============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 23 0.840 10.883 63.049 61.766 -99.200 -91.000 PHE 43 1.000 29.061 71.031 66.002 -99.200 -91.000 TRP 48 1.040 19.870 69.780 77.345 -99.200 -91.000 TRP6 48 1.020 21.112 68.415 78.806 -99.200 -91.000 HIS 54 0.900 23.146 76.495 90.076 -99.200 -91.000 PHE 55 1.000 27.774 71.597 81.868 -99.200 -91.000 TRP 71 1.040 29.870 61.274 73.618 -99.200 -91.000 TRP6 71 1.020 29.011 60.224 71.698 -99.200 -91.000 PHE 79 1.000 18.679 57.645 69.278 -99.200 -91.000 HIS 81 0.900 10.379 62.324 74.993 -99.200 -91.000 HIS 97 0.900 10.869 55.667 60.094 -99.200 -91.000 HIS 99 0.900 10.591 49.478 59.670 -99.200 -91.000 HIS 104 0.900 17.044 43.286 63.199 -99.200 -91.000 PHE 112 1.000 16.628 50.829 64.782 -99.200 -91.000 PHE 142 1.000 24.309 68.989 86.738 -99.200 -91.000 TYR 163 0.840 18.764 62.346 93.821 -99.200 -91.000 TYR 169 0.840 6.984 68.053 86.081 -99.200 -91.000 TYR 174 0.840 2.976 63.017 84.835 -99.200 -91.000 PHE 181 1.000 12.268 60.286 91.996 -99.200 -91.000 HIS 201 0.900 27.131 47.631 67.509 -99.200 -91.000 PHE 203 1.000 37.729 52.580 70.175 -99.200 -91.000 PHE 204 1.000 34.352 46.119 64.972 -99.200 -91.000 PHE 205 1.000 29.705 50.507 62.974 -99.200 -91.000 PHE 216 1.000 31.431 68.458 69.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiuB1 ASN 209 HA -0.00 -0.01 0.22 -0.75 4.76 4.21 1xiuB1 ASN 209 HB2 -0.01 0.00 -0.02 -0.04 2.88 2.82 1xiuB1 ASN 209 HB3 -0.00 0.01 0.05 -0.04 2.79 2.80 1xiuB1 ASN 209 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 1xiuB1 ASN 209 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1xiuB1 ASN 210 H -0.00 0.05 0.00 -0.55 8.53 8.03 1xiuB1 ASN 210 HA -0.01 0.23 0.67 -0.75 4.76 4.90 1xiuB1 ASN 210 HB2 -0.03 -0.07 0.21 -0.04 2.88 2.96 1xiuB1 ASN 210 HB3 -0.03 0.06 0.05 -0.04 2.79 2.83 1xiuB1 ASN 210 HD21 -0.00 0.17 0.05 -0.04 7.03 7.21 1xiuB1 ASN 210 HD22 0.00 -0.14 -0.15 -0.04 7.74 7.41 1xiuB1 ASP 211 H -0.01 0.13 0.09 -0.55 8.40 8.06 1xiuB1 ASP 211 HA 0.04 0.16 0.36 -0.75 4.63 4.44 1xiuB1 ASP 211 HB2 -0.02 -0.00 -0.03 -0.04 2.71 2.62 1xiuB1 ASP 211 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 1xiuB1 MET 212 H 0.02 0.18 -0.36 -0.55 8.47 7.77 1xiuB1 MET 212 HA 0.05 0.19 0.69 -0.75 4.52 4.69 1xiuB1 MET 212 HB2 0.02 0.01 -0.31 -0.04 2.15 1.83 1xiuB1 MET 212 HB3 0.01 -0.02 0.02 -0.04 2.03 2.00 1xiuB1 MET 212 HG2 0.02 -0.04 -0.29 -0.04 2.63 2.28 1xiuB1 MET 212 HG3 0.04 -0.04 -0.12 -0.04 2.56 2.40 1xiuB1 MET 212 HE3 0.08 0.05 -0.02 -0.04 2.10 2.17 1xiuB1 PRO 213 HA 0.01 0.14 0.52 -0.51 4.44 4.61 1xiuB1 PRO 213 HB2 -0.00 -0.14 0.06 -0.04 2.28 2.16 1xiuB1 PRO 213 HB3 0.01 0.14 0.07 -0.04 2.02 2.20 1xiuB1 PRO 213 HG2 -0.02 0.01 0.11 -0.04 2.03 2.10 1xiuB1 PRO 213 HG3 -0.00 0.13 0.03 -0.04 2.03 2.14 1xiuB1 PRO 213 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 1xiuB1 PRO 213 HD3 0.02 0.25 -0.11 -0.04 3.65 3.77 1xiuB1 VAL 214 H 0.01 0.25 0.23 -0.55 8.24 8.18 1xiuB1 VAL 214 HA -0.03 0.10 0.41 -0.75 4.13 3.85 1xiuB1 VAL 214 HB -0.20 -0.02 0.07 -0.04 2.12 1.93 1xiuB1 VAL 214 HG13 -0.03 0.04 0.02 -0.04 0.97 0.97 1xiuB1 VAL 214 HG23 0.02 0.02 0.03 -0.04 0.95 0.97 1xiuB1 GLU 215 H -0.00 0.12 -0.23 -0.55 8.60 7.93 1xiuB1 GLU 215 HA -0.01 0.06 0.36 -0.75 4.29 3.95 1xiuB1 GLU 215 HB2 -0.00 0.02 0.01 -0.04 2.09 2.07 1xiuB1 GLU 215 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 1xiuB1 GLU 215 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1xiuB1 GLU 215 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1xiuB1 GLN 216 H -0.02 0.32 -0.36 -0.55 8.47 7.86 1xiuB1 GLN 216 HA -0.03 0.07 0.40 -0.75 4.36 4.05 1xiuB1 GLN 216 HB2 -0.03 -0.08 0.12 -0.04 2.15 2.12 1xiuB1 GLN 216 HB3 -0.05 0.08 0.13 -0.04 2.02 2.14 1xiuB1 GLN 216 HG2 -0.07 0.17 0.05 -0.04 2.40 2.51 1xiuB1 GLN 216 HG3 -0.04 -0.03 0.08 -0.04 2.39 2.36 1xiuB1 GLN 216 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 1xiuB1 GLN 216 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 1xiuB1 ILE 217 H -0.04 0.22 -0.00 -0.55 8.25 7.88 1xiuB1 ILE 217 HA -0.09 0.13 0.58 -0.75 4.18 4.05 1xiuB1 ILE 217 HB -0.03 -0.00 0.15 -0.04 1.89 1.97 1xiuB1 ILE 217 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.46 1xiuB1 ILE 217 HG13 -0.04 0.01 0.03 -0.04 1.21 1.17 1xiuB1 ILE 217 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 1xiuB1 ILE 217 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1xiuB1 LEU 218 H -0.03 0.78 -0.07 -0.55 8.37 8.49 1xiuB1 LEU 218 HA 0.01 -0.03 0.34 -0.75 4.35 3.92 1xiuB1 LEU 218 HB2 -0.05 0.05 0.12 -0.04 1.64 1.73 1xiuB1 LEU 218 HB3 -0.00 0.12 0.05 -0.04 1.64 1.77 1xiuB1 LEU 218 HG -0.02 -0.14 -0.03 -0.04 1.64 1.40 1xiuB1 LEU 218 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1xiuB1 LEU 218 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1xiuB1 GLU 219 H -0.01 0.71 -0.10 -0.55 8.60 8.65 1xiuB1 GLU 219 HA 0.02 -0.06 0.37 -0.75 4.29 3.87 1xiuB1 ALA 220 H -0.02 0.44 -0.36 -0.55 8.40 7.91 1xiuB1 ALA 220 HA -0.01 0.00 0.30 -0.75 4.34 3.88 1xiuB1 ALA 220 HB3 -0.26 0.06 0.04 -0.04 1.41 1.21 1xiuB1 GLU 221 H 0.15 0.44 -0.00 -0.55 8.60 8.64 1xiuB1 GLU 221 HA 0.26 0.02 0.37 -0.75 4.29 4.18 1xiuB1 GLU 221 HB2 0.08 0.08 0.16 -0.04 2.09 2.37 1xiuB1 GLU 221 HB3 0.06 -0.06 -0.04 -0.04 1.99 1.91 1xiuB1 GLU 221 HG2 0.23 0.04 0.04 -0.04 2.34 2.61 1xiuB1 GLU 221 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 1xiuB1 LEU 222 H 0.07 0.58 -0.13 -0.55 8.37 8.34 1xiuB1 LEU 222 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 1xiuB1 LEU 222 HB2 0.04 0.14 0.12 -0.04 1.64 1.91 1xiuB1 LEU 222 HB3 0.04 0.01 -0.01 -0.04 1.64 1.64 1xiuB1 LEU 222 HG 0.04 -0.01 0.01 -0.04 1.64 1.65 1xiuB1 LEU 222 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1xiuB1 LEU 222 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 1xiuB1 ALA 223 H 0.07 0.61 -0.11 -0.55 8.40 8.42 1xiuB1 ALA 223 HA 0.05 -0.01 0.46 -0.75 4.34 4.09 1xiuB1 ALA 223 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 1xiuB1 VAL 224 H 0.11 0.41 -0.55 -0.55 8.24 7.66 1xiuB1 VAL 224 HA 0.09 0.18 1.01 -0.75 4.13 4.65 1xiuB1 VAL 224 HB 0.10 -0.13 0.06 -0.04 2.12 2.11 1xiuB1 VAL 224 HG13 0.20 0.00 -0.18 -0.04 0.97 0.95 1xiuB1 VAL 224 HG23 0.12 0.02 -0.07 -0.04 0.95 0.98 1xiuB1 ASP 225 H 0.07 0.30 -0.11 -0.55 8.40 8.11 1xiuB1 ASP 225 HA 0.06 0.02 0.46 -0.75 4.63 4.41 1xiuB1 ASP 225 HB2 0.06 -0.02 0.07 -0.04 2.71 2.79 1xiuB1 ASP 225 HB3 0.06 0.10 0.19 -0.04 2.70 3.01 1xiuB1 PRO 226 HA 0.04 0.05 0.52 -0.51 4.44 4.54 1xiuB1 PRO 226 HB2 0.03 0.03 0.04 -0.04 2.28 2.35 1xiuB1 PRO 226 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1xiuB1 PRO 226 HG2 0.08 -0.02 0.18 -0.04 2.03 2.23 1xiuB1 PRO 226 HG3 0.08 -0.07 0.14 -0.04 2.03 2.13 1xiuB1 PRO 226 HD2 0.07 -0.01 0.25 -0.04 3.68 3.95 1xiuB1 PRO 226 HD3 0.06 0.27 0.30 -0.04 3.65 4.24 1xiuB1 LYS 227 H 0.02 0.14 0.09 -0.55 8.42 8.11 1xiuB1 LYS 227 HA 0.03 0.10 0.49 -0.75 4.32 4.19 1xiuB1 LYS 227 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1xiuB1 LYS 227 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1xiuB1 LYS 227 HG2 0.02 -0.05 0.17 -0.04 1.46 1.55 1xiuB1 LYS 227 HG3 0.01 -0.05 0.07 -0.04 1.46 1.44 1xiuB1 LYS 227 HD2 0.03 0.38 0.07 -0.04 1.69 2.13 1xiuB1 LYS 227 HD3 0.02 -0.05 0.03 -0.04 1.68 1.65 1xiuB1 LYS 227 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1xiuB1 LYS 227 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 1xiuB1 ILE 228 H 0.02 0.26 0.14 -0.55 8.25 8.12 1xiuB1 ILE 228 HA -0.10 0.17 0.93 -0.75 4.18 4.42 1xiuB1 ILE 228 HB -0.07 0.04 0.03 -0.04 1.89 1.84 1xiuB1 ILE 228 HG12 -0.08 0.05 -0.43 -0.04 1.49 0.99 1xiuB1 ILE 228 HG13 -0.01 0.13 -0.47 -0.04 1.21 0.81 1xiuB1 ILE 228 HG23 -0.70 -0.03 -0.22 -0.04 0.93 -0.07 1xiuB1 ILE 228 HD13 -0.07 0.05 -0.13 -0.04 0.88 0.69 1xiuB1 ASP 229 H -0.10 0.14 0.14 -0.55 8.40 8.03 1xiuB1 ASP 229 HA 0.02 0.38 1.23 -0.75 4.63 5.51 1xiuB1 ASP 229 HB2 0.01 -0.01 0.11 -0.04 2.71 2.77 1xiuB1 ASP 229 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 1xiuB1 THR 230 H -0.21 0.18 -0.00 -0.55 8.28 7.69 1xiuB1 THR 230 HA 0.04 0.12 0.68 -0.75 4.39 4.48 1xiuB1 THR 230 HB -0.05 -0.04 0.02 -0.04 4.32 4.22 1xiuB1 THR 230 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 1xiuB1 TYR 231 H 0.20 0.14 0.08 -0.55 8.29 8.16 1xiuB1 TYR 231 HA 0.03 0.35 0.86 -0.75 4.56 5.05 1xiuB1 TYR 231 HB2 0.05 -0.06 -0.15 -0.04 3.06 2.86 1xiuB1 TYR 231 HB3 0.09 -0.05 -0.29 -0.04 2.98 2.68 1xiuB1 TYR 231 HD2 0.05 -0.05 -0.50 -0.04 7.15 6.61 1xiuB1 TYR 231 HE2 0.04 0.15 -0.20 -0.04 6.85 6.80 1xiuB1 ILE 232 H 0.17 0.53 0.34 -0.55 8.25 8.74 1xiuB1 ILE 232 HA 0.06 0.14 0.96 -0.75 4.18 4.59 1xiuB1 ILE 232 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1xiuB1 ILE 232 HG12 0.02 0.00 -0.05 -0.04 1.49 1.42 1xiuB1 ILE 232 HG13 0.03 -0.01 -0.42 -0.04 1.21 0.78 1xiuB1 ILE 232 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 1xiuB1 ILE 232 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1xiuB1 ASP 233 H 0.04 0.16 0.14 -0.55 8.40 8.19 1xiuB1 ASP 233 HA 0.21 0.16 0.57 -0.75 4.63 4.80 1xiuB1 ASP 233 HB2 -0.04 0.04 0.07 -0.04 2.71 2.74 1xiuB1 ASP 233 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1xiuB1 ALA 234 H 0.13 0.63 0.33 -0.55 8.40 8.95 1xiuB1 ALA 234 HA 0.04 0.08 0.79 -0.75 4.34 4.49 1xiuB1 ALA 234 HB3 0.04 0.01 -0.01 -0.04 1.41 1.40 1xiuB1 GLN 235 H 0.02 0.16 0.12 -0.55 8.47 8.21 1xiuB1 GLN 235 HA 0.00 0.10 0.82 -0.75 4.36 4.53 1xiuB1 GLN 235 HB2 0.00 -0.01 0.10 -0.04 2.15 2.21 1xiuB1 GLN 235 HB3 -0.00 0.05 0.03 -0.04 2.02 2.05 1xiuB1 GLN 235 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 1xiuB1 GLN 235 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.26 1xiuB1 GLN 235 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1xiuB1 GLN 235 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.59 1xiuB1 LYS 236 H -0.00 -0.03 0.03 -0.55 8.42 7.86 1xiuB1 LYS 236 HA -0.02 0.08 0.36 -0.75 4.32 3.99 1xiuB1 LYS 236 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.75 1xiuB1 LYS 236 HB3 -0.02 -0.08 0.11 -0.04 1.79 1.76 1xiuB1 LYS 236 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1xiuB1 LYS 236 HG3 -0.01 0.02 0.06 -0.04 1.46 1.50 1xiuB1 LYS 236 HD2 0.00 -0.11 0.08 -0.04 1.69 1.62 1xiuB1 LYS 236 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1xiuB1 LYS 236 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1xiuB1 LYS 236 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1xiuB1 ASP 237 H -0.03 0.10 0.06 -0.55 8.40 7.99 1xiuB1 ASP 237 HA -0.06 0.25 0.59 -0.75 4.63 4.66 1xiuB1 PRO 238 HA -0.04 0.02 0.35 -0.51 4.44 4.26 1xiuB1 PRO 238 HB2 -0.10 -0.01 -0.07 -0.04 2.28 2.06 1xiuB1 PRO 238 HB3 -0.09 0.08 0.03 -0.04 2.02 2.00 1xiuB1 PRO 238 HG2 -0.11 -0.04 0.10 -0.04 2.03 1.94 1xiuB1 PRO 238 HG3 -0.13 0.16 -0.08 -0.04 2.03 1.94 1xiuB1 PRO 238 HD2 -0.07 0.02 0.38 -0.04 3.68 3.98 1xiuB1 PRO 238 HD3 -0.06 0.66 0.25 -0.04 3.65 4.46 1xiuB1 VAL 239 H -0.10 0.20 -0.26 -0.55 8.24 7.54 1xiuB1 VAL 239 HA -0.04 0.08 0.26 -0.75 4.13 3.68 1xiuB1 VAL 239 HB -0.22 0.00 0.05 -0.04 2.12 1.91 1xiuB1 VAL 239 HG13 -0.36 0.02 -0.11 -0.04 0.97 0.48 1xiuB1 VAL 239 HG23 -0.15 0.03 0.01 -0.04 0.95 0.80 1xiuB1 THR 240 H -0.07 0.24 -0.23 -0.55 8.28 7.67 1xiuB1 THR 240 HA -0.03 0.05 0.42 -0.75 4.39 4.08 1xiuB1 THR 240 HB -0.03 0.10 0.00 -0.04 4.32 4.35 1xiuB1 THR 240 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1xiuB1 ASN 241 H -0.03 0.24 -0.37 -0.55 8.53 7.83 1xiuB1 ASN 241 HA -0.00 0.04 0.40 -0.75 4.76 4.45 1xiuB1 ASN 241 HB2 -0.02 0.09 0.12 -0.04 2.88 3.02 1xiuB1 ASN 241 HB3 -0.01 -0.04 -0.05 -0.04 2.79 2.65 1xiuB1 ASN 241 HD21 -0.00 -0.06 -0.24 -0.04 7.03 6.68 1xiuB1 ASN 241 HD22 -0.01 0.05 -0.27 -0.04 7.74 7.46 1xiuB1 ILE 242 H -0.02 0.83 -0.03 -0.55 8.25 8.47 1xiuB1 ILE 242 HA -0.06 -0.03 0.35 -0.75 4.18 3.69 1xiuB1 ILE 242 HB 0.00 0.08 0.07 -0.04 1.89 2.01 1xiuB1 ILE 242 HG12 -0.12 -0.04 -0.06 -0.04 1.49 1.23 1xiuB1 ILE 242 HG13 -0.05 0.01 0.03 -0.04 1.21 1.16 1xiuB1 ILE 242 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.71 1xiuB1 ILE 242 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 1xiuB1 CYS 243 H 0.02 0.59 -0.19 -0.55 8.50 8.38 1xiuB1 CYS 243 HA 0.08 0.03 0.44 -0.75 4.58 4.38 1xiuB1 CYS 243 HB2 0.03 0.05 0.18 -0.04 2.97 3.19 1xiuB1 CYS 243 HB3 0.06 -0.13 0.04 -0.04 2.97 2.90 1xiuB1 GLN 244 H 0.02 0.70 -0.10 -0.55 8.47 8.54 1xiuB1 GLN 244 HA 0.04 -0.06 0.47 -0.75 4.36 4.06 1xiuB1 GLN 244 HB2 0.02 0.11 0.14 -0.04 2.15 2.38 1xiuB1 GLN 244 HB3 0.03 -0.03 0.05 -0.04 2.02 2.02 1xiuB1 GLN 244 HG2 0.03 -0.08 0.04 -0.04 2.40 2.35 1xiuB1 GLN 244 HG3 0.02 0.11 0.13 -0.04 2.39 2.61 1xiuB1 GLN 244 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1xiuB1 GLN 244 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.60 1xiuB1 ALA 245 H 0.02 0.66 -0.09 -0.55 8.40 8.44 1xiuB1 ALA 245 HA 0.04 0.02 0.45 -0.75 4.34 4.10 1xiuB1 ALA 245 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 1xiuB1 ALA 246 H 0.05 0.54 -0.26 -0.55 8.40 8.18 1xiuB1 ALA 246 HA 0.10 0.02 0.37 -0.75 4.34 4.08 1xiuB1 ALA 246 HB3 0.14 0.02 0.07 -0.04 1.41 1.60 1xiuB1 ASP 247 H 0.05 0.64 0.00 -0.55 8.40 8.55 1xiuB1 ASP 247 HA -0.03 -0.04 0.41 -0.75 4.63 4.22 1xiuB1 ASP 247 HB2 0.07 0.00 0.15 -0.04 2.71 2.89 1xiuB1 ASP 247 HB3 0.12 0.15 0.15 -0.04 2.70 3.08 1xiuB1 LYS 248 H 0.11 0.57 -0.12 -0.55 8.42 8.42 1xiuB1 LYS 248 HA 0.20 -0.02 0.43 -0.75 4.32 4.17 1xiuB1 LYS 248 HB2 0.06 -0.03 0.12 -0.04 1.87 1.98 1xiuB1 LYS 248 HB3 0.08 0.11 0.21 -0.04 1.79 2.15 1xiuB1 LYS 248 HG2 0.07 0.02 -0.13 -0.04 1.46 1.38 1xiuB1 LYS 248 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 1xiuB1 LYS 248 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1xiuB1 LYS 248 HD3 0.04 -0.07 -0.10 -0.04 1.68 1.51 1xiuB1 LYS 248 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1xiuB1 LYS 248 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1xiuB1 GLN 249 H 0.09 0.59 -0.13 -0.55 8.47 8.48 1xiuB1 GLN 249 HA 0.10 0.01 0.43 -0.75 4.36 4.15 1xiuB1 GLN 249 HB2 0.08 0.09 0.17 -0.04 2.15 2.45 1xiuB1 GLN 249 HB3 0.06 -0.03 -0.01 -0.04 2.02 1.99 1xiuB1 GLN 249 HG2 0.08 0.01 0.06 -0.04 2.40 2.51 1xiuB1 GLN 249 HG3 0.08 -0.02 0.02 -0.04 2.39 2.42 1xiuB1 GLN 249 HE21 0.05 0.16 0.04 -0.04 6.97 7.17 1xiuB1 GLN 249 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1xiuB1 LEU 250 H -0.04 0.68 -0.07 -0.55 8.37 8.39 1xiuB1 LEU 250 HA -0.21 0.01 0.52 -0.75 4.35 3.92 1xiuB1 LEU 250 HB2 -0.51 0.18 0.14 -0.04 1.64 1.40 1xiuB1 LEU 250 HB3 -1.66 -0.04 -0.03 -0.04 1.64 -0.12 1xiuB1 LEU 250 HG -0.28 0.29 0.03 -0.04 1.64 1.64 1xiuB1 LEU 250 HD13 -0.85 -0.04 -0.22 -0.04 0.93 -0.22 1xiuB1 LEU 250 HD23 -0.50 -0.01 -0.03 -0.04 0.89 0.31 1xiuB1 PHE 251 H 0.37 0.38 -0.24 -0.55 8.34 8.29 1xiuB1 PHE 251 HA 0.30 0.03 0.48 -0.75 4.62 4.67 1xiuB1 PHE 251 HB2 0.11 0.17 0.22 -0.04 3.15 3.60 1xiuB1 PHE 251 HB3 0.11 -0.02 0.06 -0.04 3.06 3.17 1xiuB1 PHE 251 HD2 0.11 0.15 0.09 -0.04 7.28 7.59 1xiuB1 PHE 251 HE2 0.04 -0.07 -0.01 -0.04 7.38 7.30 1xiuB1 PHE 251 HZ 0.02 -0.08 0.02 -0.04 7.32 7.23 1xiuB1 THR 252 H 0.23 0.26 0.03 -0.55 8.28 8.26 1xiuB1 THR 252 HA 0.16 0.01 0.44 -0.75 4.39 4.24 1xiuB1 THR 252 HB 0.09 0.04 -0.05 -0.04 4.32 4.36 1xiuB1 THR 252 HG23 0.10 0.03 0.08 -0.04 1.22 1.38 1xiuB1 LEU 253 H 0.08 0.93 -0.12 -0.55 8.37 8.71 1xiuB1 LEU 253 HA 0.09 -0.01 0.33 -0.75 4.35 4.00 1xiuB1 LEU 253 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.59 1xiuB1 LEU 253 HB3 -0.01 0.08 0.14 -0.04 1.64 1.82 1xiuB1 LEU 253 HG 0.13 -0.03 -0.14 -0.04 1.64 1.56 1xiuB1 LEU 253 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 1xiuB1 LEU 253 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1xiuB1 VAL 254 H 0.14 0.49 -0.25 -0.55 8.24 8.07 1xiuB1 VAL 254 HA 0.13 0.01 0.51 -0.75 4.13 4.02 1xiuB1 VAL 254 HB 0.17 0.13 0.18 -0.04 2.12 2.56 1xiuB1 VAL 254 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.95 1xiuB1 VAL 254 HG23 0.18 0.05 0.04 -0.04 0.95 1.18 1xiuB1 GLU 255 H 0.16 0.40 0.03 -0.55 8.60 8.65 1xiuB1 GLU 255 HA 0.09 -0.04 0.45 -0.75 4.29 4.04 1xiuB1 GLU 255 HB2 0.14 0.04 0.18 -0.04 2.09 2.40 1xiuB1 GLU 255 HB3 0.12 0.06 -0.11 -0.04 1.99 2.02 1xiuB1 GLU 255 HG2 0.10 -0.03 0.01 -0.04 2.34 2.38 1xiuB1 GLU 255 HG3 0.08 0.02 -0.01 -0.04 2.34 2.38 1xiuB1 TRP 256 H 0.28 0.80 -0.24 -0.55 7.97 8.26 1xiuB1 TRP 256 HA -0.03 0.02 0.26 -0.75 4.62 4.13 1xiuB1 TRP 256 HB2 -0.02 -0.00 -0.02 -0.04 3.23 3.15 1xiuB1 TRP 256 HB3 -0.05 0.17 0.14 -0.04 3.23 3.44 1xiuB1 TRP 256 HD1 -0.03 0.14 -0.32 -0.04 7.22 6.96 1xiuB1 TRP 256 HE1 -0.06 -0.08 -0.13 -0.04 10.20 9.88 1xiuB1 TRP 256 HE3 -0.18 0.16 -0.04 -0.04 7.59 7.49 1xiuB1 TRP 256 HZ2 -0.10 0.04 -0.08 -0.04 7.44 7.25 1xiuB1 TRP 256 HZ3 -0.28 -0.02 -0.09 -0.04 7.13 6.71 1xiuB1 TRP 256 HH2 -0.19 0.06 -0.51 -0.04 7.19 6.51 1xiuB1 ALA 257 H 0.18 0.56 -0.10 -0.55 8.40 8.50 1xiuB1 ALA 257 HA -1.00 -0.03 0.24 -0.75 4.34 2.80 1xiuB1 ALA 257 HB3 -0.64 -0.01 0.08 -0.04 1.41 0.81 1xiuB1 LYS 258 H -0.01 0.63 0.02 -0.55 8.42 8.51 1xiuB1 LYS 258 HA 0.24 -0.09 0.48 -0.75 4.32 4.19 1xiuB1 LYS 258 HB2 0.06 0.19 0.13 -0.04 1.87 2.20 1xiuB1 LYS 258 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 1xiuB1 LYS 258 HG2 0.13 -0.07 0.06 -0.04 1.46 1.53 1xiuB1 LYS 258 HG3 0.25 -0.04 0.05 -0.04 1.46 1.68 1xiuB1 LYS 258 HD2 0.12 -0.06 -0.03 -0.04 1.69 1.68 1xiuB1 LYS 258 HD3 0.11 0.09 -0.11 -0.04 1.68 1.72 1xiuB1 LYS 258 HE2 0.06 0.03 -0.03 -0.04 2.99 3.02 1xiuB1 LYS 258 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1xiuB1 ARG 259 H -0.21 0.50 -0.55 -0.55 8.46 7.65 1xiuB1 ARG 259 HA -0.09 0.01 0.59 -0.75 4.34 4.11 1xiuB1 ARG 259 HB2 -0.20 0.27 0.11 -0.04 1.90 2.04 1xiuB1 ARG 259 HB3 -0.14 -0.11 0.07 -0.04 1.80 1.57 1xiuB1 ARG 259 HG2 -0.04 -0.08 -0.05 -0.04 1.67 1.46 1xiuB1 ARG 259 HG3 -0.02 0.11 -0.07 -0.04 1.67 1.65 1xiuB1 ARG 259 HD2 -0.01 0.07 -0.06 -0.04 3.22 3.18 1xiuB1 ARG 259 HD3 -0.03 -0.08 -0.07 -0.04 3.22 3.00 1xiuB1 ILE 260 H -0.38 0.66 -0.13 -0.55 8.25 7.85 1xiuB1 ILE 260 HA -0.28 0.07 0.64 -0.75 4.18 3.87 1xiuB1 ILE 260 HB -0.41 0.03 0.16 -0.04 1.89 1.63 1xiuB1 ILE 260 HG12 -1.33 0.16 0.08 -0.04 1.49 0.35 1xiuB1 ILE 260 HG13 -1.36 -0.07 -0.01 -0.04 1.21 -0.28 1xiuB1 ILE 260 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.73 1xiuB1 ILE 260 HD13 -0.99 -0.02 -0.10 -0.04 0.88 -0.27 1xiuB1 PRO 261 HA -0.23 -0.02 0.35 -0.51 4.44 4.03 1xiuB1 PRO 261 HB2 0.00 -0.00 0.12 -0.04 2.28 2.36 1xiuB1 PRO 261 HB3 -0.30 0.06 0.14 -0.04 2.02 1.89 1xiuB1 PRO 261 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.02 1xiuB1 PRO 261 HG3 -0.10 0.04 0.12 -0.04 2.03 2.05 1xiuB1 PRO 261 HD2 -0.06 0.03 0.15 -0.04 3.68 3.76 1xiuB1 PRO 261 HD3 -0.11 0.34 0.18 -0.04 3.65 4.02 1xiuB1 HIS 262 H -0.32 0.12 0.15 -0.55 8.41 7.82 1xiuB1 HIS 262 HA 0.03 -0.05 0.32 -0.75 4.63 4.17 1xiuB1 HIS 262 HB2 -0.02 0.21 0.03 -0.04 3.26 3.43 1xiuB1 HIS 262 HB3 -0.03 -0.05 0.10 -0.04 3.20 3.18 1xiuB1 HIS 262 HD2 -0.05 0.07 -0.17 -0.04 6.97 6.78 1xiuB1 HIS 262 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 1xiuB1 PHE 263 H 0.25 0.79 -0.46 -0.55 8.34 8.37 1xiuB1 PHE 263 HA 0.28 0.01 0.18 -0.75 4.62 4.34 1xiuB1 PHE 263 HB2 -0.02 0.04 0.05 -0.04 3.15 3.18 1xiuB1 PHE 263 HB3 -0.05 0.11 0.08 -0.04 3.06 3.16 1xiuB1 PHE 263 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.04 1xiuB1 PHE 263 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.29 1xiuB1 PHE 263 HZ 0.04 0.09 0.05 -0.04 7.32 7.46 1xiuB1 THR 264 H 0.10 0.17 -0.20 -0.55 8.28 7.79 1xiuB1 THR 264 HA -0.20 0.13 0.35 -0.75 4.39 3.91 1xiuB1 THR 264 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 1xiuB1 THR 264 HG23 0.10 0.02 0.06 -0.04 1.22 1.36 1xiuB1 GLU 265 H 0.02 0.35 -0.59 -0.55 8.60 7.82 1xiuB1 GLU 265 HA -0.01 0.12 0.78 -0.75 4.29 4.41 1xiuB1 GLU 265 HB2 0.06 0.14 0.05 -0.04 2.09 2.30 1xiuB1 GLU 265 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1xiuB1 GLU 265 HG2 0.10 -0.02 0.03 -0.04 2.34 2.41 1xiuB1 GLU 265 HG3 0.03 -0.00 0.04 -0.04 2.34 2.37 1xiuB1 LEU 266 H -0.15 0.44 -0.21 -0.55 8.37 7.91 1xiuB1 LEU 266 HA -0.05 0.10 0.54 -0.75 4.35 4.19 1xiuB1 LEU 266 HB2 -0.26 0.11 0.05 -0.04 1.64 1.50 1xiuB1 LEU 266 HB3 -0.08 -0.10 -0.03 -0.04 1.64 1.39 1xiuB1 LEU 266 HG 0.01 0.21 0.02 -0.04 1.64 1.84 1xiuB1 LEU 266 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.90 1xiuB1 LEU 266 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1xiuB1 PRO 267 HA -0.03 0.07 0.54 -0.51 4.44 4.51 1xiuB1 PRO 267 HB2 -0.02 -0.18 0.16 -0.04 2.28 2.20 1xiuB1 PRO 267 HB3 -0.02 0.09 0.17 -0.04 2.02 2.22 1xiuB1 PRO 267 HG2 -0.01 -0.16 0.18 -0.04 2.03 1.99 1xiuB1 PRO 267 HG3 -0.02 0.11 0.14 -0.04 2.03 2.23 1xiuB1 PRO 267 HD2 -0.03 0.06 0.26 -0.04 3.68 3.93 1xiuB1 PRO 267 HD3 -0.03 0.24 0.22 -0.04 3.65 4.03 1xiuB1 LEU 268 H -0.04 0.18 0.26 -0.55 8.37 8.23 1xiuB1 LEU 268 HA -0.07 0.14 0.56 -0.75 4.35 4.22 1xiuB1 LEU 268 HB2 -0.03 0.10 0.17 -0.04 1.64 1.85 1xiuB1 LEU 268 HB3 -0.02 -0.05 0.13 -0.04 1.64 1.66 1xiuB1 LEU 268 HG -0.00 -0.04 -0.24 -0.04 1.64 1.32 1xiuB1 LEU 268 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1xiuB1 LEU 268 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1xiuB1 GLU 269 H -0.01 0.09 -0.21 -0.55 8.60 7.92 1xiuB1 GLU 269 HA 0.01 0.12 0.44 -0.75 4.29 4.10 1xiuB1 ASP 270 H -0.02 0.34 -0.37 -0.55 8.40 7.80 1xiuB1 ASP 270 HA 0.03 0.12 0.71 -0.75 4.63 4.73 1xiuB1 ASP 270 HB2 -0.03 0.28 0.11 -0.04 2.71 3.03 1xiuB1 ASP 270 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1xiuB1 GLN 271 H -0.08 0.32 -0.10 -0.55 8.47 8.06 1xiuB1 GLN 271 HA -0.10 0.07 0.44 -0.75 4.36 4.02 1xiuB1 GLN 271 HB2 -0.07 0.08 0.15 -0.04 2.15 2.27 1xiuB1 GLN 271 HB3 -0.13 -0.01 0.03 -0.04 2.02 1.87 1xiuB1 GLN 271 HG2 -0.92 0.08 0.00 -0.04 2.40 1.52 1xiuB1 GLN 271 HG3 -0.26 0.05 -0.08 -0.04 2.39 2.06 1xiuB1 GLN 271 HE21 -0.14 0.06 0.05 -0.04 6.97 6.90 1xiuB1 GLN 271 HE22 -0.22 0.18 -0.07 -0.04 7.69 7.54 1xiuB1 VAL 272 H 0.04 0.37 -0.22 -0.55 8.24 7.87 1xiuB1 VAL 272 HA 0.11 0.03 0.31 -0.75 4.13 3.83 1xiuB1 VAL 272 HB 0.05 0.11 0.10 -0.04 2.12 2.34 1xiuB1 VAL 272 HG13 0.06 0.00 -0.08 -0.04 0.97 0.91 1xiuB1 VAL 272 HG23 0.04 0.07 0.05 -0.04 0.95 1.07 1xiuB1 ILE 273 H 0.07 0.22 -0.36 -0.55 8.25 7.62 1xiuB1 ILE 273 HA 0.08 0.08 0.31 -0.75 4.18 3.89 1xiuB1 ILE 273 HB 0.06 -0.05 0.15 -0.04 1.89 2.00 1xiuB1 ILE 273 HG12 0.05 0.03 0.01 -0.04 1.49 1.54 1xiuB1 ILE 273 HG13 0.04 -0.01 0.04 -0.04 1.21 1.25 1xiuB1 ILE 273 HG23 0.06 0.01 -0.19 -0.04 0.93 0.77 1xiuB1 ILE 273 HD13 0.03 -0.05 -0.17 -0.04 0.88 0.65 1xiuB1 LEU 274 H 0.14 0.59 -0.12 -0.55 8.37 8.43 1xiuB1 LEU 274 HA 0.12 0.04 0.49 -0.75 4.35 4.24 1xiuB1 LEU 274 HB2 0.34 0.02 0.18 -0.04 1.64 2.14 1xiuB1 LEU 274 HB3 0.19 0.14 0.13 -0.04 1.64 2.05 1xiuB1 LEU 274 HG 0.15 0.18 0.15 -0.04 1.64 2.07 1xiuB1 LEU 274 HD13 0.29 -0.03 -0.06 -0.04 0.93 1.10 1xiuB1 LEU 274 HD23 0.13 -0.05 0.06 -0.04 0.89 0.99 1xiuB1 LEU 275 H 0.22 0.67 -0.05 -0.55 8.37 8.66 1xiuB1 LEU 275 HA 0.14 -0.02 0.33 -0.75 4.35 4.04 1xiuB1 LEU 275 HB2 0.18 0.11 0.14 -0.04 1.64 2.03 1xiuB1 LEU 275 HB3 0.14 -0.07 0.02 -0.04 1.64 1.69 1xiuB1 LEU 275 HG 0.23 0.03 0.06 -0.04 1.64 1.92 1xiuB1 LEU 275 HD13 0.24 -0.02 -0.03 -0.04 0.93 1.08 1xiuB1 LEU 275 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1xiuB1 ARG 276 H 0.15 0.57 -0.27 -0.55 8.46 8.35 1xiuB1 ARG 276 HA 0.29 -0.05 0.35 -0.75 4.34 4.18 1xiuB1 ALA 277 H 0.12 0.41 -0.26 -0.55 8.40 8.12 1xiuB1 ALA 277 HA 0.05 0.11 0.54 -0.75 4.34 4.29 1xiuB1 ALA 277 HB3 0.04 -0.01 0.15 -0.04 1.41 1.56 1xiuB1 GLY 278 H 0.09 0.48 -0.08 -0.55 8.43 8.37 1xiuB1 GLY 278 HA2 -0.09 0.06 0.51 -0.51 4.01 3.98 1xiuB1 GLY 278 HA3 -0.01 0.10 0.21 -0.51 4.01 3.81 1xiuB1 TRP 279 H 0.20 0.51 -0.10 -0.55 7.97 8.04 1xiuB1 TRP 279 HA -0.09 -0.00 0.20 -0.75 4.62 3.98 1xiuB1 TRP 279 HB2 -0.13 -0.10 0.04 -0.04 3.23 3.01 1xiuB1 TRP 279 HB3 -0.08 0.26 0.15 -0.04 3.23 3.52 1xiuB1 TRP 279 HD1 -0.03 0.28 0.10 -0.04 7.22 7.53 1xiuB1 TRP 279 HE1 -0.02 0.13 -0.02 -0.04 10.20 10.25 1xiuB1 TRP 279 HE3 -0.08 -0.05 -0.27 -0.04 7.59 7.14 1xiuB1 TRP 279 HZ2 0.01 0.06 -0.10 -0.04 7.44 7.36 1xiuB1 TRP 279 HZ3 -0.01 -0.07 -0.11 -0.04 7.13 6.90 1xiuB1 TRP 279 HH2 0.03 -0.03 -0.08 -0.04 7.19 7.06 1xiuB1 ASN 280 H -1.45 0.24 -0.28 -0.55 8.53 6.49 1xiuB1 ASN 280 HA -1.04 0.03 0.17 -0.75 4.76 3.16 1xiuB1 ASN 280 HB2 -0.70 -0.03 0.04 -0.04 2.88 2.15 1xiuB1 ASN 280 HB3 -2.04 0.04 0.03 -0.04 2.79 0.77 1xiuB1 ASN 280 HD21 -0.28 0.01 -0.21 -0.04 7.03 6.51 1xiuB1 ASN 280 HD22 -0.33 0.16 -0.03 -0.04 7.74 7.49 1xiuB1 GLU 281 H -0.35 0.24 -0.14 -0.55 8.60 7.80 1xiuB1 GLU 281 HA -0.22 0.01 0.39 -0.75 4.29 3.71 1xiuB1 GLU 281 HB2 -0.17 0.11 0.06 -0.04 2.09 2.05 1xiuB1 GLU 281 HB3 -0.16 -0.02 -0.11 -0.04 1.99 1.67 1xiuB1 GLU 281 HG2 -0.15 0.09 -0.12 -0.04 2.34 2.11 1xiuB1 GLU 281 HG3 -0.20 -0.07 0.00 -0.04 2.34 2.03 1xiuB1 LEU 282 H -0.19 0.77 -0.05 -0.55 8.37 8.35 1xiuB1 LEU 282 HA -0.25 -0.00 0.46 -0.75 4.35 3.80 1xiuB1 LEU 282 HB2 -0.12 0.19 0.02 -0.04 1.64 1.70 1xiuB1 LEU 282 HB3 -0.26 -0.05 -0.09 -0.04 1.64 1.20 1xiuB1 LEU 282 HG -0.41 -0.03 -0.06 -0.04 1.64 1.10 1xiuB1 LEU 282 HD13 -0.14 -0.00 -0.02 -0.04 0.93 0.72 1xiuB1 LEU 282 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.61 1xiuB1 LEU 283 H -0.12 0.61 -0.27 -0.55 8.37 8.04 1xiuB1 LEU 283 HA -0.07 0.05 0.32 -0.75 4.35 3.91 1xiuB1 LEU 283 HB2 0.09 0.12 0.13 -0.04 1.64 1.93 1xiuB1 LEU 283 HB3 0.19 -0.11 -0.04 -0.04 1.64 1.63 1xiuB1 LEU 283 HG 0.22 0.18 -0.02 -0.04 1.64 1.98 1xiuB1 LEU 283 HD13 0.30 -0.03 -0.06 -0.04 0.93 1.11 1xiuB1 LEU 283 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 1xiuB1 ILE 284 H -0.16 0.63 0.05 -0.55 8.25 8.22 1xiuB1 ILE 284 HA -0.96 -0.06 0.49 -0.75 4.18 2.90 1xiuB1 ILE 284 HB -0.25 0.10 0.17 -0.04 1.89 1.87 1xiuB1 ILE 284 HG12 0.07 -0.10 -0.00 -0.04 1.49 1.42 1xiuB1 ILE 284 HG13 -0.02 0.05 0.10 -0.04 1.21 1.30 1xiuB1 ILE 284 HG23 -0.38 -0.02 -0.12 -0.04 0.93 0.36 1xiuB1 ILE 284 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 1xiuB1 ALA 285 H -0.28 0.59 -0.42 -0.55 8.40 7.75 1xiuB1 ALA 285 HA -0.27 -0.01 0.20 -0.75 4.34 3.51 1xiuB1 ALA 285 HB3 -0.20 0.03 0.05 -0.04 1.41 1.24 1xiuB1 GLY 286 H -0.24 0.42 -0.27 -0.55 8.43 7.80 1xiuB1 GLY 286 HA2 -0.13 -0.00 0.22 -0.51 4.01 3.58 1xiuB1 GLY 286 HA3 -0.12 0.07 0.33 -0.51 4.01 3.79 1xiuB1 PHE 287 H -0.19 0.49 -0.06 -0.55 8.34 8.03 1xiuB1 PHE 287 HA -0.01 0.10 0.42 -0.75 4.62 4.38 1xiuB1 PHE 287 HB2 -0.02 0.06 0.06 -0.04 3.15 3.20 1xiuB1 PHE 287 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.04 1xiuB1 PHE 287 HD2 -0.06 -0.01 -0.33 -0.04 7.28 6.84 1xiuB1 PHE 287 HE2 -0.11 -0.04 -0.12 -0.04 7.38 7.07 1xiuB1 PHE 287 HZ -0.09 -0.03 -0.06 -0.04 7.32 7.10 1xiuB1 SER 288 H -0.61 0.55 -0.22 -0.55 8.46 7.64 1xiuB1 SER 288 HA -0.09 -0.04 0.36 -0.75 4.49 3.97 1xiuB1 SER 288 HB2 -0.24 0.13 0.04 -0.04 3.95 3.85 1xiuB1 SER 288 HB3 -0.17 -0.11 -0.07 -0.04 3.93 3.53 1xiuB1 HIS 289 H -0.02 0.45 -0.34 -0.55 8.41 7.96 1xiuB1 HIS 289 HA -0.06 0.07 0.40 -0.75 4.63 4.29 1xiuB1 HIS 289 HB2 -0.09 0.03 0.05 -0.04 3.26 3.21 1xiuB1 HIS 289 HB3 -0.06 0.11 0.09 -0.04 3.20 3.30 1xiuB1 HIS 289 HD2 -0.03 -0.04 -0.07 -0.04 6.97 6.78 1xiuB1 HIS 289 HE1 0.02 -0.08 -0.12 -0.04 7.75 7.53 1xiuB1 ARG 290 H 0.10 0.51 0.05 -0.55 8.46 8.56 1xiuB1 ARG 290 HA 0.04 0.03 0.51 -0.75 4.34 4.17 1xiuB1 ARG 290 HB2 0.11 0.03 0.15 -0.04 1.90 2.15 1xiuB1 ARG 290 HB3 0.10 0.06 0.16 -0.04 1.80 2.08 1xiuB1 ARG 290 HG2 0.07 -0.06 -0.19 -0.04 1.67 1.45 1xiuB1 ARG 290 HG3 0.11 -0.03 0.05 -0.04 1.67 1.77 1xiuB1 ARG 290 HD2 0.22 -0.01 -0.08 -0.04 3.22 3.32 1xiuB1 ARG 290 HD3 0.13 0.02 0.01 -0.04 3.22 3.33 1xiuB1 SER 291 H 0.01 0.39 -0.67 -0.55 8.46 7.64 1xiuB1 SER 291 HA -0.06 -0.03 0.29 -0.75 4.49 3.93 1xiuB1 SER 291 HB2 -0.00 0.20 0.14 -0.04 3.95 4.24 1xiuB1 SER 291 HB3 -0.04 0.01 0.17 -0.04 3.93 4.03 1xiuB1 ILE 292 H -0.14 0.47 -0.42 -0.55 8.25 7.61 1xiuB1 ILE 292 HA -0.08 -0.00 0.50 -0.75 4.18 3.84 1xiuB1 ILE 292 HB -0.10 -0.07 0.10 -0.04 1.89 1.78 1xiuB1 ILE 292 HG12 -0.21 0.10 0.06 -0.04 1.49 1.40 1xiuB1 ILE 292 HG13 -0.10 -0.02 -0.25 -0.04 1.21 0.80 1xiuB1 ILE 292 HG23 -0.22 0.06 0.06 -0.04 0.93 0.79 1xiuB1 ILE 292 HD13 -0.26 -0.02 -0.02 -0.04 0.88 0.54 1xiuB1 MET 293 H -0.07 0.30 -0.23 -0.55 8.47 7.93 1xiuB1 MET 293 HA -0.02 0.03 0.39 -0.75 4.52 4.17 1xiuB1 MET 293 HB2 -0.02 0.24 0.13 -0.04 2.15 2.46 1xiuB1 MET 293 HB3 -0.01 -0.07 -0.09 -0.04 2.03 1.82 1xiuB1 MET 293 HG2 0.04 -0.00 0.03 -0.04 2.63 2.66 1xiuB1 MET 293 HG3 0.02 -0.05 0.06 -0.04 2.56 2.56 1xiuB1 MET 293 HE3 -0.00 0.02 0.03 -0.04 2.10 2.10 1xiuB1 ALA 294 H -0.04 0.50 -0.42 -0.55 8.40 7.90 1xiuB1 ALA 294 HA 0.03 0.13 0.83 -0.75 4.34 4.57 1xiuB1 ALA 294 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.35 1xiuB1 LYS 295 H 0.12 0.21 0.13 -0.55 8.42 8.33 1xiuB1 LYS 295 HA 0.03 0.22 0.80 -0.75 4.32 4.61 1xiuB1 LYS 295 HB2 0.04 0.12 -0.08 -0.04 1.87 1.90 1xiuB1 LYS 295 HB3 0.08 -0.06 0.07 -0.04 1.79 1.83 1xiuB1 LYS 295 HG2 0.05 -0.08 -0.02 -0.04 1.46 1.37 1xiuB1 LYS 295 HG3 0.03 0.07 0.04 -0.04 1.46 1.55 1xiuB1 LYS 295 HD2 0.07 -0.04 -0.07 -0.04 1.69 1.61 1xiuB1 LYS 295 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1xiuB1 LYS 295 HE2 0.03 0.05 -0.02 -0.04 2.99 3.00 1xiuB1 LYS 295 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1xiuB1 ASP 296 H 0.02 0.21 0.10 -0.55 8.40 8.18 1xiuB1 ASP 296 HA -0.01 0.05 0.30 -0.75 4.63 4.22 1xiuB1 ASP 296 HB2 0.09 0.09 -0.10 -0.04 2.71 2.75 1xiuB1 ASP 296 HB3 -0.12 -0.15 0.28 -0.04 2.70 2.67 1xiuB1 GLY 297 H 0.02 0.20 -0.52 -0.55 8.43 7.58 1xiuB1 GLY 297 HA2 0.05 0.07 0.84 -0.51 4.01 4.45 1xiuB1 GLY 297 HA3 -0.23 -0.01 0.23 -0.51 4.01 3.49 1xiuB1 ILE 298 H -0.05 0.48 0.27 -0.55 8.25 8.40 1xiuB1 ILE 298 HA -0.10 0.33 0.92 -0.75 4.18 4.58 1xiuB1 ILE 298 HB -0.09 0.06 -0.07 -0.04 1.89 1.75 1xiuB1 ILE 298 HG12 0.08 0.01 0.06 -0.04 1.49 1.60 1xiuB1 ILE 298 HG13 -0.15 -0.05 -0.32 -0.04 1.21 0.64 1xiuB1 ILE 298 HG23 -0.27 0.01 -0.18 -0.04 0.93 0.46 1xiuB1 ILE 298 HD13 -0.33 -0.00 -0.12 -0.04 0.88 0.38 1xiuB1 LEU 299 H -0.06 0.29 0.05 -0.55 8.37 8.10 1xiuB1 LEU 299 HA -0.18 0.17 0.87 -0.75 4.35 4.45 1xiuB1 LEU 299 HB2 -0.11 0.03 -0.04 -0.04 1.64 1.47 1xiuB1 LEU 299 HB3 -0.52 0.09 -0.11 -0.04 1.64 1.05 1xiuB1 LEU 299 HG -0.19 -0.12 -0.31 -0.04 1.64 0.98 1xiuB1 LEU 299 HD13 -0.25 0.07 -0.21 -0.04 0.93 0.49 1xiuB1 LEU 299 HD23 -0.68 -0.00 -0.24 -0.04 0.89 -0.07 1xiuB1 LEU 300 H 0.05 0.66 0.26 -0.55 8.37 8.79 1xiuB1 LEU 300 HA -0.02 0.11 0.47 -0.75 4.35 4.16 1xiuB1 LEU 300 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 1xiuB1 LEU 300 HB3 0.02 -0.14 0.06 -0.04 1.64 1.54 1xiuB1 LEU 300 HG -0.11 0.02 -0.07 -0.04 1.64 1.44 1xiuB1 LEU 300 HD13 -0.16 0.05 -0.30 -0.04 0.93 0.48 1xiuB1 LEU 300 HD23 -0.03 0.01 -0.25 -0.04 0.89 0.58 1xiuB1 ALA 301 H 0.07 0.16 0.16 -0.55 8.40 8.23 1xiuB1 ALA 301 HA 0.11 0.20 0.46 -0.75 4.34 4.35 1xiuB1 ALA 301 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1xiuB1 THR 302 H 0.06 -0.07 -0.43 -0.55 8.28 7.30 1xiuB1 THR 302 HA 0.03 0.24 0.65 -0.75 4.39 4.55 1xiuB1 THR 302 HB 0.03 0.05 0.11 -0.04 4.32 4.46 1xiuB1 THR 302 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1xiuB1 GLY 303 H 0.12 0.43 -0.38 -0.55 8.43 8.05 1xiuB1 GLY 303 HA2 -0.18 0.08 0.18 -0.51 4.01 3.59 1xiuB1 GLY 303 HA3 -0.05 0.15 0.42 -0.51 4.01 4.01 1xiuB1 LEU 304 H 0.15 -0.06 -0.19 -0.55 8.37 7.72 1xiuB1 LEU 304 HA 0.17 0.27 0.87 -0.75 4.35 4.90 1xiuB1 LEU 304 HB2 0.06 -0.13 -0.05 -0.04 1.64 1.49 1xiuB1 LEU 304 HB3 0.07 0.04 -0.02 -0.04 1.64 1.69 1xiuB1 LEU 304 HG 0.06 0.04 -0.32 -0.04 1.64 1.38 1xiuB1 LEU 304 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1xiuB1 LEU 304 HD23 0.06 0.03 -0.11 -0.04 0.89 0.82 1xiuB1 HIS 305 H 0.20 0.61 0.26 -0.55 8.41 8.93 1xiuB1 HIS 305 HA -0.04 0.29 0.86 -0.75 4.63 4.99 1xiuB1 HIS 305 HB2 -0.06 0.06 -0.19 -0.04 3.26 3.04 1xiuB1 HIS 305 HB3 0.05 -0.09 -0.17 -0.04 3.20 2.96 1xiuB1 HIS 305 HD2 -0.09 0.06 -0.21 -0.04 6.97 6.68 1xiuB1 HIS 305 HE1 0.27 -0.08 -0.16 -0.04 7.75 7.74 1xiuB1 VAL 306 H -0.27 0.70 0.27 -0.55 8.24 8.39 1xiuB1 VAL 306 HA -0.01 0.19 1.08 -0.75 4.13 4.63 1xiuB1 VAL 306 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 1xiuB1 VAL 306 HG13 -0.16 0.04 -0.14 -0.04 0.97 0.67 1xiuB1 VAL 306 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.76 1xiuB1 HIS 307 H 0.10 0.18 0.15 -0.55 8.41 8.29 1xiuB1 HIS 307 HA 0.01 0.24 0.62 -0.75 4.63 4.74 1xiuB1 HIS 307 HB2 0.20 0.07 0.08 -0.04 3.26 3.57 1xiuB1 HIS 307 HB3 0.02 -0.16 0.06 -0.04 3.20 3.08 1xiuB1 HIS 307 HD2 0.25 0.09 -0.02 -0.04 6.97 7.25 1xiuB1 HIS 307 HE1 0.04 0.04 0.06 -0.04 7.75 7.85 1xiuB1 ARG 308 H -0.69 0.67 0.38 -0.55 8.46 8.27 1xiuB1 ARG 308 HA -0.72 0.06 0.39 -0.75 4.34 3.32 1xiuB1 ARG 308 HB2 0.16 -0.03 0.06 -0.04 1.90 2.05 1xiuB1 ARG 308 HB3 0.16 0.18 0.15 -0.04 1.80 2.24 1xiuB1 ARG 308 HG2 -0.51 0.05 0.21 -0.04 1.67 1.38 1xiuB1 ARG 308 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.50 1xiuB1 ARG 308 HD2 0.02 0.02 0.08 -0.04 3.22 3.30 1xiuB1 ARG 308 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1xiuB1 SER 309 H 0.29 0.17 -0.08 -0.55 8.46 8.29 1xiuB1 SER 309 HA 0.10 0.08 0.42 -0.75 4.49 4.34 1xiuB1 SER 309 HB2 0.08 0.06 0.05 -0.04 3.95 4.09 1xiuB1 SER 309 HB3 0.21 0.05 0.11 -0.04 3.93 4.27 1xiuB1 SER 310 H 0.04 0.13 -0.31 -0.55 8.46 7.78 1xiuB1 SER 310 HA -0.03 0.10 0.49 -0.75 4.49 4.30 1xiuB1 SER 310 HB2 -0.00 0.01 0.16 -0.04 3.95 4.07 1xiuB1 SER 310 HB3 0.01 -0.04 0.16 -0.04 3.93 4.01 1xiuB1 ALA 311 H -0.42 0.32 -0.14 -0.55 8.40 7.61 1xiuB1 ALA 311 HA -0.34 0.04 0.55 -0.75 4.34 3.84 1xiuB1 ALA 311 HB3 -1.10 0.04 -0.02 -0.04 1.41 0.28 1xiuB1 HIS 312 H -0.10 0.57 -0.16 -0.55 8.41 8.18 1xiuB1 HIS 312 HA -0.07 -0.18 0.47 -0.75 4.63 4.10 1xiuB1 HIS 312 HB2 -0.06 0.08 0.22 -0.04 3.26 3.47 1xiuB1 HIS 312 HB3 -0.03 0.04 0.05 -0.04 3.20 3.21 1xiuB1 HIS 312 HD2 -0.05 0.12 -0.07 -0.04 6.97 6.93 1xiuB1 HIS 312 HE1 0.02 0.02 -0.18 -0.04 7.75 7.56 1xiuB1 GLN 313 H 0.02 0.70 0.09 -0.55 8.47 8.74 1xiuB1 GLN 313 HA 0.02 0.00 0.39 -0.75 4.36 4.01 1xiuB1 GLN 313 HB2 -0.00 0.10 0.21 -0.04 2.15 2.41 1xiuB1 GLN 313 HB3 -0.03 0.08 0.00 -0.04 2.02 2.04 1xiuB1 GLN 313 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.37 1xiuB1 GLN 313 HG3 0.00 -0.03 0.09 -0.04 2.39 2.41 1xiuB1 GLN 313 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1xiuB1 GLN 313 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1xiuB1 ALA 314 H -0.08 0.33 -0.53 -0.55 8.40 7.58 1xiuB1 ALA 314 HA -0.04 0.09 0.55 -0.75 4.34 4.19 1xiuB1 ALA 314 HB3 -0.09 -0.01 0.16 -0.04 1.41 1.43 1xiuB1 GLY 315 H -0.03 0.51 -0.51 -0.55 8.43 7.86 1xiuB1 GLY 315 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 1xiuB1 GLY 315 HA3 0.02 0.05 0.42 -0.51 4.01 3.99 1xiuB1 VAL 316 H -0.12 0.43 -0.24 -0.55 8.24 7.75 1xiuB1 VAL 316 HA -0.15 0.21 0.85 -0.75 4.13 4.28 1xiuB1 VAL 316 HB -0.16 -0.10 0.17 -0.04 2.12 1.99 1xiuB1 VAL 316 HG13 -0.06 0.05 -0.05 -0.04 0.97 0.87 1xiuB1 VAL 316 HG23 -0.12 0.00 -0.11 -0.04 0.95 0.68 1xiuB1 GLY 317 H -0.23 0.23 -0.20 -0.55 8.43 7.68 1xiuB1 GLY 317 HA2 -0.65 0.04 0.20 -0.51 4.01 3.09 1xiuB1 GLY 317 HA3 -1.41 0.09 0.19 -0.51 4.01 2.37 1xiuB1 THR 318 H -0.07 0.18 -0.26 -0.55 8.28 7.58 1xiuB1 THR 318 HA 0.06 0.10 0.25 -0.75 4.39 4.05 1xiuB1 THR 318 HB 0.04 0.02 0.05 -0.04 4.32 4.40 1xiuB1 THR 318 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1xiuB1 ILE 319 H 0.02 0.15 -0.16 -0.55 8.25 7.71 1xiuB1 ILE 319 HA 0.04 0.11 0.39 -0.75 4.18 3.97 1xiuB1 ILE 319 HB 0.16 0.03 0.04 -0.04 1.89 2.08 1xiuB1 ILE 319 HG12 0.13 0.05 -0.12 -0.04 1.49 1.51 1xiuB1 ILE 319 HG13 0.06 -0.00 -0.11 -0.04 1.21 1.12 1xiuB1 ILE 319 HG23 -0.06 0.02 -0.05 -0.04 0.93 0.80 1xiuB1 ILE 319 HD13 0.02 -0.00 0.06 -0.04 0.88 0.92 1xiuB1 PHE 320 H 0.10 0.35 -0.36 -0.55 8.34 7.88 1xiuB1 PHE 320 HA -0.03 0.04 0.43 -0.75 4.62 4.31 1xiuB1 PHE 320 HB2 -0.15 0.21 0.10 -0.04 3.15 3.27 1xiuB1 PHE 320 HB3 -0.16 0.13 0.07 -0.04 3.06 3.06 1xiuB1 PHE 320 HD2 -0.08 0.02 -0.13 -0.04 7.28 7.05 1xiuB1 PHE 320 HE2 -0.15 0.01 -0.13 -0.04 7.38 7.07 1xiuB1 PHE 320 HZ -0.18 0.15 -0.11 -0.04 7.32 7.14 1xiuB1 ASP 321 H 0.10 0.55 -0.19 -0.55 8.40 8.32 1xiuB1 ASP 321 HA 0.08 0.01 0.40 -0.75 4.63 4.37 1xiuB1 ASP 321 HB2 0.11 0.12 0.12 -0.04 2.71 3.02 1xiuB1 ASP 321 HB3 0.08 -0.04 0.03 -0.04 2.70 2.73 1xiuB1 ARG 322 H 0.01 0.39 -0.40 -0.55 8.46 7.91 1xiuB1 ARG 322 HA -0.02 0.02 0.46 -0.75 4.34 4.05 1xiuB1 ARG 322 HB2 -0.00 0.12 0.20 -0.04 1.90 2.18 1xiuB1 ARG 322 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 1xiuB1 ARG 322 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 1xiuB1 ARG 322 HG3 0.01 0.13 -0.00 -0.04 1.67 1.77 1xiuB1 ARG 322 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.11 1xiuB1 ARG 322 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1xiuB1 VAL 323 H -0.09 0.43 -0.24 -0.55 8.24 7.79 1xiuB1 VAL 323 HA -0.10 0.05 0.32 -0.75 4.13 3.64 1xiuB1 VAL 323 HB -0.26 0.17 0.09 -0.04 2.12 2.07 1xiuB1 VAL 323 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.72 1xiuB1 VAL 323 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 1xiuB1 LEU 324 H -0.11 0.26 -0.47 -0.55 8.37 7.50 1xiuB1 LEU 324 HA -0.12 0.07 0.39 -0.75 4.35 3.93 1xiuB1 LEU 324 HB2 -0.04 0.07 0.15 -0.04 1.64 1.77 1xiuB1 LEU 324 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.51 1xiuB1 LEU 324 HG -0.27 0.24 -0.04 -0.04 1.64 1.53 1xiuB1 LEU 324 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.84 1xiuB1 LEU 324 HD23 -0.20 -0.02 -0.20 -0.04 0.89 0.42 1xiuB1 THR 325 H -0.04 0.52 -0.05 -0.55 8.28 8.16 1xiuB1 THR 325 HA -0.03 0.07 0.43 -0.75 4.39 4.10 1xiuB1 THR 325 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 1xiuB1 THR 325 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 1xiuB1 GLU 326 H -0.05 0.44 0.04 -0.55 8.60 8.49 1xiuB1 GLU 326 HA -0.04 0.10 0.45 -0.75 4.29 4.04 1xiuB1 GLU 326 HB2 -0.06 0.16 0.08 -0.04 2.09 2.23 1xiuB1 GLU 326 HB3 -0.05 -0.04 0.09 -0.04 1.99 1.94 1xiuB1 GLU 326 HG2 -0.03 0.00 0.01 -0.04 2.34 2.28 1xiuB1 GLU 326 HG3 -0.03 -0.07 0.09 -0.04 2.34 2.29 1xiuB1 LEU 327 H -0.08 0.17 -0.47 -0.55 8.37 7.45 1xiuB1 LEU 327 HA -0.08 0.24 0.99 -0.75 4.35 4.75 1xiuB1 LEU 327 HB2 -0.12 0.11 0.14 -0.04 1.64 1.72 1xiuB1 LEU 327 HB3 -0.13 0.01 -0.07 -0.04 1.64 1.40 1xiuB1 LEU 327 HG -0.14 0.01 -0.09 -0.04 1.64 1.37 1xiuB1 LEU 327 HD13 -0.09 -0.01 -0.24 -0.04 0.93 0.54 1xiuB1 LEU 327 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.53 1xiuB1 VAL 328 H -0.10 0.58 0.22 -0.55 8.24 8.38 1xiuB1 VAL 328 HA -0.08 0.11 0.33 -0.75 4.13 3.73 1xiuB1 VAL 328 HB -0.08 -0.03 0.25 -0.04 2.12 2.21 1xiuB1 VAL 328 HG13 -0.07 0.02 -0.19 -0.04 0.97 0.70 1xiuB1 VAL 328 HG23 -0.09 0.09 0.07 -0.04 0.95 0.97 1xiuB1 ALA 329 H -0.06 0.80 0.10 -0.55 8.40 8.70 1xiuB1 ALA 329 HA -0.04 0.02 0.39 -0.75 4.34 3.97 1xiuB1 ALA 329 HB3 -0.03 0.01 0.15 -0.04 1.41 1.51 1xiuB1 LYS 330 H -0.04 0.19 -0.47 -0.55 8.42 7.53 1xiuB1 LYS 330 HA -0.03 0.00 0.39 -0.75 4.32 3.92 1xiuB1 LYS 330 HB2 -0.04 0.16 -0.06 -0.04 1.87 1.88 1xiuB1 LYS 330 HB3 -0.04 -0.03 -0.04 -0.04 1.79 1.65 1xiuB1 LYS 330 HG2 -0.03 -0.08 -0.06 -0.04 1.46 1.24 1xiuB1 LYS 330 HG3 -0.04 0.15 -0.04 -0.04 1.46 1.50 1xiuB1 LYS 330 HD2 -0.04 0.08 0.01 -0.04 1.69 1.70 1xiuB1 LYS 330 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1xiuB1 LYS 330 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1xiuB1 LYS 330 HE3 -0.03 0.09 -0.02 -0.04 2.99 2.99 1xiuB1 MET 331 H -0.04 0.66 -0.12 -0.55 8.47 8.43 1xiuB1 MET 331 HA -0.00 -0.03 0.40 -0.75 4.52 4.13 1xiuB1 MET 331 HB2 -0.04 0.16 0.15 -0.04 2.15 2.38 1xiuB1 MET 331 HB3 0.04 -0.06 0.01 -0.04 2.03 1.99 1xiuB1 MET 331 HG2 0.02 -0.09 -0.02 -0.04 2.63 2.50 1xiuB1 MET 331 HG3 -0.03 0.21 0.03 -0.04 2.56 2.72 1xiuB1 MET 331 HE3 -0.07 -0.00 -0.06 -0.04 2.10 1.93 1xiuB1 ARG 332 H -0.05 0.57 -0.14 -0.55 8.46 8.29 1xiuB1 ARG 332 HA -0.05 0.03 0.49 -0.75 4.34 4.05 1xiuB1 ARG 332 HB2 -0.06 0.00 0.16 -0.04 1.90 1.97 1xiuB1 ARG 332 HB3 -0.04 0.04 0.21 -0.04 1.80 1.97 1xiuB1 ARG 332 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 1xiuB1 ARG 332 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 1xiuB1 ARG 332 HD2 -0.02 -0.10 0.01 -0.04 3.22 3.08 1xiuB1 ARG 332 HD3 -0.03 0.39 0.11 -0.04 3.22 3.65 1xiuB1 ASP 333 H -0.03 0.70 0.04 -0.55 8.40 8.57 1xiuB1 ASP 333 HA -0.01 -0.00 0.32 -0.75 4.63 4.17 1xiuB1 MET 334 H -0.03 0.47 -0.31 -0.55 8.47 8.06 1xiuB1 MET 334 HA -0.04 0.12 0.63 -0.75 4.52 4.47 1xiuB1 MET 334 HB2 -0.07 -0.08 0.05 -0.04 2.15 2.01 1xiuB1 MET 334 HB3 -0.04 -0.03 -0.02 -0.04 2.03 1.90 1xiuB1 MET 334 HG2 -0.03 0.25 0.05 -0.04 2.63 2.86 1xiuB1 MET 334 HG3 -0.05 -0.09 -0.29 -0.04 2.56 2.08 1xiuB1 MET 334 HE3 -0.07 -0.03 -0.11 -0.04 2.10 1.85 1xiuB1 LYS 335 H -0.02 0.35 -0.57 -0.55 8.42 7.63 1xiuB1 LYS 335 HA 0.01 0.08 0.36 -0.75 4.32 4.02 1xiuB1 LYS 335 HB2 0.01 0.07 -0.30 -0.04 1.87 1.61 1xiuB1 LYS 335 HB3 0.06 -0.11 0.16 -0.04 1.79 1.85 1xiuB1 LYS 335 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 1xiuB1 LYS 335 HG3 0.01 0.12 -0.11 -0.04 1.46 1.43 1xiuB1 LYS 335 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1xiuB1 LYS 335 HD3 0.06 -0.06 -0.00 -0.04 1.68 1.64 1xiuB1 LYS 335 HE2 0.03 -0.07 -0.00 -0.04 2.99 2.92 1xiuB1 LYS 335 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1xiuB1 MET 336 H 0.02 0.38 -0.08 -0.55 8.47 8.24 1xiuB1 MET 336 HA 0.01 -0.04 0.47 -0.75 4.52 4.21 1xiuB1 MET 336 HB2 0.04 0.05 0.10 -0.04 2.15 2.30 1xiuB1 MET 336 HB3 0.20 -0.00 0.07 -0.04 2.03 2.26 1xiuB1 MET 336 HG2 0.02 0.04 -0.14 -0.04 2.63 2.51 1xiuB1 MET 336 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 1xiuB1 MET 336 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1xiuB1 ASP 337 H 0.12 0.02 0.18 -0.55 8.40 8.18 1xiuB1 ASP 337 HA 0.19 0.36 0.87 -0.75 4.63 5.29 1xiuB1 ASP 337 HB2 0.17 -0.12 0.20 -0.04 2.71 2.91 1xiuB1 ASP 337 HB3 0.23 0.25 0.07 -0.04 2.70 3.20 1xiuB1 LYS 338 H 0.08 0.22 0.18 -0.55 8.42 8.35 1xiuB1 LYS 338 HA -0.15 0.16 0.08 -0.75 4.32 3.65 1xiuB1 LYS 338 HB2 0.05 -0.01 0.16 -0.04 1.87 2.03 1xiuB1 LYS 338 HB3 0.02 0.04 0.05 -0.04 1.79 1.85 1xiuB1 LYS 338 HG2 0.13 0.03 -0.03 -0.04 1.46 1.56 1xiuB1 LYS 338 HG3 0.09 0.05 0.01 -0.04 1.46 1.57 1xiuB1 LYS 338 HD2 0.05 0.03 -0.08 -0.04 1.69 1.65 1xiuB1 LYS 338 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.52 1xiuB1 LYS 338 HE2 0.22 0.02 -0.07 -0.04 2.99 3.12 1xiuB1 LYS 338 HE3 0.10 0.04 -0.05 -0.04 2.99 3.05 1xiuB1 THR 339 H 0.02 0.08 -0.10 -0.55 8.28 7.74 1xiuB1 THR 339 HA -0.08 0.13 0.38 -0.75 4.39 4.06 1xiuB1 THR 339 HB -0.23 0.02 0.06 -0.04 4.32 4.12 1xiuB1 THR 339 HG23 -0.74 0.02 -0.06 -0.04 1.22 0.40 1xiuB1 GLU 340 H 0.02 0.22 -0.39 -0.55 8.60 7.90 1xiuB1 GLU 340 HA 0.03 0.07 0.31 -0.75 4.29 3.95 1xiuB1 GLU 340 HB2 0.05 0.13 0.09 -0.04 2.09 2.31 1xiuB1 GLU 340 HB3 0.07 0.05 0.02 -0.04 1.99 2.08 1xiuB1 GLU 340 HG2 0.28 0.04 -0.03 -0.04 2.34 2.58 1xiuB1 GLU 340 HG3 0.26 -0.14 -0.03 -0.04 2.34 2.39 1xiuB1 LEU 341 H -0.09 0.49 -0.11 -0.55 8.37 8.11 1xiuB1 LEU 341 HA -0.11 0.07 0.42 -0.75 4.35 3.98 1xiuB1 LEU 341 HB2 -0.50 0.07 -0.04 -0.04 1.64 1.13 1xiuB1 LEU 341 HB3 -0.27 0.04 0.06 -0.04 1.64 1.43 1xiuB1 LEU 341 HG -0.18 -0.03 -0.32 -0.04 1.64 1.07 1xiuB1 LEU 341 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.64 1xiuB1 LEU 341 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 1xiuB1 GLY 342 H -0.03 0.59 -0.24 -0.55 8.43 8.21 1xiuB1 GLY 342 HA2 0.17 0.05 0.32 -0.51 4.01 4.05 1xiuB1 GLY 342 HA3 0.12 0.08 0.21 -0.51 4.01 3.91 1xiuB1 CYS 343 H 0.03 0.48 -0.18 -0.55 8.50 8.27 1xiuB1 CYS 343 HA 0.10 0.01 0.46 -0.75 4.58 4.40 1xiuB1 CYS 343 HB2 0.06 0.07 0.17 -0.04 2.97 3.24 1xiuB1 CYS 343 HB3 0.12 -0.03 -0.02 -0.04 2.97 2.99 1xiuB1 LEU 344 H 0.04 0.68 -0.18 -0.55 8.37 8.35 1xiuB1 LEU 344 HA 0.05 -0.02 0.28 -0.75 4.35 3.91 1xiuB1 LEU 344 HB2 -0.03 0.12 0.17 -0.04 1.64 1.85 1xiuB1 LEU 344 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1xiuB1 LEU 344 HG 0.02 0.10 0.04 -0.04 1.64 1.76 1xiuB1 LEU 344 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 1xiuB1 LEU 344 HD23 0.00 -0.04 -0.12 -0.04 0.89 0.69 1xiuB1 ARG 345 H 0.02 0.65 -0.21 -0.55 8.46 8.36 1xiuB1 ARG 345 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 1xiuB1 ARG 345 HB2 0.05 0.12 0.12 -0.04 1.90 2.15 1xiuB1 ARG 345 HB3 -0.43 -0.05 -0.03 -0.04 1.80 1.25 1xiuB1 ARG 345 HG2 -0.31 -0.05 0.03 -0.04 1.67 1.30 1xiuB1 ARG 345 HG3 -0.17 0.01 -0.01 -0.04 1.67 1.46 1xiuB1 ARG 345 HD2 -0.26 -0.04 -0.16 -0.04 3.22 2.71 1xiuB1 ARG 345 HD3 -0.38 -0.00 -0.10 -0.04 3.22 2.69 1xiuB1 ALA 346 H 0.22 0.62 -0.18 -0.55 8.40 8.52 1xiuB1 ALA 346 HA 0.08 0.00 0.42 -0.75 4.34 4.09 1xiuB1 ALA 346 HB3 0.12 -0.00 0.11 -0.04 1.41 1.59 1xiuB1 VAL 347 H 0.14 0.77 -0.07 -0.55 8.24 8.53 1xiuB1 VAL 347 HA 0.23 -0.01 0.37 -0.75 4.13 3.97 1xiuB1 VAL 347 HB 0.10 0.13 0.14 -0.04 2.12 2.46 1xiuB1 VAL 347 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.85 1xiuB1 VAL 347 HG23 0.22 -0.00 -0.02 -0.04 0.95 1.10 1xiuB1 VAL 348 H 0.06 0.47 -0.31 -0.55 8.24 7.91 1xiuB1 VAL 348 HA 0.03 -0.02 0.13 -0.75 4.13 3.52 1xiuB1 VAL 348 HB -0.03 0.10 0.11 -0.04 2.12 2.26 1xiuB1 VAL 348 HG13 -0.06 -0.04 -0.21 -0.04 0.97 0.63 1xiuB1 VAL 348 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 1xiuB1 LEU 349 H 0.04 0.52 -0.27 -0.55 8.37 8.11 1xiuB1 LEU 349 HA 0.00 -0.04 0.31 -0.75 4.35 3.87 1xiuB1 LEU 349 HB2 0.11 0.01 0.07 -0.04 1.64 1.78 1xiuB1 LEU 349 HB3 -0.33 0.13 0.19 -0.04 1.64 1.59 1xiuB1 LEU 349 HG -0.38 -0.04 -0.24 -0.04 1.64 0.94 1xiuB1 LEU 349 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.69 1xiuB1 LEU 349 HD23 -0.92 -0.01 -0.03 -0.04 0.89 -0.10 1xiuB1 PHE 350 H 0.01 0.63 -0.14 -0.55 8.34 8.29 1xiuB1 PHE 350 HA 0.11 -0.03 0.39 -0.75 4.62 4.34 1xiuB1 PHE 350 HB2 0.07 0.09 0.15 -0.04 3.15 3.42 1xiuB1 PHE 350 HB3 0.06 -0.06 0.12 -0.04 3.06 3.14 1xiuB1 PHE 350 HD2 0.10 -0.01 -0.12 -0.04 7.28 7.21 1xiuB1 PHE 350 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 1xiuB1 PHE 350 HZ 0.11 0.16 -0.10 -0.04 7.32 7.45 1xiuB1 ASN 351 H 0.15 0.48 0.14 -0.55 8.53 8.76 1xiuB1 ASN 351 HA 0.11 0.19 0.69 -0.75 4.76 5.00 1xiuB1 ASN 351 HB2 0.06 0.35 0.01 -0.04 2.88 3.25 1xiuB1 ASN 351 HB3 0.07 0.03 0.17 -0.04 2.79 3.02 1xiuB1 ASN 351 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.85 1xiuB1 ASN 351 HD22 0.02 0.12 -0.03 -0.04 7.74 7.80 1xiuB1 PRO 352 HA 0.07 0.06 0.26 -0.51 4.44 4.32 1xiuB1 PRO 352 HB2 0.04 -0.00 0.10 -0.04 2.28 2.38 1xiuB1 PRO 352 HB3 0.06 -0.06 0.02 -0.04 2.02 1.99 1xiuB1 PRO 352 HG2 0.06 0.02 -0.02 -0.04 2.03 2.04 1xiuB1 PRO 352 HG3 0.07 0.02 0.08 -0.04 2.03 2.16 1xiuB1 PRO 352 HD2 0.08 0.06 0.19 -0.04 3.68 3.97 1xiuB1 PRO 352 HD3 0.12 0.49 0.28 -0.04 3.65 4.49 1xiuB1 ASP 353 H 0.05 0.10 -0.48 -0.55 8.40 7.51 1xiuB1 ASP 353 HA 0.03 0.15 0.75 -0.75 4.63 4.80 1xiuB1 ASP 353 HB2 0.02 0.02 -0.04 -0.04 2.71 2.67 1xiuB1 ASP 353 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1xiuB1 ALA 354 H 0.05 0.35 -0.28 -0.55 8.40 7.97 1xiuB1 ALA 354 HA 0.02 0.03 0.35 -0.75 4.34 3.99 1xiuB1 ALA 354 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1xiuB1 LYS 355 H 0.02 0.12 0.17 -0.55 8.42 8.18 1xiuB1 LYS 355 HA 0.02 0.05 0.51 -0.75 4.32 4.14 1xiuB1 LYS 355 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1xiuB1 LYS 355 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1xiuB1 LYS 355 HG2 0.00 0.03 0.12 -0.04 1.46 1.57 1xiuB1 LYS 355 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1xiuB1 LYS 355 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 1xiuB1 LYS 355 HD3 0.01 0.09 -0.08 -0.04 1.68 1.66 1xiuB1 LYS 355 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 1xiuB1 LYS 355 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.92 1xiuB1 GLY 356 H 0.02 0.13 0.17 -0.55 8.43 8.20 1xiuB1 GLY 356 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 1xiuB1 GLY 356 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 1xiuB1 LEU 357 H 0.03 0.24 -0.28 -0.55 8.37 7.81 1xiuB1 LEU 357 HA 0.03 0.01 0.33 -0.75 4.35 3.97 1xiuB1 LEU 357 HB2 0.03 0.14 0.01 -0.04 1.64 1.78 1xiuB1 LEU 357 HB3 0.03 -0.19 -0.33 -0.04 1.64 1.11 1xiuB1 LEU 357 HG 0.06 -0.08 -0.16 -0.04 1.64 1.42 1xiuB1 LEU 357 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 1xiuB1 LEU 357 HD23 0.06 0.12 -0.05 -0.04 0.89 0.97 1xiuB1 THR 358 H 0.01 0.01 0.17 -0.55 8.28 7.92 1xiuB1 THR 358 HA 0.01 0.25 0.93 -0.75 4.39 4.82 1xiuB1 THR 358 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1xiuB1 THR 358 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1xiuB1 ALA 359 H 0.00 0.08 0.12 -0.55 8.40 8.06 1xiuB1 ALA 359 HA -0.00 0.21 0.83 -0.75 4.34 4.62 1xiuB1 ALA 359 HB3 -0.01 0.01 0.19 -0.04 1.41 1.56 1xiuB1 VAL 360 H 0.01 0.48 -0.35 -0.55 8.24 7.83 1xiuB1 VAL 360 HA 0.02 0.09 0.27 -0.75 4.13 3.76 1xiuB1 VAL 360 HB 0.02 0.04 0.01 -0.04 2.12 2.14 1xiuB1 VAL 360 HG13 0.02 0.06 -0.02 -0.04 0.97 0.98 1xiuB1 VAL 360 HG23 0.01 0.02 0.01 -0.04 0.95 0.94 1xiuB1 GLN 361 H -0.01 0.14 -0.14 -0.55 8.47 7.92 1xiuB1 GLN 361 HA -0.01 0.11 0.48 -0.75 4.36 4.19 1xiuB1 GLN 361 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.13 1xiuB1 GLN 361 HB3 -0.02 0.05 -0.01 -0.04 2.02 1.99 1xiuB1 GLN 361 HG2 -0.01 0.00 0.05 -0.04 2.40 2.41 1xiuB1 GLN 361 HG3 -0.01 0.04 0.02 -0.04 2.39 2.40 1xiuB1 GLN 361 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 1xiuB1 GLN 361 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1xiuB1 GLU 362 H -0.02 0.13 -0.20 -0.55 8.60 7.96 1xiuB1 GLU 362 HA -0.08 0.05 0.29 -0.75 4.29 3.80 1xiuB1 VAL 363 H -0.01 0.33 -0.41 -0.55 8.24 7.61 1xiuB1 VAL 363 HA -0.02 0.08 0.33 -0.75 4.13 3.76 1xiuB1 VAL 363 HB 0.05 0.06 0.07 -0.04 2.12 2.26 1xiuB1 VAL 363 HG13 0.17 0.03 -0.41 -0.04 0.97 0.73 1xiuB1 VAL 363 HG23 0.12 0.01 -0.08 -0.04 0.95 0.95 1xiuB1 GLU 364 H 0.00 0.67 0.11 -0.55 8.60 8.84 1xiuB1 GLU 364 HA 0.03 0.04 0.42 -0.75 4.29 4.03 1xiuB1 GLU 364 HB2 -0.02 0.14 0.23 -0.04 2.09 2.40 1xiuB1 GLU 364 HB3 -0.01 -0.06 -0.07 -0.04 1.99 1.81 1xiuB1 GLU 364 HG2 0.03 0.01 0.13 -0.04 2.34 2.46 1xiuB1 GLU 364 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 1xiuB1 GLN 365 H -0.08 0.44 -0.54 -0.55 8.47 7.75 1xiuB1 GLN 365 HA -0.10 -0.01 0.26 -0.75 4.36 3.76 1xiuB1 GLN 365 HB2 -0.08 0.25 0.11 -0.04 2.15 2.39 1xiuB1 GLN 365 HB3 -0.13 0.07 -0.04 -0.04 2.02 1.87 1xiuB1 GLN 365 HG2 -0.11 -0.04 -0.02 -0.04 2.40 2.19 1xiuB1 GLN 365 HG3 -0.08 -0.04 0.03 -0.04 2.39 2.26 1xiuB1 GLN 365 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.81 1xiuB1 GLN 365 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53 1xiuB1 LEU 366 H -0.23 0.55 -0.08 -0.55 8.37 8.06 1xiuB1 LEU 366 HA -0.31 -0.02 0.58 -0.75 4.35 3.84 1xiuB1 LEU 366 HB2 -0.89 0.10 0.18 -0.04 1.64 0.99 1xiuB1 LEU 366 HB3 -1.30 -0.03 0.04 -0.04 1.64 0.31 1xiuB1 LEU 366 HG -0.29 0.23 0.10 -0.04 1.64 1.64 1xiuB1 LEU 366 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.43 1xiuB1 LEU 366 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.58 1xiuB1 ARG 367 H -0.15 0.72 -0.04 -0.55 8.46 8.44 1xiuB1 ARG 367 HA 0.10 0.01 0.54 -0.75 4.34 4.23 1xiuB1 ARG 367 HB2 0.16 0.35 0.24 -0.04 1.90 2.61 1xiuB1 ARG 367 HB3 0.04 0.08 0.28 -0.04 1.80 2.16 1xiuB1 ARG 367 HG2 0.21 -0.08 -0.18 -0.04 1.67 1.58 1xiuB1 ARG 367 HG3 0.24 -0.08 0.06 -0.04 1.67 1.84 1xiuB1 ARG 367 HD2 0.15 -0.06 0.09 -0.04 3.22 3.36 1xiuB1 ARG 367 HD3 0.23 -0.11 0.01 -0.04 3.22 3.31 1xiuB1 GLU 368 H -0.21 0.73 0.03 -0.55 8.60 8.61 1xiuB1 GLU 368 HA -1.71 -0.04 0.30 -0.75 4.29 2.08 1xiuB1 GLU 368 HB2 -0.22 0.14 0.17 -0.04 2.09 2.15 1xiuB1 GLU 368 HB3 -0.30 -0.07 0.01 -0.04 1.99 1.60 1xiuB1 GLU 368 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1xiuB1 GLU 368 HG3 -0.08 0.01 0.07 -0.04 2.34 2.29 1xiuB1 LYS 369 H -0.23 0.39 -0.46 -0.55 8.42 7.56 1xiuB1 LYS 369 HA -0.14 -0.04 0.42 -0.75 4.32 3.80 1xiuB1 LYS 369 HB2 -0.14 0.17 0.20 -0.04 1.87 2.05 1xiuB1 LYS 369 HB3 -0.07 -0.13 -0.01 -0.04 1.79 1.55 1xiuB1 LYS 369 HG2 -0.09 -0.14 0.03 -0.04 1.46 1.22 1xiuB1 LYS 369 HG3 -0.14 0.13 0.06 -0.04 1.46 1.47 1xiuB1 LYS 369 HD2 -0.18 0.09 -0.06 -0.04 1.69 1.50 1xiuB1 LYS 369 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.48 1xiuB1 LYS 369 HE2 -0.10 -0.11 -0.01 -0.04 2.99 2.73 1xiuB1 LYS 369 HE3 -0.11 -0.00 -0.03 -0.04 2.99 2.81 1xiuB1 VAL 370 H -0.06 0.72 0.08 -0.55 8.24 8.43 1xiuB1 VAL 370 HA 0.06 -0.04 0.58 -0.75 4.13 3.99 1xiuB1 VAL 370 HB 0.15 0.15 0.15 -0.04 2.12 2.54 1xiuB1 VAL 370 HG13 0.16 -0.04 -0.06 -0.04 0.97 0.99 1xiuB1 VAL 370 HG23 0.23 0.04 0.00 -0.04 0.95 1.19 1xiuB1 TYR 371 H -0.04 0.64 -0.09 -0.55 8.29 8.25 1xiuB1 TYR 371 HA 0.20 -0.02 0.45 -0.75 4.56 4.43 1xiuB1 TYR 371 HB2 0.37 -0.07 0.10 -0.04 3.06 3.42 1xiuB1 TYR 371 HB3 0.16 0.02 0.05 -0.04 2.98 3.17 1xiuB1 TYR 371 HD2 0.12 -0.01 -0.20 -0.04 7.15 7.02 1xiuB1 TYR 371 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 1xiuB1 ALA 372 H -0.11 0.70 -0.05 -0.55 8.40 8.39 1xiuB1 ALA 372 HA 0.06 0.03 0.71 -0.75 4.34 4.39 1xiuB1 ALA 372 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 1xiuB1 SER 373 H 0.02 0.74 0.02 -0.55 8.46 8.70 1xiuB1 SER 373 HA 0.03 0.00 0.48 -0.75 4.49 4.25 1xiuB1 SER 373 HB2 0.04 0.08 0.16 -0.04 3.95 4.19 1xiuB1 SER 373 HB3 0.03 -0.18 0.13 -0.04 3.93 3.87 1xiuB1 LEU 374 H 0.11 0.73 -0.04 -0.55 8.37 8.63 1xiuB1 LEU 374 HA 0.13 -0.03 0.45 -0.75 4.35 4.14 1xiuB1 LEU 374 HB2 0.20 0.05 0.08 -0.04 1.64 1.93 1xiuB1 LEU 374 HB3 0.33 0.10 0.14 -0.04 1.64 2.16 1xiuB1 LEU 374 HG 0.48 -0.02 -0.20 -0.04 1.64 1.86 1xiuB1 LEU 374 HD13 0.20 -0.03 0.05 -0.04 0.93 1.11 1xiuB1 LEU 374 HD23 0.23 -0.00 -0.06 -0.04 0.89 1.02 1xiuB1 GLU 375 H -0.11 0.54 -0.22 -0.55 8.60 8.26 1xiuB1 GLU 375 HA -0.50 -0.04 0.32 -0.75 4.29 3.31 1xiuB1 GLU 375 HB2 -1.74 0.06 0.17 -0.04 2.09 0.54 1xiuB1 GLU 375 HB3 -0.41 0.11 0.19 -0.04 1.99 1.84 1xiuB1 GLU 375 HG2 -0.35 -0.01 -0.18 -0.04 2.34 1.76 1xiuB1 GLU 375 HG3 -1.02 -0.10 0.10 -0.04 2.34 1.28 1xiuB1 GLU 376 H -0.06 0.51 -0.12 -0.55 8.60 8.38 1xiuB1 GLU 376 HA -0.04 0.03 0.53 -0.75 4.29 4.06 1xiuB1 GLU 376 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.13 1xiuB1 GLU 376 HB3 -0.00 0.19 0.23 -0.04 1.99 2.37 1xiuB1 GLU 376 HG2 0.04 -0.01 0.01 -0.04 2.34 2.35 1xiuB1 GLU 376 HG3 0.03 -0.02 -0.51 -0.04 2.34 1.80 1xiuB1 TYR 377 H 0.16 0.57 -0.12 -0.55 8.29 8.36 1xiuB1 TYR 377 HA 0.01 -0.01 0.50 -0.75 4.56 4.30 1xiuB1 TYR 377 HB2 0.03 -0.03 0.16 -0.04 3.06 3.18 1xiuB1 TYR 377 HB3 0.06 0.14 0.24 -0.04 2.98 3.38 1xiuB1 TYR 377 HD2 0.08 0.03 -0.05 -0.04 7.15 7.17 1xiuB1 TYR 377 HE2 0.13 -0.01 -0.04 -0.04 6.85 6.88 1xiuB1 THR 378 H 0.22 0.72 -0.01 -0.55 8.28 8.67 1xiuB1 THR 378 HA 0.22 -0.02 0.43 -0.75 4.39 4.25 1xiuB1 THR 378 HB 0.15 0.20 0.22 -0.04 4.32 4.84 1xiuB1 THR 378 HG23 0.14 -0.02 -0.08 -0.04 1.22 1.22 1xiuB1 LYS 379 H -0.01 0.63 -0.08 -0.55 8.42 8.41 1xiuB1 LYS 379 HA 0.02 0.03 0.38 -0.75 4.32 3.99 1xiuB1 LYS 379 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 1xiuB1 LYS 379 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 1xiuB1 LYS 379 HG2 -0.06 0.24 0.12 -0.04 1.46 1.71 1xiuB1 LYS 379 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 1xiuB1 LYS 379 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1xiuB1 LYS 379 HD3 0.02 -0.00 0.05 -0.04 1.68 1.71 1xiuB1 LYS 379 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.92 1xiuB1 LYS 379 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1xiuB1 SER 380 H -0.08 0.40 -0.29 -0.55 8.46 7.94 1xiuB1 SER 380 HA -0.08 0.10 0.73 -0.75 4.49 4.48 1xiuB1 SER 380 HB2 -0.06 -0.06 0.09 -0.04 3.95 3.88 1xiuB1 SER 380 HB3 -0.10 0.22 0.24 -0.04 3.93 4.25 1xiuB1 ARG 381 H -0.39 0.65 0.17 -0.55 8.46 8.33 1xiuB1 ARG 381 HA -0.39 0.06 0.73 -0.75 4.34 3.98 1xiuB1 ARG 381 HB2 -0.90 -0.08 0.12 -0.04 1.90 1.00 1xiuB1 ARG 381 HB3 -0.82 0.07 0.05 -0.04 1.80 1.05 1xiuB1 ARG 381 HG2 -0.59 -0.11 -0.01 -0.04 1.67 0.92 1xiuB1 ARG 381 HG3 -1.70 0.05 -0.11 -0.04 1.67 -0.13 1xiuB1 ARG 381 HD2 -0.38 0.05 0.17 -0.04 3.22 3.02 1xiuB1 ARG 381 HD3 -0.27 -0.05 0.06 -0.04 3.22 2.92 1xiuB1 TYR 382 H -0.10 0.49 -0.22 -0.55 8.29 7.90 1xiuB1 TYR 382 HA -0.04 0.12 0.81 -0.75 4.56 4.70 1xiuB1 TYR 382 HB2 -0.01 0.09 0.18 -0.04 3.06 3.28 1xiuB1 TYR 382 HB3 -0.00 -0.10 0.19 -0.04 2.98 3.03 1xiuB1 TYR 382 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.09 1xiuB1 TYR 382 HE2 0.09 -0.06 -0.01 -0.04 6.85 6.82 1xiuB1 PRO 383 HA 0.03 0.10 0.40 -0.51 4.44 4.45 1xiuB1 PRO 383 HB2 -0.00 -0.06 0.02 -0.04 2.28 2.19 1xiuB1 PRO 383 HB3 -0.01 0.18 0.19 -0.04 2.02 2.34 1xiuB1 PRO 383 HG2 -0.02 -0.07 -0.01 -0.04 2.03 1.89 1xiuB1 PRO 383 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1xiuB1 PRO 383 HD2 -0.08 0.11 -0.27 -0.04 3.68 3.40 1xiuB1 PRO 383 HD3 -0.09 0.22 -0.42 -0.04 3.65 3.32 1xiuB1 GLU 384 H 0.04 0.11 -0.38 -0.55 8.60 7.83 1xiuB1 GLU 384 HA 0.03 0.02 0.42 -0.75 4.29 4.01 1xiuB1 GLU 384 HB2 0.06 0.05 -0.39 -0.04 2.09 1.77 1xiuB1 GLU 384 HB3 0.04 -0.04 0.04 -0.04 1.99 1.98 1xiuB1 GLU 384 HG2 0.05 -0.00 -0.01 -0.04 2.34 2.33 1xiuB1 GLU 384 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1xiuB1 GLU 385 H 0.08 0.68 -0.49 -0.55 8.60 8.32 1xiuB1 GLU 385 HA 0.03 0.20 1.02 -0.75 4.29 4.79 1xiuB1 GLU 385 HB2 0.04 0.03 -0.13 -0.04 2.09 1.99 1xiuB1 GLU 385 HB3 0.06 0.08 0.16 -0.04 1.99 2.25 1xiuB1 GLU 385 HG2 0.01 -0.22 -0.15 -0.04 2.34 1.94 1xiuB1 GLU 385 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1xiuB1 PRO 386 HA 0.05 0.16 0.46 -0.51 4.44 4.59 1xiuB1 PRO 386 HB2 0.03 -0.02 0.04 -0.04 2.28 2.29 1xiuB1 PRO 386 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1xiuB1 PRO 386 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 1xiuB1 PRO 386 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1xiuB1 PRO 386 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1xiuB1 PRO 386 HD3 0.02 0.26 -0.10 -0.04 3.65 3.79 1xiuB1 GLY 387 H 0.03 0.16 -0.20 -0.55 8.43 7.86 1xiuB1 GLY 387 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 1xiuB1 GLY 387 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 1xiuB1 ARG 388 H 0.07 0.53 -0.56 -0.55 8.46 7.94 1xiuB1 ARG 388 HA -0.00 0.04 -0.11 -0.75 4.34 3.52 1xiuB1 ARG 388 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 1xiuB1 ARG 388 HB3 0.08 0.06 0.09 -0.04 1.80 1.98 1xiuB1 ARG 388 HG2 -0.00 -0.09 -0.23 -0.04 1.67 1.31 1xiuB1 ARG 388 HG3 -0.11 0.01 -0.02 -0.04 1.67 1.51 1xiuB1 ARG 388 HD2 -0.35 0.07 0.02 -0.04 3.22 2.92 1xiuB1 ARG 388 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 1xiuB1 PHE 389 H 0.25 0.23 -0.02 -0.55 8.34 8.24 1xiuB1 PHE 389 HA 0.03 0.04 0.44 -0.75 4.62 4.38 1xiuB1 PHE 389 HB2 0.04 0.07 0.14 -0.04 3.15 3.36 1xiuB1 PHE 389 HB3 0.01 -0.01 0.08 -0.04 3.06 3.10 1xiuB1 PHE 389 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.23 1xiuB1 PHE 389 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 1xiuB1 PHE 389 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1xiuB1 ALA 390 H 0.04 0.15 -0.27 -0.55 8.40 7.77 1xiuB1 ALA 390 HA -0.32 0.03 0.51 -0.75 4.34 3.81 1xiuB1 ALA 390 HB3 -0.06 0.03 0.05 -0.04 1.41 1.40 1xiuB1 LYS 391 H -0.04 0.64 -0.03 -0.55 8.42 8.44 1xiuB1 LYS 391 HA -0.06 -0.02 0.41 -0.75 4.32 3.90 1xiuB1 LYS 391 HB2 -0.03 0.03 0.05 -0.04 1.87 1.88 1xiuB1 LYS 391 HB3 -0.04 0.08 0.02 -0.04 1.79 1.81 1xiuB1 LYS 391 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.34 1xiuB1 LYS 391 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1xiuB1 LYS 391 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1xiuB1 LYS 391 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 1xiuB1 LYS 391 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1xiuB1 LYS 391 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.83 1xiuB1 LEU 392 H -0.07 0.51 -0.32 -0.55 8.37 7.94 1xiuB1 LEU 392 HA -0.05 0.03 0.35 -0.75 4.35 3.93 1xiuB1 LEU 392 HB2 -0.05 0.12 0.19 -0.04 1.64 1.87 1xiuB1 LEU 392 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.53 1xiuB1 LEU 392 HG 0.00 0.23 -0.01 -0.04 1.64 1.82 1xiuB1 LEU 392 HD13 0.14 -0.04 -0.06 -0.04 0.93 0.93 1xiuB1 LEU 392 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1xiuB1 LEU 393 H -0.27 0.59 0.08 -0.55 8.37 8.23 1xiuB1 LEU 393 HA -0.13 0.00 0.37 -0.75 4.35 3.83 1xiuB1 LEU 393 HB2 -0.32 0.05 0.16 -0.04 1.64 1.49 1xiuB1 LEU 393 HB3 -0.22 -0.05 0.09 -0.04 1.64 1.42 1xiuB1 LEU 393 HG -0.66 0.20 0.12 -0.04 1.64 1.26 1xiuB1 LEU 393 HD13 -0.74 -0.02 -0.03 -0.04 0.93 0.10 1xiuB1 LEU 393 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1xiuB1 LEU 394 H -0.13 0.68 -0.35 -0.55 8.37 8.02 1xiuB1 LEU 394 HA -0.09 0.00 0.38 -0.75 4.35 3.90 1xiuB1 LEU 394 HB2 -0.08 0.10 0.08 -0.04 1.64 1.71 1xiuB1 LEU 394 HB3 -0.06 -0.08 0.15 -0.04 1.64 1.61 1xiuB1 LEU 394 HG -0.12 0.02 -0.02 -0.04 1.64 1.48 1xiuB1 LEU 394 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1xiuB1 LEU 394 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1xiuB1 ARG 395 H -0.08 0.59 -0.53 -0.55 8.46 7.89 1xiuB1 ARG 395 HA -0.06 0.12 0.89 -0.75 4.34 4.53 1xiuB1 ARG 395 HB2 -0.06 0.19 0.15 -0.04 1.90 2.14 1xiuB1 ARG 395 HB3 -0.07 -0.05 0.06 -0.04 1.80 1.70 1xiuB1 ARG 395 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.59 1xiuB1 ARG 395 HG3 -0.06 -0.09 0.22 -0.04 1.67 1.69 1xiuB1 ARG 395 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 1xiuB1 ARG 395 HD3 -0.05 0.05 0.06 -0.04 3.22 3.24 1xiuB1 LEU 396 H -0.07 0.59 -0.04 -0.55 8.37 8.29 1xiuB1 LEU 396 HA -0.07 -0.00 0.19 -0.75 4.35 3.71 1xiuB1 LEU 396 HB2 -0.06 0.13 0.15 -0.04 1.64 1.82 1xiuB1 LEU 396 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 1xiuB1 LEU 396 HG -0.06 0.11 0.14 -0.04 1.64 1.78 1xiuB1 LEU 396 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 1xiuB1 LEU 396 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1xiuB1 PRO 397 HA -0.05 0.06 0.49 -0.51 4.44 4.42 1xiuB1 PRO 397 HB2 -0.05 0.05 0.03 -0.04 2.28 2.27 1xiuB1 PRO 397 HB3 -0.04 0.01 0.07 -0.04 2.02 2.01 1xiuB1 PRO 397 HG2 -0.05 0.05 0.03 -0.04 2.03 2.02 1xiuB1 PRO 397 HG3 -0.05 0.02 0.02 -0.04 2.03 1.98 1xiuB1 PRO 397 HD2 -0.06 0.34 -0.29 -0.04 3.68 3.63 1xiuB1 PRO 397 HD3 -0.07 0.22 0.09 -0.04 3.65 3.85 1xiuB1 ALA 398 H -0.06 0.35 -0.24 -0.55 8.40 7.91 1xiuB1 ALA 398 HA -0.05 -0.02 0.39 -0.75 4.34 3.90 1xiuB1 ALA 398 HB3 -0.06 0.06 0.09 -0.04 1.41 1.46 1xiuB1 LEU 399 H -0.08 0.64 -0.07 -0.55 8.37 8.31 1xiuB1 LEU 399 HA -0.11 -0.04 0.33 -0.75 4.35 3.77 1xiuB1 LEU 399 HB2 -0.11 0.05 0.02 -0.04 1.64 1.56 1xiuB1 LEU 399 HB3 -0.09 0.13 0.13 -0.04 1.64 1.77 1xiuB1 LEU 399 HG -0.13 -0.03 -0.14 -0.04 1.64 1.30 1xiuB1 LEU 399 HD13 -0.18 -0.00 0.01 -0.04 0.93 0.73 1xiuB1 LEU 399 HD23 -0.13 0.02 -0.11 -0.04 0.89 0.63 1xiuB1 ARG 400 H -0.07 0.51 -0.41 -0.55 8.46 7.94 1xiuB1 ARG 400 HA -0.09 -0.01 0.25 -0.75 4.34 3.74 1xiuB1 ARG 400 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 1xiuB1 ARG 400 HB3 -0.06 0.15 0.18 -0.04 1.80 2.03 1xiuB1 ARG 400 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 1xiuB1 ARG 400 HG3 -0.06 -0.04 -0.30 -0.04 1.67 1.23 1xiuB1 ARG 400 HD2 -0.07 -0.03 0.02 -0.04 3.22 3.10 1xiuB1 ARG 400 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.14 1xiuB1 SER 401 H -0.07 0.47 -0.09 -0.55 8.46 8.23 1xiuB1 SER 401 HA -0.06 0.02 0.44 -0.75 4.49 4.14 1xiuB1 SER 401 HB2 -0.05 0.20 0.20 -0.04 3.95 4.25 1xiuB1 SER 401 HB3 -0.05 0.01 0.07 -0.04 3.93 3.92 1xiuB1 ILE 402 H -0.07 0.73 -0.05 -0.55 8.25 8.31 1xiuB1 ILE 402 HA -0.04 -0.02 0.43 -0.75 4.18 3.80 1xiuB1 ILE 402 HB -0.09 0.25 0.10 -0.04 1.89 2.10 1xiuB1 ILE 402 HG12 -0.04 -0.09 -0.06 -0.04 1.49 1.26 1xiuB1 ILE 402 HG13 -0.05 -0.02 -0.03 -0.04 1.21 1.07 1xiuB1 ILE 402 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.61 1xiuB1 ILE 402 HD13 -0.08 0.01 -0.24 -0.04 0.88 0.54 1xiuB1 GLY 403 H -0.10 0.64 -0.17 -0.55 8.43 8.25 1xiuB1 GLY 403 HA2 -0.15 -0.03 0.30 -0.51 4.01 3.63 1xiuB1 GLY 403 HA3 -0.16 0.11 0.23 -0.51 4.01 3.68 1xiuB1 LEU 404 H -0.09 0.56 -0.14 -0.55 8.37 8.15 1xiuB1 LEU 404 HA -0.10 0.03 0.46 -0.75 4.35 3.99 1xiuB1 LEU 404 HB2 -0.07 0.14 0.20 -0.04 1.64 1.87 1xiuB1 LEU 404 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 1xiuB1 LEU 404 HG -0.08 0.13 0.15 -0.04 1.64 1.80 1xiuB1 LEU 404 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.83 1xiuB1 LEU 404 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.80 1xiuB1 LYS 405 H -0.05 0.48 -0.21 -0.55 8.42 8.08 1xiuB1 LYS 405 HA -0.09 0.02 0.32 -0.75 4.32 3.81 1xiuB1 LYS 405 HB2 -0.05 0.02 0.10 -0.04 1.87 1.90 1xiuB1 LYS 405 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 1xiuB1 LYS 405 HG2 0.04 -0.04 0.00 -0.04 1.46 1.41 1xiuB1 LYS 405 HG3 0.11 -0.03 -0.12 -0.04 1.46 1.37 1xiuB1 LYS 405 HD2 -0.36 -0.05 0.05 -0.04 1.69 1.29 1xiuB1 LYS 405 HD3 -0.23 0.00 0.12 -0.04 1.68 1.53 1xiuB1 LYS 405 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1xiuB1 LYS 405 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 1xiuB1 CYS 406 H -0.01 0.58 -0.15 -0.55 8.50 8.36 1xiuB1 CYS 406 HA 0.18 -0.02 0.53 -0.75 4.58 4.52 1xiuB1 CYS 406 HB2 -0.03 0.14 0.12 -0.04 2.97 3.16 1xiuB1 CYS 406 HB3 0.07 -0.07 -0.02 -0.04 2.97 2.91 1xiuB1 LEU 407 H -0.05 0.62 -0.12 -0.55 8.37 8.27 1xiuB1 LEU 407 HA 0.07 -0.02 0.37 -0.75 4.35 4.02 1xiuB1 LEU 407 HB2 -0.10 0.22 0.23 -0.04 1.64 1.95 1xiuB1 LEU 407 HB3 -0.03 0.02 0.02 -0.04 1.64 1.60 1xiuB1 LEU 407 HG -0.22 -0.07 0.02 -0.04 1.64 1.34 1xiuB1 LEU 407 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.80 1xiuB1 LEU 407 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 1xiuB1 GLU 408 H -0.05 0.46 -0.25 -0.55 8.60 8.21 1xiuB1 GLU 408 HA 0.04 0.02 0.39 -0.75 4.29 3.99 1xiuB1 GLU 408 HB2 -0.09 0.12 0.12 -0.04 2.09 2.20 1xiuB1 GLU 408 HB3 -0.23 0.09 0.19 -0.04 1.99 1.99 1xiuB1 GLU 408 HG2 -0.12 -0.04 0.01 -0.04 2.34 2.14 1xiuB1 GLU 408 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.28 1xiuB1 HIS 409 H -0.13 0.52 -0.06 -0.55 8.41 8.19 1xiuB1 HIS 409 HA -0.41 -0.02 0.29 -0.75 4.63 3.75 1xiuB1 HIS 409 HB2 -0.08 0.11 0.22 -0.04 3.26 3.48 1xiuB1 HIS 409 HB3 -0.36 -0.07 0.01 -0.04 3.20 2.74 1xiuB1 HIS 409 HD2 -0.03 0.07 -0.03 -0.04 6.97 6.93 1xiuB1 HIS 409 HE1 -0.08 0.00 0.05 -0.04 7.75 7.68 1xiuB1 LEU 410 H 0.08 0.67 -0.14 -0.55 8.37 8.44 1xiuB1 LEU 410 HA 0.19 -0.06 0.36 -0.75 4.35 4.09 1xiuB1 LEU 410 HB2 0.21 0.14 0.16 -0.04 1.64 2.11 1xiuB1 LEU 410 HB3 0.26 -0.01 -0.03 -0.04 1.64 1.82 1xiuB1 LEU 410 HG 0.24 0.01 -0.00 -0.04 1.64 1.85 1xiuB1 LEU 410 HD13 0.37 -0.01 -0.07 -0.04 0.93 1.18 1xiuB1 LEU 410 HD23 0.31 -0.03 -0.02 -0.04 0.89 1.11 1xiuB1 PHE 411 H 0.21 0.59 -0.15 -0.55 8.34 8.45 1xiuB1 PHE 411 HA 0.08 0.04 0.13 -0.75 4.62 4.12 1xiuB1 PHE 411 HB2 0.07 0.05 0.13 -0.04 3.15 3.36 1xiuB1 PHE 411 HB3 0.05 0.04 0.21 -0.04 3.06 3.31 1xiuB1 PHE 411 HD2 0.06 0.02 0.04 -0.04 7.28 7.35 1xiuB1 PHE 411 HE2 0.03 0.02 0.02 -0.04 7.38 7.41 1xiuB1 PHE 411 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1xiuB1 PHE 412 H 0.16 0.49 -0.15 -0.55 8.34 8.28 1xiuB1 PHE 412 HA -0.19 -0.01 0.38 -0.75 4.62 4.05 1xiuB1 PHE 412 HB2 -0.11 0.03 0.12 -0.04 3.15 3.15 1xiuB1 PHE 412 HB3 -0.32 0.19 0.14 -0.04 3.06 3.03 1xiuB1 PHE 412 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.11 1xiuB1 PHE 412 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.37 1xiuB1 PHE 412 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 1xiuB1 PHE 413 H -0.03 0.43 -0.23 -0.55 8.34 7.96 1xiuB1 PHE 413 HA 0.06 -0.01 0.54 -0.75 4.62 4.46 1xiuB1 PHE 413 HB2 0.10 0.11 0.10 -0.04 3.15 3.42 1xiuB1 PHE 413 HB3 0.06 -0.09 -0.04 -0.04 3.06 2.96 1xiuB1 PHE 413 HD2 0.17 -0.02 -0.07 -0.04 7.28 7.32 1xiuB1 PHE 413 HE2 0.13 -0.04 -0.05 -0.04 7.38 7.38 1xiuB1 PHE 413 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1xiuB1 LYS 414 H 0.11 0.59 -0.04 -0.55 8.42 8.52 1xiuB1 LYS 414 HA 0.02 0.08 0.52 -0.75 4.32 4.19 1xiuB1 LYS 414 HB2 0.07 -0.06 0.09 -0.04 1.87 1.93 1xiuB1 LYS 414 HB3 -0.09 0.24 0.20 -0.04 1.79 2.10 1xiuB1 LYS 414 HG2 -0.06 -0.01 -0.17 -0.04 1.46 1.17 1xiuB1 LYS 414 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1xiuB1 LYS 414 HD2 0.10 -0.04 -0.07 -0.04 1.69 1.63 1xiuB1 LYS 414 HD3 0.10 0.03 -0.01 -0.04 1.68 1.77 1xiuB1 LYS 414 HE2 -0.12 -0.00 -0.10 -0.04 2.99 2.73 1xiuB1 LYS 414 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 1xiuB1 LEU 415 H -0.30 0.44 -0.03 -0.55 8.37 7.93 1xiuB1 LEU 415 HA -0.24 0.05 0.31 -0.75 4.35 3.72 1xiuB1 LEU 415 HB2 -0.48 0.05 0.16 -0.04 1.64 1.32 1xiuB1 LEU 415 HB3 -0.36 -0.03 -0.07 -0.04 1.64 1.13 1xiuB1 LEU 415 HG -0.24 -0.05 0.02 -0.04 1.64 1.33 1xiuB1 LEU 415 HD13 -0.40 0.01 -0.01 -0.04 0.93 0.49 1xiuB1 LEU 415 HD23 -0.52 -0.00 -0.05 -0.04 0.89 0.27 1xiuB1 ILE 416 H -0.28 0.46 -0.17 -0.55 8.25 7.71 1xiuB1 ILE 416 HA -0.19 0.04 0.60 -0.75 4.18 3.88 1xiuB1 ILE 416 HB -0.07 0.08 0.18 -0.04 1.89 2.04 1xiuB1 ILE 416 HG12 -0.26 -0.04 0.08 -0.04 1.49 1.23 1xiuB1 ILE 416 HG13 -0.74 0.07 0.08 -0.04 1.21 0.57 1xiuB1 ILE 416 HG23 -0.03 -0.07 0.04 -0.04 0.93 0.83 1xiuB1 ILE 416 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.81 1xiuB1 GLY 417 H -0.06 0.40 -0.45 -0.55 8.43 7.78 1xiuB1 GLY 417 HA2 -0.03 0.11 0.26 -0.51 4.01 3.84 1xiuB1 GLY 417 HA3 -0.04 0.02 0.20 -0.51 4.01 3.68 1xiuB1 ASP 418 H -0.02 0.04 -0.67 -0.55 8.40 7.20 1xiuB1 ASP 418 HA -0.02 0.08 0.48 -0.75 4.63 4.42 1xiuB1 ASP 418 HB2 -0.01 -0.10 0.12 -0.04 2.71 2.68 1xiuB1 ASP 418 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.61 1xiuB1 GLN 419 H -0.02 0.03 0.01 -0.55 8.47 7.94 1xiuB1 GLN 419 HA -0.05 -0.03 0.29 -0.75 4.36 3.81 1xiuB1 GLN 419 HB2 -0.05 0.01 0.09 -0.04 2.15 2.15 1xiuB1 GLN 419 HB3 0.03 0.06 -0.09 -0.04 2.02 1.98 1xiuB1 GLN 419 HG2 -0.35 -0.02 -0.02 -0.04 2.40 1.97 1xiuB1 GLN 419 HG3 -0.34 -0.01 -0.10 -0.04 2.39 1.89 1xiuB1 GLN 419 HE21 -0.09 -0.09 -0.05 -0.04 6.97 6.69 1xiuB1 GLN 419 HE22 -0.18 0.01 -0.05 -0.04 7.69 7.44 1xiuB1 PRO 420 HA 0.00 0.14 0.37 -0.51 4.44 4.44 1xiuB1 PRO 420 HB2 -0.00 -0.19 0.13 -0.04 2.28 2.18 1xiuB1 PRO 420 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1xiuB1 PRO 420 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.98 1xiuB1 PRO 420 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1xiuB1 PRO 420 HD2 -0.04 -0.06 0.13 -0.04 3.68 3.67 1xiuB1 PRO 420 HD3 -0.02 0.26 0.10 -0.04 3.65 3.95 1xiuB1 ILE 421 H 0.02 -0.07 -0.03 -0.55 8.25 7.62 1xiuB1 ILE 421 HA 0.05 -0.17 0.35 -0.75 4.18 3.65 1xiuB1 ILE 421 HB 0.04 0.30 0.26 -0.04 1.89 2.45 1xiuB1 ILE 421 HG12 0.11 -0.10 -0.08 -0.04 1.49 1.38 1xiuB1 ILE 421 HG13 0.08 -0.08 -0.30 -0.04 1.21 0.87 1xiuB1 ILE 421 HG23 0.05 0.03 -0.20 -0.04 0.93 0.76 1xiuB1 ILE 421 HD13 0.10 0.04 -0.13 -0.04 0.88 0.85 1xiuB1 ASP 422 H 0.04 -0.01 0.03 -0.55 8.40 7.92 1xiuB1 ASP 422 HA 0.04 0.29 0.44 -0.75 4.63 4.65 1xiuB1 ASP 422 HB2 0.09 -0.10 0.07 -0.04 2.71 2.74 1xiuB1 ASP 422 HB3 0.08 -0.03 0.20 -0.04 2.70 2.90 1xiuB1 THR 423 H 0.11 0.10 0.18 -0.55 8.28 8.12 1xiuB1 THR 423 HA 0.05 0.23 -0.17 -0.75 4.39 3.74 1xiuB1 THR 423 HB 0.05 0.08 -0.00 -0.04 4.32 4.40 1xiuB1 THR 423 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 1xiuB1 PHE 424 H 0.24 0.06 0.13 -0.55 8.34 8.22 1xiuB1 PHE 424 HA -0.15 0.17 0.69 -0.75 4.62 4.57 1xiuB1 PHE 424 HB2 -0.24 -0.00 0.15 -0.04 3.15 3.01 1xiuB1 PHE 424 HB3 -0.23 0.01 0.12 -0.04 3.06 2.91 1xiuB1 PHE 424 HD2 -1.20 -0.03 0.05 -0.04 7.28 6.07 1xiuB1 PHE 424 HE2 -0.39 0.06 -0.17 -0.04 7.38 6.85 1xiuB1 PHE 424 HZ -0.20 0.04 -0.06 -0.04 7.32 7.06 1xiuB1 LEU 425 H 0.01 -0.01 -0.18 -0.55 8.37 7.64 1xiuB1 LEU 425 HA -0.44 0.10 0.42 -0.75 4.35 3.68 1xiuB1 LEU 425 HB2 -0.09 -0.06 0.02 -0.04 1.64 1.47 1xiuB1 LEU 425 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 1xiuB1 LEU 425 HG -0.01 0.09 -0.24 -0.04 1.64 1.44 1xiuB1 LEU 425 HD13 -0.24 0.00 -0.03 -0.04 0.93 0.62 1xiuB1 LEU 425 HD23 0.06 -0.02 0.00 -0.04 0.89 0.90 1xiuB1 MET 426 H 0.01 0.46 -0.17 -0.55 8.47 8.22 1xiuB1 MET 426 HA 0.02 0.03 0.41 -0.75 4.52 4.23 1xiuB1 MET 426 HB2 0.03 0.27 0.03 -0.04 2.15 2.44 1xiuB1 MET 426 HB3 0.03 0.03 0.07 -0.04 2.03 2.11 1xiuB1 MET 426 HG2 0.03 -0.02 -0.05 -0.04 2.63 2.55 1xiuB1 MET 426 HG3 0.03 -0.04 -0.12 -0.04 2.56 2.39 1xiuB1 MET 426 HE3 0.02 0.05 0.03 -0.04 2.10 2.17 1xiuB1 GLU 427 H 0.03 0.52 -0.12 -0.55 8.60 8.49 1xiuB1 GLU 427 HA 0.02 0.02 0.39 -0.75 4.29 3.97 1xiuB1 GLU 427 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1xiuB1 GLU 427 HB3 0.14 0.07 0.18 -0.04 1.99 2.35 1xiuB1 GLU 427 HG2 0.06 0.04 -0.29 -0.04 2.34 2.11 1xiuB1 GLU 427 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1xiuB1 MET 428 H -0.17 0.43 -0.34 -0.55 8.47 7.84 1xiuB1 MET 428 HA -0.17 0.08 0.67 -0.75 4.52 4.34 1xiuB1 MET 428 HB2 -0.78 0.07 0.17 -0.04 2.15 1.57 1xiuB1 MET 428 HB3 -0.96 -0.01 0.00 -0.04 2.03 1.03 1xiuB1 MET 428 HG2 -2.46 -0.09 -0.01 -0.04 2.63 0.04 1xiuB1 MET 428 HG3 -0.90 0.06 0.07 -0.04 2.56 1.75 1xiuB1 MET 428 HE3 -0.18 0.01 -0.11 -0.04 2.10 1.78 1xiuB1 LEU 429 H -0.03 0.41 -0.14 -0.55 8.37 8.06 1xiuB1 LEU 429 HA 0.20 0.04 0.29 -0.75 4.35 4.13 1xiuB1 LEU 429 HB2 0.12 0.07 0.07 -0.04 1.64 1.87 1xiuB1 LEU 429 HB3 0.28 -0.04 0.09 -0.04 1.64 1.93 1xiuB1 LEU 429 HG 0.05 0.13 -0.03 -0.04 1.64 1.75 1xiuB1 LEU 429 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.89 1xiuB1 LEU 429 HD23 0.37 -0.01 -0.08 -0.04 0.89 1.13 1xiuB1 GLU 430 H 0.05 0.19 -0.65 -0.55 8.60 7.65 1xiuB1 GLU 430 HA 0.11 0.14 0.85 -0.75 4.29 4.64 1xiuB1 GLU 430 HB2 0.05 0.11 0.08 -0.04 2.09 2.29 1xiuB1 GLU 430 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.95 1xiuB1 GLU 430 HG2 0.06 -0.06 0.04 -0.04 2.34 2.33 1xiuB1 GLU 430 HG3 0.11 0.04 0.06 -0.04 2.34 2.51 1xiuB1 ASN 431 H 0.05 0.23 -0.23 -0.55 8.53 8.03 1xiuB1 ASN 431 HA 0.04 0.00 0.43 -0.75 4.76 4.48 1xiuB1 ASN 431 HB2 0.03 0.09 0.17 -0.04 2.88 3.14 1xiuB1 ASN 431 HB3 0.04 0.10 0.25 -0.04 2.79 3.14 1xiuB1 ASN 431 HD21 0.07 -0.04 0.08 -0.04 7.03 7.10 1xiuB1 ASN 431 HD22 0.07 0.00 0.44 -0.04 7.74 8.21 1xiuB1 PRO 432 HA 0.09 0.22 -0.37 -0.51 4.44 3.87 1xiuB1 PRO 432 HB2 -0.04 -0.04 0.02 -0.04 2.28 2.18 1xiuB1 PRO 432 HB3 0.07 0.05 -0.06 -0.04 2.02 2.04 1xiuB1 PRO 432 HG2 -0.13 -0.04 -0.00 -0.04 2.03 1.82 1xiuB1 PRO 432 HG3 -0.11 0.13 -0.05 -0.04 2.03 1.95 1xiuB1 PRO 432 HD2 0.00 0.05 -0.11 -0.04 3.68 3.57 1xiuB1 PRO 432 HD3 0.04 0.11 -0.75 -0.04 3.65 3.01