 HD2 -0.69 0.42 0.26 -0.04 3.68 3.63 3jxvA1 PRO 173 HD3 -2.08 0.03 0.03 -0.04 3.65 1.58 3jxvA1 LYS 174 H -0.20 0.06 0.22 -0.55 8.42 7.94 3jxvA1 LYS 174 HA -0.13 0.23 0.75 -0.75 4.32 4.43 3jxvA1 LYS 174 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 3jxvA1 LYS 174 HB3 -0.04 -0.05 0.17 -0.04 1.79 1.83 3jxvA1 LYS 174 HG2 -0.07 0.12 -0.12 -0.04 1.46 1.35 3jxvA1 LYS 174 HG3 -0.06 0.02 -0.10 -0.04 1.46 1.28 3jxvA1 LYS 174 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 3jxvA1 LYS 174 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 3jxvA1 LYS 174 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.01 3jxvA1 LYS 174 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 3jxvA1 ASP 175 H -0.05 0.18 0.17 -0.55 8.40 8.15 3jxvA1 ASP 175 HA -0.04 0.03 0.30 -0.75 4.63 4.17 3jxvA1 ASP 175 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 3jxvA1 ASP 175 HB3 -0.00 0.00 -0.08 -0.04 2.70 2.57 3jxvA1 PRO 176 HA 0.01 0.13 0.73 -0.51 4.44 4.81 3jxvA1 PRO 176 HB2 0.02 0.01 -0.03 -0.04 2.28 2.23 3jxvA1 PRO 176 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 3jxvA1 PRO 176 HG2 0.02 0.26 0.10 -0.04 2.03 2.37 3jxvA1 PRO 176 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 3jxvA1 PRO 176 HD2 -0.01 -0.01 -0.11 -0.04 3.68 3.51 3jxvA1 PRO 176 HD3 -0.01 0.07 0.08 -0.04 3.65 3.75 3jxvA1 ASP 177 H -0.04 0.54 -0.20 -0.55 8.40 8.15 3jxvA1 ASP 177 HA 0.06 0.02 0.30 -0.75 4.63 4.25 3jxvA1 ASP 177 HB2 -0.12 0.11 0.11 -0.04 2.71 2.76 3jxvA1 ASP 177 HB3 0.11 0.08 -0.00 -0.04 2.70 2.84 3jxvA1 GLU 178 H 0.09 0.52 0.31 -0.55 8.60 8.98 3jxvA1 GLU 178 HA -0.05 0.26 0.93 -0.75 4.29 4.68 3jxvA1 GLU 178 HB2 0.03 0.02 -0.06 -0.04 2.09 2.04 3jxvA1 GLU 178 HB3 0.05 -0.05 0.17 -0.04 1.99 2.12 3jxvA1 GLU 178 HG2 0.03 0.01 -0.33 -0.04 2.34 2.01 3jxvA1 GLU 178 HG3 0.02 -0.02 -0.23 -0.04 2.34 2.07 3jxvA1 VAL 179 H -0.30 0.70 0.35 -0.55 8.24 8.44 3jxvA1 VAL 179 HA 0.16 0.13 0.79 -0.75 4.13 4.46 3jxvA1 VAL 179 HB -0.15 0.03 -0.02 -0.04 2.12 1.94 3jxvA1 VAL 179 HG13 -0.28 -0.00 -0.17 -0.04 0.97 0.47 3jxvA1 VAL 179 HG23 -0.93 0.03 -0.10 -0.04 0.95 -0.09 3jxvA1 PHE 180 H 0.23 0.63 0.40 -0.55 8.34 9.05 3jxvA1 PHE 180 HA 0.02 0.26 0.87 -0.75 4.62 5.01 3jxvA1 PHE 180 HB2 0.03 0.01 -0.13 -0.04 3.15 3.01 3jxvA1 PHE 180 HB3 0.05 -0.03 0.15 -0.04 3.06 3.19 3jxvA1 PHE 180 HD2 0.03 -0.01 -0.19 -0.04 7.28 7.07 3jxvA1 PHE 180 HE2 0.02 -0.00 -0.17 -0.04 7.38 7.19 3jxvA1 PHE 180 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 3jxvA1 VAL 181 H -0.00 0.65 0.39 -0.55 8.24 8.72 3jxvA1 VAL 181 HA -0.13 0.16 1.18 -0.75 4.13 4.58 3jxvA1 VAL 181 HB 0.11 0.14 0.08 -0.04 2.12 2.40 3jxvA1 VAL 181 HG13 0.07 -0.02 -0.24 -0.04 0.97 0.74 3jxvA1 VAL 181 HG23 0.30 0.00 -0.21 -0.04 0.95 1.01 3jxvA1 LYS 182 H -0.05 0.54 0.40 -0.55 8.42 8.75 3jxvA1 LYS 182 HA -0.08 0.13 0.68 -0.75 4.32 4.30 3jxvA1 LYS 182 HB2 -0.06 -0.07 0.02 -0.04 1.87 1.72 3jxvA1 LYS 182 HB3 -0.09 0.12 0.17 -0.04 1.79 1.94 3jxvA1 LYS 182 HG2 -0.20 0.15 -0.47 -0.04 1.46 0.90 3jxvA1 LYS 182 HG3 -0.26 -0.11 -0.30 -0.04 1.46 0.74 3jxvA1 LYS 182 HD2 -0.08 -0.04 -0.05 -0.04 1.69 1.48 3jxvA1 LYS 182 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 3jxvA1 LYS 182 HE2 -0.03 -0.06 -0.00 -0.04 2.99 2.85 3jxvA1 LYS 182 HE3 -0.04 0.14 0.08 -0.04 2.99 3.12 3jxvA1 TYR 183 H -0.25 0.51 0.38 -0.55 8.29 8.38 3jxvA1 TYR 183 HA 0.01 0.24 0.74 -0.75 4.56 4.80 3jxvA1 TYR 183 HB2 0.03 0.13 0.06 -0.04 3.06 3.25 3jxvA1 TYR 183 HB3 0.04 0.02 -0.21 -0.04 2.98 2.78 3jxvA1 TYR 183 HD2 0.06 0.01 -0.41 -0.04 7.15 6.76 3jxvA1 TYR 183 HE2 0.10 -0.00 -0.32 -0.04 6.85 6.59 3jxvA1 GLU 184 H 0.16 0.58 0.35 -0.55 8.60 9.14 3jxvA1 GLU 184 HA 0.04 0.17 0.73 -0.75 4.29 4.48 3jxvA1 GLU 184 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 3jxvA1 GLU 184 HB3 0.04 -0.07 0.20 -0.04 1.99 2.12 3jxvA1 GLU 184 HG2 0.05 0.05 -0.17 -0.04 2.34 2.23 3jxvA1 GLU 184 HG3 0.01 0.03 0.12 -0.04 2.34 2.46 3jxvA1 ALA 185 H 0.20 0.86 0.36 -0.55 8.40 9.27 3jxvA1 ALA 185 HA 0.12 0.19 1.06 -0.75 4.34 4.95 3jxvA1 ALA 185 HB3 0.17 -0.02 -0.02 -0.04 1.41 1.49 3jxvA1 ARG 186 H 0.07 0.74 0.42 -0.55 8.46 9.15 3jxvA1 ARG 186 HA 0.05 0.21 1.15 -0.75 4.34 4.99 3jxvA1 ARG 186 HB2 0.04 -0.00 0.04 -0.04 1.90 1.94 3jxvA1 ARG 186 HB3 0.03 0.00 -0.12 -0.04 1.80 1.67 3jxvA1 ARG 186 HG2 0.03 -0.00 -0.34 -0.04 1.67 1.32 3jxvA1 ARG 186 HG3 0.05 -0.09 -0.43 -0.04 1.67 1.16 3jxvA1 ARG 186 HD2 0.02 0.14 -0.06 -0.04 3.22 3.27 3jxvA1 ARG 186 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 3jxvA1 LEU 187 H 0.03 0.59 0.27 -0.55 8.37 8.71 3jxvA1 LEU 187 HA 0.04 0.26 0.83 -0.75 4.35 4.72 3jxvA1 LEU 187 HB2 0.02 -0.15 0.12 -0.04 1.64 1.58 3jxvA1 LEU 187 HB3 0.02 -0.05 0.19 -0.04 1.64 1.75 3jxvA1 LEU 187 HG 0.01 0.10 0.04 -0.04 1.64 1.75 3jxvA1 LEU 187 HD13 -0.00 0.04 0.07 -0.04 0.93 1.00 3jxvA1 LEU 187 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 3jxvA1 GLU 188 H 0.03 0.26 0.17 -0.55 8.60 8.50 3jxvA1 GLU 188 HA 0.02 0.11 0.32 -0.75 4.29 4.00 3jxvA1 GLU 188 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 3jxvA1 GLU 188 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 3jxvA1 GLU 188 HG2 0.03 0.06 0.13 -0.04 2.34 2.51 3jxvA1 GLU 188 HG3 0.02 0.00 0.11 -0.04 2.34 2.43 3jxvA1 ASP 189 H 0.01 0.03 -0.30 -0.55 8.40 7.61 3jxvA1 ASP 189 HA 0.01 0.22 0.71 -0.75 4.63 4.82 3jxvA1 ASP 189 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 3jxvA1 ASP 189 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 3jxvA1 GLY 190 H 0.02 0.57 -0.45 -0.55 8.43 8.02 3jxvA1 GLY 190 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 3jxvA1 GLY 190 HA3 0.01 0.15 0.59 -0.51 4.01 4.25 3jxvA1 THR 191 H 0.01 -0.05 -0.38 -0.55 8.28 7.31 3jxvA1 THR 191 HA 0.01 0.08 0.45 -0.75 4.39 4.17 3jxvA1 THR 191 HB 0.01 -0.15 0.09 -0.04 4.32 4.23 3jxvA1 THR 191 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.02 3jxvA1 VAL 192 H 0.01 0.15 0.23 -0.55 8.24 8.08 3jxvA1 VAL 192 HA 0.03 0.13 0.49 -0.75 4.13 4.03 3jxvA1 VAL 192 HB 0.01 -0.02 0.20 -0.04 2.12 2.26 3jxvA1 VAL 192 HG13 0.02 0.01 -0.20 -0.04 0.97 0.77 3jxvA1 VAL 192 HG23 0.02 0.01 0.04 -0.04 0.95 0.97 3jxvA1 VAL 193 H 0.05 0.56 0.47 -0.55 8.24 8.76 3jxvA1 VAL 193 HA 0.00 0.24 0.94 -0.75 4.13 4.56 3jxvA1 VAL 193 HB -0.05 0.16 -0.10 -0.04 2.12 2.09 3jxvA1 VAL 193 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 3jxvA1 VAL 193 HG23 0.06 -0.01 -0.21 -0.04 0.95 0.74 3jxvA1 SER 194 H 0.10 0.36 0.30 -0.55 8.46 8.67 3jxvA1 SER 194 HA 0.07 0.18 0.52 -0.75 4.49 4.51 3jxvA1 SER 194 HB2 0.13 0.18 -0.21 -0.04 3.95 4.01 3jxvA1 SER 194 HB3 0.31 -0.11 -0.09 -0.04 3.93 4.00 3jxvA1 LYS 195 H -0.01 0.35 0.21 -0.55 8.42 8.42 3jxvA1 LYS 195 HA -0.29 0.19 0.87 -0.75 4.32 4.34 3jxvA1 LYS 195 HB2 -0.04 -0.02 -0.29 -0.04 1.87 1.48 3jxvA1 LYS 195 HB3 -0.09 -0.03 -0.09 -0.04 1.79 1.54 3jxvA1 LYS 195 HG2 -0.11 -0.01 0.00 -0.04 1.46 1.30 3jxvA1 LYS 195 HG3 -0.07 0.01 0.25 -0.04 1.46 1.61 3jxvA1 LYS 195 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3jxvA1 LYS 195 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 3jxvA1 LYS 195 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.83 3jxvA1 LYS 195 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.82 3jxvA1 SER 196 H -0.63 0.73 0.39 -0.55 8.46 8.40 3jxvA1 SER 196 HA -0.17 0.14 0.71 -0.75 4.49 4.41 3jxvA1 SER 196 HB2 -0.20 0.11 -0.10 -0.04 3.95 3.72 3jxvA1 SER 196 HB3 -0.55 -0.03 0.01 -0.04 3.93 3.31 3jxvA1 GLU 197 H -0.06 0.21 0.15 -0.55 8.60 8.35 3jxvA1 GLU 197 HA -0.07 0.12 0.71 -0.75 4.29 4.29 3jxvA1 GLU 197 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 3jxvA1 GLU 197 HB3 -0.01 0.03 0.17 -0.04 1.99 2.14 3jxvA1 GLU 197 HG2 -0.03 0.03 0.02 -0.04 2.34 2.31 3jxvA1 GLU 197 HG3 -0.05 -0.07 -0.07 -0.04 2.34 2.12 3jxvA1 GLY 198 H -0.04 -0.06 -0.29 -0.55 8.43 7.50 3jxvA1 GLY 198 HA2 -0.22 0.30 0.28 -0.51 4.01 3.85 3jxvA1 GLY 198 HA3 0.12 0.10 0.71 -0.51 4.01 4.43 3jxvA1 VAL 199 H 0.05 0.60 0.36 -0.55 8.24 8.70 3jxvA1 VAL 199 HA 0.19 0.13 0.81 -0.75 4.13 4.51 3jxvA1 VAL 199 HB 0.06 -0.01 -0.17 -0.04 2.12 1.96 3jxvA1 VAL 199 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 3jxvA1 VAL 199 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.90 3jxvA1 GLU 200 H 0.16 0.16 0.19 -0.55 8.60 8.57 3jxvA1 GLU 200 HA 0.17 0.47 1.23 -0.75 4.29 5.41 3jxvA1 GLU 200 HB2 0.09 -0.06 0.07 -0.04 2.09 2.15 3jxvA1 GLU 200 HB3 0.07 0.02 -0.08 -0.04 1.99 1.96 3jxvA1 GLU 200 HG2 0.16 0.04 -0.18 -0.04 2.34 2.32 3jxvA1 GLU 200 HG3 0.07 -0.07 -0.15 -0.04 2.34 2.14 3jxvA1 PHE 201 H -0.21 0.55 0.31 -0.55 8.34 8.44 3jxvA1 PHE 201 HA 0.05 0.09 0.43 -0.75 4.62 4.44 3jxvA1 PHE 201 HB2 0.07 0.13 -0.08 -0.04 3.15 3.24 3jxvA1 PHE 201 HB3 0.03 0.06 -0.16 -0.04 3.06 2.96 3jxvA1 PHE 201 HD2 -0.03 0.14 -0.54 -0.04 7.28 6.81 3jxvA1 PHE 201 HE2 -0.01 0.00 -0.23 -0.04 7.38 7.10 3jxvA1 PHE 201 HZ -0.03 0.02 -0.31 -0.04 7.32 6.96 3jxvA1 THR 202 H 0.20 0.17 0.09 -0.55 8.28 8.19 3jxvA1 THR 202 HA -0.01 0.38 0.76 -0.75 4.39 4.76 3jxvA1 THR 202 HB 0.10 -0.08 0.11 -0.04 4.32 4.41 3jxvA1 THR 202 HG23 0.04 0.05 -0.08 -0.04 1.22 1.19 3jxvA1 VAL 203 H -0.07 0.63 0.21 -0.55 8.24 8.46 3jxvA1 VAL 203 HA 0.11 -0.03 0.22 -0.75 4.13 3.67 3jxvA1 VAL 203 HB -0.06 0.09 0.13 -0.04 2.12 2.24 3jxvA1 VAL 203 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 3jxvA1 VAL 203 HG23 -0.24 0.03 -0.09 -0.04 0.95 0.61 3jxvA1 LYS 204 H 0.03 0.65 0.07 -0.55 8.42 8.62 3jxvA1 LYS 204 HA 0.03 0.01 0.26 -0.75 4.32 3.87 3jxvA1 LYS 204 HB2 0.02 -0.02 0.04 -0.04 1.87 1.88 3jxvA1 LYS 204 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 3jxvA1 LYS 204 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 3jxvA1 LYS 204 HG3 0.03 -0.00 -0.23 -0.04 1.46 1.22 3jxvA1 LYS 204 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 3jxvA1 LYS 204 HD3 0.01 -0.08 -0.16 -0.04 1.68 1.42 3jxvA1 LYS 204 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 3jxvA1 LYS 204 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3jxvA1 ASP 205 H 0.11 0.22 -0.43 -0.55 8.40 7.75 3jxvA1 ASP 205 HA 0.05 0.07 0.72 -0.75 4.63 4.72 3jxvA1 ASP 205 HB2 0.13 0.03 0.06 -0.04 2.71 2.90 3jxvA1 ASP 205 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 3jxvA1 GLY 206 H 0.20 0.47 -0.15 -0.55 8.43 8.41 3jxvA1 GLY 206 HA2 -0.00 -0.04 0.25 -0.51 4.01 3.71 3jxvA1 GLY 206 HA3 -0.06 0.03 0.15 -0.51 4.01 3.61 3jxvA1 HIS 207 H -0.44 0.25 0.07 -0.55 8.41 7.75 3jxvA1 HIS 207 HA -0.30 0.15 0.34 -0.75 4.63 4.07 3jxvA1 HIS 207 HB2 -1.32 0.11 -0.24 -0.04 3.26 1.78 3jxvA1 HIS 207 HB3 -1.32 -0.07 -0.12 -0.04 3.20 1.64 3jxvA1 HIS 207 HD2 -0.38 -0.05 -0.31 -0.04 6.97 6.18 3jxvA1 HIS 207 HE1 0.10 0.01 -0.04 -0.04 7.75 7.77 3jxvA1 LEU 208 H -0.62 0.21 -0.03 -0.55 8.37 7.38 3jxvA1 LEU 208 HA -0.26 0.05 0.29 -0.75 4.35 3.68 3jxvA1 LEU 208 HB2 -0.43 -0.03 -0.19 -0.04 1.64 0.95 3jxvA1 LEU 208 HB3 -0.37 0.13 0.11 -0.04 1.64 1.47 3jxvA1 LEU 208 HG -0.05 0.04 -0.34 -0.04 1.64 1.24 3jxvA1 LEU 208 HD13 0.17 0.01 -0.10 -0.04 0.93 0.96 3jxvA1 LEU 208 HD23 -0.17 -0.02 -0.17 -0.04 0.89 0.49 3jxvA1 CYS 209 H -0.31 0.58 0.27 -0.55 8.50 8.49 3jxvA1 CYS 209 HA -0.41 0.20 0.41 -0.75 4.58 4.03 3jxvA1 CYS 209 HB2 -0.62 0.27 0.09 -0.04 2.97 2.66 3jxvA1 CYS 209 HB3 -1.25 0.11 -0.22 -0.04 2.97 1.56 3jxvA1 PRO 210 HA -0.07 0.01 0.36 -0.51 4.44 4.23 3jxvA1 PRO 210 HB2 0.11 0.01 0.08 -0.04 2.28 2.43 3jxvA1 PRO 210 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 3jxvA1 PRO 210 HG2 -0.11 0.12 0.05 -0.04 2.03 2.06 3jxvA1 PRO 210 HG3 -0.09 0.01 0.04 -0.04 2.03 1.95 3jxvA1 PRO 210 HD2 -0.25 0.34 -0.02 -0.04 3.68 3.71 3jxvA1 PRO 210 HD3 -0.25 0.12 0.12 -0.04 3.65 3.60 3jxvA1 ALA 211 H -0.11 0.38 -0.33 -0.55 8.40 7.79 3jxvA1 ALA 211 HA -0.09 -0.01 0.14 -0.75 4.34 3.63 3jxvA1 ALA 211 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 3jxvA1 LEU 212 H -0.14 0.44 -0.17 -0.55 8.37 7.96 3jxvA1 LEU 212 HA -0.05 0.04 0.33 -0.75 4.35 3.92 3jxvA1 LEU 212 HB2 -0.23 0.26 0.17 -0.04 1.64 1.81 3jxvA1 LEU 212 HB3 -0.04 -0.02 -0.14 -0.04 1.64 1.40 3jxvA1 LEU 212 HG -0.10 -0.02 -0.10 -0.04 1.64 1.37 3jxvA1 LEU 212 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.52 3jxvA1 LEU 212 HD23 -0.50 0.01 -0.20 -0.04 0.89 0.17 3jxvA1 ALA 213 H -0.03 0.22 -0.10 -0.55 8.40 7.94 3jxvA1 ALA 213 HA 0.19 0.04 0.35 -0.75 4.34 4.17 3jxvA1 ALA 213 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 3jxvA1 LYS 214 H -0.04 0.37 -0.11 -0.55 8.42 8.09 3jxvA1 LYS 214 HA -0.08 0.05 0.41 -0.75 4.32 3.96 3jxvA1 LYS 214 HB2 -0.14 0.03 0.03 -0.04 1.87 1.75 3jxvA1 LYS 214 HB3 -0.18 -0.05 -0.13 -0.04 1.79 1.40 3jxvA1 LYS 214 HG2 -0.06 -0.00 -0.02 -0.04 1.46 1.34 3jxvA1 LYS 214 HG3 -0.05 0.13 -0.01 -0.04 1.46 1.49 3jxvA1 LYS 214 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.58 3jxvA1 LYS 214 HD3 -0.43 -0.09 -0.10 -0.04 1.68 1.02 3jxvA1 LYS 214 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 3jxvA1 LYS 214 HE3 -0.22 -0.04 -0.15 -0.04 2.99 2.54 3jxvA1 ALA 215 H -0.08 0.68 -0.25 -0.55 8.40 8.21 3jxvA1 ALA 215 HA -0.09 -0.06 0.26 -0.75 4.34 3.70 3jxvA1 ALA 215 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 3jxvA1 VAL 216 H -0.03 0.61 -0.11 -0.55 8.24 8.16 3jxvA1 VAL 216 HA -0.11 -0.03 0.19 -0.75 4.13 3.43 3jxvA1 VAL 216 HB -0.20 -0.05 -0.02 -0.04 2.12 1.81 3jxvA1 VAL 216 HG13 0.03 0.05 -0.06 -0.04 0.97 0.94 3jxvA1 VAL 216 HG23 -0.12 0.03 -0.09 -0.04 0.95 0.73 3jxvA1 LYS 217 H -0.12 0.45 -0.38 -0.55 8.42 7.81 3jxvA1 LYS 217 HA -0.26 0.22 0.40 -0.75 4.32 3.93 3jxvA1 LYS 217 HB2 -0.12 0.13 0.04 -0.04 1.87 1.88 3jxvA1 LYS 217 HB3 -0.13 -0.08 0.12 -0.04 1.79 1.66 3jxvA1 LYS 217 HG2 -0.15 -0.03 -0.05 -0.04 1.46 1.19 3jxvA1 LYS 217 HG3 -0.12 0.05 -0.07 -0.04 1.46 1.28 3jxvA1 LYS 217 HD2 -0.05 -0.08 -0.15 -0.04 1.69 1.36 3jxvA1 LYS 217 HD3 -0.07 0.05 -0.07 -0.04 1.68 1.55 3jxvA1 LYS 217 HE2 -0.08 0.07 0.04 -0.04 2.99 2.98 3jxvA1 LYS 217 HE3 -0.07 -0.24 0.04 -0.04 2.99 2.68 3jxvA1 THR 218 H -0.15 0.49 -0.65 -0.55 8.28 7.41 3jxvA1 THR 218 HA -0.17 0.16 0.89 -0.75 4.39 4.51 3jxvA1 THR 218 HB -0.11 -0.11 0.13 -0.04 4.32 4.18 3jxvA1 THR 218 HG23 -0.11 0.02 -0.08 -0.04 1.22 1.00 3jxvA1 MET 219 H -0.21 0.56 -0.03 -0.55 8.47 8.25 3jxvA1 MET 219 HA -0.10 0.07 0.63 -0.75 4.52 4.37 3jxvA1 MET 219 HB2 -0.14 0.09 0.10 -0.04 2.15 2.16 3jxvA1 MET 219 HB3 -0.06 0.01 0.01 -0.04 2.03 1.95 3jxvA1 MET 219 HG2 -0.05 -0.04 -0.17 -0.04 2.63 2.32 3jxvA1 MET 219 HG3 -0.09 0.18 -0.24 -0.04 2.56 2.37 3jxvA1 MET 219 HE3 -0.00 -0.01 -0.23 -0.04 2.10 1.82 3jxvA1 LYS 220 H -0.02 0.03 0.19 -0.55 8.42 8.06 3jxvA1 LYS 220 HA 0.08 0.44 0.91 -0.75 4.32 4.99 3jxvA1 LYS 220 HB2 0.03 -0.23 -0.08 -0.04 1.87 1.55 3jxvA1 LYS 220 HB3 0.09 0.24 -0.07 -0.04 1.79 2.02 3jxvA1 LYS 220 HG2 -0.09 0.13 -0.40 -0.04 1.46 1.06 3jxvA1 LYS 220 HG3 -0.11 -0.06 -0.24 -0.04 1.46 1.01 3jxvA1 LYS 220 HD2 0.04 -0.05 -0.36 -0.04 1.69 1.28 3jxvA1 LYS 220 HD3 0.07 0.35 -0.31 -0.04 1.68 1.74 3jxvA1 LYS 220 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 3jxvA1 LYS 220 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.78 3jxvA1 LYS 221 H 0.32 0.28 0.18 -0.55 8.42 8.66 3jxvA1 LYS 221 HA 0.34 0.07 0.31 -0.75 4.32 4.29 3jxvA1 LYS 221 HB2 0.01 -0.02 0.14 -0.04 1.87 1.97 3jxvA1 LYS 221 HB3 0.06 -0.03 0.21 -0.04 1.79 1.99 3jxvA1 LYS 221 HG2 0.04 0.08 -0.11 -0.04 1.46 1.42 3jxvA1 LYS 221 HG3 -0.01 0.05 0.10 -0.04 1.46 1.56 3jxvA1 LYS 221 HD2 -0.24 -0.05 0.08 -0.04 1.69 1.44 3jxvA1 LYS 221 HD3 -0.09 -0.06 0.04 -0.04 1.68 1.53 3jxvA1 LYS 221 HE2 -0.06 -0.05 0.03 -0.04 2.99 2.87 3jxvA1 LYS 221 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 3jxvA1 GLY 222 H 0.11 0.66 0.35 -0.55 8.43 9.00 3jxvA1 GLY 222 HA2 0.04 -0.01 0.43 -0.51 4.01 3.97 3jxvA1 GLY 222 HA3 0.05 0.03 0.80 -0.51 4.01 4.37 3jxvA1 GLU 223 H 0.07 0.57 -0.16 -0.55 8.60 8.54 3jxvA1 GLU 223 HA 0.03 0.18 0.25 -0.75 4.29 3.99 3jxvA1 GLU 223 HB2 0.02 -0.16 0.17 -0.04 2.09 2.08 3jxvA1 GLU 223 HB3 0.01 -0.01 0.19 -0.04 1.99 2.13 3jxvA1 GLU 223 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 3jxvA1 GLU 223 HG3 0.01 0.14 0.19 -0.04 2.34 2.63 3jxvA1 LYS 224 H 0.02 0.57 0.39 -0.55 8.42 8.84 3jxvA1 LYS 224 HA 0.02 0.24 1.05 -0.75 4.32 4.87 3jxvA1 LYS 224 HB2 0.01 -0.10 0.16 -0.04 1.87 1.91 3jxvA1 LYS 224 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 3jxvA1 LYS 224 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 3jxvA1 LYS 224 HG3 0.01 0.20 -0.14 -0.04 1.46 1.50 3jxvA1 LYS 224 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 3jxvA1 LYS 224 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 3jxvA1 LYS 224 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 3jxvA1 LYS 224 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 3jxvA1 VAL 225 H 0.02 0.66 0.40 -0.55 8.24 8.77 3jxvA1 VAL 225 HA 0.01 0.18 1.16 -0.75 4.13 4.73 3jxvA1 VAL 225 HB 0.01 -0.02 -0.05 -0.04 2.12 2.01 3jxvA1 VAL 225 HG13 -0.00 -0.01 -0.33 -0.04 0.97 0.58 3jxvA1 VAL 225 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 3jxvA1 LEU 226 H 0.02 0.58 0.37 -0.55 8.37 8.79 3jxvA1 LEU 226 HA 0.03 0.21 0.80 -0.75 4.35 4.63 3jxvA1 LEU 226 HB2 0.02 0.00 0.04 -0.04 1.64 1.66 3jxvA1 LEU 226 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 3jxvA1 LEU 226 HG 0.03 -0.00 -0.08 -0.04 1.64 1.55 3jxvA1 LEU 226 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 3jxvA1 LEU 226 HD23 0.03 0.01 -0.21 -0.04 0.89 0.67 3jxvA1 LEU 227 H 0.03 0.76 0.29 -0.55 8.37 8.90 3jxvA1 LEU 227 HA 0.03 0.32 1.04 -0.75 4.35 4.99 3jxvA1 LEU 227 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 3jxvA1 LEU 227 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 3jxvA1 LEU 227 HG 0.00 0.08 -0.11 -0.04 1.64 1.57 3jxvA1 LEU 227 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 3jxvA1 LEU 227 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.68 3jxvA1 ALA 228 H 0.11 0.58 0.30 -0.55 8.40 8.85 3jxvA1 ALA 228 HA 0.07 0.21 0.90 -0.75 4.34 4.77 3jxvA1 ALA 228 HB3 0.15 -0.02 0.11 -0.04 1.41 1.62 3jxvA1 VAL 229 H 0.06 0.75 0.27 -0.55 8.24 8.77 3jxvA1 VAL 229 HA 0.04 0.27 1.14 -0.75 4.13 4.83 3jxvA1 VAL 229 HB 0.04 -0.08 0.03 -0.04 2.12 2.07 3jxvA1 VAL 229 HG13 0.03 0.03 -0.29 -0.04 0.97 0.70 3jxvA1 VAL 229 HG23 -0.00 0.01 -0.34 -0.04 0.95 0.58 3jxvA1 LYS 230 H 0.10 0.66 0.32 -0.55 8.42 8.93 3jxvA1 LYS 230 HA 0.06 0.16 0.72 -0.75 4.32 4.51 3jxvA1 LYS 230 HB2 0.11 -0.10 0.11 -0.04 1.87 1.95 3jxvA1 LYS 230 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 3jxvA1 LYS 230 HG2 0.10 0.18 0.10 -0.04 1.46 1.79 3jxvA1 LYS 230 HG3 0.08 -0.02 -0.07 -0.04 1.46 1.41 3jxvA1 LYS 230 HD2 0.06 -0.02 0.00 -0.04 1.69 1.70 3jxvA1 LYS 230 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 3jxvA1 LYS 230 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 3jxvA1 LYS 230 HE3 0.19 0.07 -0.06 -0.04 2.99 3.16 3jxvA1 PRO 231 HA 0.02 0.09 0.22 -0.51 4.44 4.26 3jxvA1 PRO 231 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.14 3jxvA1 PRO 231 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 3jxvA1 PRO 231 HG2 0.01 0.03 -0.00 -0.04 2.03 2.02 3jxvA1 PRO 231 HG3 0.03 0.30 -0.45 -0.04 2.03 1.87 3jxvA1 PRO 231 HD2 0.02 0.07 0.14 -0.04 3.68 3.88 3jxvA1 PRO 231 HD3 0.04 0.18 0.06 -0.04 3.65 3.89 3jxvA1 GLN 232 H -0.06 0.13 -0.28 -0.55 8.47 7.71 3jxvA1 GLN 232 HA -0.19 0.04 0.41 -0.75 4.36 3.87 3jxvA1 GLN 232 HB2 -0.25 -0.04 -0.04 -0.04 2.15 1.78 3jxvA1 GLN 232 HB3 -0.58 0.05 -0.06 -0.04 2.02 1.40 3jxvA1 GLN 232 HG2 -0.15 0.04 -0.01 -0.04 2.40 2.25 3jxvA1 GLN 232 HG3 -0.14 0.01 0.03 -0.04 2.39 2.25 3jxvA1 GLN 232 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.93 3jxvA1 GLN 232 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 3jxvA1 TYR 233 H -0.02 0.60 -0.25 -0.55 8.29 8.06 3jxvA1 TYR 233 HA -0.10 0.20 0.74 -0.75 4.56 4.64 3jxvA1 TYR 233 HB2 -0.08 0.08 -0.03 -0.04 3.06 2.99 3jxvA1 TYR 233 HB3 -0.10 -0.09 0.00 -0.04 2.98 2.75 3jxvA1 TYR 233 HD2 -0.08 0.03 -0.10 -0.04 7.15 6.96 3jxvA1 TYR 233 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 3jxvA1 GLY 234 H -0.06 0.19 -0.43 -0.55 8.43 7.59 3jxvA1 GLY 234 HA2 -0.26 0.08 0.72 -0.51 4.01 4.04 3jxvA1 GLY 234 HA3 -0.05 -0.03 0.26 -0.51 4.01 3.68 3jxvA1 PHE 235 H 0.15 0.14 0.09 -0.55 8.34 8.16 3jxvA1 PHE 235 HA -0.04 0.28 0.91 -0.75 4.62 5.02 3jxvA1 PHE 235 HB2 -0.02 -0.01 -0.07 -0.04 3.15 3.01 3jxvA1 PHE 235 HB3 -0.03 0.14 -0.09 -0.04 3.06 3.04 3jxvA1 PHE 235 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.09 3jxvA1 PHE 235 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.15 3jxvA1 PHE 235 HZ -0.08 -0.05 -0.15 -0.04 7.32 6.99 3jxvA1 GLY 236 H 0.02 0.19 0.06 -0.55 8.43 8.16 3jxvA1 GLY 236 HA2 -0.02 -0.01 0.08 -0.51 4.01 3.54 3jxvA1 GLY 236 HA3 -0.01 0.05 0.07 -0.51 4.01 3.61 3jxvA1 GLU 237 H -0.01 0.16 0.19 -0.55 8.60 8.40 3jxvA1 GLU 237 HA 0.01 0.02 0.54 -0.75 4.29 4.10 3jxvA1 GLU 237 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.20 3jxvA1 GLU 237 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.98 3jxvA1 GLU 237 HG2 -0.00 0.03 0.04 -0.04 2.34 2.36 3jxvA1 GLU 237 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.24 3jxvA1 MET 238 H 0.02 0.07 0.05 -0.55 8.47 8.07 3jxvA1 MET 238 HA 0.01 0.01 0.49 -0.75 4.52 4.27 3jxvA1 MET 238 HB2 0.04 0.16 0.13 -0.04 2.15 2.44 3jxvA1 MET 238 HB3 0.02 0.03 0.08 -0.04 2.03 2.12 3jxvA1 MET 238 HG2 0.01 -0.14 0.09 -0.04 2.63 2.55 3jxvA1 MET 238 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 3jxvA1 MET 238 HE3 0.00 0.00 0.02 -0.04 2.10 2.09 3jxvA1 GLY 239 H 0.06 0.15 -0.52 -0.55 8.43 7.57 3jxvA1 GLY 239 HA2 0.05 -0.06 -0.00 -0.51 4.01 3.48 3jxvA1 GLY 239 HA3 -0.02 0.12 0.20 -0.51 4.01 3.81 3jxvA1 ARG 240 H -0.16 0.57 0.28 -0.55 8.46 8.59 3jxvA1 ARG 240 HA -0.14 0.17 0.63 -0.75 4.34 4.26 3jxvA1 ARG 240 HB2 -0.92 -0.02 -0.17 -0.04 1.90 0.74 3jxvA1 ARG 240 HB3 -0.63 -0.06 0.02 -0.04 1.80 1.09 3jxvA1 ARG 240 HG2 -0.19 0.26 -0.02 -0.04 1.67 1.68 3jxvA1 ARG 240 HG3 -0.17 -0.05 0.08 -0.04 1.67 1.49 3jxvA1 ARG 240 HD2 -0.13 -0.07 -0.02 -0.04 3.22 2.96 3jxvA1 ARG 240 HD3 -0.50 -0.06 -0.05 -0.04 3.22 2.57 3jxvA1 PRO 241 HA -0.06 -0.01 0.56 -0.51 4.44 4.42 3jxvA1 PRO 241 HB2 -0.04 0.15 0.04 -0.04 2.28 2.38 3jxvA1 PRO 241 HB3 -0.04 -0.03 0.14 -0.04 2.02 2.06 3jxvA1 PRO 241 HG2 -0.04 0.04 0.08 -0.04 2.03 2.06 3jxvA1 PRO 241 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 3jxvA1 PRO 241 HD2 -0.08 0.11 0.23 -0.04 3.68 3.89 3jxvA1 PRO 241 HD3 -0.06 0.19 0.09 -0.04 3.65 3.83 3jxvA1 ALA 242 H -0.05 0.00 0.18 -0.55 8.40 7.99 3jxvA1 ALA 242 HA -0.06 0.30 0.44 -0.75 4.34 4.27 3jxvA1 ALA 242 HB3 -0.03 -0.03 0.09 -0.04 1.41 1.40 3jxvA1 ALA 243 H -0.02 0.22 0.12 -0.55 8.40 8.16 3jxvA1 ALA 243 HA -0.01 -0.04 0.32 -0.75 4.34 3.85 3jxvA1 ALA 243 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 3jxvA1 GLY 244 H -0.01 0.21 0.05 -0.55 8.43 8.13 3jxvA1 GLY 244 HA2 0.01 0.14 0.37 -0.51 4.01 4.02 3jxvA1 GLY 244 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 3jxvA1 GLY 247 HA2 -0.03 -0.07 0.23 -0.51 4.01 3.63 3jxvA1 GLY 247 HA3 -0.03 -0.06 0.31 -0.51 4.01 3.73 3jxvA1 ALA 248 H -0.04 0.02 0.12 -0.55 8.40 7.95 3jxvA1 ALA 248 HA -0.10 0.31 0.56 -0.75 4.34 4.35 3jxvA1 ALA 248 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.33 3jxvA1 VAL 249 H -0.17 0.74 0.24 -0.55 8.24 8.50 3jxvA1 VAL 249 HA -0.06 0.16 0.90 -0.75 4.13 4.38 3jxvA1 VAL 249 HB -0.34 -0.12 0.09 -0.04 2.12 1.71 3jxvA1 VAL 249 HG13 0.06 0.04 -0.14 -0.04 0.97 0.89 3jxvA1 VAL 249 HG23 -0.27 0.03 -0.26 -0.04 0.95 0.42 3jxvA1 PRO 250 HA -0.02 0.09 0.41 -0.51 4.44 4.42 3jxvA1 PRO 250 HB2 0.01 0.04 -0.11 -0.04 2.28 2.17 3jxvA1 PRO 250 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 3jxvA1 PRO 250 HG2 0.00 -0.03 0.06 -0.04 2.03 2.02 3jxvA1 PRO 250 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 3jxvA1 PRO 250 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 3jxvA1 PRO 250 HD3 -0.02 0.28 0.10 -0.04 3.65 3.96 3jxvA1 PRO 251 HA 0.02 0.06 0.37 -0.51 4.44 4.39 3jxvA1 PRO 251 HB2 0.00 -0.11 0.07 -0.04 2.28 2.21 3jxvA1 PRO 251 HB3 0.00 0.37 0.22 -0.04 2.02 2.57 3jxvA1 PRO 251 HG2 -0.00 -0.05 0.07 -0.04 2.03 2.00 3jxvA1 PRO 251 HG3 -0.00 0.21 -0.08 -0.04 2.03 2.11 3jxvA1 PRO 251 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 3jxvA1 PRO 251 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 3jxvA1 ASN 252 H 0.03 0.71 0.25 -0.55 8.53 8.98 3jxvA1 ASN 252 HA 0.02 -0.09 0.26 -0.75 4.76 4.19 3jxvA1 ASN 252 HB2 0.01 0.19 -0.19 -0.04 2.88 2.85 3jxvA1 ASN 252 HB3 0.01 -0.07 0.10 -0.04 2.79 2.79 3jxvA1 ASN 252 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 3jxvA1 ASN 252 HD22 0.00 0.07 -0.20 -0.04 7.74 7.58 3jxvA1 ALA 253 H 0.04 0.34 -0.41 -0.55 8.40 7.82 3jxvA1 ALA 253 HA 0.03 0.06 0.75 -0.75 4.34 4.42 3jxvA1 ALA 253 HB3 0.04 0.01 0.04 -0.04 1.41 1.45 3jxvA1 SER 254 H 0.04 0.08 0.24 -0.55 8.46 8.27 3jxvA1 SER 254 HA 0.05 0.19 0.91 -0.75 4.49 4.89 3jxvA1 SER 254 HB2 0.04 -0.09 0.12 -0.04 3.95 3.98 3jxvA1 SER 254 HB3 0.05 0.06 0.04 -0.04 3.93 4.04 3jxvA1 LEU 255 H 0.06 0.60 0.35 -0.55 8.37 8.83 3jxvA1 LEU 255 HA 0.06 0.23 1.10 -0.75 4.35 4.99 3jxvA1 LEU 255 HB2 0.06 -0.10 -0.13 -0.04 1.64 1.43 3jxvA1 LEU 255 HB3 0.08 0.08 -0.02 -0.04 1.64 1.74 3jxvA1 LEU 255 HG 0.10 -0.02 -0.25 -0.04 1.64 1.42 3jxvA1 LEU 255 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.85 3jxvA1 LEU 255 HD23 0.14 0.04 -0.31 -0.04 0.89 0.72 3jxvA1 VAL 256 H 0.05 0.99 0.32 -0.55 8.24 9.06 3jxvA1 VAL 256 HA 0.05 0.37 1.14 -0.75 4.13 4.93 3jxvA1 VAL 256 HB 0.04 0.02 0.02 -0.04 2.12 2.15 3jxvA1 VAL 256 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.83 3jxvA1 VAL 256 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 3jxvA1 ILE 257 H 0.04 0.63 0.27 -0.55 8.25 8.65 3jxvA1 ILE 257 HA 0.08 0.38 1.31 -0.75 4.18 5.19 3jxvA1 ILE 257 HB 0.02 -0.08 0.04 -0.04 1.89 1.82 3jxvA1 ILE 257 HG12 0.06 -0.00 -0.17 -0.04 1.49 1.34 3jxvA1 ILE 257 HG13 0.04 -0.08 -0.46 -0.04 1.21 0.67 3jxvA1 ILE 257 HG23 0.05 0.01 -0.32 -0.04 0.93 0.62 3jxvA1 ILE 257 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 3jxvA1 ASP 258 H 0.07 0.42 0.34 -0.55 8.40 8.68 3jxvA1 ASP 258 HA 0.04 0.26 1.02 -0.75 4.63 5.21 3jxvA1 ASP 258 HB2 0.06 -0.13 0.25 -0.04 2.71 2.85 3jxvA1 ASP 258 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 3jxvA1 LEU 259 H 0.04 0.61 0.33 -0.55 8.37 8.81 3jxvA1 LEU 259 HA 0.12 0.27 1.09 -0.75 4.35 5.08 3jxvA1 LEU 259 HB2 0.05 -0.02 -0.33 -0.04 1.64 1.30 3jxvA1 LEU 259 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.53 3jxvA1 LEU 259 HG 0.04 -0.01 -0.48 -0.04 1.64 1.15 3jxvA1 LEU 259 HD13 0.10 0.05 -0.10 -0.04 0.93 0.94 3jxvA1 LEU 259 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 3jxvA1 GLU 260 H 0.05 0.76 0.35 -0.55 8.60 9.21 3jxvA1 GLU 260 HA 0.02 0.37 1.07 -0.75 4.29 4.99 3jxvA1 GLU 260 HB2 0.00 -0.04 -0.02 -0.04 2.09 1.99 3jxvA1 GLU 260 HB3 -0.02 -0.10 0.16 -0.04 1.99 1.98 3jxvA1 GLU 260 HG2 -0.02 -0.07 -0.41 -0.04 2.34 1.80 3jxvA1 GLU 260 HG3 0.00 0.21 -0.13 -0.04 2.34 2.38 3jxvA1 LEU 261 H 0.02 0.46 0.12 -0.55 8.37 8.42 3jxvA1 LEU 261 HA 0.02 0.09 0.89 -0.75 4.35 4.60 3jxvA1 LEU 261 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 3jxvA1 LEU 261 HB3 0.04 0.10 0.12 -0.04 1.64 1.86 3jxvA1 LEU 261 HG 0.29 -0.10 -0.41 -0.04 1.64 1.39 3jxvA1 LEU 261 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3jxvA1 LEU 261 HD23 -0.25 0.01 -0.27 -0.04 0.89 0.34 3jxvA1 VAL 262 H -0.02 0.60 0.33 -0.55 8.24 8.59 3jxvA1 VAL 262 HA 0.03 0.08 0.59 -0.75 4.13 4.08 3jxvA1 VAL 262 HB -0.19 0.08 0.09 -0.04 2.12 2.06 3jxvA1 VAL 262 HG13 0.14 -0.01 -0.06 -0.04 0.97 1.00 3jxvA1 VAL 262 HG23 -0.24 0.00 -0.12 -0.04 0.95 0.56 3jxvA1 SER 263 H 0.24 0.42 0.30 -0.55 8.46 8.87 3jxvA1 SER 263 HA 0.05 0.08 0.66 -0.75 4.49 4.53 3jxvA1 SER 263 HB2 -0.03 0.04 0.07 -0.04 3.95 3.99 3jxvA1 SER 263 HB3 0.07 0.15 -0.24 -0.04 3.93 3.87 3jxvA1 TRP 264 H -0.35 0.30 0.21 -0.55 7.97 7.58 3jxvA1 TRP 264 HA 0.01 0.17 0.42 -0.75 4.62 4.47 3jxvA1 TRP 264 HB2 -0.05 0.05 -0.12 -0.04 3.23 3.06 3jxvA1 TRP 264 HB3 -0.04 0.01 -0.04 -0.04 3.23 3.11 3jxvA1 TRP 264 HD1 -0.03 0.01 -0.51 -0.04 7.22 6.65 3jxvA1 TRP 264 HE1 -0.02 0.00 -0.20 -0.04 10.20 9.94 3jxvA1 TRP 264 HE3 -0.02 -0.08 -0.46 -0.04 7.59 6.99 3jxvA1 TRP 264 HZ2 -0.04 -0.05 -0.41 -0.04 7.44 6.90 3jxvA1 TRP 264 HZ3 -0.03 -0.03 -0.26 -0.04 7.13 6.78 3jxvA1 TRP 264 HH2 -0.04 0.15 -0.09 -0.04 7.19 7.17 3jxvA1 LYS 265 H 0.23 0.60 0.32 -0.55 8.42 9.02 3jxvA1 LYS 265 HA -0.03 0.19 0.91 -0.75 4.32 4.64 3jxvA1 LYS 265 HB2 0.06 -0.08 0.15 -0.04 1.87 1.96 3jxvA1 LYS 265 HB3 0.03 0.09 -0.02 -0.04 1.79 1.86 3jxvA1 LYS 265 HG2 -0.03 0.15 0.01 -0.04 1.46 1.55 3jxvA1 LYS 265 HG3 -0.00 -0.09 -0.26 -0.04 1.46 1.07 3jxvA1 LYS 265 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 3jxvA1 LYS 265 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.60 3jxvA1 LYS 265 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.79 3jxvA1 LYS 265 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 3jxvA1 THR 266 H 0.04 0.23 0.20 -0.55 8.28 8.20 3jxvA1 THR 266 HA 0.23 0.03 0.66 -0.75 4.39 4.56 3jxvA1 THR 266 HB 0.06 -0.01 0.18 -0.04 4.32 4.51 3jxvA1 THR 266 HG23 0.09 0.01 -0.18 -0.04 1.22 1.11 3jxvA1 VAL 267 H 0.08 0.15 0.15 -0.55 8.24 8.08 3jxvA1 VAL 267 HA 0.04 0.33 1.07 -0.75 4.13 4.83 3jxvA1 VAL 267 HB 0.04 -0.08 -0.19 -0.04 2.12 1.85 3jxvA1 VAL 267 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.63 3jxvA1 VAL 267 HG23 0.05 0.00 -0.16 -0.04 0.95 0.79 3jxvA1 THR 268 H 0.03 0.78 0.33 -0.55 8.28 8.88 3jxvA1 THR 268 HA 0.02 0.13 0.93 -0.75 4.39 4.72 3jxvA1 THR 268 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 3jxvA1 THR 268 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 3jxvA1 GLU 269 H 0.01 0.14 0.15 -0.55 8.60 8.35 3jxvA1 GLU 269 HA 0.01 0.28 0.79 -0.75 4.29 4.61 3jxvA1 GLU 269 HB2 0.01 -0.07 0.17 -0.04 2.09 2.16 3jxvA1 GLU 269 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 3jxvA1 GLU 269 HG2 0.02 0.12 -0.03 -0.04 2.34 2.41 3jxvA1 GLU 269 HG3 0.02 -0.10 -0.13 -0.04 2.34 2.09 3jxvA1 ILE 270 H -0.01 0.83 0.28 -0.55 8.25 8.80 3jxvA1 ILE 270 HA -0.03 0.18 0.81 -0.75 4.18 4.39 3jxvA1 ILE 270 HB -0.05 0.01 -0.02 -0.04 1.89 1.79 3jxvA1 ILE 270 HG12 -0.02 0.03 -0.18 -0.04 1.49 1.28 3jxvA1 ILE 270 HG13 -0.01 0.01 -0.50 -0.04 1.21 0.66 3jxvA1 ILE 270 HG23 -0.08 -0.05 -0.27 -0.04 0.93 0.49 3jxvA1 ILE 270 HD13 -0.02 0.00 -0.22 -0.04 0.88 0.61 3jxvA1 GLY 271 H -0.06 0.18 0.09 -0.55 8.43 8.09 3jxvA1 GLY 271 HA2 -0.11 0.04 0.34 -0.51 4.01 3.77 3jxvA1 GLY 271 HA3 -0.17 0.07 0.51 -0.51 4.01 3.92 3jxvA1 ASP 272 H -0.06 0.13 0.14 -0.55 8.40 8.07 3jxvA1 ASP 272 HA -0.01 0.13 0.41 -0.75 4.63 4.40 3jxvA1 ASP 272 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.80 3jxvA1 ASP 272 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 3jxvA1 ASP 273 H 0.02 -0.01 -0.12 -0.55 8.40 7.74 3jxvA1 ASP 273 HA 0.05 0.08 0.35 -0.75 4.63 4.36 3jxvA1 ASP 273 HB2 0.06 -0.08 -0.01 -0.04 2.71 2.64 3jxvA1 ASP 273 HB3 0.15 -0.06 -0.21 -0.04 2.70 2.54 3jxvA1 LYS 274 H -0.00 0.40 -0.65 -0.55 8.42 7.62 3jxvA1 LYS 274 HA 0.00 0.10 -0.03 -0.75 4.32 3.63 3jxvA1 LYS 274 HB2 0.02 0.13 0.16 -0.04 1.87 2.14 3jxvA1 LYS 274 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 3jxvA1 LYS 274 HG2 0.01 -0.00 -0.60 -0.04 1.46 0.82 3jxvA1 LYS 274 HG3 0.01 -0.03 -0.16 -0.04 1.46 1.24 3jxvA1 LYS 274 HD2 0.00 -0.00 -0.12 -0.04 1.69 1.54 3jxvA1 LYS 274 HD3 0.00 0.05 -0.09 -0.04 1.68 1.59 3jxvA1 LYS 274 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3jxvA1 LYS 274 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 3jxvA1 LYS 275 H 0.07 -0.07 -0.31 -0.55 8.42 7.56 3jxvA1 LYS 275 HA 0.06 0.17 0.28 -0.75 4.32 4.07 3jxvA1 LYS 275 HB2 0.30 -0.11 -0.02 -0.04 1.87 2.00 3jxvA1 LYS 275 HB3 0.15 -0.03 0.01 -0.04 1.79 1.87 3jxvA1 LYS 275 HG2 0.06 0.08 -0.08 -0.04 1.46 1.48 3jxvA1 LYS 275 HG3 0.10 0.07 -0.14 -0.04 1.46 1.45 3jxvA1 LYS 275 HD2 0.12 -0.07 -0.04 -0.04 1.69 1.65 3jxvA1 LYS 275 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 3jxvA1 LYS 275 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3jxvA1 LYS 275 HE3 0.03 0.07 -0.02 -0.04 2.99 3.03 3jxvA1 ILE 276 H 0.00 0.21 -0.05 -0.55 8.25 7.86 3jxvA1 ILE 276 HA 0.04 0.29 0.87 -0.75 4.18 4.62 3jxvA1 ILE 276 HB -0.07 -0.03 0.07 -0.04 1.89 1.82 3jxvA1 ILE 276 HG12 0.00 0.01 -0.01 -0.04 1.49 1.46 3jxvA1 ILE 276 HG13 -0.05 -0.12 -0.08 -0.04 1.21 0.93 3jxvA1 ILE 276 HG23 -0.03 0.02 -0.17 -0.04 0.93 0.70 3jxvA1 ILE 276 HD13 -0.38 -0.02 -0.11 -0.04 0.88 0.33 3jxvA1 LEU 277 H 0.03 0.46 0.31 -0.55 8.37 8.63 3jxvA1 LEU 277 HA 0.02 0.28 0.94 -0.75 4.35 4.84 3jxvA1 LEU 277 HB2 0.04 -0.14 0.20 -0.04 1.64 1.70 3jxvA1 LEU 277 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 3jxvA1 LEU 277 HG 0.04 0.08 -0.06 -0.04 1.64 1.66 3jxvA1 LEU 277 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3jxvA1 LEU 277 HD23 0.03 0.02 -0.25 -0.04 0.89 0.65 3jxvA1 LYS 278 H 0.02 0.77 0.29 -0.55 8.42 8.95 3jxvA1 LYS 278 HA 0.03 0.22 0.98 -0.75 4.32 4.79 3jxvA1 LYS 278 HB2 0.01 -0.04 -0.08 -0.04 1.87 1.71 3jxvA1 LYS 278 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 3jxvA1 LYS 278 HG2 0.02 -0.02 -0.38 -0.04 1.46 1.05 3jxvA1 LYS 278 HG3 0.02 -0.04 -0.18 -0.04 1.46 1.23 3jxvA1 LYS 278 HD2 0.01 0.04 -0.15 -0.04 1.69 1.54 3jxvA1 LYS 278 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.54 3jxvA1 LYS 278 HE2 0.01 -0.08 -0.17 -0.04 2.99 2.71 3jxvA1 LYS 278 HE3 -0.00 0.17 -0.32 -0.04 2.99 2.80 3jxvA1 LYS 279 H 0.03 0.75 0.28 -0.55 8.42 8.93 3jxvA1 LYS 279 HA 0.04 0.25 0.91 -0.75 4.32 4.76 3jxvA1 LYS 279 HB2 0.04 -0.01 -0.03 -0.04 1.87 1.82 3jxvA1 LYS 279 HB3 0.03 -0.04 0.20 -0.04 1.79 1.94 3jxvA1 LYS 279 HG2 0.02 -0.01 -0.32 -0.04 1.46 1.11 3jxvA1 LYS 279 HG3 0.04 0.06 -0.21 -0.04 1.46 1.30 3jxvA1 LYS 279 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.58 3jxvA1 LYS 279 HD3 0.04 0.01 -0.10 -0.04 1.68 1.58 3jxvA1 LYS 279 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 3jxvA1 LYS 279 HE3 0.02 -0.00 -0.10 -0.04 2.99 2.87 3jxvA1 VAL 280 H 0.03 0.65 0.30 -0.55 8.24 8.68 3jxvA1 VAL 280 HA 0.01 0.07 0.62 -0.75 4.13 4.07 3jxvA1 VAL 280 HB 0.01 -0.07 0.22 -0.04 2.12 2.23 3jxvA1 VAL 280 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 3jxvA1 VAL 280 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 3jxvA1 LEU 281 H 0.00 0.57 0.48 -0.55 8.37 8.88 3jxvA1 LEU 281 HA -0.02 0.13 0.91 -0.75 4.35 4.62 3jxvA1 LEU 281 HB2 -0.00 0.02 -0.05 -0.04 1.64 1.57 3jxvA1 LEU 281 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 3jxvA1 LEU 281 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 3jxvA1 LEU 281 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 3jxvA1 LEU 281 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 3jxvA1 LYS 282 H -0.01 0.50 0.27 -0.55 8.42 8.63 3jxvA1 LYS 282 HA -0.03 0.12 0.81 -0.75 4.32 4.47 3jxvA1 LYS 282 HB2 -0.02 0.02 -0.06 -0.04 1.87 1.77 3jxvA1 LYS 282 HB3 -0.01 -0.10 0.16 -0.04 1.79 1.80 3jxvA1 LYS 282 HG2 -0.01 0.27 -0.17 -0.04 1.46 1.51 3jxvA1 LYS 282 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.45 3jxvA1 LYS 282 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 3jxvA1 LYS 282 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 3jxvA1 LYS 282 HE2 -0.01 0.17 -0.00 -0.04 2.99 3.10 3jxvA1 LYS 282 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.92 3jxvA1 GLU 283 H -0.03 0.07 0.10 -0.55 8.60 8.20 3jxvA1 GLU 283 HA -0.01 -0.00 0.57 -0.75 4.29 4.10 3jxvA1 GLU 283 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.09 3jxvA1 GLU 283 HB3 -0.00 0.17 0.06 -0.04 1.99 2.17 3jxvA1 GLU 283 HG2 -0.03 -0.07 0.00 -0.04 2.34 2.21 3jxvA1 GLU 283 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 3jxvA1 GLU 285 H -0.01 0.59 0.20 -0.55 8.60 8.84 3jxvA1 GLU 285 HA -0.06 0.11 0.85 -0.75 4.29 4.43 3jxvA1 GLU 285 HB2 -0.08 -0.10 0.06 -0.04 2.09 1.94 3jxvA1 GLU 285 HB3 -0.04 0.03 -0.15 -0.04 1.99 1.79 3jxvA1 GLU 285 HG2 -0.04 0.21 0.03 -0.04 2.34 2.50 3jxvA1 GLU 285 HG3 -0.09 -0.02 -0.33 -0.04 2.34 1.86 3jxvA1 GLY 286 H -0.27 0.06 0.16 -0.55 8.43 7.83 3jxvA1 GLY 286 HA2 -0.19 -0.01 0.02 -0.51 4.01 3.32 3jxvA1 GLY 286 HA3 -0.80 0.01 0.30 -0.51 4.01 3.00 3jxvA1 TYR 287 H 0.07 0.05 -0.11 -0.55 8.29 7.75 3jxvA1 TYR 287 HA 0.03 -0.03 0.37 -0.75 4.56 4.18 3jxvA1 TYR 287 HB2 0.02 0.02 -0.17 -0.04 3.06 2.90 3jxvA1 TYR 287 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 3jxvA1 TYR 287 HD2 0.02 0.03 -0.07 -0.04 7.15 7.08 3jxvA1 TYR 287 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 3jxvA1 GLU 288 H 0.14 0.02 0.06 -0.55 8.60 8.26 3jxvA1 GLU 288 HA 0.12 -0.06 0.49 -0.75 4.29 4.08 3jxvA1 GLU 288 HB2 0.11 0.30 0.77 -0.04 2.09 3.22 3jxvA1 GLU 288 HB3 0.17 -0.01 0.08 -0.04 1.99 2.19 3jxvA1 GLU 288 HG2 0.32 -0.01 -0.07 -0.04 2.34 2.54 3jxvA1 GLU 288 HG3 0.14 -0.07 0.13 -0.04 2.34 2.49 3jxvA1 ARG 289 H 0.07 0.28 0.19 -0.55 8.46 8.45 3jxvA1 ARG 289 HA -0.39 0.29 0.74 -0.75 4.34 4.23 3jxvA1 ARG 289 HB2 -0.07 -0.15 -0.04 -0.04 1.90 1.59 3jxvA1 ARG 289 HB3 -0.17 0.32 -0.06 -0.04 1.80 1.85 3jxvA1 ARG 289 HG2 -0.08 0.27 -0.59 -0.04 1.67 1.23 3jxvA1 ARG 289 HG3 0.00 -0.25 -0.76 -0.04 1.67 0.62 3jxvA1 ARG 289 HD2 -0.02 -0.07 -0.11 -0.04 3.22 2.98 3jxvA1 ARG 289 HD3 -0.04 0.05 -0.27 -0.04 3.22 2.92 3jxvA1 PRO 290 HA -0.37 -0.10 0.41 -0.51 4.44 3.87 3jxvA1 PRO 290 HB2 -0.28 -0.01 -0.16 -0.04 2.28 1.78 3jxvA1 PRO 290 HB3 -0.32 -0.07 -0.07 -0.04 2.02 1.51 3jxvA1 PRO 290 HG2 -0.44 0.09 -0.06 -0.04 2.03 1.58 3jxvA1 PRO 290 HG3 -1.20 -0.06 -0.05 -0.04 2.03 0.67 3jxvA1 PRO 290 HD2 -0.41 0.26 0.24 -0.04 3.68 3.73 3jxvA1 PRO 290 HD3 -0.99 0.23 0.24 -0.04 3.65 3.08 3jxvA1 ASN 291 H -0.05 -0.01 0.20 -0.55 8.53 8.12 3jxvA1 ASN 291 HA -0.06 0.24 0.83 -0.75 4.76 5.02 3jxvA1 ASN 291 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.95 3jxvA1 ASN 291 HB3 -0.01 0.09 0.07 -0.04 2.79 2.90 3jxvA1 ASN 291 HD21 0.02 0.27 -0.03 -0.04 7.03 7.24 3jxvA1 ASN 291 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 3jxvA1 GLU 292 H -0.02 0.15 0.13 -0.55 8.60 8.31 3jxvA1 GLU 292 HA -0.02 -0.00 0.41 -0.75 4.29 3.93 3jxvA1 GLU 292 HB2 -0.01 0.01 0.15 -0.04 2.09 2.21 3jxvA1 GLU 292 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 3jxvA1 GLU 292 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 3jxvA1 GLU 292 HG3 -0.02 0.01 0.08 -0.04 2.34 2.36 3jxvA1 GLY 293 H -0.01 0.27 0.09 -0.55 8.43 8.23 3jxvA1 GLY 293 HA2 -0.01 0.10 0.34 -0.51 4.01 3.94 3jxvA1 GLY 293 HA3 -0.01 0.06 0.66 -0.51 4.01 4.21 3jxvA1 ALA 294 H -0.05 0.44 -0.09 -0.55 8.40 8.15 3jxvA1 ALA 294 HA -0.01 0.15 0.55 -0.75 4.34 4.27 3jxvA1 ALA 294 HB3 -0.03 -0.06 0.04 -0.04 1.41 1.32 3jxvA1 VAL 295 H -0.02 0.47 0.32 -0.55 8.24 8.45 3jxvA1 VAL 295 HA -0.15 0.25 1.09 -0.75 4.13 4.56 3jxvA1 VAL 295 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 3jxvA1 VAL 295 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.56 3jxvA1 VAL 295 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 3jxvA1 VAL 296 H -0.38 0.64 0.35 -0.55 8.24 8.30 3jxvA1 VAL 296 HA -0.06 0.20 0.92 -0.75 4.13 4.44 3jxvA1 VAL 296 HB -0.82 0.00 0.02 -0.04 2.12 1.28 3jxvA1 VAL 296 HG13 -0.28 -0.00 -0.31 -0.04 0.97 0.34 3jxvA1 VAL 296 HG23 -0.25 -0.01 -0.24 -0.04 0.95 0.41 3jxvA1 THR 297 H -0.03 0.70 0.40 -0.55 8.28 8.79 3jxvA1 THR 297 HA -0.11 0.34 1.18 -0.75 4.39 5.05 3jxvA1 THR 297 HB -0.04 0.08 0.08 -0.04 4.32 4.40 3jxvA1 THR 297 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 3jxvA1 VAL 298 H 0.06 0.58 0.36 -0.55 8.24 8.68 3jxvA1 VAL 298 HA 0.07 0.24 1.17 -0.75 4.13 4.85 3jxvA1 VAL 298 HB 0.19 0.06 -0.07 -0.04 2.12 2.26 3jxvA1 VAL 298 HG13 0.10 -0.04 -0.32 -0.04 0.97 0.67 3jxvA1 VAL 298 HG23 0.43 -0.02 -0.25 -0.04 0.95 1.07 3jxvA1 LYS 299 H 0.03 0.49 0.41 -0.55 8.42 8.80 3jxvA1 LYS 299 HA 0.05 0.27 0.94 -0.75 4.32 4.83 3jxvA1 LYS 299 HB2 -0.20 -0.09 0.04 -0.04 1.87 1.58 3jxvA1 LYS 299 HB3 -0.54 -0.05 -0.09 -0.04 1.79 1.07 3jxvA1 LYS 299 HG2 -0.04 0.30 -0.09 -0.04 1.46 1.59 3jxvA1 LYS 299 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 3jxvA1 LYS 299 HD2 -0.14 -0.02 -0.02 -0.04 1.69 1.47 3jxvA1 LYS 299 HD3 -0.21 -0.13 0.03 -0.04 1.68 1.32 3jxvA1 LYS 299 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 3jxvA1 LYS 299 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 3jxvA1 ILE 300 H 0.08 0.59 0.29 -0.55 8.25 8.66 3jxvA1 ILE 300 HA 0.01 0.44 1.24 -0.75 4.18 5.12 3jxvA1 ILE 300 HB -0.22 0.00 -0.07 -0.04 1.89 1.56 3jxvA1 ILE 300 HG12 0.07 0.07 -0.08 -0.04 1.49 1.51 3jxvA1 ILE 300 HG13 -0.11 -0.16 0.03 -0.04 1.21 0.93 3jxvA1 ILE 300 HG23 0.22 -0.01 -0.30 -0.04 0.93 0.80 3jxvA1 ILE 300 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 3jxvA1 THR 301 H -0.05 0.58 0.36 -0.55 8.28 8.62 3jxvA1 THR 301 HA -0.24 0.27 0.48 -0.75 4.39 4.16 3jxvA1 THR 301 HB -0.12 0.03 0.36 -0.04 4.32 4.55 3jxvA1 THR 301 HG23 0.20 0.00 -0.09 -0.04 1.22 1.29 3jxvA1 GLY 302 H -0.58 0.55 0.36 -0.55 8.43 8.21 3jxvA1 GLY 302 HA2 -0.47 0.29 0.95 -0.51 4.01 4.27 3jxvA1 GLY 302 HA3 -1.19 -0.06 0.33 -0.51 4.01 2.58 3jxvA1 LYS 303 H 0.02 0.85 0.47 -0.55 8.42 9.21 3jxvA1 LYS 303 HA -0.02 0.20 0.92 -0.75 4.32 4.67 3jxvA1 LYS 303 HB2 0.06 -0.04 0.00 -0.04 1.87 1.85 3jxvA1 LYS 303 HB3 0.05 0.19 -0.19 -0.04 1.79 1.81 3jxvA1 LYS 303 HG2 -0.09 -0.05 -0.25 -0.04 1.46 1.03 3jxvA1 LYS 303 HG3 -0.06 -0.05 -0.27 -0.04 1.46 1.04 3jxvA1 LYS 303 HD2 -0.00 -0.07 -0.09 -0.04 1.69 1.48 3jxvA1 LYS 303 HD3 0.02 0.11 -0.10 -0.04 1.68 1.66 3jxvA1 LYS 303 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.79 3jxvA1 LYS 303 HE3 -0.03 -0.09 -0.04 -0.04 2.99 2.80 3jxvA1 LEU 304 H 0.27 0.50 0.18 -0.55 8.37 8.78 3jxvA1 LEU 304 HA 0.19 0.14 0.78 -0.75 4.35 4.71 3jxvA1 LEU 304 HB2 0.10 -0.15 0.07 -0.04 1.64 1.62 3jxvA1 LEU 304 HB3 0.08 -0.05 0.18 -0.04 1.64 1.81 3jxvA1 LEU 304 HG 0.21 0.09 0.03 -0.04 1.64 1.93 3jxvA1 LEU 304 HD13 0.01 0.02 0.03 -0.04 0.93 0.96 3jxvA1 LEU 304 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 3jxvA1 GLN 305 H 0.08 0.15 0.17 -0.55 8.47 8.33 3jxvA1 GLN 305 HA 0.07 0.14 0.48 -0.75 4.36 4.29 3jxvA1 GLN 305 HB2 0.05 -0.05 0.10 -0.04 2.15 2.21 3jxvA1 GLN 305 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 3jxvA1 GLN 305 HG2 0.07 0.02 -0.07 -0.04 2.40 2.38 3jxvA1 GLN 305 HG3 0.08 0.10 0.00 -0.04 2.39 2.53 3jxvA1 GLN 305 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 3jxvA1 GLN 305 HE22 0.06 0.02 -0.08 -0.04 7.69 7.64 3jxvA1 ASP 306 H 0.05 -0.10 -0.29 -0.55 8.40 7.52 3jxvA1 ASP 306 HA 0.03 0.15 0.62 -0.75 4.63 4.68 3jxvA1 ASP 306 HB2 0.03 -0.00 0.15 -0.04 2.71 2.85 3jxvA1 ASP 306 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 3jxvA1 GLY 307 H 0.03 0.09 0.02 -0.55 8.43 8.02 3jxvA1 GLY 307 HA2 0.04 0.58 0.82 -0.51 4.01 4.94 3jxvA1 GLY 307 HA3 0.02 -0.07 0.34 -0.51 4.01 3.79 3jxvA1 THR 308 H 0.06 -0.02 -0.50 -0.55 8.28 7.27 3jxvA1 THR 308 HA 0.03 0.12 0.35 -0.75 4.39 4.14 3jxvA1 THR 308 HB 0.03 0.03 -0.01 -0.04 4.32 4.34 3jxvA1 THR 308 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.19 3jxvA1 VAL 309 H 0.00 0.12 0.21 -0.55 8.24 8.03 3jxvA1 VAL 309 HA -0.12 0.19 0.61 -0.75 4.13 4.05 3jxvA1 VAL 309 HB -0.06 -0.04 0.18 -0.04 2.12 2.16 3jxvA1 VAL 309 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.68 3jxvA1 VAL 309 HG23 -0.05 0.02 0.07 -0.04 0.95 0.95 3jxvA1 PHE 310 H -0.56 0.65 0.43 -0.55 8.34 8.31 3jxvA1 PHE 310 HA -0.05 0.13 1.09 -0.75 4.62 5.03 3jxvA1 PHE 310 HB2 -0.08 0.03 0.14 -0.04 3.15 3.20 3jxvA1 PHE 310 HB3 -0.04 0.04 -0.11 -0.04 3.06 2.90 3jxvA1 PHE 310 HD2 -0.05 -0.00 -0.20 -0.04 7.28 6.99 3jxvA1 PHE 310 HE2 0.16 0.06 -0.27 -0.04 7.38 7.29 3jxvA1 PHE 310 HZ 0.55 -0.02 -0.12 -0.04 7.32 7.70 3jxvA1 LEU 311 H -0.57 0.37 0.32 -0.55 8.37 7.94 3jxvA1 LEU 311 HA -0.14 0.17 0.91 -0.75 4.35 4.53 3jxvA1 LEU 311 HB2 -0.03 0.09 -0.16 -0.04 1.64 1.50 3jxvA1 LEU 311 HB3 -0.66 -0.11 0.05 -0.04 1.64 0.89 3jxvA1 LEU 311 HG -0.32 -0.04 -0.35 -0.04 1.64 0.89 3jxvA1 LEU 311 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 3jxvA1 LEU 311 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 3jxvA1 LYS 312 H -0.17 0.32 0.18 -0.55 8.42 8.20 3jxvA1 LYS 312 HA -0.20 0.31 0.90 -0.75 4.32 4.57 3jxvA1 LYS 312 HB2 -0.27 0.03 -0.07 -0.04 1.87 1.51 3jxvA1 LYS 312 HB3 -0.22 -0.01 0.11 -0.04 1.79 1.62 3jxvA1 LYS 312 HG2 -0.54 -0.06 -0.17 -0.04 1.46 0.66 3jxvA1 LYS 312 HG3 -1.13 0.06 0.09 -0.04 1.46 0.43 3jxvA1 LYS 312 HD2 -0.37 0.02 -0.02 -0.04 1.69 1.28 3jxvA1 LYS 312 HD3 -0.24 0.00 -0.03 -0.04 1.68 1.37 3jxvA1 LYS 312 HE2 -0.31 -0.05 -0.10 -0.04 2.99 2.49 3jxvA1 LYS 312 HE3 -0.36 -0.02 -0.05 -0.04 2.99 2.52 3jxvA1 LYS 313 H 0.04 0.71 0.34 -0.55 8.42 8.96 3jxvA1 LYS 313 HA -0.05 0.15 0.89 -0.75 4.32 4.55 3jxvA1 LYS 313 HB2 -0.27 -0.04 -0.24 -0.04 1.87 1.28 3jxvA1 LYS 313 HB3 -0.29 -0.02 0.00 -0.04 1.79 1.44 3jxvA1 LYS 313 HG2 -0.66 0.03 -0.09 -0.04 1.46 0.71 3jxvA1 LYS 313 HG3 -0.24 0.02 0.12 -0.04 1.46 1.32 3jxvA1 LYS 313 HD2 -0.49 -0.06 -0.09 -0.04 1.69 1.02 3jxvA1 LYS 313 HD3 -1.58 0.01 -0.06 -0.04 1.68 0.00 3jxvA1 LYS 313 HE2 -0.21 0.02 0.03 -0.04 2.99 2.79 3jxvA1 LYS 313 HE3 -0.23 -0.01 -0.01 -0.04 2.99 2.70 3jxvA1 GLY 314 H 0.08 0.25 0.15 -0.55 8.43 8.36 3jxvA1 GLY 314 HA2 0.17 0.17 0.45 -0.51 4.01 4.29 3jxvA1 GLY 314 HA3 0.22 0.21 0.60 -0.51 4.01 4.53 3jxvA1 HIS 315 H 0.35 -0.04 -0.43 -0.55 8.41 7.75 3jxvA1 HIS 315 HA 0.01 0.14 0.59 -0.75 4.63 4.62 3jxvA1 HIS 315 HB2 -0.01 -0.02 -0.03 -0.04 3.26 3.15 3jxvA1 HIS 315 HB3 -0.01 -0.09 0.08 -0.04 3.20 3.14 3jxvA1 HIS 315 HD2 -0.03 -0.05 -0.27 -0.04 6.97 6.58 3jxvA1 HIS 315 HE1 -0.05 0.01 -0.10 -0.04 7.75 7.57 3jxvA1 ASP 316 H 0.07 0.12 0.12 -0.55 8.40 8.17 3jxvA1 ASP 316 HA 0.04 0.17 0.30 -0.75 4.63 4.38 3jxvA1 ASP 316 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 3jxvA1 ASP 316 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 3jxvA1 GLU 317 H 0.07 -0.02 -0.30 -0.55 8.60 7.80 3jxvA1 GLU 317 HA 0.02 0.21 0.75 -0.75 4.29 4.51 3jxvA1 GLU 317 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 3jxvA1 GLU 317 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3jxvA1 GLU 317 HG2 0.00 0.05 -0.37 -0.04 2.34 1.98 3jxvA1 GLU 317 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 3jxvA1 GLN 318 H 0.06 0.55 -0.56 -0.55 8.47 7.97 3jxvA1 GLN 318 HA 0.02 0.12 0.78 -0.75 4.36 4.52 3jxvA1 GLN 318 HB2 0.08 0.06 -0.07 -0.04 2.15 2.18 3jxvA1 GLN 318 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 3jxvA1 GLN 318 HG2 -0.01 0.08 -0.05 -0.04 2.40 2.37 3jxvA1 GLN 318 HG3 0.00 -0.12 -0.34 -0.04 2.39 1.90 3jxvA1 GLN 318 HE21 -0.11 0.50 -0.04 -0.04 6.97 7.28 3jxvA1 GLN 318 HE22 -0.06 -0.00 0.01 -0.04 7.69 7.60 3jxvA1 GLU 319 H 0.03 0.04 0.12 -0.55 8.60 8.24 3jxvA1 GLU 319 HA 0.04 0.12 0.61 -0.75 4.29 4.31 3jxvA1 GLU 319 HB2 0.05 0.08 0.13 -0.04 2.09 2.31 3jxvA1 GLU 319 HB3 0.04 -0.04 0.14 -0.04 1.99 2.08 3jxvA1 GLU 319 HG2 0.04 -0.11 0.12 -0.04 2.34 2.34 3jxvA1 GLU 319 HG3 0.08 0.11 -0.11 -0.04 2.34 2.38 3jxvA1 PRO 320 HA 0.10 0.15 0.39 -0.51 4.44 4.56 3jxvA1 PRO 320 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.22 3jxvA1 PRO 320 HB3 0.05 0.05 0.08 -0.04 2.02 2.15 3jxvA1 PRO 320 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 3jxvA1 PRO 320 HG3 0.03 0.06 0.08 -0.04 2.03 2.17 3jxvA1 PRO 320 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 3jxvA1 PRO 320 HD3 0.04 0.16 0.26 -0.04 3.65 4.07 3jxvA1 PHE 321 H 0.19 0.26 0.28 -0.55 8.34 8.51 3jxvA1 PHE 321 HA 0.07 0.19 0.96 -0.75 4.62 5.09 3jxvA1 PHE 321 HB2 0.07 -0.07 -0.04 -0.04 3.15 3.07 3jxvA1 PHE 321 HB3 0.09 0.22 0.18 -0.04 3.06 3.51 3jxvA1 PHE 321 HD2 0.11 0.05 -0.07 -0.04 7.28 7.33 3jxvA1 PHE 321 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 3jxvA1 PHE 321 HZ -0.15 -0.00 -0.15 -0.04 7.32 6.98 3jxvA1 GLU 322 H -0.12 0.34 0.22 -0.55 8.60 8.50 3jxvA1 GLU 322 HA -0.23 0.40 1.12 -0.75 4.29 4.83 3jxvA1 GLU 322 HB2 -0.05 -0.03 -0.24 -0.04 2.09 1.73 3jxvA1 GLU 322 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 3jxvA1 GLU 322 HG2 -0.07 -0.06 -0.23 -0.04 2.34 1.93 3jxvA1 GLU 322 HG3 -0.12 0.12 -0.17 -0.04 2.34 2.13 3jxvA1 PHE 323 H -0.43 0.54 0.34 -0.55 8.34 8.24 3jxvA1 PHE 323 HA -0.14 0.17 0.53 -0.75 4.62 4.43 3jxvA1 PHE 323 HB2 -0.05 -0.04 0.04 -0.04 3.15 3.07 3jxvA1 PHE 323 HB3 -0.25 0.10 -0.07 -0.04 3.06 2.80 3jxvA1 PHE 323 HD2 -0.38 0.05 -0.40 -0.04 7.28 6.51 3jxvA1 PHE 323 HE2 -0.01 -0.04 -0.23 -0.04 7.38 7.06 3jxvA1 PHE 323 HZ 0.01 0.06 -0.25 -0.04 7.32 7.10 3jxvA1 LYS 324 H 0.11 0.15 0.11 -0.55 8.42 8.23 3jxvA1 LYS 324 HA -0.12 0.40 1.15 -0.75 4.32 5.00 3jxvA1 LYS 324 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 3jxvA1 LYS 324 HB3 0.05 -0.08 0.06 -0.04 1.79 1.78 3jxvA1 LYS 324 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 3jxvA1 LYS 324 HG3 -0.03 0.24 -0.20 -0.04 1.46 1.43 3jxvA1 LYS 324 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 3jxvA1 LYS 324 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 3jxvA1 LYS 324 HE2 -0.00 -0.00 0.08 -0.04 2.99 3.02 3jxvA1 LYS 324 HE3 -0.01 0.04 0.00 -0.04 2.99 2.99 3jxvA1 THR 325 H -0.11 0.59 0.15 -0.55 8.28 8.37 3jxvA1 THR 325 HA 0.21 -0.01 0.28 -0.75 4.39 4.11 3jxvA1 THR 325 HB 0.01 0.00 0.05 -0.04 4.32 4.35 3jxvA1 THR 325 HG23 -0.21 0.05 -0.10 -0.04 1.22 0.92 3jxvA1 ASP 326 H 0.09 0.11 0.19 -0.55 8.40 8.24 3jxvA1 ASP 326 HA 0.03 0.01 0.35 -0.75 4.63 4.27 3jxvA1 ASP 326 HB2 0.01 -0.06 -0.19 -0.04 2.71 2.42 3jxvA1 ASP 326 HB3 0.01 0.18 0.06 -0.04 2.70 2.91 3jxvA1 GLU 327 H 0.08 -0.04 -0.07 -0.55 8.60 8.02 3jxvA1 GLU 327 HA 0.03 0.25 0.80 -0.75 4.29 4.61 3jxvA1 GLU 327 HB2 0.08 0.05 -0.07 -0.04 2.09 2.11 3jxvA1 GLU 327 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 3jxvA1 GLU 327 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3jxvA1 GLU 327 HG3 0.04 0.11 -0.37 -0.04 2.34 2.07 3jxvA1 GLU 328 H 0.05 -0.04 0.10 -0.55 8.60 8.15 3jxvA1 GLU 328 HA 0.01 0.05 0.33 -0.75 4.29 3.94 3jxvA1 GLU 328 HB2 0.02 -0.08 -0.77 -0.04 2.09 1.23 3jxvA1 GLU 328 HB3 0.03 0.19 0.31 -0.04 1.99 2.47 3jxvA1 GLU 328 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 3jxvA1 GLU 328 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 3jxvA1 ALA 329 H 0.08 -0.08 -0.30 -0.55 8.40 7.55 3jxvA1 ALA 329 HA 0.06 0.17 0.58 -0.75 4.34 4.39 3jxvA1 ALA 329 HB3 0.17 0.01 0.05 -0.04 1.41 1.60 3jxvA1 VAL 330 H -0.06 0.02 -0.25 -0.55 8.24 7.41 3jxvA1 VAL 330 HA -0.07 0.22 0.64 -0.75 4.13 4.17 3jxvA1 VAL 330 HB -0.21 -0.04 -0.01 -0.04 2.12 1.82 3jxvA1 VAL 330 HG13 -0.69 -0.00 -0.41 -0.04 0.97 -0.17 3jxvA1 VAL 330 HG23 -0.36 0.00 -0.25 -0.04 0.95 0.30 3jxvA1 ILE 331 H -0.09 0.13 0.04 -0.55 8.25 7.78 3jxvA1 ILE 331 HA -0.12 0.14 0.46 -0.75 4.18 3.91 3jxvA1 ILE 331 HB -0.27 0.17 0.16 -0.04 1.89 1.90 3jxvA1 ILE 331 HG12 -0.21 0.03 0.06 -0.04 1.49 1.33 3jxvA1 ILE 331 HG13 -0.32 -0.35 -0.02 -0.04 1.21 0.48 3jxvA1 ILE 331 HG23 -0.51 0.04 -0.05 -0.04 0.93 0.37 3jxvA1 ILE 331 HD13 -0.72 0.04 -0.03 -0.04 0.88 0.13 3jxvA1 GLU 332 H -0.05 0.24 0.14 -0.55 8.60 8.38 3jxvA1 GLU 332 HA -0.04 -0.01 0.44 -0.75 4.29 3.93 3jxvA1 GLU 332 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 3jxvA1 GLU 332 HB3 0.11 0.04 0.21 -0.04 1.99 2.31 3jxvA1 GLU 332 HG2 -0.22 -0.01 -0.18 -0.04 2.34 1.90 3jxvA1 GLU 332 HG3 -0.08 -0.08 0.07 -0.04 2.34 2.21 3jxvA1 GLY 333 H -0.07 0.76 -0.01 -0.55 8.43 8.57 3jxvA1 GLY 333 HA2 -0.12 -0.00 0.36 -0.51 4.01 3.74 3jxvA1 GLY 333 HA3 -0.10 0.09 0.20 -0.51 4.01 3.70 3jxvA1 LEU 334 H -0.21 0.16 -0.31 -0.55 8.37 7.46 3jxvA1 LEU 334 HA -0.04 0.10 0.47 -0.75 4.35 4.13 3jxvA1 LEU 334 HB2 -0.21 -0.00 -0.03 -0.04 1.64 1.35 3jxvA1 LEU 334 HB3 -0.12 0.04 -0.04 -0.04 1.64 1.48 3jxvA1 LEU 334 HG 0.11 -0.02 -0.38 -0.04 1.64 1.32 3jxvA1 LEU 334 HD13 0.25 0.01 -0.12 -0.04 0.93 1.02 3jxvA1 LEU 334 HD23 0.15 -0.00 -0.17 -0.04 0.89 0.82 3jxvA1 ASP 335 H -0.05 0.53 -0.22 -0.55 8.40 8.11 3jxvA1 ASP 335 HA 0.21 -0.00 0.21 -0.75 4.63 4.29 3jxvA1 ASP 335 HB2 -0.00 0.14 -0.01 -0.04 2.71 2.79 3jxvA1 ASP 335 HB3 -0.00 0.09 0.11 -0.04 2.70 2.85 3jxvA1 ARG 336 H -0.05 0.54 -0.16 -0.55 8.46 8.24 3jxvA1 ARG 336 HA -0.04 0.04 0.46 -0.75 4.34 4.05 3jxvA1 ARG 336 HB2 -0.11 0.07 -0.00 -0.04 1.90 1.81 3jxvA1 ARG 336 HB3 -0.09 -0.04 -0.07 -0.04 1.80 1.56 3jxvA1 ARG 336 HG2 -0.08 -0.03 -0.02 -0.04 1.67 1.50 3jxvA1 ARG 336 HG3 -0.11 0.15 0.05 -0.04 1.67 1.72 3jxvA1 ARG 336 HD2 -0.22 -0.01 -0.02 -0.04 3.22 2.92 3jxvA1 ARG 336 HD3 -0.26 -0.00 -0.08 -0.04 3.22 2.84 3jxvA1 ALA 337 H -0.03 0.51 -0.21 -0.55 8.40 8.12 3jxvA1 ALA 337 HA -0.02 0.05 0.44 -0.75 4.34 4.05 3jxvA1 ALA 337 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 3jxvA1 VAL 338 H 0.05 0.50 -0.35 -0.55 8.24 7.88 3jxvA1 VAL 338 HA -0.01 0.05 0.29 -0.75 4.13 3.71 3jxvA1 VAL 338 HB 0.15 0.12 0.02 -0.04 2.12 2.37 3jxvA1 VAL 338 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 3jxvA1 VAL 338 HG23 0.21 -0.02 -0.14 -0.04 0.95 0.96 3jxvA1 LEU 339 H -0.03 0.27 -0.28 -0.55 8.37 7.79 3jxvA1 LEU 339 HA -0.14 0.12 0.39 -0.75 4.35 3.97 3jxvA1 LEU 339 HB2 -0.05 0.06 -0.02 -0.04 1.64 1.59 3jxvA1 LEU 339 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.59 3jxvA1 LEU 339 HG -0.03 0.29 0.11 -0.04 1.64 1.97 3jxvA1 LEU 339 HD13 -0.03 -0.07 -0.06 -0.04 0.93 0.74 3jxvA1 LEU 339 HD23 -0.07 -0.08 -0.29 -0.04 0.89 0.42 3jxvA1 ASN 340 H -0.05 0.43 -0.87 -0.55 8.53 7.50 3jxvA1 ASN 340 HA -0.05 0.14 0.81 -0.75 4.76 4.91 3jxvA1 ASN 340 HB2 -0.02 0.11 0.05 -0.04 2.88 2.97 3jxvA1 ASN 340 HB3 -0.02 -0.09 0.12 -0.04 2.79 2.76 3jxvA1 ASN 340 HD21 -0.04 -0.17 -0.10 -0.04 7.03 6.68 3jxvA1 ASN 340 HD22 -0.04 0.61 0.01 -0.04 7.74 8.28 3jxvA1 MET 341 H -0.11 0.48 -0.24 -0.55 8.47 8.06 3jxvA1 MET 341 HA -0.02 0.10 0.85 -0.75 4.52 4.70 3jxvA1 MET 341 HB2 -0.06 0.05 0.05 -0.04 2.15 2.14 3jxvA1 MET 341 HB3 -0.02 0.03 -0.00 -0.04 2.03 2.00 3jxvA1 MET 341 HG2 0.00 -0.03 -0.16 -0.04 2.63 2.40 3jxvA1 MET 341 HG3 -0.01 0.25 -0.28 -0.04 2.56 2.48 3jxvA1 MET 341 HE3 0.03 -0.01 -0.17 -0.04 2.10 1.90 3jxvA1 LYS 342 H 0.00 0.09 0.13 -0.55 8.42 8.09 3jxvA1 LYS 342 HA 0.04 0.31 0.89 -0.75 4.32 4.81 3jxvA1 LYS 342 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 3jxvA1 LYS 342 HB3 0.04 0.18 -0.04 -0.04 1.79 1.92 3jxvA1 LYS 342 HG2 0.05 0.17 -0.15 -0.04 1.46 1.49 3jxvA1 LYS 342 HG3 0.03 -0.06 -0.16 -0.04 1.46 1.23 3jxvA1 LYS 342 HD2 0.02 0.11 -0.30 -0.04 1.69 1.48 3jxvA1 LYS 342 HD3 0.02 -0.16 -0.38 -0.04 1.68 1.11 3jxvA1 LYS 342 HE2 0.04 0.04 -0.07 -0.04 2.99 2.96 3jxvA1 LYS 342 HE3 0.07 -0.01 -0.07 -0.04 2.99 2.94 3jxvA1 LYS 343 H 0.28 0.30 0.14 -0.55 8.42 8.58 3jxvA1 LYS 343 HA 0.18 0.03 0.36 -0.75 4.32 4.14 3jxvA1 LYS 343 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 3jxvA1 LYS 343 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 3jxvA1 LYS 343 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 3jxvA1 LYS 343 HG3 0.01 0.18 0.00 -0.04 1.46 1.60 3jxvA1 LYS 343 HD2 -0.20 -0.07 0.06 -0.04 1.69 1.43 3jxvA1 LYS 343 HD3 -0.11 -0.02 -0.00 -0.04 1.68 1.51 3jxvA1 LYS 343 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 3jxvA1 LYS 343 HE3 -0.07 0.17 0.13 -0.04 2.99 3.18 3jxvA1 GLY 344 H 0.05 0.76 0.38 -0.55 8.43 9.07 3jxvA1 GLY 344 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 3jxvA1 GLY 344 HA3 0.00 0.02 0.55 -0.51 4.01 4.07 3jxvA1 GLU 345 H 0.03 0.56 -0.17 -0.55 8.60 8.47 3jxvA1 GLU 345 HA 0.00 0.25 0.19 -0.75 4.29 3.97 3jxvA1 GLU 345 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 3jxvA1 GLU 345 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 3jxvA1 GLU 345 HG2 0.01 -0.09 -0.29 -0.04 2.34 1.93 3jxvA1 GLU 345 HG3 0.01 0.14 0.10 -0.04 2.34 2.55 3jxvA1 VAL 346 H 0.00 0.56 0.39 -0.55 8.24 8.64 3jxvA1 VAL 346 HA 0.01 0.31 1.04 -0.75 4.13 4.73 3jxvA1 VAL 346 HB -0.01 -0.08 0.18 -0.04 2.12 2.17 3jxvA1 VAL 346 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 3jxvA1 VAL 346 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.88 3jxvA1 ALA 347 H 0.03 0.73 0.35 -0.55 8.40 8.96 3jxvA1 ALA 347 HA 0.02 0.10 1.12 -0.75 4.34 4.82 3jxvA1 ALA 347 HB3 0.03 -0.00 -0.13 -0.04 1.41 1.27 3jxvA1 LEU 348 H 0.03 0.75 0.35 -0.55 8.37 8.96 3jxvA1 LEU 348 HA 0.06 0.22 1.03 -0.75 4.35 4.91 3jxvA1 LEU 348 HB2 0.03 0.05 0.18 -0.04 1.64 1.85 3jxvA1 LEU 348 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 3jxvA1 LEU 348 HG 0.03 -0.02 -0.08 -0.04 1.64 1.53 3jxvA1 LEU 348 HD13 0.02 0.00 -0.08 -0.04 0.93 0.84 3jxvA1 LEU 348 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 3jxvA1 VAL 349 H 0.10 0.86 0.28 -0.55 8.24 8.93 3jxvA1 VAL 349 HA 0.04 0.36 1.05 -0.75 4.13 4.82 3jxvA1 VAL 349 HB 0.06 -0.13 0.09 -0.04 2.12 2.10 3jxvA1 VAL 349 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3jxvA1 VAL 349 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 3jxvA1 THR 350 H 0.04 0.64 0.38 -0.55 8.28 8.79 3jxvA1 THR 350 HA 0.07 0.22 1.12 -0.75 4.39 5.05 3jxvA1 THR 350 HB 0.05 -0.05 0.19 -0.04 4.32 4.47 3jxvA1 THR 350 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 3jxvA1 ILE 351 H 0.06 0.67 0.28 -0.55 8.25 8.71 3jxvA1 ILE 351 HA 0.05 0.21 0.90 -0.75 4.18 4.59 3jxvA1 ILE 351 HB -0.04 -0.03 0.04 -0.04 1.89 1.82 3jxvA1 ILE 351 HG12 -0.07 0.00 -0.30 -0.04 1.49 1.09 3jxvA1 ILE 351 HG13 -0.04 0.02 -0.65 -0.04 1.21 0.51 3jxvA1 ILE 351 HG23 -0.01 0.04 -0.25 -0.04 0.93 0.67 3jxvA1 ILE 351 HD13 -0.38 -0.03 -0.23 -0.04 0.88 0.20 3jxvA1 PRO 352 HA 0.01 0.14 0.64 -0.51 4.44 4.72 3jxvA1 PRO 352 HB2 -0.06 -0.08 -0.00 -0.04 2.28 2.09 3jxvA1 PRO 352 HB3 0.01 0.12 0.09 -0.04 2.02 2.20 3jxvA1 PRO 352 HG2 0.02 -0.13 -0.07 -0.04 2.03 1.82 3jxvA1 PRO 352 HG3 0.09 0.14 -0.00 -0.04 2.03 2.22 3jxvA1 PRO 352 HD2 0.24 -0.04 0.08 -0.04 3.68 3.92 3jxvA1 PRO 352 HD3 0.11 0.47 0.10 -0.04 3.65 4.29 3jxvA1 PRO 353 HA -0.02 0.09 0.29 -0.51 4.44 4.29 3jxvA1 PRO 353 HB2 -0.05 -0.02 -0.06 -0.04 2.28 2.11 3jxvA1 PRO 353 HB3 -0.01 0.04 -0.12 -0.04 2.02 1.89 3jxvA1 PRO 353 HG2 -0.05 0.00 -0.00 -0.04 2.03 1.94 3jxvA1 PRO 353 HG3 -0.02 0.29 -0.22 -0.04 2.03 2.04 3jxvA1 PRO 353 HD2 -0.03 0.10 0.12 -0.04 3.68 3.83 3jxvA1 PRO 353 HD3 -0.00 0.18 -0.24 -0.04 3.65 3.54 3jxvA1 GLU 354 H -0.20 0.18 -0.28 -0.55 8.60 7.75 3jxvA1 GLU 354 HA -0.16 0.05 0.08 -0.75 4.29 3.51 3jxvA1 GLU 354 HB2 -0.36 0.03 0.05 -0.04 2.09 1.78 3jxvA1 GLU 354 HB3 -0.24 0.02 0.04 -0.04 1.99 1.76 3jxvA1 GLU 354 HG2 -1.27 0.02 -0.26 -0.04 2.34 0.80 3jxvA1 GLU 354 HG3 -0.86 0.02 -0.10 -0.04 2.34 1.36 3jxvA1 TYR 355 H -0.17 0.40 -0.51 -0.55 8.29 7.47 3jxvA1 TYR 355 HA -0.07 0.20 0.92 -0.75 4.56 4.85 3jxvA1 TYR 355 HB2 -0.07 0.14 -0.03 -0.04 3.06 3.06 3jxvA1 TYR 355 HB3 -0.08 -0.17 0.09 -0.04 2.98 2.78 3jxvA1 TYR 355 HD2 -0.04 0.08 -0.06 -0.04 7.15 7.09 3jxvA1 TYR 355 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 3jxvA1 ALA 356 H -0.09 0.50 -0.34 -0.55 8.40 7.93 3jxvA1 ALA 356 HA -0.34 -0.02 0.72 -0.75 4.34 3.95 3jxvA1 ALA 356 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.20 3jxvA1 TYR 357 H -0.03 0.17 0.18 -0.55 8.29 8.06 3jxvA1 TYR 357 HA -0.01 0.14 0.49 -0.75 4.56 4.42 3jxvA1 TYR 357 HB2 -0.07 0.05 0.05 -0.04 3.06 3.05 3jxvA1 TYR 357 HB3 -0.05 0.11 0.06 -0.04 2.98 3.06 3jxvA1 TYR 357 HD2 -0.04 0.06 -0.03 -0.04 7.15 7.09 3jxvA1 TYR 357 HE2 0.20 0.01 -0.08 -0.04 6.85 6.93 3jxvA1 GLY 358 H -0.01 0.16 0.02 -0.55 8.43 8.06 3jxvA1 GLY 358 HA2 -0.04 -0.04 0.08 -0.51 4.01 3.50 3jxvA1 GLY 358 HA3 -0.01 0.06 0.32 -0.51 4.01 3.86 3jxvA1 SER 359 H -0.01 0.17 0.18 -0.55 8.46 8.26 3jxvA1 SER 359 HA -0.01 -0.02 0.38 -0.75 4.49 4.09 3jxvA1 SER 359 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 3jxvA1 SER 359 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.90 3jxvA1 THR 360 H 0.01 0.31 -0.16 -0.55 8.28 7.89 3jxvA1 THR 360 HA -0.01 0.16 1.10 -0.75 4.39 4.89 3jxvA1 THR 360 HB -0.00 -0.00 0.07 -0.04 4.32 4.34 3jxvA1 THR 360 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.17 3jxvA1 GLU 361 H -0.02 0.06 0.13 -0.55 8.60 8.22 3jxvA1 GLU 361 HA -0.07 0.30 0.33 -0.75 4.29 4.09 3jxvA1 GLU 361 HB2 -0.07 0.01 -0.07 -0.04 2.09 1.92 3jxvA1 GLU 361 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 3jxvA1 GLU 361 HG2 -0.03 -0.04 0.08 -0.04 2.34 2.31 3jxvA1 GLU 361 HG3 -0.04 -0.02 -0.18 -0.04 2.34 2.05 3jxvA1 SER 362 H -0.19 0.41 0.22 -0.55 8.46 8.35 3jxvA1 SER 362 HA -0.12 0.18 0.90 -0.75 4.49 4.70 3jxvA1 SER 362 HB2 -0.29 0.10 -0.02 -0.04 3.95 3.71 3jxvA1 SER 362 HB3 -0.65 -0.06 0.16 -0.04 3.93 3.35 3jxvA1 LYS 363 H -0.08 0.20 0.00 -0.55 8.42 7.99 3jxvA1 LYS 363 HA -0.07 0.00 0.45 -0.75 4.32 3.94 3jxvA1 LYS 363 HB2 -0.04 0.02 0.18 -0.04 1.87 1.99 3jxvA1 LYS 363 HB3 -0.04 0.04 0.02 -0.04 1.79 1.78 3jxvA1 LYS 363 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 3jxvA1 LYS 363 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 3jxvA1 LYS 363 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3jxvA1 LYS 363 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3jxvA1 LYS 363 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 3jxvA1 LYS 363 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 3jxvA1 GLN 364 H -0.07 0.37 0.03 -0.55 8.47 8.26 3jxvA1 GLN 364 HA -0.02 0.15 0.83 -0.75 4.36 4.57 3jxvA1 GLN 364 HB2 0.09 0.08 0.24 -0.04 2.15 2.53 3jxvA1 GLN 364 HB3 0.10 0.06 0.25 -0.04 2.02 2.39 3jxvA1 GLN 364 HG2 -0.12 -0.09 -0.75 -0.04 2.40 1.40 3jxvA1 GLN 364 HG3 -0.25 0.06 -0.10 -0.04 2.39 2.06 3jxvA1 GLN 364 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.83 3jxvA1 GLN 364 HE22 -0.60 -0.02 -0.11 -0.04 7.69 6.92 3jxvA1 ASP 365 H 0.05 0.56 0.32 -0.55 8.40 8.79 3jxvA1 ASP 365 HA -0.01 0.04 0.48 -0.75 4.63 4.39 3jxvA1 ASP 365 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 3jxvA1 ASP 365 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 3jxvA1 ALA 366 H 0.09 0.08 0.06 -0.55 8.40 8.09 3jxvA1 ALA 366 HA -0.00 0.18 0.30 -0.75 4.34 4.06 3jxvA1 ALA 366 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 3jxvA1 ILE 367 H -0.03 0.12 0.07 -0.55 8.25 7.86 3jxvA1 ILE 367 HA -0.10 0.15 0.64 -0.75 4.18 4.11 3jxvA1 ILE 367 HB -0.05 -0.02 -0.01 -0.04 1.89 1.76 3jxvA1 ILE 367 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.37 3jxvA1 ILE 367 HG13 -0.03 0.01 -0.01 -0.04 1.21 1.14 3jxvA1 ILE 367 HG23 -0.07 0.01 -0.26 -0.04 0.93 0.57 3jxvA1 ILE 367 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.72 3jxvA1 VAL 368 H -0.26 0.67 0.32 -0.55 8.24 8.41 3jxvA1 VAL 368 HA -0.25 0.12 0.74 -0.75 4.13 3.98 3jxvA1 VAL 368 HB -0.47 -0.12 0.24 -0.04 2.12 1.72 3jxvA1 VAL 368 HG13 -0.26 0.04 -0.10 -0.04 0.97 0.62 3jxvA1 VAL 368 HG23 -1.20 0.02 -0.02 -0.04 0.95 -0.29 3jxvA1 PRO 369 HA -0.05 0.02 0.32 -0.51 4.44 4.22 3jxvA1 PRO 369 HB2 -0.03 0.09 -0.04 -0.04 2.28 2.25 3jxvA1 PRO 369 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 3jxvA1 PRO 369 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 3jxvA1 PRO 369 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 3jxvA1 PRO 369 HD2 -0.07 0.01 0.17 -0.04 3.68 3.75 3jxvA1 PRO 369 HD3 -0.08 0.37 0.28 -0.04 3.65 4.18 3jxvA1 PRO 370 HA -0.02 0.17 0.19 -0.51 4.44 4.28 3jxvA1 PRO 370 HB2 -0.02 -0.01 -0.13 -0.04 2.28 2.09 3jxvA1 PRO 370 HB3 -0.01 0.25 -0.19 -0.04 2.02 2.03 3jxvA1 PRO 370 HG2 -0.02 0.02 0.05 -0.04 2.03 2.05 3jxvA1 PRO 370 HG3 -0.02 -0.08 0.03 -0.04 2.03 1.92 3jxvA1 PRO 370 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 3jxvA1 PRO 370 HD3 -0.04 0.08 0.15 -0.04 3.65 3.79 3jxvA1 ASN 371 H -0.01 0.58 0.14 -0.55 8.53 8.70 3jxvA1 ASN 371 HA -0.02 -0.09 0.20 -0.75 4.76 4.10 3jxvA1 ASN 371 HB2 -0.01 0.18 -0.05 -0.04 2.88 2.96 3jxvA1 ASN 371 HB3 -0.02 -0.05 0.11 -0.04 2.79 2.79 3jxvA1 ASN 371 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.89 3jxvA1 ASN 371 HD22 -0.01 0.08 -0.22 -0.04 7.74 7.54 3jxvA1 SER 372 H 0.00 0.20 -0.22 -0.55 8.46 7.90 3jxvA1 SER 372 HA 0.01 0.08 0.59 -0.75 4.49 4.42 3jxvA1 SER 372 HB2 -0.01 -0.07 -0.02 -0.04 3.95 3.81 3jxvA1 SER 372 HB3 0.00 0.04 -0.13 -0.04 3.93 3.80 3jxvA1 THR 373 H 0.03 0.13 0.21 -0.55 8.28 8.10 3jxvA1 THR 373 HA 0.04 0.22 1.14 -0.75 4.39 5.03 3jxvA1 THR 373 HB 0.03 -0.07 0.10 -0.04 4.32 4.34 3jxvA1 THR 373 HG23 0.02 -0.00 0.06 -0.04 1.22 1.26 3jxvA1 VAL 374 H 0.09 0.56 0.34 -0.55 8.24 8.68 3jxvA1 VAL 374 HA 0.24 0.18 0.83 -0.75 4.13 4.63 3jxvA1 VAL 374 HB 0.22 -0.02 -0.10 -0.04 2.12 2.18 3jxvA1 VAL 374 HG13 0.28 -0.02 -0.13 -0.04 0.97 1.07 3jxvA1 VAL 374 HG23 0.17 -0.01 -0.25 -0.04 0.95 0.82 3jxvA1 ILE 375 H 0.29 0.86 0.37 -0.55 8.25 9.22 3jxvA1 ILE 375 HA 0.15 0.39 1.18 -0.75 4.18 5.15 3jxvA1 ILE 375 HB 0.12 0.04 0.04 -0.04 1.89 2.05 3jxvA1 ILE 375 HG12 0.09 -0.00 -0.15 -0.04 1.49 1.39 3jxvA1 ILE 375 HG13 0.12 -0.11 -0.48 -0.04 1.21 0.69 3jxvA1 ILE 375 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 3jxvA1 ILE 375 HD13 0.07 0.02 -0.14 -0.04 0.88 0.79 3jxvA1 TYR 376 H 0.23 0.69 0.35 -0.55 8.29 9.00 3jxvA1 TYR 376 HA -0.00 0.34 1.20 -0.75 4.56 5.34 3jxvA1 TYR 376 HB2 0.05 -0.03 0.10 -0.04 3.06 3.13 3jxvA1 TYR 376 HB3 0.04 0.04 -0.21 -0.04 2.98 2.81 3jxvA1 TYR 376 HD2 0.10 0.02 -0.30 -0.04 7.15 6.92 3jxvA1 TYR 376 HE2 0.30 -0.01 -0.11 -0.04 6.85 6.98 3jxvA1 GLU 377 H 0.01 0.54 0.32 -0.55 8.60 8.93 3jxvA1 GLU 377 HA 0.06 0.33 1.26 -0.75 4.29 5.18 3jxvA1 GLU 377 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 3jxvA1 GLU 377 HB3 0.01 -0.09 0.19 -0.04 1.99 2.06 3jxvA1 GLU 377 HG2 0.01 -0.03 -0.27 -0.04 2.34 2.01 3jxvA1 GLU 377 HG3 0.02 0.14 0.04 -0.04 2.34 2.50 3jxvA1 VAL 378 H 0.05 0.68 0.40 -0.55 8.24 8.82 3jxvA1 VAL 378 HA 0.07 0.29 1.19 -0.75 4.13 4.93 3jxvA1 VAL 378 HB 0.08 -0.04 -0.01 -0.04 2.12 2.11 3jxvA1 VAL 378 HG13 0.13 -0.02 -0.32 -0.04 0.97 0.72 3jxvA1 VAL 378 HG23 0.20 0.00 -0.33 -0.04 0.95 0.79 3jxvA1 GLU 379 H 0.02 0.70 0.40 -0.55 8.60 9.17 3jxvA1 GLU 379 HA 0.01 0.42 1.16 -0.75 4.29 5.13 3jxvA1 GLU 379 HB2 -0.03 -0.04 0.00 -0.04 2.09 1.99 3jxvA1 GLU 379 HB3 -0.04 -0.13 0.15 -0.04 1.99 1.93 3jxvA1 GLU 379 HG2 -0.00 -0.00 -0.45 -0.04 2.34 1.84 3jxvA1 GLU 379 HG3 -0.01 0.20 -0.15 -0.04 2.34 2.35 3jxvA1 LEU 380 H 0.03 0.60 0.14 -0.55 8.37 8.59 3jxvA1 LEU 380 HA 0.04 0.08 0.82 -0.75 4.35 4.54 3jxvA1 LEU 380 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.57 3jxvA1 LEU 380 HB3 0.04 0.10 0.14 -0.04 1.64 1.88 3jxvA1 LEU 380 HG 0.17 -0.09 -0.40 -0.04 1.64 1.28 3jxvA1 LEU 380 HD13 0.00 0.03 -0.05 -0.04 0.93 0.86 3jxvA1 LEU 380 HD23 -0.16 -0.00 -0.35 -0.04 0.89 0.34 3jxvA1 VAL 381 H 0.03 0.68 0.45 -0.55 8.24 8.85 3jxvA1 VAL 381 HA 0.01 0.06 0.51 -0.75 4.13 3.95 3jxvA1 VAL 381 HB 0.01 0.09 0.04 -0.04 2.12 2.22 3jxvA1 VAL 381 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 3jxvA1 VAL 381 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 3jxvA1 SER 382 H 0.04 0.33 0.35 -0.55 8.46 8.63 3jxvA1 SER 382 HA -0.00 0.12 0.36 -0.75 4.49 4.21 3jxvA1 SER 382 HB2 -0.11 0.01 0.17 -0.04 3.95 3.97 3jxvA1 SER 382 HB3 -0.06 0.15 0.03 -0.04 3.93 4.01 3jxvA1 PHE 383 H -0.34 0.35 0.24 -0.55 8.34 8.04 3jxvA1 PHE 383 HA -0.10 0.23 0.70 -0.75 4.62 4.70 3jxvA1 PHE 383 HB2 -0.10 -0.05 -0.02 -0.04 3.15 2.94 3jxvA1 PHE 383 HB3 -0.11 0.06 -0.02 -0.04 3.06 2.95 3jxvA1 PHE 383 HD2 -0.06 -0.07 -0.36 -0.04 7.28 6.75 3jxvA1 PHE 383 HE2 -0.04 -0.04 -0.20 -0.04 7.38 7.07 3jxvA1 PHE 383 HZ -0.04 0.20 -0.51 -0.04 7.32 6.93 3jxvA1 VAL 384 H 0.08 0.53 0.25 -0.55 8.24 8.55 3jxvA1 VAL 384 HA -0.07 0.14 0.82 -0.75 4.13 4.26 3jxvA1 VAL 384 HB -0.02 -0.04 0.16 -0.04 2.12 2.18 3jxvA1 VAL 384 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 3jxvA1 VAL 384 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 3jxvA1 LYS 385 H 0.06 0.16 0.08 -0.55 8.42 8.17 3jxvA1 LYS 385 HA 0.08 -0.02 0.59 -0.75 4.32 4.22 3jxvA1 LYS 385 HB2 0.11 0.03 0.12 -0.04 1.87 2.09 3jxvA1 LYS 385 HB3 0.07 0.13 0.04 -0.04 1.79 1.99 3jxvA1 LYS 385 HG2 0.09 -0.29 0.14 -0.04 1.46 1.35 3jxvA1 LYS 385 HG3 0.50 0.01 -0.11 -0.04 1.46 1.81 3jxvA1 LYS 385 HD2 0.08 -0.01 0.05 -0.04 1.69 1.77 3jxvA1 LYS 385 HD3 0.04 0.29 0.20 -0.04 1.68 2.17 3jxvA1 LYS 385 HE2 0.67 -0.01 -0.19 -0.04 2.99 3.42 3jxvA1 LYS 385 HE3 0.24 -0.05 -0.02 -0.04 2.99 3.12 3jxvA1 ASP 386 H 0.02 0.03 -0.06 -0.55 8.40 7.85 3jxvA1 ASP 386 HA 0.00 0.16 0.24 -0.75 4.63 4.29 3jxvA1 ASP 386 HB2 -0.00 0.23 -0.41 -0.04 2.71 2.49 3jxvA1 ASP 386 HB3 0.00 0.08 -0.04 -0.04 2.70 2.69