============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 11 0.900 -11.327 13.112 12.381 -99.200 -91.000 TYR 13 0.840 -6.261 16.511 3.798 -99.200 -91.000 TYR 16 0.840 -2.934 10.543 4.373 -99.200 -91.000 PHE 20 1.000 -1.941 5.252 5.147 -99.200 -91.000 PHE 41 1.000 19.209 3.168 2.062 -99.200 -91.000 TYR 44 0.840 20.616 -3.036 -7.214 -99.200 -91.000 PHE 58 1.000 20.310 -6.953 16.131 -99.200 -91.000 HIS 60 0.900 20.071 -15.770 14.447 -99.200 -91.000 PHE 76 1.000 6.189 -13.035 0.793 -99.200 -91.000 PHE 81 1.000 7.799 -3.839 8.343 -99.200 -91.000 TYR 93 0.840 -6.717 8.523 7.310 -99.200 -91.000 PHE 100 1.000 -12.693 1.719 9.682 -99.200 -91.000 TYR 114 0.840 -10.942 -8.946 -2.009 -99.200 -91.000 HIS 117 0.900 -5.483 -6.764 0.069 -99.200 -91.000 TYR 121 0.840 -2.280 -4.104 -2.704 -99.200 -91.000 PHE 141 1.000 14.904 3.716 -5.129 -99.200 -91.000 PHE 146 1.000 18.486 -5.871 -3.619 -99.200 -91.000 PHE 154 1.000 6.550 -15.817 -1.682 -99.200 -91.000 PHE 157 1.000 4.137 -11.636 -3.961 -99.200 -91.000 PHE 162 1.000 8.315 -0.732 -7.561 -99.200 -91.000 PHE 164 1.000 -1.113 1.378 -8.999 -99.200 -91.000 PHE 168 1.000 -3.871 4.770 -9.264 -99.200 -91.000 PHE 181 1.000 -5.991 7.473 -1.991 -99.200 -91.000 HIS 219 0.900 -6.479 19.069 -7.317 -99.200 -91.000 PHE 226 1.000 -16.690 12.401 -8.165 -99.200 -91.000 HIS 243 0.900 0.698 -8.452 -4.089 -99.200 -91.000 HIS 260 0.900 5.052 -17.238 9.839 -99.200 -91.000 TYR 267 0.840 -3.207 -15.127 1.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qmvA4 GLU 207 HA -0.03 0.02 0.19 -0.75 4.29 3.72 2qmvA4 GLU 207 HB2 -0.02 0.12 0.04 -0.04 2.09 2.19 2qmvA4 GLU 207 HB3 -0.01 -0.12 0.05 -0.04 1.99 1.86 2qmvA4 GLU 207 HG2 -0.01 0.10 -0.00 -0.04 2.34 2.39 2qmvA4 GLU 207 HG3 -0.01 -0.24 -0.09 -0.04 2.34 1.95 2qmvA4 SER 208 H -0.02 0.23 0.08 -0.55 8.46 8.20 2qmvA4 SER 208 HA -0.02 0.08 0.35 -0.75 4.49 4.14 2qmvA4 SER 208 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 2qmvA4 SER 208 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.92 2qmvA4 ALA 209 H -0.01 0.10 -0.28 -0.55 8.40 7.67 2qmvA4 ALA 209 HA -0.01 0.07 0.36 -0.75 4.34 4.00 2qmvA4 ALA 209 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2qmvA4 ASP 210 H -0.01 0.37 -0.20 -0.55 8.40 8.02 2qmvA4 ASP 210 HA 0.01 -0.03 0.68 -0.75 4.63 4.53 2qmvA4 ASP 210 HB2 0.02 -0.09 0.11 -0.04 2.71 2.71 2qmvA4 ASP 210 HB3 0.00 -0.03 0.08 -0.04 2.70 2.71 2qmvA4 LEU 211 H -0.01 0.55 -0.16 -0.55 8.37 8.20 2qmvA4 LEU 211 HA -0.00 -0.00 0.30 -0.75 4.35 3.89 2qmvA4 LEU 211 HB2 -0.02 -0.07 -0.14 -0.04 1.64 1.37 2qmvA4 LEU 211 HB3 -0.02 0.19 0.31 -0.04 1.64 2.08 2qmvA4 LEU 211 HG -0.04 0.01 -0.03 -0.04 1.64 1.54 2qmvA4 LEU 211 HD13 -0.04 0.00 -0.31 -0.04 0.93 0.53 2qmvA4 LEU 211 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 2qmvA4 ARG 212 H -0.03 0.33 0.03 -0.55 8.46 8.25 2qmvA4 ARG 212 HA -0.07 0.08 0.48 -0.75 4.34 4.07 2qmvA4 ARG 212 HB2 -0.03 0.01 0.11 -0.04 1.90 1.94 2qmvA4 ARG 212 HB3 -0.03 0.04 -0.06 -0.04 1.80 1.71 2qmvA4 ARG 212 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 2qmvA4 ARG 212 HG3 -0.06 0.00 0.08 -0.04 1.67 1.65 2qmvA4 ARG 212 HD2 -0.05 -0.06 -0.06 -0.04 3.22 3.01 2qmvA4 ARG 212 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.14 2qmvA4 ALA 213 H -0.01 0.15 -0.55 -0.55 8.40 7.45 2qmvA4 ALA 213 HA 0.01 0.08 0.50 -0.75 4.34 4.17 2qmvA4 ALA 213 HB3 -0.00 -0.07 0.28 -0.04 1.41 1.58 2qmvA4 LEU 214 H 0.03 0.06 0.24 -0.55 8.37 8.15 2qmvA4 LEU 214 HA 0.10 -0.01 0.39 -0.75 4.35 4.08 2qmvA4 LEU 214 HB2 0.05 -0.09 0.20 -0.04 1.64 1.75 2qmvA4 LEU 214 HB3 0.07 0.26 0.15 -0.04 1.64 2.09 2qmvA4 LEU 214 HG 0.15 -0.08 -0.05 -0.04 1.64 1.62 2qmvA4 LEU 214 HD13 0.09 -0.01 0.06 -0.04 0.93 1.04 2qmvA4 LEU 214 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.87 2qmvA4 ALA 215 H 0.06 0.62 -0.32 -0.55 8.40 8.22 2qmvA4 ALA 215 HA 0.38 -0.08 0.32 -0.75 4.34 4.21 2qmvA4 ALA 215 HB3 -0.26 -0.01 0.12 -0.04 1.41 1.22 2qmvA4 LYS 216 H -0.04 0.45 -0.11 -0.55 8.42 8.17 2qmvA4 LYS 216 HA -0.02 -0.06 0.34 -0.75 4.32 3.83 2qmvA4 LYS 216 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.90 2qmvA4 LYS 216 HB3 0.01 0.32 0.27 -0.04 1.79 2.35 2qmvA4 LYS 216 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.42 2qmvA4 LYS 216 HG3 0.11 0.05 -0.54 -0.04 1.46 1.04 2qmvA4 LYS 216 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2qmvA4 LYS 216 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.64 2qmvA4 LYS 216 HE2 0.03 -0.01 0.25 -0.04 2.99 3.22 2qmvA4 LYS 216 HE3 -0.00 -0.01 0.08 -0.04 2.99 3.02 2qmvA4 HIS 217 H 0.20 0.35 -0.85 -0.55 8.41 7.56 2qmvA4 HIS 217 HA 0.08 0.03 0.74 -0.75 4.63 4.72 2qmvA4 HIS 217 HB2 0.06 -0.01 0.06 -0.04 3.26 3.33 2qmvA4 HIS 217 HB3 0.10 -0.02 0.26 -0.04 3.20 3.49 2qmvA4 HIS 217 HD2 0.10 -0.09 -0.19 -0.04 6.97 6.74 2qmvA4 HIS 217 HE1 0.04 -0.01 0.03 -0.04 7.75 7.77 2qmvA4 LEU 218 H 0.30 0.88 0.33 -0.55 8.37 9.34 2qmvA4 LEU 218 HA 0.42 -0.02 0.36 -0.75 4.35 4.36 2qmvA4 LEU 218 HB2 0.31 0.02 -0.04 -0.04 1.64 1.89 2qmvA4 LEU 218 HB3 0.17 -0.01 -0.17 -0.04 1.64 1.59 2qmvA4 LEU 218 HG 0.15 -0.06 -0.02 -0.04 1.64 1.67 2qmvA4 LEU 218 HD13 0.08 0.03 0.10 -0.04 0.93 1.10 2qmvA4 LEU 218 HD23 0.22 0.01 0.07 -0.04 0.89 1.15 2qmvA4 TYR 219 H 0.56 0.86 -0.14 -0.55 8.29 9.02 2qmvA4 TYR 219 HA 0.18 -0.02 0.45 -0.75 4.56 4.41 2qmvA4 TYR 219 HB2 0.04 0.16 -0.12 -0.04 3.06 3.10 2qmvA4 TYR 219 HB3 0.07 -0.05 -0.07 -0.04 2.98 2.88 2qmvA4 TYR 219 HD2 0.07 0.09 0.03 -0.04 7.15 7.30 2qmvA4 TYR 219 HE2 0.03 -0.07 -0.04 -0.04 6.85 6.72 2qmvA4 ASP 220 H 0.12 0.31 -0.37 -0.55 8.40 7.91 2qmvA4 ASP 220 HA -0.01 -0.05 0.42 -0.75 4.63 4.24 2qmvA4 ASP 220 HB2 -0.03 0.11 0.65 -0.04 2.71 3.39 2qmvA4 ASP 220 HB3 -0.10 -0.10 0.15 -0.04 2.70 2.61 2qmvA4 SER 221 H -0.22 0.45 0.13 -0.55 8.46 8.27 2qmvA4 SER 221 HA -0.17 0.03 0.37 -0.75 4.49 3.97 2qmvA4 SER 221 HB2 0.11 0.06 0.27 -0.04 3.95 4.35 2qmvA4 SER 221 HB3 -0.21 -0.06 0.16 -0.04 3.93 3.78 2qmvA4 TYR 222 H -0.49 0.24 -0.90 -0.55 8.29 6.59 2qmvA4 TYR 222 HA -1.67 -0.03 0.61 -0.75 4.56 2.70 2qmvA4 TYR 222 HB2 -1.28 0.23 0.24 -0.04 3.06 2.21 2qmvA4 TYR 222 HB3 -0.44 -0.02 0.40 -0.04 2.98 2.88 2qmvA4 TYR 222 HD2 0.04 -0.01 0.07 -0.04 7.15 7.22 2qmvA4 TYR 222 HE2 0.24 -0.09 0.03 -0.04 6.85 6.98 2qmvA4 ILE 223 H -0.18 1.33 0.27 -0.55 8.25 9.12 2qmvA4 ILE 223 HA -0.37 -0.08 0.29 -0.75 4.18 3.27 2qmvA4 ILE 223 HB -0.08 0.22 0.25 -0.04 1.89 2.25 2qmvA4 ILE 223 HG12 0.02 -0.08 0.02 -0.04 1.49 1.41 2qmvA4 ILE 223 HG13 -0.06 -0.08 0.08 -0.04 1.21 1.11 2qmvA4 ILE 223 HG23 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2qmvA4 ILE 223 HD13 0.09 -0.08 0.05 -0.04 0.88 0.90 2qmvA4 LYS 224 H -0.32 0.04 -1.44 -0.55 8.42 6.14 2qmvA4 LYS 224 HA -0.16 0.06 0.69 -0.75 4.32 4.16 2qmvA4 LYS 224 HB2 -0.18 0.18 0.00 -0.04 1.87 1.83 2qmvA4 LYS 224 HB3 -0.13 -0.06 -0.06 -0.04 1.79 1.51 2qmvA4 LYS 224 HG2 -0.08 -0.07 -0.06 -0.04 1.46 1.20 2qmvA4 LYS 224 HG3 -0.10 -0.03 -0.12 -0.04 1.46 1.17 2qmvA4 LYS 224 HD2 -0.13 -0.03 -0.20 -0.04 1.69 1.29 2qmvA4 LYS 224 HD3 -0.13 0.01 -0.19 -0.04 1.68 1.33 2qmvA4 LYS 224 HE2 -0.06 -0.06 -0.08 -0.04 2.99 2.75 2qmvA4 LYS 224 HE3 -0.06 -0.05 -0.07 -0.04 2.99 2.77 2qmvA4 SER 225 H -0.42 0.28 0.10 -0.55 8.46 7.88 2qmvA4 SER 225 HA -0.39 0.05 0.38 -0.75 4.49 3.78 2qmvA4 SER 225 HB2 -0.36 0.09 0.21 -0.04 3.95 3.84 2qmvA4 SER 225 HB3 -1.19 -0.15 0.22 -0.04 3.93 2.77 2qmvA4 PHE 226 H -0.68 0.22 -0.04 -0.55 8.34 7.29 2qmvA4 PHE 226 HA -0.07 0.25 0.89 -0.75 4.62 4.93 2qmvA4 PHE 226 HB2 -0.02 -0.03 -0.20 -0.04 3.15 2.86 2qmvA4 PHE 226 HB3 -0.00 0.01 -0.05 -0.04 3.06 2.97 2qmvA4 PHE 226 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2qmvA4 PHE 226 HE2 0.43 -0.03 -0.06 -0.04 7.38 7.68 2qmvA4 PHE 226 HZ 0.20 -0.03 -0.09 -0.04 7.32 7.35 2qmvA4 PRO 227 HA -0.12 0.16 0.50 -0.51 4.44 4.47 2qmvA4 PRO 227 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.16 2qmvA4 PRO 227 HB3 -0.06 0.14 0.07 -0.04 2.02 2.13 2qmvA4 PRO 227 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 2qmvA4 PRO 227 HG3 -0.03 0.12 0.05 -0.04 2.03 2.13 2qmvA4 PRO 227 HD2 0.04 0.00 0.17 -0.04 3.68 3.86 2qmvA4 PRO 227 HD3 -0.04 0.43 0.08 -0.04 3.65 4.08 2qmvA4 LEU 228 H 0.03 0.18 -0.04 -0.55 8.37 8.00 2qmvA4 LEU 228 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 2qmvA4 LEU 228 HB2 0.05 -0.00 0.10 -0.04 1.64 1.74 2qmvA4 LEU 228 HB3 0.05 0.03 0.16 -0.04 1.64 1.84 2qmvA4 LEU 228 HG 0.05 0.02 -0.03 -0.04 1.64 1.63 2qmvA4 LEU 228 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 2qmvA4 LEU 228 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 2qmvA4 THR 229 H 0.01 0.50 0.47 -0.55 8.28 8.71 2qmvA4 THR 229 HA 0.06 0.24 0.49 -0.75 4.39 4.42 2qmvA4 THR 229 HB 0.11 -0.30 0.26 -0.04 4.32 4.36 2qmvA4 THR 229 HG23 0.01 0.10 0.02 -0.04 1.22 1.31 2qmvA4 LYS 230 H 0.03 0.14 0.15 -0.55 8.42 8.19 2qmvA4 LYS 230 HA -0.02 0.23 0.42 -0.75 4.32 4.20 2qmvA4 LYS 230 HB2 -0.05 0.11 0.06 -0.04 1.87 1.94 2qmvA4 LYS 230 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 2qmvA4 LYS 230 HG2 -0.08 -0.07 -0.24 -0.04 1.46 1.02 2qmvA4 LYS 230 HG3 -0.03 -0.14 -0.20 -0.04 1.46 1.04 2qmvA4 LYS 230 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 2qmvA4 LYS 230 HD3 -0.07 0.05 -0.15 -0.04 1.68 1.46 2qmvA4 LYS 230 HE2 -0.02 -0.19 -0.28 -0.04 2.99 2.45 2qmvA4 LYS 230 HE3 -0.04 0.03 -0.16 -0.04 2.99 2.79 2qmvA4 ALA 231 H 0.01 -0.01 -0.08 -0.55 8.40 7.78 2qmvA4 ALA 231 HA -0.01 0.23 0.51 -0.75 4.34 4.32 2qmvA4 ALA 231 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 2qmvA4 LYS 232 H 0.01 -0.03 -0.20 -0.55 8.42 7.65 2qmvA4 LYS 232 HA 0.01 0.15 0.49 -0.75 4.32 4.21 2qmvA4 LYS 232 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2qmvA4 LYS 232 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 2qmvA4 LYS 232 HG2 0.01 -0.15 0.02 -0.04 1.46 1.30 2qmvA4 LYS 232 HG3 0.00 0.13 0.25 -0.04 1.46 1.80 2qmvA4 LYS 232 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2qmvA4 LYS 232 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 2qmvA4 LYS 232 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 2qmvA4 LYS 232 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2qmvA4 ALA 233 H -0.00 0.57 -0.28 -0.55 8.40 8.14 2qmvA4 ALA 233 HA -0.01 0.03 0.42 -0.75 4.34 4.03 2qmvA4 ALA 233 HB3 -0.03 0.07 -0.03 -0.04 1.41 1.38 2qmvA4 ARG 234 H -0.03 0.42 -0.33 -0.55 8.46 7.97 2qmvA4 ARG 234 HA -0.06 0.12 0.40 -0.75 4.34 4.05 2qmvA4 ARG 234 HB2 -0.04 0.12 0.18 -0.04 1.90 2.13 2qmvA4 ARG 234 HB3 -0.04 -0.07 0.11 -0.04 1.80 1.75 2qmvA4 ARG 234 HG2 -0.06 -0.10 0.05 -0.04 1.67 1.53 2qmvA4 ARG 234 HG3 -0.07 -0.02 0.04 -0.04 1.67 1.58 2qmvA4 ARG 234 HD2 -0.07 -0.10 -0.37 -0.04 3.22 2.64 2qmvA4 ARG 234 HD3 -0.05 -0.07 0.09 -0.04 3.22 3.14 2qmvA4 ALA 235 H -0.02 0.07 -1.25 -0.55 8.40 6.66 2qmvA4 ALA 235 HA -0.01 0.04 0.73 -0.75 4.34 4.35 2qmvA4 ALA 235 HB3 0.00 -0.06 0.19 -0.04 1.41 1.50 2qmvA4 ILE 236 H 0.00 0.44 -0.01 -0.55 8.25 8.14 2qmvA4 ILE 236 HA 0.02 -0.05 0.02 -0.75 4.18 3.42 2qmvA4 ILE 236 HB 0.06 -0.03 -0.14 -0.04 1.89 1.74 2qmvA4 ILE 236 HG12 0.01 0.03 0.17 -0.04 1.49 1.65 2qmvA4 ILE 236 HG13 0.05 0.02 -0.02 -0.04 1.21 1.22 2qmvA4 ILE 236 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.90 2qmvA4 ILE 236 HD13 0.03 -0.05 0.02 -0.04 0.88 0.84 2qmvA4 LEU 237 H -0.03 0.47 -0.22 -0.55 8.37 8.05 2qmvA4 LEU 237 HA -0.09 -0.02 0.26 -0.75 4.35 3.75 2qmvA4 LEU 237 HB2 -0.08 0.21 0.13 -0.04 1.64 1.85 2qmvA4 LEU 237 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.39 2qmvA4 LEU 237 HG -0.24 -0.13 -0.01 -0.04 1.64 1.22 2qmvA4 LEU 237 HD13 -0.14 0.01 -0.12 -0.04 0.93 0.64 2qmvA4 LEU 237 HD23 -0.26 0.05 0.08 -0.04 0.89 0.73 2qmvA4 THR 238 H -0.03 0.01 -1.20 -0.55 8.28 6.52 2qmvA4 THR 238 HA -0.02 -0.02 0.27 -0.75 4.39 3.87 2qmvA4 THR 238 HB -0.04 0.17 0.09 -0.04 4.32 4.49 2qmvA4 THR 238 HG23 -0.05 0.00 -0.28 -0.04 1.22 0.85 2qmvA4 GLY 239 H -0.02 0.07 -0.01 -0.55 8.43 7.92 2qmvA4 GLY 239 HA2 -0.01 0.00 0.66 -0.51 4.01 4.15 2qmvA4 GLY 239 HA3 -0.01 -0.04 0.58 -0.51 4.01 4.03 2qmvA4 LYS 240 H -0.00 0.50 -0.21 -0.55 8.42 8.16 2qmvA4 LYS 240 HA 0.01 -0.03 0.23 -0.75 4.32 3.77 2qmvA4 LYS 240 HB2 0.01 0.05 -0.56 -0.04 1.87 1.33 2qmvA4 LYS 240 HB3 0.01 -0.31 0.15 -0.04 1.79 1.60 2qmvA4 LYS 240 HG2 0.01 0.01 0.16 -0.04 1.46 1.59 2qmvA4 LYS 240 HG3 0.01 -0.12 0.08 -0.04 1.46 1.39 2qmvA4 LYS 240 HD2 0.00 -0.08 -0.09 -0.04 1.69 1.48 2qmvA4 LYS 240 HD3 0.00 -0.29 -1.26 -0.04 1.68 0.09 2qmvA4 LYS 240 HE2 -0.00 -0.08 -0.12 -0.04 2.99 2.75 2qmvA4 LYS 240 HE3 0.00 0.15 0.04 -0.04 2.99 3.14 2qmvA4 THR 241 H 0.02 0.18 0.08 -0.55 8.28 8.01 2qmvA4 THR 241 HA 0.03 0.06 0.31 -0.75 4.39 4.03 2qmvA4 THR 241 HB 0.04 0.00 -0.06 -0.04 4.32 4.26 2qmvA4 THR 241 HG23 0.03 -0.05 -0.33 -0.04 1.22 0.82 2qmvA4 THR 242 H 0.01 -0.01 -0.46 -0.55 8.28 7.27 2qmvA4 THR 242 HA 0.01 -0.03 0.21 -0.75 4.39 3.83 2qmvA4 THR 242 HB 0.01 -0.08 -0.54 -0.04 4.32 3.67 2qmvA4 THR 242 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 2qmvA4 ASP 243 H 0.01 0.74 -0.54 -0.55 8.40 8.07 2qmvA4 ASP 243 HA 0.00 0.15 0.36 -0.75 4.63 4.39 2qmvA4 ASP 243 HB2 0.00 -0.06 -0.42 -0.04 2.71 2.19 2qmvA4 ASP 243 HB3 0.00 -0.02 0.42 -0.04 2.70 3.06 2qmvA4 LYS 244 H 0.02 0.12 -0.04 -0.55 8.42 7.97 2qmvA4 LYS 244 HA 0.02 0.08 0.63 -0.75 4.32 4.29 2qmvA4 LYS 244 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 2qmvA4 LYS 244 HB3 0.03 0.16 -0.18 -0.04 1.79 1.75 2qmvA4 LYS 244 HG2 0.06 0.09 0.04 -0.04 1.46 1.61 2qmvA4 LYS 244 HG3 0.05 -0.05 -0.35 -0.04 1.46 1.08 2qmvA4 LYS 244 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 2qmvA4 LYS 244 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2qmvA4 LYS 244 HE2 0.06 -0.00 -0.11 -0.04 2.99 2.90 2qmvA4 LYS 244 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2qmvA4 SER 245 H 0.05 0.18 0.12 -0.55 8.46 8.27 2qmvA4 SER 245 HA 0.05 0.25 0.20 -0.75 4.49 4.23 2qmvA4 SER 245 HB2 0.11 -0.11 -0.41 -0.04 3.95 3.51 2qmvA4 SER 245 HB3 0.28 -0.06 -0.09 -0.04 3.93 4.02 2qmvA4 PRO 246 HA 0.14 0.10 0.55 -0.51 4.44 4.72 2qmvA4 PRO 246 HB2 0.18 0.08 -0.37 -0.04 2.28 2.13 2qmvA4 PRO 246 HB3 0.11 -0.03 -0.11 -0.04 2.02 1.96 2qmvA4 PRO 246 HG2 0.24 0.02 -0.23 -0.04 2.03 2.02 2qmvA4 PRO 246 HG3 0.04 0.02 -0.17 -0.04 2.03 1.88 2qmvA4 PRO 246 HD2 0.18 0.09 0.00 -0.04 3.68 3.91 2qmvA4 PRO 246 HD3 0.03 0.22 -0.43 -0.04 3.65 3.43 2qmvA4 PHE 247 H 0.22 0.31 0.29 -0.55 8.34 8.61 2qmvA4 PHE 247 HA -0.01 0.02 0.28 -0.75 4.62 4.15 2qmvA4 PHE 247 HB2 0.00 0.10 -0.05 -0.04 3.15 3.15 2qmvA4 PHE 247 HB3 0.01 0.07 -0.58 -0.04 3.06 2.52 2qmvA4 PHE 247 HD2 -0.02 0.04 -0.31 -0.04 7.28 6.95 2qmvA4 PHE 247 HE2 -0.03 -0.07 -0.13 -0.04 7.38 7.12 2qmvA4 PHE 247 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.12 2qmvA4 VAL 248 H -0.00 0.05 -0.24 -0.55 8.24 7.50 2qmvA4 VAL 248 HA -1.40 0.17 0.58 -0.75 4.13 2.73 2qmvA4 VAL 248 HB -0.00 0.09 0.03 -0.04 2.12 2.21 2qmvA4 VAL 248 HG13 -0.03 -0.03 0.03 -0.04 0.97 0.90 2qmvA4 VAL 248 HG23 -0.57 -0.01 -0.05 -0.04 0.95 0.27 2qmvA4 ILE 249 H -0.91 0.38 0.35 -0.55 8.25 7.53 2qmvA4 ILE 249 HA -0.34 0.04 0.81 -0.75 4.18 3.93 2qmvA4 ILE 249 HB -1.47 0.14 -0.02 -0.04 1.89 0.50 2qmvA4 ILE 249 HG12 -0.07 -0.17 -0.03 -0.04 1.49 1.18 2qmvA4 ILE 249 HG13 0.10 0.03 -0.09 -0.04 1.21 1.20 2qmvA4 ILE 249 HG23 -0.26 0.00 -0.28 -0.04 0.93 0.36 2qmvA4 ILE 249 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 2qmvA4 TYR 250 H -0.23 -0.04 0.22 -0.55 8.29 7.69 2qmvA4 TYR 250 HA -1.77 0.04 0.36 -0.75 4.56 2.43 2qmvA4 TYR 250 HB2 -0.54 0.00 0.44 -0.04 3.06 2.92 2qmvA4 TYR 250 HB3 -0.44 0.03 -0.69 -0.04 2.98 1.85 2qmvA4 TYR 250 HD2 -0.34 -0.03 -0.13 -0.04 7.15 6.61 2qmvA4 TYR 250 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.73 2qmvA4 ASP 251 H -0.20 0.06 0.18 -0.55 8.40 7.88 2qmvA4 ASP 251 HA -0.49 0.20 0.40 -0.75 4.63 3.99 2qmvA4 ASP 251 HB2 -0.05 0.19 0.15 -0.04 2.71 2.97 2qmvA4 ASP 251 HB3 -0.06 -0.08 0.16 -0.04 2.70 2.68 2qmvA4 MET 252 H -0.15 0.19 0.20 -0.55 8.47 8.16 2qmvA4 MET 252 HA -0.04 0.19 0.45 -0.75 4.52 4.37 2qmvA4 MET 252 HB2 -0.02 0.07 0.05 -0.04 2.15 2.21 2qmvA4 MET 252 HB3 -0.06 0.08 0.15 -0.04 2.03 2.17 2qmvA4 MET 252 HG2 -0.05 -0.13 0.20 -0.04 2.63 2.62 2qmvA4 MET 252 HG3 -0.02 0.03 0.02 -0.04 2.56 2.55 2qmvA4 MET 252 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 2qmvA4 ASN 253 H -0.03 0.09 -0.02 -0.55 8.53 8.02 2qmvA4 ASN 253 HA 0.01 0.13 0.42 -0.75 4.76 4.56 2qmvA4 ASN 253 HB2 -0.01 0.01 0.11 -0.04 2.88 2.95 2qmvA4 ASN 253 HB3 0.00 0.03 -0.04 -0.04 2.79 2.75 2qmvA4 ASN 253 HD21 0.01 -0.04 -0.13 -0.04 7.03 6.83 2qmvA4 ASN 253 HD22 0.00 0.06 0.00 -0.04 7.74 7.77 2qmvA4 SER 254 H -0.01 -0.03 -0.31 -0.55 8.46 7.56 2qmvA4 SER 254 HA 0.10 0.12 0.24 -0.75 4.49 4.20 2qmvA4 SER 254 HB2 0.15 0.08 0.03 -0.04 3.95 4.18 2qmvA4 SER 254 HB3 0.08 0.08 0.11 -0.04 3.93 4.16 2qmvA4 LEU 255 H 0.04 0.52 -0.17 -0.55 8.37 8.21 2qmvA4 LEU 255 HA 0.16 -0.07 0.35 -0.75 4.35 4.04 2qmvA4 LEU 255 HB2 0.52 -0.00 0.05 -0.04 1.64 2.17 2qmvA4 LEU 255 HB3 0.21 0.12 0.09 -0.04 1.64 2.02 2qmvA4 LEU 255 HG 0.09 -0.03 -0.15 -0.04 1.64 1.51 2qmvA4 LEU 255 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2qmvA4 LEU 255 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2qmvA4 MET 256 H 0.06 0.45 -0.34 -0.55 8.47 8.09 2qmvA4 MET 256 HA 0.04 0.01 0.32 -0.75 4.52 4.14 2qmvA4 MET 256 HB2 0.03 0.09 0.32 -0.04 2.15 2.55 2qmvA4 MET 256 HB3 0.02 -0.05 0.14 -0.04 2.03 2.10 2qmvA4 MET 256 HG2 0.02 -0.04 0.05 -0.04 2.63 2.63 2qmvA4 MET 256 HG3 0.02 0.16 0.10 -0.04 2.56 2.80 2qmvA4 MET 256 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.05 2qmvA4 MET 257 H 0.03 0.42 0.12 -0.55 8.47 8.50 2qmvA4 MET 257 HA 0.03 -0.15 0.41 -0.75 4.52 4.05 2qmvA4 MET 257 HB2 0.02 0.13 0.07 -0.04 2.15 2.32 2qmvA4 MET 257 HB3 0.01 0.00 0.06 -0.04 2.03 2.06 2qmvA4 MET 257 HG2 0.01 -0.03 0.05 -0.04 2.63 2.63 2qmvA4 MET 257 HG3 0.01 -0.01 0.10 -0.04 2.56 2.62 2qmvA4 MET 257 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2qmvA4 GLY 258 H 0.06 0.32 -1.14 -0.55 8.43 7.13 2qmvA4 GLY 258 HA2 0.06 0.03 0.54 -0.51 4.01 4.13 2qmvA4 GLY 258 HA3 0.10 -0.03 0.36 -0.51 4.01 3.93 2qmvA4 GLU 259 H 0.07 0.13 0.25 -0.55 8.60 8.51 2qmvA4 GLU 259 HA 0.01 -0.03 0.35 -0.75 4.29 3.88 2qmvA4 GLU 259 HB2 0.03 -0.08 0.14 -0.04 2.09 2.14 2qmvA4 GLU 259 HB3 0.03 0.08 0.09 -0.04 1.99 2.15 2qmvA4 GLU 259 HG2 0.01 0.06 -0.27 -0.04 2.34 2.11 2qmvA4 GLU 259 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2qmvA4 ASP 260 H 0.04 0.51 -0.45 -0.55 8.40 7.96 2qmvA4 ASP 260 HA 0.04 0.04 0.49 -0.75 4.63 4.44 2qmvA4 ASP 260 HB2 0.04 0.04 0.02 -0.04 2.71 2.77 2qmvA4 ASP 260 HB3 0.05 -0.19 0.08 -0.04 2.70 2.60 2qmvA4 LYS 261 H 0.03 1.10 -0.02 -0.55 8.42 8.97 2qmvA4 LYS 261 HA -0.02 -0.01 0.41 -0.75 4.32 3.94 2qmvA4 LYS 261 HB2 0.05 0.06 0.41 -0.04 1.87 2.36 2qmvA4 LYS 261 HB3 -0.17 -0.09 0.18 -0.04 1.79 1.68 2qmvA4 LYS 261 HG2 0.03 0.10 -0.82 -0.04 1.46 0.74 2qmvA4 LYS 261 HG3 -0.02 -0.10 -0.09 -0.04 1.46 1.22 2qmvA4 LYS 261 HD2 -0.01 0.27 -0.11 -0.04 1.69 1.79 2qmvA4 LYS 261 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 2qmvA4 LYS 261 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.82 2qmvA4 LYS 261 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 2qmvA4 ILE 262 H 0.03 0.29 0.21 -0.55 8.25 8.23 2qmvA4 ILE 262 HA 0.02 -0.13 0.42 -0.75 4.18 3.73 2qmvA4 ILE 262 HB 0.01 0.25 0.40 -0.04 1.89 2.51 2qmvA4 ILE 262 HG12 -0.02 -0.09 -0.05 -0.04 1.49 1.28 2qmvA4 ILE 262 HG13 -0.01 0.19 -0.27 -0.04 1.21 1.08 2qmvA4 ILE 262 HG23 0.01 -0.03 0.06 -0.04 0.93 0.93 2qmvA4 ILE 262 HD13 -0.07 0.04 -0.09 -0.04 0.88 0.72 2qmvA4 LYS 263 H 0.05 -0.01 -0.12 -0.55 8.42 7.78 2qmvA4 LYS 263 HA 0.05 0.01 0.22 -0.75 4.32 3.84 2qmvA4 LYS 263 HB2 0.04 -0.06 -0.42 -0.04 1.87 1.39 2qmvA4 LYS 263 HB3 0.04 0.06 0.22 -0.04 1.79 2.07 2qmvA4 LYS 263 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.35 2qmvA4 LYS 263 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.37 2qmvA4 LYS 263 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2qmvA4 LYS 263 HD3 0.02 0.13 -0.08 -0.04 1.68 1.71 2qmvA4 LYS 263 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2qmvA4 LYS 263 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.86 2qmvA4 PHE 264 H 0.15 0.12 -0.28 -0.55 8.34 7.78 2qmvA4 PHE 264 HA -0.03 0.16 0.83 -0.75 4.62 4.83 2qmvA4 PHE 264 HB2 -0.03 0.19 -0.18 -0.04 3.15 3.10 2qmvA4 PHE 264 HB3 -0.05 0.19 0.17 -0.04 3.06 3.33 2qmvA4 PHE 264 HD2 -0.05 0.04 -0.05 -0.04 7.28 7.18 2qmvA4 PHE 264 HE2 -0.03 -0.05 0.00 -0.04 7.38 7.26 2qmvA4 PHE 264 HZ -0.02 -0.05 0.01 -0.04 7.32 7.21 2qmvA4 LYS 265 H 0.09 0.26 0.25 -0.55 8.42 8.47 2qmvA4 LYS 265 HA -0.22 -0.00 0.58 -0.75 4.32 3.92 2qmvA4 LYS 265 HB2 0.03 0.09 0.19 -0.04 1.87 2.14 2qmvA4 LYS 265 HB3 0.02 -0.06 0.15 -0.04 1.79 1.86 2qmvA4 LYS 265 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2qmvA4 LYS 265 HG3 -0.03 -0.06 0.06 -0.04 1.46 1.39 2qmvA4 LYS 265 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 2qmvA4 LYS 265 HD3 0.05 0.08 -0.07 -0.04 1.68 1.70 2qmvA4 LYS 265 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 2qmvA4 LYS 265 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 2qmvA4 HIS 266 H -0.54 0.02 0.17 -0.55 8.41 7.51 2qmvA4 HIS 266 HA -0.03 0.19 0.57 -0.75 4.63 4.60 2qmvA4 HIS 266 HB2 -0.03 -0.18 0.18 -0.04 3.26 3.19 2qmvA4 HIS 266 HB3 -0.06 0.08 0.09 -0.04 3.20 3.26 2qmvA4 HIS 266 HD2 -0.07 0.03 0.04 -0.04 6.97 6.92 2qmvA4 HIS 266 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 2qmvA4 ILE 267 H 0.08 0.04 0.10 -0.55 8.25 7.92 2qmvA4 ILE 267 HA 0.00 -0.03 0.37 -0.75 4.18 3.77 2qmvA4 ILE 267 HB 0.09 0.28 -0.07 -0.04 1.89 2.15 2qmvA4 ILE 267 HG12 -0.11 -0.08 -0.26 -0.04 1.49 1.01 2qmvA4 ILE 267 HG13 -0.03 0.01 -0.08 -0.04 1.21 1.07 2qmvA4 ILE 267 HG23 0.01 -0.01 0.03 -0.04 0.93 0.91 2qmvA4 ILE 267 HD13 -0.09 -0.00 0.05 -0.04 0.88 0.80 2qmvA4 THR 268 H 0.00 0.14 0.19 -0.55 8.28 8.07 2qmvA4 THR 268 HA 0.01 0.30 0.74 -0.75 4.39 4.69 2qmvA4 THR 268 HB 0.00 -0.08 -0.03 -0.04 4.32 4.17 2qmvA4 THR 268 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.97 2qmvA4 PRO 269 HA -0.01 0.13 0.39 -0.51 4.44 4.44 2qmvA4 PRO 269 HB2 -0.01 0.05 0.19 -0.04 2.28 2.47 2qmvA4 PRO 269 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2qmvA4 PRO 269 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 2qmvA4 PRO 269 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 2qmvA4 PRO 269 HD2 0.00 0.09 0.08 -0.04 3.68 3.82 2qmvA4 PRO 269 HD3 0.01 0.20 0.14 -0.04 3.65 3.95 2qmvA4 LEU 270 H -0.01 0.44 -0.68 -0.55 8.37 7.58 2qmvA4 LEU 270 HA -0.01 0.14 0.54 -0.75 4.35 4.27 2qmvA4 LEU 270 HB2 -0.01 -0.07 0.13 -0.04 1.64 1.65 2qmvA4 LEU 270 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 2qmvA4 LEU 270 HG -0.00 -0.12 -0.19 -0.04 1.64 1.29 2qmvA4 LEU 270 HD13 -0.01 0.01 0.16 -0.04 0.93 1.05 2qmvA4 LEU 270 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2qmvA4 GLN 271 H -0.01 0.04 0.11 -0.55 8.47 8.06 2qmvA4 GLN 271 HA -0.01 0.02 0.34 -0.75 4.36 3.96 2qmvA4 GLN 271 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2qmvA4 GLN 271 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2qmvA4 GLN 271 HG2 -0.01 -0.00 0.11 -0.04 2.40 2.46 2qmvA4 GLN 271 HG3 -0.02 -0.19 0.03 -0.04 2.39 2.17 2qmvA4 GLN 271 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.91 2qmvA4 GLN 271 HE22 -0.02 0.04 0.03 -0.04 7.69 7.70 2qmvA4 GLU 272 H -0.02 0.10 0.11 -0.55 8.60 8.24 2qmvA4 GLU 272 HA -0.03 0.25 0.74 -0.75 4.29 4.50 2qmvA4 GLU 272 HB2 -0.02 -0.06 0.19 -0.04 2.09 2.17 2qmvA4 GLU 272 HB3 -0.02 0.00 0.25 -0.04 1.99 2.18 2qmvA4 GLU 272 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 2qmvA4 GLU 272 HG3 -0.02 0.08 0.01 -0.04 2.34 2.37 2qmvA4 GLN 273 H -0.03 0.17 -0.46 -0.55 8.47 7.60 2qmvA4 GLN 273 HA -0.04 0.21 0.81 -0.75 4.36 4.58 2qmvA4 GLN 273 HB2 -0.03 0.03 0.00 -0.04 2.15 2.11 2qmvA4 GLN 273 HB3 -0.02 0.03 -0.16 -0.04 2.02 1.82 2qmvA4 GLN 273 HG2 -0.02 -0.13 -0.06 -0.04 2.40 2.14 2qmvA4 GLN 273 HG3 -0.02 0.04 -0.05 -0.04 2.39 2.32 2qmvA4 GLN 273 HE21 -0.02 -0.11 -0.07 -0.04 6.97 6.73 2qmvA4 GLN 273 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2qmvA4 SER 274 H -0.02 -0.05 0.04 -0.55 8.46 7.88 2qmvA4 SER 274 HA -0.03 0.14 0.56 -0.75 4.49 4.40 2qmvA4 SER 274 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.90 2qmvA4 SER 274 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.98 2qmvA4 LYS 275 H -0.02 0.04 0.14 -0.55 8.42 8.02 2qmvA4 LYS 275 HA -0.03 -0.02 0.32 -0.75 4.32 3.84 2qmvA4 LYS 275 HB2 -0.01 -0.12 0.10 -0.04 1.87 1.80 2qmvA4 LYS 275 HB3 0.00 0.02 -0.00 -0.04 1.79 1.76 2qmvA4 LYS 275 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 2qmvA4 LYS 275 HG3 -0.02 -0.09 -1.02 -0.04 1.46 0.29 2qmvA4 LYS 275 HD2 -0.04 0.28 -0.50 -0.04 1.69 1.40 2qmvA4 LYS 275 HD3 -0.03 -0.24 -0.13 -0.04 1.68 1.25 2qmvA4 LYS 275 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 2qmvA4 LYS 275 HE3 -0.02 0.04 -0.17 -0.04 2.99 2.80 2qmvA4 GLU 276 H -0.04 0.15 0.08 -0.55 8.60 8.25 2qmvA4 GLU 276 HA -0.06 0.18 0.34 -0.75 4.29 3.99 2qmvA4 GLU 276 HB2 -0.11 0.28 0.27 -0.04 2.09 2.49 2qmvA4 GLU 276 HB3 -0.13 -0.05 -0.43 -0.04 1.99 1.34 2qmvA4 GLU 276 HG2 -0.16 -0.41 -0.16 -0.04 2.34 1.57 2qmvA4 GLU 276 HG3 -0.11 -0.05 -0.03 -0.04 2.34 2.11 2qmvA4 VAL 277 H -0.06 0.26 0.13 -0.55 8.24 8.02 2qmvA4 VAL 277 HA -0.07 0.08 0.38 -0.75 4.13 3.77 2qmvA4 VAL 277 HB -0.06 -0.09 0.15 -0.04 2.12 2.08 2qmvA4 VAL 277 HG13 -0.11 0.10 0.12 -0.04 0.97 1.04 2qmvA4 VAL 277 HG23 -0.05 0.02 0.12 -0.04 0.95 1.00 2qmvA4 ALA 278 H -0.08 0.01 -0.34 -0.55 8.40 7.45 2qmvA4 ALA 278 HA 0.05 0.19 0.46 -0.75 4.34 4.29 2qmvA4 ALA 278 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2qmvA4 ILE 279 H -0.15 0.09 -0.07 -0.55 8.25 7.57 2qmvA4 ILE 279 HA 0.07 0.01 0.28 -0.75 4.18 3.78 2qmvA4 ILE 279 HB -0.06 0.02 -0.01 -0.04 1.89 1.80 2qmvA4 ILE 279 HG12 -0.25 -0.03 0.02 -0.04 1.49 1.19 2qmvA4 ILE 279 HG13 -0.12 0.12 -0.09 -0.04 1.21 1.08 2qmvA4 ILE 279 HG23 0.01 0.01 -0.11 -0.04 0.93 0.81 2qmvA4 ILE 279 HD13 -0.07 0.03 0.06 -0.04 0.88 0.85 2qmvA4 ARG 280 H 0.00 0.36 -0.41 -0.55 8.46 7.86 2qmvA4 ARG 280 HA 0.03 0.02 0.44 -0.75 4.34 4.08 2qmvA4 ARG 280 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 2qmvA4 ARG 280 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.77 2qmvA4 ARG 280 HG2 -0.02 0.11 -0.11 -0.04 1.67 1.60 2qmvA4 ARG 280 HG3 -0.05 0.03 0.16 -0.04 1.67 1.77 2qmvA4 ARG 280 HD2 -0.02 -0.19 -0.14 -0.04 3.22 2.83 2qmvA4 ARG 280 HD3 -0.04 -0.16 -0.47 -0.04 3.22 2.51 2qmvA4 ILE 281 H -0.01 0.49 0.24 -0.55 8.25 8.41 2qmvA4 ILE 281 HA -0.02 -0.06 0.52 -0.75 4.18 3.86 2qmvA4 ILE 281 HB -0.07 0.46 0.37 -0.04 1.89 2.60 2qmvA4 ILE 281 HG12 -0.21 -0.00 -0.02 -0.04 1.49 1.22 2qmvA4 ILE 281 HG13 -0.08 -0.13 0.09 -0.04 1.21 1.05 2qmvA4 ILE 281 HG23 -0.01 -0.05 -0.07 -0.04 0.93 0.76 2qmvA4 ILE 281 HD13 -0.32 0.04 0.07 -0.04 0.88 0.63 2qmvA4 PHE 282 H 0.16 0.40 0.02 -0.55 8.34 8.37 2qmvA4 PHE 282 HA -0.14 0.03 0.23 -0.75 4.62 3.99 2qmvA4 PHE 282 HB2 0.15 -0.08 -0.14 -0.04 3.15 3.03 2qmvA4 PHE 282 HB3 0.06 0.03 -0.64 -0.04 3.06 2.47 2qmvA4 PHE 282 HD2 -0.50 0.05 -0.14 -0.04 7.28 6.64 2qmvA4 PHE 282 HE2 -0.90 0.01 -0.09 -0.04 7.38 6.36 2qmvA4 PHE 282 HZ -0.33 0.06 -0.07 -0.04 7.32 6.94 2qmvA4 GLN 283 H 0.15 0.59 -0.54 -0.55 8.47 8.13 2qmvA4 GLN 283 HA -0.09 -0.03 0.36 -0.75 4.36 3.85 2qmvA4 GLN 283 HB2 0.06 0.33 0.31 -0.04 2.15 2.81 2qmvA4 GLN 283 HB3 0.03 -0.09 0.04 -0.04 2.02 1.96 2qmvA4 GLN 283 HG2 0.17 -0.11 0.04 -0.04 2.40 2.45 2qmvA4 GLN 283 HG3 0.13 0.06 0.08 -0.04 2.39 2.62 2qmvA4 GLN 283 HE21 0.08 -0.01 0.04 -0.04 6.97 7.04 2qmvA4 GLN 283 HE22 0.12 -0.01 0.00 -0.04 7.69 7.77 2qmvA4 GLY 284 H -0.00 0.53 -0.08 -0.55 8.43 8.34 2qmvA4 GLY 284 HA2 0.08 0.04 0.69 -0.51 4.01 4.31 2qmvA4 GLY 284 HA3 0.02 0.04 0.41 -0.51 4.01 3.97 2qmvA4 CYS 285 H -0.01 0.99 0.20 -0.55 8.50 9.14 2qmvA4 CYS 285 HA 0.05 -0.01 0.30 -0.75 4.58 4.17 2qmvA4 CYS 285 HB2 0.02 -0.08 0.02 -0.04 2.97 2.89 2qmvA4 CYS 285 HB3 -0.00 -0.00 -0.05 -0.04 2.97 2.88 2qmvA4 GLN 286 H -0.12 0.11 -1.14 -0.55 8.47 6.78 2qmvA4 GLN 286 HA -0.10 0.16 0.88 -0.75 4.36 4.54 2qmvA4 GLN 286 HB2 -0.73 -0.03 -0.03 -0.04 2.15 1.32 2qmvA4 GLN 286 HB3 -0.50 0.11 0.05 -0.04 2.02 1.64 2qmvA4 GLN 286 HG2 -0.13 -0.13 0.11 -0.04 2.40 2.21 2qmvA4 GLN 286 HG3 -0.27 -0.00 -0.00 -0.04 2.39 2.07 2qmvA4 GLN 286 HE21 -1.21 0.00 -0.10 -0.04 6.97 5.62 2qmvA4 GLN 286 HE22 -0.16 -0.05 -0.06 -0.04 7.69 7.38 2qmvA4 PHE 287 H 0.10 0.16 -0.10 -0.55 8.34 7.95 2qmvA4 PHE 287 HA -0.03 -0.02 0.48 -0.75 4.62 4.30 2qmvA4 PHE 287 HB2 -0.02 0.25 0.41 -0.04 3.15 3.75 2qmvA4 PHE 287 HB3 -0.00 0.08 0.35 -0.04 3.06 3.45 2qmvA4 PHE 287 HD2 0.02 -0.00 0.02 -0.04 7.28 7.28 2qmvA4 PHE 287 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2qmvA4 PHE 287 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 2qmvA4 ARG 288 H 0.11 0.39 -0.21 -0.55 8.46 8.20 2qmvA4 ARG 288 HA -0.16 0.00 0.29 -0.75 4.34 3.72 2qmvA4 ARG 288 HB2 0.07 0.07 -0.02 -0.04 1.90 1.98 2qmvA4 ARG 288 HB3 0.03 0.03 -0.12 -0.04 1.80 1.70 2qmvA4 ARG 288 HG2 0.10 -0.08 0.05 -0.04 1.67 1.69 2qmvA4 ARG 288 HG3 0.09 0.12 0.03 -0.04 1.67 1.87 2qmvA4 ARG 288 HD2 0.05 0.03 0.03 -0.04 3.22 3.29 2qmvA4 ARG 288 HD3 -0.00 -0.07 0.15 -0.04 3.22 3.25 2qmvA4 SER 289 H -0.05 0.63 -0.79 -0.55 8.46 7.70 2qmvA4 SER 289 HA -0.01 0.04 0.66 -0.75 4.49 4.42 2qmvA4 SER 289 HB2 -0.01 0.01 0.11 -0.04 3.95 4.01 2qmvA4 SER 289 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 2qmvA4 VAL 290 H -0.06 0.34 0.16 -0.55 8.24 8.13 2qmvA4 VAL 290 HA 0.00 0.01 0.34 -0.75 4.13 3.73 2qmvA4 VAL 290 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 2qmvA4 VAL 290 HG13 0.03 -0.00 0.03 -0.04 0.97 0.99 2qmvA4 VAL 290 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 2qmvA4 GLU 291 H -0.26 0.38 -0.73 -0.55 8.60 7.44 2qmvA4 GLU 291 HA -0.15 0.08 0.51 -0.75 4.29 3.97 2qmvA4 GLU 291 HB2 -0.25 0.09 0.05 -0.04 2.09 1.94 2qmvA4 GLU 291 HB3 -0.16 0.01 -0.04 -0.04 1.99 1.75 2qmvA4 GLU 291 HG2 -0.53 -0.02 -0.06 -0.04 2.34 1.70 2qmvA4 GLU 291 HG3 -1.32 0.14 -0.11 -0.04 2.34 1.01 2qmvA4 ALA 292 H -0.03 0.45 0.04 -0.55 8.40 8.31 2qmvA4 ALA 292 HA 0.22 0.02 0.36 -0.75 4.34 4.18 2qmvA4 ALA 292 HB3 0.09 0.04 0.17 -0.04 1.41 1.67 2qmvA4 VAL 293 H 0.03 0.51 -0.27 -0.55 8.24 7.95 2qmvA4 VAL 293 HA 0.05 -0.09 0.34 -0.75 4.13 3.69 2qmvA4 VAL 293 HB 0.03 0.23 0.02 -0.04 2.12 2.35 2qmvA4 VAL 293 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 2qmvA4 VAL 293 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.92 2qmvA4 GLN 294 H 0.00 0.60 -0.26 -0.55 8.47 8.27 2qmvA4 GLN 294 HA 0.01 -0.04 0.55 -0.75 4.36 4.13 2qmvA4 GLN 294 HB2 -0.02 0.02 0.03 -0.04 2.15 2.14 2qmvA4 GLN 294 HB3 -0.00 -0.10 0.13 -0.04 2.02 2.01 2qmvA4 GLN 294 HG2 0.01 -0.11 0.12 -0.04 2.40 2.37 2qmvA4 GLN 294 HG3 -0.03 0.07 0.36 -0.04 2.39 2.74 2qmvA4 GLN 294 HE21 0.00 0.27 0.01 -0.04 6.97 7.21 2qmvA4 GLN 294 HE22 0.05 -0.10 -0.00 -0.04 7.69 7.59 2qmvA4 GLU 295 H 0.01 0.40 -0.08 -0.55 8.60 8.38 2qmvA4 GLU 295 HA -0.14 0.13 0.55 -0.75 4.29 4.08 2qmvA4 GLU 295 HB2 0.01 -0.12 0.02 -0.04 2.09 1.96 2qmvA4 GLU 295 HB3 -0.36 0.13 -0.26 -0.04 1.99 1.46 2qmvA4 GLU 295 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.15 2qmvA4 GLU 295 HG3 0.04 0.04 -0.66 -0.04 2.34 1.72 2qmvA4 ILE 296 H 0.07 0.91 0.08 -0.55 8.25 8.76 2qmvA4 ILE 296 HA 0.01 0.03 0.33 -0.75 4.18 3.79 2qmvA4 ILE 296 HB 0.05 0.10 0.12 -0.04 1.89 2.11 2qmvA4 ILE 296 HG12 0.12 -0.04 -0.05 -0.04 1.49 1.48 2qmvA4 ILE 296 HG13 0.50 -0.01 -0.04 -0.04 1.21 1.62 2qmvA4 ILE 296 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2qmvA4 ILE 296 HD13 0.21 0.02 -0.31 -0.04 0.88 0.76 2qmvA4 THR 297 H -0.02 0.47 -0.03 -0.55 8.28 8.15 2qmvA4 THR 297 HA -0.11 -0.11 0.39 -0.75 4.39 3.81 2qmvA4 THR 297 HB 0.01 0.24 0.18 -0.04 4.32 4.70 2qmvA4 THR 297 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 2qmvA4 GLU 298 H -0.04 0.41 -0.25 -0.55 8.60 8.17 2qmvA4 GLU 298 HA -0.02 -0.07 0.31 -0.75 4.29 3.75 2qmvA4 GLU 298 HB2 -0.08 0.23 0.19 -0.04 2.09 2.38 2qmvA4 GLU 298 HB3 -0.08 0.00 -0.02 -0.04 1.99 1.85 2qmvA4 GLU 298 HG2 -0.02 -0.12 0.08 -0.04 2.34 2.24 2qmvA4 GLU 298 HG3 -0.04 0.08 0.09 -0.04 2.34 2.43 2qmvA4 TYR 299 H -0.04 0.58 -0.58 -0.55 8.29 7.70 2qmvA4 TYR 299 HA -0.14 0.10 0.90 -0.75 4.56 4.67 2qmvA4 TYR 299 HB2 -0.26 0.06 0.13 -0.04 3.06 2.94 2qmvA4 TYR 299 HB3 -0.22 0.04 0.22 -0.04 2.98 2.98 2qmvA4 TYR 299 HD2 0.03 -0.05 0.05 -0.04 7.15 7.13 2qmvA4 TYR 299 HE2 0.07 -0.10 0.10 -0.04 6.85 6.89 2qmvA4 ALA 300 H -0.23 1.17 0.34 -0.55 8.40 9.13 2qmvA4 ALA 300 HA -0.72 -0.03 0.45 -0.75 4.34 3.28 2qmvA4 ALA 300 HB3 -1.14 -0.03 -0.14 -0.04 1.41 0.07 2qmvA4 LYS 301 H -0.22 0.59 0.08 -0.55 8.42 8.32 2qmvA4 LYS 301 HA 0.28 -0.12 0.25 -0.75 4.32 3.97 2qmvA4 LYS 301 HB2 0.03 0.19 -0.05 -0.04 1.87 2.00 2qmvA4 LYS 301 HB3 0.09 -0.01 0.02 -0.04 1.79 1.86 2qmvA4 LYS 301 HG2 0.23 -0.06 -0.00 -0.04 1.46 1.59 2qmvA4 LYS 301 HG3 0.25 -0.07 0.01 -0.04 1.46 1.61 2qmvA4 LYS 301 HD2 0.07 0.06 -0.10 -0.04 1.69 1.67 2qmvA4 LYS 301 HD3 0.08 0.00 -0.04 -0.04 1.68 1.68 2qmvA4 LYS 301 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 2qmvA4 LYS 301 HE3 0.15 -0.03 -0.03 -0.04 2.99 3.04 2qmvA4 SER 302 H -0.08 0.12 -1.86 -0.55 8.46 6.10 2qmvA4 SER 302 HA 0.13 0.01 0.38 -0.75 4.49 4.26 2qmvA4 SER 302 HB2 -0.12 -0.17 0.07 -0.04 3.95 3.69 2qmvA4 SER 302 HB3 0.14 0.13 0.17 -0.04 3.93 4.33 2qmvA4 ILE 303 H -0.01 0.41 0.19 -0.55 8.25 8.29 2qmvA4 ILE 303 HA 0.16 0.09 0.46 -0.75 4.18 4.14 2qmvA4 ILE 303 HB 0.14 -0.45 0.16 -0.04 1.89 1.70 2qmvA4 ILE 303 HG12 -0.13 0.09 0.27 -0.04 1.49 1.67 2qmvA4 ILE 303 HG13 -0.15 0.49 0.36 -0.04 1.21 1.86 2qmvA4 ILE 303 HG23 0.05 0.02 0.11 -0.04 0.93 1.08 2qmvA4 ILE 303 HD13 -0.09 -0.03 0.11 -0.04 0.88 0.83 2qmvA4 PRO 304 HA 0.06 0.20 0.49 -0.51 4.44 4.68 2qmvA4 PRO 304 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.40 2qmvA4 PRO 304 HB3 -0.03 0.08 0.16 -0.04 2.02 2.19 2qmvA4 PRO 304 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2qmvA4 PRO 304 HG3 -0.10 0.06 0.10 -0.04 2.03 2.05 2qmvA4 PRO 304 HD2 0.05 0.02 0.21 -0.04 3.68 3.91 2qmvA4 PRO 304 HD3 0.06 0.21 0.25 -0.04 3.65 4.14 2qmvA4 GLY 305 H 0.10 -0.15 -0.92 -0.55 8.43 6.91 2qmvA4 GLY 305 HA2 0.03 0.24 0.80 -0.51 4.01 4.57 2qmvA4 GLY 305 HA3 0.04 0.04 0.21 -0.51 4.01 3.80 2qmvA4 PHE 306 H 0.20 0.09 -0.06 -0.55 8.34 8.02 2qmvA4 PHE 306 HA -0.01 0.06 0.41 -0.75 4.62 4.32 2qmvA4 PHE 306 HB2 -0.02 -0.04 0.13 -0.04 3.15 3.17 2qmvA4 PHE 306 HB3 0.00 0.24 0.10 -0.04 3.06 3.36 2qmvA4 PHE 306 HD2 -0.02 0.01 -0.21 -0.04 7.28 7.02 2qmvA4 PHE 306 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 2qmvA4 PHE 306 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 2qmvA4 VAL 307 H 0.24 0.40 -0.08 -0.55 8.24 8.25 2qmvA4 VAL 307 HA -0.04 0.06 0.34 -0.75 4.13 3.73 2qmvA4 VAL 307 HB 0.07 0.04 -0.12 -0.04 2.12 2.08 2qmvA4 VAL 307 HG13 0.09 -0.00 -0.00 -0.04 0.97 1.01 2qmvA4 VAL 307 HG23 0.24 0.04 0.04 -0.04 0.95 1.23 2qmvA4 ASN 308 H 0.02 -0.03 -0.95 -0.55 8.53 7.03 2qmvA4 ASN 308 HA -0.01 0.10 0.36 -0.75 4.76 4.45 2qmvA4 ASN 308 HB2 0.02 0.03 -0.09 -0.04 2.88 2.79 2qmvA4 ASN 308 HB3 -0.00 0.08 -0.04 -0.04 2.79 2.78 2qmvA4 ASN 308 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 2qmvA4 ASN 308 HD22 -0.00 -0.04 0.04 -0.04 7.74 7.69 2qmvA4 LEU 309 H -0.11 0.29 -0.72 -0.55 8.37 7.29 2qmvA4 LEU 309 HA -0.07 0.02 0.43 -0.75 4.35 3.97 2qmvA4 LEU 309 HB2 -0.25 -0.17 0.21 -0.04 1.64 1.39 2qmvA4 LEU 309 HB3 -0.13 -0.16 0.05 -0.04 1.64 1.37 2qmvA4 LEU 309 HG -0.15 0.19 0.36 -0.04 1.64 2.00 2qmvA4 LEU 309 HD13 -0.31 -0.05 0.01 -0.04 0.93 0.55 2qmvA4 LEU 309 HD23 -0.04 -0.08 -0.23 -0.04 0.89 0.50 2qmvA4 ASP 310 H -0.17 0.20 0.13 -0.55 8.40 8.01 2qmvA4 ASP 310 HA -0.07 0.34 0.67 -0.75 4.63 4.82 2qmvA4 ASP 310 HB2 -0.06 0.12 -0.15 -0.04 2.71 2.57 2qmvA4 ASP 310 HB3 -0.08 -0.37 0.07 -0.04 2.70 2.28 2qmvA4 LEU 311 H -0.05 0.23 0.14 -0.55 8.37 8.15 2qmvA4 LEU 311 HA -0.06 0.16 0.40 -0.75 4.35 4.10 2qmvA4 LEU 311 HB2 -0.02 0.08 0.04 -0.04 1.64 1.69 2qmvA4 LEU 311 HB3 -0.02 0.09 0.13 -0.04 1.64 1.80 2qmvA4 LEU 311 HG -0.03 -0.31 0.18 -0.04 1.64 1.44 2qmvA4 LEU 311 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2qmvA4 LEU 311 HD23 -0.02 0.03 0.09 -0.04 0.89 0.95 2qmvA4 ASN 312 H -0.05 0.05 -0.07 -0.55 8.53 7.91 2qmvA4 ASN 312 HA -0.03 0.22 0.59 -0.75 4.76 4.78 2qmvA4 ASN 312 HB2 -0.04 -0.11 0.12 -0.04 2.88 2.80 2qmvA4 ASN 312 HB3 -0.03 0.15 -0.01 -0.04 2.79 2.84 2qmvA4 ASN 312 HD21 -0.03 -0.09 0.06 -0.04 7.03 6.94 2qmvA4 ASN 312 HD22 -0.02 0.08 0.01 -0.04 7.74 7.77 2qmvA4 ASP 313 H -0.07 0.03 -0.06 -0.55 8.40 7.76 2qmvA4 ASP 313 HA -0.06 0.05 0.36 -0.75 4.63 4.23 2qmvA4 ASP 313 HB2 -0.07 -0.02 0.16 -0.04 2.71 2.74 2qmvA4 ASP 313 HB3 -0.12 0.04 0.08 -0.04 2.70 2.66 2qmvA4 GLN 314 H -0.17 0.64 -0.39 -0.55 8.47 8.01 2qmvA4 GLN 314 HA -0.34 -0.02 0.38 -0.75 4.36 3.62 2qmvA4 GLN 314 HB2 -0.27 0.15 0.11 -0.04 2.15 2.10 2qmvA4 GLN 314 HB3 -0.76 -0.05 -0.06 -0.04 2.02 1.11 2qmvA4 GLN 314 HG2 -1.25 0.08 -0.01 -0.04 2.40 1.18 2qmvA4 GLN 314 HG3 -0.42 -0.42 0.12 -0.04 2.39 1.63 2qmvA4 GLN 314 HE21 -0.10 -0.03 -0.21 -0.04 6.97 6.58 2qmvA4 GLN 314 HE22 -0.21 -0.01 -0.07 -0.04 7.69 7.36 2qmvA4 VAL 315 H -0.07 0.30 -0.10 -0.55 8.24 7.82 2qmvA4 VAL 315 HA 0.03 -0.01 0.45 -0.75 4.13 3.85 2qmvA4 VAL 315 HB -0.02 -0.01 0.29 -0.04 2.12 2.35 2qmvA4 VAL 315 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 2qmvA4 VAL 315 HG23 0.01 -0.02 0.13 -0.04 0.95 1.03 2qmvA4 THR 316 H -0.04 1.10 -0.02 -0.55 8.28 8.77 2qmvA4 THR 316 HA -0.03 0.03 0.31 -0.75 4.39 3.95 2qmvA4 THR 316 HB -0.05 -0.05 0.05 -0.04 4.32 4.22 2qmvA4 THR 316 HG23 -0.06 -0.05 -0.75 -0.04 1.22 0.32 2qmvA4 LEU 317 H -0.04 0.47 -0.10 -0.55 8.37 8.15 2qmvA4 LEU 317 HA -0.00 -0.02 0.36 -0.75 4.35 3.94 2qmvA4 LEU 317 HB2 0.02 0.38 0.10 -0.04 1.64 2.10 2qmvA4 LEU 317 HB3 -0.01 -0.20 0.14 -0.04 1.64 1.53 2qmvA4 LEU 317 HG -0.04 0.19 0.18 -0.04 1.64 1.93 2qmvA4 LEU 317 HD13 0.08 -0.07 -0.04 -0.04 0.93 0.86 2qmvA4 LEU 317 HD23 -0.08 -0.13 -0.11 -0.04 0.89 0.52 2qmvA4 LEU 318 H 0.03 0.49 -0.19 -0.55 8.37 8.16 2qmvA4 LEU 318 HA 0.01 -0.14 0.54 -0.75 4.35 4.00 2qmvA4 LEU 318 HB2 0.08 0.18 0.28 -0.04 1.64 2.14 2qmvA4 LEU 318 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 2qmvA4 LEU 318 HG 0.08 -0.07 0.05 -0.04 1.64 1.66 2qmvA4 LEU 318 HD13 0.39 0.01 -0.04 -0.04 0.93 1.25 2qmvA4 LEU 318 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 2qmvA4 LYS 319 H 0.00 1.25 0.16 -0.55 8.42 9.28 2qmvA4 LYS 319 HA -0.01 -0.03 0.38 -0.75 4.32 3.91 2qmvA4 LYS 319 HB2 0.00 -0.04 0.08 -0.04 1.87 1.88 2qmvA4 LYS 319 HB3 0.01 0.13 0.15 -0.04 1.79 2.04 2qmvA4 LYS 319 HG2 0.02 -0.13 0.07 -0.04 1.46 1.37 2qmvA4 LYS 319 HG3 0.06 0.02 0.05 -0.04 1.46 1.55 2qmvA4 LYS 319 HD2 0.03 -0.08 0.08 -0.04 1.69 1.69 2qmvA4 LYS 319 HD3 0.02 -0.10 0.07 -0.04 1.68 1.62 2qmvA4 LYS 319 HE2 0.07 -0.01 0.07 -0.04 2.99 3.07 2qmvA4 LYS 319 HE3 0.10 -0.13 0.07 -0.04 2.99 2.98 2qmvA4 TYR 320 H 0.02 0.43 -0.50 -0.55 8.29 7.69 2qmvA4 TYR 320 HA -0.49 0.12 0.94 -0.75 4.56 4.38 2qmvA4 TYR 320 HB2 -0.11 0.05 0.05 -0.04 3.06 3.00 2qmvA4 TYR 320 HB3 -0.11 -0.03 0.09 -0.04 2.98 2.89 2qmvA4 TYR 320 HD2 -0.09 0.04 -0.04 -0.04 7.15 7.02 2qmvA4 TYR 320 HE2 0.00 -0.01 0.01 -0.04 6.85 6.82 2qmvA4 GLY 321 H -0.10 0.25 0.21 -0.55 8.43 8.25 2qmvA4 GLY 321 HA2 -0.08 0.13 0.93 -0.51 4.01 4.48 2qmvA4 GLY 321 HA3 -0.05 0.09 0.34 -0.51 4.01 3.88 2qmvA4 VAL 322 H -0.07 0.46 0.37 -0.55 8.24 8.45 2qmvA4 VAL 322 HA -0.05 -0.01 0.31 -0.75 4.13 3.63 2qmvA4 VAL 322 HB 0.06 0.13 -0.03 -0.04 2.12 2.23 2qmvA4 VAL 322 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.94 2qmvA4 VAL 322 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 2qmvA4 HIS 323 H -0.19 0.21 -0.95 -0.55 8.41 6.93 2qmvA4 HIS 323 HA -1.19 0.04 0.47 -0.75 4.63 3.20 2qmvA4 HIS 323 HB2 -0.40 0.13 -0.08 -0.04 3.26 2.87 2qmvA4 HIS 323 HB3 -0.76 -0.03 -0.05 -0.04 3.20 2.31 2qmvA4 HIS 323 HD2 -0.24 -0.20 -0.25 -0.04 6.97 6.24 2qmvA4 HIS 323 HE1 0.06 0.02 0.01 -0.04 7.75 7.79 2qmvA4 GLU 324 H -0.19 0.40 -0.05 -0.55 8.60 8.22 2qmvA4 GLU 324 HA -0.12 0.00 0.36 -0.75 4.29 3.77 2qmvA4 GLU 324 HB2 -0.11 0.21 0.17 -0.04 2.09 2.32 2qmvA4 GLU 324 HB3 -0.08 -0.04 0.15 -0.04 1.99 1.97 2qmvA4 GLU 324 HG2 -0.06 -0.13 -0.01 -0.04 2.34 2.11 2qmvA4 GLU 324 HG3 -0.10 -0.06 -0.07 -0.04 2.34 2.08 2qmvA4 ILE 325 H -0.21 0.11 -1.17 -0.55 8.25 6.43 2qmvA4 ILE 325 HA -0.24 0.18 0.82 -0.75 4.18 4.19 2qmvA4 ILE 325 HB -0.11 0.02 -0.06 -0.04 1.89 1.70 2qmvA4 ILE 325 HG12 -0.12 -0.07 -0.14 -0.04 1.49 1.12 2qmvA4 ILE 325 HG13 -0.32 0.02 -0.06 -0.04 1.21 0.81 2qmvA4 ILE 325 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 2qmvA4 ILE 325 HD13 -0.14 0.01 -0.50 -0.04 0.88 0.21 2qmvA4 ILE 326 H -0.20 0.65 0.16 -0.55 8.25 8.31 2qmvA4 ILE 326 HA -0.07 0.08 0.56 -0.75 4.18 4.00 2qmvA4 ILE 326 HB -0.14 0.04 0.15 -0.04 1.89 1.90 2qmvA4 ILE 326 HG12 0.00 -0.08 0.05 -0.04 1.49 1.43 2qmvA4 ILE 326 HG13 -0.08 0.24 0.20 -0.04 1.21 1.53 2qmvA4 ILE 326 HG23 0.05 -0.00 0.01 -0.04 0.93 0.95 2qmvA4 ILE 326 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.79 2qmvA4 TYR 327 H -0.16 0.74 0.10 -0.55 8.29 8.41 2qmvA4 TYR 327 HA -0.06 0.04 0.47 -0.75 4.56 4.26 2qmvA4 TYR 327 HB2 -0.21 0.08 0.02 -0.04 3.06 2.91 2qmvA4 TYR 327 HB3 -0.36 -0.03 -0.01 -0.04 2.98 2.54 2qmvA4 TYR 327 HD2 -0.19 -0.06 -0.24 -0.04 7.15 6.62 2qmvA4 TYR 327 HE2 -0.32 -0.01 -0.05 -0.04 6.85 6.43 2qmvA4 THR 328 H 0.06 0.07 -0.77 -0.55 8.28 7.09 2qmvA4 THR 328 HA 0.22 0.09 0.37 -0.75 4.39 4.31 2qmvA4 THR 328 HB 0.03 0.47 -0.03 -0.04 4.32 4.75 2qmvA4 THR 328 HG23 0.07 0.05 -0.04 -0.04 1.22 1.26 2qmvA4 MET 329 H 0.24 0.50 -0.17 -0.55 8.47 8.49 2qmvA4 MET 329 HA 0.21 0.03 0.38 -0.75 4.52 4.39 2qmvA4 MET 329 HB2 0.06 -0.12 0.00 -0.04 2.15 2.06 2qmvA4 MET 329 HB3 0.33 0.03 0.03 -0.04 2.03 2.38 2qmvA4 MET 329 HG2 -0.00 0.12 0.12 -0.04 2.63 2.83 2qmvA4 MET 329 HG3 -0.01 0.00 -0.34 -0.04 2.56 2.16 2qmvA4 MET 329 HE3 -0.39 -0.01 -0.07 -0.04 2.10 1.59 2qmvA4 LEU 330 H 0.17 0.28 -0.58 -0.55 8.37 7.69 2qmvA4 LEU 330 HA 0.08 0.00 0.29 -0.75 4.35 3.97 2qmvA4 LEU 330 HB2 0.21 0.02 0.29 -0.04 1.64 2.12 2qmvA4 LEU 330 HB3 0.20 -0.09 -0.09 -0.04 1.64 1.62 2qmvA4 LEU 330 HG 0.10 0.00 0.06 -0.04 1.64 1.75 2qmvA4 LEU 330 HD13 0.15 -0.09 -0.28 -0.04 0.93 0.67 2qmvA4 LEU 330 HD23 0.11 -0.04 -0.07 -0.04 0.89 0.85 2qmvA4 ALA 331 H 0.35 0.39 -0.38 -0.55 8.40 8.21 2qmvA4 ALA 331 HA -0.17 -0.01 0.26 -0.75 4.34 3.67 2qmvA4 ALA 331 HB3 -0.72 0.08 -0.00 -0.04 1.41 0.72 2qmvA4 SER 332 H 0.04 0.19 -0.39 -0.55 8.46 7.76 2qmvA4 SER 332 HA -0.07 0.02 0.35 -0.75 4.49 4.03 2qmvA4 SER 332 HB2 -0.00 0.20 0.09 -0.04 3.95 4.20 2qmvA4 SER 332 HB3 -0.04 -0.10 0.04 -0.04 3.93 3.79 2qmvA4 LEU 333 H 0.00 0.37 -0.04 -0.55 8.37 8.15 2qmvA4 LEU 333 HA -0.04 -0.05 0.43 -0.75 4.35 3.94 2qmvA4 LEU 333 HB2 0.03 -0.04 0.06 -0.04 1.64 1.65 2qmvA4 LEU 333 HB3 0.02 -0.09 0.16 -0.04 1.64 1.69 2qmvA4 LEU 333 HG 0.03 0.01 -0.22 -0.04 1.64 1.41 2qmvA4 LEU 333 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 2qmvA4 LEU 333 HD23 0.01 0.04 -0.18 -0.04 0.89 0.72 2qmvA4 MET 334 H -0.11 0.41 -0.77 -0.55 8.47 7.46 2qmvA4 MET 334 HA -0.43 -0.05 0.61 -0.75 4.52 3.90 2qmvA4 MET 334 HB2 -0.25 0.29 0.16 -0.04 2.15 2.30 2qmvA4 MET 334 HB3 -0.62 -0.36 0.19 -0.04 2.03 1.20 2qmvA4 MET 334 HG2 -0.02 0.18 -0.66 -0.04 2.63 2.09 2qmvA4 MET 334 HG3 0.08 -0.08 -0.35 -0.04 2.56 2.18 2qmvA4 MET 334 HE3 0.41 -0.04 -0.20 -0.04 2.10 2.23 2qmvA4 ASN 335 H -0.99 0.06 0.38 -0.55 8.53 7.43 2qmvA4 ASN 335 HA -0.35 0.32 0.80 -0.75 4.76 4.77 2qmvA4 ASN 335 HB2 -0.61 0.14 -0.07 -0.04 2.88 2.29 2qmvA4 ASN 335 HB3 -0.69 0.01 -0.34 -0.04 2.79 1.72 2qmvA4 ASN 335 HD21 -0.47 0.15 0.05 -0.04 7.03 6.72 2qmvA4 ASN 335 HD22 -0.32 -0.00 0.03 -0.04 7.74 7.41 2qmvA4 LYS 336 H -0.57 0.09 0.17 -0.55 8.42 7.56 2qmvA4 LYS 336 HA -0.04 0.05 0.36 -0.75 4.32 3.94 2qmvA4 LYS 336 HB2 -0.07 0.01 0.03 -0.04 1.87 1.80 2qmvA4 LYS 336 HB3 -0.14 0.24 -0.36 -0.04 1.79 1.49 2qmvA4 LYS 336 HG2 -0.06 0.06 0.04 -0.04 1.46 1.47 2qmvA4 LYS 336 HG3 0.01 -0.09 -0.34 -0.04 1.46 1.01 2qmvA4 LYS 336 HD2 -0.04 0.05 -0.00 -0.04 1.69 1.65 2qmvA4 LYS 336 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2qmvA4 LYS 336 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 2qmvA4 LYS 336 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2qmvA4 ASP 337 H -0.17 0.44 -0.82 -0.55 8.40 7.31 2qmvA4 ASP 337 HA 0.25 0.19 0.98 -0.75 4.63 5.30 2qmvA4 ASP 337 HB2 -0.01 0.15 0.03 -0.04 2.71 2.84 2qmvA4 ASP 337 HB3 0.06 -0.03 0.11 -0.04 2.70 2.80 2qmvA4 GLY 338 H -0.43 0.12 -0.07 -0.55 8.43 7.51 2qmvA4 GLY 338 HA2 0.58 0.09 0.48 -0.51 4.01 4.65 2qmvA4 GLY 338 HA3 0.25 0.16 0.11 -0.51 4.01 4.01 2qmvA4 VAL 339 H 0.42 0.38 -0.08 -0.55 8.24 8.41 2qmvA4 VAL 339 HA -0.20 0.33 0.80 -0.75 4.13 4.30 2qmvA4 VAL 339 HB 0.23 -0.07 -0.18 -0.04 2.12 2.06 2qmvA4 VAL 339 HG13 0.39 0.04 -0.07 -0.04 0.97 1.29 2qmvA4 VAL 339 HG23 0.12 0.09 -0.16 -0.04 0.95 0.96 2qmvA4 LEU 340 H 0.01 0.65 0.25 -0.55 8.37 8.73 2qmvA4 LEU 340 HA 0.13 0.23 0.70 -0.75 4.35 4.66 2qmvA4 LEU 340 HB2 0.03 -0.01 0.25 -0.04 1.64 1.88 2qmvA4 LEU 340 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 2qmvA4 LEU 340 HG 0.02 -0.10 0.05 -0.04 1.64 1.57 2qmvA4 LEU 340 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 2qmvA4 LEU 340 HD23 -0.06 -0.03 0.13 -0.04 0.89 0.89 2qmvA4 ILE 341 H 0.11 0.58 0.07 -0.55 8.25 8.46 2qmvA4 ILE 341 HA 0.11 0.14 0.50 -0.75 4.18 4.17 2qmvA4 ILE 341 HB 0.12 0.01 0.09 -0.04 1.89 2.07 2qmvA4 ILE 341 HG12 0.07 -0.08 -0.10 -0.04 1.49 1.33 2qmvA4 ILE 341 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.16 2qmvA4 ILE 341 HG23 0.15 0.19 -0.42 -0.04 0.93 0.80 2qmvA4 ILE 341 HD13 -0.10 0.02 -0.39 -0.04 0.88 0.37 2qmvA4 SER 342 H 0.12 0.13 0.04 -0.55 8.46 8.21 2qmvA4 SER 342 HA 0.13 0.03 0.41 -0.75 4.49 4.31 2qmvA4 SER 342 HB2 0.19 0.21 0.01 -0.04 3.95 4.32 2qmvA4 SER 342 HB3 0.41 -0.05 0.01 -0.04 3.93 4.26 2qmvA4 GLU 343 H 0.10 0.18 0.11 -0.55 8.60 8.45 2qmvA4 GLU 343 HA 0.09 0.13 0.33 -0.75 4.29 4.08 2qmvA4 GLU 343 HB2 0.05 -0.03 0.12 -0.04 2.09 2.20 2qmvA4 GLU 343 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 2qmvA4 GLU 343 HG2 0.05 0.05 0.05 -0.04 2.34 2.46 2qmvA4 GLU 343 HG3 0.08 -0.03 0.02 -0.04 2.34 2.38 2qmvA4 GLY 344 H 0.13 -0.06 -0.55 -0.55 8.43 7.41 2qmvA4 GLY 344 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 2qmvA4 GLY 344 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 2qmvA4 GLN 345 H 0.16 0.44 -0.58 -0.55 8.47 7.94 2qmvA4 GLN 345 HA 0.12 0.06 0.29 -0.75 4.36 4.07 2qmvA4 GLN 345 HB2 0.07 0.03 -0.36 -0.04 2.15 1.85 2qmvA4 GLN 345 HB3 0.09 -0.01 0.50 -0.04 2.02 2.55 2qmvA4 GLN 345 HG2 0.07 -0.08 0.07 -0.04 2.40 2.42 2qmvA4 GLN 345 HG3 0.07 0.02 0.03 -0.04 2.39 2.47 2qmvA4 GLN 345 HE21 0.04 -0.05 0.05 -0.04 6.97 6.98 2qmvA4 GLN 345 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 2qmvA4 GLY 346 H 0.18 0.56 0.20 -0.55 8.43 8.83 2qmvA4 GLY 346 HA2 0.15 -0.08 -0.16 -0.51 4.01 3.41 2qmvA4 GLY 346 HA3 -0.18 0.12 0.22 -0.51 4.01 3.65 2qmvA4 PHE 347 H -0.50 0.33 0.03 -0.55 8.34 7.65 2qmvA4 PHE 347 HA -0.04 -0.02 0.77 -0.75 4.62 4.57 2qmvA4 PHE 347 HB2 -0.05 -0.02 -0.62 -0.04 3.15 2.42 2qmvA4 PHE 347 HB3 -0.05 0.07 -0.63 -0.04 3.06 2.40 2qmvA4 PHE 347 HD2 -0.03 0.04 -0.46 -0.04 7.28 6.79 2qmvA4 PHE 347 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 2qmvA4 PHE 347 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 2qmvA4 MET 348 H 0.14 0.26 0.14 -0.55 8.47 8.47 2qmvA4 MET 348 HA -0.07 0.20 0.76 -0.75 4.52 4.66 2qmvA4 MET 348 HB2 0.13 -0.01 0.12 -0.04 2.15 2.35 2qmvA4 MET 348 HB3 0.21 0.01 0.03 -0.04 2.03 2.24 2qmvA4 MET 348 HG2 0.26 0.06 -0.03 -0.04 2.63 2.88 2qmvA4 MET 348 HG3 0.07 -0.07 -0.05 -0.04 2.56 2.47 2qmvA4 MET 348 HE3 0.17 0.02 -0.03 -0.04 2.10 2.23 2qmvA4 THR 349 H 0.01 0.43 0.38 -0.55 8.28 8.55 2qmvA4 THR 349 HA 0.49 0.01 0.89 -0.75 4.39 5.02 2qmvA4 THR 349 HB 0.12 0.21 0.26 -0.04 4.32 4.87 2qmvA4 THR 349 HG23 -0.20 0.05 0.14 -0.04 1.22 1.16 2qmvA4 ARG 350 H 0.43 0.46 -0.38 -0.55 8.46 8.42 2qmvA4 ARG 350 HA 0.00 0.05 0.34 -0.75 4.34 3.98 2qmvA4 ARG 350 HB2 -0.28 0.03 -0.15 -0.04 1.90 1.46 2qmvA4 ARG 350 HB3 0.14 0.05 0.07 -0.04 1.80 2.02 2qmvA4 ARG 350 HG2 -0.13 -0.14 -0.17 -0.04 1.67 1.19 2qmvA4 ARG 350 HG3 -0.43 -0.05 -0.24 -0.04 1.67 0.90 2qmvA4 ARG 350 HD2 0.01 0.03 -0.23 -0.04 3.22 2.99 2qmvA4 ARG 350 HD3 -0.05 0.01 -0.06 -0.04 3.22 3.08 2qmvA4 GLU 351 H 0.12 0.21 0.02 -0.55 8.60 8.40 2qmvA4 GLU 351 HA 0.09 0.08 0.26 -0.75 4.29 3.97 2qmvA4 GLU 351 HB2 0.10 0.05 0.07 -0.04 2.09 2.27 2qmvA4 GLU 351 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 2qmvA4 GLU 351 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 2qmvA4 GLU 351 HG3 0.06 0.05 -0.26 -0.04 2.34 2.15 2qmvA4 PHE 352 H 0.31 0.03 -1.31 -0.55 8.34 6.82 2qmvA4 PHE 352 HA 0.17 0.16 0.68 -0.75 4.62 4.87 2qmvA4 PHE 352 HB2 0.31 -0.09 0.05 -0.04 3.15 3.38 2qmvA4 PHE 352 HB3 0.14 0.02 0.15 -0.04 3.06 3.33 2qmvA4 PHE 352 HD2 0.12 -0.00 0.02 -0.04 7.28 7.37 2qmvA4 PHE 352 HE2 -0.08 -0.08 0.01 -0.04 7.38 7.18 2qmvA4 PHE 352 HZ -0.09 -0.06 -0.02 -0.04 7.32 7.11 2qmvA4 LEU 353 H 0.22 0.39 0.13 -0.55 8.37 8.57 2qmvA4 LEU 353 HA -0.06 0.00 0.32 -0.75 4.35 3.86 2qmvA4 LEU 353 HB2 0.01 -0.05 -0.06 -0.04 1.64 1.51 2qmvA4 LEU 353 HB3 0.06 -0.04 0.06 -0.04 1.64 1.69 2qmvA4 LEU 353 HG 0.10 0.15 0.30 -0.04 1.64 2.15 2qmvA4 LEU 353 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 2qmvA4 LEU 353 HD23 0.18 -0.00 -0.24 -0.04 0.89 0.79 2qmvA4 LYS 354 H 0.03 0.53 -0.12 -0.55 8.42 8.30 2qmvA4 LYS 354 HA 0.03 -0.19 -0.12 -0.75 4.32 3.28 2qmvA4 LYS 354 HB2 -0.02 -0.27 -0.13 -0.04 1.87 1.41 2qmvA4 LYS 354 HB3 -0.01 0.00 -0.17 -0.04 1.79 1.57 2qmvA4 LYS 354 HG2 0.03 0.30 -0.26 -0.04 1.46 1.49 2qmvA4 LYS 354 HG3 0.01 -0.11 -0.03 -0.04 1.46 1.29 2qmvA4 LYS 354 HD2 0.04 -0.19 -0.28 -0.04 1.69 1.22 2qmvA4 LYS 354 HD3 0.06 0.17 -0.26 -0.04 1.68 1.61 2qmvA4 LYS 354 HE2 0.03 0.05 -0.07 -0.04 2.99 2.96 2qmvA4 LYS 354 HE3 0.03 -0.07 -0.05 -0.04 2.99 2.86 2qmvA4 SER 355 H 0.07 0.07 -0.80 -0.55 8.46 7.25 2qmvA4 SER 355 HA 0.05 -0.06 0.35 -0.75 4.49 4.07 2qmvA4 SER 355 HB2 0.13 0.06 0.47 -0.04 3.95 4.57 2qmvA4 SER 355 HB3 0.05 -0.18 0.26 -0.04 3.93 4.02 2qmvA4 LEU 356 H 0.02 0.58 0.56 -0.55 8.37 8.99 2qmvA4 LEU 356 HA -0.01 -0.07 0.30 -0.75 4.35 3.82 2qmvA4 LEU 356 HB2 -0.01 -0.41 0.02 -0.04 1.64 1.20 2qmvA4 LEU 356 HB3 -0.04 -0.05 0.17 -0.04 1.64 1.67 2qmvA4 LEU 356 HG 0.01 0.03 -1.29 -0.04 1.64 0.35 2qmvA4 LEU 356 HD13 0.06 -0.13 -0.33 -0.04 0.93 0.49 2qmvA4 LEU 356 HD23 -0.09 -0.04 -0.17 -0.04 0.89 0.54 2qmvA4 ARG 357 H -0.02 -0.05 0.04 -0.55 8.46 7.88 2qmvA4 ARG 357 HA -0.01 0.05 0.32 -0.75 4.34 3.94 2qmvA4 ARG 357 HB2 -0.07 -0.06 0.08 -0.04 1.90 1.80 2qmvA4 ARG 357 HB3 0.09 -0.18 -0.13 -0.04 1.80 1.54 2qmvA4 ARG 357 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 2qmvA4 ARG 357 HG3 -0.04 0.04 0.13 -0.04 1.67 1.76 2qmvA4 ARG 357 HD2 -0.17 0.06 0.03 -0.04 3.22 3.09 2qmvA4 ARG 357 HD3 -0.14 0.04 0.05 -0.04 3.22 3.12 2qmvA4 LYS 358 H 0.02 0.06 0.15 -0.55 8.42 8.09 2qmvA4 LYS 358 HA 0.03 0.16 0.39 -0.75 4.32 4.15 2qmvA4 LYS 358 HB2 0.02 0.03 -0.01 -0.04 1.87 1.88 2qmvA4 LYS 358 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 2qmvA4 LYS 358 HG2 0.02 -0.19 0.21 -0.04 1.46 1.46 2qmvA4 LYS 358 HG3 0.02 0.05 0.07 -0.04 1.46 1.55 2qmvA4 LYS 358 HD2 0.00 0.03 0.09 -0.04 1.69 1.77 2qmvA4 LYS 358 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.69 2qmvA4 LYS 358 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2qmvA4 LYS 358 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2qmvA4 PRO 359 HA 0.07 0.21 0.42 -0.51 4.44 4.63 2qmvA4 PRO 359 HB2 0.31 0.01 -0.08 -0.04 2.28 2.48 2qmvA4 PRO 359 HB3 0.08 0.12 -0.03 -0.04 2.02 2.16 2qmvA4 PRO 359 HG2 0.27 -0.09 0.03 -0.04 2.03 2.20 2qmvA4 PRO 359 HG3 0.10 0.15 0.01 -0.04 2.03 2.25 2qmvA4 PRO 359 HD2 0.09 -0.09 -0.12 -0.04 3.68 3.52 2qmvA4 PRO 359 HD3 0.05 0.15 0.11 -0.04 3.65 3.93 2qmvA4 PHE 360 H 0.54 0.08 -0.10 -0.55 8.34 8.32 2qmvA4 PHE 360 HA -0.33 0.05 0.19 -0.75 4.62 3.79 2qmvA4 PHE 360 HB2 -0.14 -0.06 -0.02 -0.04 3.15 2.89 2qmvA4 PHE 360 HB3 -0.19 -0.06 -0.05 -0.04 3.06 2.73 2qmvA4 PHE 360 HD2 -0.51 -0.07 -0.05 -0.04 7.28 6.61 2qmvA4 PHE 360 HE2 -1.66 0.01 -0.11 -0.04 7.38 5.59 2qmvA4 PHE 360 HZ -0.64 0.07 -0.10 -0.04 7.32 6.61 2qmvA4 GLY 361 H 0.18 0.13 -1.59 -0.55 8.43 6.60 2qmvA4 GLY 361 HA2 0.07 0.07 0.63 -0.51 4.01 4.28 2qmvA4 GLY 361 HA3 0.07 0.27 0.07 -0.51 4.01 3.91 2qmvA4 ASP 362 H 0.25 0.12 -0.50 -0.55 8.40 7.72 2qmvA4 ASP 362 HA 0.01 -0.16 0.37 -0.75 4.63 4.10 2qmvA4 ASP 362 HB2 -0.02 -0.17 0.22 -0.04 2.71 2.70 2qmvA4 ASP 362 HB3 0.02 0.40 -0.15 -0.04 2.70 2.93 2qmvA4 PHE 363 H 0.19 0.16 0.05 -0.55 8.34 8.17 2qmvA4 PHE 363 HA -0.19 0.27 0.85 -0.75 4.62 4.79 2qmvA4 PHE 363 HB2 -0.06 0.02 0.01 -0.04 3.15 3.08 2qmvA4 PHE 363 HB3 0.04 0.06 -0.03 -0.04 3.06 3.09 2qmvA4 PHE 363 HD2 -0.14 0.06 -0.21 -0.04 7.28 6.95 2qmvA4 PHE 363 HE2 -0.30 -0.07 -0.35 -0.04 7.38 6.62 2qmvA4 PHE 363 HZ -0.53 -0.05 -0.10 -0.04 7.32 6.60 2qmvA4 MET 364 H -0.06 -0.03 0.02 -0.55 8.47 7.85 2qmvA4 MET 364 HA -0.10 0.29 0.94 -0.75 4.52 4.89 2qmvA4 MET 364 HB2 -0.19 -0.03 -0.03 -0.04 2.15 1.86 2qmvA4 MET 364 HB3 -0.94 -0.03 -0.07 -0.04 2.03 0.95 2qmvA4 MET 364 HG2 0.15 -0.02 -0.02 -0.04 2.63 2.70 2qmvA4 MET 364 HG3 0.01 0.14 -0.05 -0.04 2.56 2.61 2qmvA4 MET 364 HE3 0.13 0.03 -0.03 -0.04 2.10 2.20 2qmvA4 GLU 365 H -0.15 0.04 -0.14 -0.55 8.60 7.80 2qmvA4 GLU 365 HA -0.25 0.08 0.43 -0.75 4.29 3.80 2qmvA4 GLU 365 HB2 -0.09 -0.00 0.06 -0.04 2.09 2.02 2qmvA4 GLU 365 HB3 -0.07 0.13 0.04 -0.04 1.99 2.05 2qmvA4 GLU 365 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.34 2qmvA4 GLU 365 HG3 -0.02 0.02 -0.23 -0.04 2.34 2.07 2qmvA4 PRO 366 HA 0.00 0.13 0.47 -0.51 4.44 4.53 2qmvA4 PRO 366 HB2 -0.08 0.06 -0.06 -0.04 2.28 2.16 2qmvA4 PRO 366 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 2qmvA4 PRO 366 HG2 -0.09 0.14 -0.12 -0.04 2.03 1.92 2qmvA4 PRO 366 HG3 -0.14 0.18 -0.03 -0.04 2.03 2.00 2qmvA4 PRO 366 HD2 -0.09 -0.09 -0.64 -0.04 3.68 2.81 2qmvA4 PRO 366 HD3 -0.09 0.16 -0.14 -0.04 3.65 3.54 2qmvA4 LYS 367 H -0.01 0.09 -0.56 -0.55 8.42 7.39 2qmvA4 LYS 367 HA 0.26 0.15 0.50 -0.75 4.32 4.48 2qmvA4 LYS 367 HB2 0.16 0.04 0.08 -0.04 1.87 2.11 2qmvA4 LYS 367 HB3 0.20 0.02 -0.02 -0.04 1.79 1.95 2qmvA4 LYS 367 HG2 -0.24 -0.01 -0.06 -0.04 1.46 1.11 2qmvA4 LYS 367 HG3 -0.11 0.09 0.05 -0.04 1.46 1.45 2qmvA4 LYS 367 HD2 -0.11 -0.02 0.00 -0.04 1.69 1.53 2qmvA4 LYS 367 HD3 -0.40 -0.03 -0.01 -0.04 1.68 1.20 2qmvA4 LYS 367 HE2 -1.36 -0.06 -0.01 -0.04 2.99 1.52 2qmvA4 LYS 367 HE3 -0.75 0.02 0.05 -0.04 2.99 2.27 2qmvA4 PHE 368 H 0.30 0.62 -0.06 -0.55 8.34 8.66 2qmvA4 PHE 368 HA -0.03 0.02 0.41 -0.75 4.62 4.26 2qmvA4 PHE 368 HB2 0.01 0.11 0.20 -0.04 3.15 3.43 2qmvA4 PHE 368 HB3 -0.02 0.05 0.06 -0.04 3.06 3.11 2qmvA4 PHE 368 HD2 0.01 0.05 -0.28 -0.04 7.28 7.03 2qmvA4 PHE 368 HE2 0.05 -0.07 -0.31 -0.04 7.38 7.00 2qmvA4 PHE 368 HZ 0.08 0.11 -0.40 -0.04 7.32 7.07 2qmvA4 GLU 369 H 0.16 0.43 -0.24 -0.55 8.60 8.40 2qmvA4 GLU 369 HA 0.06 0.04 0.41 -0.75 4.29 4.05 2qmvA4 GLU 369 HB2 0.06 0.18 0.16 -0.04 2.09 2.45 2qmvA4 GLU 369 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 2qmvA4 GLU 369 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.28 2qmvA4 GLU 369 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 2qmvA4 PHE 370 H 0.22 0.39 -0.32 -0.55 8.34 8.07 2qmvA4 PHE 370 HA -0.01 0.02 0.38 -0.75 4.62 4.25 2qmvA4 PHE 370 HB2 -0.09 -0.04 0.15 -0.04 3.15 3.11 2qmvA4 PHE 370 HB3 -0.07 0.28 0.31 -0.04 3.06 3.53 2qmvA4 PHE 370 HD2 -0.20 -0.03 0.08 -0.04 7.28 7.08 2qmvA4 PHE 370 HE2 -1.76 -0.09 -0.02 -0.04 7.38 5.47 2qmvA4 PHE 370 HZ -0.50 0.13 0.14 -0.04 7.32 7.04 2qmvA4 ALA 371 H -0.23 0.47 -0.37 -0.55 8.40 7.71 2qmvA4 ALA 371 HA -0.86 -0.01 0.49 -0.75 4.34 3.21 2qmvA4 ALA 371 HB3 -0.25 0.05 0.15 -0.04 1.41 1.31 2qmvA4 VAL 372 H -0.11 0.58 0.02 -0.55 8.24 8.18 2qmvA4 VAL 372 HA -0.08 0.02 0.30 -0.75 4.13 3.61 2qmvA4 VAL 372 HB -0.04 0.00 0.16 -0.04 2.12 2.19 2qmvA4 VAL 372 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.89 2qmvA4 VAL 372 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.90 2qmvA4 LYS 373 H -0.06 0.14 -1.11 -0.55 8.42 6.83 2qmvA4 LYS 373 HA 0.02 0.13 0.78 -0.75 4.32 4.50 2qmvA4 LYS 373 HB2 0.05 -0.05 0.02 -0.04 1.87 1.84 2qmvA4 LYS 373 HB3 0.07 0.07 0.06 -0.04 1.79 1.95 2qmvA4 LYS 373 HG2 0.23 0.06 -0.12 -0.04 1.46 1.58 2qmvA4 LYS 373 HG3 0.14 -0.02 -0.12 -0.04 1.46 1.42 2qmvA4 LYS 373 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 2qmvA4 LYS 373 HD3 0.13 -0.06 -0.02 -0.04 1.68 1.69 2qmvA4 LYS 373 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 2qmvA4 LYS 373 HE3 0.06 -0.00 0.00 -0.04 2.99 3.00 2qmvA4 PHE 374 H -0.05 0.23 0.10 -0.55 8.34 8.06 2qmvA4 PHE 374 HA -0.03 0.10 0.60 -0.75 4.62 4.54 2qmvA4 PHE 374 HB2 -0.74 0.21 0.22 -0.04 3.15 2.79 2qmvA4 PHE 374 HB3 -0.33 -0.08 0.01 -0.04 3.06 2.62 2qmvA4 PHE 374 HD2 0.11 0.01 -0.05 -0.04 7.28 7.31 2qmvA4 PHE 374 HE2 0.27 -0.03 -0.05 -0.04 7.38 7.53 2qmvA4 PHE 374 HZ 0.22 -0.03 -0.13 -0.04 7.32 7.33 2qmvA4 ASN 375 H -0.06 1.20 0.16 -0.55 8.53 9.27 2qmvA4 ASN 375 HA -0.09 -0.05 0.31 -0.75 4.76 4.17 2qmvA4 ASN 375 HB2 -0.08 0.07 -0.14 -0.04 2.88 2.69 2qmvA4 ASN 375 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.68 2qmvA4 ASN 375 HD21 -0.08 -0.10 -0.14 -0.04 7.03 6.66 2qmvA4 ASN 375 HD22 -0.14 0.05 -0.51 -0.04 7.74 7.10 2qmvA4 ALA 376 H -0.05 0.15 -1.28 -0.55 8.40 6.68 2qmvA4 ALA 376 HA -0.06 0.11 0.56 -0.75 4.34 4.20 2qmvA4 ALA 376 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 2qmvA4 LEU 377 H -0.12 -0.18 -0.66 -0.55 8.37 6.85 2qmvA4 LEU 377 HA -0.10 0.03 0.37 -0.75 4.35 3.90 2qmvA4 LEU 377 HB2 -0.12 -0.12 0.17 -0.04 1.64 1.53 2qmvA4 LEU 377 HB3 -0.10 0.17 -0.21 -0.04 1.64 1.46 2qmvA4 LEU 377 HG -0.39 0.30 -0.11 -0.04 1.64 1.40 2qmvA4 LEU 377 HD13 -0.35 -0.05 -0.02 -0.04 0.93 0.47 2qmvA4 LEU 377 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 2qmvA4 GLU 378 H -0.14 -0.04 -0.01 -0.55 8.60 7.87 2qmvA4 GLU 378 HA -0.19 0.03 0.40 -0.75 4.29 3.78 2qmvA4 GLU 378 HB2 -0.11 0.15 0.14 -0.04 2.09 2.23 2qmvA4 GLU 378 HB3 -0.11 -0.02 -0.04 -0.04 1.99 1.78 2qmvA4 GLU 378 HG2 -0.17 0.09 -0.14 -0.04 2.34 2.08 2qmvA4 GLU 378 HG3 -0.09 0.00 -0.07 -0.04 2.34 2.15 2qmvA4 LEU 379 H -0.13 -0.02 -0.04 -0.55 8.37 7.63 2qmvA4 LEU 379 HA -0.19 0.29 0.82 -0.75 4.35 4.52 2qmvA4 LEU 379 HB2 -0.03 -0.11 0.13 -0.04 1.64 1.58 2qmvA4 LEU 379 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.66 2qmvA4 LEU 379 HG 0.02 -0.04 -0.05 -0.04 1.64 1.52 2qmvA4 LEU 379 HD13 -0.50 0.07 0.01 -0.04 0.93 0.47 2qmvA4 LEU 379 HD23 -0.10 -0.01 -0.35 -0.04 0.89 0.39 2qmvA4 ASP 380 H 0.01 0.19 0.21 -0.55 8.40 8.26 2qmvA4 ASP 380 HA -0.01 0.31 0.89 -0.75 4.63 5.06 2qmvA4 ASP 380 HB2 0.07 -0.04 0.12 -0.04 2.71 2.83 2qmvA4 ASP 380 HB3 0.06 0.24 -0.03 -0.04 2.70 2.93 2qmvA4 ASP 381 H 0.02 0.27 0.16 -0.55 8.40 8.30 2qmvA4 ASP 381 HA -0.07 0.05 0.37 -0.75 4.63 4.23 2qmvA4 ASP 381 HB2 0.12 0.11 0.07 -0.04 2.71 2.97 2qmvA4 ASP 381 HB3 0.27 0.13 0.18 -0.04 2.70 3.25 2qmvA4 SER 382 H 0.07 -0.06 -0.96 -0.55 8.46 6.96 2qmvA4 SER 382 HA -0.11 0.16 0.45 -0.75 4.49 4.23 2qmvA4 SER 382 HB2 0.22 0.06 0.02 -0.04 3.95 4.21 2qmvA4 SER 382 HB3 0.55 0.08 0.01 -0.04 3.93 4.54 2qmvA4 ASP 383 H 0.07 0.12 0.05 -0.55 8.40 8.09 2qmvA4 ASP 383 HA 0.04 0.10 0.26 -0.75 4.63 4.27 2qmvA4 ASP 383 HB2 0.02 0.01 -0.04 -0.04 2.71 2.66 2qmvA4 ASP 383 HB3 0.06 0.06 0.03 -0.04 2.70 2.80 2qmvA4 LEU 384 H -0.18 0.25 -0.65 -0.55 8.37 7.24 2qmvA4 LEU 384 HA -0.57 0.12 0.52 -0.75 4.35 3.66 2qmvA4 LEU 384 HB2 -0.42 -0.06 0.05 -0.04 1.64 1.17 2qmvA4 LEU 384 HB3 -1.34 0.05 -0.08 -0.04 1.64 0.23 2qmvA4 LEU 384 HG -0.22 0.58 -0.10 -0.04 1.64 1.86 2qmvA4 LEU 384 HD13 -0.23 -0.04 -0.22 -0.04 0.93 0.40 2qmvA4 LEU 384 HD23 -0.36 0.01 -0.14 -0.04 0.89 0.36 2qmvA4 ALA 385 H -0.46 0.58 0.04 -0.55 8.40 8.02 2qmvA4 ALA 385 HA -1.37 -0.01 0.32 -0.75 4.34 2.51 2qmvA4 ALA 385 HB3 -1.02 0.04 0.09 -0.04 1.41 0.49 2qmvA4 ILE 386 H -0.15 0.15 -1.10 -0.55 8.25 6.60 2qmvA4 ILE 386 HA 0.03 0.03 0.65 -0.75 4.18 4.14 2qmvA4 ILE 386 HB 0.05 0.09 0.03 -0.04 1.89 2.02 2qmvA4 ILE 386 HG12 0.09 -0.06 -0.14 -0.04 1.49 1.33 2qmvA4 ILE 386 HG13 -0.02 0.30 -0.08 -0.04 1.21 1.37 2qmvA4 ILE 386 HG23 0.05 -0.03 0.01 -0.04 0.93 0.92 2qmvA4 ILE 386 HD13 0.19 -0.02 -0.16 -0.04 0.88 0.85 2qmvA4 PHE 387 H 0.22 0.37 0.18 -0.55 8.34 8.55 2qmvA4 PHE 387 HA -0.00 -0.06 0.30 -0.75 4.62 4.10 2qmvA4 PHE 387 HB2 0.02 -0.02 0.06 -0.04 3.15 3.16 2qmvA4 PHE 387 HB3 -0.02 0.17 0.32 -0.04 3.06 3.48 2qmvA4 PHE 387 HD2 -0.02 0.28 -0.20 -0.04 7.28 7.30 2qmvA4 PHE 387 HE2 0.05 -0.00 -0.25 -0.04 7.38 7.13 2qmvA4 PHE 387 HZ 0.00 -0.04 -0.13 -0.04 7.32 7.12 2qmvA4 ILE 388 H 0.33 0.37 -1.12 -0.55 8.25 7.27 2qmvA4 ILE 388 HA -0.79 0.05 0.30 -0.75 4.18 2.99 2qmvA4 ILE 388 HB 0.19 0.05 -0.12 -0.04 1.89 1.97 2qmvA4 ILE 388 HG12 -0.22 -0.03 -0.02 -0.04 1.49 1.18 2qmvA4 ILE 388 HG13 0.21 0.00 -0.08 -0.04 1.21 1.31 2qmvA4 ILE 388 HG23 -0.15 0.02 -0.02 -0.04 0.93 0.74 2qmvA4 ILE 388 HD13 0.21 -0.01 -0.12 -0.04 0.88 0.91 2qmvA4 ALA 389 H -0.12 0.51 0.13 -0.55 8.40 8.37 2qmvA4 ALA 389 HA -0.16 -0.02 0.46 -0.75 4.34 3.87 2qmvA4 ALA 389 HB3 -0.09 0.01 0.15 -0.04 1.41 1.44 2qmvA4 VAL 390 H -0.06 0.39 -0.42 -0.55 8.24 7.61 2qmvA4 VAL 390 HA -0.01 -0.04 0.28 -0.75 4.13 3.61 2qmvA4 VAL 390 HB 0.01 0.13 -0.01 -0.04 2.12 2.21 2qmvA4 VAL 390 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 2qmvA4 VAL 390 HG23 0.03 -0.04 -0.32 -0.04 0.95 0.58 2qmvA4 ILE 391 H -0.16 0.32 -0.94 -0.55 8.25 6.92 2qmvA4 ILE 391 HA -0.07 0.11 0.74 -0.75 4.18 4.21 2qmvA4 ILE 391 HB -0.32 0.13 0.03 -0.04 1.89 1.68 2qmvA4 ILE 391 HG12 -0.25 0.18 -0.15 -0.04 1.49 1.24 2qmvA4 ILE 391 HG13 -0.24 0.03 -0.03 -0.04 1.21 0.93 2qmvA4 ILE 391 HG23 -0.14 -0.04 -0.32 -0.04 0.93 0.39 2qmvA4 ILE 391 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2qmvA4 ILE 392 H -0.09 0.15 -0.11 -0.55 8.25 7.65 2qmvA4 ILE 392 HA -0.02 0.00 0.37 -0.75 4.18 3.78 2qmvA4 ILE 392 HB -0.04 0.02 0.29 -0.04 1.89 2.12 2qmvA4 ILE 392 HG12 -0.09 -0.07 -0.11 -0.04 1.49 1.19 2qmvA4 ILE 392 HG13 -0.14 0.34 -0.17 -0.04 1.21 1.19 2qmvA4 ILE 392 HG23 0.20 -0.02 -0.12 -0.04 0.93 0.95 2qmvA4 ILE 392 HD13 -0.33 -0.03 -0.11 -0.04 0.88 0.38 2qmvA4 LEU 393 H 0.03 0.27 0.06 -0.55 8.37 8.19 2qmvA4 LEU 393 HA 0.03 -0.04 0.39 -0.75 4.35 3.98 2qmvA4 LEU 393 HB2 0.02 0.20 0.21 -0.04 1.64 2.03 2qmvA4 LEU 393 HB3 0.03 -0.13 0.16 -0.04 1.64 1.65 2qmvA4 LEU 393 HG 0.04 0.18 0.07 -0.04 1.64 1.89 2qmvA4 LEU 393 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.75 2qmvA4 LEU 393 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 2qmvA4 SER 394 H 0.00 0.25 0.21 -0.55 8.46 8.38 2qmvA4 SER 394 HA 0.00 0.25 0.80 -0.75 4.49 4.79 2qmvA4 SER 394 HB2 0.01 -0.06 0.21 -0.04 3.95 4.07 2qmvA4 SER 394 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2qmvA4 GLY 395 H 0.00 0.28 -0.26 -0.55 8.43 7.90 2qmvA4 GLY 395 HA2 -0.02 -0.07 0.36 -0.51 4.01 3.78 2qmvA4 GLY 395 HA3 -0.01 0.07 0.40 -0.51 4.01 3.96 2qmvA4 ASP 396 H -0.02 0.31 0.60 -0.55 8.40 8.74 2qmvA4 ASP 396 HA -0.02 0.01 0.37 -0.75 4.63 4.24 2qmvA4 ASP 396 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 2qmvA4 ASP 396 HB3 -0.00 0.16 -0.20 -0.04 2.70 2.61 2qmvA4 ARG 397 H -0.02 0.43 0.31 -0.55 8.46 8.62 2qmvA4 ARG 397 HA -0.07 0.11 0.35 -0.75 4.34 3.96 2qmvA4 ARG 397 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.95 2qmvA4 ARG 397 HB3 -0.06 -0.00 -0.35 -0.04 1.80 1.35 2qmvA4 ARG 397 HG2 0.04 0.10 0.06 -0.04 1.67 1.83 2qmvA4 ARG 397 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 2qmvA4 ARG 397 HD2 0.18 0.02 0.02 -0.04 3.22 3.40 2qmvA4 ARG 397 HD3 0.03 -0.13 0.06 -0.04 3.22 3.14 2qmvA4 PRO 398 HA -0.11 0.03 0.59 -0.51 4.44 4.44 2qmvA4 PRO 398 HB2 -0.19 0.02 0.02 -0.04 2.28 2.09 2qmvA4 PRO 398 HB3 -0.17 0.03 0.11 -0.04 2.02 1.95 2qmvA4 PRO 398 HG2 -0.58 0.05 0.10 -0.04 2.03 1.56 2qmvA4 PRO 398 HG3 -0.52 0.05 0.09 -0.04 2.03 1.61 2qmvA4 PRO 398 HD2 -0.40 0.12 0.16 -0.04 3.68 3.52 2qmvA4 PRO 398 HD3 -0.34 0.14 0.21 -0.04 3.65 3.61 2qmvA4 GLY 399 H -0.07 0.12 0.21 -0.55 8.43 8.14 2qmvA4 GLY 399 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 2qmvA4 GLY 399 HA3 -0.06 0.15 0.65 -0.51 4.01 4.23 2qmvA4 LEU 400 H -0.05 0.12 0.07 -0.55 8.37 7.96 2qmvA4 LEU 400 HA -0.05 0.09 0.64 -0.75 4.35 4.27 2qmvA4 LEU 400 HB2 -0.04 0.16 0.00 -0.04 1.64 1.71 2qmvA4 LEU 400 HB3 -0.04 -0.16 -0.17 -0.04 1.64 1.23 2qmvA4 LEU 400 HG -0.05 0.13 -0.34 -0.04 1.64 1.34 2qmvA4 LEU 400 HD13 -0.03 0.01 0.04 -0.04 0.93 0.90 2qmvA4 LEU 400 HD23 -0.05 -0.08 -0.02 -0.04 0.89 0.70 2qmvA4 LEU 401 H -0.05 -0.01 0.07 -0.55 8.37 7.84 2qmvA4 LEU 401 HA -0.03 0.29 0.85 -0.75 4.35 4.70 2qmvA4 LEU 401 HB2 -0.05 -0.16 0.18 -0.04 1.64 1.57 2qmvA4 LEU 401 HB3 -0.03 0.11 0.05 -0.04 1.64 1.73 2qmvA4 LEU 401 HG -0.05 -0.06 0.01 -0.04 1.64 1.50 2qmvA4 LEU 401 HD13 -0.04 -0.08 0.05 -0.04 0.93 0.82 2qmvA4 LEU 401 HD23 -0.03 0.07 -0.28 -0.04 0.89 0.60 2qmvA4 ASN 402 H -0.05 0.07 0.05 -0.55 8.53 8.05 2qmvA4 ASN 402 HA -0.03 0.30 0.94 -0.75 4.76 5.22 2qmvA4 ASN 402 HB2 -0.04 -0.02 0.23 -0.04 2.88 3.01 2qmvA4 ASN 402 HB3 -0.03 0.03 0.16 -0.04 2.79 2.91 2qmvA4 ASN 402 HD21 -0.03 0.04 0.00 -0.04 7.03 7.00 2qmvA4 ASN 402 HD22 -0.04 0.16 0.03 -0.04 7.74 7.85 2qmvA4 VAL 403 H -0.03 0.43 -0.17 -0.55 8.24 7.92 2qmvA4 VAL 403 HA -0.03 0.02 0.36 -0.75 4.13 3.72 2qmvA4 VAL 403 HB -0.02 0.10 -0.02 -0.04 2.12 2.14 2qmvA4 VAL 403 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2qmvA4 VAL 403 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 2qmvA4 LYS 404 H -0.02 0.01 -0.71 -0.55 8.42 7.14 2qmvA4 LYS 404 HA -0.01 0.16 0.52 -0.75 4.32 4.24 2qmvA4 LYS 404 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 2qmvA4 LYS 404 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 2qmvA4 LYS 404 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.46 2qmvA4 LYS 404 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.27 2qmvA4 LYS 404 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2qmvA4 LYS 404 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 2qmvA4 LYS 404 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2qmvA4 LYS 404 HE3 -0.02 -0.14 0.06 -0.04 2.99 2.85 2qmvA4 PRO 405 HA -0.01 0.11 0.49 -0.51 4.44 4.53 2qmvA4 PRO 405 HB2 -0.03 0.08 -0.03 -0.04 2.28 2.25 2qmvA4 PRO 405 HB3 -0.02 0.10 0.06 -0.04 2.02 2.11 2qmvA4 PRO 405 HG2 -0.04 0.02 0.15 -0.04 2.03 2.11 2qmvA4 PRO 405 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 2qmvA4 PRO 405 HD2 -0.03 1.09 -0.27 -0.04 3.68 4.43 2qmvA4 PRO 405 HD3 -0.02 0.00 0.06 -0.04 3.65 3.66 2qmvA4 ILE 406 H -0.02 0.24 -0.45 -0.55 8.25 7.47 2qmvA4 ILE 406 HA -0.01 0.12 0.45 -0.75 4.18 3.99 2qmvA4 ILE 406 HB -0.02 0.03 0.04 -0.04 1.89 1.91 2qmvA4 ILE 406 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.28 2qmvA4 ILE 406 HG13 -0.05 0.03 -0.11 -0.04 1.21 1.03 2qmvA4 ILE 406 HG23 -0.01 0.01 -0.57 -0.04 0.93 0.32 2qmvA4 ILE 406 HD13 -0.04 -0.28 -0.03 -0.04 0.88 0.49 2qmvA4 GLU 407 H -0.00 0.47 -0.08 -0.55 8.60 8.44 2qmvA4 GLU 407 HA 0.01 0.15 0.50 -0.75 4.29 4.20 2qmvA4 GLU 407 HB2 0.00 0.02 0.19 -0.04 2.09 2.26 2qmvA4 GLU 407 HB3 0.00 0.07 0.07 -0.04 1.99 2.10 2qmvA4 GLU 407 HG2 0.02 -0.06 0.17 -0.04 2.34 2.43 2qmvA4 GLU 407 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 2qmvA4 ASP 408 H 0.00 0.03 -0.78 -0.55 8.40 7.10 2qmvA4 ASP 408 HA 0.01 0.14 0.64 -0.75 4.63 4.66 2qmvA4 ASP 408 HB2 -0.00 -0.14 0.27 -0.04 2.71 2.80 2qmvA4 ASP 408 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 2qmvA4 ILE 409 H 0.01 0.59 -0.12 -0.55 8.25 8.18 2qmvA4 ILE 409 HA 0.02 0.07 0.48 -0.75 4.18 4.00 2qmvA4 ILE 409 HB 0.03 0.17 0.13 -0.04 1.89 2.18 2qmvA4 ILE 409 HG12 0.01 0.15 0.16 -0.04 1.49 1.76 2qmvA4 ILE 409 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 2qmvA4 ILE 409 HG23 0.06 -0.04 -0.09 -0.04 0.93 0.81 2qmvA4 ILE 409 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.83 2qmvA4 GLN 410 H 0.02 0.35 -0.34 -0.55 8.47 7.95 2qmvA4 GLN 410 HA 0.02 0.02 0.52 -0.75 4.36 4.17 2qmvA4 GLN 410 HB2 0.01 0.29 0.24 -0.04 2.15 2.65 2qmvA4 GLN 410 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.93 2qmvA4 GLN 410 HG2 0.01 -0.16 -0.05 -0.04 2.40 2.15 2qmvA4 GLN 410 HG3 0.01 -0.09 0.14 -0.04 2.39 2.41 2qmvA4 GLN 410 HE21 -0.01 -0.34 -0.82 -0.04 6.97 5.76 2qmvA4 GLN 410 HE22 -0.01 0.30 -0.55 -0.04 7.69 7.38 2qmvA4 ASP 411 H 0.01 0.29 -0.47 -0.55 8.40 7.70 2qmvA4 ASP 411 HA 0.02 0.02 0.29 -0.75 4.63 4.21 2qmvA4 ASP 411 HB2 0.02 0.26 0.24 -0.04 2.71 3.19 2qmvA4 ASP 411 HB3 0.01 0.17 0.07 -0.04 2.70 2.91 2qmvA4 ASN 412 H 0.01 0.15 -1.02 -0.55 8.53 7.12 2qmvA4 ASN 412 HA -0.01 0.12 0.63 -0.75 4.76 4.75 2qmvA4 ASN 412 HB2 0.01 0.11 0.05 -0.04 2.88 3.01 2qmvA4 ASN 412 HB3 0.01 0.01 -0.03 -0.04 2.79 2.75 2qmvA4 ASN 412 HD21 0.00 0.06 -0.01 -0.04 7.03 7.04 2qmvA4 ASN 412 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2qmvA4 LEU 413 H 0.01 0.32 0.07 -0.55 8.37 8.22 2qmvA4 LEU 413 HA 0.02 -0.01 0.36 -0.75 4.35 3.98 2qmvA4 LEU 413 HB2 0.01 0.05 -0.07 -0.04 1.64 1.59 2qmvA4 LEU 413 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 2qmvA4 LEU 413 HG 0.02 0.29 0.39 -0.04 1.64 2.30 2qmvA4 LEU 413 HD13 0.01 -0.07 -0.22 -0.04 0.93 0.61 2qmvA4 LEU 413 HD23 0.03 -0.01 0.07 -0.04 0.89 0.93 2qmvA4 LEU 414 H 0.01 0.90 -0.23 -0.55 8.37 8.49 2qmvA4 LEU 414 HA 0.01 0.00 0.35 -0.75 4.35 3.96 2qmvA4 LEU 414 HB2 0.03 0.17 -0.03 -0.04 1.64 1.77 2qmvA4 LEU 414 HB3 0.02 0.00 -0.10 -0.04 1.64 1.52 2qmvA4 LEU 414 HG 0.09 -0.02 -0.01 -0.04 1.64 1.65 2qmvA4 LEU 414 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 2qmvA4 LEU 414 HD23 0.30 -0.02 -0.06 -0.04 0.89 1.07 2qmvA4 GLN 415 H -0.05 0.32 -0.33 -0.55 8.47 7.87 2qmvA4 GLN 415 HA -0.21 -0.05 0.30 -0.75 4.36 3.65 2qmvA4 GLN 415 HB2 -0.04 0.16 0.25 -0.04 2.15 2.48 2qmvA4 GLN 415 HB3 -0.06 0.02 0.01 -0.04 2.02 1.95 2qmvA4 GLN 415 HG2 -0.07 -0.10 0.08 -0.04 2.40 2.27 2qmvA4 GLN 415 HG3 -0.04 0.22 0.20 -0.04 2.39 2.73 2qmvA4 GLN 415 HE21 -0.01 0.77 -0.08 -0.04 6.97 7.61 2qmvA4 GLN 415 HE22 -0.01 -0.12 -0.09 -0.04 7.69 7.44 2qmvA4 ALA 416 H -0.03 0.56 -0.22 -0.55 8.40 8.16 2qmvA4 ALA 416 HA -0.03 0.00 0.31 -0.75 4.34 3.87 2qmvA4 ALA 416 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 2qmvA4 LEU 417 H -0.03 0.56 -0.18 -0.55 8.37 8.18 2qmvA4 LEU 417 HA 0.02 -0.00 0.35 -0.75 4.35 3.97 2qmvA4 LEU 417 HB2 0.06 -0.03 0.10 -0.04 1.64 1.73 2qmvA4 LEU 417 HB3 -0.01 0.23 0.27 -0.04 1.64 2.08 2qmvA4 LEU 417 HG 0.14 0.02 -0.02 -0.04 1.64 1.74 2qmvA4 LEU 417 HD13 0.11 0.04 0.01 -0.04 0.93 1.05 2qmvA4 LEU 417 HD23 0.08 -0.03 -0.33 -0.04 0.89 0.57 2qmvA4 GLU 418 H -0.28 0.45 0.01 -0.55 8.60 8.24 2qmvA4 GLU 418 HA -0.03 -0.04 0.33 -0.75 4.29 3.78 2qmvA4 GLU 418 HB2 -0.37 -0.15 0.09 -0.04 2.09 1.62 2qmvA4 GLU 418 HB3 -1.66 0.01 0.07 -0.04 1.99 0.37 2qmvA4 GLU 418 HG2 -1.05 -0.04 -0.04 -0.04 2.34 1.17 2qmvA4 GLU 418 HG3 -0.40 0.32 -0.11 -0.04 2.34 2.11 2qmvA4 LEU 419 H -0.15 0.40 -0.87 -0.55 8.37 7.21 2qmvA4 LEU 419 HA -0.08 -0.00 0.42 -0.75 4.35 3.93 2qmvA4 LEU 419 HB2 -0.08 -0.04 -0.01 -0.04 1.64 1.46 2qmvA4 LEU 419 HB3 -0.07 0.05 0.36 -0.04 1.64 1.94 2qmvA4 LEU 419 HG -0.05 0.00 -0.32 -0.04 1.64 1.24 2qmvA4 LEU 419 HD13 -0.04 -0.00 -0.19 -0.04 0.93 0.66 2qmvA4 LEU 419 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2qmvA4 GLN 420 H -0.04 0.60 0.21 -0.55 8.47 8.70 2qmvA4 GLN 420 HA -0.07 -0.01 0.30 -0.75 4.36 3.83 2qmvA4 GLN 420 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 2qmvA4 GLN 420 HB3 0.02 0.11 0.08 -0.04 2.02 2.18 2qmvA4 GLN 420 HG2 0.11 -0.01 -0.25 -0.04 2.40 2.21 2qmvA4 GLN 420 HG3 -0.04 0.06 -0.67 -0.04 2.39 1.70 2qmvA4 GLN 420 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 2qmvA4 GLN 420 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 2qmvA4 LEU 421 H -0.08 0.36 -1.04 -0.55 8.37 7.06 2qmvA4 LEU 421 HA -0.39 0.05 0.67 -0.75 4.35 3.93 2qmvA4 LEU 421 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 2qmvA4 LEU 421 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 2qmvA4 LEU 421 HG 0.23 0.07 -0.18 -0.04 1.64 1.72 2qmvA4 LEU 421 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 2qmvA4 LEU 421 HD23 0.14 -0.02 -0.18 -0.04 0.89 0.80 2qmvA4 LYS 422 H -0.05 0.89 0.07 -0.55 8.42 8.78 2qmvA4 LYS 422 HA 0.03 -0.00 0.47 -0.75 4.32 4.06 2qmvA4 LYS 422 HB2 0.04 -0.03 0.24 -0.04 1.87 2.08 2qmvA4 LYS 422 HB3 0.01 0.03 0.19 -0.04 1.79 1.98 2qmvA4 LYS 422 HG2 0.06 -0.15 0.17 -0.04 1.46 1.50 2qmvA4 LYS 422 HG3 0.10 -0.13 0.02 -0.04 1.46 1.41 2qmvA4 LYS 422 HD2 0.02 0.05 0.23 -0.04 1.69 1.95 2qmvA4 LYS 422 HD3 0.04 -0.02 0.13 -0.04 1.68 1.79 2qmvA4 LYS 422 HE2 0.05 0.02 0.12 -0.04 2.99 3.14 2qmvA4 LYS 422 HE3 0.08 -0.03 0.07 -0.04 2.99 3.07 2qmvA4 LEU 423 H -0.12 -0.13 -1.09 -0.55 8.37 6.49 2qmvA4 LEU 423 HA -0.04 0.16 0.89 -0.75 4.35 4.62 2qmvA4 LEU 423 HB2 -0.07 -0.04 -0.12 -0.04 1.64 1.37 2qmvA4 LEU 423 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.44 2qmvA4 LEU 423 HG -0.05 0.11 -0.29 -0.04 1.64 1.37 2qmvA4 LEU 423 HD13 -0.04 -0.10 -0.17 -0.04 0.93 0.57 2qmvA4 LEU 423 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2qmvA4 ASN 424 H -0.22 0.14 -0.28 -0.55 8.53 7.62 2qmvA4 ASN 424 HA -0.07 0.10 0.72 -0.75 4.76 4.76 2qmvA4 ASN 424 HB2 -0.08 -0.12 0.17 -0.04 2.88 2.80 2qmvA4 ASN 424 HB3 -0.14 -0.01 0.21 -0.04 2.79 2.81 2qmvA4 ASN 424 HD21 -0.04 -0.13 0.04 -0.04 7.03 6.85 2qmvA4 ASN 424 HD22 -0.13 -0.19 0.02 -0.04 7.74 7.40 2qmvA4 HIS 425 H -0.18 0.13 -0.26 -0.55 8.41 7.55 2qmvA4 HIS 425 HA 0.00 0.04 0.29 -0.75 4.63 4.21 2qmvA4 HIS 425 HB2 -0.00 -0.01 0.18 -0.04 3.26 3.38 2qmvA4 HIS 425 HB3 -0.00 0.22 0.28 -0.04 3.20 3.66 2qmvA4 HIS 425 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 2qmvA4 HIS 425 HE1 -0.00 -0.08 -0.01 -0.04 7.75 7.61 2qmvA4 PRO 426 HA 0.09 0.04 0.51 -0.51 4.44 4.57 2qmvA4 PRO 426 HB2 0.03 -0.06 0.15 -0.04 2.28 2.37 2qmvA4 PRO 426 HB3 0.03 0.15 0.27 -0.04 2.02 2.42 2qmvA4 PRO 426 HG2 0.02 -0.02 -0.05 -0.04 2.03 1.94 2qmvA4 PRO 426 HG3 0.00 0.27 -0.12 -0.04 2.03 2.15 2qmvA4 PRO 426 HD2 0.04 0.11 -0.07 -0.04 3.68 3.72 2qmvA4 PRO 426 HD3 -0.00 -0.00 -0.42 -0.04 3.65 3.19 2qmvA4 GLU 427 H 0.05 0.20 0.04 -0.55 8.60 8.35 2qmvA4 GLU 427 HA 0.03 0.07 0.37 -0.75 4.29 4.00 2qmvA4 GLU 427 HB2 0.04 0.14 -0.43 -0.04 2.09 1.80 2qmvA4 GLU 427 HB3 0.02 -0.15 0.09 -0.04 1.99 1.91 2qmvA4 GLU 427 HG2 0.02 -0.06 0.12 -0.04 2.34 2.38 2qmvA4 GLU 427 HG3 0.02 0.16 0.13 -0.04 2.34 2.60 2qmvA4 SER 428 H 0.04 0.09 0.11 -0.55 8.46 8.15 2qmvA4 SER 428 HA 0.02 0.24 0.61 -0.75 4.49 4.60 2qmvA4 SER 428 HB2 0.02 0.12 0.17 -0.04 3.95 4.21 2qmvA4 SER 428 HB3 0.02 -0.33 0.15 -0.04 3.93 3.72 2qmvA4 SER 429 H 0.02 0.10 0.21 -0.55 8.46 8.25 2qmvA4 SER 429 HA 0.04 0.29 0.81 -0.75 4.49 4.88 2qmvA4 SER 429 HB2 0.01 -0.05 0.15 -0.04 3.95 4.03 2qmvA4 SER 429 HB3 0.03 0.05 0.06 -0.04 3.93 4.02 2qmvA4 GLN 430 H 0.01 0.05 0.09 -0.55 8.47 8.07 2qmvA4 GLN 430 HA 0.05 0.30 0.97 -0.75 4.36 4.92 2qmvA4 GLN 430 HB2 -0.15 -0.00 0.13 -0.04 2.15 2.09 2qmvA4 GLN 430 HB3 -0.14 0.10 0.13 -0.04 2.02 2.07 2qmvA4 GLN 430 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.31 2qmvA4 GLN 430 HG3 -0.05 0.10 -0.02 -0.04 2.39 2.38 2qmvA4 GLN 430 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 2qmvA4 GLN 430 HE22 0.01 0.08 -0.04 -0.04 7.69 7.70 2qmvA4 LEU 431 H 0.05 0.15 -0.26 -0.55 8.37 7.76 2qmvA4 LEU 431 HA 0.01 0.10 0.32 -0.75 4.35 4.02 2qmvA4 LEU 431 HB2 0.05 -0.19 0.10 -0.04 1.64 1.56 2qmvA4 LEU 431 HB3 0.09 0.10 -0.05 -0.04 1.64 1.74 2qmvA4 LEU 431 HG 0.04 0.08 -0.01 -0.04 1.64 1.71 2qmvA4 LEU 431 HD13 0.04 0.03 -0.08 -0.04 0.93 0.89 2qmvA4 LEU 431 HD23 0.00 0.00 0.07 -0.04 0.89 0.92 2qmvA4 PHE 432 H 0.21 -0.00 -0.77 -0.55 8.34 7.22 2qmvA4 PHE 432 HA 0.02 0.17 0.65 -0.75 4.62 4.71 2qmvA4 PHE 432 HB2 0.03 0.03 0.02 -0.04 3.15 3.19 2qmvA4 PHE 432 HB3 0.02 0.03 0.05 -0.04 3.06 3.12 2qmvA4 PHE 432 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 2qmvA4 PHE 432 HE2 0.02 0.04 -0.04 -0.04 7.38 7.36 2qmvA4 PHE 432 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 2qmvA4 ALA 433 H -1.07 0.01 0.05 -0.55 8.40 6.85 2qmvA4 ALA 433 HA -1.20 0.04 0.34 -0.75 4.34 2.76 2qmvA4 ALA 433 HB3 -0.48 -0.01 0.14 -0.04 1.41 1.02 2qmvA4 LYS 434 H -0.18 0.20 -0.93 -0.55 8.42 6.96 2qmvA4 LYS 434 HA -0.07 0.12 0.81 -0.75 4.32 4.43 2qmvA4 LYS 434 HB2 -0.03 0.03 -0.03 -0.04 1.87 1.79 2qmvA4 LYS 434 HB3 -0.07 -0.05 -0.07 -0.04 1.79 1.56 2qmvA4 LYS 434 HG2 -0.05 0.01 -0.07 -0.04 1.46 1.31 2qmvA4 LYS 434 HG3 -0.02 0.12 -0.02 -0.04 1.46 1.50 2qmvA4 LYS 434 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 2qmvA4 LYS 434 HD3 -0.02 -0.14 -0.03 -0.04 1.68 1.46 2qmvA4 LYS 434 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2qmvA4 LYS 434 HE3 -0.02 0.06 -0.04 -0.04 2.99 2.95 2qmvA4 LEU 435 H -0.01 0.31 0.10 -0.55 8.37 8.22 2qmvA4 LEU 435 HA -0.02 0.06 0.37 -0.75 4.35 4.01 2qmvA4 LEU 435 HB2 0.07 0.20 0.39 -0.04 1.64 2.25 2qmvA4 LEU 435 HB3 0.11 -0.07 0.06 -0.04 1.64 1.71 2qmvA4 LEU 435 HG -0.02 0.08 0.09 -0.04 1.64 1.75 2qmvA4 LEU 435 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 2qmvA4 LEU 435 HD23 -0.07 0.00 0.01 -0.04 0.89 0.80 2qmvA4 LEU 436 H 0.05 0.53 -0.49 -0.55 8.37 7.92 2qmvA4 LEU 436 HA 0.13 0.10 0.53 -0.75 4.35 4.35 2qmvA4 LEU 436 HB2 0.11 0.01 -0.02 -0.04 1.64 1.70 2qmvA4 LEU 436 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.73 2qmvA4 LEU 436 HG -0.03 0.02 -0.16 -0.04 1.64 1.43 2qmvA4 LEU 436 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2qmvA4 LEU 436 HD23 0.13 -0.05 -0.25 -0.04 0.89 0.68 2qmvA4 GLN 437 H 0.00 0.19 -0.11 -0.55 8.47 8.01 2qmvA4 GLN 437 HA 0.03 -0.03 0.34 -0.75 4.36 3.95 2qmvA4 GLN 437 HB2 0.00 0.09 0.16 -0.04 2.15 2.37 2qmvA4 GLN 437 HB3 0.01 -0.10 0.14 -0.04 2.02 2.04 2qmvA4 GLN 437 HG2 -0.03 -0.05 0.24 -0.04 2.40 2.52 2qmvA4 GLN 437 HG3 -0.06 0.09 0.38 -0.04 2.39 2.76 2qmvA4 GLN 437 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.91 2qmvA4 GLN 437 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 2qmvA4 LYS 438 H 0.09 0.27 -1.39 -0.55 8.42 6.84 2qmvA4 LYS 438 HA 0.20 -0.04 0.27 -0.75 4.32 3.99 2qmvA4 LYS 438 HB2 0.17 0.40 0.13 -0.04 1.87 2.53 2qmvA4 LYS 438 HB3 0.65 -0.11 -0.05 -0.04 1.79 2.23 2qmvA4 LYS 438 HG2 -0.31 0.03 0.03 -0.04 1.46 1.16 2qmvA4 LYS 438 HG3 0.17 -0.08 0.01 -0.04 1.46 1.52 2qmvA4 LYS 438 HD2 0.04 0.23 -0.15 -0.04 1.69 1.76 2qmvA4 LYS 438 HD3 -0.04 -0.05 -0.10 -0.04 1.68 1.45 2qmvA4 LYS 438 HE2 0.03 -0.02 -0.13 -0.04 2.99 2.83 2qmvA4 LYS 438 HE3 0.13 -0.05 -0.07 -0.04 2.99 2.97 2qmvA4 MET 439 H 0.13 0.70 -0.33 -0.55 8.47 8.41 2qmvA4 MET 439 HA 0.07 -0.00 0.33 -0.75 4.52 4.17 2qmvA4 MET 439 HB2 0.03 -0.03 -0.06 -0.04 2.15 2.05 2qmvA4 MET 439 HB3 0.03 0.01 0.09 -0.04 2.03 2.13 2qmvA4 MET 439 HG2 0.07 0.31 0.03 -0.04 2.63 3.00 2qmvA4 MET 439 HG3 0.06 0.01 -0.09 -0.04 2.56 2.50 2qmvA4 MET 439 HE3 0.03 0.02 0.03 -0.04 2.10 2.13 2qmvA4 THR 440 H 0.07 0.53 -0.43 -0.55 8.28 7.91 2qmvA4 THR 440 HA 0.02 -0.02 0.33 -0.75 4.39 3.96 2qmvA4 THR 440 HB 0.07 -0.09 0.14 -0.04 4.32 4.40 2qmvA4 THR 440 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 2qmvA4 ASP 441 H 0.09 0.28 0.06 -0.55 8.40 8.29 2qmvA4 ASP 441 HA -0.04 -0.03 0.35 -0.75 4.63 4.16 2qmvA4 ASP 441 HB2 0.00 0.08 -0.03 -0.04 2.71 2.73 2qmvA4 ASP 441 HB3 0.11 -0.04 0.08 -0.04 2.70 2.82 2qmvA4 LEU 442 H -0.07 0.29 -0.81 -0.55 8.37 7.22 2qmvA4 LEU 442 HA -0.46 0.03 0.46 -0.75 4.35 3.63 2qmvA4 LEU 442 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.60 2qmvA4 LEU 442 HB3 -0.06 -0.05 0.12 -0.04 1.64 1.60 2qmvA4 LEU 442 HG 0.02 0.11 -0.02 -0.04 1.64 1.71 2qmvA4 LEU 442 HD13 -0.15 -0.02 -0.32 -0.04 0.93 0.40 2qmvA4 LEU 442 HD23 -0.26 0.02 -0.19 -0.04 0.89 0.42 2qmvA4 ARG 443 H -0.04 0.62 0.25 -0.55 8.46 8.74 2qmvA4 ARG 443 HA -0.04 -0.02 0.34 -0.75 4.34 3.87 2qmvA4 ARG 443 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 2qmvA4 ARG 443 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 2qmvA4 ARG 443 HG2 0.04 -0.03 0.03 -0.04 1.67 1.66 2qmvA4 ARG 443 HG3 0.01 -0.01 0.15 -0.04 1.67 1.77 2qmvA4 ARG 443 HD2 0.04 0.02 0.02 -0.04 3.22 3.25 2qmvA4 ARG 443 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 2qmvA4 GLN 444 H -0.08 0.61 -0.75 -0.55 8.47 7.71 2qmvA4 GLN 444 HA -0.03 0.00 0.46 -0.75 4.36 4.04 2qmvA4 GLN 444 HB2 -0.07 0.12 0.12 -0.04 2.15 2.27 2qmvA4 GLN 444 HB3 -0.05 -0.07 -0.06 -0.04 2.02 1.80 2qmvA4 GLN 444 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 2qmvA4 GLN 444 HG3 -0.01 -0.08 -0.16 -0.04 2.39 2.10 2qmvA4 GLN 444 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.86 2qmvA4 GLN 444 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 2qmvA4 ILE 445 H -0.19 0.58 0.05 -0.55 8.25 8.14 2qmvA4 ILE 445 HA -0.13 -0.05 0.32 -0.75 4.18 3.57 2qmvA4 ILE 445 HB -0.37 0.08 0.08 -0.04 1.89 1.64 2qmvA4 ILE 445 HG12 -0.22 -0.11 0.25 -0.04 1.49 1.36 2qmvA4 ILE 445 HG13 -0.69 0.19 0.20 -0.04 1.21 0.87 2qmvA4 ILE 445 HG23 -0.26 -0.04 -0.10 -0.04 0.93 0.49 2qmvA4 ILE 445 HD13 -0.06 -0.09 0.01 -0.04 0.88 0.70 2qmvA4 VAL 446 H -0.07 0.41 -0.87 -0.55 8.24 7.16 2qmvA4 VAL 446 HA 0.07 0.02 0.40 -0.75 4.13 3.86 2qmvA4 VAL 446 HB -0.04 0.16 0.14 -0.04 2.12 2.33 2qmvA4 VAL 446 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 2qmvA4 VAL 446 HG23 0.10 -0.03 -0.19 -0.04 0.95 0.79 2qmvA4 THR 447 H -0.02 0.58 0.14 -0.55 8.28 8.43 2qmvA4 THR 447 HA 0.04 -0.02 0.36 -0.75 4.39 4.02 2qmvA4 THR 447 HB 0.04 0.04 0.20 -0.04 4.32 4.56 2qmvA4 THR 447 HG23 -0.01 0.04 0.10 -0.04 1.22 1.31 2qmvA4 GLU 448 H -0.04 0.39 -1.00 -0.55 8.60 7.41 2qmvA4 GLU 448 HA -0.05 0.06 0.70 -0.75 4.29 4.25 2qmvA4 GLU 448 HB2 -0.08 0.07 0.05 -0.04 2.09 2.08 2qmvA4 GLU 448 HB3 -0.09 -0.05 -0.05 -0.04 1.99 1.76 2qmvA4 GLU 448 HG2 -0.03 -0.01 -0.17 -0.04 2.34 2.08 2qmvA4 GLU 448 HG3 -0.05 -0.02 -0.17 -0.04 2.34 2.06 2qmvA4 HIS 449 H -0.05 1.20 0.32 -0.55 8.41 9.33 2qmvA4 HIS 449 HA -0.39 -0.05 0.41 -0.75 4.63 3.85 2qmvA4 HIS 449 HB2 -0.38 0.11 0.22 -0.04 3.26 3.18 2qmvA4 HIS 449 HB3 -0.25 -0.00 0.15 -0.04 3.20 3.06 2qmvA4 HIS 449 HD2 -0.38 0.04 0.14 -0.04 6.97 6.72 2qmvA4 HIS 449 HE1 0.14 -0.03 0.01 -0.04 7.75 7.83 2qmvA4 VAL 450 H -0.02 0.43 -0.85 -0.55 8.24 7.25 2qmvA4 VAL 450 HA 0.02 0.09 0.71 -0.75 4.13 4.20 2qmvA4 VAL 450 HB 0.08 0.11 -0.05 -0.04 2.12 2.22 2qmvA4 VAL 450 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 2qmvA4 VAL 450 HG23 0.21 -0.00 -0.15 -0.04 0.95 0.97 2qmvA4 GLN 451 H -0.02 0.45 -0.01 -0.55 8.47 8.34 2qmvA4 GLN 451 HA 0.02 -0.01 0.36 -0.75 4.36 3.98 2qmvA4 GLN 451 HB2 -0.04 0.11 0.36 -0.04 2.15 2.54 2qmvA4 GLN 451 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.96 2qmvA4 GLN 451 HG2 0.02 -0.08 0.11 -0.04 2.40 2.41 2qmvA4 GLN 451 HG3 0.02 0.22 0.19 -0.04 2.39 2.78 2qmvA4 GLN 451 HE21 0.02 -0.01 0.03 -0.04 6.97 6.96 2qmvA4 GLN 451 HE22 0.01 -0.03 0.01 -0.04 7.69 7.63 2qmvA4 LEU 452 H -0.18 0.31 -0.83 -0.55 8.37 7.12 2qmvA4 LEU 452 HA -0.09 0.15 0.75 -0.75 4.35 4.41 2qmvA4 LEU 452 HB2 -0.20 0.00 -0.02 -0.04 1.64 1.38 2qmvA4 LEU 452 HB3 -0.35 0.18 -0.01 -0.04 1.64 1.42 2qmvA4 LEU 452 HG -0.47 -0.03 -0.52 -0.04 1.64 0.57 2qmvA4 LEU 452 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.55 2qmvA4 LEU 452 HD23 -1.68 0.04 0.01 -0.04 0.89 -0.79 2qmvA4 LEU 453 H -0.36 0.45 -0.02 -0.55 8.37 7.90 2qmvA4 LEU 453 HA 0.03 -0.04 0.44 -0.75 4.35 4.02 2qmvA4 LEU 453 HB2 0.22 -0.09 0.11 -0.04 1.64 1.84 2qmvA4 LEU 453 HB3 -0.35 0.31 0.25 -0.04 1.64 1.81 2qmvA4 LEU 453 HG -0.12 0.04 0.01 -0.04 1.64 1.53 2qmvA4 LEU 453 HD13 -0.06 -0.00 -0.21 -0.04 0.93 0.61 2qmvA4 LEU 453 HD23 -0.87 -0.03 -0.01 -0.04 0.89 -0.06 2qmvA4 GLN 454 H -0.02 0.62 -0.44 -0.55 8.47 8.08 2qmvA4 GLN 454 HA 0.21 0.12 0.72 -0.75 4.36 4.65 2qmvA4 GLN 454 HB2 0.22 -0.04 -0.09 -0.04 2.15 2.20 2qmvA4 GLN 454 HB3 0.09 -0.02 -0.12 -0.04 2.02 1.93 2qmvA4 GLN 454 HG2 0.18 -0.06 -0.05 -0.04 2.40 2.43 2qmvA4 GLN 454 HG3 0.23 0.01 -0.07 -0.04 2.39 2.51 2qmvA4 GLN 454 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 2qmvA4 GLN 454 HE22 0.07 -0.01 -0.07 -0.04 7.69 7.64 2qmvA4 VAL 455 H 0.02 0.29 -0.35 -0.55 8.24 7.65 2qmvA4 VAL 455 HA 0.04 0.06 0.38 -0.75 4.13 3.87 2qmvA4 VAL 455 HB 0.00 0.18 0.26 -0.04 2.12 2.52 2qmvA4 VAL 455 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.90 2qmvA4 VAL 455 HG23 0.01 -0.06 0.11 -0.04 0.95 0.97 2qmvA4 ILE 456 H 0.05 0.17 -0.69 -0.55 8.25 7.23 2qmvA4 ILE 456 HA 0.06 0.32 0.28 -0.75 4.18 4.08 2qmvA4 ILE 456 HB 0.17 -0.18 -0.04 -0.04 1.89 1.81 2qmvA4 ILE 456 HG12 0.07 0.05 0.11 -0.04 1.49 1.68 2qmvA4 ILE 456 HG13 0.19 0.05 -0.07 -0.04 1.21 1.34 2qmvA4 ILE 456 HG23 0.09 0.00 -0.13 -0.04 0.93 0.85 2qmvA4 ILE 456 HD13 0.18 -0.03 -0.15 -0.04 0.88 0.83 2qmvA4 LYS 457 H 0.07 0.38 -0.25 -0.55 8.42 8.06 2qmvA4 LYS 457 HA 0.10 -0.05 0.36 -0.75 4.32 3.96 2qmvA4 LYS 457 HB2 0.15 0.15 0.32 -0.04 1.87 2.45 2qmvA4 LYS 457 HB3 0.28 -0.04 0.12 -0.04 1.79 2.10 2qmvA4 LYS 457 HG2 -0.03 -0.09 0.17 -0.04 1.46 1.46 2qmvA4 LYS 457 HG3 -0.44 -0.01 0.09 -0.04 1.46 1.06 2qmvA4 LYS 457 HD2 0.09 -0.08 0.04 -0.04 1.69 1.70 2qmvA4 LYS 457 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.63 2qmvA4 LYS 457 HE2 0.17 -0.11 -0.02 -0.04 2.99 3.00 2qmvA4 LYS 457 HE3 0.34 0.11 0.07 -0.04 2.99 3.47 2qmvA4 LYS 458 H 0.09 0.05 -0.97 -0.55 8.42 7.04 2qmvA4 LYS 458 HA 0.08 0.15 0.88 -0.75 4.32 4.67 2qmvA4 LYS 458 HB2 0.06 -0.07 0.04 -0.04 1.87 1.86 2qmvA4 LYS 458 HB3 0.10 -0.03 -0.05 -0.04 1.79 1.77 2qmvA4 LYS 458 HG2 0.07 -0.08 -0.09 -0.04 1.46 1.33 2qmvA4 LYS 458 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 2qmvA4 LYS 458 HD2 0.04 0.08 -0.09 -0.04 1.69 1.68 2qmvA4 LYS 458 HD3 0.04 -0.01 -0.47 -0.04 1.68 1.20 2qmvA4 LYS 458 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 2qmvA4 LYS 458 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.91 2qmvA4 THR 459 H 0.05 -0.11 -0.57 -0.55 8.28 7.10 2qmvA4 THR 459 HA 0.02 0.07 0.66 -0.75 4.39 4.38 2qmvA4 THR 459 HB 0.03 0.22 0.12 -0.04 4.32 4.64 2qmvA4 THR 459 HG23 0.01 -0.02 0.13 -0.04 1.22 1.30 2qmvA4 GLU 460 H 0.02 0.16 0.03 -0.55 8.60 8.27 2qmvA4 GLU 460 HA 0.02 -0.04 0.43 -0.75 4.29 3.94 2qmvA4 GLU 460 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 2qmvA4 GLU 460 HB3 -0.09 -0.25 -0.01 -0.04 1.99 1.60 2qmvA4 GLU 460 HG2 0.09 -0.09 -0.40 -0.04 2.34 1.90 2qmvA4 GLU 460 HG3 -0.02 0.03 -0.17 -0.04 2.34 2.14 2qmvA4 THR 461 H -0.08 0.05 0.13 -0.55 8.28 7.83 2qmvA4 THR 461 HA -0.03 0.16 0.47 -0.75 4.39 4.24 2qmvA4 THR 461 HB -0.09 -0.11 0.16 -0.04 4.32 4.24 2qmvA4 THR 461 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.98 2qmvA4 ASP 462 H -0.08 -0.12 -0.37 -0.55 8.40 7.29 2qmvA4 ASP 462 HA -0.04 0.08 0.21 -0.75 4.63 4.13 2qmvA4 ASP 462 HB2 -0.05 0.17 -0.28 -0.04 2.71 2.51 2qmvA4 ASP 462 HB3 -0.06 0.02 0.13 -0.04 2.70 2.74 2qmvA4 MET 463 H -0.05 0.06 -0.07 -0.55 8.47 7.86 2qmvA4 MET 463 HA -0.05 0.03 0.33 -0.75 4.52 4.08 2qmvA4 MET 463 HB2 -0.02 0.00 -0.12 -0.04 2.15 1.97 2qmvA4 MET 463 HB3 -0.04 0.26 -0.14 -0.04 2.03 2.07 2qmvA4 MET 463 HG2 -0.03 0.01 -0.19 -0.04 2.63 2.38 2qmvA4 MET 463 HG3 -0.02 -0.10 0.03 -0.04 2.56 2.44 2qmvA4 MET 463 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 2qmvA4 SER 464 H -0.07 0.28 0.10 -0.55 8.46 8.23 2qmvA4 SER 464 HA -0.13 0.14 0.36 -0.75 4.49 4.11 2qmvA4 SER 464 HB2 -0.34 0.26 -0.18 -0.04 3.95 3.65 2qmvA4 SER 464 HB3 -0.46 -0.06 -0.17 -0.04 3.93 3.20 2qmvA4 LEU 465 H -0.10 0.13 0.12 -0.55 8.37 7.97 2qmvA4 LEU 465 HA -0.05 0.02 0.35 -0.75 4.35 3.92 2qmvA4 LEU 465 HB2 -0.07 -0.06 -0.16 -0.04 1.64 1.32 2qmvA4 LEU 465 HB3 -0.09 0.30 0.35 -0.04 1.64 2.16 2qmvA4 LEU 465 HG -0.41 -0.07 0.13 -0.04 1.64 1.24 2qmvA4 LEU 465 HD13 -0.38 0.03 -0.08 -0.04 0.93 0.45 2qmvA4 LEU 465 HD23 0.18 0.02 -0.03 -0.04 0.89 1.02 2qmvA4 HIS 466 H -0.24 0.24 0.30 -0.55 8.41 8.16 2qmvA4 HIS 466 HA 0.03 0.19 0.49 -0.75 4.63 4.60 2qmvA4 HIS 466 HB2 0.04 0.00 0.21 -0.04 3.26 3.48 2qmvA4 HIS 466 HB3 0.04 0.18 -0.05 -0.04 3.20 3.32 2qmvA4 HIS 466 HD2 0.06 0.06 -0.13 -0.04 6.97 6.91 2qmvA4 HIS 466 HE1 0.09 0.10 -0.29 -0.04 7.75 7.60 2qmvA4 PRO 467 HA 0.14 0.16 0.66 -0.51 4.44 4.89 2qmvA4 PRO 467 HB2 0.09 0.08 0.01 -0.04 2.28 2.42 2qmvA4 PRO 467 HB3 0.09 0.11 0.11 -0.04 2.02 2.29 2qmvA4 PRO 467 HG2 0.06 0.05 0.13 -0.04 2.03 2.23 2qmvA4 PRO 467 HG3 0.07 0.12 0.11 -0.04 2.03 2.28 2qmvA4 PRO 467 HD2 0.15 0.09 0.25 -0.04 3.68 4.13 2qmvA4 PRO 467 HD3 0.15 0.21 0.24 -0.04 3.65 4.21 2qmvA4 LEU 468 H 0.25 0.21 0.05 -0.55 8.37 8.34 2qmvA4 LEU 468 HA 0.14 0.09 0.33 -0.75 4.35 4.15 2qmvA4 LEU 468 HB2 -0.37 -0.04 0.08 -0.04 1.64 1.27 2qmvA4 LEU 468 HB3 0.21 0.07 -0.01 -0.04 1.64 1.88 2qmvA4 LEU 468 HG -0.01 -0.02 0.07 -0.04 1.64 1.64 2qmvA4 LEU 468 HD13 -0.16 0.01 0.02 -0.04 0.93 0.77 2qmvA4 LEU 468 HD23 0.05 0.02 0.06 -0.04 0.89 0.98 2qmvA4 LEU 469 H 0.33 -0.05 -1.26 -0.55 8.37 6.84 2qmvA4 LEU 469 HA 0.17 0.16 0.74 -0.75 4.35 4.66 2qmvA4 LEU 469 HB2 -0.02 0.01 0.02 -0.04 1.64 1.62 2qmvA4 LEU 469 HB3 -0.25 -0.09 0.06 -0.04 1.64 1.32 2qmvA4 LEU 469 HG 0.14 0.07 -0.44 -0.04 1.64 1.38 2qmvA4 LEU 469 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.08 2qmvA4 LEU 469 HD23 0.02 -0.05 0.14 -0.04 0.89 0.96 2qmvA4 GLN 470 H 0.15 0.16 0.25 -0.55 8.47 8.49 2qmvA4 GLN 470 HA 0.32 0.05 0.42 -0.75 4.36 4.40 2qmvA4 GLN 470 HB2 0.14 0.02 0.22 -0.04 2.15 2.48 2qmvA4 GLN 470 HB3 0.13 -0.08 0.24 -0.04 2.02 2.27 2qmvA4 GLN 470 HG2 0.17 0.00 0.13 -0.04 2.40 2.67 2qmvA4 GLN 470 HG3 0.13 0.09 0.09 -0.04 2.39 2.66 2qmvA4 GLN 470 HE21 0.07 0.05 0.02 -0.04 6.97 7.08 2qmvA4 GLN 470 HE22 0.06 -0.04 -0.02 -0.04 7.69 7.65 2qmvA4 GLU 471 H 0.15 0.64 -0.32 -0.55 8.60 8.52 2qmvA4 GLU 471 HA 0.07 0.08 0.44 -0.75 4.29 4.12 2qmvA4 GLU 471 HB2 0.10 -0.07 0.01 -0.04 2.09 2.09 2qmvA4 GLU 471 HB3 0.06 0.03 -0.07 -0.04 1.99 1.97 2qmvA4 GLU 471 HG2 0.06 0.01 -0.08 -0.04 2.34 2.30 2qmvA4 GLU 471 HG3 0.10 0.08 -0.11 -0.04 2.34 2.37 2qmvA4 ILE 472 H 0.13 0.18 -0.10 -0.55 8.25 7.91 2qmvA4 ILE 472 HA 0.09 0.03 0.29 -0.75 4.18 3.83 2qmvA4 ILE 472 HB 0.12 -0.02 0.04 -0.04 1.89 1.98 2qmvA4 ILE 472 HG12 0.16 0.04 0.28 -0.04 1.49 1.94 2qmvA4 ILE 472 HG13 0.18 0.03 0.25 -0.04 1.21 1.62 2qmvA4 ILE 472 HG23 0.10 -0.05 0.11 -0.04 0.93 1.05 2qmvA4 ILE 472 HD13 0.17 0.02 0.03 -0.04 0.88 1.06 2qmvA4 TYR 473 H 0.27 0.39 -0.13 -0.55 8.29 8.27 2qmvA4 TYR 473 HA 0.12 -0.08 0.33 -0.75 4.56 4.18 2qmvA4 TYR 473 HB2 0.12 -0.13 0.07 -0.04 3.06 3.07 2qmvA4 TYR 473 HB3 0.11 0.16 0.10 -0.04 2.98 3.30 2qmvA4 TYR 473 HD2 0.12 -0.01 0.00 -0.04 7.15 7.23 2qmvA4 TYR 473 HE2 0.11 -0.04 -0.06 -0.04 6.85 6.81 2qmvA4 LYS 474 H -0.02 0.22 -0.38 -0.55 8.42 7.69 2qmvA4 LYS 474 HA -0.55 -0.15 0.33 -0.75 4.32 3.20 2qmvA4 LYS 474 HB2 -0.03 0.24 0.34 -0.04 1.87 2.38 2qmvA4 LYS 474 HB3 -0.07 -0.02 0.10 -0.04 1.79 1.76 2qmvA4 LYS 474 HG2 -0.14 0.01 0.13 -0.04 1.46 1.42 2qmvA4 LYS 474 HG3 -0.03 -0.10 0.08 -0.04 1.46 1.37 2qmvA4 LYS 474 HD2 -0.09 -0.05 0.12 -0.04 1.69 1.63 2qmvA4 LYS 474 HD3 -0.25 0.00 0.12 -0.04 1.68 1.52 2qmvA4 LYS 474 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 2qmvA4 LYS 474 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2qmvA4 ASP 475 H -0.12 -0.04 0.17 -0.55 8.40 7.87 2qmvA4 ASP 475 HA -0.03 0.21 0.58 -0.75 4.63 4.64 2qmvA4 ASP 475 HB2 -0.06 -0.03 0.14 -0.04 2.71 2.72 2qmvA4 ASP 475 HB3 -0.04 -0.06 -0.06 -0.04 2.70 2.50 2qmvA4 LEU 476 H -0.01 0.11 0.07 -0.55 8.37 7.99 2qmvA4 LEU 476 HA -0.00 0.00 0.18 -0.75 4.35 3.78 2qmvA4 LEU 476 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2qmvA4 LEU 476 HB3 -0.02 0.09 -0.28 -0.04 1.64 1.39 2qmvA4 LEU 476 HG -0.00 -0.02 0.04 -0.04 1.64 1.61 2qmvA4 LEU 476 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2qmvA4 LEU 476 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87