============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 11 0.840 63.062 79.326 41.673 -99.200 -91.000 PHE 20 1.000 87.715 89.489 37.361 -99.200 -91.000 TYR 38 0.840 78.796 98.797 29.210 -99.200 -91.000 HIS 55 0.900 67.667 79.410 30.570 -99.200 -91.000 PHE 72 1.000 67.755 95.974 29.594 -99.200 -91.000 HIS 79 0.900 69.399 82.341 24.323 -99.200 -91.000 TYR 86 0.840 63.995 90.829 5.732 -99.200 -91.000 TYR 91 0.840 55.388 87.558 12.855 -99.200 -91.000 PHE 114 1.000 76.087 96.185 25.130 -99.200 -91.000 TYR 126 0.840 60.510 107.536 18.978 -99.200 -91.000 HIS 132 0.900 60.389 107.845 6.605 -99.200 -91.000 HIS 143 0.900 67.104 89.615 14.157 -99.200 -91.000 PHE 155 1.000 53.675 101.182 14.819 -99.200 -91.000 PHE 165 1.000 56.398 83.322 15.496 -99.200 -91.000 TYR 168 0.840 65.381 86.414 25.589 -99.200 -91.000 PHE 182 1.000 52.793 104.943 28.633 -99.200 -91.000 PHE 206 1.000 66.514 95.369 34.418 -99.200 -91.000 PHE 210 1.000 59.229 96.062 44.964 -99.200 -91.000 PHE 221 1.000 51.225 91.655 34.034 -99.200 -91.000 TYR 223 0.840 57.178 80.182 37.487 -99.200 -91.000 TYR 225 0.840 58.812 88.457 41.988 -99.200 -91.000 PHE 227 1.000 62.576 93.321 45.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wrbB1 SER 167 HA -0.00 -0.03 0.19 -0.75 4.49 3.89 1wrbB1 SER 167 HB2 -0.01 -0.03 0.00 -0.04 3.95 3.88 1wrbB1 SER 167 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 1wrbB1 ILE 168 H -0.01 0.22 -0.05 -0.55 8.25 7.86 1wrbB1 ILE 168 HA -0.00 0.16 0.68 -0.75 4.18 4.26 1wrbB1 ILE 168 HB -0.01 -0.05 0.11 -0.04 1.89 1.91 1wrbB1 ILE 168 HG12 -0.00 0.11 0.06 -0.04 1.49 1.62 1wrbB1 ILE 168 HG13 -0.01 -0.05 -0.51 -0.04 1.21 0.60 1wrbB1 ILE 168 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1wrbB1 ILE 168 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 1wrbB1 PRO 169 HA -0.01 0.07 0.65 -0.51 4.44 4.64 1wrbB1 PRO 169 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 1wrbB1 PRO 169 HB3 -0.01 0.04 0.01 -0.04 2.02 2.03 1wrbB1 PRO 169 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 1wrbB1 PRO 169 HG3 -0.01 0.08 -0.07 -0.04 2.03 2.00 1wrbB1 PRO 169 HD2 -0.00 0.08 0.12 -0.04 3.68 3.83 1wrbB1 PRO 169 HD3 -0.00 0.20 -0.27 -0.04 3.65 3.53 1wrbB1 VAL 170 H -0.01 0.22 0.18 -0.55 8.24 8.07 1wrbB1 VAL 170 HA -0.01 0.12 0.89 -0.75 4.13 4.38 1wrbB1 VAL 170 HB -0.01 0.00 0.14 -0.04 2.12 2.21 1wrbB1 VAL 170 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1wrbB1 VAL 170 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1wrbB1 SER 171 H -0.01 0.11 0.11 -0.55 8.46 8.12 1wrbB1 SER 171 HA -0.02 0.08 0.48 -0.75 4.49 4.28 1wrbB1 SER 171 HB2 -0.02 0.07 -0.05 -0.04 3.95 3.91 1wrbB1 SER 171 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 1wrbB1 VAL 172 H -0.03 0.21 0.27 -0.55 8.24 8.14 1wrbB1 VAL 172 HA -0.06 0.36 1.17 -0.75 4.13 4.85 1wrbB1 VAL 172 HB -0.03 -0.01 0.12 -0.04 2.12 2.15 1wrbB1 VAL 172 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1wrbB1 VAL 172 HG23 -0.03 0.04 -0.13 -0.04 0.95 0.79 1wrbB1 THR 173 H -0.11 0.52 0.35 -0.55 8.28 8.49 1wrbB1 THR 173 HA -0.06 0.16 0.95 -0.75 4.39 4.69 1wrbB1 THR 173 HB -0.12 -0.04 0.09 -0.04 4.32 4.21 1wrbB1 THR 173 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.93 1wrbB1 GLY 174 H -0.06 0.15 0.07 -0.55 8.43 8.05 1wrbB1 GLY 174 HA2 -0.12 0.43 1.06 -0.51 4.01 4.87 1wrbB1 GLY 174 HA3 -0.07 -0.02 0.30 -0.51 4.01 3.71 1wrbB1 PRO 175 HA 0.01 0.12 0.87 -0.51 4.44 4.92 1wrbB1 PRO 175 HB2 0.12 -0.01 0.12 -0.04 2.28 2.46 1wrbB1 PRO 175 HB3 0.05 -0.00 0.10 -0.04 2.02 2.12 1wrbB1 PRO 175 HG2 0.13 -0.01 0.02 -0.04 2.03 2.13 1wrbB1 PRO 175 HG3 0.03 -0.01 -0.06 -0.04 2.03 1.95 1wrbB1 PRO 175 HD2 0.01 0.26 0.26 -0.04 3.68 4.16 1wrbB1 PRO 175 HD3 -0.10 -0.06 -0.19 -0.04 3.65 3.27 1wrbB1 ASP 176 H -0.01 0.28 0.25 -0.55 8.40 8.37 1wrbB1 ASP 176 HA -0.03 0.01 0.33 -0.75 4.63 4.18 1wrbB1 ASP 176 HB2 -0.04 0.15 -0.05 -0.04 2.71 2.73 1wrbB1 ASP 176 HB3 -0.00 0.06 0.28 -0.04 2.70 3.00 1wrbB1 TYR 177 H 0.09 0.19 0.03 -0.55 8.29 8.05 1wrbB1 TYR 177 HA -0.03 0.01 0.51 -0.75 4.56 4.29 1wrbB1 TYR 177 HB2 -0.05 -0.05 0.11 -0.04 3.06 3.02 1wrbB1 TYR 177 HB3 -0.09 -0.03 0.11 -0.04 2.98 2.93 1wrbB1 TYR 177 HD2 -0.05 -0.06 -0.05 -0.04 7.15 6.95 1wrbB1 TYR 177 HE2 0.03 0.07 0.02 -0.04 6.85 6.93 1wrbB1 SER 178 H 0.18 0.06 0.15 -0.55 8.46 8.30 1wrbB1 SER 178 HA 0.02 -0.05 0.34 -0.75 4.49 4.05 1wrbB1 SER 178 HB2 -0.20 0.13 0.00 -0.04 3.95 3.85 1wrbB1 SER 178 HB3 0.05 -0.01 0.14 -0.04 3.93 4.08 1wrbB1 ALA 179 H -0.06 0.16 -0.23 -0.55 8.40 7.72 1wrbB1 ALA 179 HA -0.08 0.02 0.65 -0.75 4.34 4.18 1wrbB1 ALA 179 HB3 -0.12 0.05 -0.15 -0.04 1.41 1.16 1wrbB1 THR 180 H -0.03 0.07 0.01 -0.55 8.28 7.78 1wrbB1 THR 180 HA -0.02 0.30 1.06 -0.75 4.39 4.98 1wrbB1 THR 180 HB -0.01 0.05 0.08 -0.04 4.32 4.40 1wrbB1 THR 180 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1wrbB1 ASN 181 H -0.01 0.15 0.07 -0.55 8.53 8.19 1wrbB1 ASN 181 HA -0.01 0.25 0.93 -0.75 4.76 5.17 1wrbB1 ASN 181 HB2 -0.00 0.06 0.24 -0.04 2.88 3.13 1wrbB1 ASN 181 HB3 -0.00 0.04 0.01 -0.04 2.79 2.79 1wrbB1 ASN 181 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1wrbB1 ASN 181 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 1wrbB1 VAL 182 H -0.02 0.14 -0.18 -0.55 8.24 7.63 1wrbB1 VAL 182 HA -0.00 0.11 0.43 -0.75 4.13 3.92 1wrbB1 VAL 182 HB -0.02 0.03 -0.04 -0.04 2.12 2.06 1wrbB1 VAL 182 HG13 -0.01 0.02 0.04 -0.04 0.97 0.99 1wrbB1 VAL 182 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.87 1wrbB1 ILE 183 H -0.01 -0.18 -1.17 -0.55 8.25 6.35 1wrbB1 ILE 183 HA -0.01 0.27 0.48 -0.75 4.18 4.17 1wrbB1 ILE 183 HB -0.00 -0.05 -0.01 -0.04 1.89 1.79 1wrbB1 ILE 183 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 1wrbB1 ILE 183 HG13 -0.02 0.06 -0.08 -0.04 1.21 1.13 1wrbB1 ILE 183 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 1wrbB1 ILE 183 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.73 1wrbB1 GLU 184 H 0.00 0.43 0.31 -0.55 8.60 8.80 1wrbB1 GLU 184 HA 0.04 0.16 0.93 -0.75 4.29 4.67 1wrbB1 GLU 184 HB2 0.05 -0.11 0.07 -0.04 2.09 2.06 1wrbB1 GLU 184 HB3 0.02 0.11 -0.03 -0.04 1.99 2.06 1wrbB1 GLU 184 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1wrbB1 GLU 184 HG3 0.00 0.12 0.15 -0.04 2.34 2.57 1wrbB1 ASN 185 H 0.13 0.07 0.18 -0.55 8.53 8.37 1wrbB1 ASN 185 HA -0.08 0.26 1.02 -0.75 4.76 5.21 1wrbB1 ASN 185 HB2 0.27 -0.02 0.06 -0.04 2.88 3.15 1wrbB1 ASN 185 HB3 -0.23 -0.01 0.04 -0.04 2.79 2.55 1wrbB1 ASN 185 HD21 0.04 0.02 -0.10 -0.04 7.03 6.95 1wrbB1 ASN 185 HD22 0.11 -0.01 -0.04 -0.04 7.74 7.77 1wrbB1 PHE 186 H 0.26 0.11 0.17 -0.55 8.34 8.33 1wrbB1 PHE 186 HA -0.00 0.24 0.92 -0.75 4.62 5.03 1wrbB1 PHE 186 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 1wrbB1 PHE 186 HB3 -0.00 -0.05 0.10 -0.04 3.06 3.07 1wrbB1 PHE 186 HD2 -0.00 -0.07 -0.05 -0.04 7.28 7.12 1wrbB1 PHE 186 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1wrbB1 PHE 186 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1wrbB1 ASP 187 H 0.11 0.25 0.16 -0.55 8.40 8.37 1wrbB1 ASP 187 HA 0.02 0.16 0.46 -0.75 4.63 4.50 1wrbB1 ASP 187 HB2 0.04 0.05 0.09 -0.04 2.71 2.86 1wrbB1 ASP 187 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 1wrbB1 GLU 188 H 0.10 0.08 -0.05 -0.55 8.60 8.19 1wrbB1 GLU 188 HA 0.01 0.24 0.53 -0.75 4.29 4.32 1wrbB1 GLU 188 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1wrbB1 GLU 188 HB3 0.03 -0.02 0.10 -0.04 1.99 2.05 1wrbB1 GLU 188 HG2 0.03 -0.11 -0.04 -0.04 2.34 2.18 1wrbB1 GLU 188 HG3 -0.02 0.06 -0.28 -0.04 2.34 2.05 1wrbB1 LEU 189 H 0.08 0.10 -0.99 -0.55 8.37 7.01 1wrbB1 LEU 189 HA 0.01 0.08 0.43 -0.75 4.35 4.12 1wrbB1 LEU 189 HB2 0.11 -0.17 0.06 -0.04 1.64 1.60 1wrbB1 LEU 189 HB3 0.09 0.38 0.09 -0.04 1.64 2.15 1wrbB1 LEU 189 HG 0.04 0.08 0.05 -0.04 1.64 1.77 1wrbB1 LEU 189 HD13 0.02 0.02 0.10 -0.04 0.93 1.02 1wrbB1 LEU 189 HD23 0.11 -0.05 0.15 -0.04 0.89 1.06 1wrbB1 LYS 190 H 0.01 0.30 -0.59 -0.55 8.42 7.58 1wrbB1 LYS 190 HA -0.00 0.15 0.80 -0.75 4.32 4.52 1wrbB1 LYS 190 HB2 -0.02 0.07 0.01 -0.04 1.87 1.88 1wrbB1 LYS 190 HB3 -0.02 -0.00 -0.06 -0.04 1.79 1.67 1wrbB1 LYS 190 HG2 -0.00 0.09 -0.18 -0.04 1.46 1.33 1wrbB1 LYS 190 HG3 0.01 -0.08 -0.33 -0.04 1.46 1.02 1wrbB1 LYS 190 HD2 -0.03 0.02 -0.13 -0.04 1.69 1.51 1wrbB1 LYS 190 HD3 -0.01 -0.00 -0.14 -0.04 1.68 1.48 1wrbB1 LYS 190 HE2 -0.05 -0.05 -0.11 -0.04 2.99 2.73 1wrbB1 LYS 190 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1wrbB1 LEU 191 H -0.01 0.15 0.03 -0.55 8.37 7.99 1wrbB1 LEU 191 HA -0.01 0.17 0.56 -0.75 4.35 4.32 1wrbB1 LEU 191 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.74 1wrbB1 LEU 191 HB3 -0.01 0.03 0.15 -0.04 1.64 1.78 1wrbB1 LEU 191 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1wrbB1 LEU 191 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1wrbB1 LEU 191 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1wrbB1 ASP 192 H -0.02 0.42 -0.01 -0.55 8.40 8.24 1wrbB1 ASP 192 HA -0.04 0.12 0.50 -0.75 4.63 4.47 1wrbB1 ASP 192 HB2 -0.04 0.01 -0.08 -0.04 2.71 2.56 1wrbB1 ASP 192 HB3 -0.06 -0.08 -0.12 -0.04 2.70 2.41 1wrbB1 PRO 193 HA -0.02 0.12 0.32 -0.51 4.44 4.36 1wrbB1 PRO 193 HB2 -0.01 -0.50 0.26 -0.04 2.28 1.98 1wrbB1 PRO 193 HB3 -0.01 0.11 0.17 -0.04 2.02 2.24 1wrbB1 PRO 193 HG2 -0.02 0.08 0.12 -0.04 2.03 2.17 1wrbB1 PRO 193 HG3 -0.03 0.17 0.12 -0.04 2.03 2.25 1wrbB1 PRO 193 HD2 -0.04 -0.01 0.11 -0.04 3.68 3.70 1wrbB1 PRO 193 HD3 -0.03 0.20 0.22 -0.04 3.65 3.99 1wrbB1 THR 194 H -0.01 -0.13 0.12 -0.55 8.28 7.71 1wrbB1 THR 194 HA -0.01 0.20 0.57 -0.75 4.39 4.40 1wrbB1 THR 194 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 1wrbB1 THR 194 HG23 -0.00 0.02 0.05 -0.04 1.22 1.25 1wrbB1 ILE 195 H 0.00 0.17 0.19 -0.55 8.25 8.07 1wrbB1 ILE 195 HA 0.01 0.10 0.40 -0.75 4.18 3.94 1wrbB1 ILE 195 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1wrbB1 ILE 195 HG12 0.01 0.20 0.13 -0.04 1.49 1.79 1wrbB1 ILE 195 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 1wrbB1 ILE 195 HG23 0.02 0.10 -0.04 -0.04 0.93 0.97 1wrbB1 ILE 195 HD13 0.00 -0.04 0.11 -0.04 0.88 0.92 1wrbB1 ARG 196 H -0.00 -0.11 -0.16 -0.55 8.46 7.63 1wrbB1 ARG 196 HA -0.00 0.00 0.28 -0.75 4.34 3.87 1wrbB1 ARG 196 HB2 -0.03 0.05 0.09 -0.04 1.90 1.97 1wrbB1 ARG 196 HB3 -0.04 -0.03 -0.17 -0.04 1.80 1.52 1wrbB1 ARG 196 HG2 -0.10 0.03 0.00 -0.04 1.67 1.57 1wrbB1 ARG 196 HG3 -0.13 -0.09 -0.01 -0.04 1.67 1.39 1wrbB1 ARG 196 HD2 -0.20 -0.03 0.04 -0.04 3.22 2.99 1wrbB1 ARG 196 HD3 -0.07 0.13 0.16 -0.04 3.22 3.40 1wrbB1 ASN 197 H 0.00 0.47 -1.07 -0.55 8.53 7.39 1wrbB1 ASN 197 HA -0.00 -0.02 0.65 -0.75 4.76 4.64 1wrbB1 ASN 197 HB2 0.01 0.25 0.14 -0.04 2.88 3.24 1wrbB1 ASN 197 HB3 0.02 -0.12 0.20 -0.04 2.79 2.85 1wrbB1 ASN 197 HD21 0.00 0.02 -0.06 -0.04 7.03 6.96 1wrbB1 ASN 197 HD22 0.02 -0.05 0.01 -0.04 7.74 7.67 1wrbB1 ASN 198 H 0.05 0.59 -0.87 -0.55 8.53 7.76 1wrbB1 ASN 198 HA 0.08 0.06 0.53 -0.75 4.76 4.68 1wrbB1 ASN 198 HB2 0.19 0.05 0.07 -0.04 2.88 3.15 1wrbB1 ASN 198 HB3 0.15 0.17 0.09 -0.04 2.79 3.17 1wrbB1 ASN 198 HD21 0.05 0.18 -0.26 -0.04 7.03 6.96 1wrbB1 ASN 198 HD22 0.08 0.19 -0.11 -0.04 7.74 7.86 1wrbB1 ILE 199 H 0.07 0.28 0.09 -0.55 8.25 8.14 1wrbB1 ILE 199 HA 0.44 0.05 0.30 -0.75 4.18 4.22 1wrbB1 ILE 199 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 1wrbB1 ILE 199 HG12 -0.60 -0.07 0.03 -0.04 1.49 0.81 1wrbB1 ILE 199 HG13 -0.21 0.28 0.21 -0.04 1.21 1.45 1wrbB1 ILE 199 HG23 0.02 0.02 -0.20 -0.04 0.93 0.73 1wrbB1 ILE 199 HD13 -0.28 -0.01 -0.05 -0.04 0.88 0.50 1wrbB1 LEU 200 H 0.08 0.14 -0.37 -0.55 8.37 7.68 1wrbB1 LEU 200 HA 0.09 0.21 0.39 -0.75 4.35 4.29 1wrbB1 LEU 200 HB2 0.05 -0.01 0.11 -0.04 1.64 1.74 1wrbB1 LEU 200 HB3 0.05 0.08 0.02 -0.04 1.64 1.74 1wrbB1 LEU 200 HG 0.04 -0.00 0.01 -0.04 1.64 1.64 1wrbB1 LEU 200 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.83 1wrbB1 LEU 200 HD23 0.05 0.02 0.05 -0.04 0.89 0.98 1wrbB1 LEU 201 H 0.08 0.23 -0.34 -0.55 8.37 7.79 1wrbB1 LEU 201 HA 0.03 0.03 0.41 -0.75 4.35 4.07 1wrbB1 LEU 201 HB2 0.06 0.16 0.10 -0.04 1.64 1.92 1wrbB1 LEU 201 HB3 0.03 -0.04 0.07 -0.04 1.64 1.66 1wrbB1 LEU 201 HG 0.04 0.06 0.08 -0.04 1.64 1.79 1wrbB1 LEU 201 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1wrbB1 LEU 201 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1wrbB1 ALA 202 H 0.16 0.27 -0.64 -0.55 8.40 7.65 1wrbB1 ALA 202 HA 0.02 0.06 0.54 -0.75 4.34 4.20 1wrbB1 ALA 202 HB3 0.28 -0.01 0.03 -0.04 1.41 1.67 1wrbB1 SER 203 H 0.03 0.34 -0.78 -0.55 8.46 7.51 1wrbB1 SER 203 HA -0.02 0.09 0.22 -0.75 4.49 4.02 1wrbB1 SER 203 HB2 -0.15 0.12 -0.34 -0.04 3.95 3.54 1wrbB1 SER 203 HB3 -0.14 -0.10 0.22 -0.04 3.93 3.86 1wrbB1 TYR 204 H 0.17 0.55 -0.17 -0.55 8.29 8.29 1wrbB1 TYR 204 HA 0.01 0.06 0.73 -0.75 4.56 4.60 1wrbB1 TYR 204 HB2 0.06 0.09 -0.03 -0.04 3.06 3.14 1wrbB1 TYR 204 HB3 0.02 -0.06 -0.17 -0.04 2.98 2.73 1wrbB1 TYR 204 HD2 0.11 0.06 -0.07 -0.04 7.15 7.21 1wrbB1 TYR 204 HE2 -0.01 -0.07 -0.04 -0.04 6.85 6.69 1wrbB1 GLN 205 H 0.05 0.13 0.05 -0.55 8.47 8.15 1wrbB1 GLN 205 HA 0.06 0.17 0.73 -0.75 4.36 4.56 1wrbB1 GLN 205 HB2 0.01 -0.05 0.14 -0.04 2.15 2.22 1wrbB1 GLN 205 HB3 0.02 0.00 -0.03 -0.04 2.02 1.97 1wrbB1 GLN 205 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 1wrbB1 GLN 205 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 1wrbB1 GLN 205 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1wrbB1 GLN 205 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 1wrbB1 ARG 206 H 0.02 0.11 0.12 -0.55 8.46 8.15 1wrbB1 ARG 206 HA -0.04 0.18 0.94 -0.75 4.34 4.67 1wrbB1 ARG 206 HB2 -0.20 0.14 0.12 -0.04 1.90 1.93 1wrbB1 ARG 206 HB3 -0.08 -0.07 -0.05 -0.04 1.80 1.56 1wrbB1 ARG 206 HG2 -0.06 0.12 -0.46 -0.04 1.67 1.23 1wrbB1 ARG 206 HG3 -0.10 0.03 -0.05 -0.04 1.67 1.51 1wrbB1 ARG 206 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 1wrbB1 ARG 206 HD3 -0.01 -0.16 0.10 -0.04 3.22 3.11 1wrbB1 PRO 207 HA -0.01 -0.06 0.36 -0.51 4.44 4.22 1wrbB1 PRO 207 HB2 -0.06 0.11 -0.13 -0.04 2.28 2.16 1wrbB1 PRO 207 HB3 -0.04 0.01 -0.24 -0.04 2.02 1.72 1wrbB1 PRO 207 HG2 -0.03 0.01 -0.63 -0.04 2.03 1.34 1wrbB1 PRO 207 HG3 -0.03 0.02 -0.27 -0.04 2.03 1.71 1wrbB1 PRO 207 HD2 -0.18 0.48 0.13 -0.04 3.68 4.07 1wrbB1 PRO 207 HD3 -0.05 0.02 0.16 -0.04 3.65 3.73 1wrbB1 THR 208 H 0.01 0.02 0.18 -0.55 8.28 7.95 1wrbB1 THR 208 HA -0.01 0.22 0.58 -0.75 4.39 4.43 1wrbB1 THR 208 HB 0.02 0.07 0.23 -0.04 4.32 4.59 1wrbB1 THR 208 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 1wrbB1 PRO 209 HA -0.02 0.14 0.41 -0.51 4.44 4.46 1wrbB1 PRO 209 HB2 -0.00 -0.05 0.09 -0.04 2.28 2.27 1wrbB1 PRO 209 HB3 -0.01 0.09 0.06 -0.04 2.02 2.12 1wrbB1 PRO 209 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1wrbB1 PRO 209 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 1wrbB1 PRO 209 HD2 -0.00 0.10 0.25 -0.04 3.68 3.99 1wrbB1 PRO 209 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 1wrbB1 ILE 210 H 0.02 0.17 -0.19 -0.55 8.25 7.70 1wrbB1 ILE 210 HA 0.02 0.14 0.30 -0.75 4.18 3.89 1wrbB1 ILE 210 HB 0.09 0.02 -0.34 -0.04 1.89 1.62 1wrbB1 ILE 210 HG12 0.06 0.02 -0.09 -0.04 1.49 1.44 1wrbB1 ILE 210 HG13 0.03 -0.02 -0.00 -0.04 1.21 1.18 1wrbB1 ILE 210 HG23 0.13 0.01 -0.10 -0.04 0.93 0.93 1wrbB1 ILE 210 HD13 0.05 -0.06 -0.59 -0.04 0.88 0.23 1wrbB1 GLN 211 H 0.01 0.15 -0.41 -0.55 8.47 7.68 1wrbB1 GLN 211 HA 0.01 0.05 0.49 -0.75 4.36 4.16 1wrbB1 GLN 211 HB2 -0.02 0.08 0.08 -0.04 2.15 2.25 1wrbB1 GLN 211 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.97 1wrbB1 GLN 211 HG2 -0.05 0.02 -0.07 -0.04 2.40 2.25 1wrbB1 GLN 211 HG3 0.00 -0.09 -0.02 -0.04 2.39 2.24 1wrbB1 GLN 211 HE21 0.01 0.05 -0.00 -0.04 6.97 6.99 1wrbB1 GLN 211 HE22 -0.07 0.03 0.06 -0.04 7.69 7.66 1wrbB1 LYS 212 H -0.01 0.57 -0.15 -0.55 8.42 8.28 1wrbB1 LYS 212 HA -0.02 0.06 0.35 -0.75 4.32 3.97 1wrbB1 LYS 212 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1wrbB1 LYS 212 HB3 -0.02 0.07 0.06 -0.04 1.79 1.85 1wrbB1 LYS 212 HG2 -0.05 0.09 -0.01 -0.04 1.46 1.44 1wrbB1 LYS 212 HG3 -0.03 -0.02 -0.39 -0.04 1.46 0.97 1wrbB1 LYS 212 HD2 -0.06 0.19 -0.09 -0.04 1.69 1.68 1wrbB1 LYS 212 HD3 -0.04 -0.15 -0.18 -0.04 1.68 1.28 1wrbB1 LYS 212 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1wrbB1 LYS 212 HE3 -0.06 0.06 0.06 -0.04 2.99 3.01 1wrbB1 ASN 213 H -0.01 0.23 -0.39 -0.55 8.53 7.82 1wrbB1 ASN 213 HA -0.01 0.14 0.73 -0.75 4.76 4.86 1wrbB1 ASN 213 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.80 1wrbB1 ASN 213 HB3 -0.03 -0.00 -0.08 -0.04 2.79 2.64 1wrbB1 ASN 213 HD21 -0.02 -0.08 -0.04 -0.04 7.03 6.85 1wrbB1 ASN 213 HD22 -0.02 0.09 -0.06 -0.04 7.74 7.70 1wrbB1 ALA 214 H 0.02 0.55 -0.03 -0.55 8.40 8.40 1wrbB1 ALA 214 HA 0.01 0.13 0.64 -0.75 4.34 4.37 1wrbB1 ALA 214 HB3 0.09 -0.01 0.02 -0.04 1.41 1.46 1wrbB1 ILE 215 H 0.02 0.34 -0.01 -0.55 8.25 8.04 1wrbB1 ILE 215 HA 0.03 0.11 0.45 -0.75 4.18 4.02 1wrbB1 ILE 215 HB -0.02 0.17 0.09 -0.04 1.89 2.09 1wrbB1 ILE 215 HG12 -0.01 0.29 0.13 -0.04 1.49 1.87 1wrbB1 ILE 215 HG13 0.00 -0.15 0.14 -0.04 1.21 1.16 1wrbB1 ILE 215 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.72 1wrbB1 ILE 215 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.64 1wrbB1 PRO 216 HA -0.01 0.05 0.39 -0.51 4.44 4.35 1wrbB1 PRO 216 HB2 -0.01 -0.06 -0.09 -0.04 2.28 2.08 1wrbB1 PRO 216 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 1wrbB1 PRO 216 HG2 -0.01 0.13 0.03 -0.04 2.03 2.15 1wrbB1 PRO 216 HG3 -0.00 -0.04 0.03 -0.04 2.03 1.97 1wrbB1 PRO 216 HD2 -0.00 0.15 -0.67 -0.04 3.68 3.12 1wrbB1 PRO 216 HD3 -0.00 0.14 -0.13 -0.04 3.65 3.61 1wrbB1 ALA 217 H -0.01 0.25 -0.34 -0.55 8.40 7.76 1wrbB1 ALA 217 HA -0.02 0.03 0.31 -0.75 4.34 3.90 1wrbB1 ALA 217 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1wrbB1 ILE 218 H 0.02 0.35 -0.39 -0.55 8.25 7.68 1wrbB1 ILE 218 HA 0.05 0.16 0.42 -0.75 4.18 4.05 1wrbB1 ILE 218 HB 0.04 0.08 0.15 -0.04 1.89 2.11 1wrbB1 ILE 218 HG12 0.10 -0.04 -0.06 -0.04 1.49 1.45 1wrbB1 ILE 218 HG13 0.07 0.36 0.06 -0.04 1.21 1.65 1wrbB1 ILE 218 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.85 1wrbB1 ILE 218 HD13 0.19 -0.06 -0.12 -0.04 0.88 0.86 1wrbB1 LEU 219 H -0.03 0.59 -0.02 -0.55 8.37 8.37 1wrbB1 LEU 219 HA -0.11 0.02 0.43 -0.75 4.35 3.94 1wrbB1 LEU 219 HB2 -0.04 0.11 0.17 -0.04 1.64 1.83 1wrbB1 LEU 219 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.55 1wrbB1 LEU 219 HG -0.02 0.21 0.07 -0.04 1.64 1.86 1wrbB1 LEU 219 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1wrbB1 LEU 219 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1wrbB1 GLU 220 H -0.06 0.51 -0.34 -0.55 8.60 8.16 1wrbB1 GLU 220 HA -0.04 0.02 0.49 -0.75 4.29 4.00 1wrbB1 GLU 220 HB2 -0.01 0.06 0.10 -0.04 2.09 2.19 1wrbB1 GLU 220 HB3 0.02 -0.07 0.16 -0.04 1.99 2.07 1wrbB1 GLU 220 HG2 -0.01 -0.07 -0.03 -0.04 2.34 2.18 1wrbB1 GLU 220 HG3 -0.03 0.66 -0.00 -0.04 2.34 2.93 1wrbB1 HIS 221 H -0.29 0.34 -1.07 -0.55 8.41 6.83 1wrbB1 HIS 221 HA 0.06 0.09 0.26 -0.75 4.63 4.29 1wrbB1 HIS 221 HB2 0.06 0.07 -0.02 -0.04 3.26 3.33 1wrbB1 HIS 221 HB3 0.03 -0.04 0.15 -0.04 3.20 3.30 1wrbB1 HIS 221 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 1wrbB1 HIS 221 HE1 0.07 -0.10 0.02 -0.04 7.75 7.69 1wrbB1 ARG 222 H 0.06 0.47 -0.28 -0.55 8.46 8.15 1wrbB1 ARG 222 HA 0.16 0.10 0.79 -0.75 4.34 4.63 1wrbB1 ARG 222 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1wrbB1 ARG 222 HB3 0.04 0.01 0.09 -0.04 1.80 1.90 1wrbB1 ARG 222 HG2 0.04 0.23 -0.13 -0.04 1.67 1.77 1wrbB1 ARG 222 HG3 -0.07 -0.11 0.02 -0.04 1.67 1.47 1wrbB1 ARG 222 HD2 0.17 0.02 -0.01 -0.04 3.22 3.37 1wrbB1 ARG 222 HD3 0.03 -0.05 0.01 -0.04 3.22 3.16 1wrbB1 ASP 223 H 0.20 0.18 0.24 -0.55 8.40 8.46 1wrbB1 ASP 223 HA 0.10 0.17 0.63 -0.75 4.63 4.78 1wrbB1 ASP 223 HB2 0.26 0.28 0.19 -0.04 2.71 3.39 1wrbB1 ASP 223 HB3 0.17 -0.12 0.06 -0.04 2.70 2.76 1wrbB1 ILE 224 H 0.02 0.42 0.41 -0.55 8.25 8.56 1wrbB1 ILE 224 HA 0.09 0.09 0.90 -0.75 4.18 4.50 1wrbB1 ILE 224 HB -0.07 -0.07 0.02 -0.04 1.89 1.72 1wrbB1 ILE 224 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 1wrbB1 ILE 224 HG13 0.04 0.23 -0.91 -0.04 1.21 0.53 1wrbB1 ILE 224 HG23 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1wrbB1 ILE 224 HD13 0.01 -0.06 -0.15 -0.04 0.88 0.64 1wrbB1 MET 225 H 0.08 0.78 0.21 -0.55 8.47 9.00 1wrbB1 MET 225 HA -0.09 0.09 0.94 -0.75 4.52 4.70 1wrbB1 MET 225 HB2 -0.19 -0.01 -0.06 -0.04 2.15 1.85 1wrbB1 MET 225 HB3 0.27 0.03 0.12 -0.04 2.03 2.41 1wrbB1 MET 225 HG2 0.11 -0.03 -0.09 -0.04 2.63 2.58 1wrbB1 MET 225 HG3 0.14 -0.01 -0.25 -0.04 2.56 2.40 1wrbB1 MET 225 HE3 0.11 -0.03 -0.35 -0.04 2.10 1.79 1wrbB1 ALA 226 H -0.28 0.91 0.35 -0.55 8.40 8.83 1wrbB1 ALA 226 HA -0.17 0.40 1.18 -0.75 4.34 5.00 1wrbB1 ALA 226 HB3 -0.32 -0.02 0.01 -0.04 1.41 1.04 1wrbB1 CYS 227 H -0.15 0.87 0.43 -0.55 8.50 9.10 1wrbB1 CYS 227 HA 0.05 0.42 0.99 -0.75 4.58 5.28 1wrbB1 CYS 227 HB2 -0.14 -0.07 0.30 -0.04 2.97 3.02 1wrbB1 CYS 227 HB3 0.01 0.02 -0.01 -0.04 2.97 2.95 1wrbB1 ALA 228 H 0.11 0.22 -0.03 -0.55 8.40 8.15 1wrbB1 ALA 228 HA 0.05 0.22 0.72 -0.75 4.34 4.58 1wrbB1 ALA 228 HB3 0.13 -0.01 -0.07 -0.04 1.41 1.42 1wrbB1 GLN 229 H 0.04 0.23 0.11 -0.55 8.47 8.31 1wrbB1 GLN 229 HA 0.06 -0.01 0.58 -0.75 4.36 4.24 1wrbB1 GLN 229 HB2 0.03 -0.08 0.20 -0.04 2.15 2.27 1wrbB1 GLN 229 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1wrbB1 GLN 229 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.32 1wrbB1 GLN 229 HG3 0.02 0.34 -0.23 -0.04 2.39 2.48 1wrbB1 GLN 229 HE21 0.01 0.01 0.03 -0.04 6.97 6.97 1wrbB1 GLN 229 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 1wrbB1 THR 230 H 0.03 0.11 0.17 -0.55 8.28 8.04 1wrbB1 THR 230 HA 0.02 -0.03 0.53 -0.75 4.39 4.16 1wrbB1 THR 230 HB 0.01 0.08 0.08 -0.04 4.32 4.45 1wrbB1 THR 230 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1wrbB1 GLY 231 H 0.00 0.02 0.20 -0.55 8.43 8.11 1wrbB1 GLY 231 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1wrbB1 GLY 231 HA3 0.00 0.20 0.53 -0.51 4.01 4.23 1wrbB1 SER 232 H 0.02 -0.12 0.03 -0.55 8.46 7.84 1wrbB1 SER 232 HA 0.02 0.32 0.85 -0.75 4.49 4.92 1wrbB1 SER 232 HB2 0.04 -0.11 -0.10 -0.04 3.95 3.75 1wrbB1 SER 232 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 1wrbB1 GLY 233 H 0.02 -0.15 0.13 -0.55 8.43 7.89 1wrbB1 GLY 233 HA2 0.08 0.07 0.28 -0.51 4.01 3.93 1wrbB1 GLY 233 HA3 0.06 0.28 0.80 -0.51 4.01 4.64 1wrbB1 LYS 234 H -0.01 -0.02 0.06 -0.55 8.42 7.89 1wrbB1 LYS 234 HA -0.03 0.17 0.24 -0.75 4.32 3.95 1wrbB1 LYS 234 HB2 -0.08 -0.08 0.03 -0.04 1.87 1.70 1wrbB1 LYS 234 HB3 -0.24 0.08 -0.06 -0.04 1.79 1.53 1wrbB1 LYS 234 HG2 0.18 0.07 -0.08 -0.04 1.46 1.59 1wrbB1 LYS 234 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 1wrbB1 LYS 234 HD2 0.21 -0.07 -0.06 -0.04 1.69 1.73 1wrbB1 LYS 234 HD3 0.14 0.40 -0.21 -0.04 1.68 1.96 1wrbB1 LYS 234 HE2 0.05 0.05 -0.35 -0.04 2.99 2.70 1wrbB1 LYS 234 HE3 0.01 -0.12 -0.04 -0.04 2.99 2.80 1wrbB1 THR 235 H -0.20 0.01 -0.18 -0.55 8.28 7.37 1wrbB1 THR 235 HA -1.32 0.13 0.37 -0.75 4.39 2.82 1wrbB1 THR 235 HB -0.18 0.06 -0.03 -0.04 4.32 4.13 1wrbB1 THR 235 HG23 -0.21 0.03 -0.05 -0.04 1.22 0.95 1wrbB1 ALA 236 H -0.17 0.05 -0.25 -0.55 8.40 7.48 1wrbB1 ALA 236 HA 0.04 0.10 0.38 -0.75 4.34 4.10 1wrbB1 ALA 236 HB3 -0.35 0.05 0.02 -0.04 1.41 1.09 1wrbB1 ALA 237 H -0.21 0.28 -0.33 -0.55 8.40 7.59 1wrbB1 ALA 237 HA -0.06 0.03 0.24 -0.75 4.34 3.80 1wrbB1 ALA 237 HB3 0.07 0.03 -0.10 -0.04 1.41 1.37 1wrbB1 PHE 238 H -0.55 0.18 -0.39 -0.55 8.34 7.03 1wrbB1 PHE 238 HA 0.04 0.29 0.94 -0.75 4.62 5.13 1wrbB1 PHE 238 HB2 0.07 0.03 -0.06 -0.04 3.15 3.14 1wrbB1 PHE 238 HB3 0.22 -0.00 -0.10 -0.04 3.06 3.13 1wrbB1 PHE 238 HD2 -0.64 0.02 -0.19 -0.04 7.28 6.43 1wrbB1 PHE 238 HE2 -0.38 -0.09 -0.14 -0.04 7.38 6.73 1wrbB1 PHE 238 HZ -0.15 -0.10 -0.08 -0.04 7.32 6.95 1wrbB1 LEU 239 H -0.50 0.48 0.05 -0.55 8.37 7.85 1wrbB1 LEU 239 HA 0.13 0.01 0.33 -0.75 4.35 4.07 1wrbB1 LEU 239 HB2 0.05 0.05 0.08 -0.04 1.64 1.77 1wrbB1 LEU 239 HB3 0.26 0.02 -0.08 -0.04 1.64 1.81 1wrbB1 LEU 239 HG -0.20 -0.00 0.04 -0.04 1.64 1.44 1wrbB1 LEU 239 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1wrbB1 LEU 239 HD23 0.24 -0.00 -0.08 -0.04 0.89 1.00 1wrbB1 ILE 240 H -0.22 0.52 -0.21 -0.55 8.25 7.79 1wrbB1 ILE 240 HA -0.43 0.01 0.31 -0.75 4.18 3.31 1wrbB1 ILE 240 HB -0.24 0.18 0.04 -0.04 1.89 1.83 1wrbB1 ILE 240 HG12 -1.00 -0.02 -0.00 -0.04 1.49 0.43 1wrbB1 ILE 240 HG13 -0.66 -0.05 0.09 -0.04 1.21 0.55 1wrbB1 ILE 240 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.44 1wrbB1 ILE 240 HD13 -0.44 -0.03 -0.10 -0.04 0.88 0.26 1wrbB1 PRO 241 HA -0.04 0.04 0.34 -0.51 4.44 4.27 1wrbB1 PRO 241 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.28 1wrbB1 PRO 241 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1wrbB1 PRO 241 HG2 0.02 0.15 0.13 -0.04 2.03 2.29 1wrbB1 PRO 241 HG3 -0.04 -0.05 0.04 -0.04 2.03 1.94 1wrbB1 PRO 241 HD2 -0.01 0.18 -0.36 -0.04 3.68 3.45 1wrbB1 PRO 241 HD3 -0.10 0.06 -0.09 -0.04 3.65 3.48 1wrbB1 ILE 242 H -0.07 0.47 -0.23 -0.55 8.25 7.88 1wrbB1 ILE 242 HA -0.38 0.08 0.36 -0.75 4.18 3.48 1wrbB1 ILE 242 HB -0.08 0.01 0.09 -0.04 1.89 1.86 1wrbB1 ILE 242 HG12 -0.64 0.03 -0.03 -0.04 1.49 0.80 1wrbB1 ILE 242 HG13 -0.08 0.12 0.05 -0.04 1.21 1.26 1wrbB1 ILE 242 HG23 -0.48 -0.02 -0.21 -0.04 0.93 0.18 1wrbB1 ILE 242 HD13 0.00 -0.05 -0.16 -0.04 0.88 0.63 1wrbB1 ILE 243 H -0.05 0.68 0.04 -0.55 8.25 8.37 1wrbB1 ILE 243 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 1wrbB1 ILE 243 HB -0.03 0.12 0.08 -0.04 1.89 2.02 1wrbB1 ILE 243 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.42 1wrbB1 ILE 243 HG13 0.05 0.06 0.11 -0.04 1.21 1.39 1wrbB1 ILE 243 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 1wrbB1 ILE 243 HD13 0.17 -0.02 -0.08 -0.04 0.88 0.91 1wrbB1 ASN 244 H -0.06 0.53 -0.25 -0.55 8.53 8.20 1wrbB1 ASN 244 HA -0.03 -0.05 0.39 -0.75 4.76 4.33 1wrbB1 ASN 244 HB2 -0.07 -0.15 0.10 -0.04 2.88 2.73 1wrbB1 ASN 244 HB3 -0.06 0.36 0.16 -0.04 2.79 3.21 1wrbB1 ASN 244 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.80 1wrbB1 ASN 244 HD22 0.04 0.27 -0.03 -0.04 7.74 7.97 1wrbB1 HIS 245 H 0.08 0.45 -0.24 -0.55 8.41 8.15 1wrbB1 HIS 245 HA 0.02 0.01 0.49 -0.75 4.63 4.40 1wrbB1 HIS 245 HB2 0.02 0.09 0.15 -0.04 3.26 3.48 1wrbB1 HIS 245 HB3 0.00 0.09 0.20 -0.04 3.20 3.45 1wrbB1 HIS 245 HD2 0.17 0.01 -0.43 -0.04 6.97 6.68 1wrbB1 HIS 245 HE1 0.18 -0.01 0.03 -0.04 7.75 7.90 1wrbB1 LEU 246 H 0.10 0.60 -0.03 -0.55 8.37 8.50 1wrbB1 LEU 246 HA 0.19 0.04 0.37 -0.75 4.35 4.19 1wrbB1 LEU 246 HB2 0.05 0.02 0.17 -0.04 1.64 1.84 1wrbB1 LEU 246 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 1wrbB1 LEU 246 HG 0.01 0.14 -0.03 -0.04 1.64 1.72 1wrbB1 LEU 246 HD13 0.06 -0.05 -0.17 -0.04 0.93 0.74 1wrbB1 LEU 246 HD23 0.23 0.00 -0.04 -0.04 0.89 1.04 1wrbB1 VAL 247 H 0.02 0.65 0.01 -0.55 8.24 8.37 1wrbB1 VAL 247 HA -0.02 0.02 0.34 -0.75 4.13 3.71 1wrbB1 VAL 247 HB 0.00 0.08 0.10 -0.04 2.12 2.26 1wrbB1 VAL 247 HG13 0.00 -0.03 0.05 -0.04 0.97 0.95 1wrbB1 VAL 247 HG23 0.03 -0.02 0.06 -0.04 0.95 0.98 1wrbB1 CYS 248 H -0.03 0.18 -0.94 -0.55 8.50 7.17 1wrbB1 CYS 248 HA -0.04 0.03 0.83 -0.75 4.58 4.65 1wrbB1 CYS 248 HB2 -0.12 0.15 0.23 -0.04 2.97 3.19 1wrbB1 CYS 248 HB3 -0.09 -0.12 0.06 -0.04 2.97 2.78 1wrbB1 GLN 249 H -0.06 0.66 0.11 -0.55 8.47 8.63 1wrbB1 GLN 249 HA -0.04 0.00 0.57 -0.75 4.36 4.14 1wrbB1 GLN 249 HB2 -0.10 0.03 0.17 -0.04 2.15 2.20 1wrbB1 GLN 249 HB3 0.09 0.02 0.23 -0.04 2.02 2.31 1wrbB1 GLN 249 HG2 0.04 -0.04 0.09 -0.04 2.40 2.44 1wrbB1 GLN 249 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 1wrbB1 GLN 249 HE21 0.26 -0.01 0.04 -0.04 6.97 7.22 1wrbB1 GLN 249 HE22 0.51 0.04 0.04 -0.04 7.69 8.24 1wrbB1 ASP 250 H -0.02 0.56 -0.40 -0.55 8.40 7.99 1wrbB1 ASP 250 HA -0.02 -0.01 0.27 -0.75 4.63 4.11 1wrbB1 ASP 250 HB2 -0.00 -0.03 -0.24 -0.04 2.71 2.39 1wrbB1 ASP 250 HB3 -0.01 0.11 0.43 -0.04 2.70 3.20 1wrbB1 LEU 251 H -0.04 0.10 0.08 -0.55 8.37 7.96 1wrbB1 LEU 251 HA -0.11 0.01 0.11 -0.75 4.35 3.61 1wrbB1 LEU 251 HB2 -0.14 0.06 0.05 -0.04 1.64 1.57 1wrbB1 LEU 251 HB3 -0.41 0.01 0.06 -0.04 1.64 1.26 1wrbB1 LEU 251 HG 0.03 0.02 0.07 -0.04 1.64 1.72 1wrbB1 LEU 251 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1wrbB1 LEU 251 HD23 -0.01 -0.02 0.10 -0.04 0.89 0.92 1wrbB1 TYR 256 HA 0.01 -0.06 0.28 -0.75 4.56 4.04 1wrbB1 TYR 256 HB2 -0.00 -0.05 0.03 -0.04 3.06 2.99 1wrbB1 TYR 256 HB3 -0.00 0.25 0.07 -0.04 2.98 3.26 1wrbB1 TYR 256 HD2 0.00 0.06 0.17 -0.04 7.15 7.35 1wrbB1 TYR 256 HE2 0.01 0.09 -0.10 -0.04 6.85 6.81 1wrbB1 SER 257 H 0.17 0.14 0.11 -0.55 8.46 8.33 1wrbB1 SER 257 HA 0.07 0.17 0.77 -0.75 4.49 4.75 1wrbB1 SER 257 HB2 0.13 -0.28 0.25 -0.04 3.95 4.01 1wrbB1 SER 257 HB3 0.13 0.02 0.08 -0.04 3.93 4.12 1wrbB1 LYS 258 H 0.04 0.12 0.19 -0.55 8.42 8.21 1wrbB1 LYS 258 HA -0.02 0.13 0.72 -0.75 4.32 4.40 1wrbB1 LYS 258 HB2 -0.04 -0.01 0.16 -0.04 1.87 1.94 1wrbB1 LYS 258 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.78 1wrbB1 LYS 258 HG2 -0.03 0.13 -0.16 -0.04 1.46 1.36 1wrbB1 LYS 258 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 1wrbB1 LYS 258 HD2 0.02 -0.01 0.08 -0.04 1.69 1.75 1wrbB1 LYS 258 HD3 0.03 -0.14 0.17 -0.04 1.68 1.71 1wrbB1 LYS 258 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1wrbB1 LYS 258 HE3 0.05 -0.02 0.02 -0.04 2.99 3.01 1wrbB1 THR 259 H 0.01 -0.06 0.01 -0.55 8.28 7.70 1wrbB1 THR 259 HA -0.15 0.37 0.86 -0.75 4.39 4.71 1wrbB1 THR 259 HB -0.09 -0.11 0.01 -0.04 4.32 4.08 1wrbB1 THR 259 HG23 -0.56 -0.00 -0.46 -0.04 1.22 0.16 1wrbB1 ALA 260 H -0.20 0.69 0.29 -0.55 8.40 8.63 1wrbB1 ALA 260 HA -0.08 0.17 0.64 -0.75 4.34 4.31 1wrbB1 ALA 260 HB3 -0.07 -0.03 -0.05 -0.04 1.41 1.22 1wrbB1 TYR 261 H 0.10 0.22 0.00 -0.55 8.29 8.06 1wrbB1 TYR 261 HA 0.08 0.35 0.91 -0.75 4.56 5.14 1wrbB1 TYR 261 HB2 -0.14 0.01 0.11 -0.04 3.06 3.00 1wrbB1 TYR 261 HB3 -0.06 -0.03 0.02 -0.04 2.98 2.87 1wrbB1 TYR 261 HD2 0.15 -0.02 -0.10 -0.04 7.15 7.14 1wrbB1 TYR 261 HE2 0.11 -0.05 -0.08 -0.04 6.85 6.79 1wrbB1 PRO 262 HA 0.12 0.18 0.47 -0.51 4.44 4.70 1wrbB1 PRO 262 HB2 0.08 -0.02 -0.17 -0.04 2.28 2.13 1wrbB1 PRO 262 HB3 0.07 0.00 -0.22 -0.04 2.02 1.84 1wrbB1 PRO 262 HG2 0.03 -0.08 -0.16 -0.04 2.03 1.78 1wrbB1 PRO 262 HG3 0.03 0.05 -0.19 -0.04 2.03 1.87 1wrbB1 PRO 262 HD2 0.06 0.21 -0.00 -0.04 3.68 3.91 1wrbB1 PRO 262 HD3 -0.00 0.00 -0.75 -0.04 3.65 2.86 1wrbB1 LYS 263 H 0.18 0.37 0.40 -0.55 8.42 8.82 1wrbB1 LYS 263 HA 0.18 0.24 0.72 -0.75 4.32 4.71 1wrbB1 LYS 263 HB2 0.20 0.00 0.17 -0.04 1.87 2.21 1wrbB1 LYS 263 HB3 0.21 -0.05 0.19 -0.04 1.79 2.10 1wrbB1 LYS 263 HG2 0.18 0.13 -0.01 -0.04 1.46 1.72 1wrbB1 LYS 263 HG3 0.18 0.03 0.08 -0.04 1.46 1.71 1wrbB1 LYS 263 HD2 0.11 -0.00 0.04 -0.04 1.69 1.79 1wrbB1 LYS 263 HD3 0.14 -0.01 0.06 -0.04 1.68 1.83 1wrbB1 LYS 263 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 1wrbB1 LYS 263 HE3 0.10 -0.00 0.02 -0.04 2.99 3.06 1wrbB1 CYS 264 H 0.15 0.48 0.22 -0.55 8.50 8.80 1wrbB1 CYS 264 HA 0.23 0.21 0.98 -0.75 4.58 5.25 1wrbB1 CYS 264 HB2 0.13 0.06 -0.09 -0.04 2.97 3.03 1wrbB1 CYS 264 HB3 0.10 -0.06 0.12 -0.04 2.97 3.09 1wrbB1 LEU 265 H 0.09 0.83 0.25 -0.55 8.37 8.99 1wrbB1 LEU 265 HA 0.03 0.23 1.05 -0.75 4.35 4.90 1wrbB1 LEU 265 HB2 0.04 0.06 -0.17 -0.04 1.64 1.52 1wrbB1 LEU 265 HB3 0.02 0.07 0.16 -0.04 1.64 1.85 1wrbB1 LEU 265 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 1wrbB1 LEU 265 HD13 -0.04 -0.04 -0.30 -0.04 0.93 0.52 1wrbB1 LEU 265 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 1wrbB1 ILE 266 H 0.00 1.02 0.42 -0.55 8.25 9.15 1wrbB1 ILE 266 HA -0.10 0.15 1.15 -0.75 4.18 4.63 1wrbB1 ILE 266 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 1wrbB1 ILE 266 HG12 0.08 -0.06 -0.10 -0.04 1.49 1.37 1wrbB1 ILE 266 HG13 -0.12 0.06 -0.17 -0.04 1.21 0.95 1wrbB1 ILE 266 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.63 1wrbB1 ILE 266 HD13 0.07 0.00 -0.27 -0.04 0.88 0.65 1wrbB1 LEU 267 H -0.08 1.02 0.48 -0.55 8.37 9.24 1wrbB1 LEU 267 HA -0.07 0.32 1.03 -0.75 4.35 4.87 1wrbB1 LEU 267 HB2 -0.07 -0.00 0.20 -0.04 1.64 1.74 1wrbB1 LEU 267 HB3 -0.09 -0.07 0.02 -0.04 1.64 1.46 1wrbB1 LEU 267 HG -0.07 0.03 -0.22 -0.04 1.64 1.35 1wrbB1 LEU 267 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.70 1wrbB1 LEU 267 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.59 1wrbB1 ALA 268 H -0.09 0.69 0.39 -0.55 8.40 8.84 1wrbB1 ALA 268 HA -0.02 0.28 0.83 -0.75 4.34 4.68 1wrbB1 ALA 268 HB3 -0.02 -0.03 -0.10 -0.04 1.41 1.22 1wrbB1 PRO 269 HA -0.03 0.14 0.70 -0.51 4.44 4.74 1wrbB1 PRO 269 HB2 0.14 0.06 -0.04 -0.04 2.28 2.39 1wrbB1 PRO 269 HB3 0.14 0.01 -0.02 -0.04 2.02 2.11 1wrbB1 PRO 269 HG2 0.04 -0.07 0.12 -0.04 2.03 2.08 1wrbB1 PRO 269 HG3 0.06 0.01 0.11 -0.04 2.03 2.17 1wrbB1 PRO 269 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 1wrbB1 PRO 269 HD3 0.03 0.40 0.20 -0.04 3.65 4.24 1wrbB1 THR 270 H -0.01 0.11 0.03 -0.55 8.28 7.87 1wrbB1 THR 270 HA 0.00 0.34 1.09 -0.75 4.39 5.07 1wrbB1 THR 270 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1wrbB1 THR 270 HG23 0.03 0.05 -0.12 -0.04 1.22 1.14 1wrbB1 ARG 271 H -0.12 0.25 0.15 -0.55 8.46 8.19 1wrbB1 ARG 271 HA -0.35 0.11 0.40 -0.75 4.34 3.75 1wrbB1 ARG 271 HB2 -1.15 0.08 0.01 -0.04 1.90 0.80 1wrbB1 ARG 271 HB3 -0.57 0.03 0.08 -0.04 1.80 1.31 1wrbB1 ARG 271 HG2 -0.16 -0.00 0.10 -0.04 1.67 1.57 1wrbB1 ARG 271 HG3 -0.22 -0.06 0.00 -0.04 1.67 1.35 1wrbB1 ARG 271 HD2 -0.20 0.03 -0.06 -0.04 3.22 2.95 1wrbB1 ARG 271 HD3 -0.38 0.04 -0.04 -0.04 3.22 2.81 1wrbB1 GLU 272 H -0.12 0.06 -0.16 -0.55 8.60 7.84 1wrbB1 GLU 272 HA -0.12 0.16 0.35 -0.75 4.29 3.93 1wrbB1 GLU 272 HB2 -0.05 -0.10 0.08 -0.04 2.09 1.98 1wrbB1 GLU 272 HB3 -0.05 0.08 -0.04 -0.04 1.99 1.94 1wrbB1 GLU 272 HG2 -0.05 0.08 0.01 -0.04 2.34 2.34 1wrbB1 GLU 272 HG3 -0.07 0.08 0.00 -0.04 2.34 2.31 1wrbB1 LEU 273 H -0.05 0.04 -0.15 -0.55 8.37 7.67 1wrbB1 LEU 273 HA -0.02 0.07 0.35 -0.75 4.35 4.00 1wrbB1 LEU 273 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1wrbB1 LEU 273 HB3 -0.01 -0.00 0.08 -0.04 1.64 1.66 1wrbB1 LEU 273 HG 0.02 0.05 -0.17 -0.04 1.64 1.49 1wrbB1 LEU 273 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1wrbB1 LEU 273 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1wrbB1 ALA 274 H -0.05 0.40 -0.32 -0.55 8.40 7.88 1wrbB1 ALA 274 HA 0.01 0.02 0.24 -0.75 4.34 3.86 1wrbB1 ALA 274 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 1wrbB1 ILE 275 H -0.08 0.55 -0.23 -0.55 8.25 7.94 1wrbB1 ILE 275 HA 0.02 0.04 0.41 -0.75 4.18 3.90 1wrbB1 ILE 275 HB -0.07 0.07 0.13 -0.04 1.89 1.98 1wrbB1 ILE 275 HG12 0.06 -0.03 -0.02 -0.04 1.49 1.46 1wrbB1 ILE 275 HG13 -0.20 0.21 0.07 -0.04 1.21 1.25 1wrbB1 ILE 275 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 1wrbB1 ILE 275 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.59 1wrbB1 GLN 276 H -0.03 0.50 -0.11 -0.55 8.47 8.28 1wrbB1 GLN 276 HA -0.04 0.06 0.44 -0.75 4.36 4.07 1wrbB1 GLN 276 HB2 -0.02 0.05 0.16 -0.04 2.15 2.29 1wrbB1 GLN 276 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.89 1wrbB1 GLN 276 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.34 1wrbB1 GLN 276 HG3 -0.04 0.14 0.02 -0.04 2.39 2.47 1wrbB1 GLN 276 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1wrbB1 GLN 276 HE22 -0.03 0.06 -0.04 -0.04 7.69 7.64 1wrbB1 ILE 277 H -0.00 0.68 -0.04 -0.55 8.25 8.34 1wrbB1 ILE 277 HA -0.01 -0.04 0.36 -0.75 4.18 3.74 1wrbB1 ILE 277 HB 0.04 0.11 0.06 -0.04 1.89 2.07 1wrbB1 ILE 277 HG12 0.09 -0.09 -0.03 -0.04 1.49 1.42 1wrbB1 ILE 277 HG13 0.03 0.14 0.00 -0.04 1.21 1.34 1wrbB1 ILE 277 HG23 0.13 0.00 -0.15 -0.04 0.93 0.87 1wrbB1 ILE 277 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.74 1wrbB1 LEU 278 H 0.01 0.49 -0.29 -0.55 8.37 8.04 1wrbB1 LEU 278 HA 0.02 0.03 0.30 -0.75 4.35 3.95 1wrbB1 LEU 278 HB2 0.03 0.14 0.12 -0.04 1.64 1.89 1wrbB1 LEU 278 HB3 0.02 0.11 0.10 -0.04 1.64 1.82 1wrbB1 LEU 278 HG 0.03 -0.04 -0.26 -0.04 1.64 1.34 1wrbB1 LEU 278 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 1wrbB1 LEU 278 HD23 0.02 0.01 -0.18 -0.04 0.89 0.69 1wrbB1 SER 279 H -0.02 0.56 -0.15 -0.55 8.46 8.31 1wrbB1 SER 279 HA -0.03 0.01 0.33 -0.75 4.49 4.04 1wrbB1 SER 279 HB2 -0.05 0.08 0.15 -0.04 3.95 4.09 1wrbB1 SER 279 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 1wrbB1 GLU 280 H -0.08 0.49 -0.31 -0.55 8.60 8.15 1wrbB1 GLU 280 HA -0.29 0.04 0.41 -0.75 4.29 3.69 1wrbB1 GLU 280 HB2 -0.15 0.02 0.06 -0.04 2.09 1.98 1wrbB1 GLU 280 HB3 -0.15 0.09 0.04 -0.04 1.99 1.93 1wrbB1 GLU 280 HG2 -0.24 -0.16 -0.15 -0.04 2.34 1.75 1wrbB1 GLU 280 HG3 -0.91 0.04 -0.14 -0.04 2.34 1.28 1wrbB1 SER 281 H -0.04 0.57 -0.12 -0.55 8.46 8.32 1wrbB1 SER 281 HA 0.09 -0.01 0.31 -0.75 4.49 4.12 1wrbB1 SER 281 HB2 0.06 -0.06 0.04 -0.04 3.95 3.95 1wrbB1 SER 281 HB3 0.03 0.17 0.16 -0.04 3.93 4.24 1wrbB1 GLN 282 H -0.01 0.59 -0.11 -0.55 8.47 8.40 1wrbB1 GLN 282 HA 0.02 0.06 0.26 -0.75 4.36 3.95 1wrbB1 GLN 282 HB2 -0.02 0.09 0.11 -0.04 2.15 2.28 1wrbB1 GLN 282 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 1wrbB1 GLN 282 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 1wrbB1 GLN 282 HG3 0.00 0.13 -0.01 -0.04 2.39 2.47 1wrbB1 GLN 282 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.81 1wrbB1 GLN 282 HE22 0.00 0.06 -0.04 -0.04 7.69 7.67 1wrbB1 LYS 283 H -0.08 0.51 -0.28 -0.55 8.42 8.01 1wrbB1 LYS 283 HA -0.02 -0.03 0.33 -0.75 4.32 3.84 1wrbB1 LYS 283 HB2 -0.14 0.14 0.16 -0.04 1.87 1.99 1wrbB1 LYS 283 HB3 -0.34 0.12 0.13 -0.04 1.79 1.66 1wrbB1 LYS 283 HG2 -0.06 0.02 -0.15 -0.04 1.46 1.22 1wrbB1 LYS 283 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.33 1wrbB1 LYS 283 HD2 -0.22 -0.04 -0.02 -0.04 1.69 1.37 1wrbB1 LYS 283 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 1wrbB1 LYS 283 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1wrbB1 LYS 283 HE3 -0.15 0.08 -0.11 -0.04 2.99 2.76 1wrbB1 PHE 284 H -0.06 0.62 -0.16 -0.55 8.34 8.19 1wrbB1 PHE 284 HA 0.00 -0.06 0.41 -0.75 4.62 4.22 1wrbB1 PHE 284 HB2 -0.02 0.11 0.07 -0.04 3.15 3.27 1wrbB1 PHE 284 HB3 -0.03 -0.05 -0.00 -0.04 3.06 2.94 1wrbB1 PHE 284 HD2 -0.05 -0.00 -0.20 -0.04 7.28 6.99 1wrbB1 PHE 284 HE2 -0.13 -0.08 -0.10 -0.04 7.38 7.03 1wrbB1 PHE 284 HZ -0.69 -0.10 -0.05 -0.04 7.32 6.43 1wrbB1 SER 285 H 0.10 0.43 -0.54 -0.55 8.46 7.91 1wrbB1 SER 285 HA 0.08 0.16 0.88 -0.75 4.49 4.86 1wrbB1 SER 285 HB2 0.07 -0.07 0.09 -0.04 3.95 4.00 1wrbB1 SER 285 HB3 0.09 -0.10 -0.12 -0.04 3.93 3.76 1wrbB1 LEU 286 H 0.07 0.23 -0.19 -0.55 8.37 7.93 1wrbB1 LEU 286 HA 0.04 -0.00 0.45 -0.75 4.35 4.08 1wrbB1 LEU 286 HB2 0.04 0.01 0.04 -0.04 1.64 1.69 1wrbB1 LEU 286 HB3 0.03 -0.09 0.04 -0.04 1.64 1.58 1wrbB1 LEU 286 HG 0.03 0.20 0.10 -0.04 1.64 1.94 1wrbB1 LEU 286 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1wrbB1 LEU 286 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1wrbB1 ASN 287 H 0.03 0.09 0.19 -0.55 8.53 8.29 1wrbB1 ASN 287 HA 0.03 -0.03 0.33 -0.75 4.76 4.33 1wrbB1 ASN 287 HB2 0.03 0.22 -0.04 -0.04 2.88 3.05 1wrbB1 ASN 287 HB3 0.02 -0.05 0.20 -0.04 2.79 2.92 1wrbB1 ASN 287 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 1wrbB1 ASN 287 HD22 0.03 0.10 -0.31 -0.04 7.74 7.52 1wrbB1 THR 288 H 0.04 0.26 -0.01 -0.55 8.28 8.02 1wrbB1 THR 288 HA 0.03 0.12 0.73 -0.75 4.39 4.52 1wrbB1 THR 288 HB 0.05 0.48 -0.17 -0.04 4.32 4.64 1wrbB1 THR 288 HG23 0.06 -0.02 -0.03 -0.04 1.22 1.19 1wrbB1 PRO 289 HA 0.08 0.08 0.51 -0.51 4.44 4.60 1wrbB1 PRO 289 HB2 0.04 0.07 0.01 -0.04 2.28 2.35 1wrbB1 PRO 289 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 1wrbB1 PRO 289 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 1wrbB1 PRO 289 HG3 0.03 -0.01 -0.01 -0.04 2.03 2.00 1wrbB1 PRO 289 HD2 0.02 0.17 0.22 -0.04 3.68 4.05 1wrbB1 PRO 289 HD3 0.03 0.13 0.20 -0.04 3.65 3.96 1wrbB1 LEU 290 H 0.08 0.01 -0.43 -0.55 8.37 7.49 1wrbB1 LEU 290 HA 0.41 0.09 0.41 -0.75 4.35 4.50 1wrbB1 LEU 290 HB2 0.09 0.01 0.05 -0.04 1.64 1.75 1wrbB1 LEU 290 HB3 0.10 0.02 0.01 -0.04 1.64 1.73 1wrbB1 LEU 290 HG 0.10 -0.03 -0.07 -0.04 1.64 1.60 1wrbB1 LEU 290 HD13 0.12 -0.01 -0.39 -0.04 0.93 0.61 1wrbB1 LEU 290 HD23 0.22 -0.00 -0.03 -0.04 0.89 1.04 1wrbB1 ARG 291 H 0.24 0.15 0.29 -0.55 8.46 8.60 1wrbB1 ARG 291 HA -0.00 0.14 0.88 -0.75 4.34 4.61 1wrbB1 ARG 291 HB2 -0.41 0.05 0.21 -0.04 1.90 1.71 1wrbB1 ARG 291 HB3 -0.18 0.07 0.00 -0.04 1.80 1.65 1wrbB1 ARG 291 HG2 0.01 0.07 -0.10 -0.04 1.67 1.61 1wrbB1 ARG 291 HG3 -0.09 0.06 -0.02 -0.04 1.67 1.57 1wrbB1 ARG 291 HD2 -0.06 0.03 0.07 -0.04 3.22 3.22 1wrbB1 ARG 291 HD3 -0.01 0.01 0.07 -0.04 3.22 3.26 1wrbB1 SER 292 H -0.01 0.21 0.17 -0.55 8.46 8.28 1wrbB1 SER 292 HA 0.01 0.20 1.11 -0.75 4.49 5.05 1wrbB1 SER 292 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1wrbB1 SER 292 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 1wrbB1 CYS 293 H 0.00 0.64 0.43 -0.55 8.50 9.03 1wrbB1 CYS 293 HA -0.01 0.18 0.87 -0.75 4.58 4.87 1wrbB1 CYS 293 HB2 -0.02 0.01 -0.01 -0.04 2.97 2.91 1wrbB1 CYS 293 HB3 -0.01 -0.08 -0.01 -0.04 2.97 2.83 1wrbB1 VAL 294 H -0.01 0.26 0.20 -0.55 8.24 8.15 1wrbB1 VAL 294 HA 0.02 0.45 1.05 -0.75 4.13 4.89 1wrbB1 VAL 294 HB 0.06 0.04 -0.14 -0.04 2.12 2.04 1wrbB1 VAL 294 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 1wrbB1 VAL 294 HG23 0.20 -0.03 -0.21 -0.04 0.95 0.87 1wrbB1 VAL 295 H -0.01 0.58 0.39 -0.55 8.24 8.65 1wrbB1 VAL 295 HA -0.29 0.08 0.83 -0.75 4.13 3.99 1wrbB1 VAL 295 HB -0.13 0.06 -0.04 -0.04 2.12 1.97 1wrbB1 VAL 295 HG13 -0.49 -0.03 -0.29 -0.04 0.97 0.11 1wrbB1 VAL 295 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.66 1wrbB1 TYR 296 H -0.51 0.32 0.21 -0.55 8.29 7.75 1wrbB1 TYR 296 HA -0.14 -0.02 0.61 -0.75 4.56 4.25 1wrbB1 TYR 296 HB2 -0.06 -0.06 0.09 -0.04 3.06 2.99 1wrbB1 TYR 296 HB3 -0.08 0.09 -0.09 -0.04 2.98 2.87 1wrbB1 TYR 296 HD2 -0.04 0.19 -0.27 -0.04 7.15 6.99 1wrbB1 TYR 296 HE2 -0.02 0.06 -0.10 -0.04 6.85 6.75 1wrbB1 GLY 297 H 0.09 0.08 0.14 -0.55 8.43 8.19 1wrbB1 GLY 297 HA2 -0.01 0.08 0.40 -0.51 4.01 3.98 1wrbB1 GLY 297 HA3 0.06 0.09 0.36 -0.51 4.01 4.01 1wrbB1 GLY 298 H 0.03 0.18 0.16 -0.55 8.43 8.26 1wrbB1 GLY 298 HA2 0.04 0.06 0.39 -0.51 4.01 3.99 1wrbB1 GLY 298 HA3 0.07 0.09 0.51 -0.51 4.01 4.17 1wrbB1 ALA 299 H -0.01 0.02 -0.92 -0.55 8.40 6.95 1wrbB1 ALA 299 HA -0.14 -0.01 0.32 -0.75 4.34 3.76 1wrbB1 ALA 299 HB3 -0.09 0.02 0.08 -0.04 1.41 1.38 1wrbB1 ASP 300 H -0.06 0.07 0.18 -0.55 8.40 8.04 1wrbB1 ASP 300 HA 0.01 0.31 0.68 -0.75 4.63 4.87 1wrbB1 ASP 300 HB2 -0.01 -0.14 0.10 -0.04 2.71 2.63 1wrbB1 ASP 300 HB3 -0.06 0.09 0.18 -0.04 2.70 2.87 1wrbB1 THR 301 H 0.04 0.02 -0.17 -0.55 8.28 7.61 1wrbB1 THR 301 HA 0.11 0.02 0.32 -0.75 4.39 4.08 1wrbB1 THR 301 HB 0.08 0.34 0.33 -0.04 4.32 5.02 1wrbB1 THR 301 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 1wrbB1 HIS 302 H 0.17 0.14 -1.00 -0.55 8.41 7.18 1wrbB1 HIS 302 HA -0.02 0.17 0.35 -0.75 4.63 4.39 1wrbB1 HIS 302 HB2 -0.01 -0.09 0.01 -0.04 3.26 3.13 1wrbB1 HIS 302 HB3 -0.02 0.06 -0.11 -0.04 3.20 3.09 1wrbB1 HIS 302 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 1wrbB1 HIS 302 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 1wrbB1 SER 303 H 0.06 -0.12 -0.42 -0.55 8.46 7.43 1wrbB1 SER 303 HA 0.01 0.19 0.43 -0.75 4.49 4.37 1wrbB1 SER 303 HB2 -0.00 0.18 0.10 -0.04 3.95 4.19 1wrbB1 SER 303 HB3 -0.09 -0.01 0.12 -0.04 3.93 3.91 1wrbB1 GLN 304 H 0.07 0.19 -0.27 -0.55 8.47 7.91 1wrbB1 GLN 304 HA -0.06 0.05 0.43 -0.75 4.36 4.02 1wrbB1 GLN 304 HB2 -0.15 -0.13 0.13 -0.04 2.15 1.95 1wrbB1 GLN 304 HB3 -0.08 0.22 0.10 -0.04 2.02 2.22 1wrbB1 GLN 304 HG2 -0.18 0.06 0.04 -0.04 2.40 2.28 1wrbB1 GLN 304 HG3 -0.40 0.00 0.13 -0.04 2.39 2.08 1wrbB1 GLN 304 HE21 -0.14 0.00 0.01 -0.04 6.97 6.81 1wrbB1 GLN 304 HE22 -0.13 -0.08 0.06 -0.04 7.69 7.50 1wrbB1 ILE 305 H -0.04 0.18 -0.90 -0.55 8.25 6.94 1wrbB1 ILE 305 HA -0.09 0.13 0.71 -0.75 4.18 4.18 1wrbB1 ILE 305 HB -0.17 0.11 0.09 -0.04 1.89 1.88 1wrbB1 ILE 305 HG12 -0.10 0.04 -0.10 -0.04 1.49 1.28 1wrbB1 ILE 305 HG13 -0.10 0.03 -0.08 -0.04 1.21 1.02 1wrbB1 ILE 305 HG23 -0.12 -0.01 0.11 -0.04 0.93 0.87 1wrbB1 ILE 305 HD13 -0.21 -0.02 -0.03 -0.04 0.88 0.57 1wrbB1 ARG 306 H -0.04 0.37 -0.40 -0.55 8.46 7.84 1wrbB1 ARG 306 HA -0.06 0.21 0.92 -0.75 4.34 4.66 1wrbB1 ARG 306 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 1wrbB1 ARG 306 HB3 -0.01 0.04 0.25 -0.04 1.80 2.04 1wrbB1 ARG 306 HG2 -0.01 -0.14 0.04 -0.04 1.67 1.52 1wrbB1 ARG 306 HG3 -0.03 0.06 -0.08 -0.04 1.67 1.58 1wrbB1 ARG 306 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.18 1wrbB1 ARG 306 HD3 -0.05 0.13 0.13 -0.04 3.22 3.39 1wrbB1 GLU 307 H -0.03 0.15 0.10 -0.55 8.60 8.27 1wrbB1 GLU 307 HA -0.08 0.19 0.62 -0.75 4.29 4.27 1wrbB1 GLU 307 HB2 -0.04 0.05 -0.11 -0.04 2.09 1.95 1wrbB1 GLU 307 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1wrbB1 GLU 307 HG2 0.09 -0.08 -0.08 -0.04 2.34 2.22 1wrbB1 GLU 307 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 1wrbB1 VAL 308 H -0.08 0.04 -0.12 -0.55 8.24 7.53 1wrbB1 VAL 308 HA -0.07 0.01 0.03 -0.75 4.13 3.34 1wrbB1 VAL 308 HB -0.08 -0.12 0.10 -0.04 2.12 1.98 1wrbB1 VAL 308 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 1wrbB1 VAL 308 HG23 -0.10 0.01 0.07 -0.04 0.95 0.89 1wrbB1 GLN 309 H -0.11 -0.01 -0.29 -0.55 8.47 7.51 1wrbB1 GLN 309 HA -0.19 0.02 0.33 -0.75 4.36 3.76 1wrbB1 GLN 309 HB2 -0.08 -0.05 0.01 -0.04 2.15 2.00 1wrbB1 GLN 309 HB3 -0.12 0.09 -0.11 -0.04 2.02 1.83 1wrbB1 GLN 309 HG2 -0.05 -0.05 -0.03 -0.04 2.40 2.23 1wrbB1 GLN 309 HG3 -0.15 0.05 -0.21 -0.04 2.39 2.04 1wrbB1 GLN 309 HE21 0.46 0.03 0.05 -0.04 6.97 7.46 1wrbB1 GLN 309 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1wrbB1 MET 310 H -1.48 0.05 0.12 -0.55 8.47 6.61 1wrbB1 MET 310 HA -1.65 -0.03 0.32 -0.75 4.52 2.41 1wrbB1 MET 310 HB2 -0.27 -0.11 -0.07 -0.04 2.15 1.65 1wrbB1 MET 310 HB3 -0.26 0.19 -0.05 -0.04 2.03 1.87 1wrbB1 MET 310 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.46 1wrbB1 MET 310 HG3 -0.16 0.09 -0.01 -0.04 2.56 2.45 1wrbB1 MET 310 HE3 0.14 0.03 -0.04 -0.04 2.10 2.18 1wrbB1 GLY 311 H -0.66 -0.05 -0.02 -0.55 8.43 7.16 1wrbB1 GLY 311 HA2 -0.14 0.35 0.34 -0.51 4.01 4.05 1wrbB1 GLY 311 HA3 -0.02 -0.13 0.35 -0.51 4.01 3.70 1wrbB1 CYS 312 H -0.13 0.10 0.17 -0.55 8.50 8.09 1wrbB1 CYS 312 HA -0.37 0.10 0.57 -0.75 4.58 4.12 1wrbB1 CYS 312 HB2 -0.08 -0.00 -0.11 -0.04 2.97 2.73 1wrbB1 CYS 312 HB3 -0.11 0.11 -0.17 -0.04 2.97 2.76 1wrbB1 HIS 313 H -0.28 0.51 0.42 -0.55 8.41 8.51 1wrbB1 HIS 313 HA 0.07 0.14 0.82 -0.75 4.63 4.92 1wrbB1 HIS 313 HB2 0.06 -0.05 0.08 -0.04 3.26 3.32 1wrbB1 HIS 313 HB3 0.08 -0.00 0.12 -0.04 3.20 3.36 1wrbB1 HIS 313 HD2 0.07 -0.01 -0.09 -0.04 6.97 6.89 1wrbB1 HIS 313 HE1 0.06 0.24 0.10 -0.04 7.75 8.11 1wrbB1 LEU 314 H 0.06 0.39 0.29 -0.55 8.37 8.56 1wrbB1 LEU 314 HA 0.09 0.17 0.90 -0.75 4.35 4.77 1wrbB1 LEU 314 HB2 0.10 0.04 -0.04 -0.04 1.64 1.70 1wrbB1 LEU 314 HB3 0.07 -0.05 0.15 -0.04 1.64 1.77 1wrbB1 LEU 314 HG 0.08 -0.02 -0.10 -0.04 1.64 1.55 1wrbB1 LEU 314 HD13 0.06 -0.00 -0.36 -0.04 0.93 0.59 1wrbB1 LEU 314 HD23 0.08 0.00 -0.11 -0.04 0.89 0.82 1wrbB1 LEU 315 H 0.06 0.86 0.29 -0.55 8.37 9.04 1wrbB1 LEU 315 HA 0.02 0.17 1.02 -0.75 4.35 4.80 1wrbB1 LEU 315 HB2 0.03 0.06 -0.13 -0.04 1.64 1.56 1wrbB1 LEU 315 HB3 0.03 -0.03 0.11 -0.04 1.64 1.71 1wrbB1 LEU 315 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1wrbB1 LEU 315 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 1wrbB1 LEU 315 HD23 -0.01 -0.05 -0.41 -0.04 0.89 0.37 1wrbB1 VAL 316 H 0.02 0.69 0.33 -0.55 8.24 8.73 1wrbB1 VAL 316 HA 0.01 0.28 1.05 -0.75 4.13 4.72 1wrbB1 VAL 316 HB 0.03 -0.03 0.23 -0.04 2.12 2.31 1wrbB1 VAL 316 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 1wrbB1 VAL 316 HG23 0.05 0.01 -0.17 -0.04 0.95 0.80 1wrbB1 ALA 317 H -0.03 0.72 0.42 -0.55 8.40 8.96 1wrbB1 ALA 317 HA -0.01 0.10 0.66 -0.75 4.34 4.34 1wrbB1 ALA 317 HB3 -0.08 0.01 -0.08 -0.04 1.41 1.22 1wrbB1 THR 318 H -0.07 0.47 0.35 -0.55 8.28 8.48 1wrbB1 THR 318 HA -0.21 0.51 0.75 -0.75 4.39 4.69 1wrbB1 THR 318 HB -0.07 -0.13 0.23 -0.04 4.32 4.31 1wrbB1 THR 318 HG23 -0.26 -0.06 -0.02 -0.04 1.22 0.85 1wrbB1 PRO 319 HA -0.20 0.16 0.38 -0.51 4.44 4.27 1wrbB1 PRO 319 HB2 -0.58 -0.03 0.07 -0.04 2.28 1.69 1wrbB1 PRO 319 HB3 -0.19 0.12 -0.05 -0.04 2.02 1.85 1wrbB1 PRO 319 HG2 -0.64 0.01 0.04 -0.04 2.03 1.40 1wrbB1 PRO 319 HG3 -0.29 0.09 0.03 -0.04 2.03 1.81 1wrbB1 PRO 319 HD2 -1.46 0.02 0.26 -0.04 3.68 2.46 1wrbB1 PRO 319 HD3 -0.47 0.57 0.41 -0.04 3.65 4.12 1wrbB1 GLY 320 H -0.43 0.16 -0.01 -0.55 8.43 7.60 1wrbB1 GLY 320 HA2 0.05 0.11 0.38 -0.51 4.01 4.04 1wrbB1 GLY 320 HA3 0.11 0.07 0.29 -0.51 4.01 3.97 1wrbB1 ARG 321 H -0.13 0.03 -0.36 -0.55 8.46 7.46 1wrbB1 ARG 321 HA -0.13 0.10 0.37 -0.75 4.34 3.93 1wrbB1 ARG 321 HB2 -0.14 -0.15 -0.06 -0.04 1.90 1.51 1wrbB1 ARG 321 HB3 -0.31 0.13 -0.28 -0.04 1.80 1.30 1wrbB1 ARG 321 HG2 -0.13 -0.06 -0.20 -0.04 1.67 1.24 1wrbB1 ARG 321 HG3 -0.22 -0.03 -0.96 -0.04 1.67 0.42 1wrbB1 ARG 321 HD2 -0.55 0.01 -0.09 -0.04 3.22 2.54 1wrbB1 ARG 321 HD3 -0.96 0.05 -0.18 -0.04 3.22 2.09 1wrbB1 LEU 322 H -0.16 0.43 -0.22 -0.55 8.37 7.87 1wrbB1 LEU 322 HA -0.13 0.02 0.28 -0.75 4.35 3.77 1wrbB1 LEU 322 HB2 -0.11 0.01 -0.05 -0.04 1.64 1.46 1wrbB1 LEU 322 HB3 -0.09 0.09 0.09 -0.04 1.64 1.69 1wrbB1 LEU 322 HG -0.02 0.02 -0.34 -0.04 1.64 1.26 1wrbB1 LEU 322 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1wrbB1 LEU 322 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.64 1wrbB1 VAL 323 H -0.04 0.53 -0.14 -0.55 8.24 8.03 1wrbB1 VAL 323 HA 0.01 0.07 0.32 -0.75 4.13 3.78 1wrbB1 VAL 323 HB 0.02 0.06 0.11 -0.04 2.12 2.27 1wrbB1 VAL 323 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 1wrbB1 VAL 323 HG23 -0.00 0.10 0.07 -0.04 0.95 1.07 1wrbB1 ASP 324 H 0.02 0.36 -0.21 -0.55 8.40 8.02 1wrbB1 ASP 324 HA 0.07 0.03 0.38 -0.75 4.63 4.35 1wrbB1 ASP 324 HB2 0.09 0.07 0.12 -0.04 2.71 2.95 1wrbB1 ASP 324 HB3 0.12 -0.01 0.02 -0.04 2.70 2.79 1wrbB1 PHE 325 H 0.20 0.48 -0.25 -0.55 8.34 8.22 1wrbB1 PHE 325 HA -0.03 0.03 0.44 -0.75 4.62 4.30 1wrbB1 PHE 325 HB2 -0.04 0.13 0.12 -0.04 3.15 3.32 1wrbB1 PHE 325 HB3 -0.05 -0.04 -0.05 -0.04 3.06 2.88 1wrbB1 PHE 325 HD2 -0.04 0.00 -0.14 -0.04 7.28 7.06 1wrbB1 PHE 325 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.16 1wrbB1 PHE 325 HZ -0.06 -0.16 -0.02 -0.04 7.32 7.04 1wrbB1 ILE 326 H 0.10 0.47 -0.22 -0.55 8.25 8.06 1wrbB1 ILE 326 HA 0.03 0.26 0.67 -0.75 4.18 4.38 1wrbB1 ILE 326 HB 0.03 0.06 0.18 -0.04 1.89 2.13 1wrbB1 ILE 326 HG12 0.03 0.03 -0.16 -0.04 1.49 1.35 1wrbB1 ILE 326 HG13 0.04 0.22 -0.09 -0.04 1.21 1.34 1wrbB1 ILE 326 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 1wrbB1 ILE 326 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1wrbB1 GLU 327 H 0.05 0.65 0.07 -0.55 8.60 8.82 1wrbB1 GLU 327 HA 0.02 0.05 0.43 -0.75 4.29 4.04 1wrbB1 GLU 327 HB2 0.04 0.06 0.09 -0.04 2.09 2.23 1wrbB1 GLU 327 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1wrbB1 GLU 327 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1wrbB1 GLU 327 HG3 0.03 0.22 -0.01 -0.04 2.34 2.54 1wrbB1 LYS 328 H 0.02 0.20 -0.62 -0.55 8.42 7.46 1wrbB1 LYS 328 HA -0.02 0.16 0.80 -0.75 4.32 4.51 1wrbB1 LYS 328 HB2 -0.06 0.04 0.10 -0.04 1.87 1.91 1wrbB1 LYS 328 HB3 -0.08 -0.02 0.14 -0.04 1.79 1.79 1wrbB1 LYS 328 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1wrbB1 LYS 328 HG3 0.01 0.03 -0.07 -0.04 1.46 1.39 1wrbB1 LYS 328 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 1wrbB1 LYS 328 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1wrbB1 LYS 328 HE2 0.06 -0.01 -0.09 -0.04 2.99 2.91 1wrbB1 LYS 328 HE3 -0.11 0.02 -0.04 -0.04 2.99 2.82 1wrbB1 ASN 329 H -0.01 0.46 -0.39 -0.55 8.53 8.03 1wrbB1 ASN 329 HA -0.03 0.13 0.33 -0.75 4.76 4.44 1wrbB1 ASN 329 HB2 -0.01 -0.01 -0.05 -0.04 2.88 2.77 1wrbB1 ASN 329 HB3 -0.03 0.10 -0.13 -0.04 2.79 2.69 1wrbB1 ASN 329 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1wrbB1 ASN 329 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 1wrbB1 LYS 330 H -0.09 0.45 -0.05 -0.55 8.42 8.18 1wrbB1 LYS 330 HA -0.15 0.26 0.85 -0.75 4.32 4.53 1wrbB1 LYS 330 HB2 -0.32 0.03 0.17 -0.04 1.87 1.70 1wrbB1 LYS 330 HB3 -0.36 -0.11 0.04 -0.04 1.79 1.32 1wrbB1 LYS 330 HG2 -0.48 -0.15 0.06 -0.04 1.46 0.86 1wrbB1 LYS 330 HG3 -0.23 0.10 0.12 -0.04 1.46 1.41 1wrbB1 LYS 330 HD2 -0.14 0.34 -0.26 -0.04 1.69 1.59 1wrbB1 LYS 330 HD3 -0.21 -0.13 -0.03 -0.04 1.68 1.26 1wrbB1 LYS 330 HE2 -0.20 -0.12 0.02 -0.04 2.99 2.65 1wrbB1 LYS 330 HE3 -0.13 0.01 0.02 -0.04 2.99 2.85 1wrbB1 ILE 331 H -0.05 0.34 0.10 -0.55 8.25 8.09 1wrbB1 ILE 331 HA -0.12 0.16 0.95 -0.75 4.18 4.42 1wrbB1 ILE 331 HB 0.07 -0.06 -0.20 -0.04 1.89 1.67 1wrbB1 ILE 331 HG12 0.04 0.09 -0.15 -0.04 1.49 1.42 1wrbB1 ILE 331 HG13 0.11 -0.09 -0.38 -0.04 1.21 0.82 1wrbB1 ILE 331 HG23 0.01 0.00 -0.25 -0.04 0.93 0.65 1wrbB1 ILE 331 HD13 0.23 -0.02 -0.15 -0.04 0.88 0.89 1wrbB1 SER 332 H -0.17 0.81 0.25 -0.55 8.46 8.80 1wrbB1 SER 332 HA -0.00 0.10 0.85 -0.75 4.49 4.69 1wrbB1 SER 332 HB2 -0.13 0.04 -0.18 -0.04 3.95 3.64 1wrbB1 SER 332 HB3 -0.38 0.09 0.01 -0.04 3.93 3.61 1wrbB1 LEU 333 H 0.06 0.21 0.07 -0.55 8.37 8.15 1wrbB1 LEU 333 HA 0.11 0.22 0.69 -0.75 4.35 4.61 1wrbB1 LEU 333 HB2 0.03 0.13 -0.31 -0.04 1.64 1.45 1wrbB1 LEU 333 HB3 0.04 0.07 0.01 -0.04 1.64 1.72 1wrbB1 LEU 333 HG 0.02 -0.05 -0.14 -0.04 1.64 1.43 1wrbB1 LEU 333 HD13 -0.00 0.03 -0.12 -0.04 0.93 0.80 1wrbB1 LEU 333 HD23 0.03 -0.01 -0.36 -0.04 0.89 0.51 1wrbB1 GLU 334 H 0.18 -0.03 -0.22 -0.55 8.60 7.99 1wrbB1 GLU 334 HA -0.02 0.15 0.36 -0.75 4.29 4.03 1wrbB1 GLU 334 HB2 0.38 -0.06 0.01 -0.04 2.09 2.38 1wrbB1 GLU 334 HB3 -0.34 0.03 -0.08 -0.04 1.99 1.56 1wrbB1 GLU 334 HG2 0.03 0.09 0.08 -0.04 2.34 2.49 1wrbB1 GLU 334 HG3 0.16 -0.06 0.03 -0.04 2.34 2.43 1wrbB1 PHE 335 H 0.55 0.06 -0.36 -0.55 8.34 8.03 1wrbB1 PHE 335 HA 0.03 0.17 0.70 -0.75 4.62 4.78 1wrbB1 PHE 335 HB2 0.13 0.08 -0.13 -0.04 3.15 3.18 1wrbB1 PHE 335 HB3 0.05 -0.01 0.06 -0.04 3.06 3.11 1wrbB1 PHE 335 HD2 0.11 -0.01 -0.06 -0.04 7.28 7.27 1wrbB1 PHE 335 HE2 -0.14 -0.03 -0.06 -0.04 7.38 7.11 1wrbB1 PHE 335 HZ -0.17 -0.03 -0.05 -0.04 7.32 7.02 1wrbB1 CYS 336 H 0.15 0.30 -0.43 -0.55 8.50 7.97 1wrbB1 CYS 336 HA 0.14 -0.02 0.62 -0.75 4.58 4.57 1wrbB1 CYS 336 HB2 0.11 -0.05 0.04 -0.04 2.97 3.03 1wrbB1 CYS 336 HB3 0.06 0.08 0.06 -0.04 2.97 3.13 1wrbB1 LYS 337 H 0.08 0.44 0.43 -0.55 8.42 8.82 1wrbB1 LYS 337 HA -0.13 0.14 0.68 -0.75 4.32 4.25 1wrbB1 LYS 337 HB2 -0.30 -0.00 0.25 -0.04 1.87 1.78 1wrbB1 LYS 337 HB3 -0.65 0.03 0.05 -0.04 1.79 1.19 1wrbB1 LYS 337 HG2 -0.10 -0.06 0.04 -0.04 1.46 1.30 1wrbB1 LYS 337 HG3 -0.07 -0.02 -0.09 -0.04 1.46 1.24 1wrbB1 LYS 337 HD2 0.09 0.22 0.24 -0.04 1.69 2.20 1wrbB1 LYS 337 HD3 0.12 -0.08 0.14 -0.04 1.68 1.82 1wrbB1 LYS 337 HE2 0.09 -0.01 0.02 -0.04 2.99 3.06 1wrbB1 LYS 337 HE3 0.14 -0.03 0.07 -0.04 2.99 3.12 1wrbB1 TYR 338 H 0.20 0.45 0.37 -0.55 8.29 8.76 1wrbB1 TYR 338 HA 0.01 0.37 1.17 -0.75 4.56 5.35 1wrbB1 TYR 338 HB2 0.02 -0.18 0.11 -0.04 3.06 2.97 1wrbB1 TYR 338 HB3 0.01 -0.01 0.03 -0.04 2.98 2.98 1wrbB1 TYR 338 HD2 0.02 0.09 0.04 -0.04 7.15 7.26 1wrbB1 TYR 338 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.75 1wrbB1 ILE 339 H 0.08 0.63 0.38 -0.55 8.25 8.79 1wrbB1 ILE 339 HA 0.02 0.27 1.02 -0.75 4.18 4.73 1wrbB1 ILE 339 HB -0.01 0.03 0.09 -0.04 1.89 1.97 1wrbB1 ILE 339 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 1wrbB1 ILE 339 HG13 0.01 0.10 -0.46 -0.04 1.21 0.82 1wrbB1 ILE 339 HG23 -0.05 -0.05 -0.21 -0.04 0.93 0.58 1wrbB1 ILE 339 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.64 1wrbB1 VAL 340 H -0.05 0.72 0.45 -0.55 8.24 8.81 1wrbB1 VAL 340 HA -0.04 0.35 1.19 -0.75 4.13 4.87 1wrbB1 VAL 340 HB -0.37 -0.10 0.16 -0.04 2.12 1.76 1wrbB1 VAL 340 HG13 -0.70 -0.03 -0.21 -0.04 0.97 -0.01 1wrbB1 VAL 340 HG23 -0.16 0.02 -0.21 -0.04 0.95 0.56 1wrbB1 LEU 341 H 0.01 0.71 0.34 -0.55 8.37 8.88 1wrbB1 LEU 341 HA -0.04 0.13 0.93 -0.75 4.35 4.62 1wrbB1 LEU 341 HB2 0.01 0.03 0.30 -0.04 1.64 1.94 1wrbB1 LEU 341 HB3 0.02 -0.13 0.05 -0.04 1.64 1.54 1wrbB1 LEU 341 HG -0.06 -0.00 -0.06 -0.04 1.64 1.48 1wrbB1 LEU 341 HD13 -0.07 0.01 -0.22 -0.04 0.93 0.62 1wrbB1 LEU 341 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1wrbB1 ASP 342 H -0.03 0.75 0.22 -0.55 8.40 8.79 1wrbB1 ASP 342 HA 0.12 0.04 0.80 -0.75 4.63 4.84 1wrbB1 ASP 342 HB2 -0.07 0.08 0.02 -0.04 2.71 2.70 1wrbB1 ASP 342 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 1wrbB1 GLU 343 H 0.15 0.27 0.23 -0.55 8.60 8.70 1wrbB1 GLU 343 HA 0.10 -0.05 0.49 -0.75 4.29 4.08 1wrbB1 GLU 343 HB2 0.06 0.24 0.28 -0.04 2.09 2.63 1wrbB1 GLU 343 HB3 0.07 -0.17 0.31 -0.04 1.99 2.16 1wrbB1 GLU 343 HG2 0.07 0.01 0.05 -0.04 2.34 2.44 1wrbB1 GLU 343 HG3 0.06 0.02 -0.24 -0.04 2.34 2.14 1wrbB1 ALA 344 H 0.11 0.63 0.04 -0.55 8.40 8.63 1wrbB1 ALA 344 HA 0.07 0.06 0.22 -0.75 4.34 3.94 1wrbB1 ALA 344 HB3 0.08 0.06 0.02 -0.04 1.41 1.52 1wrbB1 ASP 345 H 0.10 -0.06 -0.77 -0.55 8.40 7.13 1wrbB1 ASP 345 HA 0.08 0.11 0.34 -0.75 4.63 4.40 1wrbB1 ASP 345 HB2 0.10 -0.10 0.22 -0.04 2.71 2.88 1wrbB1 ASP 345 HB3 0.07 -0.12 0.20 -0.04 2.70 2.81 1wrbB1 ARG 346 H 0.07 0.13 0.10 -0.55 8.46 8.21 1wrbB1 ARG 346 HA 0.05 0.08 0.46 -0.75 4.34 4.17 1wrbB1 ARG 346 HB2 0.07 0.07 0.18 -0.04 1.90 2.18 1wrbB1 ARG 346 HB3 0.06 0.03 0.03 -0.04 1.80 1.88 1wrbB1 ARG 346 HG2 0.05 -0.09 0.09 -0.04 1.67 1.68 1wrbB1 ARG 346 HG3 0.04 -0.01 0.09 -0.04 1.67 1.75 1wrbB1 ARG 346 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1wrbB1 ARG 346 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 1wrbB1 MET 347 H 0.09 0.52 -0.24 -0.55 8.47 8.30 1wrbB1 MET 347 HA 0.31 0.01 0.34 -0.75 4.52 4.43 1wrbB1 MET 347 HB2 0.09 0.12 -0.02 -0.04 2.15 2.29 1wrbB1 MET 347 HB3 0.11 0.08 -0.02 -0.04 2.03 2.16 1wrbB1 MET 347 HG2 0.09 0.03 -0.13 -0.04 2.63 2.58 1wrbB1 MET 347 HG3 0.16 -0.06 -0.04 -0.04 2.56 2.57 1wrbB1 MET 347 HE3 0.01 0.00 -0.20 -0.04 2.10 1.87 1wrbB1 LEU 348 H 0.08 0.60 -0.14 -0.55 8.37 8.37 1wrbB1 LEU 348 HA 0.06 -0.11 0.41 -0.75 4.35 3.96 1wrbB1 LEU 348 HB2 0.05 0.20 0.13 -0.04 1.64 1.98 1wrbB1 LEU 348 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.56 1wrbB1 LEU 348 HG 0.05 -0.03 0.01 -0.04 1.64 1.62 1wrbB1 LEU 348 HD13 0.08 0.00 -0.11 -0.04 0.93 0.86 1wrbB1 LEU 348 HD23 0.05 0.00 -0.13 -0.04 0.89 0.77 1wrbB1 ASP 349 H 0.03 0.30 -0.28 -0.55 8.40 7.90 1wrbB1 ASP 349 HA -0.01 0.06 0.49 -0.75 4.63 4.41 1wrbB1 ASP 349 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 1wrbB1 ASP 349 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 1wrbB1 MET 350 H -0.03 0.40 -0.32 -0.55 8.47 7.97 1wrbB1 MET 350 HA -0.15 0.13 0.71 -0.75 4.52 4.45 1wrbB1 MET 350 HB2 -0.14 0.05 0.14 -0.04 2.15 2.16 1wrbB1 MET 350 HB3 -0.36 -0.05 0.18 -0.04 2.03 1.76 1wrbB1 MET 350 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.57 1wrbB1 MET 350 HG3 0.02 0.17 0.02 -0.04 2.56 2.73 1wrbB1 MET 350 HE3 0.11 -0.01 0.05 -0.04 2.10 2.21 1wrbB1 GLY 351 H -0.12 0.34 -0.47 -0.55 8.43 7.64 1wrbB1 GLY 351 HA2 -0.09 0.05 0.33 -0.51 4.01 3.80 1wrbB1 GLY 351 HA3 -0.20 0.12 0.54 -0.51 4.01 3.96 1wrbB1 PHE 352 H -0.02 0.45 0.02 -0.55 8.34 8.24 1wrbB1 PHE 352 HA 0.00 0.15 0.64 -0.75 4.62 4.65 1wrbB1 PHE 352 HB2 0.00 0.08 -0.05 -0.04 3.15 3.14 1wrbB1 PHE 352 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 1wrbB1 PHE 352 HD2 -0.00 0.00 0.03 -0.04 7.28 7.27 1wrbB1 PHE 352 HE2 -0.00 0.02 0.09 -0.04 7.38 7.45 1wrbB1 PHE 352 HZ -0.00 -0.01 0.08 -0.04 7.32 7.35 1wrbB1 GLU 353 H 0.07 0.14 -0.34 -0.55 8.60 7.92 1wrbB1 GLU 353 HA 0.09 0.05 0.34 -0.75 4.29 4.02 1wrbB1 GLU 353 HB2 0.05 -0.03 0.09 -0.04 2.09 2.17 1wrbB1 GLU 353 HB3 0.05 0.09 0.07 -0.04 1.99 2.16 1wrbB1 GLU 353 HG2 0.10 -0.01 0.00 -0.04 2.34 2.39 1wrbB1 GLU 353 HG3 0.06 0.02 -0.01 -0.04 2.34 2.36 1wrbB1 PRO 354 HA 0.06 0.10 0.38 -0.51 4.44 4.47 1wrbB1 PRO 354 HB2 0.06 -0.01 0.07 -0.04 2.28 2.35 1wrbB1 PRO 354 HB3 0.04 0.08 0.05 -0.04 2.02 2.14 1wrbB1 PRO 354 HG2 0.02 0.10 0.07 -0.04 2.03 2.18 1wrbB1 PRO 354 HG3 0.04 0.06 0.05 -0.04 2.03 2.13 1wrbB1 PRO 354 HD2 0.05 0.30 -0.04 -0.04 3.68 3.94 1wrbB1 PRO 354 HD3 0.04 0.05 0.08 -0.04 3.65 3.78 1wrbB1 GLN 355 H 0.10 0.16 -0.23 -0.55 8.47 7.95 1wrbB1 GLN 355 HA 0.04 0.07 0.36 -0.75 4.36 4.08 1wrbB1 GLN 355 HB2 0.03 -0.00 -0.18 -0.04 2.15 1.96 1wrbB1 GLN 355 HB3 0.06 0.03 0.00 -0.04 2.02 2.07 1wrbB1 GLN 355 HG2 0.28 0.09 0.01 -0.04 2.40 2.74 1wrbB1 GLN 355 HG3 0.32 -0.12 -0.09 -0.04 2.39 2.47 1wrbB1 GLN 355 HE21 0.07 0.06 0.01 -0.04 6.97 7.06 1wrbB1 GLN 355 HE22 0.09 0.00 -0.01 -0.04 7.69 7.74 1wrbB1 ILE 356 H 0.05 0.41 -0.47 -0.55 8.25 7.69 1wrbB1 ILE 356 HA -0.08 0.01 0.47 -0.75 4.18 3.83 1wrbB1 ILE 356 HB 0.00 0.14 0.18 -0.04 1.89 2.17 1wrbB1 ILE 356 HG12 -0.05 -0.06 -0.05 -0.04 1.49 1.30 1wrbB1 ILE 356 HG13 0.04 0.18 -0.01 -0.04 1.21 1.38 1wrbB1 ILE 356 HG23 -0.24 -0.01 -0.19 -0.04 0.93 0.46 1wrbB1 ILE 356 HD13 0.05 -0.06 -0.20 -0.04 0.88 0.63 1wrbB1 ARG 357 H 0.03 0.56 0.02 -0.55 8.46 8.52 1wrbB1 ARG 357 HA -0.03 0.05 0.35 -0.75 4.34 3.96 1wrbB1 ARG 357 HB2 0.19 -0.01 0.10 -0.04 1.90 2.14 1wrbB1 ARG 357 HB3 0.10 0.08 0.14 -0.04 1.80 2.07 1wrbB1 ARG 357 HG2 0.19 0.01 -0.11 -0.04 1.67 1.72 1wrbB1 ARG 357 HG3 0.46 0.02 0.00 -0.04 1.67 2.11 1wrbB1 ARG 357 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.22 1wrbB1 ARG 357 HD3 0.10 0.02 -0.04 -0.04 3.22 3.26 1wrbB1 LYS 358 H 0.02 0.41 -0.20 -0.55 8.42 8.10 1wrbB1 LYS 358 HA 0.03 0.05 0.33 -0.75 4.32 3.96 1wrbB1 LYS 358 HB2 0.03 0.02 0.06 -0.04 1.87 1.93 1wrbB1 LYS 358 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 1wrbB1 LYS 358 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1wrbB1 LYS 358 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1wrbB1 LYS 358 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1wrbB1 LYS 358 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 1wrbB1 LYS 358 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 1wrbB1 LYS 358 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1wrbB1 ILE 359 H -0.04 0.40 -0.29 -0.55 8.25 7.77 1wrbB1 ILE 359 HA -0.03 -0.01 0.34 -0.75 4.18 3.73 1wrbB1 ILE 359 HB -0.10 0.07 0.15 -0.04 1.89 1.97 1wrbB1 ILE 359 HG12 -0.04 -0.08 -0.05 -0.04 1.49 1.28 1wrbB1 ILE 359 HG13 -0.04 0.25 0.15 -0.04 1.21 1.53 1wrbB1 ILE 359 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.63 1wrbB1 ILE 359 HD13 -0.08 -0.06 -0.08 -0.04 0.88 0.62 1wrbB1 ILE 360 H -0.17 0.61 -0.12 -0.55 8.25 8.02 1wrbB1 ILE 360 HA -0.10 0.03 0.29 -0.75 4.18 3.64 1wrbB1 ILE 360 HB -0.34 0.09 0.12 -0.04 1.89 1.71 1wrbB1 ILE 360 HG12 -0.31 -0.09 -0.03 -0.04 1.49 1.02 1wrbB1 ILE 360 HG13 -0.96 -0.06 -0.08 -0.04 1.21 0.07 1wrbB1 ILE 360 HG23 0.10 0.01 -0.24 -0.04 0.93 0.76 1wrbB1 ILE 360 HD13 -0.32 0.00 -0.06 -0.04 0.88 0.46 1wrbB1 GLU 361 H -0.00 0.51 -0.21 -0.55 8.60 8.35 1wrbB1 GLU 361 HA 0.05 0.07 0.38 -0.75 4.29 4.03 1wrbB1 GLU 361 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 1wrbB1 GLU 361 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.91 1wrbB1 GLU 361 HG2 0.10 -0.02 -0.01 -0.04 2.34 2.36 1wrbB1 GLU 361 HG3 0.11 0.22 0.06 -0.04 2.34 2.70 1wrbB1 GLU 362 H 0.00 0.58 -0.15 -0.55 8.60 8.48 1wrbB1 GLU 362 HA 0.01 -0.02 0.33 -0.75 4.29 3.86 1wrbB1 GLU 362 HB2 0.01 0.17 0.14 -0.04 2.09 2.36 1wrbB1 GLU 362 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 1wrbB1 GLU 362 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 1wrbB1 GLU 362 HG3 0.02 -0.07 0.07 -0.04 2.34 2.33 1wrbB1 SER 363 H -0.01 0.34 -0.58 -0.55 8.46 7.67 1wrbB1 SER 363 HA 0.01 0.15 0.67 -0.75 4.49 4.56 1wrbB1 SER 363 HB2 -0.00 0.12 0.07 -0.04 3.95 4.10 1wrbB1 SER 363 HB3 0.01 -0.17 -0.05 -0.04 3.93 3.67 1wrbB1 ASN 364 H 0.00 0.41 -0.35 -0.55 8.53 8.04 1wrbB1 ASN 364 HA -0.02 0.27 0.96 -0.75 4.76 5.22 1wrbB1 ASN 364 HB2 0.01 0.03 -0.10 -0.04 2.88 2.78 1wrbB1 ASN 364 HB3 0.03 -0.07 0.12 -0.04 2.79 2.83 1wrbB1 ASN 364 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 1wrbB1 ASN 364 HD22 0.05 -0.05 0.01 -0.04 7.74 7.71 1wrbB1 MET 365 H -0.02 0.14 -0.20 -0.55 8.47 7.85 1wrbB1 MET 365 HA -0.01 0.03 0.57 -0.75 4.52 4.36 1wrbB1 MET 365 HB2 -0.04 0.10 -0.06 -0.04 2.15 2.12 1wrbB1 MET 365 HB3 -0.01 -0.09 0.11 -0.04 2.03 2.00 1wrbB1 MET 365 HG2 -0.01 -0.10 0.02 -0.04 2.63 2.51 1wrbB1 MET 365 HG3 -0.00 0.03 -0.01 -0.04 2.56 2.53 1wrbB1 MET 365 HE3 -0.10 0.06 -0.02 -0.04 2.10 2.00 1wrbB1 PRO 366 HA -0.04 0.08 0.44 -0.51 4.44 4.41 1wrbB1 PRO 366 HB2 -0.03 -0.03 0.05 -0.04 2.28 2.23 1wrbB1 PRO 366 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 1wrbB1 PRO 366 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.04 1wrbB1 PRO 366 HG3 -0.02 0.06 0.09 -0.04 2.03 2.13 1wrbB1 PRO 366 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 1wrbB1 PRO 366 HD3 -0.01 0.12 0.24 -0.04 3.65 3.96 1wrbB1 SER 367 H -0.05 0.30 0.28 -0.55 8.46 8.45 1wrbB1 SER 367 HA -0.07 -0.01 0.35 -0.75 4.49 4.02 1wrbB1 SER 367 HB2 -0.12 -0.14 0.18 -0.04 3.95 3.83 1wrbB1 SER 367 HB3 -0.11 0.30 -0.09 -0.04 3.93 3.99 1wrbB1 GLY 368 H -0.06 0.15 0.13 -0.55 8.43 8.10 1wrbB1 GLY 368 HA2 -0.04 0.17 0.71 -0.51 4.01 4.34 1wrbB1 GLY 368 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.79 1wrbB1 ILE 369 H -0.07 0.09 -0.29 -0.55 8.25 7.44 1wrbB1 ILE 369 HA -0.04 0.10 0.73 -0.75 4.18 4.21 1wrbB1 ILE 369 HB -0.07 0.08 -0.00 -0.04 1.89 1.86 1wrbB1 ILE 369 HG12 -0.01 0.00 -0.05 -0.04 1.49 1.39 1wrbB1 ILE 369 HG13 -0.07 -0.22 -0.07 -0.04 1.21 0.81 1wrbB1 ILE 369 HG23 -0.06 0.02 -0.31 -0.04 0.93 0.54 1wrbB1 ILE 369 HD13 -0.06 0.08 -0.03 -0.04 0.88 0.82 1wrbB1 ASN 370 H -0.07 0.13 0.12 -0.55 8.53 8.17 1wrbB1 ASN 370 HA -0.08 0.09 0.70 -0.75 4.76 4.71 1wrbB1 ASN 370 HB2 -0.09 -0.05 0.22 -0.04 2.88 2.92 1wrbB1 ASN 370 HB3 -0.09 0.09 0.07 -0.04 2.79 2.81 1wrbB1 ASN 370 HD21 -0.07 -0.04 0.01 -0.04 7.03 6.89 1wrbB1 ASN 370 HD22 -0.07 -0.01 0.07 -0.04 7.74 7.68 1wrbB1 ARG 371 H -0.09 0.16 0.17 -0.55 8.46 8.15 1wrbB1 ARG 371 HA -0.16 0.31 0.69 -0.75 4.34 4.43 1wrbB1 ARG 371 HB2 -0.06 -0.10 0.13 -0.04 1.90 1.83 1wrbB1 ARG 371 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.66 1wrbB1 ARG 371 HG2 -0.05 0.12 0.07 -0.04 1.67 1.76 1wrbB1 ARG 371 HG3 -0.08 -0.08 -0.04 -0.04 1.67 1.43 1wrbB1 ARG 371 HD2 -0.04 -0.11 0.10 -0.04 3.22 3.14 1wrbB1 ARG 371 HD3 -0.05 0.19 0.12 -0.04 3.22 3.43 1wrbB1 GLN 372 H -0.11 0.61 0.36 -0.55 8.47 8.78 1wrbB1 GLN 372 HA 0.02 0.10 0.74 -0.75 4.36 4.47 1wrbB1 GLN 372 HB2 -0.03 0.12 -0.19 -0.04 2.15 2.01 1wrbB1 GLN 372 HB3 0.03 -0.12 0.06 -0.04 2.02 1.95 1wrbB1 GLN 372 HG2 0.11 -0.10 -0.30 -0.04 2.40 2.07 1wrbB1 GLN 372 HG3 0.10 0.08 -0.26 -0.04 2.39 2.26 1wrbB1 GLN 372 HE21 0.08 0.27 0.13 -0.04 6.97 7.41 1wrbB1 GLN 372 HE22 0.10 0.33 -0.15 -0.04 7.69 7.93 1wrbB1 THR 373 H 0.06 0.18 0.18 -0.55 8.28 8.16 1wrbB1 THR 373 HA 0.03 0.29 1.16 -0.75 4.39 5.11 1wrbB1 THR 373 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 1wrbB1 THR 373 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1wrbB1 LEU 374 H 0.02 0.65 0.47 -0.55 8.37 8.97 1wrbB1 LEU 374 HA -0.04 0.18 1.15 -0.75 4.35 4.88 1wrbB1 LEU 374 HB2 0.13 -0.14 0.07 -0.04 1.64 1.66 1wrbB1 LEU 374 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1wrbB1 LEU 374 HG 0.11 0.03 -0.32 -0.04 1.64 1.41 1wrbB1 LEU 374 HD13 0.19 -0.02 -0.10 -0.04 0.93 0.96 1wrbB1 LEU 374 HD23 0.08 0.05 -0.14 -0.04 0.89 0.84 1wrbB1 MET 375 H -0.20 0.80 0.39 -0.55 8.47 8.92 1wrbB1 MET 375 HA 0.03 0.13 1.13 -0.75 4.52 5.06 1wrbB1 MET 375 HB2 -0.07 0.09 0.22 -0.04 2.15 2.35 1wrbB1 MET 375 HB3 0.01 -0.10 0.02 -0.04 2.03 1.93 1wrbB1 MET 375 HG2 0.01 -0.06 0.03 -0.04 2.63 2.57 1wrbB1 MET 375 HG3 -0.02 0.06 -0.38 -0.04 2.56 2.18 1wrbB1 MET 375 HE3 0.06 -0.04 -0.10 -0.04 2.10 1.98 1wrbB1 PHE 376 H 0.24 0.57 0.41 -0.55 8.34 9.01 1wrbB1 PHE 376 HA 0.06 0.44 1.08 -0.75 4.62 5.45 1wrbB1 PHE 376 HB2 0.07 -0.18 0.23 -0.04 3.15 3.24 1wrbB1 PHE 376 HB3 0.09 -0.01 0.08 -0.04 3.06 3.18 1wrbB1 PHE 376 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 1wrbB1 PHE 376 HE2 0.02 0.03 -0.17 -0.04 7.38 7.22 1wrbB1 PHE 376 HZ 0.26 0.10 -0.21 -0.04 7.32 7.44 1wrbB1 SER 377 H 0.14 0.78 0.45 -0.55 8.46 9.29 1wrbB1 SER 377 HA 0.14 -0.20 0.82 -0.75 4.49 4.50 1wrbB1 SER 377 HB2 0.14 -0.00 -0.23 -0.04 3.95 3.82 1wrbB1 SER 377 HB3 0.19 0.20 0.01 -0.04 3.93 4.29 1wrbB1 ALA 378 H 0.10 0.01 0.20 -0.55 8.40 8.16 1wrbB1 ALA 378 HA 0.08 0.10 0.22 -0.75 4.34 3.98 1wrbB1 ALA 378 HB3 0.07 -0.01 0.11 -0.04 1.41 1.53 1wrbB1 THR 379 H 0.12 -0.02 -0.14 -0.55 8.28 7.68 1wrbB1 THR 379 HA 0.13 0.28 0.83 -0.75 4.39 4.88 1wrbB1 THR 379 HB 0.09 0.00 0.02 -0.04 4.32 4.40 1wrbB1 THR 379 HG23 0.06 0.01 -0.17 -0.04 1.22 1.08 1wrbB1 PHE 380 H 0.23 0.17 -0.02 -0.55 8.34 8.17 1wrbB1 PHE 380 HA 0.07 0.17 0.83 -0.75 4.62 4.94 1wrbB1 PHE 380 HB2 0.19 0.03 -0.19 -0.04 3.15 3.14 1wrbB1 PHE 380 HB3 0.13 0.01 0.11 -0.04 3.06 3.27 1wrbB1 PHE 380 HD2 0.09 0.00 -0.05 -0.04 7.28 7.28 1wrbB1 PHE 380 HE2 -0.25 0.02 -0.13 -0.04 7.38 6.98 1wrbB1 PHE 380 HZ -0.35 0.05 -0.06 -0.04 7.32 6.92 1wrbB1 PRO 381 HA -0.05 0.17 0.43 -0.51 4.44 4.48 1wrbB1 PRO 381 HB2 -0.04 -0.13 -0.02 -0.04 2.28 2.05 1wrbB1 PRO 381 HB3 -0.01 0.11 0.11 -0.04 2.02 2.18 1wrbB1 PRO 381 HG2 0.03 0.08 -0.03 -0.04 2.03 2.06 1wrbB1 PRO 381 HG3 0.04 0.07 -0.04 -0.04 2.03 2.06 1wrbB1 PRO 381 HD2 0.02 0.05 -0.03 -0.04 3.68 3.68 1wrbB1 PRO 381 HD3 0.11 0.06 -0.88 -0.04 3.65 2.90 1wrbB1 LYS 382 H -0.08 0.19 0.16 -0.55 8.42 8.14 1wrbB1 LYS 382 HA -0.17 0.15 0.36 -0.75 4.32 3.90 1wrbB1 LYS 382 HB2 -0.06 0.01 0.17 -0.04 1.87 1.95 1wrbB1 LYS 382 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 1wrbB1 LYS 382 HG2 -0.08 0.01 0.01 -0.04 1.46 1.37 1wrbB1 LYS 382 HG3 -0.07 0.04 0.05 -0.04 1.46 1.44 1wrbB1 LYS 382 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 1wrbB1 LYS 382 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 1wrbB1 LYS 382 HE2 -0.02 0.04 0.00 -0.04 2.99 2.96 1wrbB1 LYS 382 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1wrbB1 GLU 383 H -0.06 0.06 -0.19 -0.55 8.60 7.86 1wrbB1 GLU 383 HA -0.05 0.13 0.32 -0.75 4.29 3.94 1wrbB1 GLU 383 HB2 -0.01 0.06 -0.00 -0.04 2.09 2.09 1wrbB1 GLU 383 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1wrbB1 GLU 383 HG2 -0.03 -0.14 -0.05 -0.04 2.34 2.09 1wrbB1 GLU 383 HG3 -0.01 0.06 -0.21 -0.04 2.34 2.14 1wrbB1 ILE 384 H -0.11 0.16 -0.40 -0.55 8.25 7.35 1wrbB1 ILE 384 HA 0.00 0.07 0.46 -0.75 4.18 3.96 1wrbB1 ILE 384 HB -0.10 0.10 -0.02 -0.04 1.89 1.83 1wrbB1 ILE 384 HG12 0.01 -0.09 -0.07 -0.04 1.49 1.30 1wrbB1 ILE 384 HG13 0.10 0.04 -0.07 -0.04 1.21 1.24 1wrbB1 ILE 384 HG23 0.23 0.02 -0.15 -0.04 0.93 0.99 1wrbB1 ILE 384 HD13 0.06 0.02 -0.22 -0.04 0.88 0.70 1wrbB1 GLN 385 H -0.44 0.52 -0.16 -0.55 8.47 7.84 1wrbB1 GLN 385 HA -0.41 0.03 0.30 -0.75 4.36 3.52 1wrbB1 GLN 385 HB2 -0.30 0.15 0.13 -0.04 2.15 2.09 1wrbB1 GLN 385 HB3 -0.24 0.00 -0.04 -0.04 2.02 1.71 1wrbB1 GLN 385 HG2 -0.78 -0.00 -0.02 -0.04 2.40 1.56 1wrbB1 GLN 385 HG3 -1.51 0.04 -0.09 -0.04 2.39 0.78 1wrbB1 GLN 385 HE21 -0.15 -0.11 -0.09 -0.04 6.97 6.57 1wrbB1 GLN 385 HE22 -0.44 0.46 -0.13 -0.04 7.69 7.55 1wrbB1 LYS 386 H -0.12 0.36 -0.43 -0.55 8.42 7.67 1wrbB1 LYS 386 HA -0.06 0.07 0.42 -0.75 4.32 3.99 1wrbB1 LYS 386 HB2 -0.04 0.10 0.07 -0.04 1.87 1.96 1wrbB1 LYS 386 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.68 1wrbB1 LYS 386 HG2 -0.06 -0.00 -0.03 -0.04 1.46 1.32 1wrbB1 LYS 386 HG3 -0.07 0.15 -0.01 -0.04 1.46 1.49 1wrbB1 LYS 386 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1wrbB1 LYS 386 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 1wrbB1 LYS 386 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1wrbB1 LYS 386 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 1wrbB1 LEU 387 H -0.01 0.26 -0.25 -0.55 8.37 7.81 1wrbB1 LEU 387 HA 0.12 0.04 0.37 -0.75 4.35 4.13 1wrbB1 LEU 387 HB2 0.05 0.04 0.22 -0.04 1.64 1.91 1wrbB1 LEU 387 HB3 0.08 0.01 0.04 -0.04 1.64 1.72 1wrbB1 LEU 387 HG 0.13 -0.04 -0.00 -0.04 1.64 1.69 1wrbB1 LEU 387 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1wrbB1 LEU 387 HD23 0.30 0.01 -0.06 -0.04 0.89 1.10 1wrbB1 ALA 388 H 0.01 0.56 -0.07 -0.55 8.40 8.35 1wrbB1 ALA 388 HA -0.10 0.02 0.32 -0.75 4.34 3.83 1wrbB1 ALA 388 HB3 -0.24 0.01 -0.00 -0.04 1.41 1.14 1wrbB1 ALA 389 H -0.02 0.44 -0.18 -0.55 8.40 8.10 1wrbB1 ALA 389 HA 0.14 0.03 0.34 -0.75 4.34 4.10 1wrbB1 ALA 389 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1wrbB1 ASP 390 H -0.09 0.38 -0.42 -0.55 8.40 7.72 1wrbB1 ASP 390 HA -0.26 -0.01 0.46 -0.75 4.63 4.06 1wrbB1 ASP 390 HB2 -0.26 0.09 0.24 -0.04 2.71 2.73 1wrbB1 ASP 390 HB3 -1.29 -0.08 -0.04 -0.04 2.70 1.26 1wrbB1 PHE 391 H 0.06 0.41 -0.07 -0.55 8.34 8.19 1wrbB1 PHE 391 HA 0.03 0.29 1.08 -0.75 4.62 5.27 1wrbB1 PHE 391 HB2 -0.01 -0.05 -0.04 -0.04 3.15 3.01 1wrbB1 PHE 391 HB3 0.01 -0.00 0.08 -0.04 3.06 3.11 1wrbB1 PHE 391 HD2 0.00 0.11 -0.05 -0.04 7.28 7.31 1wrbB1 PHE 391 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 1wrbB1 PHE 391 HZ 0.01 -0.10 -0.04 -0.04 7.32 7.15 1wrbB1 LEU 392 H 0.04 0.76 0.10 -0.55 8.37 8.73 1wrbB1 LEU 392 HA 0.13 0.15 0.93 -0.75 4.35 4.80 1wrbB1 LEU 392 HB2 -0.50 0.05 -0.04 -0.04 1.64 1.11 1wrbB1 LEU 392 HB3 -0.05 -0.06 -0.12 -0.04 1.64 1.36 1wrbB1 LEU 392 HG -0.12 -0.04 -0.06 -0.04 1.64 1.38 1wrbB1 LEU 392 HD13 -0.40 -0.05 -0.23 -0.04 0.93 0.21 1wrbB1 LEU 392 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 1wrbB1 TYR 393 H 0.31 0.18 0.11 -0.55 8.29 8.34 1wrbB1 TYR 393 HA 0.14 0.13 0.85 -0.75 4.56 4.93 1wrbB1 TYR 393 HB2 0.08 0.07 -0.04 -0.04 3.06 3.13 1wrbB1 TYR 393 HB3 0.11 0.02 0.14 -0.04 2.98 3.21 1wrbB1 TYR 393 HD2 0.08 0.03 -0.06 -0.04 7.15 7.16 1wrbB1 TYR 393 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 1wrbB1 ASN 394 H -0.22 0.16 0.11 -0.55 8.53 8.03 1wrbB1 ASN 394 HA -0.16 -0.03 0.34 -0.75 4.76 4.16 1wrbB1 ASN 394 HB2 -0.23 0.11 -0.06 -0.04 2.88 2.66 1wrbB1 ASN 394 HB3 -0.09 -0.03 0.16 -0.04 2.79 2.79 1wrbB1 ASN 394 HD21 -0.82 -0.01 0.01 -0.04 7.03 6.17 1wrbB1 ASN 394 HD22 -1.13 0.07 -0.04 -0.04 7.74 6.60 1wrbB1 TYR 395 H -0.10 -0.02 -0.33 -0.55 8.29 7.28 1wrbB1 TYR 395 HA 0.09 0.38 0.70 -0.75 4.56 4.97 1wrbB1 TYR 395 HB2 0.06 -0.04 -0.30 -0.04 3.06 2.75 1wrbB1 TYR 395 HB3 0.09 -0.02 -0.31 -0.04 2.98 2.70 1wrbB1 TYR 395 HD2 0.08 0.02 -0.55 -0.04 7.15 6.66 1wrbB1 TYR 395 HE2 -0.01 0.04 -0.17 -0.04 6.85 6.67 1wrbB1 ILE 396 H 0.18 0.47 0.19 -0.55 8.25 8.54 1wrbB1 ILE 396 HA 0.03 0.14 0.64 -0.75 4.18 4.24 1wrbB1 ILE 396 HB 0.02 -0.12 0.12 -0.04 1.89 1.88 1wrbB1 ILE 396 HG12 -0.06 0.04 -0.07 -0.04 1.49 1.36 1wrbB1 ILE 396 HG13 0.05 0.14 0.17 -0.04 1.21 1.53 1wrbB1 ILE 396 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.65 1wrbB1 ILE 396 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1wrbB1 PHE 397 H 0.16 0.75 0.27 -0.55 8.34 8.97 1wrbB1 PHE 397 HA 0.02 0.17 0.91 -0.75 4.62 4.97 1wrbB1 PHE 397 HB2 0.13 -0.05 0.04 -0.04 3.15 3.22 1wrbB1 PHE 397 HB3 -0.03 0.09 0.25 -0.04 3.06 3.33 1wrbB1 PHE 397 HD2 -0.14 0.05 0.01 -0.04 7.28 7.16 1wrbB1 PHE 397 HE2 -0.67 -0.05 -0.12 -0.04 7.38 6.49 1wrbB1 PHE 397 HZ -0.63 -0.06 -0.10 -0.04 7.32 6.48 1wrbB1 MET 398 H -0.26 0.66 0.38 -0.55 8.47 8.71 1wrbB1 MET 398 HA -0.38 0.46 1.16 -0.75 4.52 5.00 1wrbB1 MET 398 HB2 -0.14 -0.02 -0.02 -0.04 2.15 1.93 1wrbB1 MET 398 HB3 -0.12 0.03 -0.18 -0.04 2.03 1.72 1wrbB1 MET 398 HG2 -0.12 0.10 -0.06 -0.04 2.63 2.51 1wrbB1 MET 398 HG3 -0.12 -0.18 -0.06 -0.04 2.56 2.16 1wrbB1 MET 398 HE3 -0.03 -0.04 -0.19 -0.04 2.10 1.81 1wrbB1 THR 399 H -0.32 0.49 0.37 -0.55 8.28 8.27 1wrbB1 THR 399 HA -0.22 0.13 1.11 -0.75 4.39 4.65 1wrbB1 THR 399 HB -0.14 0.05 0.04 -0.04 4.32 4.23 1wrbB1 THR 399 HG23 -0.57 0.00 -0.15 -0.04 1.22 0.46 1wrbB1 VAL 400 H -0.06 0.73 0.34 -0.55 8.24 8.70 1wrbB1 VAL 400 HA -0.04 0.23 1.07 -0.75 4.13 4.63 1wrbB1 VAL 400 HB 0.00 -0.07 0.22 -0.04 2.12 2.23 1wrbB1 VAL 400 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 1wrbB1 VAL 400 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 1wrbB1 GLY 401 H -0.02 0.74 0.21 -0.55 8.43 8.81 1wrbB1 GLY 401 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 1wrbB1 GLY 401 HA3 -0.00 0.06 0.62 -0.51 4.01 4.18 1wrbB1 ARG 402 H 0.01 0.14 0.10 -0.55 8.46 8.15 1wrbB1 ARG 402 HA 0.02 0.03 0.19 -0.75 4.34 3.82 1wrbB1 ARG 402 HB2 0.01 0.30 0.50 -0.04 1.90 2.66 1wrbB1 ARG 402 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 1wrbB1 ARG 402 HG2 0.03 -0.07 -0.07 -0.04 1.67 1.52 1wrbB1 ARG 402 HG3 0.01 0.09 -0.54 -0.04 1.67 1.19 1wrbB1 ARG 402 HD2 0.02 0.06 -0.02 -0.04 3.22 3.24 1wrbB1 ARG 402 HD3 0.05 -0.07 -0.00 -0.04 3.22 3.16