============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 10 0.900 4.408 36.562 -8.556 -99.200 -91.000 TRP 19 1.040 11.775 38.621 3.226 -99.200 -91.000 TRP6 19 1.020 12.122 36.356 3.802 -99.200 -91.000 HIS 29 0.900 10.716 28.495 18.021 -99.200 -91.000 HIS 38 0.900 24.880 19.708 16.941 -99.200 -91.000 TRP 39 1.040 16.491 18.546 18.099 -99.200 -91.000 TRP6 39 1.020 15.080 16.677 18.382 -99.200 -91.000 PHE 45 1.000 16.525 8.451 24.212 -99.200 -91.000 PHE 59 1.000 1.287 15.315 38.595 -99.200 -91.000 HIS 61 0.900 10.906 11.360 37.296 -99.200 -91.000 PHE 62 1.000 5.867 13.340 32.252 -99.200 -91.000 PHE 76 1.000 7.139 33.197 20.322 -99.200 -91.000 PHE 83 1.000 2.150 39.020 25.136 -99.200 -91.000 TYR 110 0.840 7.451 10.849 16.675 -99.200 -91.000 PHE 143 1.000 4.568 10.499 22.113 -99.200 -91.000 PHE 152 1.000 2.239 19.354 7.523 -99.200 -91.000 TYR 183 0.840 -0.961 43.641 17.254 -99.200 -91.000 PHE 187 1.000 2.818 37.668 14.426 -99.200 -91.000 PHE 191 1.000 3.131 29.827 9.132 -99.200 -91.000 HIS 193 0.900 2.719 37.336 1.514 -99.200 -91.000 TYR 194 0.840 9.950 31.269 5.990 -99.200 -91.000 TYR 197 0.840 12.399 32.146 0.974 -99.200 -91.000 HIS 200 0.900 7.729 23.559 3.404 -99.200 -91.000 HIS 201 0.900 9.505 20.728 -4.216 -99.200 -91.000 HIS 204 0.900 -4.437 21.316 -2.311 -99.200 -91.000 PHE 205 1.000 4.035 23.088 4.006 -99.200 -91.000 TRP 206 1.040 -2.017 29.116 3.938 -99.200 -91.000 TRP6 206 1.020 -0.646 29.715 5.761 -99.200 -91.000 HIS 222 0.900 -2.867 20.899 29.978 -99.200 -91.000 PHE 226 1.000 -5.181 22.254 36.239 -99.200 -91.000 HIS 228 0.900 -11.212 13.741 33.774 -99.200 -91.000 PHE 238 1.000 -1.771 19.522 39.819 -99.200 -91.000 PHE 242 1.000 0.082 22.411 35.475 -99.200 -91.000 PHE 246 1.000 -1.529 25.002 31.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3imyA1 MET 201 HA -0.00 -0.04 0.13 -0.75 4.52 3.86 3imyA1 MET 201 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 3imyA1 MET 201 HB3 -0.02 0.02 0.05 -0.04 2.03 2.04 3imyA1 MET 201 HG2 -0.03 0.05 0.04 -0.04 2.63 2.65 3imyA1 MET 201 HG3 -0.02 -0.12 0.09 -0.04 2.56 2.48 3imyA1 MET 201 HE3 -0.02 0.01 0.01 -0.04 2.10 2.07 3imyA1 GLU 202 H 0.01 0.19 0.11 -0.55 8.60 8.36 3imyA1 GLU 202 HA 0.02 0.12 0.20 -0.75 4.29 3.88 3imyA1 GLU 202 HB2 0.04 0.06 0.14 -0.04 2.09 2.29 3imyA1 GLU 202 HB3 0.03 -0.08 0.17 -0.04 1.99 2.07 3imyA1 GLU 202 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 3imyA1 GLU 202 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.22 3imyA1 GLU 203 H 0.02 0.12 0.07 -0.55 8.60 8.26 3imyA1 GLU 203 HA 0.02 0.09 0.31 -0.75 4.29 3.96 3imyA1 GLU 203 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3imyA1 GLU 203 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 3imyA1 GLU 203 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 3imyA1 GLU 203 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 3imyA1 LEU 204 H 0.01 0.08 -0.42 -0.55 8.37 7.49 3imyA1 LEU 204 HA 0.01 0.07 0.39 -0.75 4.35 4.07 3imyA1 LEU 204 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 3imyA1 LEU 204 HB3 -0.00 0.10 0.01 -0.04 1.64 1.70 3imyA1 LEU 204 HG -0.00 0.02 -0.10 -0.04 1.64 1.51 3imyA1 LEU 204 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 3imyA1 LEU 204 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 3imyA1 GLN 205 H 0.00 0.41 -0.04 -0.55 8.47 8.29 3imyA1 GLN 205 HA -0.00 -0.03 0.46 -0.75 4.36 4.03 3imyA1 GLN 205 HB2 -0.01 0.24 0.22 -0.04 2.15 2.56 3imyA1 GLN 205 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 3imyA1 GLN 205 HG2 0.06 -0.00 -0.02 -0.04 2.40 2.39 3imyA1 GLN 205 HG3 -0.11 -0.06 0.07 -0.04 2.39 2.25 3imyA1 GLN 205 HE21 -0.09 -0.02 -0.03 -0.04 6.97 6.80 3imyA1 GLN 205 HE22 -0.25 -0.02 -0.04 -0.04 7.69 7.34 3imyA1 LYS 206 H 0.03 0.45 -0.15 -0.55 8.42 8.20 3imyA1 LYS 206 HA 0.04 0.17 0.46 -0.75 4.32 4.23 3imyA1 LYS 206 HB2 0.03 0.04 0.17 -0.04 1.87 2.06 3imyA1 LYS 206 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.76 3imyA1 LYS 206 HG2 0.03 0.02 0.02 -0.04 1.46 1.50 3imyA1 LYS 206 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 3imyA1 LYS 206 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 3imyA1 LYS 206 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 3imyA1 LYS 206 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3imyA1 LYS 206 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 3imyA1 SER 207 H 0.03 0.51 0.04 -0.55 8.46 8.49 3imyA1 SER 207 HA 0.03 -0.04 0.23 -0.75 4.49 3.96 3imyA1 SER 207 HB2 0.02 -0.07 0.07 -0.04 3.95 3.92 3imyA1 SER 207 HB3 0.02 0.07 0.18 -0.04 3.93 4.16 3imyA1 ILE 208 H 0.03 0.43 -0.31 -0.55 8.25 7.85 3imyA1 ILE 208 HA 0.02 -0.04 0.51 -0.75 4.18 3.93 3imyA1 ILE 208 HB 0.04 -0.04 0.17 -0.04 1.89 2.03 3imyA1 ILE 208 HG12 0.01 -0.08 0.04 -0.04 1.49 1.42 3imyA1 ILE 208 HG13 0.01 0.49 0.14 -0.04 1.21 1.81 3imyA1 ILE 208 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.87 3imyA1 ILE 208 HD13 -0.00 -0.05 -0.02 -0.04 0.88 0.77 3imyA1 GLY 209 H 0.06 0.31 0.19 -0.55 8.43 8.45 3imyA1 GLY 209 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 3imyA1 GLY 209 HA3 0.03 0.07 0.88 -0.51 4.01 4.48 3imyA1 HIS 210 H 0.13 0.20 0.28 -0.55 8.41 8.47 3imyA1 HIS 210 HA -0.00 0.03 0.62 -0.75 4.63 4.53 3imyA1 HIS 210 HB2 -0.01 -0.03 0.14 -0.04 3.26 3.33 3imyA1 HIS 210 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.19 3imyA1 HIS 210 HD2 -0.04 -0.06 -0.27 -0.04 6.97 6.55 3imyA1 HIS 210 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3imyA1 LYS 211 H -0.27 0.16 0.10 -0.55 8.42 7.85 3imyA1 LYS 211 HA -0.02 0.18 0.83 -0.75 4.32 4.55 3imyA1 LYS 211 HB2 -0.10 -0.01 0.20 -0.04 1.87 1.92 3imyA1 LYS 211 HB3 -0.04 -0.01 0.07 -0.04 1.79 1.76 3imyA1 LYS 211 HG2 -0.03 0.10 -0.12 -0.04 1.46 1.37 3imyA1 LYS 211 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 3imyA1 LYS 211 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 3imyA1 LYS 211 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3imyA1 LYS 211 HE2 0.00 0.09 0.04 -0.04 2.99 3.08 3imyA1 LYS 211 HE3 0.01 0.07 -0.19 -0.04 2.99 2.84 3imyA1 PRO 212 HA 0.06 -0.04 0.22 -0.51 4.44 4.18 3imyA1 PRO 212 HB2 -0.56 0.00 -0.03 -0.04 2.28 1.65 3imyA1 PRO 212 HB3 -0.15 -0.01 0.01 -0.04 2.02 1.83 3imyA1 PRO 212 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 3imyA1 PRO 212 HG3 0.04 0.03 -0.06 -0.04 2.03 2.00 3imyA1 PRO 212 HD2 0.02 0.04 0.09 -0.04 3.68 3.79 3imyA1 PRO 212 HD3 0.03 0.52 0.20 -0.04 3.65 4.37 3imyA1 GLU 213 H -0.02 0.05 0.15 -0.55 8.60 8.24 3imyA1 GLU 213 HA -0.00 0.31 0.85 -0.75 4.29 4.69 3imyA1 GLU 213 HB2 0.10 -0.06 0.06 -0.04 2.09 2.15 3imyA1 GLU 213 HB3 0.14 0.03 0.15 -0.04 1.99 2.27 3imyA1 GLU 213 HG2 0.09 0.07 -0.16 -0.04 2.34 2.30 3imyA1 GLU 213 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 3imyA1 PRO 214 HA -0.18 -0.04 0.35 -0.51 4.44 4.06 3imyA1 PRO 214 HB2 -2.67 0.03 -0.01 -0.04 2.28 -0.42 3imyA1 PRO 214 HB3 -1.03 -0.04 -0.05 -0.04 2.02 0.86 3imyA1 PRO 214 HG2 -1.67 0.04 -0.01 -0.04 2.03 0.35 3imyA1 PRO 214 HG3 -0.46 0.04 -0.20 -0.04 2.03 1.36 3imyA1 PRO 214 HD2 -0.15 0.09 0.13 -0.04 3.68 3.72 3imyA1 PRO 214 HD3 -0.09 0.44 0.01 -0.04 3.65 3.98 3imyA1 THR 215 H -0.07 0.05 0.18 -0.55 8.28 7.89 3imyA1 THR 215 HA 0.05 0.24 0.65 -0.75 4.39 4.58 3imyA1 THR 215 HB 0.03 -0.01 0.22 -0.04 4.32 4.52 3imyA1 THR 215 HG23 -0.01 0.06 0.09 -0.04 1.22 1.32 3imyA1 ASP 216 H 0.11 0.21 0.17 -0.55 8.40 8.33 3imyA1 ASP 216 HA 0.29 0.16 0.44 -0.75 4.63 4.77 3imyA1 ASP 216 HB2 0.07 -0.03 0.13 -0.04 2.71 2.84 3imyA1 ASP 216 HB3 0.08 0.06 0.03 -0.04 2.70 2.83 3imyA1 GLU 217 H 0.06 0.07 -0.12 -0.55 8.60 8.06 3imyA1 GLU 217 HA 0.04 0.16 0.49 -0.75 4.29 4.22 3imyA1 GLU 217 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 3imyA1 GLU 217 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 3imyA1 GLU 217 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 3imyA1 GLU 217 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3imyA1 GLU 218 H -0.00 0.01 -0.17 -0.55 8.60 7.89 3imyA1 GLU 218 HA -0.05 0.09 0.41 -0.75 4.29 3.98 3imyA1 GLU 218 HB2 -0.14 -0.05 0.15 -0.04 2.09 2.00 3imyA1 GLU 218 HB3 -0.17 0.07 0.07 -0.04 1.99 1.92 3imyA1 GLU 218 HG2 -0.05 0.09 0.04 -0.04 2.34 2.38 3imyA1 GLU 218 HG3 -0.01 -0.08 0.06 -0.04 2.34 2.27 3imyA1 TRP 219 H 0.12 0.53 -0.36 -0.55 7.97 7.72 3imyA1 TRP 219 HA 0.02 0.04 0.42 -0.75 4.62 4.34 3imyA1 TRP 219 HB2 -0.01 0.05 0.11 -0.04 3.23 3.34 3imyA1 TRP 219 HB3 -0.01 -0.02 -0.03 -0.04 3.23 3.13 3imyA1 TRP 219 HD1 -0.02 -0.07 -0.39 -0.04 7.22 6.69 3imyA1 TRP 219 HE1 -0.10 0.08 -0.04 -0.04 10.20 10.11 3imyA1 TRP 219 HE3 0.01 -0.06 0.05 -0.04 7.59 7.55 3imyA1 TRP 219 HZ2 -0.75 0.04 0.01 -0.04 7.44 6.69 3imyA1 TRP 219 HZ3 0.20 -0.03 -0.01 -0.04 7.13 7.25 3imyA1 TRP 219 HH2 -0.98 0.04 0.00 -0.04 7.19 6.21 3imyA1 GLU 220 H 0.16 0.37 -0.32 -0.55 8.60 8.27 3imyA1 GLU 220 HA 0.11 0.03 0.42 -0.75 4.29 4.09 3imyA1 GLU 220 HB2 0.08 0.14 0.27 -0.04 2.09 2.54 3imyA1 GLU 220 HB3 0.04 0.03 0.12 -0.04 1.99 2.13 3imyA1 GLU 220 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 3imyA1 GLU 220 HG3 0.05 -0.02 0.06 -0.04 2.34 2.40 3imyA1 LEU 221 H 0.03 0.52 -0.02 -0.55 8.37 8.36 3imyA1 LEU 221 HA 0.01 0.03 0.44 -0.75 4.35 4.08 3imyA1 LEU 221 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 3imyA1 LEU 221 HB3 -0.04 0.10 0.15 -0.04 1.64 1.81 3imyA1 LEU 221 HG 0.00 -0.00 -0.19 -0.04 1.64 1.41 3imyA1 LEU 221 HD13 -0.15 -0.01 0.04 -0.04 0.93 0.78 3imyA1 LEU 221 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.39 3imyA1 ILE 222 H 0.05 0.58 -0.26 -0.55 8.25 8.07 3imyA1 ILE 222 HA 0.01 -0.01 0.39 -0.75 4.18 3.81 3imyA1 ILE 222 HB 0.16 0.12 0.20 -0.04 1.89 2.33 3imyA1 ILE 222 HG12 -0.17 -0.05 -0.02 -0.04 1.49 1.21 3imyA1 ILE 222 HG13 -0.08 -0.01 0.04 -0.04 1.21 1.12 3imyA1 ILE 222 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.78 3imyA1 ILE 222 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.28 3imyA1 LYS 223 H 0.13 0.50 -0.22 -0.55 8.42 8.27 3imyA1 LYS 223 HA 0.08 -0.03 0.50 -0.75 4.32 4.13 3imyA1 LYS 223 HB2 0.10 -0.05 0.10 -0.04 1.87 1.97 3imyA1 LYS 223 HB3 0.10 0.16 0.22 -0.04 1.79 2.22 3imyA1 LYS 223 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.36 3imyA1 LYS 223 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 3imyA1 LYS 223 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3imyA1 LYS 223 HD3 0.04 0.12 -0.20 -0.04 1.68 1.60 3imyA1 LYS 223 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 3imyA1 LYS 223 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3imyA1 THR 224 H 0.05 0.53 -0.06 -0.55 8.28 8.26 3imyA1 THR 224 HA 0.02 0.03 0.50 -0.75 4.39 4.19 3imyA1 THR 224 HB 0.03 0.08 0.26 -0.04 4.32 4.65 3imyA1 THR 224 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 3imyA1 VAL 225 H 0.07 0.56 -0.05 -0.55 8.24 8.27 3imyA1 VAL 225 HA 0.04 0.12 0.39 -0.75 4.13 3.92 3imyA1 VAL 225 HB 0.05 0.01 0.02 -0.04 2.12 2.17 3imyA1 VAL 225 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.79 3imyA1 VAL 225 HG23 0.28 0.10 0.04 -0.04 0.95 1.34 3imyA1 THR 226 H 0.05 0.58 -0.12 -0.55 8.28 8.24 3imyA1 THR 226 HA 0.08 0.01 0.40 -0.75 4.39 4.13 3imyA1 THR 226 HB 0.05 0.05 0.18 -0.04 4.32 4.56 3imyA1 THR 226 HG23 0.06 -0.04 -0.18 -0.04 1.22 1.02 3imyA1 GLU 227 H 0.05 0.58 -0.07 -0.55 8.60 8.61 3imyA1 GLU 227 HA 0.03 -0.06 0.37 -0.75 4.29 3.88 3imyA1 GLU 227 HB2 0.03 0.20 0.18 -0.04 2.09 2.46 3imyA1 GLU 227 HB3 0.02 -0.06 0.01 -0.04 1.99 1.93 3imyA1 GLU 227 HG2 0.03 -0.10 0.05 -0.04 2.34 2.28 3imyA1 GLU 227 HG3 0.04 0.11 0.17 -0.04 2.34 2.62 3imyA1 ALA 228 H 0.07 0.46 -0.30 -0.55 8.40 8.08 3imyA1 ALA 228 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 3imyA1 ALA 228 HB3 -0.05 0.07 0.09 -0.04 1.41 1.48 3imyA1 HIS 229 H 0.29 0.55 -0.15 -0.55 8.41 8.56 3imyA1 HIS 229 HA 0.01 0.03 0.40 -0.75 4.63 4.32 3imyA1 HIS 229 HB2 -0.09 -0.03 0.12 -0.04 3.26 3.23 3imyA1 HIS 229 HB3 -0.01 0.11 0.25 -0.04 3.20 3.50 3imyA1 HIS 229 HD2 -0.08 -0.01 0.06 -0.04 6.97 6.89 3imyA1 HIS 229 HE1 -0.20 0.00 -0.13 -0.04 7.75 7.38 3imyA1 VAL 230 H 0.00 0.59 -0.04 -0.55 8.24 8.24 3imyA1 VAL 230 HA -0.34 0.02 0.16 -0.75 4.13 3.22 3imyA1 VAL 230 HB -0.03 0.07 0.03 -0.04 2.12 2.15 3imyA1 VAL 230 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.80 3imyA1 VAL 230 HG23 -0.03 0.07 -0.01 -0.04 0.95 0.94 3imyA1 ALA 231 H -0.00 0.51 -0.32 -0.55 8.40 8.03 3imyA1 ALA 231 HA -0.02 -0.01 0.55 -0.75 4.34 4.11 3imyA1 ALA 231 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3imyA1 THR 232 H 0.00 0.50 -0.22 -0.55 8.28 8.02 3imyA1 THR 232 HA -0.00 0.06 0.57 -0.75 4.39 4.26 3imyA1 THR 232 HB 0.03 -0.02 0.24 -0.04 4.32 4.53 3imyA1 THR 232 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 3imyA1 ASN 233 H -0.10 0.27 -0.69 -0.55 8.53 7.46 3imyA1 ASN 233 HA -0.11 0.06 0.81 -0.75 4.76 4.77 3imyA1 ASN 233 HB2 -0.50 0.24 -0.17 -0.04 2.88 2.40 3imyA1 ASN 233 HB3 -0.35 -0.02 0.04 -0.04 2.79 2.42 3imyA1 ASN 233 HD21 -0.18 -0.04 -0.13 -0.04 7.03 6.63 3imyA1 ASN 233 HD22 -0.38 -0.06 -0.13 -0.04 7.74 7.13 3imyA1 ALA 234 H -0.06 0.09 -0.01 -0.55 8.40 7.88 3imyA1 ALA 234 HA -0.02 -0.02 0.03 -0.75 4.34 3.58 3imyA1 ALA 234 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.31 3imyA1 GLN 235 H -0.00 0.11 0.14 -0.55 8.47 8.17 3imyA1 GLN 235 HA 0.04 -0.03 0.38 -0.75 4.36 4.00 3imyA1 GLN 235 HB2 0.11 0.32 -0.02 -0.04 2.15 2.51 3imyA1 GLN 235 HB3 0.12 -0.09 0.01 -0.04 2.02 2.03 3imyA1 GLN 235 HG2 0.04 -0.07 -0.26 -0.04 2.40 2.07 3imyA1 GLN 235 HG3 0.07 0.05 -0.08 -0.04 2.39 2.39 3imyA1 GLN 235 HE21 0.03 -0.02 0.01 -0.04 6.97 6.94 3imyA1 GLN 235 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 3imyA1 GLY 236 H 0.11 0.24 0.13 -0.55 8.43 8.36 3imyA1 GLY 236 HA2 0.17 0.12 0.63 -0.51 4.01 4.43 3imyA1 GLY 236 HA3 0.06 0.11 0.20 -0.51 4.01 3.86 3imyA1 SER 237 H 0.15 0.23 0.12 -0.55 8.46 8.42 3imyA1 SER 237 HA -0.07 0.05 0.36 -0.75 4.49 4.08 3imyA1 SER 237 HB2 -0.07 -0.03 -0.13 -0.04 3.95 3.68 3imyA1 SER 237 HB3 -0.33 0.15 0.13 -0.04 3.93 3.84 3imyA1 HIS 238 H 0.12 -0.03 -1.18 -0.55 8.41 6.77 3imyA1 HIS 238 HA -0.11 0.03 0.58 -0.75 4.63 4.38 3imyA1 HIS 238 HB2 0.02 0.08 0.03 -0.04 3.26 3.36 3imyA1 HIS 238 HB3 -0.02 -0.05 0.14 -0.04 3.20 3.23 3imyA1 HIS 238 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 3imyA1 HIS 238 HE1 -0.01 -0.06 0.06 -0.04 7.75 7.69 3imyA1 TRP 239 H -0.16 0.12 -0.03 -0.55 7.97 7.36 3imyA1 TRP 239 HA 0.02 0.29 0.73 -0.75 4.62 4.90 3imyA1 TRP 239 HB2 -0.02 0.14 0.02 -0.04 3.23 3.33 3imyA1 TRP 239 HB3 -0.01 0.11 -0.10 -0.04 3.23 3.19 3imyA1 TRP 239 HD1 -0.02 -0.22 -0.02 -0.04 7.22 6.92 3imyA1 TRP 239 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 3imyA1 TRP 239 HE3 -0.04 0.04 -0.28 -0.04 7.59 7.26 3imyA1 TRP 239 HZ2 -0.00 0.05 -0.04 -0.04 7.44 7.41 3imyA1 TRP 239 HZ3 -0.07 0.05 -0.17 -0.04 7.13 6.90 3imyA1 TRP 239 HH2 -0.04 0.08 -0.33 -0.04 7.19 6.86 3imyA1 LYS 240 H -0.64 -0.04 -0.08 -0.55 8.42 7.10 3imyA1 LYS 240 HA -0.44 0.21 0.43 -0.75 4.32 3.76 3imyA1 LYS 240 HB2 -0.48 -0.07 0.08 -0.04 1.87 1.37 3imyA1 LYS 240 HB3 -0.35 0.05 -0.07 -0.04 1.79 1.38 3imyA1 LYS 240 HG2 -1.89 0.08 -0.10 -0.04 1.46 -0.49 3imyA1 LYS 240 HG3 -1.47 -0.03 -0.03 -0.04 1.46 -0.10 3imyA1 LYS 240 HD2 -0.33 -0.01 -0.03 -0.04 1.69 1.27 3imyA1 LYS 240 HD3 -0.38 -0.00 -0.05 -0.04 1.68 1.21 3imyA1 LYS 240 HE2 -0.29 0.08 -0.05 -0.04 2.99 2.69 3imyA1 LYS 240 HE3 -0.37 0.00 -0.02 -0.04 2.99 2.55 3imyA1 GLN 241 H -0.11 0.05 -0.05 -0.55 8.47 7.81 3imyA1 GLN 241 HA -0.02 0.08 0.41 -0.75 4.36 4.08 3imyA1 GLN 241 HB2 -0.03 0.07 -0.07 -0.04 2.15 2.07 3imyA1 GLN 241 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 3imyA1 GLN 241 HG2 -0.04 0.03 0.03 -0.04 2.40 2.38 3imyA1 GLN 241 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 3imyA1 GLN 241 HE21 0.07 -0.00 0.11 -0.04 6.97 7.11 3imyA1 GLN 241 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 3imyA1 LYS 242 H -0.01 -0.04 -0.84 -0.55 8.42 6.98 3imyA1 LYS 242 HA 0.02 0.06 0.36 -0.75 4.32 4.01 3imyA1 LYS 242 HB2 0.05 -0.06 0.00 -0.04 1.87 1.82 3imyA1 LYS 242 HB3 0.08 0.12 -0.02 -0.04 1.79 1.94 3imyA1 LYS 242 HG2 0.05 0.07 0.03 -0.04 1.46 1.57 3imyA1 LYS 242 HG3 0.03 -0.08 0.06 -0.04 1.46 1.44 3imyA1 LYS 242 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.63 3imyA1 LYS 242 HD3 0.08 0.09 -0.04 -0.04 1.68 1.77 3imyA1 LYS 242 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 3imyA1 LYS 242 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 3imyA1 ARG 243 H -0.02 0.29 -0.42 -0.55 8.46 7.76 3imyA1 ARG 243 HA -0.01 0.23 0.70 -0.75 4.34 4.51 3imyA1 ARG 243 HB2 -0.16 -0.07 -0.09 -0.04 1.90 1.53 3imyA1 ARG 243 HB3 0.02 0.11 0.01 -0.04 1.80 1.91 3imyA1 ARG 243 HG2 -0.11 0.32 0.13 -0.04 1.67 1.97 3imyA1 ARG 243 HG3 -0.67 -0.15 -0.19 -0.04 1.67 0.62 3imyA1 ARG 243 HD2 -0.25 -0.06 -0.14 -0.04 3.22 2.72 3imyA1 ARG 243 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.08 3imyA1 LYS 244 H -0.04 0.71 0.32 -0.55 8.42 8.85 3imyA1 LYS 244 HA 0.10 0.11 0.91 -0.75 4.32 4.69 3imyA1 LYS 244 HB2 0.04 0.05 -0.01 -0.04 1.87 1.92 3imyA1 LYS 244 HB3 0.03 -0.03 0.12 -0.04 1.79 1.88 3imyA1 LYS 244 HG2 0.07 0.05 -0.33 -0.04 1.46 1.22 3imyA1 LYS 244 HG3 0.08 -0.01 -0.02 -0.04 1.46 1.47 3imyA1 LYS 244 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 3imyA1 LYS 244 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 3imyA1 LYS 244 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 3imyA1 LYS 244 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 3imyA1 PHE 245 H 0.47 0.15 0.08 -0.55 8.34 8.49 3imyA1 PHE 245 HA 0.05 0.15 0.53 -0.75 4.62 4.60 3imyA1 PHE 245 HB2 0.02 -0.06 0.09 -0.04 3.15 3.15 3imyA1 PHE 245 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 3imyA1 PHE 245 HD2 0.03 0.02 0.01 -0.04 7.28 7.29 3imyA1 PHE 245 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 3imyA1 PHE 245 HZ -0.02 -0.05 -0.06 -0.04 7.32 7.16 3imyA1 LEU 246 H 0.11 0.45 0.27 -0.55 8.37 8.65 3imyA1 LEU 246 HA 0.03 0.10 0.49 -0.75 4.35 4.21 3imyA1 LEU 246 HB2 0.06 0.01 0.04 -0.04 1.64 1.71 3imyA1 LEU 246 HB3 0.06 -0.06 0.08 -0.04 1.64 1.68 3imyA1 LEU 246 HG -0.14 0.06 -0.07 -0.04 1.64 1.45 3imyA1 LEU 246 HD13 -0.21 -0.00 -0.00 -0.04 0.93 0.68 3imyA1 LEU 246 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 3imyA1 PRO 247 HA 0.02 0.01 0.43 -0.51 4.44 4.39 3imyA1 PRO 247 HB2 -0.04 -0.06 0.10 -0.04 2.28 2.23 3imyA1 PRO 247 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 3imyA1 PRO 247 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3imyA1 PRO 247 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 3imyA1 PRO 247 HD2 -0.07 0.06 0.21 -0.04 3.68 3.83 3imyA1 PRO 247 HD3 0.02 0.32 0.27 -0.04 3.65 4.22 3imyA1 GLU 248 H 0.02 0.14 0.19 -0.55 8.60 8.41 3imyA1 GLU 248 HA 0.02 0.16 0.34 -0.75 4.29 4.06 3imyA1 GLU 248 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 3imyA1 GLU 248 HB3 0.01 -0.04 0.12 -0.04 1.99 2.03 3imyA1 GLU 248 HG2 0.00 -0.02 -0.25 -0.04 2.34 2.03 3imyA1 GLU 248 HG3 0.01 0.00 0.08 -0.04 2.34 2.40 3imyA1 ASP 249 H -0.01 0.02 -0.62 -0.55 8.40 7.24 3imyA1 ASP 249 HA -0.01 0.12 0.55 -0.75 4.63 4.54 3imyA1 ASP 249 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.76 3imyA1 ASP 249 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 3imyA1 ILE 250 H -0.03 0.73 -0.22 -0.55 8.25 8.17 3imyA1 ILE 250 HA -0.05 0.04 0.90 -0.75 4.18 4.32 3imyA1 ILE 250 HB -0.14 0.15 0.06 -0.04 1.89 1.92 3imyA1 ILE 250 HG12 -0.09 -0.02 -0.08 -0.04 1.49 1.25 3imyA1 ILE 250 HG13 -0.08 -0.09 -0.12 -0.04 1.21 0.88 3imyA1 ILE 250 HG23 -0.26 -0.03 -0.19 -0.04 0.93 0.42 3imyA1 ILE 250 HD13 -0.36 0.01 -0.01 -0.04 0.88 0.48 3imyA1 GLY 251 H -0.02 0.08 0.08 -0.55 8.43 8.02 3imyA1 GLY 251 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 3imyA1 GLY 251 HA3 0.02 0.10 0.48 -0.51 4.01 4.10 3imyA1 GLN 252 H -0.00 0.04 -0.25 -0.55 8.47 7.72 3imyA1 GLN 252 HA 0.01 0.19 0.51 -0.75 4.36 4.31 3imyA1 GLN 252 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.13 3imyA1 GLN 252 HB3 0.00 0.01 0.04 -0.04 2.02 2.02 3imyA1 GLN 252 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 3imyA1 GLN 252 HG3 -0.00 0.02 -0.27 -0.04 2.39 2.10 3imyA1 GLN 252 HE21 -0.00 -0.08 -0.04 -0.04 6.97 6.80 3imyA1 GLN 252 HE22 0.00 0.18 -0.09 -0.04 7.69 7.74 3imyA1 LYS 263 HA -0.02 -0.04 0.27 -0.75 4.32 3.77 3imyA1 LYS 263 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.75 3imyA1 LYS 263 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 3imyA1 LYS 263 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 3imyA1 LYS 263 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 3imyA1 LYS 263 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 3imyA1 LYS 263 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3imyA1 LYS 263 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 3imyA1 LYS 263 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3imyA1 VAL 264 H -0.05 0.16 0.16 -0.55 8.24 7.96 3imyA1 VAL 264 HA 0.01 0.23 0.76 -0.75 4.13 4.38 3imyA1 VAL 264 HB -0.16 0.09 0.16 -0.04 2.12 2.16 3imyA1 VAL 264 HG13 -0.13 -0.03 -0.33 -0.04 0.97 0.43 3imyA1 VAL 264 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.80 3imyA1 ASP 265 H 0.03 0.56 0.22 -0.55 8.40 8.67 3imyA1 ASP 265 HA 0.00 0.04 0.69 -0.75 4.63 4.61 3imyA1 ASP 265 HB2 0.02 0.17 0.15 -0.04 2.71 3.01 3imyA1 ASP 265 HB3 0.04 0.08 0.11 -0.04 2.70 2.89 3imyA1 LEU 266 H -0.00 0.23 0.25 -0.55 8.37 8.30 3imyA1 LEU 266 HA 0.07 0.13 0.21 -0.75 4.35 4.00 3imyA1 LEU 266 HB2 -0.00 -0.05 0.12 -0.04 1.64 1.67 3imyA1 LEU 266 HB3 0.02 0.02 0.09 -0.04 1.64 1.72 3imyA1 LEU 266 HG -0.05 0.07 0.19 -0.04 1.64 1.81 3imyA1 LEU 266 HD13 -0.06 -0.00 0.07 -0.04 0.93 0.90 3imyA1 LEU 266 HD23 -0.19 0.02 -0.00 -0.04 0.89 0.68 3imyA1 GLU 267 H 0.02 0.07 -0.13 -0.55 8.60 8.02 3imyA1 GLU 267 HA 0.05 0.12 0.48 -0.75 4.29 4.19 3imyA1 GLU 267 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 3imyA1 GLU 267 HB3 0.00 -0.07 0.09 -0.04 1.99 1.98 3imyA1 GLU 267 HG2 0.13 0.02 -0.03 -0.04 2.34 2.42 3imyA1 GLU 267 HG3 0.06 0.02 0.05 -0.04 2.34 2.44 3imyA1 ALA 268 H -0.01 0.10 -0.17 -0.55 8.40 7.77 3imyA1 ALA 268 HA -0.29 0.04 0.45 -0.75 4.34 3.78 3imyA1 ALA 268 HB3 -0.11 0.04 0.02 -0.04 1.41 1.32 3imyA1 PHE 269 H 0.13 0.52 0.02 -0.55 8.34 8.44 3imyA1 PHE 269 HA 0.08 0.20 0.47 -0.75 4.62 4.61 3imyA1 PHE 269 HB2 0.00 0.08 0.01 -0.04 3.15 3.20 3imyA1 PHE 269 HB3 -0.06 -0.04 0.09 -0.04 3.06 3.01 3imyA1 PHE 269 HD2 -0.03 0.11 -0.00 -0.04 7.28 7.31 3imyA1 PHE 269 HE2 -0.18 -0.02 -0.09 -0.04 7.38 7.05 3imyA1 PHE 269 HZ -1.25 -0.01 -0.20 -0.04 7.32 5.82 3imyA1 SER 270 H 0.04 0.44 -0.45 -0.55 8.46 7.94 3imyA1 SER 270 HA -0.20 0.04 0.34 -0.75 4.49 3.92 3imyA1 SER 270 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 3imyA1 SER 270 HB3 -0.04 0.16 0.22 -0.04 3.93 4.23 3imyA1 HIS 271 H -0.01 0.38 -0.06 -0.55 8.41 8.18 3imyA1 HIS 271 HA -0.11 0.01 0.50 -0.75 4.63 4.28 3imyA1 HIS 271 HB2 -0.45 0.13 0.17 -0.04 3.26 3.07 3imyA1 HIS 271 HB3 -0.14 -0.05 0.03 -0.04 3.20 3.00 3imyA1 HIS 271 HD2 -0.04 -0.01 0.03 -0.04 6.97 6.91 3imyA1 HIS 271 HE1 -0.05 -0.07 0.00 -0.04 7.75 7.59 3imyA1 PHE 272 H -0.32 0.52 -0.24 -0.55 8.34 7.74 3imyA1 PHE 272 HA -0.01 -0.01 0.40 -0.75 4.62 4.25 3imyA1 PHE 272 HB2 -0.15 0.21 0.09 -0.04 3.15 3.26 3imyA1 PHE 272 HB3 -0.04 -0.08 0.01 -0.04 3.06 2.91 3imyA1 PHE 272 HD2 0.05 0.06 -0.11 -0.04 7.28 7.23 3imyA1 PHE 272 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 3imyA1 PHE 272 HZ 0.06 -0.08 -0.29 -0.04 7.32 6.97 3imyA1 THR 273 H -0.23 0.47 -0.16 -0.55 8.28 7.81 3imyA1 THR 273 HA -0.16 -0.00 0.48 -0.75 4.39 3.95 3imyA1 THR 273 HB -0.28 -0.01 0.20 -0.04 4.32 4.18 3imyA1 THR 273 HG23 -1.06 0.07 0.03 -0.04 1.22 0.22 3imyA1 LYS 274 H -0.08 0.38 -0.28 -0.55 8.42 7.89 3imyA1 LYS 274 HA -0.04 0.05 0.61 -0.75 4.32 4.19 3imyA1 LYS 274 HB2 -0.04 0.17 0.16 -0.04 1.87 2.12 3imyA1 LYS 274 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 3imyA1 LYS 274 HG2 -0.08 -0.06 0.06 -0.04 1.46 1.34 3imyA1 LYS 274 HG3 -0.13 0.30 0.11 -0.04 1.46 1.70 3imyA1 LYS 274 HD2 -0.19 0.00 0.04 -0.04 1.69 1.50 3imyA1 LYS 274 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.52 3imyA1 LYS 274 HE2 -0.12 -0.02 -0.00 -0.04 2.99 2.80 3imyA1 LYS 274 HE3 -0.22 0.02 -0.08 -0.04 2.99 2.67 3imyA1 ILE 275 H 0.04 0.35 -0.19 -0.55 8.25 7.89 3imyA1 ILE 275 HA 0.03 0.17 0.76 -0.75 4.18 4.39 3imyA1 ILE 275 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 3imyA1 ILE 275 HG12 0.12 0.16 0.11 -0.04 1.49 1.84 3imyA1 ILE 275 HG13 0.07 -0.01 -0.24 -0.04 1.21 1.00 3imyA1 ILE 275 HG23 0.05 0.03 -0.02 -0.04 0.93 0.94 3imyA1 ILE 275 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.81 3imyA1 ILE 276 H 0.04 0.26 -0.28 -0.55 8.25 7.72 3imyA1 ILE 276 HA 0.09 0.03 0.35 -0.75 4.18 3.89 3imyA1 ILE 276 HB 0.06 0.25 0.19 -0.04 1.89 2.35 3imyA1 ILE 276 HG12 0.13 -0.02 0.03 -0.04 1.49 1.58 3imyA1 ILE 276 HG13 0.22 0.03 -0.03 -0.04 1.21 1.39 3imyA1 ILE 276 HG23 0.21 -0.00 -0.10 -0.04 0.93 1.00 3imyA1 ILE 276 HD13 0.43 -0.03 0.01 -0.04 0.88 1.26 3imyA1 THR 277 H 0.07 0.24 -0.25 -0.55 8.28 7.79 3imyA1 THR 277 HA 0.10 0.02 0.44 -0.75 4.39 4.20 3imyA1 THR 277 HB 0.04 0.13 0.07 -0.04 4.32 4.53 3imyA1 THR 277 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.18 3imyA1 PRO 278 HA 0.02 0.04 0.53 -0.51 4.44 4.52 3imyA1 PRO 278 HB2 0.01 0.06 0.00 -0.04 2.28 2.31 3imyA1 PRO 278 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3imyA1 PRO 278 HG2 0.03 0.34 0.19 -0.04 2.03 2.55 3imyA1 PRO 278 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 3imyA1 PRO 278 HD2 0.04 -0.09 -0.16 -0.04 3.68 3.43 3imyA1 PRO 278 HD3 0.03 0.13 0.09 -0.04 3.65 3.85 3imyA1 ALA 279 H 0.03 0.45 -0.17 -0.55 8.40 8.16 3imyA1 ALA 279 HA -0.00 0.06 0.48 -0.75 4.34 4.12 3imyA1 ALA 279 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3imyA1 ILE 280 H 0.04 0.47 -0.15 -0.55 8.25 8.07 3imyA1 ILE 280 HA -0.01 0.04 0.51 -0.75 4.18 3.96 3imyA1 ILE 280 HB 0.03 0.08 0.14 -0.04 1.89 2.10 3imyA1 ILE 280 HG12 0.06 -0.04 0.01 -0.04 1.49 1.47 3imyA1 ILE 280 HG13 0.12 0.41 0.17 -0.04 1.21 1.88 3imyA1 ILE 280 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 3imyA1 ILE 280 HD13 0.14 -0.04 -0.11 -0.04 0.88 0.82 3imyA1 THR 281 H 0.01 0.52 -0.13 -0.55 8.28 8.13 3imyA1 THR 281 HA -0.01 0.00 0.35 -0.75 4.39 3.98 3imyA1 THR 281 HB 0.00 -0.05 0.09 -0.04 4.32 4.31 3imyA1 THR 281 HG23 0.01 0.13 0.05 -0.04 1.22 1.37 3imyA1 ARG 282 H -0.00 0.52 -0.20 -0.55 8.46 8.22 3imyA1 ARG 282 HA 0.00 -0.01 0.51 -0.75 4.34 4.08 3imyA1 ARG 282 HB2 -0.01 0.05 0.22 -0.04 1.90 2.12 3imyA1 ARG 282 HB3 -0.01 0.25 0.17 -0.04 1.80 2.17 3imyA1 ARG 282 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.67 3imyA1 ARG 282 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.60 3imyA1 ARG 282 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.07 3imyA1 ARG 282 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 3imyA1 VAL 283 H -0.02 0.40 -0.24 -0.55 8.24 7.83 3imyA1 VAL 283 HA -0.00 0.05 0.54 -0.75 4.13 3.97 3imyA1 VAL 283 HB -0.05 0.17 0.20 -0.04 2.12 2.41 3imyA1 VAL 283 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.74 3imyA1 VAL 283 HG23 -0.06 0.05 0.04 -0.04 0.95 0.94 3imyA1 VAL 284 H -0.03 0.43 -0.08 -0.55 8.24 8.02 3imyA1 VAL 284 HA -0.10 0.03 0.52 -0.75 4.13 3.83 3imyA1 VAL 284 HB -0.02 0.11 0.14 -0.04 2.12 2.31 3imyA1 VAL 284 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3imyA1 VAL 284 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 3imyA1 ASP 285 H -0.01 0.62 -0.14 -0.55 8.40 8.33 3imyA1 ASP 285 HA -0.02 -0.03 0.39 -0.75 4.63 4.21 3imyA1 ASP 285 HB2 0.02 0.19 0.20 -0.04 2.71 3.08 3imyA1 ASP 285 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.62 3imyA1 PHE 286 H 0.10 0.41 -0.36 -0.55 8.34 7.95 3imyA1 PHE 286 HA -0.07 0.08 0.34 -0.75 4.62 4.21 3imyA1 PHE 286 HB2 -0.05 0.06 0.06 -0.04 3.15 3.19 3imyA1 PHE 286 HB3 -0.11 0.15 0.16 -0.04 3.06 3.21 3imyA1 PHE 286 HD2 -0.10 0.08 -0.35 -0.04 7.28 6.87 3imyA1 PHE 286 HE2 -0.15 0.02 -0.15 -0.04 7.38 7.06 3imyA1 PHE 286 HZ -0.24 -0.02 -0.05 -0.04 7.32 6.97 3imyA1 ALA 287 H -0.18 0.40 -0.17 -0.55 8.40 7.91 3imyA1 ALA 287 HA -0.73 -0.00 0.38 -0.75 4.34 3.24 3imyA1 ALA 287 HB3 -1.16 0.01 0.08 -0.04 1.41 0.29 3imyA1 LYS 288 H -0.19 0.51 -0.29 -0.55 8.42 7.89 3imyA1 LYS 288 HA 0.06 -0.01 0.30 -0.75 4.32 3.92 3imyA1 LYS 288 HB2 -0.04 0.16 0.13 -0.04 1.87 2.08 3imyA1 LYS 288 HB3 -0.00 -0.09 -0.01 -0.04 1.79 1.65 3imyA1 LYS 288 HG2 0.07 -0.06 0.00 -0.04 1.46 1.43 3imyA1 LYS 288 HG3 -0.02 0.27 0.00 -0.04 1.46 1.67 3imyA1 LYS 288 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 3imyA1 LYS 288 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.55 3imyA1 LYS 288 HE2 -0.00 -0.02 -0.13 -0.04 2.99 2.79 3imyA1 LYS 288 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 3imyA1 LYS 289 H -0.17 0.41 -0.43 -0.55 8.42 7.67 3imyA1 LYS 289 HA -0.06 0.04 0.44 -0.75 4.32 3.99 3imyA1 LYS 289 HB2 -0.14 0.11 0.10 -0.04 1.87 1.90 3imyA1 LYS 289 HB3 -0.06 -0.10 0.18 -0.04 1.79 1.77 3imyA1 LYS 289 HG2 -0.03 -0.10 -0.03 -0.04 1.46 1.27 3imyA1 LYS 289 HG3 -0.05 0.19 0.04 -0.04 1.46 1.60 3imyA1 LYS 289 HD2 0.01 0.12 0.01 -0.04 1.69 1.78 3imyA1 LYS 289 HD3 -0.00 -0.09 -0.00 -0.04 1.68 1.55 3imyA1 LYS 289 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 3imyA1 LYS 289 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 3imyA1 LEU 290 H -0.14 0.55 -0.72 -0.55 8.37 7.51 3imyA1 LEU 290 HA -0.09 0.15 0.90 -0.75 4.35 4.55 3imyA1 LEU 290 HB2 -0.17 0.11 0.17 -0.04 1.64 1.71 3imyA1 LEU 290 HB3 -0.05 -0.18 0.01 -0.04 1.64 1.38 3imyA1 LEU 290 HG -0.71 0.30 -0.14 -0.04 1.64 1.05 3imyA1 LEU 290 HD13 -0.49 -0.04 -0.06 -0.04 0.93 0.31 3imyA1 LEU 290 HD23 -0.20 0.05 -0.13 -0.04 0.89 0.57 3imyA1 PRO 291 HA -0.02 0.13 0.29 -0.51 4.44 4.33 3imyA1 PRO 291 HB2 -0.06 -0.06 0.05 -0.04 2.28 2.17 3imyA1 PRO 291 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 3imyA1 PRO 291 HG2 -0.03 -0.02 0.06 -0.04 2.03 2.00 3imyA1 PRO 291 HG3 -0.02 0.07 0.03 -0.04 2.03 2.06 3imyA1 PRO 291 HD2 -0.04 0.02 0.17 -0.04 3.68 3.80 3imyA1 PRO 291 HD3 -0.04 0.34 -0.01 -0.04 3.65 3.90 3imyA1 MET 292 H -0.14 0.03 -0.20 -0.55 8.47 7.61 3imyA1 MET 292 HA -0.35 0.04 0.41 -0.75 4.52 3.86 3imyA1 MET 292 HB2 -0.31 -0.02 -0.03 -0.04 2.15 1.76 3imyA1 MET 292 HB3 -1.48 0.01 -0.09 -0.04 2.03 0.42 3imyA1 MET 292 HG2 -0.80 0.00 -0.00 -0.04 2.63 1.80 3imyA1 MET 292 HG3 -0.33 -0.05 0.01 -0.04 2.56 2.16 3imyA1 MET 292 HE3 -0.45 -0.01 -0.02 -0.04 2.10 1.58 3imyA1 PHE 293 H 0.05 0.25 -0.31 -0.55 8.34 7.78 3imyA1 PHE 293 HA -0.03 -0.05 0.27 -0.75 4.62 4.06 3imyA1 PHE 293 HB2 -0.10 -0.13 0.09 -0.04 3.15 2.97 3imyA1 PHE 293 HB3 -0.10 0.35 0.15 -0.04 3.06 3.42 3imyA1 PHE 293 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.14 3imyA1 PHE 293 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 3imyA1 PHE 293 HZ -0.03 0.05 0.00 -0.04 7.32 7.31 3imyA1 GLU 295 HA -0.00 -0.13 0.26 -0.75 4.29 3.66 3imyA1 GLU 295 HB2 0.10 0.16 0.04 -0.04 2.09 2.34 3imyA1 GLU 295 HB3 0.12 -0.14 0.08 -0.04 1.99 2.01 3imyA1 GLU 295 HG2 -0.01 0.20 0.02 -0.04 2.34 2.51 3imyA1 GLU 295 HG3 0.07 -0.12 -0.01 -0.04 2.34 2.23 3imyA1 LEU 296 H -0.12 0.54 0.99 -0.55 8.37 9.24 3imyA1 LEU 296 HA -0.03 0.06 0.85 -0.75 4.35 4.48 3imyA1 LEU 296 HB2 -0.31 0.23 0.13 -0.04 1.64 1.65 3imyA1 LEU 296 HB3 -0.12 -0.17 0.09 -0.04 1.64 1.40 3imyA1 LEU 296 HG 0.08 0.31 -0.19 -0.04 1.64 1.80 3imyA1 LEU 296 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 3imyA1 LEU 296 HD23 0.08 -0.04 -0.14 -0.04 0.89 0.76 3imyA1 PRO 297 HA -0.06 0.13 0.56 -0.51 4.44 4.57 3imyA1 PRO 297 HB2 -0.05 -0.22 0.05 -0.04 2.28 2.02 3imyA1 PRO 297 HB3 -0.04 0.06 0.14 -0.04 2.02 2.14 3imyA1 PRO 297 HG2 -0.03 0.00 0.13 -0.04 2.03 2.09 3imyA1 PRO 297 HG3 -0.03 0.12 0.10 -0.04 2.03 2.18 3imyA1 PRO 297 HD2 -0.05 0.01 0.25 -0.04 3.68 3.84 3imyA1 PRO 297 HD3 -0.04 0.27 0.28 -0.04 3.65 4.12 3imyA1 CYS 298 H -0.05 0.16 0.17 -0.55 8.50 8.24 3imyA1 CYS 298 HA -0.06 0.14 0.38 -0.75 4.58 4.29 3imyA1 CYS 298 HB2 -0.03 0.07 0.14 -0.04 2.97 3.11 3imyA1 CYS 298 HB3 -0.03 -0.06 0.19 -0.04 2.97 3.02 3imyA1 GLU 299 H -0.04 0.04 -0.17 -0.55 8.60 7.89 3imyA1 GLU 299 HA -0.02 0.10 0.30 -0.75 4.29 3.91 3imyA1 GLU 299 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.04 3imyA1 GLU 299 HB3 -0.02 0.10 0.03 -0.04 1.99 2.05 3imyA1 GLU 299 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 3imyA1 GLU 299 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 3imyA1 ASP 300 H -0.05 0.05 -0.12 -0.55 8.40 7.73 3imyA1 ASP 300 HA -0.02 0.06 0.55 -0.75 4.63 4.46 3imyA1 ASP 300 HB2 -0.06 0.06 0.18 -0.04 2.71 2.85 3imyA1 ASP 300 HB3 -0.04 0.07 0.03 -0.04 2.70 2.73 3imyA1 GLN 301 H -0.15 0.60 -0.15 -0.55 8.47 8.22 3imyA1 GLN 301 HA -0.28 0.02 0.34 -0.75 4.36 3.69 3imyA1 GLN 301 HB2 -0.12 0.10 0.10 -0.04 2.15 2.18 3imyA1 GLN 301 HB3 -0.27 -0.04 -0.01 -0.04 2.02 1.67 3imyA1 GLN 301 HG2 -0.88 0.10 -0.01 -0.04 2.40 1.56 3imyA1 GLN 301 HG3 -0.29 0.22 -0.23 -0.04 2.39 2.05 3imyA1 GLN 301 HE21 -0.14 -0.12 -0.09 -0.04 6.97 6.58 3imyA1 GLN 301 HE22 -0.39 0.32 -0.02 -0.04 7.69 7.56 3imyA1 ILE 302 H -0.02 0.44 -0.15 -0.55 8.25 7.98 3imyA1 ILE 302 HA 0.04 0.01 0.45 -0.75 4.18 3.92 3imyA1 ILE 302 HB -0.01 0.06 0.13 -0.04 1.89 2.03 3imyA1 ILE 302 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 3imyA1 ILE 302 HG13 -0.00 0.14 0.08 -0.04 1.21 1.39 3imyA1 ILE 302 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.76 3imyA1 ILE 302 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 3imyA1 ILE 303 H -0.00 0.52 -0.01 -0.55 8.25 8.20 3imyA1 ILE 303 HA -0.01 0.03 0.48 -0.75 4.18 3.93 3imyA1 ILE 303 HB 0.00 0.02 0.16 -0.04 1.89 2.03 3imyA1 ILE 303 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.45 3imyA1 ILE 303 HG13 -0.01 0.08 0.09 -0.04 1.21 1.32 3imyA1 ILE 303 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 3imyA1 ILE 303 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.60 3imyA1 LEU 304 H 0.06 0.67 -0.13 -0.55 8.37 8.42 3imyA1 LEU 304 HA 0.06 0.02 0.47 -0.75 4.35 4.15 3imyA1 LEU 304 HB2 0.18 0.11 0.16 -0.04 1.64 2.04 3imyA1 LEU 304 HB3 0.27 -0.02 0.00 -0.04 1.64 1.85 3imyA1 LEU 304 HG 0.13 0.45 0.19 -0.04 1.64 2.37 3imyA1 LEU 304 HD13 0.06 -0.04 0.02 -0.04 0.93 0.93 3imyA1 LEU 304 HD23 0.18 -0.06 -0.09 -0.04 0.89 0.87 3imyA1 LEU 305 H 0.11 0.55 -0.03 -0.55 8.37 8.45 3imyA1 LEU 305 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 3imyA1 LEU 305 HB2 0.02 0.09 0.18 -0.04 1.64 1.89 3imyA1 LEU 305 HB3 -0.04 -0.08 -0.00 -0.04 1.64 1.47 3imyA1 LEU 305 HG 0.29 0.22 0.11 -0.04 1.64 2.23 3imyA1 LEU 305 HD13 0.12 -0.03 -0.04 -0.04 0.93 0.94 3imyA1 LEU 305 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.58 3imyA1 LYS 306 H -0.04 0.64 -0.01 -0.55 8.42 8.46 3imyA1 LYS 306 HA -0.21 -0.02 0.50 -0.75 4.32 3.83 3imyA1 LYS 306 HB2 -0.05 0.06 0.18 -0.04 1.87 2.01 3imyA1 LYS 306 HB3 -0.10 0.02 0.05 -0.04 1.79 1.72 3imyA1 LYS 306 HG2 -0.18 0.27 0.17 -0.04 1.46 1.68 3imyA1 LYS 306 HG3 -0.12 -0.14 0.08 -0.04 1.46 1.24 3imyA1 LYS 306 HD2 -0.06 -0.09 -0.05 -0.04 1.69 1.45 3imyA1 LYS 306 HD3 -0.05 -0.04 -0.13 -0.04 1.68 1.43 3imyA1 LYS 306 HE2 -0.04 -0.12 -0.05 -0.04 2.99 2.74 3imyA1 LYS 306 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 3imyA1 GLY 307 H -0.02 0.52 -0.23 -0.55 8.43 8.16 3imyA1 GLY 307 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 3imyA1 GLY 307 HA3 0.00 0.06 0.35 -0.51 4.01 3.92 3imyA1 CYS 308 H -0.02 0.45 -0.13 -0.55 8.50 8.26 3imyA1 CYS 308 HA -0.02 0.09 0.53 -0.75 4.58 4.43 3imyA1 CYS 308 HB2 -0.04 -0.14 -0.10 -0.04 2.97 2.65 3imyA1 CYS 308 HB3 -0.01 0.19 -0.07 -0.04 2.97 3.03 3imyA1 CYS 309 H -0.05 0.51 -0.17 -0.55 8.50 8.23 3imyA1 CYS 309 HA -0.06 -0.02 0.24 -0.75 4.58 3.98 3imyA1 CYS 309 HB2 -0.17 0.32 0.15 -0.04 2.97 3.23 3imyA1 CYS 309 HB3 -0.19 0.02 0.09 -0.04 2.97 2.85 3imyA1 MET 310 H 0.13 0.29 -0.12 -0.55 8.47 8.22 3imyA1 MET 310 HA -0.04 0.03 0.49 -0.75 4.52 4.25 3imyA1 MET 310 HB2 -0.05 0.03 0.06 -0.04 2.15 2.16 3imyA1 MET 310 HB3 0.01 0.07 0.06 -0.04 2.03 2.13 3imyA1 MET 310 HG2 -0.53 0.09 -0.02 -0.04 2.63 2.14 3imyA1 MET 310 HG3 -0.17 -0.01 -0.19 -0.04 2.56 2.15 3imyA1 MET 310 HE3 -0.20 -0.00 -0.06 -0.04 2.10 1.80 3imyA1 GLU 311 H -0.02 0.22 -0.31 -0.55 8.60 7.95 3imyA1 GLU 311 HA -0.07 0.05 0.47 -0.75 4.29 3.99 3imyA1 GLU 311 HB2 -0.05 0.15 0.13 -0.04 2.09 2.28 3imyA1 GLU 311 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.78 3imyA1 GLU 311 HG2 -0.03 0.17 -0.03 -0.04 2.34 2.40 3imyA1 GLU 311 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.32 3imyA1 ILE 312 H -0.08 0.65 -0.08 -0.55 8.25 8.20 3imyA1 ILE 312 HA -0.15 0.04 0.50 -0.75 4.18 3.82 3imyA1 ILE 312 HB -0.11 0.09 0.08 -0.04 1.89 1.92 3imyA1 ILE 312 HG12 -0.18 -0.06 0.00 -0.04 1.49 1.21 3imyA1 ILE 312 HG13 -0.10 0.06 -0.01 -0.04 1.21 1.12 3imyA1 ILE 312 HG23 -0.23 -0.01 -0.12 -0.04 0.93 0.52 3imyA1 ILE 312 HD13 -0.11 0.02 -0.05 -0.04 0.88 0.70 3imyA1 MET 313 H -0.08 0.61 -0.02 -0.55 8.47 8.44 3imyA1 MET 313 HA -0.09 0.02 0.38 -0.75 4.52 4.08 3imyA1 MET 313 HB2 -0.06 0.08 0.15 -0.04 2.15 2.28 3imyA1 MET 313 HB3 -0.06 -0.08 -0.01 -0.04 2.03 1.83 3imyA1 MET 313 HG2 -0.04 -0.03 -0.04 -0.04 2.63 2.48 3imyA1 MET 313 HG3 -0.03 0.20 0.08 -0.04 2.56 2.77 3imyA1 MET 313 HE3 0.11 0.01 -0.16 -0.04 2.10 2.02 3imyA1 SER 314 H -0.10 0.49 -0.39 -0.55 8.46 7.92 3imyA1 SER 314 HA -0.12 -0.02 0.38 -0.75 4.49 3.97 3imyA1 SER 314 HB2 -0.10 0.12 0.12 -0.04 3.95 4.04 3imyA1 SER 314 HB3 -0.10 -0.10 0.01 -0.04 3.93 3.70 3imyA1 LEU 315 H -0.12 0.57 -0.11 -0.55 8.37 8.16 3imyA1 LEU 315 HA -0.14 -0.00 0.56 -0.75 4.35 4.02 3imyA1 LEU 315 HB2 -0.14 0.03 0.11 -0.04 1.64 1.60 3imyA1 LEU 315 HB3 -0.16 0.13 0.21 -0.04 1.64 1.78 3imyA1 LEU 315 HG -0.18 0.00 -0.30 -0.04 1.64 1.11 3imyA1 LEU 315 HD13 -0.14 -0.03 -0.02 -0.04 0.93 0.69 3imyA1 LEU 315 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 3imyA1 ARG 316 H -0.14 0.72 -0.18 -0.55 8.46 8.29 3imyA1 ARG 316 HA -0.15 -0.03 0.31 -0.75 4.34 3.72 3imyA1 ARG 316 HB2 -0.12 0.14 0.16 -0.04 1.90 2.04 3imyA1 ARG 316 HB3 -0.12 -0.07 -0.01 -0.04 1.80 1.55 3imyA1 ARG 316 HG2 -0.08 -0.07 -0.03 -0.04 1.67 1.45 3imyA1 ARG 316 HG3 -0.17 0.09 0.02 -0.04 1.67 1.57 3imyA1 ARG 316 HD2 -0.12 -0.02 -0.14 -0.04 3.22 2.90 3imyA1 ARG 316 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.02 3imyA1 ALA 317 H -0.14 0.46 -0.19 -0.55 8.40 7.99 3imyA1 ALA 317 HA -0.16 0.19 0.57 -0.75 4.34 4.18 3imyA1 ALA 317 HB3 -0.15 -0.02 0.02 -0.04 1.41 1.23 3imyA1 ALA 318 H -0.15 0.52 -0.26 -0.55 8.40 7.96 3imyA1 ALA 318 HA -0.16 -0.02 0.33 -0.75 4.34 3.73 3imyA1 ALA 318 HB3 -0.14 0.01 0.09 -0.04 1.41 1.33 3imyA1 VAL 319 H -0.15 0.55 -0.14 -0.55 8.24 7.94 3imyA1 VAL 319 HA -0.06 0.05 0.37 -0.75 4.13 3.73 3imyA1 VAL 319 HB -0.10 -0.06 0.04 -0.04 2.12 1.96 3imyA1 VAL 319 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.82 3imyA1 VAL 319 HG23 -0.20 0.03 -0.10 -0.04 0.95 0.65 3imyA1 ARG 320 H -0.24 0.32 -0.72 -0.55 8.46 7.27 3imyA1 ARG 320 HA -0.84 0.11 0.74 -0.75 4.34 3.59 3imyA1 ARG 320 HB2 -0.36 0.19 0.17 -0.04 1.90 1.86 3imyA1 ARG 320 HB3 -0.59 -0.14 0.16 -0.04 1.80 1.19 3imyA1 ARG 320 HG2 -2.01 -0.07 -0.07 -0.04 1.67 -0.53 3imyA1 ARG 320 HG3 -0.68 0.02 -0.17 -0.04 1.67 0.80 3imyA1 ARG 320 HD2 -0.34 0.08 -0.03 -0.04 3.22 2.89 3imyA1 ARG 320 HD3 -0.39 -0.08 -0.07 -0.04 3.22 2.64 3imyA1 TYR 321 H 0.05 0.31 -0.47 -0.55 8.29 7.63 3imyA1 TYR 321 HA -0.04 0.21 0.86 -0.75 4.56 4.84 3imyA1 TYR 321 HB2 -0.14 -0.00 0.09 -0.04 3.06 2.96 3imyA1 TYR 321 HB3 -0.02 0.10 0.03 -0.04 2.98 3.05 3imyA1 TYR 321 HD2 -0.05 0.03 -0.27 -0.04 7.15 6.82 3imyA1 TYR 321 HE2 0.22 -0.05 -0.20 -0.04 6.85 6.79 3imyA1 ASP 322 H -0.53 0.69 0.23 -0.55 8.40 8.25 3imyA1 ASP 322 HA -0.09 0.26 0.91 -0.75 4.63 4.96 3imyA1 ASP 322 HB2 0.11 0.12 -0.13 -0.04 2.71 2.77 3imyA1 ASP 322 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 3imyA1 PRO 323 HA 0.01 0.09 0.35 -0.51 4.44 4.38 3imyA1 PRO 323 HB2 0.09 0.04 -0.04 -0.04 2.28 2.32 3imyA1 PRO 323 HB3 0.23 0.07 0.08 -0.04 2.02 2.36 3imyA1 PRO 323 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 3imyA1 PRO 323 HG3 0.12 0.10 0.07 -0.04 2.03 2.28 3imyA1 PRO 323 HD2 0.00 0.16 0.25 -0.04 3.68 4.05 3imyA1 PRO 323 HD3 0.07 0.25 -0.01 -0.04 3.65 3.92 3imyA1 GLU 324 H -0.02 0.10 -0.21 -0.55 8.60 7.93 3imyA1 GLU 324 HA 0.02 0.11 0.43 -0.75 4.29 4.09 3imyA1 GLU 324 HB2 0.01 -0.09 0.09 -0.04 2.09 2.06 3imyA1 GLU 324 HB3 0.01 0.05 -0.01 -0.04 1.99 1.99 3imyA1 GLU 324 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 3imyA1 GLU 324 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 3imyA1 SER 325 H 0.03 0.07 -0.08 -0.55 8.46 7.94 3imyA1 SER 325 HA 0.05 0.10 0.45 -0.75 4.49 4.34 3imyA1 SER 325 HB2 0.33 0.02 -0.02 -0.04 3.95 4.25 3imyA1 SER 325 HB3 0.20 -0.02 0.02 -0.04 3.93 4.10 3imyA1 GLU 326 H -0.00 0.04 -0.81 -0.55 8.60 7.28 3imyA1 GLU 326 HA 0.06 0.03 0.25 -0.75 4.29 3.87 3imyA1 GLU 326 HB2 0.12 0.11 0.02 -0.04 2.09 2.29 3imyA1 GLU 326 HB3 0.21 -0.15 0.24 -0.04 1.99 2.24 3imyA1 GLU 326 HG2 0.24 -0.07 0.06 -0.04 2.34 2.52 3imyA1 GLU 326 HG3 0.11 0.35 -0.03 -0.04 2.34 2.73 3imyA1 THR 327 H -0.05 0.25 -0.02 -0.55 8.28 7.91 3imyA1 THR 327 HA 0.41 0.19 0.98 -0.75 4.39 5.22 3imyA1 THR 327 HB 0.15 0.14 -0.11 -0.04 4.32 4.45 3imyA1 THR 327 HG23 0.28 -0.03 -0.47 -0.04 1.22 0.96 3imyA1 LEU 328 H 0.15 0.54 0.29 -0.55 8.37 8.81 3imyA1 LEU 328 HA -0.05 0.35 0.80 -0.75 4.35 4.70 3imyA1 LEU 328 HB2 -0.17 -0.11 -0.05 -0.04 1.64 1.27 3imyA1 LEU 328 HB3 -0.20 0.12 -0.10 -0.04 1.64 1.42 3imyA1 LEU 328 HG -1.63 -0.11 -0.24 -0.04 1.64 -0.38 3imyA1 LEU 328 HD13 -0.55 -0.03 -0.27 -0.04 0.93 0.04 3imyA1 LEU 328 HD23 -0.21 0.09 -0.13 -0.04 0.89 0.60 3imyA1 THR 329 H -0.08 0.38 0.10 -0.55 8.28 8.14 3imyA1 THR 329 HA -0.01 0.25 0.93 -0.75 4.39 4.81 3imyA1 THR 329 HB -0.03 0.02 0.03 -0.04 4.32 4.30 3imyA1 THR 329 HG23 0.07 -0.03 -0.59 -0.04 1.22 0.63 3imyA1 LEU 330 H -0.00 0.98 0.28 -0.55 8.37 9.07 3imyA1 LEU 330 HA -0.06 0.16 0.82 -0.75 4.35 4.52 3imyA1 LEU 330 HB2 0.03 0.07 0.15 -0.04 1.64 1.84 3imyA1 LEU 330 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 3imyA1 LEU 330 HG -0.10 0.01 -0.05 -0.04 1.64 1.47 3imyA1 LEU 330 HD13 -0.09 0.04 -0.33 -0.04 0.93 0.51 3imyA1 LEU 330 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 3imyA1 ASN 331 H -0.03 0.22 0.13 -0.55 8.53 8.31 3imyA1 ASN 331 HA -0.02 0.08 0.33 -0.75 4.76 4.40 3imyA1 ASN 331 HB2 0.02 -0.02 -0.13 -0.04 2.88 2.70 3imyA1 ASN 331 HB3 0.02 0.00 0.20 -0.04 2.79 2.98 3imyA1 ASN 331 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 3imyA1 ASN 331 HD22 0.02 -0.00 0.12 -0.04 7.74 7.83 3imyA1 GLY 332 H -0.03 0.10 -0.79 -0.55 8.43 7.17 3imyA1 GLY 332 HA2 0.02 0.05 0.17 -0.51 4.01 3.74 3imyA1 GLY 332 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 3imyA1 GLU 333 H 0.02 0.20 -0.64 -0.55 8.60 7.64 3imyA1 GLU 333 HA 0.04 0.29 0.80 -0.75 4.29 4.67 3imyA1 GLU 333 HB2 0.03 -0.06 -0.03 -0.04 2.09 1.99 3imyA1 GLU 333 HB3 0.03 0.03 -0.01 -0.04 1.99 2.01 3imyA1 GLU 333 HG2 0.03 0.29 0.00 -0.04 2.34 2.62 3imyA1 GLU 333 HG3 0.03 -0.06 0.13 -0.04 2.34 2.40 3imyA1 MET 334 H 0.03 0.43 0.18 -0.55 8.47 8.56 3imyA1 MET 334 HA 0.01 0.23 0.51 -0.75 4.52 4.52 3imyA1 MET 334 HB2 0.08 0.01 0.08 -0.04 2.15 2.27 3imyA1 MET 334 HB3 0.08 -0.06 0.18 -0.04 2.03 2.20 3imyA1 MET 334 HG2 0.13 -0.04 -0.32 -0.04 2.63 2.36 3imyA1 MET 334 HG3 0.09 0.07 -0.03 -0.04 2.56 2.65 3imyA1 MET 334 HE3 0.14 0.05 -0.04 -0.04 2.10 2.21 3imyA1 ALA 335 H -0.10 0.41 0.12 -0.55 8.40 8.28 3imyA1 ALA 335 HA -0.04 0.43 1.08 -0.75 4.34 5.06 3imyA1 ALA 335 HB3 -0.47 -0.02 -0.12 -0.04 1.41 0.75 3imyA1 VAL 336 H 0.09 0.51 0.31 -0.55 8.24 8.60 3imyA1 VAL 336 HA 0.16 0.17 1.00 -0.75 4.13 4.70 3imyA1 VAL 336 HB 0.24 -0.06 0.09 -0.04 2.12 2.35 3imyA1 VAL 336 HG13 0.28 0.02 -0.21 -0.04 0.97 1.02 3imyA1 VAL 336 HG23 0.18 0.02 -0.15 -0.04 0.95 0.97 3imyA1 THR 337 H 0.16 0.10 0.20 -0.55 8.28 8.19 3imyA1 THR 337 HA 0.27 0.40 0.97 -0.75 4.39 5.28 3imyA1 THR 337 HB 0.01 0.03 0.23 -0.04 4.32 4.54 3imyA1 THR 337 HG23 0.12 0.07 0.03 -0.04 1.22 1.40 3imyA1 ARG 338 H -0.56 0.31 0.17 -0.55 8.46 7.83 3imyA1 ARG 338 HA -1.34 0.10 0.32 -0.75 4.34 2.67 3imyA1 ARG 338 HB2 -1.21 0.11 0.11 -0.04 1.90 0.87 3imyA1 ARG 338 HB3 -0.41 -0.05 0.15 -0.04 1.80 1.45 3imyA1 ARG 338 HG2 -0.24 -0.03 -0.32 -0.04 1.67 1.03 3imyA1 ARG 338 HG3 -0.40 0.02 -0.15 -0.04 1.67 1.10 3imyA1 ARG 338 HD2 -0.15 0.00 -0.03 -0.04 3.22 3.00 3imyA1 ARG 338 HD3 -0.11 -0.02 -0.06 -0.04 3.22 3.00 3imyA1 GLY 339 H -0.15 0.14 -0.03 -0.55 8.43 7.84 3imyA1 GLY 339 HA2 -0.05 0.04 0.38 -0.51 4.01 3.87 3imyA1 GLY 339 HA3 -0.04 0.09 0.29 -0.51 4.01 3.85 3imyA1 GLN 340 H 0.03 0.03 -0.33 -0.55 8.47 7.65 3imyA1 GLN 340 HA 0.09 0.23 0.51 -0.75 4.36 4.43 3imyA1 GLN 340 HB2 0.18 -0.02 0.15 -0.04 2.15 2.41 3imyA1 GLN 340 HB3 0.17 0.02 0.01 -0.04 2.02 2.17 3imyA1 GLN 340 HG2 0.05 0.18 0.03 -0.04 2.40 2.62 3imyA1 GLN 340 HG3 0.07 -0.17 0.08 -0.04 2.39 2.33 3imyA1 GLN 340 HE21 0.02 0.09 -0.36 -0.04 6.97 6.67 3imyA1 GLN 340 HE22 0.02 0.43 0.03 -0.04 7.69 8.13 3imyA1 LEU 341 H 0.14 0.52 -0.09 -0.55 8.37 8.40 3imyA1 LEU 341 HA 0.16 0.04 0.28 -0.75 4.35 4.08 3imyA1 LEU 341 HB2 0.15 0.02 0.01 -0.04 1.64 1.78 3imyA1 LEU 341 HB3 0.19 0.05 0.07 -0.04 1.64 1.91 3imyA1 LEU 341 HG 0.00 -0.06 -0.19 -0.04 1.64 1.34 3imyA1 LEU 341 HD13 -0.55 -0.00 -0.05 -0.04 0.93 0.29 3imyA1 LEU 341 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 3imyA1 LYS 342 H 0.05 0.66 -0.07 -0.55 8.42 8.50 3imyA1 LYS 342 HA 0.06 -0.01 0.48 -0.75 4.32 4.10 3imyA1 LYS 342 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 3imyA1 LYS 342 HB3 0.01 0.10 0.14 -0.04 1.79 2.00 3imyA1 LYS 342 HG2 0.01 0.08 -0.19 -0.04 1.46 1.32 3imyA1 LYS 342 HG3 0.02 -0.20 -0.06 -0.04 1.46 1.19 3imyA1 LYS 342 HD2 -0.01 -0.03 -0.17 -0.04 1.69 1.44 3imyA1 LYS 342 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 3imyA1 LYS 342 HE2 -0.01 0.06 -0.08 -0.04 2.99 2.93 3imyA1 LYS 342 HE3 -0.01 -0.14 -0.19 -0.04 2.99 2.61 3imyA1 ASN 343 H 0.08 0.68 -0.05 -0.55 8.53 8.68 3imyA1 ASN 343 HA 0.05 0.07 0.37 -0.75 4.76 4.51 3imyA1 ASN 343 HB2 0.07 0.21 0.21 -0.04 2.88 3.32 3imyA1 ASN 343 HB3 0.04 -0.12 0.05 -0.04 2.79 2.72 3imyA1 ASN 343 HD21 0.01 -0.19 0.04 -0.04 7.03 6.84 3imyA1 ASN 343 HD22 0.02 0.60 0.04 -0.04 7.74 8.36 3imyA1 GLY 344 H 0.25 0.46 -0.33 -0.55 8.43 8.26 3imyA1 GLY 344 HA2 0.19 -0.01 0.45 -0.51 4.01 4.13 3imyA1 GLY 344 HA3 0.53 0.02 0.21 -0.51 4.01 4.26 3imyA1 GLY 345 H 0.18 0.28 -0.54 -0.55 8.43 7.80 3imyA1 GLY 345 HA2 0.14 0.02 0.18 -0.51 4.01 3.84 3imyA1 GLY 345 HA3 0.33 0.18 0.79 -0.51 4.01 4.81 3imyA1 LEU 346 H 0.15 0.38 0.11 -0.55 8.37 8.46 3imyA1 LEU 346 HA 0.13 0.13 0.33 -0.75 4.35 4.19 3imyA1 LEU 346 HB2 0.07 0.13 -0.12 -0.04 1.64 1.68 3imyA1 LEU 346 HB3 0.07 -0.19 -0.12 -0.04 1.64 1.36 3imyA1 LEU 346 HG 0.02 0.06 -0.10 -0.04 1.64 1.57 3imyA1 LEU 346 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.67 3imyA1 LEU 346 HD23 0.18 0.01 -0.12 -0.04 0.89 0.92 3imyA1 GLY 347 H 0.07 0.52 -0.06 -0.55 8.43 8.41 3imyA1 GLY 347 HA2 0.02 0.09 0.28 -0.51 4.01 3.89 3imyA1 GLY 347 HA3 0.00 0.05 0.48 -0.51 4.01 4.03 3imyA1 VAL 348 H -0.01 0.21 0.22 -0.55 8.24 8.12 3imyA1 VAL 348 HA 0.01 -0.02 0.32 -0.75 4.13 3.68 3imyA1 VAL 348 HB -0.01 0.02 0.13 -0.04 2.12 2.22 3imyA1 VAL 348 HG13 -0.00 0.04 -0.03 -0.04 0.97 0.93 3imyA1 VAL 348 HG23 0.00 -0.00 0.04 -0.04 0.95 0.94 3imyA1 VAL 349 H 0.04 0.51 -0.20 -0.55 8.24 8.03 3imyA1 VAL 349 HA 0.03 0.06 0.51 -0.75 4.13 3.97 3imyA1 VAL 349 HB 0.08 0.08 0.10 -0.04 2.12 2.33 3imyA1 VAL 349 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 3imyA1 VAL 349 HG23 0.07 0.01 0.11 -0.04 0.95 1.10 3imyA1 SER 350 H 0.05 0.55 -0.44 -0.55 8.46 8.08 3imyA1 SER 350 HA 0.12 0.08 0.43 -0.75 4.49 4.36 3imyA1 SER 350 HB2 0.08 -0.03 -0.24 -0.04 3.95 3.72 3imyA1 SER 350 HB3 0.05 0.17 0.04 -0.04 3.93 4.15 3imyA1 ASP 351 H 0.04 0.22 -0.18 -0.55 8.40 7.92 3imyA1 ASP 351 HA 0.05 -0.01 0.37 -0.75 4.63 4.28 3imyA1 ASP 351 HB2 0.01 0.20 0.13 -0.04 2.71 3.01 3imyA1 ASP 351 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.64 3imyA1 ALA 352 H 0.04 0.43 -0.35 -0.55 8.40 7.97 3imyA1 ALA 352 HA 0.00 -0.00 0.25 -0.75 4.34 3.83 3imyA1 ALA 352 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 3imyA1 ILE 353 H 0.03 0.51 -0.14 -0.55 8.25 8.11 3imyA1 ILE 353 HA -0.07 0.05 0.47 -0.75 4.18 3.88 3imyA1 ILE 353 HB -0.00 0.05 0.09 -0.04 1.89 1.99 3imyA1 ILE 353 HG12 -0.07 -0.03 0.01 -0.04 1.49 1.35 3imyA1 ILE 353 HG13 -0.02 0.10 0.08 -0.04 1.21 1.33 3imyA1 ILE 353 HG23 -0.18 0.00 -0.12 -0.04 0.93 0.60 3imyA1 ILE 353 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 3imyA1 PHE 354 H 0.23 0.60 -0.19 -0.55 8.34 8.42 3imyA1 PHE 354 HA -0.10 0.05 0.35 -0.75 4.62 4.16 3imyA1 PHE 354 HB2 -0.03 0.08 0.13 -0.04 3.15 3.29 3imyA1 PHE 354 HB3 -0.06 -0.04 -0.05 -0.04 3.06 2.87 3imyA1 PHE 354 HD2 0.08 0.16 -0.06 -0.04 7.28 7.41 3imyA1 PHE 354 HE2 0.12 0.08 -0.22 -0.04 7.38 7.33 3imyA1 PHE 354 HZ 0.09 0.12 -0.41 -0.04 7.32 7.08 3imyA1 ASP 355 H 0.05 0.83 -0.03 -0.55 8.40 8.70 3imyA1 ASP 355 HA -0.05 -0.02 0.43 -0.75 4.63 4.23 3imyA1 ASP 355 HB2 -0.02 0.13 0.11 -0.04 2.71 2.89 3imyA1 ASP 355 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.57 3imyA1 LEU 356 H -0.07 0.48 -0.32 -0.55 8.37 7.91 3imyA1 LEU 356 HA -0.11 -0.01 0.37 -0.75 4.35 3.85 3imyA1 LEU 356 HB2 -0.10 0.03 0.08 -0.04 1.64 1.61 3imyA1 LEU 356 HB3 -0.11 0.12 0.17 -0.04 1.64 1.77 3imyA1 LEU 356 HG -0.15 -0.01 -0.32 -0.04 1.64 1.12 3imyA1 LEU 356 HD13 -0.18 -0.02 -0.00 -0.04 0.93 0.69 3imyA1 LEU 356 HD23 -0.13 0.00 -0.09 -0.04 0.89 0.63 3imyA1 GLY 357 H -0.18 0.61 -0.07 -0.55 8.43 8.25 3imyA1 GLY 357 HA2 -0.11 0.03 0.37 -0.51 4.01 3.79 3imyA1 GLY 357 HA3 -0.22 0.11 0.35 -0.51 4.01 3.74 3imyA1 MET 358 H -0.37 0.60 -0.15 -0.55 8.47 8.01 3imyA1 MET 358 HA -0.26 0.01 0.43 -0.75 4.52 3.95 3imyA1 MET 358 HB2 -0.15 0.11 0.12 -0.04 2.15 2.19 3imyA1 MET 358 HB3 -0.07 -0.07 -0.00 -0.04 2.03 1.84 3imyA1 MET 358 HG2 -0.31 -0.06 -0.01 -0.04 2.63 2.21 3imyA1 MET 358 HG3 -0.73 0.14 0.01 -0.04 2.56 1.94 3imyA1 MET 358 HE3 -0.04 0.01 -0.18 -0.04 2.10 1.85 3imyA1 SER 359 H -0.09 0.47 -0.30 -0.55 8.46 7.99 3imyA1 SER 359 HA 0.05 -0.01 0.37 -0.75 4.49 4.15 3imyA1 SER 359 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 3imyA1 SER 359 HB3 -0.07 0.20 0.22 -0.04 3.93 4.24 3imyA1 LEU 360 H -0.06 0.44 -0.28 -0.55 8.37 7.92 3imyA1 LEU 360 HA -0.11 0.01 0.45 -0.75 4.35 3.95 3imyA1 LEU 360 HB2 -0.07 0.19 0.06 -0.04 1.64 1.77 3imyA1 LEU 360 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.44 3imyA1 LEU 360 HG -0.26 0.13 -0.04 -0.04 1.64 1.43 3imyA1 LEU 360 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.58 3imyA1 LEU 360 HD23 -0.60 -0.03 -0.02 -0.04 0.89 0.19 3imyA1 SER 361 H 0.11 0.39 -0.43 -0.55 8.46 7.98 3imyA1 SER 361 HA 0.16 0.07 0.44 -0.75 4.49 4.40 3imyA1 SER 361 HB2 0.15 0.17 0.15 -0.04 3.95 4.38 3imyA1 SER 361 HB3 0.16 -0.08 0.02 -0.04 3.93 3.99 3imyA1 SER 362 H 0.21 0.28 -0.26 -0.55 8.46 8.14 3imyA1 SER 362 HA 0.13 0.06 0.35 -0.75 4.49 4.27 3imyA1 SER 362 HB2 0.07 0.03 -0.08 -0.04 3.95 3.93 3imyA1 SER 362 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 3imyA1 PHE 363 H 0.49 0.29 -0.52 -0.55 8.34 8.04 3imyA1 PHE 363 HA 0.34 0.03 0.34 -0.75 4.62 4.57 3imyA1 PHE 363 HB2 0.08 0.20 0.10 -0.04 3.15 3.50 3imyA1 PHE 363 HB3 0.15 -0.09 -0.02 -0.04 3.06 3.05 3imyA1 PHE 363 HD2 -0.26 0.00 0.01 -0.04 7.28 6.99 3imyA1 PHE 363 HE2 -0.26 0.00 -0.17 -0.04 7.38 6.92 3imyA1 PHE 363 HZ -0.14 -0.00 -0.14 -0.04 7.32 6.99 3imyA1 ASN 364 H 0.27 0.34 -0.39 -0.55 8.53 8.20 3imyA1 ASN 364 HA 0.20 0.06 0.32 -0.75 4.76 4.58 3imyA1 ASN 364 HB2 0.21 0.05 -0.16 -0.04 2.88 2.94 3imyA1 ASN 364 HB3 0.14 -0.07 0.17 -0.04 2.79 2.99 3imyA1 ASN 364 HD21 0.10 -0.07 0.00 -0.04 7.03 7.02 3imyA1 ASN 364 HD22 0.13 0.10 -0.16 -0.04 7.74 7.77 3imyA1 LEU 365 H 0.23 0.10 -0.15 -0.55 8.37 8.01 3imyA1 LEU 365 HA 0.35 0.03 0.38 -0.75 4.35 4.36 3imyA1 LEU 365 HB2 0.11 0.04 -0.01 -0.04 1.64 1.73 3imyA1 LEU 365 HB3 0.15 -0.08 0.01 -0.04 1.64 1.67 3imyA1 LEU 365 HG 0.17 0.06 -0.05 -0.04 1.64 1.78 3imyA1 LEU 365 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 3imyA1 LEU 365 HD23 0.37 0.02 -0.17 -0.04 0.89 1.08 3imyA1 ASP 366 H 0.27 -0.00 0.20 -0.55 8.40 8.32 3imyA1 ASP 366 HA 0.14 0.34 0.82 -0.75 4.63 5.17 3imyA1 ASP 366 HB2 0.16 -0.07 0.22 -0.04 2.71 2.98 3imyA1 ASP 366 HB3 0.18 0.21 0.09 -0.04 2.70 3.14 3imyA1 ASP 367 H 0.11 0.23 0.14 -0.55 8.40 8.33 3imyA1 ASP 367 HA 0.16 0.14 0.31 -0.75 4.63 4.49 3imyA1 ASP 367 HB2 0.09 -0.04 0.09 -0.04 2.71 2.81 3imyA1 ASP 367 HB3 0.13 0.08 0.02 -0.04 2.70 2.90 3imyA1 THR 368 H 0.09 0.06 -0.26 -0.55 8.28 7.63 3imyA1 THR 368 HA -0.08 0.13 0.41 -0.75 4.39 4.10 3imyA1 THR 368 HB -0.11 -0.02 0.07 -0.04 4.32 4.22 3imyA1 THR 368 HG23 -0.86 0.02 -0.11 -0.04 1.22 0.23 3imyA1 GLU 369 H 0.11 0.04 -0.19 -0.55 8.60 8.01 3imyA1 GLU 369 HA -0.08 0.06 0.41 -0.75 4.29 3.93 3imyA1 GLU 369 HB2 0.26 -0.14 0.21 -0.04 2.09 2.39 3imyA1 GLU 369 HB3 0.35 0.07 0.00 -0.04 1.99 2.37 3imyA1 GLU 369 HG2 0.76 0.04 0.00 -0.04 2.34 3.11 3imyA1 GLU 369 HG3 0.57 -0.06 -0.02 -0.04 2.34 2.79 3imyA1 VAL 370 H -0.02 0.56 -0.16 -0.55 8.24 8.06 3imyA1 VAL 370 HA -0.17 0.04 0.44 -0.75 4.13 3.69 3imyA1 VAL 370 HB -0.14 0.05 0.02 -0.04 2.12 2.00 3imyA1 VAL 370 HG13 -0.39 0.01 -0.16 -0.04 0.97 0.39 3imyA1 VAL 370 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 3imyA1 ALA 371 H -0.24 0.60 -0.19 -0.55 8.40 8.02 3imyA1 ALA 371 HA -0.55 0.06 0.42 -0.75 4.34 3.52 3imyA1 ALA 371 HB3 -0.03 0.03 0.00 -0.04 1.41 1.38 3imyA1 LEU 372 H -0.38 0.57 -0.16 -0.55 8.37 7.85 3imyA1 LEU 372 HA -0.30 0.00 0.29 -0.75 4.35 3.59 3imyA1 LEU 372 HB2 -1.31 0.09 0.14 -0.04 1.64 0.53 3imyA1 LEU 372 HB3 -1.02 -0.06 -0.04 -0.04 1.64 0.48 3imyA1 LEU 372 HG -0.32 0.08 0.04 -0.04 1.64 1.40 3imyA1 LEU 372 HD13 -0.35 -0.03 -0.10 -0.04 0.93 0.40 3imyA1 LEU 372 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3imyA1 LEU 373 H -0.40 0.55 -0.17 -0.55 8.37 7.79 3imyA1 LEU 373 HA 0.09 -0.04 0.34 -0.75 4.35 3.98 3imyA1 LEU 373 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 3imyA1 LEU 373 HB3 -0.15 0.14 0.04 -0.04 1.64 1.62 3imyA1 LEU 373 HG -0.07 0.01 -0.09 -0.04 1.64 1.45 3imyA1 LEU 373 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.97 3imyA1 LEU 373 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 3imyA1 GLN 374 H -0.31 0.45 -0.47 -0.55 8.47 7.60 3imyA1 GLN 374 HA -0.21 -0.01 0.37 -0.75 4.36 3.75 3imyA1 GLN 374 HB2 -0.57 0.19 0.18 -0.04 2.15 1.91 3imyA1 GLN 374 HB3 -0.59 -0.05 -0.01 -0.04 2.02 1.33 3imyA1 GLN 374 HG2 -0.39 -0.10 -0.00 -0.04 2.40 1.87 3imyA1 GLN 374 HG3 -0.48 0.39 0.07 -0.04 2.39 2.33 3imyA1 GLN 374 HE21 -0.98 0.01 -0.06 -0.04 6.97 5.90 3imyA1 GLN 374 HE22 -1.94 0.03 -0.02 -0.04 7.69 5.71 3imyA1 ALA 375 H -0.22 0.51 -0.07 -0.55 8.40 8.07 3imyA1 ALA 375 HA -0.24 0.01 0.36 -0.75 4.34 3.72 3imyA1 ALA 375 HB3 -1.28 0.00 0.06 -0.04 1.41 0.15 3imyA1 VAL 376 H -0.17 0.62 -0.11 -0.55 8.24 8.02 3imyA1 VAL 376 HA 0.05 -0.04 0.42 -0.75 4.13 3.81 3imyA1 VAL 376 HB 0.04 0.15 0.08 -0.04 2.12 2.35 3imyA1 VAL 376 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.81 3imyA1 VAL 376 HG23 0.24 0.01 -0.06 -0.04 0.95 1.10 3imyA1 LEU 377 H -0.07 0.53 -0.21 -0.55 8.37 8.08 3imyA1 LEU 377 HA -0.02 -0.03 0.44 -0.75 4.35 3.98 3imyA1 LEU 377 HB2 -0.08 0.17 0.16 -0.04 1.64 1.84 3imyA1 LEU 377 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 3imyA1 LEU 377 HG -0.06 0.08 0.03 -0.04 1.64 1.64 3imyA1 LEU 377 HD13 -0.11 -0.04 -0.17 -0.04 0.93 0.57 3imyA1 LEU 377 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.74 3imyA1 LEU 378 H -0.05 0.58 -0.12 -0.55 8.37 8.23 3imyA1 LEU 378 HA 0.01 0.01 0.36 -0.75 4.35 3.98 3imyA1 LEU 378 HB2 -0.01 0.00 0.04 -0.04 1.64 1.64 3imyA1 LEU 378 HB3 -0.05 0.08 0.16 -0.04 1.64 1.79 3imyA1 LEU 378 HG 0.11 -0.04 -0.25 -0.04 1.64 1.43 3imyA1 LEU 378 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.82 3imyA1 LEU 378 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.50 3imyA1 MET 379 H 0.03 0.62 -0.12 -0.55 8.47 8.45 3imyA1 MET 379 HA 0.14 0.05 0.46 -0.75 4.52 4.42 3imyA1 MET 379 HB2 0.19 0.01 0.16 -0.04 2.15 2.47 3imyA1 MET 379 HB3 0.22 0.00 0.19 -0.04 2.03 2.41 3imyA1 MET 379 HG2 0.17 0.13 -0.04 -0.04 2.63 2.85 3imyA1 MET 379 HG3 0.47 -0.14 -0.16 -0.04 2.56 2.69 3imyA1 MET 379 HE3 0.14 0.00 -0.22 -0.04 2.10 1.98 3imyA1 SER 380 H 0.06 0.57 -0.20 -0.55 8.46 8.34 3imyA1 SER 380 HA 0.05 0.08 0.90 -0.75 4.49 4.75 3imyA1 SER 380 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 3imyA1 SER 380 HB3 0.02 -0.17 0.03 -0.04 3.93 3.76 3imyA1 SER 381 H 0.04 0.21 0.07 -0.55 8.46 8.23 3imyA1 SER 381 HA 0.03 0.14 0.38 -0.75 4.49 4.28 3imyA1 SER 381 HB2 0.01 -0.03 0.15 -0.04 3.95 4.03 3imyA1 SER 381 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86 3imyA1 ASP 382 H 0.02 0.07 -0.39 -0.55 8.40 7.55 3imyA1 ASP 382 HA 0.01 0.10 0.49 -0.75 4.63 4.47 3imyA1 ASP 382 HB2 0.00 0.00 0.07 -0.04 2.71 2.75 3imyA1 ASP 382 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 3imyA1 ARG 383 H 0.01 0.22 -0.47 -0.55 8.46 7.67 3imyA1 ARG 383 HA 0.01 0.07 0.36 -0.75 4.34 4.03 3imyA1 ARG 383 HB2 0.02 0.26 0.16 -0.04 1.90 2.30 3imyA1 ARG 383 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.67 3imyA1 ARG 383 HG2 0.02 0.05 -0.01 -0.04 1.67 1.68 3imyA1 ARG 383 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 3imyA1 ARG 383 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 3imyA1 ARG 383 HD3 0.01 -0.12 -0.02 -0.04 3.22 3.05 3imyA1 PRO 384 HA 0.00 0.02 0.44 -0.51 4.44 4.40 3imyA1 PRO 384 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 3imyA1 PRO 384 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 3imyA1 PRO 384 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 3imyA1 PRO 384 HG3 0.00 0.02 0.10 -0.04 2.03 2.12 3imyA1 PRO 384 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 3imyA1 PRO 384 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 3imyA1 GLY 385 H -0.00 0.12 0.17 -0.55 8.43 8.18 3imyA1 GLY 385 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.82 3imyA1 GLY 385 HA3 -0.00 0.11 0.51 -0.51 4.01 4.11 3imyA1 LEU 386 H -0.00 0.33 -0.41 -0.55 8.37 7.74 3imyA1 LEU 386 HA -0.00 -0.02 0.34 -0.75 4.35 3.92 3imyA1 LEU 386 HB2 0.00 0.12 0.06 -0.04 1.64 1.78 3imyA1 LEU 386 HB3 -0.00 -0.13 0.11 -0.04 1.64 1.58 3imyA1 LEU 386 HG 0.01 0.18 -0.09 -0.04 1.64 1.69 3imyA1 LEU 386 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 3imyA1 LEU 386 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 3imyA1 ALA 387 H -0.01 0.05 0.15 -0.55 8.40 8.05 3imyA1 ALA 387 HA -0.01 0.24 0.68 -0.75 4.34 4.50 3imyA1 ALA 387 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 3imyA1 VAL 389 HA -0.01 0.03 0.31 -0.75 4.13 3.71 3imyA1 VAL 389 HB -0.02 -0.09 0.09 -0.04 2.12 2.06 3imyA1 VAL 389 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.87 3imyA1 VAL 389 HG23 -0.01 0.04 -0.20 -0.04 0.95 0.75 3imyA1 GLU 390 H -0.03 0.24 0.21 -0.55 8.60 8.47 3imyA1 GLU 390 HA -0.04 0.05 0.34 -0.75 4.29 3.89 3imyA1 GLU 390 HB2 -0.05 0.02 0.16 -0.04 2.09 2.18 3imyA1 GLU 390 HB3 -0.05 0.01 0.05 -0.04 1.99 1.96 3imyA1 GLU 390 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 3imyA1 GLU 390 HG3 -0.03 0.02 0.12 -0.04 2.34 2.42 3imyA1 ARG 391 H -0.09 0.18 -0.23 -0.55 8.46 7.77 3imyA1 ARG 391 HA -0.26 0.07 0.39 -0.75 4.34 3.79 3imyA1 ARG 391 HB2 -0.13 -0.00 0.04 -0.04 1.90 1.76 3imyA1 ARG 391 HB3 -0.16 0.05 -0.05 -0.04 1.80 1.59 3imyA1 ARG 391 HG2 -0.58 0.07 -0.14 -0.04 1.67 0.98 3imyA1 ARG 391 HG3 -0.43 -0.06 0.04 -0.04 1.67 1.17 3imyA1 ARG 391 HD2 -0.10 -0.06 -0.01 -0.04 3.22 3.01 3imyA1 ARG 391 HD3 -0.07 0.07 -0.04 -0.04 3.22 3.15 3imyA1 ILE 392 H -0.08 0.14 -0.20 -0.55 8.25 7.57 3imyA1 ILE 392 HA 0.08 0.09 0.50 -0.75 4.18 4.10 3imyA1 ILE 392 HB 0.02 0.06 0.05 -0.04 1.89 1.98 3imyA1 ILE 392 HG12 0.13 0.08 -0.06 -0.04 1.49 1.59 3imyA1 ILE 392 HG13 0.03 -0.10 -0.07 -0.04 1.21 1.02 3imyA1 ILE 392 HG23 0.10 0.03 -0.34 -0.04 0.93 0.69 3imyA1 ILE 392 HD13 0.02 0.03 -0.00 -0.04 0.88 0.88 3imyA1 GLU 393 H -0.03 0.65 -0.20 -0.55 8.60 8.48 3imyA1 GLU 393 HA 0.04 0.05 0.54 -0.75 4.29 4.17 3imyA1 GLU 393 HB2 -0.02 0.13 0.12 -0.04 2.09 2.28 3imyA1 GLU 393 HB3 0.00 -0.06 -0.03 -0.04 1.99 1.86 3imyA1 GLU 393 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3imyA1 GLU 393 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 3imyA1 LYS 394 H -0.12 0.46 -0.13 -0.55 8.42 8.09 3imyA1 LYS 394 HA -0.03 -0.01 0.49 -0.75 4.32 4.02 3imyA1 LYS 394 HB2 -0.29 0.15 0.19 -0.04 1.87 1.88 3imyA1 LYS 394 HB3 -0.09 -0.06 0.04 -0.04 1.79 1.63 3imyA1 LYS 394 HG2 -0.06 -0.07 0.05 -0.04 1.46 1.34 3imyA1 LYS 394 HG3 -0.10 0.30 0.11 -0.04 1.46 1.74 3imyA1 LYS 394 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.47 3imyA1 LYS 394 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.53 3imyA1 LYS 394 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3imyA1 LYS 394 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.80 3imyA1 TYR 395 H -0.12 0.52 -0.22 -0.55 8.29 7.91 3imyA1 TYR 395 HA -0.06 -0.02 0.35 -0.75 4.56 4.07 3imyA1 TYR 395 HB2 0.11 0.16 0.16 -0.04 3.06 3.45 3imyA1 TYR 395 HB3 0.18 -0.05 -0.05 -0.04 2.98 3.02 3imyA1 TYR 395 HD2 0.01 -0.05 -0.10 -0.04 7.15 6.97 3imyA1 TYR 395 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.72 3imyA1 GLN 396 H 0.21 0.60 -0.02 -0.55 8.47 8.72 3imyA1 GLN 396 HA 0.38 0.02 0.45 -0.75 4.36 4.46 3imyA1 GLN 396 HB2 0.16 0.34 0.27 -0.04 2.15 2.88 3imyA1 GLN 396 HB3 0.12 -0.07 0.15 -0.04 2.02 2.18 3imyA1 GLN 396 HG2 0.16 -0.19 -0.02 -0.04 2.40 2.31 3imyA1 GLN 396 HG3 0.15 0.06 0.13 -0.04 2.39 2.68 3imyA1 GLN 396 HE21 0.04 -0.18 -0.03 -0.04 6.97 6.77 3imyA1 GLN 396 HE22 0.06 0.57 -0.02 -0.04 7.69 8.26 3imyA1 ASP 397 H 0.10 0.61 -0.12 -0.55 8.40 8.44 3imyA1 ASP 397 HA 0.10 -0.03 0.40 -0.75 4.63 4.34 3imyA1 ASP 397 HB2 0.03 0.16 0.16 -0.04 2.71 3.02 3imyA1 ASP 397 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 3imyA1 SER 398 H 0.04 0.54 -0.29 -0.55 8.46 8.20 3imyA1 SER 398 HA -0.04 -0.05 0.45 -0.75 4.49 4.09 3imyA1 SER 398 HB2 -0.04 0.02 0.11 -0.04 3.95 4.01 3imyA1 SER 398 HB3 -0.14 0.24 0.20 -0.04 3.93 4.18 3imyA1 PHE 399 H 0.09 0.58 -0.11 -0.55 8.34 8.34 3imyA1 PHE 399 HA 0.02 -0.02 0.50 -0.75 4.62 4.36 3imyA1 PHE 399 HB2 0.08 0.15 0.16 -0.04 3.15 3.50 3imyA1 PHE 399 HB3 0.06 -0.05 -0.03 -0.04 3.06 2.99 3imyA1 PHE 399 HD2 0.02 -0.00 -0.12 -0.04 7.28 7.14 3imyA1 PHE 399 HE2 -0.04 -0.00 -0.08 -0.04 7.38 7.22 3imyA1 PHE 399 HZ -0.10 -0.02 -0.05 -0.04 7.32 7.11 3imyA1 LEU 400 H 0.25 0.89 0.07 -0.55 8.37 9.04 3imyA1 LEU 400 HA 0.48 -0.01 0.39 -0.75 4.35 4.45 3imyA1 LEU 400 HB2 0.18 0.09 0.12 -0.04 1.64 1.99 3imyA1 LEU 400 HB3 0.33 -0.07 0.03 -0.04 1.64 1.88 3imyA1 LEU 400 HG 0.25 0.07 0.03 -0.04 1.64 1.96 3imyA1 LEU 400 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 3imyA1 LEU 400 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.11 3imyA1 LEU 401 H 0.03 0.48 -0.49 -0.55 8.37 7.84 3imyA1 LEU 401 HA -0.28 0.03 0.47 -0.75 4.35 3.82 3imyA1 LEU 401 HB2 -0.06 0.21 0.12 -0.04 1.64 1.88 3imyA1 LEU 401 HB3 -0.11 0.05 0.09 -0.04 1.64 1.63 3imyA1 LEU 401 HG -0.31 -0.06 -0.04 -0.04 1.64 1.19 3imyA1 LEU 401 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.78 3imyA1 LEU 401 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 3imyA1 ALA 402 H -0.05 0.53 0.00 -0.55 8.40 8.33 3imyA1 ALA 402 HA -0.14 -0.04 0.55 -0.75 4.34 3.95 3imyA1 ALA 402 HB3 -0.05 0.03 0.14 -0.04 1.41 1.49 3imyA1 PHE 403 H 0.17 0.62 -0.23 -0.55 8.34 8.35 3imyA1 PHE 403 HA 0.08 -0.00 0.33 -0.75 4.62 4.27 3imyA1 PHE 403 HB2 0.18 0.20 0.05 -0.04 3.15 3.54 3imyA1 PHE 403 HB3 0.24 0.07 0.11 -0.04 3.06 3.44 3imyA1 PHE 403 HD2 0.27 -0.02 -0.05 -0.04 7.28 7.44 3imyA1 PHE 403 HE2 0.19 -0.02 -0.06 -0.04 7.38 7.45 3imyA1 PHE 403 HZ 0.12 0.04 -0.02 -0.04 7.32 7.41 3imyA1 GLU 404 H -0.42 0.61 -0.08 -0.55 8.60 8.17 3imyA1 GLU 404 HA -1.08 -0.02 0.42 -0.75 4.29 2.86 3imyA1 GLU 404 HB2 -1.54 0.07 0.15 -0.04 2.09 0.73 3imyA1 GLU 404 HB3 -0.66 0.08 0.10 -0.04 1.99 1.48 3imyA1 GLU 404 HG2 -0.46 0.03 -0.10 -0.04 2.34 1.76 3imyA1 GLU 404 HG3 -1.42 -0.08 0.06 -0.04 2.34 0.85 3imyA1 HIS 405 H -0.34 0.42 -0.31 -0.55 8.41 7.63 3imyA1 HIS 405 HA -0.11 0.33 0.57 -0.75 4.63 4.66 3imyA1 HIS 405 HB2 -0.17 -0.01 0.05 -0.04 3.26 3.09 3imyA1 HIS 405 HB3 -0.15 -0.21 -0.45 -0.04 3.20 2.34 3imyA1 HIS 405 HD2 -0.13 0.02 -0.12 -0.04 6.97 6.70 3imyA1 HIS 405 HE1 -0.05 -0.10 -0.05 -0.04 7.75 7.50 3imyA1 TYR 406 H 0.12 0.62 -0.15 -0.55 8.29 8.33 3imyA1 TYR 406 HA -0.02 -0.01 0.50 -0.75 4.56 4.28 3imyA1 TYR 406 HB2 -0.07 0.05 0.12 -0.04 3.06 3.12 3imyA1 TYR 406 HB3 0.22 0.14 0.13 -0.04 2.98 3.43 3imyA1 TYR 406 HD2 0.04 0.03 -0.08 -0.04 7.15 7.10 3imyA1 TYR 406 HE2 0.40 -0.04 -0.02 -0.04 6.85 7.15 3imyA1 ILE 407 H 0.16 0.47 -0.21 -0.55 8.25 8.12 3imyA1 ILE 407 HA 0.21 0.02 0.55 -0.75 4.18 4.21 3imyA1 ILE 407 HB 0.02 0.14 0.16 -0.04 1.89 2.17 3imyA1 ILE 407 HG12 0.38 0.27 0.02 -0.04 1.49 2.13 3imyA1 ILE 407 HG13 0.42 -0.07 -0.04 -0.04 1.21 1.47 3imyA1 ILE 407 HG23 0.31 -0.03 -0.08 -0.04 0.93 1.09 3imyA1 ILE 407 HD13 0.63 -0.02 -0.04 -0.04 0.88 1.41 3imyA1 ASN 408 H 0.01 0.55 -0.09 -0.55 8.53 8.46 3imyA1 ASN 408 HA -0.01 -0.03 0.48 -0.75 4.76 4.44 3imyA1 ASN 408 HB2 0.02 0.20 0.03 -0.04 2.88 3.09 3imyA1 ASN 408 HB3 -0.02 0.06 -0.20 -0.04 2.79 2.58 3imyA1 ASN 408 HD21 0.00 -0.17 -0.09 -0.04 7.03 6.73 3imyA1 ASN 408 HD22 0.04 0.75 -0.06 -0.04 7.74 8.43 3imyA1 TYR 409 H 0.11 0.53 -0.15 -0.55 8.29 8.23 3imyA1 TYR 409 HA -0.03 0.03 0.44 -0.75 4.56 4.25 3imyA1 TYR 409 HB2 0.05 -0.09 0.16 -0.04 3.06 3.14 3imyA1 TYR 409 HB3 -0.12 0.09 0.24 -0.04 2.98 3.16 3imyA1 TYR 409 HD2 -0.20 0.04 0.04 -0.04 7.15 6.99 3imyA1 TYR 409 HE2 0.08 -0.05 -0.02 -0.04 6.85 6.82 3imyA1 ARG 410 H -0.15 0.35 -0.24 -0.55 8.46 7.87 3imyA1 ARG 410 HA -0.61 0.01 0.45 -0.75 4.34 3.44 3imyA1 ARG 410 HB2 -0.05 0.02 0.20 -0.04 1.90 2.03 3imyA1 ARG 410 HB3 -0.39 -0.05 0.01 -0.04 1.80 1.32 3imyA1 ARG 410 HG2 -0.56 -0.00 0.04 -0.04 1.67 1.10 3imyA1 ARG 410 HG3 -0.30 -0.08 -0.01 -0.04 1.67 1.24 3imyA1 ARG 410 HD2 -0.22 0.05 0.05 -0.04 3.22 3.06 3imyA1 ARG 410 HD3 0.04 -0.09 0.02 -0.04 3.22 3.14 3imyA1 LYS 411 H -0.15 0.40 -0.29 -0.55 8.42 7.82 3imyA1 LYS 411 HA -0.14 -0.02 0.39 -0.75 4.32 3.79 3imyA1 LYS 411 HB2 -0.18 -0.09 0.14 -0.04 1.87 1.69 3imyA1 LYS 411 HB3 -0.12 0.06 0.09 -0.04 1.79 1.78 3imyA1 LYS 411 HG2 -0.25 0.18 -0.65 -0.04 1.46 0.70 3imyA1 LYS 411 HG3 -0.27 0.11 -0.16 -0.04 1.46 1.09 3imyA1 LYS 411 HD2 -0.12 -0.06 -0.01 -0.04 1.69 1.45 3imyA1 LYS 411 HD3 -0.08 -0.09 0.01 -0.04 1.68 1.49 3imyA1 LYS 411 HE2 -0.07 0.00 0.03 -0.04 2.99 2.91 3imyA1 LYS 411 HE3 -0.10 0.13 0.02 -0.04 2.99 2.99 3imyA1 HIS 412 H -0.14 0.04 -0.05 -0.55 8.41 7.70 3imyA1 HIS 412 HA -0.43 0.12 0.54 -0.75 4.63 4.10 3imyA1 HIS 412 HB2 -0.99 -0.10 0.06 -0.04 3.26 2.20 3imyA1 HIS 412 HB3 -0.57 0.04 -0.02 -0.04 3.20 2.60 3imyA1 HIS 412 HD2 -0.44 -0.02 0.02 -0.04 6.97 6.49 3imyA1 HIS 412 HE1 0.14 0.16 -0.03 -0.04 7.75 7.97 3imyA1 HIS 413 H -0.20 0.18 0.08 -0.55 8.41 7.93 3imyA1 HIS 413 HA -0.05 0.16 0.73 -0.75 4.63 4.71 3imyA1 HIS 413 HB2 -0.04 -0.00 0.21 -0.04 3.26 3.39 3imyA1 HIS 413 HB3 -0.04 -0.04 0.16 -0.04 3.20 3.24 3imyA1 HIS 413 HD2 -0.06 -0.04 0.06 -0.04 6.97 6.89 3imyA1 HIS 413 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.61 3imyA1 VAL 414 H -0.03 0.38 -0.59 -0.55 8.24 7.45 3imyA1 VAL 414 HA 0.02 0.13 0.65 -0.75 4.13 4.18 3imyA1 VAL 414 HB 0.13 -0.06 -0.04 -0.04 2.12 2.11 3imyA1 VAL 414 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.61 3imyA1 VAL 414 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 3imyA1 THR 415 H -0.01 0.16 0.04 -0.55 8.28 7.92 3imyA1 THR 415 HA -0.07 0.06 0.46 -0.75 4.39 4.09 3imyA1 THR 415 HB -0.11 0.03 0.05 -0.04 4.32 4.26 3imyA1 THR 415 HG23 -0.03 0.01 0.06 -0.04 1.22 1.23 3imyA1 HIS 416 H -0.14 0.14 0.18 -0.55 8.41 8.05 3imyA1 HIS 416 HA 0.09 0.00 0.33 -0.75 4.63 4.30 3imyA1 HIS 416 HB2 0.02 0.24 0.06 -0.04 3.26 3.54 3imyA1 HIS 416 HB3 0.02 -0.06 0.17 -0.04 3.20 3.28 3imyA1 HIS 416 HD2 0.01 0.04 -0.12 -0.04 6.97 6.86 3imyA1 HIS 416 HE1 0.03 0.03 -0.00 -0.04 7.75 7.76 3imyA1 PHE 417 H 0.24 0.22 -0.12 -0.55 8.34 8.13 3imyA1 PHE 417 HA -0.08 0.11 0.16 -0.75 4.62 4.05 3imyA1 PHE 417 HB2 -0.03 0.26 0.09 -0.04 3.15 3.44 3imyA1 PHE 417 HB3 0.06 -0.10 0.11 -0.04 3.06 3.08 3imyA1 PHE 417 HD2 -0.13 -0.03 -0.09 -0.04 7.28 6.99 3imyA1 PHE 417 HE2 -0.28 0.01 -0.01 -0.04 7.38 7.06 3imyA1 PHE 417 HZ -0.32 0.13 -0.02 -0.04 7.32 7.07 3imyA1 TRP 418 H 0.42 0.10 -0.10 -0.55 7.97 7.84 3imyA1 TRP 418 HA -0.13 0.05 0.30 -0.75 4.62 4.08 3imyA1 TRP 418 HB2 0.03 0.03 0.10 -0.04 3.23 3.35 3imyA1 TRP 418 HB3 0.02 0.03 0.10 -0.04 3.23 3.33 3imyA1 TRP 418 HD1 -0.02 0.01 -0.05 -0.04 7.22 7.12 3imyA1 TRP 418 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.08 3imyA1 TRP 418 HE3 -0.26 0.00 -0.02 -0.04 7.59 7.27 3imyA1 TRP 418 HZ2 -0.07 0.02 0.01 -0.04 7.44 7.35 3imyA1 TRP 418 HZ3 -1.72 0.02 -0.14 -0.04 7.13 5.24 3imyA1 TRP 418 HH2 -0.26 0.00 -0.01 -0.04 7.19 6.88 3imyA1 PRO 419 HA -0.37 0.00 0.38 -0.51 4.44 3.95 3imyA1 PRO 419 HB2 -0.06 0.13 -0.03 -0.04 2.28 2.28 3imyA1 PRO 419 HB3 -0.10 0.01 0.05 -0.04 2.02 1.95 3imyA1 PRO 419 HG2 0.06 0.03 0.03 -0.04 2.03 2.12 3imyA1 PRO 419 HG3 0.09 0.03 0.04 -0.04 2.03 2.15 3imyA1 PRO 419 HD2 0.21 0.03 -0.33 -0.04 3.68 3.54 3imyA1 PRO 419 HD3 0.39 0.07 0.06 -0.04 3.65 4.12 3imyA1 LYS 420 H -0.08 0.53 -0.42 -0.55 8.42 7.90 3imyA1 LYS 420 HA -0.05 -0.02 0.42 -0.75 4.32 3.91 3imyA1 LYS 420 HB2 -0.13 0.17 0.14 -0.04 1.87 2.02 3imyA1 LYS 420 HB3 0.16 -0.07 -0.03 -0.04 1.79 1.81 3imyA1 LYS 420 HG2 0.02 -0.10 -0.00 -0.04 1.46 1.34 3imyA1 LYS 420 HG3 0.03 0.14 0.04 -0.04 1.46 1.63 3imyA1 LYS 420 HD2 -0.11 -0.00 -0.20 -0.04 1.69 1.34 3imyA1 LYS 420 HD3 -0.07 -0.06 -0.06 -0.04 1.68 1.44 3imyA1 LYS 420 HE2 0.04 -0.11 -0.03 -0.04 2.99 2.85 3imyA1 LYS 420 HE3 0.09 0.21 0.01 -0.04 2.99 3.26 3imyA1 LEU 421 H -0.29 0.69 0.04 -0.55 8.37 8.27 3imyA1 LEU 421 HA -0.26 0.01 0.50 -0.75 4.35 3.84 3imyA1 LEU 421 HB2 -0.45 0.10 0.14 -0.04 1.64 1.39 3imyA1 LEU 421 HB3 -0.70 -0.03 0.07 -0.04 1.64 0.93 3imyA1 LEU 421 HG -0.21 -0.04 -0.04 -0.04 1.64 1.31 3imyA1 LEU 421 HD13 -0.25 -0.01 0.03 -0.04 0.93 0.65 3imyA1 LEU 421 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.59 3imyA1 LEU 422 H -0.71 0.54 -0.04 -0.55 8.37 7.62 3imyA1 LEU 422 HA -0.44 -0.03 0.33 -0.75 4.35 3.46 3imyA1 LEU 422 HB2 -0.40 0.14 0.08 -0.04 1.64 1.42 3imyA1 LEU 422 HB3 -0.34 -0.05 0.04 -0.04 1.64 1.25 3imyA1 LEU 422 HG -1.41 0.18 -0.06 -0.04 1.64 0.30 3imyA1 LEU 422 HD13 -0.43 -0.02 -0.05 -0.04 0.93 0.39 3imyA1 LEU 422 HD23 -1.15 -0.02 -0.03 -0.04 0.89 -0.35 3imyA1 MET 423 H -0.22 0.45 -0.41 -0.55 8.47 7.74 3imyA1 MET 423 HA -0.13 -0.03 0.53 -0.75 4.52 4.13 3imyA1 MET 423 HB2 -0.11 0.25 0.14 -0.04 2.15 2.39 3imyA1 MET 423 HB3 -0.09 -0.07 0.01 -0.04 2.03 1.85 3imyA1 MET 423 HG2 -0.09 -0.07 0.03 -0.04 2.63 2.46 3imyA1 MET 423 HG3 -0.12 0.15 0.05 -0.04 2.56 2.59 3imyA1 MET 423 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.04 3imyA1 LYS 424 H -0.22 0.56 -0.12 -0.55 8.42 8.08 3imyA1 LYS 424 HA -0.18 0.01 0.59 -0.75 4.32 3.98 3imyA1 LYS 424 HB2 -0.32 0.24 0.26 -0.04 1.87 2.01 3imyA1 LYS 424 HB3 -0.24 -0.05 -0.05 -0.04 1.79 1.41 3imyA1 LYS 424 HG2 -0.56 -0.02 -0.01 -0.04 1.46 0.83 3imyA1 LYS 424 HG3 -0.29 -0.04 0.03 -0.04 1.46 1.11 3imyA1 LYS 424 HD2 -0.22 -0.07 -0.06 -0.04 1.69 1.29 3imyA1 LYS 424 HD3 -0.50 0.09 -0.02 -0.04 1.68 1.20 3imyA1 LYS 424 HE2 -0.53 0.02 -0.13 -0.04 2.99 2.30 3imyA1 LYS 424 HE3 -0.27 -0.00 -0.04 -0.04 2.99 2.64 3imyA1 VAL 425 H -0.18 0.35 -0.16 -0.55 8.24 7.69 3imyA1 VAL 425 HA -0.10 0.03 0.34 -0.75 4.13 3.64 3imyA1 VAL 425 HB -0.13 0.23 0.15 -0.04 2.12 2.33 3imyA1 VAL 425 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 3imyA1 VAL 425 HG23 -0.11 0.00 -0.00 -0.04 0.95 0.80 3imyA1 THR 426 H -0.11 0.35 -0.22 -0.55 8.28 7.75 3imyA1 THR 426 HA -0.06 0.01 0.39 -0.75 4.39 3.98 3imyA1 THR 426 HB -0.08 0.19 0.16 -0.04 4.32 4.55 3imyA1 THR 426 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.03 3imyA1 ASP 427 H -0.09 0.51 -0.12 -0.55 8.40 8.15 3imyA1 ASP 427 HA -0.05 -0.02 0.45 -0.75 4.63 4.25 3imyA1 ASP 427 HB2 -0.10 0.15 0.14 -0.04 2.71 2.86 3imyA1 ASP 427 HB3 -0.07 -0.05 0.03 -0.04 2.70 2.57 3imyA1 LEU 428 H -0.09 0.53 -0.28 -0.55 8.37 7.98 3imyA1 LEU 428 HA -0.07 0.01 0.56 -0.75 4.35 4.10 3imyA1 LEU 428 HB2 -0.09 0.19 0.17 -0.04 1.64 1.87 3imyA1 LEU 428 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.50 3imyA1 LEU 428 HG -0.11 0.03 -0.02 -0.04 1.64 1.50 3imyA1 LEU 428 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 3imyA1 LEU 428 HD23 -0.11 0.04 0.00 -0.04 0.89 0.78 3imyA1 ARG 429 H -0.05 0.48 -0.07 -0.55 8.46 8.26 3imyA1 ARG 429 HA -0.02 0.05 0.56 -0.75 4.34 4.17 3imyA1 ARG 429 HB2 -0.03 0.04 0.06 -0.04 1.90 1.94 3imyA1 ARG 429 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 3imyA1 ARG 429 HG2 -0.04 0.05 0.07 -0.04 1.67 1.71 3imyA1 ARG 429 HG3 -0.04 -0.05 0.12 -0.04 1.67 1.66 3imyA1 ARG 429 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.03 3imyA1 ARG 429 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3imyA1 MET 430 H -0.03 0.47 -0.13 -0.55 8.47 8.22 3imyA1 MET 430 HA -0.01 -0.02 0.39 -0.75 4.52 4.12 3imyA1 MET 430 HB2 -0.03 0.13 0.19 -0.04 2.15 2.40 3imyA1 MET 430 HB3 -0.01 -0.05 -0.02 -0.04 2.03 1.90 3imyA1 MET 430 HG2 -0.03 0.05 -0.03 -0.04 2.63 2.58 3imyA1 MET 430 HG3 -0.02 -0.05 -0.00 -0.04 2.56 2.44 3imyA1 MET 430 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 3imyA1 ILE 431 H -0.03 0.46 -0.26 -0.55 8.25 7.87 3imyA1 ILE 431 HA 0.00 -0.04 0.38 -0.75 4.18 3.77 3imyA1 ILE 431 HB -0.04 0.11 0.18 -0.04 1.89 2.10 3imyA1 ILE 431 HG12 -0.03 -0.12 -0.05 -0.04 1.49 1.25 3imyA1 ILE 431 HG13 -0.04 0.17 0.06 -0.04 1.21 1.36 3imyA1 ILE 431 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 3imyA1 ILE 431 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.60 3imyA1 GLY 432 H -0.01 0.54 -0.09 -0.55 8.43 8.32 3imyA1 GLY 432 HA2 0.02 -0.08 0.36 -0.51 4.01 3.80 3imyA1 GLY 432 HA3 0.02 0.03 0.31 -0.51 4.01 3.87 3imyA1 ALA 433 H 0.01 0.63 -0.18 -0.55 8.40 8.32 3imyA1 ALA 433 HA 0.03 -0.01 0.23 -0.75 4.34 3.84 3imyA1 ALA 433 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3imyA1 HIS 435 HA 0.01 -0.16 0.35 -0.75 4.63 4.08 3imyA1 HIS 435 HB2 -0.06 -0.02 0.11 -0.04 3.26 3.25 3imyA1 HIS 435 HB3 -0.09 0.17 0.16 -0.04 3.20 3.40 3imyA1 HIS 435 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.84 3imyA1 HIS 435 HE1 -2.28 0.02 -0.07 -0.04 7.75 5.37 3imyA1 ALA 436 H 0.05 0.67 -0.63 -0.55 8.40 7.95 3imyA1 ALA 436 HA -0.07 0.02 0.50 -0.75 4.34 4.04 3imyA1 ALA 436 HB3 0.04 0.06 0.16 -0.04 1.41 1.62 3imyA1 SER 437 H 0.03 0.46 0.22 -0.55 8.46 8.63 3imyA1 SER 437 HA 0.03 0.03 0.51 -0.75 4.49 4.31 3imyA1 SER 437 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 3imyA1 SER 437 HB3 0.06 0.06 0.05 -0.04 3.93 4.07 3imyA1 ARG 438 H 0.03 0.22 -0.18 -0.55 8.46 7.97 3imyA1 ARG 438 HA 0.15 -0.02 0.44 -0.75 4.34 4.16 3imyA1 ARG 438 HB2 -0.03 0.15 0.20 -0.04 1.90 2.18 3imyA1 ARG 438 HB3 0.06 0.05 -0.04 -0.04 1.80 1.83 3imyA1 ARG 438 HG2 0.05 -0.04 0.07 -0.04 1.67 1.71 3imyA1 ARG 438 HG3 0.07 0.12 0.11 -0.04 1.67 1.92 3imyA1 ARG 438 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 3imyA1 ARG 438 HD3 -0.01 -0.17 -0.00 -0.04 3.22 3.00 3imyA1 PHE 439 H -0.02 0.72 -0.17 -0.55 8.34 8.31 3imyA1 PHE 439 HA -0.03 -0.03 0.37 -0.75 4.62 4.18 3imyA1 PHE 439 HB2 -0.45 0.01 0.07 -0.04 3.15 2.75 3imyA1 PHE 439 HB3 -0.20 0.25 0.21 -0.04 3.06 3.28 3imyA1 PHE 439 HD2 0.08 0.02 -0.05 -0.04 7.28 7.28 3imyA1 PHE 439 HE2 0.03 -0.04 -0.13 -0.04 7.38 7.19 3imyA1 PHE 439 HZ -0.11 -0.03 -0.11 -0.04 7.32 7.03 3imyA1 LEU 440 H 0.02 0.43 -0.12 -0.55 8.37 8.15 3imyA1 LEU 440 HA -0.24 0.01 0.49 -0.75 4.35 3.85 3imyA1 LEU 440 HB2 -0.15 0.18 0.15 -0.04 1.64 1.79 3imyA1 LEU 440 HB3 -0.17 -0.07 0.01 -0.04 1.64 1.37 3imyA1 LEU 440 HG 0.03 0.22 0.13 -0.04 1.64 1.99 3imyA1 LEU 440 HD13 -0.04 -0.03 0.03 -0.04 0.93 0.85 3imyA1 LEU 440 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 3imyA1 HIS 441 H 0.03 0.40 -0.25 -0.55 8.41 8.04 3imyA1 HIS 441 HA -0.04 -0.00 0.40 -0.75 4.63 4.24 3imyA1 HIS 441 HB2 -0.01 0.18 0.22 -0.04 3.26 3.61 3imyA1 HIS 441 HB3 -0.02 -0.06 0.01 -0.04 3.20 3.09 3imyA1 HIS 441 HD2 -0.01 0.12 -0.16 -0.04 6.97 6.87 3imyA1 HIS 441 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 3imyA1 MET 442 H 0.04 0.65 -0.05 -0.55 8.47 8.56 3imyA1 MET 442 HA 0.01 -0.02 0.45 -0.75 4.52 4.21 3imyA1 MET 442 HB2 0.06 0.15 0.17 -0.04 2.15 2.48 3imyA1 MET 442 HB3 0.37 -0.06 -0.10 -0.04 2.03 2.19 3imyA1 MET 442 HG2 0.14 -0.07 0.00 -0.04 2.63 2.66 3imyA1 MET 442 HG3 0.13 0.09 0.02 -0.04 2.56 2.77 3imyA1 MET 442 HE3 0.27 -0.02 -0.21 -0.04 2.10 2.10 3imyA1 LYS 443 H -0.27 0.70 -0.11 -0.55 8.42 8.18 3imyA1 LYS 443 HA 0.04 0.00 0.28 -0.75 4.32 3.88 3imyA1 LYS 443 HB2 -0.32 0.10 0.11 -0.04 1.87 1.73 3imyA1 LYS 443 HB3 -0.20 -0.11 0.19 -0.04 1.79 1.62 3imyA1 LYS 443 HG2 -0.99 -0.07 -0.03 -0.04 1.46 0.33 3imyA1 LYS 443 HG3 -1.41 0.19 -0.03 -0.04 1.46 0.16 3imyA1 LYS 443 HD2 -0.58 0.01 -0.05 -0.04 1.69 1.02 3imyA1 LYS 443 HD3 -0.31 -0.03 0.00 -0.04 1.68 1.31 3imyA1 LYS 443 HE2 -0.10 -0.03 0.07 -0.04 2.99 2.89 3imyA1 LYS 443 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.66 3imyA1 VAL 444 H -0.04 0.05 -1.33 -0.55 8.24 6.37 3imyA1 VAL 444 HA -0.03 0.09 0.88 -0.75 4.13 4.32 3imyA1 VAL 444 HB -0.02 0.18 0.11 -0.04 2.12 2.34 3imyA1 VAL 444 HG13 -0.02 -0.05 -0.01 -0.04 0.97 0.86 3imyA1 VAL 444 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 3imyA1 GLU 445 H -0.02 0.29 0.26 -0.55 8.60 8.58 3imyA1 GLU 445 HA -0.04 0.09 0.83 -0.75 4.29 4.41 3imyA1 GLU 445 HB2 -0.05 0.05 0.16 -0.04 2.09 2.21 3imyA1 GLU 445 HB3 -0.06 -0.18 0.27 -0.04 1.99 1.98 3imyA1 GLU 445 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3imyA1 GLU 445 HG3 0.01 0.10 0.02 -0.04 2.34 2.43 3imyA1 CYS 446 H -0.04 0.47 -0.19 -0.55 8.50 8.18 3imyA1 CYS 446 HA -0.16 0.02 0.37 -0.75 4.58 4.05 3imyA1 CYS 446 HB2 -0.31 0.02 -0.16 -0.04 2.97 2.47 3imyA1 CYS 446 HB3 -0.48 -0.03 0.05 -0.04 2.97 2.47 3imyA1 PRO 447 HA 0.06 0.26 0.83 -0.51 4.44 5.08 3imyA1 PRO 447 HB2 0.02 -0.12 -0.01 -0.04 2.28 2.13 3imyA1 PRO 447 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 3imyA1 PRO 447 HG2 -0.02 0.01 0.04 -0.04 2.03 2.03 3imyA1 PRO 447 HG3 -0.03 0.09 -0.02 -0.04 2.03 2.03 3imyA1 PRO 447 HD2 -0.09 0.03 0.20 -0.04 3.68 3.78 3imyA1 PRO 447 HD3 -0.10 0.16 0.16 -0.04 3.65 3.83 3imyA1 THR 448 H 0.13 0.22 0.14 -0.55 8.28 8.23 3imyA1 THR 448 HA 0.54 0.10 0.28 -0.75 4.39 4.55 3imyA1 THR 448 HB 0.17 0.06 -0.04 -0.04 4.32 4.47 3imyA1 THR 448 HG23 0.10 0.03 0.08 -0.04 1.22 1.39 3imyA1 GLU 449 H 0.09 -0.01 -0.45 -0.55 8.60 7.68 3imyA1 GLU 449 HA 0.08 0.03 0.33 -0.75 4.29 3.97 3imyA1 GLU 449 HB2 0.04 -0.04 0.05 -0.04 2.09 2.09 3imyA1 GLU 449 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 3imyA1 GLU 449 HG2 0.01 0.08 -0.39 -0.04 2.34 2.00 3imyA1 GLU 449 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 3imyA1 LEU 450 H -0.04 0.74 -0.22 -0.55 8.37 8.30 3imyA1 LEU 450 HA -0.03 0.02 0.35 -0.75 4.35 3.94 3imyA1 LEU 450 HB2 -0.31 0.11 0.00 -0.04 1.64 1.41 3imyA1 LEU 450 HB3 0.21 -0.03 0.01 -0.04 1.64 1.79 3imyA1 LEU 450 HG -0.05 -0.02 0.02 -0.04 1.64 1.55 3imyA1 LEU 450 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 3imyA1 LEU 450 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.76 3imyA1 PHE 451 H 0.16 0.66 -0.32 -0.55 8.34 8.29 3imyA1 PHE 451 HA -0.01 0.12 0.60 -0.75 4.62 4.58 3imyA1 PHE 451 HB2 0.21 0.07 0.11 -0.04 3.15 3.49 3imyA1 PHE 451 HB3 0.32 -0.03 -0.09 -0.04 3.06 3.22 3imyA1 PHE 451 HD2 -0.12 -0.03 -0.11 -0.04 7.28 6.98 3imyA1 PHE 451 HE2 0.15 0.01 -0.31 -0.04 7.38 7.18 3imyA1 PHE 451 HZ -0.04 -0.03 -0.37 -0.04 7.32 6.85 3imyA1 PRO 452 HA 0.11 0.13 0.45 -0.51 4.44 4.62 3imyA1 PRO 452 HB2 0.21 -0.27 0.08 -0.04 2.28 2.25 3imyA1 PRO 452 HB3 0.09 0.03 0.17 -0.04 2.02 2.27 3imyA1 PRO 452 HG2 0.03 0.05 0.21 -0.04 2.03 2.28 3imyA1 PRO 452 HG3 0.00 0.13 0.16 -0.04 2.03 2.28 3imyA1 PRO 452 HD2 -0.03 0.01 0.26 -0.04 3.68 3.87 3imyA1 PRO 452 HD3 -0.08 0.49 0.38 -0.04 3.65 4.41 3imyA1 PRO 453 HA 0.14 0.16 0.39 -0.51 4.44 4.62 3imyA1 PRO 453 HB2 0.06 0.03 -0.02 -0.04 2.28 2.31 3imyA1 PRO 453 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 3imyA1 PRO 453 HG2 0.07 -0.05 0.13 -0.04 2.03 2.14 3imyA1 PRO 453 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 3imyA1 PRO 453 HD2 0.08 0.09 0.27 -0.04 3.68 4.08 3imyA1 PRO 453 HD3 0.09 0.23 0.19 -0.04 3.65 4.11 3imyA1 LEU 454 H 0.11 0.11 -0.16 -0.55 8.37 7.88 3imyA1 LEU 454 HA 0.03 0.13 0.47 -0.75 4.35 4.22 3imyA1 LEU 454 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 3imyA1 LEU 454 HB3 0.09 -0.04 0.05 -0.04 1.64 1.70 3imyA1 LEU 454 HG -0.02 0.02 -0.19 -0.04 1.64 1.41 3imyA1 LEU 454 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 3imyA1 LEU 454 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 3imyA1 PHE 455 H 0.28 0.05 -0.22 -0.55 8.34 7.89 3imyA1 PHE 455 HA 0.11 0.04 0.35 -0.75 4.62 4.37 3imyA1 PHE 455 HB2 0.19 -0.07 0.04 -0.04 3.15 3.27 3imyA1 PHE 455 HB3 0.25 0.24 -0.02 -0.04 3.06 3.49 3imyA1 PHE 455 HD2 0.30 0.01 -0.22 -0.04 7.28 7.33 3imyA1 PHE 455 HE2 0.39 0.00 -0.09 -0.04 7.38 7.64 3imyA1 PHE 455 HZ 0.25 0.01 -0.08 -0.04 7.32 7.47 3imyA1 LEU 456 H 0.29 0.37 -0.48 -0.55 8.37 8.00 3imyA1 LEU 456 HA 0.18 0.02 0.33 -0.75 4.35 4.12 3imyA1 LEU 456 HB2 0.16 0.09 0.07 -0.04 1.64 1.92 3imyA1 LEU 456 HB3 0.15 -0.04 -0.02 -0.04 1.64 1.69 3imyA1 LEU 456 HG 0.40 0.17 -0.15 -0.04 1.64 2.02 3imyA1 LEU 456 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 3imyA1 LEU 456 HD23 0.31 -0.02 -0.07 -0.04 0.89 1.07 3imyA1 GLU 457 H 0.03 0.34 -0.16 -0.55 8.60 8.26 3imyA1 GLU 457 HA -0.02 0.01 0.39 -0.75 4.29 3.90 3imyA1 GLU 457 HB2 -0.07 0.12 0.22 -0.04 2.09 2.32 3imyA1 GLU 457 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.88 3imyA1 GLU 457 HG2 0.03 0.61 0.29 -0.04 2.34 3.23 3imyA1 GLU 457 HG3 0.01 -0.17 0.04 -0.04 2.34 2.17 3imyA1 VAL 458 H -0.25 0.45 -0.20 -0.55 8.24 7.69 3imyA1 VAL 458 HA -0.30 0.03 0.21 -0.75 4.13 3.31 3imyA1 VAL 458 HB -0.88 0.03 0.08 -0.04 2.12 1.31 3imyA1 VAL 458 HG13 -1.04 -0.02 -0.12 -0.04 0.97 -0.25 3imyA1 VAL 458 HG23 -0.26 -0.01 -0.04 -0.04 0.95 0.60 3imyA1 PHE 459 H -0.46 0.40 -0.12 -0.55 8.34 7.60 3imyA1 PHE 459 HA -0.33 0.17 0.55 -0.75 4.62 4.26 3imyA1 PHE 459 HB2 -1.29 0.09 0.05 -0.04 3.15 1.97 3imyA1 PHE 459 HB3 -1.05 -0.06 0.08 -0.04 3.06 1.99 3imyA1 PHE 459 HD2 -1.05 0.09 0.00 -0.04 7.28 6.28 3imyA1 PHE 459 HE2 -0.23 -0.07 -0.03 -0.04 7.38 7.00 3imyA1 PHE 459 HZ -0.22 -0.06 -0.13 -0.04 7.32 6.87 3imyA1 GLU 460 H -0.14 0.54 -0.12 -0.55 8.60 8.33 3imyA1 GLU 460 HA 0.03 0.15 1.07 -0.75 4.29 4.79 3imyA1 GLU 460 HB2 0.16 -0.10 0.05 -0.04 2.09 2.17 3imyA1 GLU 460 HB3 0.31 -0.03 -0.05 -0.04 1.99 2.18 3imyA1 GLU 460 HG2 0.07 0.33 0.13 -0.04 2.34 2.84 3imyA1 GLU 460 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 3imyA1 ASP 461 H 0.02 0.12 -0.00 -0.55 8.40 7.99 3imyA1 ASP 461 HA -0.01 0.15 0.20 -0.75 4.63 4.21 3imyA1 ASP 461 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 3imyA1 ASP 461 HB3 0.00 0.04 0.05 -0.04 2.70 2.75