============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 10 0.840 36.466 17.055 18.557 -99.200 -91.000 TYR 13 0.840 39.751 22.067 21.167 -99.200 -91.000 PHE 17 1.000 44.277 24.683 20.817 -99.200 -91.000 PHE 31 1.000 50.790 23.862 46.366 -99.200 -91.000 HIS 34 0.900 45.882 28.730 50.949 -99.200 -91.000 PHE 51 1.000 52.171 41.756 33.375 -99.200 -91.000 HIS 52 0.900 57.817 35.276 33.906 -99.200 -91.000 PHE 68 1.000 42.102 25.211 15.813 -99.200 -91.000 PHE 75 1.000 45.619 30.475 9.261 -99.200 -91.000 TYR 89 0.840 44.445 43.105 14.484 -99.200 -91.000 TYR 92 0.840 46.513 38.183 24.235 -99.200 -91.000 PHE 96 1.000 41.845 36.654 27.745 -99.200 -91.000 TYR 112 0.840 51.954 22.710 31.402 -99.200 -91.000 PHE 116 1.000 41.018 25.649 41.974 -99.200 -91.000 PHE 121 1.000 47.242 34.347 46.050 -99.200 -91.000 PHE 129 1.000 50.441 43.745 38.958 -99.200 -91.000 PHE 137 1.000 38.254 33.132 38.091 -99.200 -91.000 PHE 139 1.000 33.555 34.940 27.580 -99.200 -91.000 PHE 143 1.000 32.378 30.032 25.696 -99.200 -91.000 PHE 156 1.000 33.097 30.890 20.126 -99.200 -91.000 HIS 174 0.900 40.805 31.681 0.503 -99.200 -91.000 HIS 184 0.900 26.636 25.151 5.866 -99.200 -91.000 HIS 189 0.900 29.476 19.505 16.162 -99.200 -91.000 HIS 194 0.900 25.506 21.390 22.758 -99.200 -91.000 PHE 199 1.000 15.987 31.756 20.259 -99.200 -91.000 PHE 201 1.000 24.933 30.393 14.117 -99.200 -91.000 HIS 218 0.900 44.395 40.627 29.254 -99.200 -91.000 HIS 235 0.900 57.829 35.665 24.847 -99.200 -91.000 TYR 242 0.840 48.579 42.427 24.682 -99.200 -91.000 TYR 246 0.840 42.428 51.455 17.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3feiA1 ASP 202 HA 0.03 0.02 0.16 -0.75 4.63 4.08 3feiA1 ASP 202 HB2 0.03 -0.22 0.13 -0.04 2.71 2.61 3feiA1 ASP 202 HB3 0.02 0.06 0.07 -0.04 2.70 2.81 3feiA1 LEU 203 H 0.05 0.15 0.06 -0.55 8.37 8.08 3feiA1 LEU 203 HA 0.04 0.19 0.73 -0.75 4.35 4.56 3feiA1 LEU 203 HB2 0.06 -0.03 0.23 -0.04 1.64 1.86 3feiA1 LEU 203 HB3 0.06 0.09 -0.04 -0.04 1.64 1.71 3feiA1 LEU 203 HG 0.07 -0.05 0.09 -0.04 1.64 1.70 3feiA1 LEU 203 HD13 0.17 0.01 -0.01 -0.04 0.93 1.05 3feiA1 LEU 203 HD23 0.12 0.05 0.07 -0.04 0.89 1.09 3feiA1 LYS 204 H 0.03 0.25 -0.04 -0.55 8.42 8.11 3feiA1 LYS 204 HA 0.03 0.17 0.69 -0.75 4.32 4.46 3feiA1 LYS 204 HB2 0.02 0.04 0.12 -0.04 1.87 2.02 3feiA1 LYS 204 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 3feiA1 LYS 204 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 3feiA1 LYS 204 HG3 0.02 0.02 -0.21 -0.04 1.46 1.25 3feiA1 LYS 204 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 3feiA1 LYS 204 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 3feiA1 LYS 204 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3feiA1 LYS 204 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3feiA1 SER 205 H 0.03 0.15 -0.06 -0.55 8.46 8.03 3feiA1 SER 205 HA 0.03 0.20 0.77 -0.75 4.49 4.73 3feiA1 SER 205 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 3feiA1 SER 205 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 3feiA1 LEU 206 H 0.03 0.18 -0.34 -0.55 8.37 7.69 3feiA1 LEU 206 HA 0.02 0.13 0.32 -0.75 4.35 4.06 3feiA1 LEU 206 HB2 0.03 -0.00 0.08 -0.04 1.64 1.71 3feiA1 LEU 206 HB3 0.03 0.08 0.10 -0.04 1.64 1.80 3feiA1 LEU 206 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 3feiA1 LEU 206 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 3feiA1 LEU 206 HD23 0.04 0.03 -0.11 -0.04 0.89 0.80 3feiA1 ALA 207 H 0.02 0.19 -0.09 -0.55 8.40 7.97 3feiA1 ALA 207 HA 0.00 0.10 0.43 -0.75 4.34 4.12 3feiA1 ALA 207 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 3feiA1 LYS 208 H 0.05 0.12 -0.28 -0.55 8.42 7.75 3feiA1 LYS 208 HA 0.12 0.03 0.39 -0.75 4.32 4.10 3feiA1 LYS 208 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 3feiA1 LYS 208 HB3 0.04 0.15 0.11 -0.04 1.79 2.05 3feiA1 LYS 208 HG2 0.07 -0.03 0.05 -0.04 1.46 1.50 3feiA1 LYS 208 HG3 0.04 0.02 0.02 -0.04 1.46 1.49 3feiA1 LYS 208 HD2 0.04 -0.01 -0.49 -0.04 1.69 1.19 3feiA1 LYS 208 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.60 3feiA1 LYS 208 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3feiA1 LYS 208 HE3 0.03 0.06 -0.04 -0.04 2.99 2.99 3feiA1 ARG 209 H 0.04 0.46 -0.11 -0.55 8.46 8.30 3feiA1 ARG 209 HA 0.03 0.01 0.43 -0.75 4.34 4.07 3feiA1 ARG 209 HB2 0.02 0.06 0.18 -0.04 1.90 2.12 3feiA1 ARG 209 HB3 0.00 0.12 0.05 -0.04 1.80 1.93 3feiA1 ARG 209 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 3feiA1 ARG 209 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 3feiA1 ARG 209 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 3feiA1 ARG 209 HD3 0.00 0.06 0.04 -0.04 3.22 3.29 3feiA1 ILE 210 H 0.07 0.42 -0.19 -0.55 8.25 8.00 3feiA1 ILE 210 HA 0.05 0.12 0.42 -0.75 4.18 4.01 3feiA1 ILE 210 HB 0.09 0.04 0.15 -0.04 1.89 2.13 3feiA1 ILE 210 HG12 -0.07 0.01 0.02 -0.04 1.49 1.41 3feiA1 ILE 210 HG13 -0.01 0.03 0.07 -0.04 1.21 1.26 3feiA1 ILE 210 HG23 0.28 -0.03 -0.27 -0.04 0.93 0.87 3feiA1 ILE 210 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 3feiA1 TYR 211 H 0.22 0.61 -0.02 -0.55 8.29 8.54 3feiA1 TYR 211 HA 0.09 -0.00 0.45 -0.75 4.56 4.35 3feiA1 TYR 211 HB2 -0.03 0.05 0.14 -0.04 3.06 3.18 3feiA1 TYR 211 HB3 0.02 0.08 0.14 -0.04 2.98 3.19 3feiA1 TYR 211 HD2 -0.03 0.03 0.02 -0.04 7.15 7.14 3feiA1 TYR 211 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 3feiA1 GLU 212 H 0.10 0.63 -0.08 -0.55 8.60 8.71 3feiA1 GLU 212 HA -0.11 -0.01 0.52 -0.75 4.29 3.94 3feiA1 GLU 212 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 3feiA1 GLU 212 HB3 0.03 0.13 0.17 -0.04 1.99 2.28 3feiA1 GLU 212 HG2 0.00 0.03 -0.28 -0.04 2.34 2.05 3feiA1 GLU 212 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 3feiA1 ALA 213 H 0.12 0.54 -0.23 -0.55 8.40 8.28 3feiA1 ALA 213 HA 0.06 -0.00 0.39 -0.75 4.34 4.03 3feiA1 ALA 213 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 3feiA1 TYR 214 H 0.45 0.36 -0.34 -0.55 8.29 8.21 3feiA1 TYR 214 HA 0.27 0.03 0.47 -0.75 4.56 4.58 3feiA1 TYR 214 HB2 0.25 0.04 0.12 -0.04 3.06 3.43 3feiA1 TYR 214 HB3 0.30 0.10 0.23 -0.04 2.98 3.57 3feiA1 TYR 214 HD2 -0.05 0.05 -0.13 -0.04 7.15 6.98 3feiA1 TYR 214 HE2 -0.09 -0.07 -0.05 -0.04 6.85 6.60 3feiA1 LEU 215 H 0.21 0.55 -0.00 -0.55 8.37 8.59 3feiA1 LEU 215 HA 0.12 0.01 0.43 -0.75 4.35 4.15 3feiA1 LEU 215 HB2 -0.09 0.09 0.17 -0.04 1.64 1.77 3feiA1 LEU 215 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 3feiA1 LEU 215 HG -0.31 0.14 0.07 -0.04 1.64 1.51 3feiA1 LEU 215 HD13 -0.34 -0.02 -0.01 -0.04 0.93 0.51 3feiA1 LEU 215 HD23 0.26 -0.03 -0.00 -0.04 0.89 1.08 3feiA1 LYS 216 H 0.01 0.48 -0.24 -0.55 8.42 8.12 3feiA1 LYS 216 HA -0.03 0.03 0.38 -0.75 4.32 3.94 3feiA1 LYS 216 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 3feiA1 LYS 216 HB3 -0.04 -0.06 -0.04 -0.04 1.79 1.61 3feiA1 LYS 216 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 3feiA1 LYS 216 HG3 -0.02 0.19 0.04 -0.04 1.46 1.62 3feiA1 LYS 216 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.57 3feiA1 LYS 216 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 3feiA1 LYS 216 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 3feiA1 LYS 216 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3feiA1 ASN 217 H -0.14 0.30 -0.34 -0.55 8.53 7.80 3feiA1 ASN 217 HA -0.20 0.14 0.69 -0.75 4.76 4.64 3feiA1 ASN 217 HB2 -0.46 0.19 0.13 -0.04 2.88 2.69 3feiA1 ASN 217 HB3 -0.56 -0.03 0.10 -0.04 2.79 2.27 3feiA1 ASN 217 HD21 -0.06 -0.07 -0.16 -0.04 7.03 6.69 3feiA1 ASN 217 HD22 -0.02 0.33 0.04 -0.04 7.74 8.05 3feiA1 PHE 218 H -0.16 0.41 -0.13 -0.55 8.34 7.91 3feiA1 PHE 218 HA -0.14 0.06 0.93 -0.75 4.62 4.71 3feiA1 PHE 218 HB2 -0.52 0.08 0.13 -0.04 3.15 2.80 3feiA1 PHE 218 HB3 -0.28 0.03 0.06 -0.04 3.06 2.82 3feiA1 PHE 218 HD2 -0.56 0.05 0.05 -0.04 7.28 6.77 3feiA1 PHE 218 HE2 -0.62 -0.01 -0.09 -0.04 7.38 6.63 3feiA1 PHE 218 HZ -0.44 -0.02 -0.11 -0.04 7.32 6.71 3feiA1 ASN 219 H 0.04 0.14 0.10 -0.55 8.53 8.27 3feiA1 ASN 219 HA 0.01 0.11 0.32 -0.75 4.76 4.45 3feiA1 ASN 219 HB2 0.02 0.01 0.06 -0.04 2.88 2.94 3feiA1 ASN 219 HB3 0.02 0.04 0.09 -0.04 2.79 2.90 3feiA1 ASN 219 HD21 0.19 -0.04 -0.01 -0.04 7.03 7.13 3feiA1 ASN 219 HD22 0.11 0.07 0.05 -0.04 7.74 7.92 3feiA1 MET 220 H 0.06 0.05 -0.23 -0.55 8.47 7.81 3feiA1 MET 220 HA 0.06 0.15 0.86 -0.75 4.52 4.84 3feiA1 MET 220 HB2 0.07 -0.05 -0.09 -0.04 2.15 2.03 3feiA1 MET 220 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.97 3feiA1 MET 220 HG2 0.03 -0.01 -0.13 -0.04 2.63 2.48 3feiA1 MET 220 HG3 0.03 0.04 -0.26 -0.04 2.56 2.33 3feiA1 MET 220 HE3 0.09 0.01 -0.27 -0.04 2.10 1.89 3feiA1 ASN 221 H 0.06 0.12 0.15 -0.55 8.53 8.31 3feiA1 ASN 221 HA 0.06 0.24 0.48 -0.75 4.76 4.78 3feiA1 ASN 221 HB2 0.29 -0.19 0.20 -0.04 2.88 3.13 3feiA1 ASN 221 HB3 0.09 0.29 -0.03 -0.04 2.79 3.10 3feiA1 ASN 221 HD21 0.08 0.01 -0.01 -0.04 7.03 7.07 3feiA1 ASN 221 HD22 0.09 0.24 -0.06 -0.04 7.74 7.97 3feiA1 LYS 222 H 0.18 0.14 0.14 -0.55 8.42 8.33 3feiA1 LYS 222 HA 0.09 0.22 0.35 -0.75 4.32 4.23 3feiA1 LYS 222 HB2 0.12 0.03 0.08 -0.04 1.87 2.05 3feiA1 LYS 222 HB3 0.09 -0.13 0.09 -0.04 1.79 1.81 3feiA1 LYS 222 HG2 0.06 0.00 -0.01 -0.04 1.46 1.47 3feiA1 LYS 222 HG3 0.08 0.10 0.12 -0.04 1.46 1.72 3feiA1 LYS 222 HD2 0.09 -0.05 -0.05 -0.04 1.69 1.64 3feiA1 LYS 222 HD3 0.05 0.08 -0.02 -0.04 1.68 1.74 3feiA1 LYS 222 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3feiA1 LYS 222 HE3 0.06 0.04 0.00 -0.04 2.99 3.04 3feiA1 VAL 223 H 0.11 0.03 -0.04 -0.55 8.24 7.79 3feiA1 VAL 223 HA 0.06 0.15 0.50 -0.75 4.13 4.09 3feiA1 VAL 223 HB 0.08 -0.02 0.09 -0.04 2.12 2.23 3feiA1 VAL 223 HG13 0.05 0.03 -0.06 -0.04 0.97 0.96 3feiA1 VAL 223 HG23 0.09 -0.01 0.07 -0.04 0.95 1.06 3feiA1 LYS 224 H 0.08 0.01 -0.18 -0.55 8.42 7.78 3feiA1 LYS 224 HA 0.05 0.10 0.44 -0.75 4.32 4.15 3feiA1 LYS 224 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 3feiA1 LYS 224 HB3 0.06 -0.15 0.16 -0.04 1.79 1.83 3feiA1 LYS 224 HG2 0.06 0.01 -0.21 -0.04 1.46 1.28 3feiA1 LYS 224 HG3 0.05 0.01 0.00 -0.04 1.46 1.49 3feiA1 LYS 224 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 3feiA1 LYS 224 HD3 0.06 0.08 0.12 -0.04 1.68 1.89 3feiA1 LYS 224 HE2 0.08 -0.00 -0.07 -0.04 2.99 2.95 3feiA1 LYS 224 HE3 0.06 -0.02 0.01 -0.04 2.99 2.99 3feiA1 ALA 225 H 0.07 0.54 -0.10 -0.55 8.40 8.36 3feiA1 ALA 225 HA 0.07 0.01 0.35 -0.75 4.34 4.02 3feiA1 ALA 225 HB3 0.07 0.00 0.00 -0.04 1.41 1.44 3feiA1 ARG 226 H 0.06 0.47 -0.19 -0.55 8.46 8.25 3feiA1 ARG 226 HA 0.05 0.06 0.47 -0.75 4.34 4.17 3feiA1 ARG 226 HB2 0.05 0.03 0.20 -0.04 1.90 2.13 3feiA1 ARG 226 HB3 0.04 -0.07 0.06 -0.04 1.80 1.80 3feiA1 ARG 226 HG2 0.06 0.09 0.14 -0.04 1.67 1.92 3feiA1 ARG 226 HG3 0.05 -0.09 0.04 -0.04 1.67 1.63 3feiA1 ARG 226 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 3feiA1 ARG 226 HD3 0.05 -0.05 0.03 -0.04 3.22 3.21 3feiA1 VAL 227 H 0.04 0.42 -0.10 -0.55 8.24 8.05 3feiA1 VAL 227 HA 0.02 0.17 0.61 -0.75 4.13 4.18 3feiA1 VAL 227 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 3feiA1 VAL 227 HG13 0.03 0.10 0.08 -0.04 0.97 1.14 3feiA1 VAL 227 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 3feiA1 ILE 228 H 0.04 0.33 -0.20 -0.55 8.25 7.87 3feiA1 ILE 228 HA 0.03 0.08 0.69 -0.75 4.18 4.22 3feiA1 ILE 228 HB 0.06 0.02 0.10 -0.04 1.89 2.03 3feiA1 ILE 228 HG12 0.05 -0.03 0.03 -0.04 1.49 1.50 3feiA1 ILE 228 HG13 0.05 0.08 0.06 -0.04 1.21 1.36 3feiA1 ILE 228 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 3feiA1 ILE 228 HD13 0.07 -0.04 -0.02 -0.04 0.88 0.85 3feiA1 LEU 229 H 0.04 0.45 -0.12 -0.55 8.37 8.20 3feiA1 LEU 229 HA -0.03 0.02 0.36 -0.75 4.35 3.94 3feiA1 LEU 229 HB2 0.05 0.10 0.10 -0.04 1.64 1.85 3feiA1 LEU 229 HB3 0.05 -0.13 -0.07 -0.04 1.64 1.44 3feiA1 LEU 229 HG 0.12 0.04 0.02 -0.04 1.64 1.77 3feiA1 LEU 229 HD13 0.12 -0.02 -0.26 -0.04 0.93 0.73 3feiA1 LEU 229 HD23 0.25 -0.03 -0.13 -0.04 0.89 0.94 3feiA1 SER 230 H 0.01 0.41 -0.35 -0.55 8.46 7.98 3feiA1 SER 230 HA -0.01 0.15 0.60 -0.75 4.49 4.47 3feiA1 SER 230 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 3feiA1 SER 230 HB3 0.01 -0.08 0.02 -0.04 3.93 3.83 3feiA1 PRO 238 HA 0.13 0.11 0.18 -0.51 4.44 4.34 3feiA1 PRO 238 HB2 0.16 -0.14 -0.45 -0.04 2.28 1.80 3feiA1 PRO 238 HB3 0.12 0.27 -0.21 -0.04 2.02 2.16 3feiA1 PRO 238 HG2 -0.06 -0.12 -0.01 -0.04 2.03 1.81 3feiA1 PRO 238 HG3 -0.01 0.07 -0.13 -0.04 2.03 1.92 3feiA1 PRO 238 HD2 -0.01 -0.05 0.17 -0.04 3.68 3.75 3feiA1 PRO 238 HD3 0.03 0.05 0.23 -0.04 3.65 3.91 3feiA1 PHE 239 H 0.27 0.54 0.25 -0.55 8.34 8.85 3feiA1 PHE 239 HA 0.05 -0.00 0.58 -0.75 4.62 4.50 3feiA1 PHE 239 HB2 0.05 0.02 0.14 -0.04 3.15 3.31 3feiA1 PHE 239 HB3 0.06 0.02 0.18 -0.04 3.06 3.27 3feiA1 PHE 239 HD2 0.04 -0.05 -0.17 -0.04 7.28 7.07 3feiA1 PHE 239 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 3feiA1 PHE 239 HZ 0.00 -0.14 0.07 -0.04 7.32 7.21 3feiA1 VAL 240 H -0.40 0.10 0.21 -0.55 8.24 7.60 3feiA1 VAL 240 HA 0.13 0.29 0.65 -0.75 4.13 4.44 3feiA1 VAL 240 HB -0.16 -0.08 0.11 -0.04 2.12 1.95 3feiA1 VAL 240 HG13 0.12 -0.04 -0.20 -0.04 0.97 0.81 3feiA1 VAL 240 HG23 -0.03 0.04 0.02 -0.04 0.95 0.93 3feiA1 ILE 241 H 0.09 0.84 0.43 -0.55 8.25 9.07 3feiA1 ILE 241 HA -0.08 0.02 0.86 -0.75 4.18 4.22 3feiA1 ILE 241 HB 0.08 -0.03 0.19 -0.04 1.89 2.10 3feiA1 ILE 241 HG12 0.30 0.07 -0.28 -0.04 1.49 1.55 3feiA1 ILE 241 HG13 0.31 0.10 -0.32 -0.04 1.21 1.27 3feiA1 ILE 241 HG23 -0.14 -0.04 -0.17 -0.04 0.93 0.55 3feiA1 ILE 241 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.86 3feiA1 HIS 242 H -0.49 0.01 0.15 -0.55 8.41 7.53 3feiA1 HIS 242 HA -0.18 0.12 0.90 -0.75 4.63 4.71 3feiA1 HIS 242 HB2 -0.06 0.02 0.10 -0.04 3.26 3.28 3feiA1 HIS 242 HB3 -0.07 0.06 -0.15 -0.04 3.20 3.00 3feiA1 HIS 242 HD2 -0.20 0.15 -0.16 -0.04 6.97 6.71 3feiA1 HIS 242 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.62 3feiA1 ASP 243 H -0.90 0.01 0.22 -0.55 8.40 7.17 3feiA1 ASP 243 HA -0.39 0.26 0.54 -0.75 4.63 4.28 3feiA1 ASP 243 HB2 -0.15 -0.05 0.23 -0.04 2.71 2.70 3feiA1 ASP 243 HB3 -0.26 0.22 -0.05 -0.04 2.70 2.57 3feiA1 MET 244 H -0.04 0.24 0.17 -0.55 8.47 8.30 3feiA1 MET 244 HA 0.06 0.12 0.48 -0.75 4.52 4.43 3feiA1 MET 244 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 3feiA1 MET 244 HB3 0.03 0.07 0.06 -0.04 2.03 2.15 3feiA1 MET 244 HG2 0.14 -0.01 0.10 -0.04 2.63 2.83 3feiA1 MET 244 HG3 0.06 0.07 0.07 -0.04 2.56 2.72 3feiA1 MET 244 HE3 0.07 0.02 0.02 -0.04 2.10 2.16 3feiA1 GLU 245 H -0.09 0.09 -0.02 -0.55 8.60 8.03 3feiA1 GLU 245 HA -0.01 0.15 0.48 -0.75 4.29 4.15 3feiA1 GLU 245 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 3feiA1 GLU 245 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.92 3feiA1 GLU 245 HG2 0.02 0.03 -0.14 -0.04 2.34 2.21 3feiA1 GLU 245 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 3feiA1 THR 246 H -0.19 -0.00 -0.18 -0.55 8.28 7.36 3feiA1 THR 246 HA 0.24 0.14 0.53 -0.75 4.39 4.55 3feiA1 THR 246 HB 0.04 0.24 0.20 -0.04 4.32 4.76 3feiA1 THR 246 HG23 -0.07 0.02 0.08 -0.04 1.22 1.21 3feiA1 LEU 247 H -0.11 0.31 -0.19 -0.55 8.37 7.84 3feiA1 LEU 247 HA 0.08 0.06 0.43 -0.75 4.35 4.16 3feiA1 LEU 247 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 3feiA1 LEU 247 HB3 0.06 0.15 0.14 -0.04 1.64 1.94 3feiA1 LEU 247 HG 0.09 0.04 -0.17 -0.04 1.64 1.56 3feiA1 LEU 247 HD13 0.20 -0.00 -0.06 -0.04 0.93 1.03 3feiA1 LEU 247 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.95 3feiA1 CYS 248 H 0.02 0.32 -0.30 -0.55 8.50 7.98 3feiA1 CYS 248 HA 0.01 0.05 0.43 -0.75 4.58 4.32 3feiA1 CYS 248 HB2 0.01 0.08 0.13 -0.04 2.97 3.15 3feiA1 CYS 248 HB3 0.00 -0.01 0.04 -0.04 2.97 2.97 3feiA1 MET 249 H 0.02 0.36 -0.05 -0.55 8.47 8.25 3feiA1 MET 249 HA -0.06 0.06 0.56 -0.75 4.52 4.32 3feiA1 MET 249 HB2 0.09 0.03 0.18 -0.04 2.15 2.41 3feiA1 MET 249 HB3 -0.28 0.02 -0.04 -0.04 2.03 1.70 3feiA1 MET 249 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 3feiA1 MET 249 HG3 0.05 0.02 0.05 -0.04 2.56 2.63 3feiA1 MET 249 HE3 0.20 0.02 -0.13 -0.04 2.10 2.14 3feiA1 ALA 250 H -0.08 0.38 -0.23 -0.55 8.40 7.92 3feiA1 ALA 250 HA -0.28 0.07 0.43 -0.75 4.34 3.80 3feiA1 ALA 250 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 3feiA1 GLU 251 H -0.03 0.08 -0.68 -0.55 8.60 7.42 3feiA1 GLU 251 HA 0.01 0.07 0.32 -0.75 4.29 3.94 3feiA1 GLU 251 HB2 0.02 0.29 0.13 -0.04 2.09 2.49 3feiA1 GLU 251 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 3feiA1 GLU 251 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 3feiA1 GLU 251 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3feiA1 LYS 266 HA -0.03 -0.01 0.17 -0.75 4.32 3.70 3feiA1 LYS 266 HB2 -0.02 -0.03 0.15 -0.04 1.87 1.93 3feiA1 LYS 266 HB3 -0.03 0.01 0.22 -0.04 1.79 1.95 3feiA1 LYS 266 HG2 -0.02 0.01 0.06 -0.04 1.46 1.46 3feiA1 LYS 266 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 3feiA1 LYS 266 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 3feiA1 LYS 266 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 3feiA1 LYS 266 HE2 -0.03 0.00 0.04 -0.04 2.99 2.95 3feiA1 LYS 266 HE3 -0.03 0.01 0.02 -0.04 2.99 2.96 3feiA1 GLU 267 H -0.04 0.10 0.09 -0.55 8.60 8.20 3feiA1 GLU 267 HA -0.04 0.11 0.43 -0.75 4.29 4.04 3feiA1 GLU 267 HB2 -0.05 0.11 0.13 -0.04 2.09 2.24 3feiA1 GLU 267 HB3 -0.09 -0.08 0.05 -0.04 1.99 1.83 3feiA1 GLU 267 HG2 -0.10 -0.23 0.11 -0.04 2.34 2.08 3feiA1 GLU 267 HG3 -0.05 0.08 0.12 -0.04 2.34 2.45 3feiA1 ALA 268 H -0.05 0.14 0.17 -0.55 8.40 8.11 3feiA1 ALA 268 HA -0.01 0.17 0.38 -0.75 4.34 4.13 3feiA1 ALA 268 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 3feiA1 GLU 269 H -0.22 0.14 0.08 -0.55 8.60 8.05 3feiA1 GLU 269 HA -0.27 0.07 0.36 -0.75 4.29 3.70 3feiA1 GLU 269 HB2 -0.77 -0.01 0.09 -0.04 2.09 1.36 3feiA1 GLU 269 HB3 -2.18 0.08 -0.01 -0.04 1.99 -0.16 3feiA1 GLU 269 HG2 -0.25 0.13 0.08 -0.04 2.34 2.27 3feiA1 GLU 269 HG3 -0.24 0.05 0.09 -0.04 2.34 2.20 3feiA1 VAL 270 H -0.30 0.04 -0.53 -0.55 8.24 6.90 3feiA1 VAL 270 HA -0.03 0.06 0.41 -0.75 4.13 3.82 3feiA1 VAL 270 HB -0.08 -0.01 -0.00 -0.04 2.12 1.98 3feiA1 VAL 270 HG13 0.04 0.02 -0.01 -0.04 0.97 0.98 3feiA1 VAL 270 HG23 -0.10 -0.03 -0.06 -0.04 0.95 0.72 3feiA1 ARG 271 H -0.03 0.54 -0.13 -0.55 8.46 8.29 3feiA1 ARG 271 HA 0.10 0.07 0.58 -0.75 4.34 4.34 3feiA1 ARG 271 HB2 0.02 0.13 0.12 -0.04 1.90 2.13 3feiA1 ARG 271 HB3 0.06 -0.06 -0.09 -0.04 1.80 1.66 3feiA1 ARG 271 HG2 -0.01 -0.05 -0.27 -0.04 1.67 1.30 3feiA1 ARG 271 HG3 -0.01 -0.04 -0.19 -0.04 1.67 1.39 3feiA1 ARG 271 HD2 -0.01 -0.04 -0.27 -0.04 3.22 2.85 3feiA1 ARG 271 HD3 -0.02 0.21 -0.39 -0.04 3.22 2.99 3feiA1 ILE 272 H 0.05 0.40 -0.10 -0.55 8.25 8.05 3feiA1 ILE 272 HA 0.10 0.08 0.59 -0.75 4.18 4.20 3feiA1 ILE 272 HB 0.04 0.07 0.11 -0.04 1.89 2.07 3feiA1 ILE 272 HG12 0.11 0.01 -0.05 -0.04 1.49 1.52 3feiA1 ILE 272 HG13 0.08 0.02 -0.09 -0.04 1.21 1.18 3feiA1 ILE 272 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 3feiA1 ILE 272 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 3feiA1 PHE 273 H 0.29 0.58 -0.01 -0.55 8.34 8.64 3feiA1 PHE 273 HA 0.16 0.00 0.44 -0.75 4.62 4.47 3feiA1 PHE 273 HB2 0.40 0.03 0.13 -0.04 3.15 3.66 3feiA1 PHE 273 HB3 0.19 0.16 0.15 -0.04 3.06 3.53 3feiA1 PHE 273 HD2 0.15 0.02 -0.07 -0.04 7.28 7.34 3feiA1 PHE 273 HE2 0.01 0.09 -0.16 -0.04 7.38 7.29 3feiA1 PHE 273 HZ -0.01 0.04 -0.10 -0.04 7.32 7.21 3feiA1 HIS 274 H 0.35 0.38 -0.37 -0.55 8.41 8.23 3feiA1 HIS 274 HA 0.05 0.02 0.44 -0.75 4.63 4.39 3feiA1 HIS 274 HB2 0.16 0.09 0.14 -0.04 3.26 3.61 3feiA1 HIS 274 HB3 0.10 0.11 0.15 -0.04 3.20 3.51 3feiA1 HIS 274 HD2 0.10 0.00 0.01 -0.04 6.97 7.04 3feiA1 HIS 274 HE1 0.05 0.00 -0.03 -0.04 7.75 7.73 3feiA1 CYS 275 H 0.12 0.30 -0.42 -0.55 8.50 7.96 3feiA1 CYS 275 HA -0.05 0.02 0.47 -0.75 4.58 4.27 3feiA1 CYS 275 HB2 0.07 0.14 0.24 -0.04 2.97 3.38 3feiA1 CYS 275 HB3 0.02 -0.09 -0.03 -0.04 2.97 2.83 3feiA1 CYS 276 H -0.00 0.59 -0.05 -0.55 8.50 8.48 3feiA1 CYS 276 HA -0.02 0.01 0.53 -0.75 4.58 4.34 3feiA1 CYS 276 HB2 -0.05 0.15 0.11 -0.04 2.97 3.13 3feiA1 CYS 276 HB3 0.03 -0.03 0.01 -0.04 2.97 2.94 3feiA1 GLN 277 H -0.16 0.44 -0.25 -0.55 8.47 7.95 3feiA1 GLN 277 HA -0.07 0.00 0.42 -0.75 4.36 3.95 3feiA1 GLN 277 HB2 -0.19 0.26 0.19 -0.04 2.15 2.37 3feiA1 GLN 277 HB3 -0.08 -0.14 0.03 -0.04 2.02 1.79 3feiA1 GLN 277 HG2 -0.12 -0.06 0.06 -0.04 2.40 2.24 3feiA1 GLN 277 HG3 -0.42 0.26 0.09 -0.04 2.39 2.28 3feiA1 GLN 277 HE21 0.22 0.60 0.25 -0.04 6.97 8.00 3feiA1 GLN 277 HE22 -0.69 0.01 -0.08 -0.04 7.69 6.89 3feiA1 CYS 278 H -0.21 0.46 -0.15 -0.55 8.50 8.06 3feiA1 CYS 278 HA -0.14 -0.02 0.45 -0.75 4.58 4.11 3feiA1 CYS 278 HB2 -0.12 0.16 0.21 -0.04 2.97 3.17 3feiA1 CYS 278 HB3 -0.07 -0.04 0.05 -0.04 2.97 2.87 3feiA1 THR 279 H -0.10 0.49 -0.13 -0.55 8.28 8.00 3feiA1 THR 279 HA -0.08 -0.02 0.45 -0.75 4.39 3.99 3feiA1 THR 279 HB -0.07 0.14 0.18 -0.04 4.32 4.53 3feiA1 THR 279 HG23 -0.09 -0.01 -0.06 -0.04 1.22 1.02 3feiA1 SER 280 H -0.09 0.70 -0.03 -0.55 8.46 8.50 3feiA1 SER 280 HA -0.18 -0.01 0.42 -0.75 4.49 3.97 3feiA1 SER 280 HB2 -0.08 0.10 0.18 -0.04 3.95 4.12 3feiA1 SER 280 HB3 -0.18 -0.06 -0.03 -0.04 3.93 3.62 3feiA1 VAL 281 H -0.17 0.77 -0.08 -0.55 8.24 8.21 3feiA1 VAL 281 HA -0.23 -0.05 0.40 -0.75 4.13 3.50 3feiA1 VAL 281 HB -0.25 0.18 0.21 -0.04 2.12 2.22 3feiA1 VAL 281 HG13 -0.30 -0.02 -0.08 -0.04 0.97 0.53 3feiA1 VAL 281 HG23 -0.66 0.00 0.04 -0.04 0.95 0.30 3feiA1 GLU 282 H -0.10 0.62 -0.04 -0.55 8.60 8.52 3feiA1 GLU 282 HA -0.05 0.01 0.49 -0.75 4.29 3.98 3feiA1 GLU 282 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 3feiA1 GLU 282 HB3 -0.02 0.07 0.18 -0.04 1.99 2.19 3feiA1 GLU 282 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 3feiA1 GLU 282 HG3 0.01 -0.02 0.08 -0.04 2.34 2.38 3feiA1 THR 283 H -0.09 0.76 0.01 -0.55 8.28 8.42 3feiA1 THR 283 HA 0.01 -0.01 0.42 -0.75 4.39 4.07 3feiA1 THR 283 HB -0.15 0.08 0.12 -0.04 4.32 4.32 3feiA1 THR 283 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.03 3feiA1 VAL 284 H -0.15 0.67 -0.11 -0.55 8.24 8.09 3feiA1 VAL 284 HA -0.13 0.00 0.43 -0.75 4.13 3.67 3feiA1 VAL 284 HB -0.17 0.12 0.15 -0.04 2.12 2.18 3feiA1 VAL 284 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.63 3feiA1 VAL 284 HG23 -0.32 0.04 -0.02 -0.04 0.95 0.61 3feiA1 THR 285 H -0.09 0.51 -0.14 -0.55 8.28 8.01 3feiA1 THR 285 HA -0.06 -0.04 0.49 -0.75 4.39 4.03 3feiA1 THR 285 HB -0.06 0.23 0.34 -0.04 4.32 4.79 3feiA1 THR 285 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 3feiA1 GLU 286 H -0.06 0.50 -0.07 -0.55 8.60 8.42 3feiA1 GLU 286 HA -0.19 0.03 0.55 -0.75 4.29 3.94 3feiA1 GLU 286 HB2 0.04 0.06 0.20 -0.04 2.09 2.34 3feiA1 GLU 286 HB3 -0.50 0.04 0.02 -0.04 1.99 1.50 3feiA1 GLU 286 HG2 -0.12 0.10 0.17 -0.04 2.34 2.45 3feiA1 GLU 286 HG3 -0.04 0.10 0.11 -0.04 2.34 2.46 3feiA1 LEU 287 H -0.00 0.61 -0.06 -0.55 8.37 8.37 3feiA1 LEU 287 HA 0.17 -0.01 0.37 -0.75 4.35 4.13 3feiA1 LEU 287 HB2 -0.02 0.06 0.20 -0.04 1.64 1.84 3feiA1 LEU 287 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3feiA1 LEU 287 HG 0.24 0.03 -0.03 -0.04 1.64 1.84 3feiA1 LEU 287 HD13 -0.13 -0.04 -0.14 -0.04 0.93 0.58 3feiA1 LEU 287 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.87 3feiA1 THR 288 H -0.05 0.64 -0.16 -0.55 8.28 8.16 3feiA1 THR 288 HA -0.05 0.00 0.48 -0.75 4.39 4.06 3feiA1 THR 288 HB -0.04 0.17 0.18 -0.04 4.32 4.58 3feiA1 THR 288 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 3feiA1 GLU 289 H -0.08 0.41 -0.12 -0.55 8.60 8.27 3feiA1 GLU 289 HA -0.06 -0.01 0.49 -0.75 4.29 3.96 3feiA1 GLU 289 HB2 -0.14 0.16 0.20 -0.04 2.09 2.27 3feiA1 GLU 289 HB3 -0.09 -0.03 -0.00 -0.04 1.99 1.83 3feiA1 GLU 289 HG2 -0.07 0.14 0.11 -0.04 2.34 2.48 3feiA1 GLU 289 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.25 3feiA1 PHE 290 H -0.08 0.66 0.00 -0.55 8.34 8.37 3feiA1 PHE 290 HA -0.15 0.02 0.40 -0.75 4.62 4.13 3feiA1 PHE 290 HB2 -0.45 0.04 0.02 -0.04 3.15 2.72 3feiA1 PHE 290 HB3 -0.14 0.05 0.11 -0.04 3.06 3.04 3feiA1 PHE 290 HD2 0.06 0.04 -0.28 -0.04 7.28 7.06 3feiA1 PHE 290 HE2 0.14 0.08 -0.13 -0.04 7.38 7.43 3feiA1 PHE 290 HZ 0.12 0.10 0.03 -0.04 7.32 7.52 3feiA1 ALA 291 H -0.12 0.64 -0.28 -0.55 8.40 8.09 3feiA1 ALA 291 HA -0.72 -0.02 0.36 -0.75 4.34 3.21 3feiA1 ALA 291 HB3 -1.00 0.01 0.07 -0.04 1.41 0.44 3feiA1 LYS 292 H -0.19 0.53 -0.13 -0.55 8.42 8.08 3feiA1 LYS 292 HA 0.16 -0.07 0.31 -0.75 4.32 3.96 3feiA1 LYS 292 HB2 -0.04 0.15 0.16 -0.04 1.87 2.10 3feiA1 LYS 292 HB3 0.02 -0.09 0.05 -0.04 1.79 1.72 3feiA1 LYS 292 HG2 0.16 -0.08 0.02 -0.04 1.46 1.53 3feiA1 LYS 292 HG3 0.03 0.25 0.07 -0.04 1.46 1.78 3feiA1 LYS 292 HD2 0.03 -0.05 0.01 -0.04 1.69 1.65 3feiA1 LYS 292 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 3feiA1 LYS 292 HE2 -0.01 0.09 -0.10 -0.04 2.99 2.92 3feiA1 LYS 292 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3feiA1 ALA 293 H -0.19 0.42 -0.49 -0.55 8.40 7.59 3feiA1 ALA 293 HA -0.06 0.01 0.54 -0.75 4.34 4.08 3feiA1 ALA 293 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 3feiA1 ILE 294 H -0.30 0.53 -0.25 -0.55 8.25 7.68 3feiA1 ILE 294 HA -0.17 0.06 0.61 -0.75 4.18 3.92 3feiA1 ILE 294 HB -0.23 0.09 0.18 -0.04 1.89 1.90 3feiA1 ILE 294 HG12 -0.42 -0.08 0.02 -0.04 1.49 0.97 3feiA1 ILE 294 HG13 -0.82 0.20 0.02 -0.04 1.21 0.56 3feiA1 ILE 294 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 3feiA1 ILE 294 HD13 -0.44 -0.02 0.01 -0.04 0.88 0.39 3feiA1 PRO 295 HA 0.02 -0.02 0.34 -0.51 4.44 4.28 3feiA1 PRO 295 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 3feiA1 PRO 295 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 3feiA1 PRO 295 HG2 0.01 -0.06 0.10 -0.04 2.03 2.03 3feiA1 PRO 295 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 3feiA1 PRO 295 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 3feiA1 PRO 295 HD3 -0.05 0.36 0.33 -0.04 3.65 4.25 3feiA1 GLY 296 H 0.06 0.12 0.17 -0.55 8.43 8.22 3feiA1 GLY 296 HA2 0.10 -0.02 0.35 -0.51 4.01 3.92 3feiA1 GLY 296 HA3 0.09 0.19 0.66 -0.51 4.01 4.44 3feiA1 PHE 297 H 0.17 0.70 -0.14 -0.55 8.34 8.51 3feiA1 PHE 297 HA -0.00 0.01 0.33 -0.75 4.62 4.20 3feiA1 PHE 297 HB2 -0.06 -0.02 0.02 -0.04 3.15 3.05 3feiA1 PHE 297 HB3 -0.06 0.26 0.12 -0.04 3.06 3.33 3feiA1 PHE 297 HD2 -0.04 -0.00 -0.28 -0.04 7.28 6.92 3feiA1 PHE 297 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 3feiA1 PHE 297 HZ -0.01 0.08 0.02 -0.04 7.32 7.38 3feiA1 ALA 298 H 0.16 0.23 0.02 -0.55 8.40 8.26 3feiA1 ALA 298 HA 0.04 0.11 0.54 -0.75 4.34 4.28 3feiA1 ALA 298 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3feiA1 ASN 299 H 0.02 0.07 -0.67 -0.55 8.53 7.41 3feiA1 ASN 299 HA -0.02 0.09 0.53 -0.75 4.76 4.61 3feiA1 ASN 299 HB2 0.07 0.25 0.03 -0.04 2.88 3.18 3feiA1 ASN 299 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 3feiA1 ASN 299 HD21 0.02 -0.00 0.00 -0.04 7.03 7.00 3feiA1 ASN 299 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 3feiA1 LEU 300 H -0.12 0.34 -0.38 -0.55 8.37 7.67 3feiA1 LEU 300 HA -0.03 -0.01 0.51 -0.75 4.35 4.06 3feiA1 LEU 300 HB2 -0.33 0.13 -0.03 -0.04 1.64 1.37 3feiA1 LEU 300 HB3 -0.13 -0.18 0.05 -0.04 1.64 1.34 3feiA1 LEU 300 HG -0.11 0.17 0.10 -0.04 1.64 1.75 3feiA1 LEU 300 HD13 -0.47 0.01 -0.05 -0.04 0.93 0.38 3feiA1 LEU 300 HD23 0.10 -0.04 -0.05 -0.04 0.89 0.86 3feiA1 ASP 301 H -0.05 0.04 0.18 -0.55 8.40 8.01 3feiA1 ASP 301 HA -0.04 0.16 0.52 -0.75 4.63 4.52 3feiA1 ASP 301 HB2 -0.03 0.11 0.18 -0.04 2.71 2.93 3feiA1 ASP 301 HB3 -0.03 -0.11 0.19 -0.04 2.70 2.70 3feiA1 LEU 302 H -0.03 0.20 0.21 -0.55 8.37 8.20 3feiA1 LEU 302 HA -0.05 0.17 0.33 -0.75 4.35 4.04 3feiA1 LEU 302 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 3feiA1 LEU 302 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.63 3feiA1 LEU 302 HG -0.01 0.03 0.11 -0.04 1.64 1.73 3feiA1 LEU 302 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 3feiA1 LEU 302 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.82 3feiA1 ASN 303 H -0.02 0.03 -0.29 -0.55 8.53 7.70 3feiA1 ASN 303 HA 0.00 0.16 0.60 -0.75 4.76 4.76 3feiA1 ASN 303 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 3feiA1 ASN 303 HB3 0.01 0.10 0.06 -0.04 2.79 2.91 3feiA1 ASN 303 HD21 0.00 0.02 0.00 -0.04 7.03 7.02 3feiA1 ASN 303 HD22 0.01 0.06 0.03 -0.04 7.74 7.79 3feiA1 ASP 304 H -0.04 0.23 -0.17 -0.55 8.40 7.87 3feiA1 ASP 304 HA -0.01 0.13 0.67 -0.75 4.63 4.66 3feiA1 ASP 304 HB2 -0.07 0.09 0.17 -0.04 2.71 2.86 3feiA1 ASP 304 HB3 -0.08 0.08 -0.02 -0.04 2.70 2.64 3feiA1 GLN 305 H -0.11 0.41 -0.16 -0.55 8.47 8.06 3feiA1 GLN 305 HA -0.24 0.08 0.46 -0.75 4.36 3.91 3feiA1 GLN 305 HB2 -0.05 0.09 0.04 -0.04 2.15 2.18 3feiA1 GLN 305 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 3feiA1 GLN 305 HG2 -0.90 0.08 -0.04 -0.04 2.40 1.49 3feiA1 GLN 305 HG3 -0.27 0.05 -0.25 -0.04 2.39 1.88 3feiA1 GLN 305 HE21 -0.06 0.00 0.01 -0.04 6.97 6.89 3feiA1 GLN 305 HE22 -0.15 0.44 -0.17 -0.04 7.69 7.77 3feiA1 VAL 306 H 0.00 0.21 -0.38 -0.55 8.24 7.51 3feiA1 VAL 306 HA 0.04 0.06 0.45 -0.75 4.13 3.92 3feiA1 VAL 306 HB 0.02 0.05 0.18 -0.04 2.12 2.33 3feiA1 VAL 306 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 3feiA1 VAL 306 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 3feiA1 THR 307 H 0.04 0.41 -0.10 -0.55 8.28 8.09 3feiA1 THR 307 HA 0.15 0.07 0.41 -0.75 4.39 4.27 3feiA1 THR 307 HB 0.06 -0.02 0.14 -0.04 4.32 4.46 3feiA1 THR 307 HG23 0.14 0.00 -0.22 -0.04 1.22 1.10 3feiA1 LEU 308 H 0.09 0.44 -0.29 -0.55 8.37 8.06 3feiA1 LEU 308 HA 0.13 0.07 0.43 -0.75 4.35 4.23 3feiA1 LEU 308 HB2 0.23 0.02 0.13 -0.04 1.64 1.97 3feiA1 LEU 308 HB3 0.22 0.10 0.03 -0.04 1.64 1.96 3feiA1 LEU 308 HG 0.04 0.14 0.08 -0.04 1.64 1.86 3feiA1 LEU 308 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.85 3feiA1 LEU 308 HD23 0.06 0.01 0.10 -0.04 0.89 1.02 3feiA1 LEU 309 H 0.13 0.46 -0.12 -0.55 8.37 8.29 3feiA1 LEU 309 HA 0.02 0.00 0.42 -0.75 4.35 4.04 3feiA1 LEU 309 HB2 0.06 0.13 0.17 -0.04 1.64 1.96 3feiA1 LEU 309 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.50 3feiA1 LEU 309 HG 0.17 0.01 0.02 -0.04 1.64 1.80 3feiA1 LEU 309 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 3feiA1 LEU 309 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 3feiA1 LYS 310 H 0.01 0.65 -0.13 -0.55 8.42 8.39 3feiA1 LYS 310 HA -0.15 -0.07 0.41 -0.75 4.32 3.76 3feiA1 LYS 310 HB2 -0.08 -0.01 0.07 -0.04 1.87 1.80 3feiA1 LYS 310 HB3 -0.12 0.11 0.15 -0.04 1.79 1.89 3feiA1 LYS 310 HG2 -0.52 0.06 -0.08 -0.04 1.46 0.88 3feiA1 LYS 310 HG3 -0.20 -0.09 0.04 -0.04 1.46 1.17 3feiA1 LYS 310 HD2 -0.11 -0.12 -0.06 -0.04 1.69 1.36 3feiA1 LYS 310 HD3 -0.26 -0.03 -0.03 -0.04 1.68 1.32 3feiA1 LYS 310 HE2 -0.11 -0.12 -0.03 -0.04 2.99 2.69 3feiA1 LYS 310 HE3 -0.65 -0.01 -0.05 -0.04 2.99 2.24 3feiA1 TYR 311 H 0.11 0.46 -0.21 -0.55 8.29 8.11 3feiA1 TYR 311 HA -0.01 0.14 0.73 -0.75 4.56 4.67 3feiA1 TYR 311 HB2 -0.01 0.12 0.13 -0.04 3.06 3.26 3feiA1 TYR 311 HB3 -0.02 -0.08 0.09 -0.04 2.98 2.93 3feiA1 TYR 311 HD2 -0.02 0.10 0.08 -0.04 7.15 7.27 3feiA1 TYR 311 HE2 -0.03 0.03 0.02 -0.04 6.85 6.83 3feiA1 GLY 312 H 0.05 0.45 -0.06 -0.55 8.43 8.32 3feiA1 GLY 312 HA2 0.01 0.11 0.68 -0.51 4.01 4.30 3feiA1 GLY 312 HA3 0.01 0.13 0.27 -0.51 4.01 3.91 3feiA1 VAL 313 H -0.09 0.43 -0.16 -0.55 8.24 7.87 3feiA1 VAL 313 HA -0.15 0.01 0.11 -0.75 4.13 3.34 3feiA1 VAL 313 HB -0.16 0.87 0.27 -0.04 2.12 3.05 3feiA1 VAL 313 HG13 -0.50 -0.03 -0.05 -0.04 0.97 0.35 3feiA1 VAL 313 HG23 -0.18 -0.04 0.01 -0.04 0.95 0.70 3feiA1 TYR 314 H -0.12 0.26 -0.11 -0.55 8.29 7.78 3feiA1 TYR 314 HA -0.48 0.03 0.47 -0.75 4.56 3.83 3feiA1 TYR 314 HB2 -0.15 0.12 0.03 -0.04 3.06 3.02 3feiA1 TYR 314 HB3 -0.16 0.00 -0.05 -0.04 2.98 2.73 3feiA1 TYR 314 HD2 -0.55 0.05 -0.00 -0.04 7.15 6.60 3feiA1 TYR 314 HE2 -0.56 0.01 -0.04 -0.04 6.85 6.22 3feiA1 GLU 315 H -0.04 0.22 -0.34 -0.55 8.60 7.90 3feiA1 GLU 315 HA -0.04 0.03 0.48 -0.75 4.29 4.00 3feiA1 GLU 315 HB2 -0.06 0.22 0.07 -0.04 2.09 2.28 3feiA1 GLU 315 HB3 -0.09 -0.03 -0.05 -0.04 1.99 1.77 3feiA1 GLU 315 HG2 -0.02 -0.10 -0.24 -0.04 2.34 1.94 3feiA1 GLU 315 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.23 3feiA1 ALA 316 H -0.15 0.59 -0.16 -0.55 8.40 8.14 3feiA1 ALA 316 HA -0.16 0.01 0.44 -0.75 4.34 3.88 3feiA1 ALA 316 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 3feiA1 ILE 317 H -0.33 0.51 -0.10 -0.55 8.25 7.79 3feiA1 ILE 317 HA -0.28 0.01 0.33 -0.75 4.18 3.48 3feiA1 ILE 317 HB -0.68 0.06 0.18 -0.04 1.89 1.42 3feiA1 ILE 317 HG12 -0.29 -0.07 -0.02 -0.04 1.49 1.07 3feiA1 ILE 317 HG13 -0.38 0.27 0.01 -0.04 1.21 1.07 3feiA1 ILE 317 HG23 -0.47 -0.02 -0.15 -0.04 0.93 0.25 3feiA1 ILE 317 HD13 -0.58 -0.02 -0.06 -0.04 0.88 0.18 3feiA1 PHE 318 H -0.48 0.55 -0.16 -0.55 8.34 7.70 3feiA1 PHE 318 HA -0.15 0.00 0.39 -0.75 4.62 4.11 3feiA1 PHE 318 HB2 -0.32 0.09 0.03 -0.04 3.15 2.92 3feiA1 PHE 318 HB3 -0.29 -0.04 0.03 -0.04 3.06 2.72 3feiA1 PHE 318 HD2 -0.18 -0.00 -0.08 -0.04 7.28 6.97 3feiA1 PHE 318 HE2 -0.28 -0.03 -0.07 -0.04 7.38 6.96 3feiA1 PHE 318 HZ -1.20 -0.02 -0.05 -0.04 7.32 6.00 3feiA1 ALA 319 H -0.12 0.43 -0.30 -0.55 8.40 7.85 3feiA1 ALA 319 HA -0.23 0.05 0.58 -0.75 4.34 3.99 3feiA1 ALA 319 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3feiA1 MET 320 H -0.11 0.64 -0.09 -0.55 8.47 8.36 3feiA1 MET 320 HA 0.02 0.02 0.58 -0.75 4.52 4.38 3feiA1 MET 320 HB2 -0.22 0.13 0.09 -0.04 2.15 2.11 3feiA1 MET 320 HB3 -0.21 -0.07 -0.00 -0.04 2.03 1.71 3feiA1 MET 320 HG2 -0.10 -0.09 -0.05 -0.04 2.63 2.35 3feiA1 MET 320 HG3 -0.20 0.15 0.02 -0.04 2.56 2.48 3feiA1 MET 320 HE3 -0.44 0.03 -0.13 -0.04 2.10 1.51 3feiA1 LEU 321 H -0.05 0.55 -0.13 -0.55 8.37 8.19 3feiA1 LEU 321 HA -0.02 -0.01 0.34 -0.75 4.35 3.91 3feiA1 LEU 321 HB2 0.00 0.20 0.04 -0.04 1.64 1.84 3feiA1 LEU 321 HB3 0.07 0.06 -0.02 -0.04 1.64 1.70 3feiA1 LEU 321 HG -0.04 -0.03 -0.05 -0.04 1.64 1.49 3feiA1 LEU 321 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3feiA1 LEU 321 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 3feiA1 SER 322 H 0.06 0.33 -0.52 -0.55 8.46 7.79 3feiA1 SER 322 HA 0.08 0.00 0.37 -0.75 4.49 4.19 3feiA1 SER 322 HB2 0.24 0.18 0.04 -0.04 3.95 4.37 3feiA1 SER 322 HB3 0.26 -0.03 0.02 -0.04 3.93 4.14 3feiA1 SER 323 H 0.10 0.35 -0.46 -0.55 8.46 7.90 3feiA1 SER 323 HA 0.10 0.04 0.25 -0.75 4.49 4.13 3feiA1 SER 323 HB2 0.06 0.12 -0.10 -0.04 3.95 3.99 3feiA1 SER 323 HB3 0.09 -0.15 -0.07 -0.04 3.93 3.75 3feiA1 VAL 324 H 0.05 0.44 -0.44 -0.55 8.24 7.73 3feiA1 VAL 324 HA 0.08 0.16 0.77 -0.75 4.13 4.39 3feiA1 VAL 324 HB 0.06 -0.18 0.24 -0.04 2.12 2.21 3feiA1 VAL 324 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3feiA1 VAL 324 HG23 -0.00 0.06 -0.02 -0.04 0.95 0.95 3feiA1 MET 325 H 0.08 0.57 -0.20 -0.55 8.47 8.37 3feiA1 MET 325 HA 0.15 0.17 1.11 -0.75 4.52 5.20 3feiA1 MET 325 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 3feiA1 MET 325 HB3 0.06 0.02 -0.01 -0.04 2.03 2.06 3feiA1 MET 325 HG2 -0.28 -0.07 -0.18 -0.04 2.63 2.05 3feiA1 MET 325 HG3 -0.08 0.14 -0.20 -0.04 2.56 2.38 3feiA1 MET 325 HE3 -0.54 -0.03 -0.17 -0.04 2.10 1.32 3feiA1 ASN 326 H 0.30 0.62 0.35 -0.55 8.53 9.25 3feiA1 ASN 326 HA 0.15 0.27 0.70 -0.75 4.76 5.13 3feiA1 ASN 326 HB2 0.11 -0.12 0.22 -0.04 2.88 3.05 3feiA1 ASN 326 HB3 0.13 0.15 0.03 -0.04 2.79 3.06 3feiA1 ASN 326 HD21 0.12 0.01 -0.08 -0.04 7.03 7.04 3feiA1 ASN 326 HD22 0.10 0.10 -0.06 -0.04 7.74 7.84 3feiA1 LYS 327 H 0.10 0.20 0.15 -0.55 8.42 8.31 3feiA1 LYS 327 HA 0.08 0.14 0.40 -0.75 4.32 4.19 3feiA1 LYS 327 HB2 0.02 0.01 0.12 -0.04 1.87 1.99 3feiA1 LYS 327 HB3 0.05 0.04 0.11 -0.04 1.79 1.95 3feiA1 LYS 327 HG2 0.05 -0.01 0.06 -0.04 1.46 1.52 3feiA1 LYS 327 HG3 0.03 0.00 -0.22 -0.04 1.46 1.23 3feiA1 LYS 327 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 3feiA1 LYS 327 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 3feiA1 LYS 327 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3feiA1 LYS 327 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 3feiA1 ASP 328 H 0.15 0.03 -0.38 -0.55 8.40 7.66 3feiA1 ASP 328 HA -0.00 0.16 0.76 -0.75 4.63 4.80 3feiA1 ASP 328 HB2 0.22 0.07 -0.02 -0.04 2.71 2.95 3feiA1 ASP 328 HB3 0.16 -0.03 0.06 -0.04 2.70 2.86 3feiA1 GLY 329 H 0.22 0.29 -0.05 -0.55 8.43 8.35 3feiA1 GLY 329 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 3feiA1 GLY 329 HA3 -0.40 0.15 0.61 -0.51 4.01 3.86 3feiA1 MET 330 H -0.54 0.58 0.32 -0.55 8.47 8.29 3feiA1 MET 330 HA 0.14 0.38 1.11 -0.75 4.52 5.39 3feiA1 MET 330 HB2 -0.02 0.10 -0.03 -0.04 2.15 2.15 3feiA1 MET 330 HB3 -0.03 -0.03 -0.24 -0.04 2.03 1.69 3feiA1 MET 330 HG2 0.11 -0.08 -0.10 -0.04 2.63 2.52 3feiA1 MET 330 HG3 -0.04 -0.05 -0.19 -0.04 2.56 2.24 3feiA1 MET 330 HE3 0.02 -0.03 -0.12 -0.04 2.10 1.93 3feiA1 LEU 331 H 0.11 0.51 0.31 -0.55 8.37 8.75 3feiA1 LEU 331 HA 0.19 0.26 0.81 -0.75 4.35 4.85 3feiA1 LEU 331 HB2 0.09 -0.06 0.16 -0.04 1.64 1.78 3feiA1 LEU 331 HB3 0.10 -0.10 0.06 -0.04 1.64 1.66 3feiA1 LEU 331 HG 0.21 0.04 0.06 -0.04 1.64 1.91 3feiA1 LEU 331 HD13 0.10 -0.02 0.04 -0.04 0.93 1.01 3feiA1 LEU 331 HD23 0.26 0.04 -0.10 -0.04 0.89 1.05 3feiA1 VAL 332 H 0.08 0.75 0.17 -0.55 8.24 8.69 3feiA1 VAL 332 HA -0.05 0.15 0.64 -0.75 4.13 4.11 3feiA1 VAL 332 HB -0.02 -0.08 0.06 -0.04 2.12 2.04 3feiA1 VAL 332 HG13 0.00 0.02 -0.31 -0.04 0.97 0.64 3feiA1 VAL 332 HG23 0.06 0.01 -0.33 -0.04 0.95 0.66 3feiA1 ALA 333 H -0.16 0.18 0.08 -0.55 8.40 7.96 3feiA1 ALA 333 HA -0.43 0.06 0.34 -0.75 4.34 3.56 3feiA1 ALA 333 HB3 0.03 0.05 0.03 -0.04 1.41 1.47 3feiA1 TYR 334 H -0.42 0.05 -0.26 -0.55 8.29 7.12 3feiA1 TYR 334 HA 0.03 0.01 0.18 -0.75 4.56 4.03 3feiA1 TYR 334 HB2 0.02 0.13 -0.05 -0.04 3.06 3.13 3feiA1 TYR 334 HB3 0.02 0.05 0.10 -0.04 2.98 3.11 3feiA1 TYR 334 HD2 0.01 0.07 -0.16 -0.04 7.15 7.03 3feiA1 TYR 334 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.81 3feiA1 GLY 335 H 0.06 0.09 -0.32 -0.55 8.43 7.71 3feiA1 GLY 335 HA2 0.10 -0.01 0.31 -0.51 4.01 3.90 3feiA1 GLY 335 HA3 0.10 0.15 0.67 -0.51 4.01 4.42 3feiA1 ASN 336 H 0.12 0.45 -0.33 -0.55 8.53 8.23 3feiA1 ASN 336 HA 0.10 0.05 0.41 -0.75 4.76 4.57 3feiA1 ASN 336 HB2 0.11 0.19 0.18 -0.04 2.88 3.31 3feiA1 ASN 336 HB3 0.09 -0.10 0.10 -0.04 2.79 2.84 3feiA1 ASN 336 HD21 0.09 -0.06 0.02 -0.04 7.03 7.04 3feiA1 ASN 336 HD22 0.16 0.03 0.05 -0.04 7.74 7.94 3feiA1 GLY 337 H 0.11 0.41 -0.23 -0.55 8.43 8.17 3feiA1 GLY 337 HA2 0.24 0.22 0.91 -0.51 4.01 4.86 3feiA1 GLY 337 HA3 0.15 -0.08 0.12 -0.51 4.01 3.70 3feiA1 PHE 338 H 0.28 0.78 0.13 -0.55 8.34 8.98 3feiA1 PHE 338 HA 0.08 0.26 0.74 -0.75 4.62 4.95 3feiA1 PHE 338 HB2 0.06 0.11 -0.26 -0.04 3.15 3.02 3feiA1 PHE 338 HB3 0.04 -0.03 -0.15 -0.04 3.06 2.88 3feiA1 PHE 338 HD2 0.05 -0.03 -0.29 -0.04 7.28 6.97 3feiA1 PHE 338 HE2 0.06 -0.00 -0.33 -0.04 7.38 7.07 3feiA1 PHE 338 HZ 0.06 -0.16 -0.44 -0.04 7.32 6.74 3feiA1 ILE 339 H -0.29 0.62 0.22 -0.55 8.25 8.25 3feiA1 ILE 339 HA -0.00 0.15 1.04 -0.75 4.18 4.62 3feiA1 ILE 339 HB 0.07 -0.02 -0.04 -0.04 1.89 1.86 3feiA1 ILE 339 HG12 0.18 0.06 -0.13 -0.04 1.49 1.56 3feiA1 ILE 339 HG13 0.28 0.05 0.11 -0.04 1.21 1.61 3feiA1 ILE 339 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 3feiA1 ILE 339 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 3feiA1 THR 340 H 0.07 0.40 0.30 -0.55 8.28 8.50 3feiA1 THR 340 HA -0.17 0.25 0.58 -0.75 4.39 4.29 3feiA1 THR 340 HB 0.08 0.03 0.21 -0.04 4.32 4.60 3feiA1 THR 340 HG23 0.18 0.06 -0.03 -0.04 1.22 1.39 3feiA1 ARG 341 H -0.11 0.82 0.23 -0.55 8.46 8.84 3feiA1 ARG 341 HA -0.29 0.06 0.39 -0.75 4.34 3.75 3feiA1 ARG 341 HB2 -0.69 0.01 -0.31 -0.04 1.90 0.87 3feiA1 ARG 341 HB3 -0.27 0.03 0.04 -0.04 1.80 1.55 3feiA1 ARG 341 HG2 -0.36 -0.03 -0.13 -0.04 1.67 1.10 3feiA1 ARG 341 HG3 -1.12 -0.06 -0.03 -0.04 1.67 0.41 3feiA1 ARG 341 HD2 -1.10 0.02 -0.13 -0.04 3.22 1.96 3feiA1 ARG 341 HD3 -0.35 0.22 0.02 -0.04 3.22 3.06 3feiA1 GLU 342 H -0.02 0.13 -0.07 -0.55 8.60 8.10 3feiA1 GLU 342 HA -0.02 0.12 0.36 -0.75 4.29 3.99 3feiA1 GLU 342 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 3feiA1 GLU 342 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 3feiA1 GLU 342 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3feiA1 GLU 342 HG3 0.05 0.02 -0.11 -0.04 2.34 2.26 3feiA1 PHE 343 H 0.19 0.05 -0.19 -0.55 8.34 7.84 3feiA1 PHE 343 HA 0.02 0.10 0.36 -0.75 4.62 4.35 3feiA1 PHE 343 HB2 0.04 0.02 0.10 -0.04 3.15 3.28 3feiA1 PHE 343 HB3 0.02 0.08 0.08 -0.04 3.06 3.20 3feiA1 PHE 343 HD2 0.01 0.09 -0.16 -0.04 7.28 7.19 3feiA1 PHE 343 HE2 0.00 -0.02 -0.18 -0.04 7.38 7.14 3feiA1 PHE 343 HZ -0.01 -0.04 -0.26 -0.04 7.32 6.97 3feiA1 LEU 344 H 0.04 0.37 -0.35 -0.55 8.37 7.88 3feiA1 LEU 344 HA -0.23 0.00 0.38 -0.75 4.35 3.75 3feiA1 LEU 344 HB2 0.06 0.15 0.10 -0.04 1.64 1.90 3feiA1 LEU 344 HB3 0.06 -0.08 -0.05 -0.04 1.64 1.53 3feiA1 LEU 344 HG 0.07 -0.02 -0.08 -0.04 1.64 1.58 3feiA1 LEU 344 HD13 0.20 0.01 -0.15 -0.04 0.93 0.95 3feiA1 LEU 344 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.79 3feiA1 LYS 345 H -0.03 0.53 -0.05 -0.55 8.42 8.31 3feiA1 LYS 345 HA -0.01 0.09 0.54 -0.75 4.32 4.18 3feiA1 LYS 345 HB2 -0.03 0.07 0.16 -0.04 1.87 2.04 3feiA1 LYS 345 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 3feiA1 LYS 345 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.49 3feiA1 LYS 345 HG3 -0.06 0.07 0.03 -0.04 1.46 1.46 3feiA1 LYS 345 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.61 3feiA1 LYS 345 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 3feiA1 LYS 345 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3feiA1 LYS 345 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 3feiA1 SER 346 H -0.09 0.27 -0.80 -0.55 8.46 7.30 3feiA1 SER 346 HA -0.02 0.14 0.67 -0.75 4.49 4.53 3feiA1 SER 346 HB2 0.02 -0.09 0.12 -0.04 3.95 3.96 3feiA1 SER 346 HB3 0.02 0.12 0.03 -0.04 3.93 4.06 3feiA1 LEU 347 H -0.08 0.29 -0.31 -0.55 8.37 7.72 3feiA1 LEU 347 HA -0.11 0.07 0.75 -0.75 4.35 4.30 3feiA1 LEU 347 HB2 -0.02 0.03 -0.11 -0.04 1.64 1.50 3feiA1 LEU 347 HB3 -0.07 -0.15 0.09 -0.04 1.64 1.47 3feiA1 LEU 347 HG -0.33 0.21 0.03 -0.04 1.64 1.50 3feiA1 LEU 347 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3feiA1 LEU 347 HD23 -0.42 -0.03 -0.07 -0.04 0.89 0.32 3feiA1 ARG 348 H -0.03 0.02 0.13 -0.55 8.46 8.03 3feiA1 ARG 348 HA 0.02 0.15 0.56 -0.75 4.34 4.31 3feiA1 ARG 348 HB2 0.03 0.09 0.11 -0.04 1.90 2.09 3feiA1 ARG 348 HB3 0.00 0.00 0.12 -0.04 1.80 1.88 3feiA1 ARG 348 HG2 -0.04 -0.13 0.11 -0.04 1.67 1.57 3feiA1 ARG 348 HG3 0.12 0.01 -0.08 -0.04 1.67 1.67 3feiA1 ARG 348 HD2 0.04 0.13 0.01 -0.04 3.22 3.36 3feiA1 ARG 348 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.21 3feiA1 LYS 349 H 0.03 0.16 0.16 -0.55 8.42 8.22 3feiA1 LYS 349 HA 0.02 -0.07 0.45 -0.75 4.32 3.96 3feiA1 LYS 349 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 3feiA1 LYS 349 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 3feiA1 LYS 349 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 3feiA1 LYS 349 HG3 0.01 0.03 0.07 -0.04 1.46 1.52 3feiA1 LYS 349 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 3feiA1 LYS 349 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 3feiA1 LYS 349 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 3feiA1 LYS 349 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3feiA1 PRO 350 HA -0.05 0.03 0.34 -0.51 4.44 4.26 3feiA1 PRO 350 HB2 -0.18 0.04 0.07 -0.04 2.28 2.18 3feiA1 PRO 350 HB3 -0.11 0.05 0.05 -0.04 2.02 1.98 3feiA1 PRO 350 HG2 -0.46 0.04 -0.06 -0.04 2.03 1.51 3feiA1 PRO 350 HG3 -0.20 0.09 -0.02 -0.04 2.03 1.85 3feiA1 PRO 350 HD2 -0.36 0.02 0.12 -0.04 3.68 3.42 3feiA1 PRO 350 HD3 -0.08 0.20 0.40 -0.04 3.65 4.14 3feiA1 PHE 351 H 0.20 0.44 0.03 -0.55 8.34 8.46 3feiA1 PHE 351 HA -0.00 0.08 0.36 -0.75 4.62 4.31 3feiA1 PHE 351 HB2 -0.04 0.13 0.06 -0.04 3.15 3.26 3feiA1 PHE 351 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.03 3feiA1 PHE 351 HD2 0.01 0.10 -0.06 -0.04 7.28 7.29 3feiA1 PHE 351 HE2 -0.20 0.05 -0.08 -0.04 7.38 7.11 3feiA1 PHE 351 HZ -0.25 0.04 -0.11 -0.04 7.32 6.95 3feiA1 CYS 352 H 0.09 0.20 -0.45 -0.55 8.50 7.78 3feiA1 CYS 352 HA 0.03 0.26 0.49 -0.75 4.58 4.60 3feiA1 CYS 352 HB2 0.00 0.12 0.07 -0.04 2.97 3.12 3feiA1 CYS 352 HB3 0.01 0.09 -0.11 -0.04 2.97 2.91 3feiA1 ASP 353 H 0.00 0.39 -0.61 -0.55 8.40 7.64 3feiA1 ASP 353 HA 0.01 0.12 0.63 -0.75 4.63 4.63 3feiA1 ASP 353 HB2 -0.05 0.20 0.06 -0.04 2.71 2.88 3feiA1 ASP 353 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 3feiA1 ILE 354 H 0.04 0.35 -0.26 -0.55 8.25 7.83 3feiA1 ILE 354 HA 0.02 0.11 0.36 -0.75 4.18 3.92 3feiA1 ILE 354 HB 0.11 0.02 0.11 -0.04 1.89 2.09 3feiA1 ILE 354 HG12 0.00 0.01 -0.05 -0.04 1.49 1.41 3feiA1 ILE 354 HG13 0.03 0.00 0.10 -0.04 1.21 1.30 3feiA1 ILE 354 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.91 3feiA1 ILE 354 HD13 0.23 -0.01 0.02 -0.04 0.88 1.07 3feiA1 MET 355 H 0.08 0.14 -0.10 -0.55 8.47 8.05 3feiA1 MET 355 HA -0.00 0.17 0.56 -0.75 4.52 4.50 3feiA1 MET 355 HB2 0.18 0.02 -0.00 -0.04 2.15 2.31 3feiA1 MET 355 HB3 0.28 0.00 -0.08 -0.04 2.03 2.19 3feiA1 MET 355 HG2 0.09 -0.02 -0.09 -0.04 2.63 2.57 3feiA1 MET 355 HG3 0.12 0.02 -0.08 -0.04 2.56 2.57 3feiA1 MET 355 HE3 0.07 -0.00 -0.11 -0.04 2.10 2.01 3feiA1 GLU 356 H 0.10 0.17 -0.21 -0.55 8.60 8.11 3feiA1 GLU 356 HA 0.30 0.01 0.20 -0.75 4.29 4.04 3feiA1 GLU 356 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 3feiA1 GLU 356 HB3 0.05 0.10 0.06 -0.04 1.99 2.16 3feiA1 GLU 356 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 3feiA1 GLU 356 HG3 0.05 -0.01 -0.19 -0.04 2.34 2.15 3feiA1 PRO 357 HA 0.04 0.04 0.51 -0.51 4.44 4.52 3feiA1 PRO 357 HB2 -0.08 0.08 -0.07 -0.04 2.28 2.17 3feiA1 PRO 357 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 3feiA1 PRO 357 HG2 -0.02 0.15 0.02 -0.04 2.03 2.14 3feiA1 PRO 357 HG3 0.00 -0.01 0.03 -0.04 2.03 2.00 3feiA1 PRO 357 HD2 0.00 0.21 -0.42 -0.04 3.68 3.43 3feiA1 PRO 357 HD3 0.03 0.04 -0.04 -0.04 3.65 3.64 3feiA1 LYS 358 H -0.06 0.34 -0.41 -0.55 8.42 7.74 3feiA1 LYS 358 HA -0.12 0.06 0.49 -0.75 4.32 3.99 3feiA1 LYS 358 HB2 -0.22 0.15 0.13 -0.04 1.87 1.89 3feiA1 LYS 358 HB3 -0.22 -0.02 -0.05 -0.04 1.79 1.46 3feiA1 LYS 358 HG2 -0.50 -0.02 -0.01 -0.04 1.46 0.90 3feiA1 LYS 358 HG3 -0.78 -0.03 -0.01 -0.04 1.46 0.60 3feiA1 LYS 358 HD2 -0.38 -0.10 -0.16 -0.04 1.69 1.01 3feiA1 LYS 358 HD3 -0.20 0.12 0.04 -0.04 1.68 1.60 3feiA1 LYS 358 HE2 -0.42 -0.04 0.01 -0.04 2.99 2.50 3feiA1 LYS 358 HE3 -1.17 -0.06 -0.04 -0.04 2.99 1.69 3feiA1 PHE 359 H 0.05 0.48 -0.04 -0.55 8.34 8.29 3feiA1 PHE 359 HA 0.05 0.05 0.44 -0.75 4.62 4.41 3feiA1 PHE 359 HB2 0.02 0.12 0.12 -0.04 3.15 3.37 3feiA1 PHE 359 HB3 0.03 -0.01 -0.07 -0.04 3.06 2.97 3feiA1 PHE 359 HD2 0.02 0.04 -0.19 -0.04 7.28 7.12 3feiA1 PHE 359 HE2 0.00 0.04 -0.13 -0.04 7.38 7.26 3feiA1 PHE 359 HZ -0.06 -0.04 -0.19 -0.04 7.32 7.00 3feiA1 ASP 360 H 0.17 0.53 -0.19 -0.55 8.40 8.36 3feiA1 ASP 360 HA 0.10 -0.01 0.33 -0.75 4.63 4.30 3feiA1 ASP 360 HB2 0.08 -0.01 0.08 -0.04 2.71 2.82 3feiA1 ASP 360 HB3 0.08 0.12 0.19 -0.04 2.70 3.06 3feiA1 PHE 361 H 0.18 0.54 -0.16 -0.55 8.34 8.36 3feiA1 PHE 361 HA 0.02 -0.00 0.44 -0.75 4.62 4.32 3feiA1 PHE 361 HB2 -0.04 -0.00 0.09 -0.04 3.15 3.16 3feiA1 PHE 361 HB3 -0.06 0.10 0.15 -0.04 3.06 3.21 3feiA1 PHE 361 HD2 -0.04 0.04 -0.15 -0.04 7.28 7.09 3feiA1 PHE 361 HE2 -0.30 0.01 -0.05 -0.04 7.38 7.00 3feiA1 PHE 361 HZ -0.33 -0.01 -0.06 -0.04 7.32 6.88 3feiA1 ALA 362 H 0.17 0.67 -0.16 -0.55 8.40 8.53 3feiA1 ALA 362 HA 0.10 -0.04 0.40 -0.75 4.34 4.04 3feiA1 ALA 362 HB3 0.09 0.04 0.11 -0.04 1.41 1.60 3feiA1 MET 363 H 0.08 0.71 -0.11 -0.55 8.47 8.60 3feiA1 MET 363 HA 0.05 0.01 0.32 -0.75 4.52 4.15 3feiA1 MET 363 HB2 0.04 0.12 0.10 -0.04 2.15 2.36 3feiA1 MET 363 HB3 0.03 -0.06 -0.02 -0.04 2.03 1.94 3feiA1 MET 363 HG2 0.13 0.20 -0.05 -0.04 2.63 2.88 3feiA1 MET 363 HG3 0.07 -0.07 -0.03 -0.04 2.56 2.48 3feiA1 MET 363 HE3 0.24 -0.00 -0.30 -0.04 2.10 1.99 3feiA1 LYS 364 H -0.06 0.37 -0.23 -0.55 8.42 7.94 3feiA1 LYS 364 HA -0.06 0.03 0.43 -0.75 4.32 3.96 3feiA1 LYS 364 HB2 -0.17 0.14 0.11 -0.04 1.87 1.90 3feiA1 LYS 364 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.61 3feiA1 LYS 364 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 3feiA1 LYS 364 HG3 -0.03 0.05 0.05 -0.04 1.46 1.50 3feiA1 LYS 364 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.66 3feiA1 LYS 364 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 3feiA1 LYS 364 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 3feiA1 LYS 364 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3feiA1 PHE 365 H -0.18 0.51 -0.08 -0.55 8.34 8.04 3feiA1 PHE 365 HA -0.28 0.01 0.53 -0.75 4.62 4.13 3feiA1 PHE 365 HB2 -0.96 0.07 0.09 -0.04 3.15 2.31 3feiA1 PHE 365 HB3 -0.24 0.06 0.14 -0.04 3.06 2.98 3feiA1 PHE 365 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.07 3feiA1 PHE 365 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.07 3feiA1 PHE 365 HZ -0.24 -0.06 -0.07 -0.04 7.32 6.91 3feiA1 ASN 366 H 0.04 0.96 0.08 -0.55 8.53 9.06 3feiA1 ASN 366 HA -0.06 -0.02 0.47 -0.75 4.76 4.40 3feiA1 ASN 366 HB2 0.03 0.10 0.07 -0.04 2.88 3.05 3feiA1 ASN 366 HB3 0.02 -0.07 0.02 -0.04 2.79 2.72 3feiA1 ASN 366 HD21 0.10 0.46 0.10 -0.04 7.03 7.65 3feiA1 ASN 366 HD22 0.09 -0.05 0.02 -0.04 7.74 7.76 3feiA1 ALA 367 H -0.07 0.33 -0.47 -0.55 8.40 7.64 3feiA1 ALA 367 HA -0.05 0.03 0.52 -0.75 4.34 4.09 3feiA1 ALA 367 HB3 -0.05 0.05 0.11 -0.04 1.41 1.47 3feiA1 LEU 368 H -0.23 0.42 -0.49 -0.55 8.37 7.52 3feiA1 LEU 368 HA -0.17 0.05 0.54 -0.75 4.35 4.02 3feiA1 LEU 368 HB2 -0.51 0.16 0.10 -0.04 1.64 1.34 3feiA1 LEU 368 HB3 -0.34 -0.11 0.10 -0.04 1.64 1.25 3feiA1 LEU 368 HG -0.25 0.21 0.10 -0.04 1.64 1.67 3feiA1 LEU 368 HD13 -0.44 -0.02 -0.01 -0.04 0.93 0.43 3feiA1 LEU 368 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.65 3feiA1 GLU 369 H -0.15 0.38 -0.49 -0.55 8.60 7.80 3feiA1 GLU 369 HA -0.07 0.12 0.28 -0.75 4.29 3.86 3feiA1 GLU 369 HB2 -0.04 0.05 -0.26 -0.04 2.09 1.79 3feiA1 GLU 369 HB3 0.00 -0.07 0.14 -0.04 1.99 2.02 3feiA1 GLU 369 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 3feiA1 GLU 369 HG3 -0.05 0.15 -0.13 -0.04 2.34 2.26 3feiA1 LEU 370 H -0.25 0.08 -0.27 -0.55 8.37 7.38 3feiA1 LEU 370 HA -0.11 0.05 0.49 -0.75 4.35 4.03 3feiA1 LEU 370 HB2 -0.23 0.01 -0.03 -0.04 1.64 1.35 3feiA1 LEU 370 HB3 -0.14 -0.08 0.04 -0.04 1.64 1.42 3feiA1 LEU 370 HG -0.55 0.06 -0.09 -0.04 1.64 1.02 3feiA1 LEU 370 HD13 -0.49 -0.02 -0.09 -0.04 0.93 0.30 3feiA1 LEU 370 HD23 -0.38 0.02 -0.05 -0.04 0.89 0.43 3feiA1 ASP 371 H 0.09 0.05 0.19 -0.55 8.40 8.18 3feiA1 ASP 371 HA 0.03 0.29 0.85 -0.75 4.63 5.04 3feiA1 ASP 371 HB2 0.03 -0.10 0.21 -0.04 2.71 2.80 3feiA1 ASP 371 HB3 0.03 0.21 0.07 -0.04 2.70 2.97 3feiA1 ASP 372 H 0.04 0.20 0.17 -0.55 8.40 8.26 3feiA1 ASP 372 HA -0.10 0.12 0.38 -0.75 4.63 4.27 3feiA1 ASP 372 HB2 0.23 0.04 0.14 -0.04 2.71 3.08 3feiA1 ASP 372 HB3 0.15 0.11 0.07 -0.04 2.70 2.99 3feiA1 SER 373 H -0.26 0.10 -0.18 -0.55 8.46 7.57 3feiA1 SER 373 HA -1.14 0.10 0.38 -0.75 4.49 3.07 3feiA1 SER 373 HB2 -0.71 0.05 0.05 -0.04 3.95 3.30 3feiA1 SER 373 HB3 -1.02 0.02 0.08 -0.04 3.93 2.98 3feiA1 ASP 374 H -0.08 0.10 -0.23 -0.55 8.40 7.65 3feiA1 ASP 374 HA -0.00 0.07 0.37 -0.75 4.63 4.32 3feiA1 ASP 374 HB2 -0.03 0.09 0.07 -0.04 2.71 2.81 3feiA1 ASP 374 HB3 0.01 0.04 0.03 -0.04 2.70 2.75 3feiA1 ILE 375 H -0.10 0.38 -0.17 -0.55 8.25 7.81 3feiA1 ILE 375 HA 0.17 0.03 0.34 -0.75 4.18 3.96 3feiA1 ILE 375 HB -0.16 -0.00 0.09 -0.04 1.89 1.78 3feiA1 ILE 375 HG12 0.19 0.03 -0.09 -0.04 1.49 1.57 3feiA1 ILE 375 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.13 3feiA1 ILE 375 HG23 0.17 0.01 -0.13 -0.04 0.93 0.93 3feiA1 ILE 375 HD13 0.10 -0.02 -0.24 -0.04 0.88 0.68 3feiA1 SER 376 H -0.41 0.65 -0.10 -0.55 8.46 8.05 3feiA1 SER 376 HA -0.07 0.04 0.36 -0.75 4.49 4.07 3feiA1 SER 376 HB2 0.26 0.05 -0.21 -0.04 3.95 4.01 3feiA1 SER 376 HB3 -0.31 -0.01 0.10 -0.04 3.93 3.67 3feiA1 LEU 377 H -0.04 0.36 -0.29 -0.55 8.37 7.86 3feiA1 LEU 377 HA 0.11 0.02 0.35 -0.75 4.35 4.08 3feiA1 LEU 377 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 3feiA1 LEU 377 HB3 0.06 -0.02 0.00 -0.04 1.64 1.64 3feiA1 LEU 377 HG -0.13 0.09 0.07 -0.04 1.64 1.62 3feiA1 LEU 377 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 3feiA1 LEU 377 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3feiA1 PHE 378 H 0.22 0.57 -0.01 -0.55 8.34 8.57 3feiA1 PHE 378 HA 0.08 -0.01 0.41 -0.75 4.62 4.35 3feiA1 PHE 378 HB2 0.08 0.02 0.05 -0.04 3.15 3.26 3feiA1 PHE 378 HB3 0.09 0.06 0.11 -0.04 3.06 3.27 3feiA1 PHE 378 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.29 3feiA1 PHE 378 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 3feiA1 PHE 378 HZ 0.14 -0.00 -0.21 -0.04 7.32 7.21 3feiA1 VAL 379 H 0.12 0.77 -0.16 -0.55 8.24 8.42 3feiA1 VAL 379 HA -0.17 0.00 0.40 -0.75 4.13 3.61 3feiA1 VAL 379 HB -0.05 0.11 0.10 -0.04 2.12 2.23 3feiA1 VAL 379 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 3feiA1 VAL 379 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.86 3feiA1 ALA 380 H 0.27 0.60 -0.08 -0.55 8.40 8.65 3feiA1 ALA 380 HA 0.23 0.00 0.44 -0.75 4.34 4.26 3feiA1 ALA 380 HB3 0.15 0.02 0.09 -0.04 1.41 1.62 3feiA1 ALA 381 H 0.04 0.46 -0.34 -0.55 8.40 8.01 3feiA1 ALA 381 HA 0.03 0.02 0.36 -0.75 4.34 4.00 3feiA1 ALA 381 HB3 0.04 -0.00 0.00 -0.04 1.41 1.41 3feiA1 ILE 382 H -0.19 0.50 -0.09 -0.55 8.25 7.91 3feiA1 ILE 382 HA -0.12 -0.02 0.47 -0.75 4.18 3.76 3feiA1 ILE 382 HB -0.20 0.15 0.14 -0.04 1.89 1.94 3feiA1 ILE 382 HG12 -0.26 -0.05 -0.01 -0.04 1.49 1.13 3feiA1 ILE 382 HG13 -0.63 0.03 0.00 -0.04 1.21 0.57 3feiA1 ILE 382 HG23 -0.10 -0.04 -0.18 -0.04 0.93 0.56 3feiA1 ILE 382 HD13 -0.49 -0.03 -0.21 -0.04 0.88 0.10 3feiA1 ILE 383 H 0.01 0.40 -0.32 -0.55 8.25 7.79 3feiA1 ILE 383 HA 0.03 0.04 0.41 -0.75 4.18 3.91 3feiA1 ILE 383 HB 0.03 0.09 0.11 -0.04 1.89 2.08 3feiA1 ILE 383 HG12 0.01 -0.06 -0.11 -0.04 1.49 1.29 3feiA1 ILE 383 HG13 0.02 0.03 -0.08 -0.04 1.21 1.14 3feiA1 ILE 383 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.66 3feiA1 ILE 383 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.87 3feiA1 CYS 384 H 0.04 0.59 -0.05 -0.55 8.50 8.53 3feiA1 CYS 384 HA 0.10 0.01 0.44 -0.75 4.58 4.38 3feiA1 CYS 384 HB2 0.04 0.02 0.13 -0.04 2.97 3.12 3feiA1 CYS 384 HB3 0.04 -0.10 0.03 -0.04 2.97 2.90 3feiA1 CYS 385 H 0.04 0.49 0.10 -0.55 8.50 8.58 3feiA1 CYS 385 HA 0.01 0.10 0.72 -0.75 4.58 4.66 3feiA1 CYS 385 HB2 0.00 0.29 -0.17 -0.04 2.97 3.06 3feiA1 CYS 385 HB3 0.01 0.06 0.07 -0.04 2.97 3.07 3feiA1 GLY 386 H 0.00 0.19 0.10 -0.55 8.43 8.18 3feiA1 GLY 386 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 3feiA1 GLY 386 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 3feiA1 ASP 387 H -0.02 0.09 -0.33 -0.55 8.40 7.59 3feiA1 ASP 387 HA -0.04 0.25 1.00 -0.75 4.63 5.09 3feiA1 ASP 387 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 3feiA1 ASP 387 HB3 -0.02 -0.02 -0.02 -0.04 2.70 2.60 3feiA1 ARG 388 H -0.06 0.20 -0.22 -0.55 8.46 7.83 3feiA1 ARG 388 HA -0.27 0.12 0.52 -0.75 4.34 3.96 3feiA1 ARG 388 HB2 -0.05 -0.09 -0.04 -0.04 1.90 1.68 3feiA1 ARG 388 HB3 -0.20 0.11 -0.01 -0.04 1.80 1.66 3feiA1 ARG 388 HG2 -0.02 0.10 0.06 -0.04 1.67 1.78 3feiA1 ARG 388 HG3 0.05 0.04 0.04 -0.04 1.67 1.75 3feiA1 ARG 388 HD2 -0.03 0.05 -0.00 -0.04 3.22 3.20 3feiA1 ARG 388 HD3 -0.07 -0.11 -0.12 -0.04 3.22 2.87 3feiA1 PRO 389 HA -0.12 -0.03 0.33 -0.51 4.44 4.11 3feiA1 PRO 389 HB2 -0.17 0.05 0.02 -0.04 2.28 2.14 3feiA1 PRO 389 HB3 -0.11 -0.01 0.11 -0.04 2.02 1.97 3feiA1 PRO 389 HG2 -0.59 0.13 0.12 -0.04 2.03 1.64 3feiA1 PRO 389 HG3 -0.30 0.03 0.13 -0.04 2.03 1.86 3feiA1 PRO 389 HD2 -1.67 0.12 0.18 -0.04 3.68 2.27 3feiA1 PRO 389 HD3 -0.56 0.14 0.29 -0.04 3.65 3.48 3feiA1 GLY 390 H -0.03 0.10 0.17 -0.55 8.43 8.12 3feiA1 GLY 390 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 3feiA1 GLY 390 HA3 0.03 0.09 0.29 -0.51 4.01 3.90 3feiA1 LEU 391 H -0.02 0.21 -0.17 -0.55 8.37 7.85 3feiA1 LEU 391 HA 0.00 0.03 0.51 -0.75 4.35 4.14 3feiA1 LEU 391 HB2 -0.02 0.10 0.02 -0.04 1.64 1.70 3feiA1 LEU 391 HB3 -0.01 -0.19 -0.21 -0.04 1.64 1.20 3feiA1 LEU 391 HG -0.02 0.22 -0.17 -0.04 1.64 1.62 3feiA1 LEU 391 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.83 3feiA1 LEU 391 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 3feiA1 LEU 392 H -0.00 0.06 0.13 -0.55 8.37 8.01 3feiA1 LEU 392 HA 0.00 0.20 0.62 -0.75 4.35 4.42 3feiA1 LEU 392 HB2 -0.01 -0.14 0.19 -0.04 1.64 1.64 3feiA1 LEU 392 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 3feiA1 LEU 392 HG 0.00 0.10 0.03 -0.04 1.64 1.73 3feiA1 LEU 392 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 3feiA1 LEU 392 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 3feiA1 ASN 393 H 0.00 0.08 0.06 -0.55 8.53 8.13 3feiA1 ASN 393 HA 0.01 0.24 0.92 -0.75 4.76 5.18 3feiA1 ASN 393 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 3feiA1 ASN 393 HB3 0.04 0.01 0.24 -0.04 2.79 3.04 3feiA1 ASN 393 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 3feiA1 ASN 393 HD22 -0.01 0.07 0.06 -0.04 7.74 7.82 3feiA1 VAL 394 H 0.01 0.43 -0.23 -0.55 8.24 7.90 3feiA1 VAL 394 HA 0.00 0.10 0.32 -0.75 4.13 3.80 3feiA1 VAL 394 HB 0.00 -0.04 0.08 -0.04 2.12 2.13 3feiA1 VAL 394 HG13 -0.00 0.06 -0.03 -0.04 0.97 0.96 3feiA1 VAL 394 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 3feiA1 GLY 395 H 0.02 0.11 -0.19 -0.55 8.43 7.83 3feiA1 GLY 395 HA2 0.02 0.10 0.31 -0.51 4.01 3.93 3feiA1 GLY 395 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 3feiA1 HIS 396 H 0.11 0.11 -0.14 -0.55 8.41 7.96 3feiA1 HIS 396 HA -0.00 0.09 0.47 -0.75 4.63 4.43 3feiA1 HIS 396 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 3feiA1 HIS 396 HB3 -0.02 0.06 0.09 -0.04 3.20 3.28 3feiA1 HIS 396 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.96 3feiA1 HIS 396 HE1 -0.02 0.18 -0.02 -0.04 7.75 7.85 3feiA1 ILE 397 H 0.00 0.35 -0.20 -0.55 8.25 7.86 3feiA1 ILE 397 HA -0.17 0.06 0.40 -0.75 4.18 3.72 3feiA1 ILE 397 HB -0.02 0.08 0.03 -0.04 1.89 1.94 3feiA1 ILE 397 HG12 -0.06 0.03 -0.06 -0.04 1.49 1.36 3feiA1 ILE 397 HG13 -0.01 -0.05 0.02 -0.04 1.21 1.14 3feiA1 ILE 397 HG23 -0.01 0.02 -0.36 -0.04 0.93 0.55 3feiA1 ILE 397 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 3feiA1 GLU 398 H -0.01 0.72 -0.00 -0.55 8.60 8.75 3feiA1 GLU 398 HA -0.00 -0.00 0.56 -0.75 4.29 4.09 3feiA1 GLU 398 HB2 0.00 0.13 0.15 -0.04 2.09 2.34 3feiA1 GLU 398 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 3feiA1 GLU 398 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 3feiA1 GLU 398 HG3 -0.00 0.04 0.08 -0.04 2.34 2.41 3feiA1 LYS 399 H -0.03 0.30 -0.44 -0.55 8.42 7.69 3feiA1 LYS 399 HA 0.00 0.03 0.54 -0.75 4.32 4.14 3feiA1 LYS 399 HB2 0.02 0.13 0.22 -0.04 1.87 2.19 3feiA1 LYS 399 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 3feiA1 LYS 399 HG2 0.05 -0.02 0.01 -0.04 1.46 1.45 3feiA1 LYS 399 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 3feiA1 LYS 399 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 3feiA1 LYS 399 HD3 0.03 0.08 -0.01 -0.04 1.68 1.74 3feiA1 LYS 399 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3feiA1 LYS 399 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3feiA1 MET 400 H -0.19 0.65 0.11 -0.55 8.47 8.50 3feiA1 MET 400 HA -0.06 0.01 0.54 -0.75 4.52 4.26 3feiA1 MET 400 HB2 -0.15 0.07 0.21 -0.04 2.15 2.23 3feiA1 MET 400 HB3 -0.05 0.02 -0.04 -0.04 2.03 1.91 3feiA1 MET 400 HG2 -0.15 -0.00 0.06 -0.04 2.63 2.49 3feiA1 MET 400 HG3 -0.67 0.06 0.01 -0.04 2.56 1.92 3feiA1 MET 400 HE3 -0.17 -0.01 -0.12 -0.04 2.10 1.76 3feiA1 GLN 401 H -0.03 0.65 -0.17 -0.55 8.47 8.38 3feiA1 GLN 401 HA 0.03 0.04 0.43 -0.75 4.36 4.10 3feiA1 GLN 401 HB2 0.01 0.47 0.28 -0.04 2.15 2.87 3feiA1 GLN 401 HB3 0.02 -0.05 0.21 -0.04 2.02 2.16 3feiA1 GLN 401 HG2 0.05 -0.09 -0.15 -0.04 2.40 2.17 3feiA1 GLN 401 HG3 0.05 -0.08 0.10 -0.04 2.39 2.42 3feiA1 GLN 401 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 3feiA1 GLN 401 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 3feiA1 GLU 402 H 0.02 0.55 -0.16 -0.55 8.60 8.46 3feiA1 GLU 402 HA 0.06 -0.04 0.39 -0.75 4.29 3.95 3feiA1 GLU 402 HB2 0.02 0.10 0.19 -0.04 2.09 2.37 3feiA1 GLU 402 HB3 0.02 0.14 0.21 -0.04 1.99 2.32 3feiA1 GLU 402 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.12 3feiA1 GLU 402 HG3 0.02 -0.05 0.05 -0.04 2.34 2.33 3feiA1 GLY 403 H 0.03 0.56 -0.23 -0.55 8.43 8.25 3feiA1 GLY 403 HA2 0.09 -0.04 0.47 -0.51 4.01 4.03 3feiA1 GLY 403 HA3 0.05 0.08 0.32 -0.51 4.01 3.96 3feiA1 ILE 404 H 0.05 0.54 -0.08 -0.55 8.25 8.22 3feiA1 ILE 404 HA 0.06 -0.04 0.41 -0.75 4.18 3.85 3feiA1 ILE 404 HB 0.06 0.13 0.14 -0.04 1.89 2.17 3feiA1 ILE 404 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.38 3feiA1 ILE 404 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 3feiA1 ILE 404 HG23 0.07 -0.04 -0.15 -0.04 0.93 0.77 3feiA1 ILE 404 HD13 0.02 0.02 -0.15 -0.04 0.88 0.73 3feiA1 VAL 405 H 0.10 0.79 0.06 -0.55 8.24 8.64 3feiA1 VAL 405 HA 0.20 -0.00 0.41 -0.75 4.13 3.98 3feiA1 VAL 405 HB 0.15 0.09 0.08 -0.04 2.12 2.40 3feiA1 VAL 405 HG13 0.37 -0.02 -0.06 -0.04 0.97 1.22 3feiA1 VAL 405 HG23 0.13 0.05 0.02 -0.04 0.95 1.11 3feiA1 HIS 406 H 0.16 0.50 -0.32 -0.55 8.41 8.21 3feiA1 HIS 406 HA -0.05 -0.00 0.44 -0.75 4.63 4.26 3feiA1 HIS 406 HB2 0.00 0.05 0.15 -0.04 3.26 3.42 3feiA1 HIS 406 HB3 0.01 0.16 0.24 -0.04 3.20 3.57 3feiA1 HIS 406 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.91 3feiA1 HIS 406 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 3feiA1 VAL 407 H 0.02 0.59 -0.02 -0.55 8.24 8.28 3feiA1 VAL 407 HA -0.23 -0.01 0.43 -0.75 4.13 3.57 3feiA1 VAL 407 HB 0.01 0.13 0.17 -0.04 2.12 2.39 3feiA1 VAL 407 HG13 -0.01 -0.05 -0.01 -0.04 0.97 0.85 3feiA1 VAL 407 HG23 0.02 0.04 0.13 -0.04 0.95 1.11 3feiA1 LEU 408 H 0.03 0.63 -0.23 -0.55 8.37 8.26 3feiA1 LEU 408 HA 0.07 -0.03 0.51 -0.75 4.35 4.15 3feiA1 LEU 408 HB2 0.12 -0.00 0.01 -0.04 1.64 1.73 3feiA1 LEU 408 HB3 0.17 0.13 0.14 -0.04 1.64 2.04 3feiA1 LEU 408 HG 0.29 -0.01 -0.27 -0.04 1.64 1.60 3feiA1 LEU 408 HD13 0.16 -0.04 0.01 -0.04 0.93 1.01 3feiA1 LEU 408 HD23 0.32 0.01 -0.11 -0.04 0.89 1.06 3feiA1 ARG 409 H -0.10 0.65 -0.07 -0.55 8.46 8.38 3feiA1 ARG 409 HA -0.34 -0.03 0.46 -0.75 4.34 3.68 3feiA1 ARG 409 HB2 -0.73 0.11 0.18 -0.04 1.90 1.42 3feiA1 ARG 409 HB3 -0.31 0.11 0.21 -0.04 1.80 1.77 3feiA1 ARG 409 HG2 -0.38 -0.03 -0.04 -0.04 1.67 1.18 3feiA1 ARG 409 HG3 -1.30 -0.05 0.05 -0.04 1.67 0.34 3feiA1 ARG 409 HD2 -0.17 0.02 0.00 -0.04 3.22 3.02 3feiA1 ARG 409 HD3 -0.21 -0.02 -0.01 -0.04 3.22 2.94 3feiA1 LEU 410 H -0.20 0.52 -0.08 -0.55 8.37 8.06 3feiA1 LEU 410 HA -0.11 0.02 0.41 -0.75 4.35 3.91 3feiA1 LEU 410 HB2 -0.18 0.12 0.18 -0.04 1.64 1.72 3feiA1 LEU 410 HB3 -0.09 -0.04 0.01 -0.04 1.64 1.47 3feiA1 LEU 410 HG -0.26 0.03 0.07 -0.04 1.64 1.43 3feiA1 LEU 410 HD13 -0.35 -0.01 -0.02 -0.04 0.93 0.51 3feiA1 LEU 410 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 3feiA1 HIS 411 H 0.05 0.45 -0.24 -0.55 8.41 8.12 3feiA1 HIS 411 HA -0.05 0.00 0.38 -0.75 4.63 4.22 3feiA1 HIS 411 HB2 -0.04 0.08 0.15 -0.04 3.26 3.41 3feiA1 HIS 411 HB3 -0.02 0.09 0.17 -0.04 3.20 3.40 3feiA1 HIS 411 HD2 -0.01 0.01 -0.22 -0.04 6.97 6.70 3feiA1 HIS 411 HE1 -0.11 -0.00 -0.02 -0.04 7.75 7.57 3feiA1 LEU 412 H 0.07 0.61 -0.09 -0.55 8.37 8.41 3feiA1 LEU 412 HA 0.13 -0.03 0.43 -0.75 4.35 4.12 3feiA1 LEU 412 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 3feiA1 LEU 412 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 3feiA1 LEU 412 HG 0.15 0.23 0.11 -0.04 1.64 2.09 3feiA1 LEU 412 HD13 0.23 -0.03 -0.09 -0.04 0.93 0.99 3feiA1 LEU 412 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 3feiA1 GLN 413 H -0.04 0.42 -0.21 -0.55 8.47 8.09 3feiA1 GLN 413 HA -0.03 0.10 0.35 -0.75 4.36 4.02 3feiA1 GLN 413 HB2 -0.07 0.12 0.17 -0.04 2.15 2.33 3feiA1 GLN 413 HB3 -0.06 -0.04 -0.03 -0.04 2.02 1.85 3feiA1 GLN 413 HG2 -0.05 0.00 0.05 -0.04 2.40 2.36 3feiA1 GLN 413 HG3 -0.07 0.04 0.06 -0.04 2.39 2.39 3feiA1 GLN 413 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.77 3feiA1 GLN 413 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.54 3feiA1 SER 414 H -0.11 0.36 -0.16 -0.55 8.46 8.00 3feiA1 SER 414 HA -0.09 0.10 0.66 -0.75 4.49 4.41 3feiA1 SER 414 HB2 -0.10 -0.05 0.07 -0.04 3.95 3.83 3feiA1 SER 414 HB3 -0.09 -0.01 0.09 -0.04 3.93 3.87 3feiA1 ASN 415 H -0.25 0.56 0.00 -0.55 8.53 8.30 3feiA1 ASN 415 HA -0.28 0.05 0.62 -0.75 4.76 4.40 3feiA1 ASN 415 HB2 -0.65 0.07 0.14 -0.04 2.88 2.40 3feiA1 ASN 415 HB3 -0.23 -0.01 0.05 -0.04 2.79 2.56 3feiA1 ASN 415 HD21 -0.12 -0.10 0.04 -0.04 7.03 6.81 3feiA1 ASN 415 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.65 3feiA1 HIS 416 H -0.03 0.59 -0.23 -0.55 8.41 8.19 3feiA1 HIS 416 HA -0.06 0.13 0.85 -0.75 4.63 4.79 3feiA1 HIS 416 HB2 -0.05 0.08 0.21 -0.04 3.26 3.46 3feiA1 HIS 416 HB3 -0.05 -0.10 0.17 -0.04 3.20 3.17 3feiA1 HIS 416 HD2 -0.06 -0.04 -0.03 -0.04 6.97 6.78 3feiA1 HIS 416 HE1 -0.06 0.25 0.06 -0.04 7.75 7.96 3feiA1 PRO 417 HA -0.03 0.21 0.28 -0.51 4.44 4.39 3feiA1 PRO 417 HB2 -0.04 -0.07 0.02 -0.04 2.28 2.15 3feiA1 PRO 417 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 3feiA1 PRO 417 HG2 -0.06 -0.04 0.05 -0.04 2.03 1.94 3feiA1 PRO 417 HG3 -0.07 0.20 0.06 -0.04 2.03 2.18 3feiA1 PRO 417 HD2 -0.06 -0.01 0.04 -0.04 3.68 3.61 3feiA1 PRO 417 HD3 -0.11 0.21 -0.62 -0.04 3.65 3.09 3feiA1 ASP 418 H -0.01 0.10 -0.20 -0.55 8.40 7.74 3feiA1 ASP 418 HA -0.02 0.08 0.46 -0.75 4.63 4.39 3feiA1 ASP 418 HB2 -0.00 0.02 0.01 -0.04 2.71 2.70 3feiA1 ASP 418 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 3feiA1 ASP 419 H 0.01 0.39 -0.29 -0.55 8.40 7.96 3feiA1 ASP 419 HA -0.01 0.04 0.74 -0.75 4.63 4.65 3feiA1 ASP 419 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 3feiA1 ASP 419 HB3 -0.01 0.09 0.21 -0.04 2.70 2.95 3feiA1 ILE 420 H -0.07 0.24 0.16 -0.55 8.25 8.02 3feiA1 ILE 420 HA -0.14 0.18 0.32 -0.75 4.18 3.79 3feiA1 ILE 420 HB -0.53 -0.06 0.09 -0.04 1.89 1.36 3feiA1 ILE 420 HG12 -0.11 0.13 0.11 -0.04 1.49 1.58 3feiA1 ILE 420 HG13 -0.16 -0.04 0.06 -0.04 1.21 1.03 3feiA1 ILE 420 HG23 -0.42 -0.00 0.00 -0.04 0.93 0.46 3feiA1 ILE 420 HD13 -0.10 0.03 -0.01 -0.04 0.88 0.76 3feiA1 PHE 421 H 0.03 0.08 -0.09 -0.55 8.34 7.80 3feiA1 PHE 421 HA 0.04 0.23 0.74 -0.75 4.62 4.87 3feiA1 PHE 421 HB2 -0.01 0.02 0.03 -0.04 3.15 3.16 3feiA1 PHE 421 HB3 -0.00 -0.01 0.10 -0.04 3.06 3.10 3feiA1 PHE 421 HD2 0.01 0.00 0.00 -0.04 7.28 7.26 3feiA1 PHE 421 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 3feiA1 PHE 421 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 3feiA1 LEU 422 H 0.04 0.34 -0.48 -0.55 8.37 7.72 3feiA1 LEU 422 HA -0.02 0.03 0.30 -0.75 4.35 3.91 3feiA1 LEU 422 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 3feiA1 LEU 422 HB3 -0.00 0.09 0.07 -0.04 1.64 1.76 3feiA1 LEU 422 HG -0.10 -0.06 -0.15 -0.04 1.64 1.29 3feiA1 LEU 422 HD13 -0.22 -0.02 0.05 -0.04 0.93 0.70 3feiA1 LEU 422 HD23 -0.41 0.02 0.02 -0.04 0.89 0.48 3feiA1 PHE 423 H 0.20 0.21 -0.17 -0.55 8.34 8.02 3feiA1 PHE 423 HA 0.01 0.02 0.41 -0.75 4.62 4.31 3feiA1 PHE 423 HB2 0.02 0.03 0.11 -0.04 3.15 3.28 3feiA1 PHE 423 HB3 0.04 0.08 0.12 -0.04 3.06 3.25 3feiA1 PHE 423 HD2 0.06 0.01 -0.04 -0.04 7.28 7.27 3feiA1 PHE 423 HE2 0.07 0.01 -0.03 -0.04 7.38 7.39 3feiA1 PHE 423 HZ 0.07 -0.00 -0.04 -0.04 7.32 7.30 3feiA1 PRO 424 HA -0.19 -0.01 0.48 -0.51 4.44 4.21 3feiA1 PRO 424 HB2 0.12 0.11 0.01 -0.04 2.28 2.48 3feiA1 PRO 424 HB3 0.05 -0.00 0.07 -0.04 2.02 2.09 3feiA1 PRO 424 HG2 0.34 0.05 0.06 -0.04 2.03 2.44 3feiA1 PRO 424 HG3 0.21 0.01 0.06 -0.04 2.03 2.27 3feiA1 PRO 424 HD2 0.25 0.07 -0.11 -0.04 3.68 3.85 3feiA1 PRO 424 HD3 0.46 0.08 0.09 -0.04 3.65 4.24 3feiA1 LYS 425 H 0.02 0.54 -0.38 -0.55 8.42 8.04 3feiA1 LYS 425 HA -0.03 0.01 0.58 -0.75 4.32 4.12 3feiA1 LYS 425 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 3feiA1 LYS 425 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.67 3feiA1 LYS 425 HG2 -0.02 -0.06 -0.05 -0.04 1.46 1.30 3feiA1 LYS 425 HG3 0.07 0.26 -0.14 -0.04 1.46 1.60 3feiA1 LYS 425 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 3feiA1 LYS 425 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 3feiA1 LYS 425 HE2 0.10 -0.14 -0.19 -0.04 2.99 2.72 3feiA1 LYS 425 HE3 0.00 0.01 -0.23 -0.04 2.99 2.72 3feiA1 LEU 426 H -0.09 0.73 0.14 -0.55 8.37 8.60 3feiA1 LEU 426 HA -0.12 0.01 0.53 -0.75 4.35 4.01 3feiA1 LEU 426 HB2 -0.09 0.17 0.23 -0.04 1.64 1.91 3feiA1 LEU 426 HB3 -0.05 -0.06 -0.02 -0.04 1.64 1.46 3feiA1 LEU 426 HG -0.19 0.08 0.03 -0.04 1.64 1.51 3feiA1 LEU 426 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 3feiA1 LEU 426 HD23 -0.61 -0.01 -0.00 -0.04 0.89 0.22 3feiA1 LEU 427 H -0.20 0.54 -0.02 -0.55 8.37 8.15 3feiA1 LEU 427 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 3feiA1 LEU 427 HB2 -0.22 0.10 0.12 -0.04 1.64 1.60 3feiA1 LEU 427 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 3feiA1 LEU 427 HG -0.13 -0.02 0.02 -0.04 1.64 1.47 3feiA1 LEU 427 HD13 -0.86 0.00 -0.07 -0.04 0.93 -0.03 3feiA1 LEU 427 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 3feiA1 GLN 428 H -0.03 0.46 -0.33 -0.55 8.47 8.03 3feiA1 GLN 428 HA 0.03 -0.02 0.54 -0.75 4.36 4.16 3feiA1 GLN 428 HB2 -0.01 0.04 0.15 -0.04 2.15 2.29 3feiA1 GLN 428 HB3 0.01 0.22 0.18 -0.04 2.02 2.38 3feiA1 GLN 428 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 3feiA1 GLN 428 HG3 0.04 -0.01 -0.13 -0.04 2.39 2.25 3feiA1 GLN 428 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 3feiA1 GLN 428 HE22 0.04 0.00 -0.03 -0.04 7.69 7.67 3feiA1 LYS 429 H 0.09 0.49 -0.08 -0.55 8.42 8.36 3feiA1 LYS 429 HA 0.25 -0.04 0.45 -0.75 4.32 4.23 3feiA1 LYS 429 HB2 0.23 0.14 0.19 -0.04 1.87 2.40 3feiA1 LYS 429 HB3 0.45 -0.07 0.05 -0.04 1.79 2.17 3feiA1 LYS 429 HG2 0.05 0.30 0.09 -0.04 1.46 1.86 3feiA1 LYS 429 HG3 0.19 -0.04 0.01 -0.04 1.46 1.57 3feiA1 LYS 429 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 3feiA1 LYS 429 HD3 0.10 -0.06 -0.06 -0.04 1.68 1.62 3feiA1 LYS 429 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.86 3feiA1 LYS 429 HE3 -0.08 0.03 -0.16 -0.04 2.99 2.74 3feiA1 MET 430 H 0.26 0.50 -0.12 -0.55 8.47 8.57 3feiA1 MET 430 HA 0.18 0.02 0.45 -0.75 4.52 4.41 3feiA1 MET 430 HB2 0.10 0.17 0.15 -0.04 2.15 2.53 3feiA1 MET 430 HB3 0.04 -0.02 -0.00 -0.04 2.03 2.01 3feiA1 MET 430 HG2 0.11 -0.02 -0.03 -0.04 2.63 2.64 3feiA1 MET 430 HG3 0.42 0.06 -0.08 -0.04 2.56 2.92 3feiA1 MET 430 HE3 0.18 -0.01 -0.10 -0.04 2.10 2.13 3feiA1 ALA 431 H 0.08 0.45 -0.12 -0.55 8.40 8.26 3feiA1 ALA 431 HA 0.04 0.02 0.52 -0.75 4.34 4.16 3feiA1 ALA 431 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 3feiA1 ASP 432 H 0.12 0.49 -0.16 -0.55 8.40 8.29 3feiA1 ASP 432 HA 0.08 0.01 0.51 -0.75 4.63 4.47 3feiA1 ASP 432 HB2 0.33 0.15 0.15 -0.04 2.71 3.30 3feiA1 ASP 432 HB3 0.28 -0.07 0.01 -0.04 2.70 2.87 3feiA1 LEU 433 H 0.07 0.58 -0.18 -0.55 8.37 8.30 3feiA1 LEU 433 HA -0.26 -0.00 0.50 -0.75 4.35 3.83 3feiA1 LEU 433 HB2 -0.00 0.20 0.22 -0.04 1.64 2.01 3feiA1 LEU 433 HB3 -0.09 -0.08 0.02 -0.04 1.64 1.46 3feiA1 LEU 433 HG -0.27 0.03 -0.00 -0.04 1.64 1.36 3feiA1 LEU 433 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 3feiA1 LEU 433 HD23 -0.56 -0.00 -0.05 -0.04 0.89 0.24 3feiA1 ARG 434 H 0.01 0.47 -0.08 -0.55 8.46 8.31 3feiA1 ARG 434 HA 0.01 0.03 0.43 -0.75 4.34 4.07 3feiA1 ARG 434 HB2 0.01 0.13 0.15 -0.04 1.90 2.15 3feiA1 ARG 434 HB3 0.01 -0.01 0.04 -0.04 1.80 1.79 3feiA1 ARG 434 HG2 0.00 -0.01 0.06 -0.04 1.67 1.69 3feiA1 ARG 434 HG3 0.01 0.33 0.15 -0.04 1.67 2.12 3feiA1 ARG 434 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.10 3feiA1 ARG 434 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 3feiA1 GLN 435 H 0.01 0.40 -0.26 -0.55 8.47 8.08 3feiA1 GLN 435 HA 0.01 0.02 0.49 -0.75 4.36 4.12 3feiA1 GLN 435 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 3feiA1 GLN 435 HB3 0.02 0.13 0.13 -0.04 2.02 2.26 3feiA1 GLN 435 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.37 3feiA1 GLN 435 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.18 3feiA1 GLN 435 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 3feiA1 GLN 435 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 3feiA1 LEU 436 H -0.04 0.62 -0.07 -0.55 8.37 8.33 3feiA1 LEU 436 HA -0.07 -0.02 0.51 -0.75 4.35 4.02 3feiA1 LEU 436 HB2 -0.16 0.11 0.15 -0.04 1.64 1.70 3feiA1 LEU 436 HB3 -0.20 0.11 0.16 -0.04 1.64 1.67 3feiA1 LEU 436 HG -0.38 -0.06 -0.12 -0.04 1.64 1.04 3feiA1 LEU 436 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 3feiA1 LEU 436 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.22 3feiA1 VAL 437 H 0.01 0.72 -0.15 -0.55 8.24 8.27 3feiA1 VAL 437 HA 0.17 -0.03 0.45 -0.75 4.13 3.96 3feiA1 VAL 437 HB 0.07 0.18 0.10 -0.04 2.12 2.43 3feiA1 VAL 437 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.90 3feiA1 VAL 437 HG23 0.16 0.03 -0.19 -0.04 0.95 0.91 3feiA1 THR 438 H 0.03 0.52 -0.14 -0.55 8.28 8.14 3feiA1 THR 438 HA 0.05 0.05 0.38 -0.75 4.39 4.11 3feiA1 THR 438 HB 0.02 0.07 0.22 -0.04 4.32 4.59 3feiA1 THR 438 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 3feiA1 GLU 439 H 0.01 0.60 -0.09 -0.55 8.60 8.58 3feiA1 GLU 439 HA -0.01 -0.01 0.48 -0.75 4.29 3.99 3feiA1 GLU 439 HB2 -0.02 0.13 0.13 -0.04 2.09 2.29 3feiA1 GLU 439 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 3feiA1 GLU 439 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 3feiA1 GLU 439 HG3 -0.00 0.24 0.12 -0.04 2.34 2.66 3feiA1 HIS 440 H 0.07 0.53 -0.21 -0.55 8.41 8.26 3feiA1 HIS 440 HA -0.09 0.01 0.47 -0.75 4.63 4.26 3feiA1 HIS 440 HB2 -0.21 0.05 0.11 -0.04 3.26 3.17 3feiA1 HIS 440 HB3 -0.01 0.09 0.20 -0.04 3.20 3.44 3feiA1 HIS 440 HD2 -0.07 0.04 -0.19 -0.04 6.97 6.71 3feiA1 HIS 440 HE1 0.08 -0.04 -0.05 -0.04 7.75 7.70 3feiA1 ALA 441 H 0.08 0.80 -0.01 -0.55 8.40 8.72 3feiA1 ALA 441 HA -0.30 -0.03 0.42 -0.75 4.34 3.68 3feiA1 ALA 441 HB3 0.10 0.04 0.08 -0.04 1.41 1.60 3feiA1 GLN 442 H -0.06 0.43 -0.38 -0.55 8.47 7.91 3feiA1 GLN 442 HA -0.07 0.01 0.48 -0.75 4.36 4.02 3feiA1 GLN 442 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 3feiA1 GLN 442 HB3 -0.05 0.19 0.20 -0.04 2.02 2.31 3feiA1 GLN 442 HG2 -0.06 -0.03 -0.18 -0.04 2.40 2.09 3feiA1 GLN 442 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 3feiA1 GLN 442 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 3feiA1 GLN 442 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.58 3feiA1 LEU 443 H -0.15 0.56 -0.04 -0.55 8.37 8.19 3feiA1 LEU 443 HA -0.14 -0.01 0.42 -0.75 4.35 3.86 3feiA1 LEU 443 HB2 -0.12 0.05 0.12 -0.04 1.64 1.65 3feiA1 LEU 443 HB3 -0.22 0.12 0.14 -0.04 1.64 1.64 3feiA1 LEU 443 HG -0.18 -0.04 -0.19 -0.04 1.64 1.19 3feiA1 LEU 443 HD13 -0.16 -0.02 0.03 -0.04 0.93 0.74 3feiA1 LEU 443 HD23 -0.09 0.01 -0.17 -0.04 0.89 0.60 3feiA1 VAL 444 H -0.34 0.67 -0.14 -0.55 8.24 7.88 3feiA1 VAL 444 HA -0.09 -0.02 0.41 -0.75 4.13 3.68 3feiA1 VAL 444 HB -0.57 0.12 0.13 -0.04 2.12 1.75 3feiA1 VAL 444 HG13 -0.26 -0.02 -0.12 -0.04 0.97 0.53 3feiA1 VAL 444 HG23 -0.46 0.03 -0.01 -0.04 0.95 0.47 3feiA1 GLN 445 H -0.22 0.54 -0.25 -0.55 8.47 8.01 3feiA1 GLN 445 HA -0.12 0.00 0.45 -0.75 4.36 3.94 3feiA1 GLN 445 HB2 -0.13 0.02 0.12 -0.04 2.15 2.13 3feiA1 GLN 445 HB3 -0.10 0.14 0.21 -0.04 2.02 2.23 3feiA1 GLN 445 HG2 -0.04 -0.03 -0.02 -0.04 2.40 2.27 3feiA1 GLN 445 HG3 -0.06 -0.01 -0.24 -0.04 2.39 2.04 3feiA1 GLN 445 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3feiA1 GLN 445 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3feiA1 ILE 446 H -0.13 0.55 -0.12 -0.55 8.25 8.00 3feiA1 ILE 446 HA -0.09 0.01 0.43 -0.75 4.18 3.78 3feiA1 ILE 446 HB -0.14 0.13 0.19 -0.04 1.89 2.03 3feiA1 ILE 446 HG12 -0.07 -0.06 0.02 -0.04 1.49 1.34 3feiA1 ILE 446 HG13 -0.08 0.08 0.06 -0.04 1.21 1.22 3feiA1 ILE 446 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.63 3feiA1 ILE 446 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.64 3feiA1 ILE 447 H -0.19 0.54 -0.20 -0.55 8.25 7.85 3feiA1 ILE 447 HA -0.28 -0.04 0.33 -0.75 4.18 3.43 3feiA1 ILE 447 HB -0.27 0.14 0.15 -0.04 1.89 1.86 3feiA1 ILE 447 HG12 -0.76 -0.10 -0.04 -0.04 1.49 0.54 3feiA1 ILE 447 HG13 -0.36 0.10 0.01 -0.04 1.21 0.93 3feiA1 ILE 447 HG23 -0.80 -0.01 -0.12 -0.04 0.93 -0.05 3feiA1 ILE 447 HD13 -0.46 -0.02 -0.14 -0.04 0.88 0.21 3feiA1 LYS 448 H -0.12 0.55 -0.11 -0.55 8.42 8.19 3feiA1 LYS 448 HA -0.06 0.19 0.41 -0.75 4.32 4.11 3feiA1 LYS 448 HB2 -0.02 0.13 0.16 -0.04 1.87 2.10 3feiA1 LYS 448 HB3 -0.04 0.05 0.12 -0.04 1.79 1.88 3feiA1 LYS 448 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 3feiA1 LYS 448 HG3 0.06 0.01 0.06 -0.04 1.46 1.55 3feiA1 LYS 448 HD2 0.04 -0.09 -0.01 -0.04 1.69 1.59 3feiA1 LYS 448 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3feiA1 LYS 448 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3feiA1 LYS 448 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 3feiA1 LYS 449 H -0.07 0.45 -0.22 -0.55 8.42 8.02 3feiA1 LYS 449 HA -0.03 0.06 0.45 -0.75 4.32 4.05 3feiA1 LYS 449 HB2 -0.05 0.06 0.06 -0.04 1.87 1.90 3feiA1 LYS 449 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.72 3feiA1 LYS 449 HG2 -0.05 0.29 0.09 -0.04 1.46 1.76 3feiA1 LYS 449 HG3 -0.03 -0.08 0.01 -0.04 1.46 1.31 3feiA1 LYS 449 HD2 -0.02 0.02 -0.19 -0.04 1.69 1.46 3feiA1 LYS 449 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 3feiA1 LYS 449 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 3feiA1 LYS 449 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 3feiA1 THR 450 H -0.08 0.29 -0.29 -0.55 8.28 7.65 3feiA1 THR 450 HA -0.04 0.19 0.97 -0.75 4.39 4.75 3feiA1 THR 450 HB -0.05 -0.10 0.10 -0.04 4.32 4.24 3feiA1 THR 450 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 3feiA1 GLU 451 H -0.08 0.63 0.07 -0.55 8.60 8.67 3feiA1 GLU 451 HA -0.01 0.07 0.95 -0.75 4.29 4.54 3feiA1 GLU 451 HB2 -0.10 0.18 0.08 -0.04 2.09 2.21 3feiA1 GLU 451 HB3 0.03 -0.18 -0.04 -0.04 1.99 1.76 3feiA1 GLU 451 HG2 -0.10 0.02 -0.13 -0.04 2.34 2.09 3feiA1 GLU 451 HG3 -0.10 -0.06 -0.01 -0.04 2.34 2.13 3feiA1 SER 452 H -0.01 0.13 0.10 -0.55 8.46 8.13 3feiA1 SER 452 HA -0.01 0.18 0.36 -0.75 4.49 4.27 3feiA1 SER 452 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 3feiA1 SER 452 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 3feiA1 ASP 453 H -0.01 0.03 -0.19 -0.55 8.40 7.68 3feiA1 ASP 453 HA 0.01 0.22 0.75 -0.75 4.63 4.86 3feiA1 ASP 453 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 3feiA1 ASP 453 HB3 -0.00 0.03 0.19 -0.04 2.70 2.88 3feiA1 ALA 454 H 0.00 0.39 -0.58 -0.55 8.40 7.67 3feiA1 ALA 454 HA 0.08 0.17 0.90 -0.75 4.34 4.74 3feiA1 ALA 454 HB3 -0.30 0.03 -0.12 -0.04 1.41 0.98 3feiA1 ALA 455 H 0.13 0.09 -0.06 -0.55 8.40 8.01 3feiA1 ALA 455 HA 0.11 0.16 0.66 -0.75 4.34 4.51 3feiA1 ALA 455 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 3feiA1 LEU 456 H 0.13 0.19 0.12 -0.55 8.37 8.26 3feiA1 LEU 456 HA 0.18 0.14 0.86 -0.75 4.35 4.77 3feiA1 LEU 456 HB2 0.14 -0.00 0.05 -0.04 1.64 1.79 3feiA1 LEU 456 HB3 0.18 -0.00 -0.10 -0.04 1.64 1.67 3feiA1 LEU 456 HG 0.22 0.08 -0.17 -0.04 1.64 1.72 3feiA1 LEU 456 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 3feiA1 LEU 456 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.91 3feiA1 HIS 457 H 0.19 0.14 0.09 -0.55 8.41 8.28 3feiA1 HIS 457 HA 0.05 0.15 0.46 -0.75 4.63 4.54 3feiA1 HIS 457 HB2 0.01 0.10 0.13 -0.04 3.26 3.45 3feiA1 HIS 457 HB3 0.02 -0.13 0.12 -0.04 3.20 3.17 3feiA1 HIS 457 HD2 -0.00 0.05 0.02 -0.04 6.97 7.00 3feiA1 HIS 457 HE1 -0.00 0.06 0.02 -0.04 7.75 7.78 3feiA1 PRO 458 HA 0.05 0.12 0.48 -0.51 4.44 4.58 3feiA1 PRO 458 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 3feiA1 PRO 458 HB3 -0.02 0.08 0.13 -0.04 2.02 2.16 3feiA1 PRO 458 HG2 -0.26 -0.01 0.10 -0.04 2.03 1.82 3feiA1 PRO 458 HG3 -0.15 0.09 0.09 -0.04 2.03 2.01 3feiA1 PRO 458 HD2 -0.73 0.06 0.25 -0.04 3.68 3.22 3feiA1 PRO 458 HD3 -0.14 0.22 0.20 -0.04 3.65 3.88 3feiA1 LEU 459 H 0.58 0.09 -0.24 -0.55 8.37 8.26 3feiA1 LEU 459 HA 0.07 0.13 0.53 -0.75 4.35 4.33 3feiA1 LEU 459 HB2 0.13 0.03 0.07 -0.04 1.64 1.83 3feiA1 LEU 459 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 3feiA1 LEU 459 HG -0.08 0.02 -0.25 -0.04 1.64 1.29 3feiA1 LEU 459 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 3feiA1 LEU 459 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.72 3feiA1 LEU 460 H 0.14 0.05 -0.16 -0.55 8.37 7.86 3feiA1 LEU 460 HA -0.01 0.08 0.45 -0.75 4.35 4.12 3feiA1 LEU 460 HB2 0.19 0.07 0.05 -0.04 1.64 1.91 3feiA1 LEU 460 HB3 0.27 0.04 0.02 -0.04 1.64 1.92 3feiA1 LEU 460 HG -0.01 -0.09 0.05 -0.04 1.64 1.54 3feiA1 LEU 460 HD13 0.07 0.02 0.06 -0.04 0.93 1.04 3feiA1 LEU 460 HD23 -0.11 0.00 -0.13 -0.04 0.89 0.62 3feiA1 GLN 461 H 0.15 0.47 -0.27 -0.55 8.47 8.27 3feiA1 GLN 461 HA 0.21 0.04 0.42 -0.75 4.36 4.27 3feiA1 GLN 461 HB2 0.11 -0.01 -0.02 -0.04 2.15 2.19 3feiA1 GLN 461 HB3 0.09 0.03 0.06 -0.04 2.02 2.16 3feiA1 GLN 461 HG2 0.06 -0.02 -0.04 -0.04 2.40 2.36 3feiA1 GLN 461 HG3 0.06 0.04 -0.31 -0.04 2.39 2.14 3feiA1 GLN 461 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.95 3feiA1 GLN 461 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 3feiA1 GLU 462 H 0.06 0.42 -0.21 -0.55 8.60 8.32 3feiA1 GLU 462 HA 0.03 0.00 0.47 -0.75 4.29 4.04 3feiA1 GLU 462 HB2 0.01 0.17 0.24 -0.04 2.09 2.47 3feiA1 GLU 462 HB3 -0.01 0.00 -0.07 -0.04 1.99 1.87 3feiA1 GLU 462 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 3feiA1 GLU 462 HG3 0.03 0.02 0.08 -0.04 2.34 2.42 3feiA1 ILE 463 H -0.03 0.35 -0.16 -0.55 8.25 7.85 3feiA1 ILE 463 HA -0.14 0.04 0.37 -0.75 4.18 3.71 3feiA1 ILE 463 HB -0.17 -0.01 0.17 -0.04 1.89 1.84 3feiA1 ILE 463 HG12 -0.17 0.02 0.03 -0.04 1.49 1.34 3feiA1 ILE 463 HG13 -0.10 -0.03 0.03 -0.04 1.21 1.07 3feiA1 ILE 463 HG23 -0.23 0.04 -0.01 -0.04 0.93 0.69 3feiA1 ILE 463 HD13 -0.21 -0.04 -0.12 -0.04 0.88 0.48 3feiA1 TYR 464 H 0.06 0.45 -0.14 -0.55 8.29 8.11 3feiA1 TYR 464 HA 0.01 0.05 0.38 -0.75 4.56 4.24 3feiA1 TYR 464 HB2 0.04 0.07 0.08 -0.04 3.06 3.20 3feiA1 TYR 464 HB3 0.02 -0.09 0.01 -0.04 2.98 2.87 3feiA1 TYR 464 HD2 0.02 0.02 -0.07 -0.04 7.15 7.09 3feiA1 TYR 464 HE2 -0.08 -0.05 -0.04 -0.04 6.85 6.64 3feiA1 ARG 465 H 0.08 0.33 -0.45 -0.55 8.46 7.87 3feiA1 ARG 465 HA 0.08 -0.12 0.44 -0.75 4.34 3.99 3feiA1 ARG 465 HB2 0.06 0.08 0.14 -0.04 1.90 2.14 3feiA1 ARG 465 HB3 0.03 0.21 0.16 -0.04 1.80 2.16 3feiA1 ARG 465 HG2 0.04 0.01 -0.14 -0.04 1.67 1.54 3feiA1 ARG 465 HG3 0.05 -0.12 0.06 -0.04 1.67 1.62 3feiA1 ARG 465 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 3feiA1 ARG 465 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 3feiA1 ASP 466 H 0.08 0.04 0.18 -0.55 8.40 8.15 3feiA1 ASP 466 HA 0.13 -0.07 0.30 -0.75 4.63 4.23 3feiA1 ASP 466 HB2 0.08 0.30 -0.09 -0.04 2.71 2.96 3feiA1 ASP 466 HB3 0.14 -0.02 0.18 -0.04 2.70 2.96 3feiA1 MET 467 H 0.11 0.21 -0.22 -0.55 8.47 8.03 3feiA1 MET 467 HA 0.10 0.16 0.23 -0.75 4.52 4.26 3feiA1 MET 467 HB2 0.09 0.26 0.00 -0.04 2.15 2.47 3feiA1 MET 467 HB3 0.11 -0.13 0.01 -0.04 2.03 1.98 3feiA1 MET 467 HG2 0.08 -0.02 -0.03 -0.04 2.63 2.61 3feiA1 MET 467 HG3 -0.13 0.08 -0.04 -0.04 2.56 2.43 3feiA1 MET 467 HE3 -0.13 -0.01 0.02 -0.04 2.10 1.93 3feiA1 TYR 468 H 0.17 0.01 -0.02 -0.55 8.29 7.89 3feiA1 TYR 468 HA 0.04 0.02 0.16 -0.75 4.56 4.02 3feiA1 TYR 468 HB2 0.03 -0.03 0.02 -0.04 3.06 3.04 3feiA1 TYR 468 HB3 0.04 -0.04 -0.16 -0.04 2.98 2.78 3feiA1 TYR 468 HD2 0.05 -0.02 -0.15 -0.04 7.15 6.99 3feiA1 TYR 468 HE2 0.03 -0.03 0.00 -0.04 6.85 6.81