============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. HIS 3 0.900 -5.412 13.487 -7.586 -99.200 -91.000 TYR 6 0.840 -3.183 12.305 2.746 -99.200 -91.000 TYR 17 0.840 17.756 6.755 5.548 -99.200 -91.000 PHE 26 1.000 2.002 15.311 8.063 -99.200 -91.000 PHE 27 1.000 0.041 11.247 6.395 -99.200 -91.000 TYR 36 0.840 2.543 20.896 13.636 -99.200 -91.000 PHE 57 1.000 6.243 15.696 11.766 -99.200 -91.000 TYR 58 0.840 3.264 25.681 8.466 -99.200 -91.000 HIS 62 0.900 0.015 24.337 6.964 -99.200 -91.000 PHE 76 1.000 18.319 13.824 11.554 -99.200 -91.000 TRP 78 1.040 23.120 13.213 9.029 -99.200 -91.000 TRP6 78 1.020 21.607 12.086 7.612 -99.200 -91.000 PHE 84 1.000 24.445 12.033 -2.768 -99.200 -91.000 HIS 87 0.900 22.481 5.239 7.264 -99.200 -91.000 PHE 117 1.000 5.495 6.144 18.661 -99.200 -91.000 TYR 124 0.840 6.905 -17.535 31.525 -99.200 -91.000 TYR 132 0.840 15.722 -18.513 41.404 -99.200 -91.000 TYR 140 0.840 6.605 -3.704 23.916 -99.200 -91.000 TYR 141 0.840 10.146 3.728 23.729 -99.200 -91.000 PHE 154 1.000 -3.253 -13.394 13.334 -99.200 -91.000 PHE 157 1.000 2.570 -10.298 18.063 -99.200 -91.000 TYR 160 0.840 8.512 -11.427 21.305 -99.200 -91.000 TYR 172 0.840 18.157 -18.596 35.688 -99.200 -91.000 HIS 177 0.900 19.242 -23.298 44.033 -99.200 -91.000 PHE 188 1.000 4.430 -8.768 23.548 -99.200 -91.000 HIS 196 0.900 6.399 2.618 15.264 -99.200 -91.000 PHE 202 1.000 17.158 -8.216 9.864 -99.200 -91.000 TYR 204 0.840 27.192 -12.830 9.526 -99.200 -91.000 PHE 218 1.000 5.343 -12.533 9.032 -99.200 -91.000 PHE 220 1.000 1.416 -7.048 6.023 -99.200 -91.000 PHE 229 1.000 -0.330 -13.915 20.321 -99.200 -91.000 TYR 241 0.840 -2.730 -2.938 19.184 -99.200 -91.000 HIS 244 0.900 -1.588 5.184 10.639 -99.200 -91.000 HIS 249 0.900 15.165 -3.415 1.855 -99.200 -91.000 HIS 254 0.900 25.788 -6.066 1.341 -99.200 -91.000 HIS 257 0.900 13.028 3.878 -3.497 -99.200 -91.000 TYR 258 0.840 13.857 1.067 3.978 -99.200 -91.000 TYR 261 0.840 2.410 0.449 -0.773 -99.200 -91.000 TRP 270 1.040 -4.677 0.799 2.881 -99.200 -91.000 TRP6 270 1.020 -2.837 0.467 4.329 -99.200 -91.000 PHE 273 1.000 1.724 9.012 1.769 -99.200 -91.000 HIS 289 0.900 2.120 -5.511 -5.195 -99.200 -91.000 TYR 291 0.840 0.001 -10.802 2.848 -99.200 -91.000 HIS 294 0.900 5.151 -12.249 -5.242 -99.200 -91.000 HIS 302 0.900 13.788 -13.336 -5.711 -99.200 -91.000 TYR 307 0.840 13.237 -3.955 8.167 -99.200 -91.000 TYR 311 0.840 -1.002 -4.414 12.376 -99.200 -91.000 HIS 327 0.900 -7.331 25.920 18.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbfB1 LYS 208 HA 0.01 -0.09 0.25 -0.75 4.32 3.74 1nbfB1 LYS 208 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 1nbfB1 LYS 208 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1nbfB1 LYS 208 HG2 0.02 0.03 -0.30 -0.04 1.46 1.16 1nbfB1 LYS 208 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1nbfB1 LYS 208 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1nbfB1 LYS 208 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1nbfB1 LYS 208 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1nbfB1 LYS 208 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 1nbfB1 LYS 209 H 0.03 0.22 0.20 -0.55 8.42 8.31 1nbfB1 LYS 209 HA 0.04 0.09 0.51 -0.75 4.32 4.20 1nbfB1 LYS 209 HB2 0.02 0.14 -0.15 -0.04 1.87 1.84 1nbfB1 LYS 209 HB3 0.02 -0.08 -0.03 -0.04 1.79 1.66 1nbfB1 LYS 209 HG2 0.03 -0.44 0.29 -0.04 1.46 1.29 1nbfB1 LYS 209 HG3 0.03 0.27 0.25 -0.04 1.46 1.96 1nbfB1 LYS 209 HD2 0.01 0.08 -0.01 -0.04 1.69 1.74 1nbfB1 LYS 209 HD3 0.02 -0.09 0.11 -0.04 1.68 1.68 1nbfB1 LYS 209 HE2 -0.03 0.05 0.02 -0.04 2.99 2.99 1nbfB1 LYS 209 HE3 -0.02 0.12 0.02 -0.04 2.99 3.07 1nbfB1 HIS 210 H 0.07 0.35 0.23 -0.55 8.41 8.50 1nbfB1 HIS 210 HA -0.02 0.13 0.64 -0.75 4.63 4.62 1nbfB1 HIS 210 HB2 -0.01 0.09 -0.14 -0.04 3.26 3.16 1nbfB1 HIS 210 HB3 -0.02 0.04 -0.01 -0.04 3.20 3.18 1nbfB1 HIS 210 HD2 -0.02 0.05 0.04 -0.04 6.97 7.00 1nbfB1 HIS 210 HE1 -0.02 0.03 0.07 -0.04 7.75 7.78 1nbfB1 THR 211 H -1.83 0.12 0.13 -0.55 8.28 6.15 1nbfB1 THR 211 HA -0.60 -0.01 0.38 -0.75 4.39 3.40 1nbfB1 THR 211 HB -0.22 -0.04 0.02 -0.04 4.32 4.04 1nbfB1 THR 211 HG23 -0.28 -0.02 0.02 -0.04 1.22 0.89 1nbfB1 GLY 212 H -0.15 0.60 -0.61 -0.55 8.43 7.72 1nbfB1 GLY 212 HA2 -0.11 0.01 0.29 -0.51 4.01 3.69 1nbfB1 GLY 212 HA3 -0.28 0.06 0.60 -0.51 4.01 3.88 1nbfB1 TYR 213 H -0.29 0.23 -0.42 -0.55 8.29 7.26 1nbfB1 TYR 213 HA 0.16 0.15 0.45 -0.75 4.56 4.56 1nbfB1 TYR 213 HB2 0.00 -0.10 -0.05 -0.04 3.06 2.87 1nbfB1 TYR 213 HB3 0.49 0.05 -0.08 -0.04 2.98 3.40 1nbfB1 TYR 213 HD2 0.17 0.03 -0.06 -0.04 7.15 7.25 1nbfB1 TYR 213 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.87 1nbfB1 VAL 214 H 0.20 0.25 0.15 -0.55 8.24 8.29 1nbfB1 VAL 214 HA 0.08 0.15 0.87 -0.75 4.13 4.47 1nbfB1 VAL 214 HB 0.04 -0.09 -0.28 -0.04 2.12 1.74 1nbfB1 VAL 214 HG13 0.04 0.03 -0.42 -0.04 0.97 0.58 1nbfB1 VAL 214 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 1nbfB1 GLY 215 H 0.06 0.15 0.01 -0.55 8.43 8.11 1nbfB1 GLY 215 HA2 0.17 0.13 0.52 -0.51 4.01 4.32 1nbfB1 GLY 215 HA3 0.08 0.02 0.21 -0.51 4.01 3.81 1nbfB1 LEU 216 H 0.06 0.55 -0.10 -0.55 8.37 8.34 1nbfB1 LEU 216 HA 0.00 0.26 0.87 -0.75 4.35 4.73 1nbfB1 LEU 216 HB2 0.01 -0.12 -0.03 -0.04 1.64 1.46 1nbfB1 LEU 216 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 1nbfB1 LEU 216 HG -0.01 0.06 -0.35 -0.04 1.64 1.30 1nbfB1 LEU 216 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1nbfB1 LEU 216 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.68 1nbfB1 LYS 217 H 0.00 0.68 0.12 -0.55 8.42 8.67 1nbfB1 LYS 217 HA 0.02 0.02 0.50 -0.75 4.32 4.11 1nbfB1 LYS 217 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.75 1nbfB1 LYS 217 HB3 0.01 0.07 -0.08 -0.04 1.79 1.75 1nbfB1 LYS 217 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.36 1nbfB1 LYS 217 HG3 0.01 0.06 -0.31 -0.04 1.46 1.19 1nbfB1 LYS 217 HD2 0.01 -0.09 -0.14 -0.04 1.69 1.43 1nbfB1 LYS 217 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 1nbfB1 LYS 217 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1nbfB1 LYS 217 HE3 0.01 0.19 -0.11 -0.04 2.99 3.04 1nbfB1 ASN 218 H 0.03 0.15 0.17 -0.55 8.53 8.33 1nbfB1 ASN 218 HA 0.01 0.02 0.54 -0.75 4.76 4.58 1nbfB1 ASN 218 HB2 0.07 0.03 0.09 -0.04 2.88 3.03 1nbfB1 ASN 218 HB3 0.04 0.10 0.13 -0.04 2.79 3.02 1nbfB1 ASN 218 HD21 0.05 0.49 -0.14 -0.04 7.03 7.39 1nbfB1 ASN 218 HD22 0.05 0.08 -0.04 -0.04 7.74 7.79 1nbfB1 GLN 219 H -0.03 0.01 0.17 -0.55 8.47 8.07 1nbfB1 GLN 219 HA -0.05 0.22 0.68 -0.75 4.36 4.46 1nbfB1 GLN 219 HB2 -0.03 -0.09 0.13 -0.04 2.15 2.12 1nbfB1 GLN 219 HB3 -0.09 0.08 0.05 -0.04 2.02 2.02 1nbfB1 GLN 219 HG2 -0.02 0.05 -0.00 -0.04 2.40 2.39 1nbfB1 GLN 219 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 1nbfB1 GLN 219 HE21 -0.08 0.06 -0.14 -0.04 6.97 6.76 1nbfB1 GLN 219 HE22 -0.07 -0.11 -0.31 -0.04 7.69 7.16 1nbfB1 GLY 220 H -0.09 -0.24 -0.16 -0.55 8.43 7.39 1nbfB1 GLY 220 HA2 -0.14 0.06 0.34 -0.51 4.01 3.76 1nbfB1 GLY 220 HA3 -0.92 0.24 0.54 -0.51 4.01 3.35 1nbfB1 ALA 221 H -0.12 0.62 0.09 -0.55 8.40 8.45 1nbfB1 ALA 221 HA 0.12 0.13 0.76 -0.75 4.34 4.60 1nbfB1 ALA 221 HB3 0.13 0.04 -0.28 -0.04 1.41 1.26 1nbfB1 THR 222 H 0.04 0.00 0.04 -0.55 8.28 7.81 1nbfB1 THR 222 HA -0.09 0.32 0.96 -0.75 4.39 4.82 1nbfB1 THR 222 HB -0.11 0.03 0.21 -0.04 4.32 4.41 1nbfB1 THR 222 HG23 0.10 0.06 0.01 -0.04 1.22 1.35 1nbfB1 CYS 223 H 0.12 0.21 -0.18 -0.55 8.50 8.10 1nbfB1 CYS 223 HA 0.00 0.08 0.39 -0.75 4.58 4.30 1nbfB1 CYS 223 HB2 -0.17 0.32 0.20 -0.04 2.97 3.27 1nbfB1 CYS 223 HB3 0.04 0.05 0.18 -0.04 2.97 3.20 1nbfB1 TYR 224 H 0.27 0.17 -0.29 -0.55 8.29 7.89 1nbfB1 TYR 224 HA -0.26 0.10 0.41 -0.75 4.56 4.05 1nbfB1 TYR 224 HB2 -0.29 -0.06 -0.12 -0.04 3.06 2.54 1nbfB1 TYR 224 HB3 0.11 0.12 0.05 -0.04 2.98 3.22 1nbfB1 TYR 224 HD2 0.09 -0.02 -0.16 -0.04 7.15 7.02 1nbfB1 TYR 224 HE2 0.20 0.25 0.05 -0.04 6.85 7.31 1nbfB1 MET 225 H -0.95 0.16 -0.29 -0.55 8.47 6.85 1nbfB1 MET 225 HA -0.17 0.08 0.43 -0.75 4.52 4.11 1nbfB1 MET 225 HB2 -0.63 -0.01 0.05 -0.04 2.15 1.52 1nbfB1 MET 225 HB3 -0.32 0.09 0.11 -0.04 2.03 1.86 1nbfB1 MET 225 HG2 -0.08 0.01 -0.17 -0.04 2.63 2.34 1nbfB1 MET 225 HG3 -0.00 0.01 -0.03 -0.04 2.56 2.50 1nbfB1 MET 225 HE3 -0.12 -0.01 -0.04 -0.04 2.10 1.89 1nbfB1 ASN 226 H -0.16 0.46 -0.08 -0.55 8.53 8.22 1nbfB1 ASN 226 HA -0.05 0.07 0.35 -0.75 4.76 4.37 1nbfB1 ASN 226 HB2 -0.02 0.04 0.11 -0.04 2.88 2.97 1nbfB1 ASN 226 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 1nbfB1 ASN 226 HD21 -0.00 0.04 -0.46 -0.04 7.03 6.56 1nbfB1 ASN 226 HD22 0.02 -0.07 -0.13 -0.04 7.74 7.51 1nbfB1 SER 227 H -0.05 0.45 -0.29 -0.55 8.46 8.02 1nbfB1 SER 227 HA 0.01 0.08 0.36 -0.75 4.49 4.18 1nbfB1 SER 227 HB2 -0.05 0.05 0.05 -0.04 3.95 3.95 1nbfB1 SER 227 HB3 0.03 -0.01 -0.13 -0.04 3.93 3.78 1nbfB1 LEU 228 H -0.06 0.35 -0.26 -0.55 8.37 7.85 1nbfB1 LEU 228 HA -0.03 0.06 0.43 -0.75 4.35 4.06 1nbfB1 LEU 228 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 1nbfB1 LEU 228 HB3 -0.02 0.06 0.07 -0.04 1.64 1.72 1nbfB1 LEU 228 HG 0.02 0.02 -0.29 -0.04 1.64 1.34 1nbfB1 LEU 228 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.85 1nbfB1 LEU 228 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.70 1nbfB1 LEU 229 H -0.02 0.53 -0.24 -0.55 8.37 8.10 1nbfB1 LEU 229 HA 0.11 0.01 0.36 -0.75 4.35 4.08 1nbfB1 LEU 229 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1nbfB1 LEU 229 HB3 0.06 0.01 -0.08 -0.04 1.64 1.58 1nbfB1 LEU 229 HG -0.01 0.15 -0.01 -0.04 1.64 1.73 1nbfB1 LEU 229 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.66 1nbfB1 LEU 229 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 1nbfB1 GLN 230 H -0.04 0.53 -0.18 -0.55 8.47 8.24 1nbfB1 GLN 230 HA -0.17 0.06 0.32 -0.75 4.36 3.82 1nbfB1 GLN 230 HB2 -0.15 0.06 0.05 -0.04 2.15 2.07 1nbfB1 GLN 230 HB3 -0.41 -0.01 -0.06 -0.04 2.02 1.50 1nbfB1 GLN 230 HG2 -0.04 0.10 0.04 -0.04 2.40 2.46 1nbfB1 GLN 230 HG3 -0.01 -0.06 -0.04 -0.04 2.39 2.24 1nbfB1 GLN 230 HE21 0.10 0.41 0.03 -0.04 6.97 7.46 1nbfB1 GLN 230 HE22 0.12 -0.16 -0.06 -0.04 7.69 7.55 1nbfB1 THR 231 H -0.02 0.32 -0.41 -0.55 8.28 7.61 1nbfB1 THR 231 HA 0.01 0.02 0.25 -0.75 4.39 3.92 1nbfB1 THR 231 HB 0.00 0.13 0.11 -0.04 4.32 4.51 1nbfB1 THR 231 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.98 1nbfB1 LEU 232 H 0.06 0.51 -0.24 -0.55 8.37 8.15 1nbfB1 LEU 232 HA 0.14 0.06 0.47 -0.75 4.35 4.27 1nbfB1 LEU 232 HB2 0.23 0.06 0.07 -0.04 1.64 1.96 1nbfB1 LEU 232 HB3 0.25 -0.04 -0.06 -0.04 1.64 1.74 1nbfB1 LEU 232 HG 0.08 0.14 -0.02 -0.04 1.64 1.80 1nbfB1 LEU 232 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.81 1nbfB1 LEU 232 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1nbfB1 PHE 233 H -0.03 0.68 -0.09 -0.55 8.34 8.34 1nbfB1 PHE 233 HA -1.28 -0.01 0.32 -0.75 4.62 2.89 1nbfB1 PHE 233 HB2 -0.59 -0.05 0.01 -0.04 3.15 2.48 1nbfB1 PHE 233 HB3 -0.66 0.06 0.09 -0.04 3.06 2.50 1nbfB1 PHE 233 HD2 -1.64 -0.04 -0.09 -0.04 7.28 5.47 1nbfB1 PHE 233 HE2 -0.35 0.09 -0.06 -0.04 7.38 7.02 1nbfB1 PHE 233 HZ -0.14 0.04 -0.18 -0.04 7.32 7.00 1nbfB1 PHE 234 H -0.16 0.47 -0.39 -0.55 8.34 7.71 1nbfB1 PHE 234 HA -0.38 0.12 0.59 -0.75 4.62 4.20 1nbfB1 PHE 234 HB2 -0.15 0.09 0.02 -0.04 3.15 3.07 1nbfB1 PHE 234 HB3 -0.08 -0.04 0.17 -0.04 3.06 3.07 1nbfB1 PHE 234 HD2 -0.31 0.07 -0.05 -0.04 7.28 6.96 1nbfB1 PHE 234 HE2 -0.46 -0.01 -0.07 -0.04 7.38 6.80 1nbfB1 PHE 234 HZ -0.23 0.00 -0.06 -0.04 7.32 6.99 1nbfB1 THR 235 H -0.12 0.48 -0.84 -0.55 8.28 7.24 1nbfB1 THR 235 HA -0.03 0.11 0.66 -0.75 4.39 4.38 1nbfB1 THR 235 HB 0.06 0.11 0.25 -0.04 4.32 4.70 1nbfB1 THR 235 HG23 -0.01 -0.07 0.04 -0.04 1.22 1.14 1nbfB1 ASN 236 H -0.12 0.41 -0.46 -0.55 8.53 7.81 1nbfB1 ASN 236 HA -0.28 0.02 0.31 -0.75 4.76 4.06 1nbfB1 ASN 236 HB2 -0.10 0.15 0.19 -0.04 2.88 3.08 1nbfB1 ASN 236 HB3 -0.11 0.09 -0.08 -0.04 2.79 2.66 1nbfB1 ASN 236 HD21 -0.03 -0.15 -0.08 -0.04 7.03 6.73 1nbfB1 ASN 236 HD22 -0.06 0.68 -0.20 -0.04 7.74 8.12 1nbfB1 GLN 237 H -0.11 0.57 -0.01 -0.55 8.47 8.38 1nbfB1 GLN 237 HA -0.07 0.04 0.40 -0.75 4.36 3.98 1nbfB1 GLN 237 HB2 -0.09 0.13 0.20 -0.04 2.15 2.34 1nbfB1 GLN 237 HB3 -0.11 -0.05 0.05 -0.04 2.02 1.87 1nbfB1 GLN 237 HG2 -0.07 -0.05 -0.08 -0.04 2.40 2.16 1nbfB1 GLN 237 HG3 -0.05 0.00 0.06 -0.04 2.39 2.36 1nbfB1 GLN 237 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.79 1nbfB1 GLN 237 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.54 1nbfB1 LEU 238 H -0.08 0.52 -0.19 -0.55 8.37 8.07 1nbfB1 LEU 238 HA 0.01 -0.01 0.51 -0.75 4.35 4.10 1nbfB1 LEU 238 HB2 0.08 -0.07 0.06 -0.04 1.64 1.67 1nbfB1 LEU 238 HB3 0.03 0.35 0.17 -0.04 1.64 2.15 1nbfB1 LEU 238 HG 0.17 0.00 -0.30 -0.04 1.64 1.47 1nbfB1 LEU 238 HD13 0.16 -0.04 -0.04 -0.04 0.93 0.98 1nbfB1 LEU 238 HD23 0.31 0.01 -0.04 -0.04 0.89 1.13 1nbfB1 ARG 239 H -0.18 0.49 -0.07 -0.55 8.46 8.14 1nbfB1 ARG 239 HA -0.14 -0.05 0.32 -0.75 4.34 3.71 1nbfB1 ARG 239 HB2 -0.62 0.17 0.04 -0.04 1.90 1.45 1nbfB1 ARG 239 HB3 -0.39 0.09 0.06 -0.04 1.80 1.53 1nbfB1 ARG 239 HG2 -0.81 -0.10 -0.05 -0.04 1.67 0.66 1nbfB1 ARG 239 HG3 -1.17 -0.06 0.02 -0.04 1.67 0.41 1nbfB1 ARG 239 HD2 -0.24 -0.05 -0.11 -0.04 3.22 2.78 1nbfB1 ARG 239 HD3 -0.31 -0.01 -0.07 -0.04 3.22 2.79 1nbfB1 LYS 240 H -0.10 0.57 -0.30 -0.55 8.42 8.04 1nbfB1 LYS 240 HA 0.11 0.03 0.36 -0.75 4.32 4.07 1nbfB1 LYS 240 HB2 -0.01 0.15 0.10 -0.04 1.87 2.07 1nbfB1 LYS 240 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.70 1nbfB1 LYS 240 HG2 0.07 -0.08 -0.01 -0.04 1.46 1.39 1nbfB1 LYS 240 HG3 -0.03 0.17 -0.03 -0.04 1.46 1.53 1nbfB1 LYS 240 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 1nbfB1 LYS 240 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 1nbfB1 LYS 240 HE2 0.02 -0.09 -0.06 -0.04 2.99 2.82 1nbfB1 LYS 240 HE3 -0.02 0.11 -0.26 -0.04 2.99 2.78 1nbfB1 ALA 241 H -0.01 0.39 -0.16 -0.55 8.40 8.08 1nbfB1 ALA 241 HA 0.03 0.01 0.39 -0.75 4.34 4.02 1nbfB1 ALA 241 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1nbfB1 VAL 242 H 0.02 0.62 -0.26 -0.55 8.24 8.07 1nbfB1 VAL 242 HA 0.03 -0.04 0.34 -0.75 4.13 3.71 1nbfB1 VAL 242 HB 0.06 0.21 0.07 -0.04 2.12 2.42 1nbfB1 VAL 242 HG13 -0.10 -0.04 -0.22 -0.04 0.97 0.57 1nbfB1 VAL 242 HG23 0.12 0.03 -0.07 -0.04 0.95 0.99 1nbfB1 TYR 243 H 0.04 0.48 -0.24 -0.55 8.29 8.01 1nbfB1 TYR 243 HA 0.08 -0.06 0.41 -0.75 4.56 4.23 1nbfB1 TYR 243 HB2 0.06 0.22 0.18 -0.04 3.06 3.48 1nbfB1 TYR 243 HB3 0.06 -0.07 0.11 -0.04 2.98 3.04 1nbfB1 TYR 243 HD2 0.10 -0.03 -0.08 -0.04 7.15 7.09 1nbfB1 TYR 243 HE2 0.18 0.02 -0.12 -0.04 6.85 6.89 1nbfB1 MET 244 H 0.12 0.38 -0.44 -0.55 8.47 7.98 1nbfB1 MET 244 HA 0.06 0.04 0.63 -0.75 4.52 4.50 1nbfB1 MET 244 HB2 0.05 0.11 0.07 -0.04 2.15 2.33 1nbfB1 MET 244 HB3 0.03 -0.15 0.12 -0.04 2.03 1.99 1nbfB1 MET 244 HG2 0.08 0.31 0.01 -0.04 2.63 2.99 1nbfB1 MET 244 HG3 0.03 -0.08 -0.02 -0.04 2.56 2.45 1nbfB1 MET 244 HE3 0.01 -0.04 0.03 -0.04 2.10 2.06 1nbfB1 MET 245 H 0.07 0.44 -0.41 -0.55 8.47 8.03 1nbfB1 MET 245 HA 0.03 0.03 0.50 -0.75 4.52 4.32 1nbfB1 MET 245 HB2 0.03 0.10 0.06 -0.04 2.15 2.29 1nbfB1 MET 245 HB3 0.01 -0.04 -0.11 -0.04 2.03 1.85 1nbfB1 MET 245 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.52 1nbfB1 MET 245 HG3 0.03 0.20 0.05 -0.04 2.56 2.80 1nbfB1 MET 245 HE3 0.01 0.01 -0.16 -0.04 2.10 1.91 1nbfB1 PRO 246 HA 0.01 -0.04 0.48 -0.51 4.44 4.38 1nbfB1 PRO 246 HB2 0.00 0.04 0.21 -0.04 2.28 2.49 1nbfB1 PRO 246 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1nbfB1 PRO 246 HG2 0.01 0.02 0.16 -0.04 2.03 2.17 1nbfB1 PRO 246 HG3 0.01 0.08 0.15 -0.04 2.03 2.23 1nbfB1 PRO 246 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1nbfB1 PRO 246 HD3 0.02 0.19 0.35 -0.04 3.65 4.17 1nbfB1 THR 247 H 0.00 0.19 0.22 -0.55 8.28 8.14 1nbfB1 THR 247 HA -0.01 0.24 0.82 -0.75 4.39 4.68 1nbfB1 THR 247 HB -0.02 -0.09 0.02 -0.04 4.32 4.19 1nbfB1 THR 247 HG23 -0.00 0.03 -0.41 -0.04 1.22 0.79 1nbfB1 GLU 248 H -0.01 0.06 0.02 -0.55 8.60 8.13 1nbfB1 GLU 248 HA -0.02 0.06 0.35 -0.75 4.29 3.93 1nbfB1 GLU 248 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 1nbfB1 GLU 248 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1nbfB1 GLU 248 HG2 -0.01 0.03 -0.21 -0.04 2.34 2.11 1nbfB1 GLU 248 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1nbfB1 GLY 249 H -0.01 0.09 -0.41 -0.55 8.43 7.55 1nbfB1 GLY 249 HA2 -0.01 0.20 0.82 -0.51 4.01 4.51 1nbfB1 GLY 249 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1nbfB1 ASP 250 H -0.02 0.46 -0.26 -0.55 8.40 8.04 1nbfB1 ASP 250 HA -0.01 0.16 0.85 -0.75 4.63 4.86 1nbfB1 ASP 250 HB2 -0.02 0.25 0.06 -0.04 2.71 2.96 1nbfB1 ASP 250 HB3 -0.02 -0.08 -0.11 -0.04 2.70 2.45 1nbfB1 ASP 251 H -0.02 0.20 0.05 -0.55 8.40 8.08 1nbfB1 ASP 251 HA -0.02 0.12 0.59 -0.75 4.63 4.57 1nbfB1 ASP 251 HB2 -0.01 0.09 0.07 -0.04 2.71 2.82 1nbfB1 ASP 251 HB3 -0.02 0.01 0.13 -0.04 2.70 2.78 1nbfB1 SER 252 H -0.03 0.27 0.19 -0.55 8.46 8.35 1nbfB1 SER 252 HA -0.05 0.06 0.29 -0.75 4.49 4.04 1nbfB1 SER 252 HB2 -0.04 0.08 0.12 -0.04 3.95 4.07 1nbfB1 SER 252 HB3 -0.04 -0.06 0.12 -0.04 3.93 3.92 1nbfB1 SER 253 H -0.03 0.06 -0.20 -0.55 8.46 7.75 1nbfB1 SER 253 HA -0.06 0.07 0.34 -0.75 4.49 4.09 1nbfB1 SER 253 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.91 1nbfB1 SER 253 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.81 1nbfB1 LYS 254 H -0.04 0.32 -0.51 -0.55 8.42 7.64 1nbfB1 LYS 254 HA -0.04 0.30 1.02 -0.75 4.32 4.84 1nbfB1 LYS 254 HB2 -0.02 -0.09 0.03 -0.04 1.87 1.76 1nbfB1 LYS 254 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 1nbfB1 LYS 254 HG2 -0.00 0.13 -0.05 -0.04 1.46 1.49 1nbfB1 LYS 254 HG3 -0.01 -0.13 -0.46 -0.04 1.46 0.81 1nbfB1 LYS 254 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.54 1nbfB1 LYS 254 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1nbfB1 LYS 254 HE2 0.01 0.05 -0.04 -0.04 2.99 2.98 1nbfB1 LYS 254 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 1nbfB1 SER 255 H -0.06 0.37 -0.04 -0.55 8.46 8.19 1nbfB1 SER 255 HA -0.03 0.19 0.97 -0.75 4.49 4.87 1nbfB1 SER 255 HB2 -0.03 -0.00 -0.12 -0.04 3.95 3.75 1nbfB1 SER 255 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 1nbfB1 VAL 256 H -0.03 0.29 0.13 -0.55 8.24 8.08 1nbfB1 VAL 256 HA -0.14 0.08 0.43 -0.75 4.13 3.74 1nbfB1 VAL 256 HB 0.01 0.05 0.07 -0.04 2.12 2.21 1nbfB1 VAL 256 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 1nbfB1 VAL 256 HG23 0.09 0.04 -0.10 -0.04 0.95 0.93 1nbfB1 PRO 257 HA -0.06 0.10 0.37 -0.51 4.44 4.33 1nbfB1 PRO 257 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.16 1nbfB1 PRO 257 HB3 -0.01 0.13 -0.03 -0.04 2.02 2.07 1nbfB1 PRO 257 HG2 -0.01 0.14 0.02 -0.04 2.03 2.14 1nbfB1 PRO 257 HG3 -0.01 0.07 0.01 -0.04 2.03 2.05 1nbfB1 PRO 257 HD2 -0.03 0.03 0.09 -0.04 3.68 3.73 1nbfB1 PRO 257 HD3 -0.01 0.11 0.16 -0.04 3.65 3.86 1nbfB1 LEU 258 H -0.05 0.10 -0.37 -0.55 8.37 7.51 1nbfB1 LEU 258 HA -0.03 0.09 0.33 -0.75 4.35 3.99 1nbfB1 LEU 258 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1nbfB1 LEU 258 HB3 -0.06 0.13 -0.01 -0.04 1.64 1.66 1nbfB1 LEU 258 HG -0.04 0.07 -0.08 -0.04 1.64 1.55 1nbfB1 LEU 258 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1nbfB1 LEU 258 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1nbfB1 ALA 259 H -0.11 0.51 -0.30 -0.55 8.40 7.95 1nbfB1 ALA 259 HA -0.12 -0.02 0.36 -0.75 4.34 3.80 1nbfB1 ALA 259 HB3 -0.23 0.02 0.03 -0.04 1.41 1.20 1nbfB1 LEU 260 H -0.18 0.63 -0.22 -0.55 8.37 8.06 1nbfB1 LEU 260 HA -0.39 -0.04 0.42 -0.75 4.35 3.59 1nbfB1 LEU 260 HB2 -0.25 0.16 0.11 -0.04 1.64 1.62 1nbfB1 LEU 260 HB3 -0.71 -0.01 -0.10 -0.04 1.64 0.79 1nbfB1 LEU 260 HG -0.17 0.07 -0.05 -0.04 1.64 1.45 1nbfB1 LEU 260 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.63 1nbfB1 LEU 260 HD23 -0.31 -0.03 -0.06 -0.04 0.89 0.45 1nbfB1 GLN 261 H -0.10 0.54 -0.19 -0.55 8.47 8.17 1nbfB1 GLN 261 HA 0.15 0.06 0.36 -0.75 4.36 4.17 1nbfB1 GLN 261 HB2 0.04 0.05 0.11 -0.04 2.15 2.31 1nbfB1 GLN 261 HB3 0.20 -0.05 -0.02 -0.04 2.02 2.11 1nbfB1 GLN 261 HG2 0.15 0.05 -0.18 -0.04 2.40 2.38 1nbfB1 GLN 261 HG3 0.00 0.30 0.01 -0.04 2.39 2.66 1nbfB1 GLN 261 HE21 0.05 0.19 0.01 -0.04 6.97 7.19 1nbfB1 GLN 261 HE22 0.11 0.37 0.15 -0.04 7.69 8.28 1nbfB1 ARG 262 H -0.02 0.51 -0.26 -0.55 8.46 8.13 1nbfB1 ARG 262 HA 0.08 0.02 0.35 -0.75 4.34 4.04 1nbfB1 ARG 262 HB2 -0.04 0.10 0.10 -0.04 1.90 2.02 1nbfB1 ARG 262 HB3 -0.04 0.06 0.13 -0.04 1.80 1.90 1nbfB1 ARG 262 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.47 1nbfB1 ARG 262 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.60 1nbfB1 ARG 262 HD2 -0.05 -0.07 -0.05 -0.04 3.22 3.01 1nbfB1 ARG 262 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 1nbfB1 VAL 263 H -0.05 0.59 -0.04 -0.55 8.24 8.19 1nbfB1 VAL 263 HA 0.02 -0.00 0.38 -0.75 4.13 3.78 1nbfB1 VAL 263 HB -0.13 0.08 0.12 -0.04 2.12 2.15 1nbfB1 VAL 263 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 1nbfB1 VAL 263 HG23 -0.10 0.05 0.08 -0.04 0.95 0.94 1nbfB1 PHE 264 H 0.15 0.62 -0.30 -0.55 8.34 8.26 1nbfB1 PHE 264 HA 0.10 -0.01 0.37 -0.75 4.62 4.32 1nbfB1 PHE 264 HB2 0.12 0.12 0.13 -0.04 3.15 3.49 1nbfB1 PHE 264 HB3 0.07 -0.01 -0.06 -0.04 3.06 3.03 1nbfB1 PHE 264 HD2 -0.13 -0.02 -0.12 -0.04 7.28 6.97 1nbfB1 PHE 264 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 1nbfB1 PHE 264 HZ -0.00 -0.07 -0.22 -0.04 7.32 6.99 1nbfB1 TYR 265 H 0.49 0.63 -0.18 -0.55 8.29 8.67 1nbfB1 TYR 265 HA 0.43 0.03 0.40 -0.75 4.56 4.66 1nbfB1 TYR 265 HB2 0.18 0.07 0.09 -0.04 3.06 3.36 1nbfB1 TYR 265 HB3 0.11 0.04 0.17 -0.04 2.98 3.27 1nbfB1 TYR 265 HD2 -0.07 0.02 -0.18 -0.04 7.15 6.87 1nbfB1 TYR 265 HE2 -0.25 -0.02 -0.07 -0.04 6.85 6.47 1nbfB1 GLU 266 H 0.27 0.70 -0.05 -0.55 8.60 8.97 1nbfB1 GLU 266 HA 0.19 -0.05 0.42 -0.75 4.29 4.09 1nbfB1 GLU 266 HB2 0.05 0.10 0.17 -0.04 2.09 2.37 1nbfB1 GLU 266 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 1nbfB1 GLU 266 HG2 0.15 0.47 0.10 -0.04 2.34 3.02 1nbfB1 GLU 266 HG3 0.06 -0.11 -0.01 -0.04 2.34 2.23 1nbfB1 LEU 267 H -0.04 0.70 -0.04 -0.55 8.37 8.45 1nbfB1 LEU 267 HA -0.18 -0.01 0.33 -0.75 4.35 3.74 1nbfB1 LEU 267 HB2 -0.88 0.09 0.09 -0.04 1.64 0.90 1nbfB1 LEU 267 HB3 -1.39 -0.03 -0.04 -0.04 1.64 0.14 1nbfB1 LEU 267 HG -0.20 0.06 0.01 -0.04 1.64 1.47 1nbfB1 LEU 267 HD13 -0.48 -0.04 -0.16 -0.04 0.93 0.20 1nbfB1 LEU 267 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.51 1nbfB1 GLN 268 H 0.03 0.34 -0.57 -0.55 8.47 7.72 1nbfB1 GLN 268 HA 0.11 0.05 0.60 -0.75 4.36 4.36 1nbfB1 GLN 268 HB2 0.42 -0.01 0.05 -0.04 2.15 2.56 1nbfB1 GLN 268 HB3 0.07 0.10 0.12 -0.04 2.02 2.28 1nbfB1 GLN 268 HG2 -0.60 -0.05 -0.10 -0.04 2.40 1.61 1nbfB1 GLN 268 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.37 1nbfB1 GLN 268 HE21 0.08 -0.05 -0.35 -0.04 6.97 6.62 1nbfB1 GLN 268 HE22 -0.08 -0.08 -0.16 -0.04 7.69 7.33 1nbfB1 HIS 269 H 0.02 0.27 -0.01 -0.55 8.41 8.15 1nbfB1 HIS 269 HA -0.05 0.21 1.15 -0.75 4.63 5.19 1nbfB1 HIS 269 HB2 -0.18 -0.03 0.04 -0.04 3.26 3.05 1nbfB1 HIS 269 HB3 -0.07 -0.10 -0.01 -0.04 3.20 2.98 1nbfB1 HIS 269 HD2 -0.10 -0.05 -0.01 -0.04 6.97 6.76 1nbfB1 HIS 269 HE1 -0.51 -0.04 -0.08 -0.04 7.75 7.08 1nbfB1 SER 270 H 0.07 0.60 0.28 -0.55 8.46 8.86 1nbfB1 SER 270 HA 0.07 -0.05 0.44 -0.75 4.49 4.19 1nbfB1 SER 270 HB2 0.07 -0.12 0.14 -0.04 3.95 4.00 1nbfB1 SER 270 HB3 0.03 0.13 -0.01 -0.04 3.93 4.04 1nbfB1 ASP 271 H 0.04 -0.00 0.21 -0.55 8.40 8.09 1nbfB1 ASP 271 HA 0.02 0.28 0.81 -0.75 4.63 4.99 1nbfB1 ASP 271 HB2 0.02 -0.02 0.09 -0.04 2.71 2.77 1nbfB1 ASP 271 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 1nbfB1 LYS 272 H 0.03 -0.02 0.09 -0.55 8.42 7.97 1nbfB1 LYS 272 HA 0.02 0.24 0.91 -0.75 4.32 4.74 1nbfB1 LYS 272 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1nbfB1 LYS 272 HB3 0.02 0.03 -0.02 -0.04 1.79 1.79 1nbfB1 LYS 272 HG2 0.03 -0.17 0.09 -0.04 1.46 1.37 1nbfB1 LYS 272 HG3 0.02 0.13 -0.13 -0.04 1.46 1.44 1nbfB1 LYS 272 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1nbfB1 LYS 272 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1nbfB1 LYS 272 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1nbfB1 LYS 272 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1nbfB1 PRO 273 HA 0.02 0.21 0.30 -0.51 4.44 4.47 1nbfB1 PRO 273 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.18 1nbfB1 PRO 273 HB3 0.02 -0.08 -0.21 -0.04 2.02 1.72 1nbfB1 PRO 273 HG2 0.02 -0.02 0.06 -0.04 2.03 2.06 1nbfB1 PRO 273 HG3 0.03 0.19 0.13 -0.04 2.03 2.33 1nbfB1 PRO 273 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1nbfB1 PRO 273 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1nbfB1 VAL 274 H 0.01 0.70 0.31 -0.55 8.24 8.70 1nbfB1 VAL 274 HA 0.01 0.12 0.72 -0.75 4.13 4.22 1nbfB1 VAL 274 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 1nbfB1 VAL 274 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 1nbfB1 VAL 274 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.75 1nbfB1 GLY 275 H -0.01 0.17 0.18 -0.55 8.43 8.24 1nbfB1 GLY 275 HA2 -0.02 0.09 0.72 -0.51 4.01 4.30 1nbfB1 GLY 275 HA3 -0.02 0.02 0.33 -0.51 4.01 3.84 1nbfB1 THR 276 H -0.05 0.15 0.15 -0.55 8.28 7.99 1nbfB1 THR 276 HA -0.11 0.28 0.95 -0.75 4.39 4.76 1nbfB1 THR 276 HB -0.15 -0.04 0.12 -0.04 4.32 4.21 1nbfB1 THR 276 HG23 -0.07 0.04 -0.22 -0.04 1.22 0.94 1nbfB1 LYS 277 H -0.06 0.14 0.03 -0.55 8.42 7.97 1nbfB1 LYS 277 HA -0.08 0.07 0.36 -0.75 4.32 3.92 1nbfB1 LYS 277 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1nbfB1 LYS 277 HB3 -0.03 0.09 -0.02 -0.04 1.79 1.78 1nbfB1 LYS 277 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1nbfB1 LYS 277 HG3 -0.02 -0.09 0.07 -0.04 1.46 1.38 1nbfB1 LYS 277 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1nbfB1 LYS 277 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 1nbfB1 LYS 277 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1nbfB1 LYS 277 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1nbfB1 LYS 278 H -0.10 0.11 -0.22 -0.55 8.42 7.66 1nbfB1 LYS 278 HA -0.12 0.12 0.35 -0.75 4.32 3.92 1nbfB1 LYS 278 HB2 -0.11 -0.02 0.00 -0.04 1.87 1.71 1nbfB1 LYS 278 HB3 -0.12 0.11 -0.07 -0.04 1.79 1.67 1nbfB1 LYS 278 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.34 1nbfB1 LYS 278 HG3 -0.06 -0.07 -0.03 -0.04 1.46 1.25 1nbfB1 LYS 278 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.55 1nbfB1 LYS 278 HD3 -0.07 0.03 -0.07 -0.04 1.68 1.53 1nbfB1 LYS 278 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.88 1nbfB1 LYS 278 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1nbfB1 LEU 279 H -0.24 0.10 -0.36 -0.55 8.37 7.32 1nbfB1 LEU 279 HA -0.44 0.10 0.42 -0.75 4.35 3.69 1nbfB1 LEU 279 HB2 -0.30 0.05 -0.00 -0.04 1.64 1.34 1nbfB1 LEU 279 HB3 -0.36 0.07 0.12 -0.04 1.64 1.44 1nbfB1 LEU 279 HG -0.95 -0.02 -0.28 -0.04 1.64 0.35 1nbfB1 LEU 279 HD13 -0.46 -0.00 -0.07 -0.04 0.93 0.36 1nbfB1 LEU 279 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 1nbfB1 THR 280 H -0.43 0.53 -0.03 -0.55 8.28 7.80 1nbfB1 THR 280 HA -1.21 0.00 0.31 -0.75 4.39 2.74 1nbfB1 THR 280 HB -0.24 0.09 0.11 -0.04 4.32 4.23 1nbfB1 THR 280 HG23 0.05 0.01 -0.24 -0.04 1.22 0.99 1nbfB1 LYS 281 H -0.28 0.39 -0.44 -0.55 8.42 7.53 1nbfB1 LYS 281 HA -0.06 0.02 0.53 -0.75 4.32 4.06 1nbfB1 LYS 281 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.80 1nbfB1 LYS 281 HB3 -0.13 0.14 0.10 -0.04 1.79 1.87 1nbfB1 LYS 281 HG2 -0.05 0.20 -0.05 -0.04 1.46 1.53 1nbfB1 LYS 281 HG3 -0.00 -0.03 0.09 -0.04 1.46 1.48 1nbfB1 LYS 281 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 1nbfB1 LYS 281 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 1nbfB1 LYS 281 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1nbfB1 LYS 281 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1nbfB1 SER 282 H -0.39 0.34 -0.24 -0.55 8.46 7.62 1nbfB1 SER 282 HA -0.12 0.20 0.43 -0.75 4.49 4.25 1nbfB1 SER 282 HB2 -0.49 0.11 0.07 -0.04 3.95 3.60 1nbfB1 SER 282 HB3 -0.16 -0.16 -0.39 -0.04 3.93 3.18 1nbfB1 PHE 283 H -0.60 0.28 -0.34 -0.55 8.34 7.12 1nbfB1 PHE 283 HA -0.11 0.03 0.38 -0.75 4.62 4.17 1nbfB1 PHE 283 HB2 -1.38 0.13 0.00 -0.04 3.15 1.87 1nbfB1 PHE 283 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.94 1nbfB1 PHE 283 HD2 -0.98 0.01 -0.09 -0.04 7.28 6.18 1nbfB1 PHE 283 HE2 -0.26 -0.05 -0.10 -0.04 7.38 6.93 1nbfB1 PHE 283 HZ -0.17 -0.03 -0.10 -0.04 7.32 6.98 1nbfB1 GLY 284 H 0.00 0.30 -0.73 -0.55 8.43 7.45 1nbfB1 GLY 284 HA2 0.11 0.10 0.26 -0.51 4.01 3.97 1nbfB1 GLY 284 HA3 0.17 0.07 0.58 -0.51 4.01 4.32 1nbfB1 TRP 285 H 0.26 0.21 0.10 -0.55 7.97 7.99 1nbfB1 TRP 285 HA 0.08 0.13 0.76 -0.75 4.62 4.83 1nbfB1 TRP 285 HB2 0.08 0.09 -0.05 -0.04 3.23 3.31 1nbfB1 TRP 285 HB3 0.10 -0.01 -0.03 -0.04 3.23 3.25 1nbfB1 TRP 285 HD1 0.13 0.09 -0.73 -0.04 7.22 6.67 1nbfB1 TRP 285 HE1 0.06 0.03 -0.11 -0.04 10.20 10.14 1nbfB1 TRP 285 HE3 0.12 -0.05 -0.18 -0.04 7.59 7.43 1nbfB1 TRP 285 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 1nbfB1 TRP 285 HZ3 0.17 -0.08 -0.13 -0.04 7.13 7.05 1nbfB1 TRP 285 HH2 0.35 -0.07 -0.06 -0.04 7.19 7.37 1nbfB1 GLU 286 H 0.17 0.08 0.20 -0.55 8.60 8.51 1nbfB1 GLU 286 HA 0.13 0.21 0.64 -0.75 4.29 4.52 1nbfB1 GLU 286 HB2 0.08 -0.16 0.09 -0.04 2.09 2.05 1nbfB1 GLU 286 HB3 0.08 0.02 0.15 -0.04 1.99 2.20 1nbfB1 GLU 286 HG2 0.08 0.11 -0.03 -0.04 2.34 2.46 1nbfB1 GLU 286 HG3 0.07 0.03 0.08 -0.04 2.34 2.48 1nbfB1 THR 287 H 0.12 0.22 0.13 -0.55 8.28 8.20 1nbfB1 THR 287 HA 0.20 0.11 0.34 -0.75 4.39 4.29 1nbfB1 THR 287 HB 0.18 0.05 0.10 -0.04 4.32 4.61 1nbfB1 THR 287 HG23 0.11 0.02 0.03 -0.04 1.22 1.34 1nbfB1 LEU 288 H 0.12 0.00 -0.62 -0.55 8.37 7.33 1nbfB1 LEU 288 HA 0.20 0.19 0.56 -0.75 4.35 4.55 1nbfB1 LEU 288 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 1nbfB1 LEU 288 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 1nbfB1 LEU 288 HG 0.02 0.03 -0.12 -0.04 1.64 1.52 1nbfB1 LEU 288 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1nbfB1 LEU 288 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.68 1nbfB1 ASP 289 H 0.10 0.36 -0.13 -0.55 8.40 8.18 1nbfB1 ASP 289 HA -0.10 0.10 0.42 -0.75 4.63 4.29 1nbfB1 ASP 289 HB2 -0.07 0.16 0.10 -0.04 2.71 2.85 1nbfB1 ASP 289 HB3 -1.09 0.03 0.01 -0.04 2.70 1.60 1nbfB1 SER 290 H 0.22 0.23 -0.46 -0.55 8.46 7.91 1nbfB1 SER 290 HA 0.27 0.10 0.42 -0.75 4.49 4.53 1nbfB1 SER 290 HB2 -0.01 -0.18 0.02 -0.04 3.95 3.74 1nbfB1 SER 290 HB3 0.27 0.00 -0.02 -0.04 3.93 4.14 1nbfB1 PHE 291 H 0.19 0.23 -0.81 -0.55 8.34 7.39 1nbfB1 PHE 291 HA 0.08 0.04 0.78 -0.75 4.62 4.78 1nbfB1 PHE 291 HB2 0.03 0.20 0.03 -0.04 3.15 3.36 1nbfB1 PHE 291 HB3 0.03 -0.03 0.10 -0.04 3.06 3.12 1nbfB1 PHE 291 HD2 0.06 0.02 -0.03 -0.04 7.28 7.29 1nbfB1 PHE 291 HE2 0.05 0.00 0.03 -0.04 7.38 7.42 1nbfB1 PHE 291 HZ 0.05 -0.01 0.05 -0.04 7.32 7.37 1nbfB1 MET 292 H 0.05 0.28 -0.07 -0.55 8.47 8.18 1nbfB1 MET 292 HA -0.03 0.12 0.82 -0.75 4.52 4.68 1nbfB1 MET 292 HB2 -0.13 0.06 0.14 -0.04 2.15 2.18 1nbfB1 MET 292 HB3 -0.33 0.06 0.01 -0.04 2.03 1.72 1nbfB1 MET 292 HG2 -0.07 0.02 0.03 -0.04 2.63 2.57 1nbfB1 MET 292 HG3 -0.00 -0.00 -0.11 -0.04 2.56 2.41 1nbfB1 MET 292 HE3 -0.03 -0.00 -0.16 -0.04 2.10 1.87 1nbfB1 GLN 293 H -0.12 0.17 0.19 -0.55 8.47 8.16 1nbfB1 GLN 293 HA 0.00 0.11 0.74 -0.75 4.36 4.46 1nbfB1 GLN 293 HB2 -0.03 0.09 0.11 -0.04 2.15 2.28 1nbfB1 GLN 293 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 1nbfB1 GLN 293 HG2 0.10 -0.01 0.03 -0.04 2.40 2.48 1nbfB1 GLN 293 HG3 0.04 0.03 0.07 -0.04 2.39 2.48 1nbfB1 GLN 293 HE21 0.06 -0.03 0.12 -0.04 6.97 7.08 1nbfB1 GLN 293 HE22 0.05 0.04 0.13 -0.04 7.69 7.86 1nbfB1 HIS 294 H -0.38 0.11 0.17 -0.55 8.41 7.76 1nbfB1 HIS 294 HA -0.21 0.26 0.86 -0.75 4.63 4.78 1nbfB1 HIS 294 HB2 -1.79 -0.05 -0.07 -0.04 3.26 1.32 1nbfB1 HIS 294 HB3 -0.45 -0.05 0.01 -0.04 3.20 2.67 1nbfB1 HIS 294 HD2 -0.18 0.06 -0.13 -0.04 6.97 6.67 1nbfB1 HIS 294 HE1 -0.16 -0.00 -0.05 -0.04 7.75 7.50 1nbfB1 ASP 295 H 0.02 0.20 0.11 -0.55 8.40 8.18 1nbfB1 ASP 295 HA 0.25 0.16 0.63 -0.75 4.63 4.92 1nbfB1 ASP 295 HB2 0.08 0.16 0.04 -0.04 2.71 2.96 1nbfB1 ASP 295 HB3 0.07 -0.02 0.15 -0.04 2.70 2.86 1nbfB1 VAL 296 H 0.01 0.27 0.14 -0.55 8.24 8.11 1nbfB1 VAL 296 HA 0.01 0.08 0.33 -0.75 4.13 3.79 1nbfB1 VAL 296 HB -0.89 0.03 0.11 -0.04 2.12 1.33 1nbfB1 VAL 296 HG13 0.07 0.02 -0.10 -0.04 0.97 0.92 1nbfB1 VAL 296 HG23 -0.13 0.06 0.01 -0.04 0.95 0.85 1nbfB1 GLN 297 H 0.14 0.11 -0.19 -0.55 8.47 7.99 1nbfB1 GLN 297 HA -0.05 0.16 0.46 -0.75 4.36 4.19 1nbfB1 GLN 297 HB2 -0.19 0.04 -0.00 -0.04 2.15 1.95 1nbfB1 GLN 297 HB3 0.06 -0.00 -0.05 -0.04 2.02 1.98 1nbfB1 GLN 297 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 1nbfB1 GLN 297 HG3 -0.09 0.05 -0.09 -0.04 2.39 2.21 1nbfB1 GLN 297 HE21 0.03 0.03 -0.12 -0.04 6.97 6.86 1nbfB1 GLN 297 HE22 0.02 0.02 -0.13 -0.04 7.69 7.56 1nbfB1 GLU 298 H 0.06 0.07 -0.31 -0.55 8.60 7.88 1nbfB1 GLU 298 HA -0.01 0.12 0.44 -0.75 4.29 4.09 1nbfB1 GLU 298 HB2 0.01 -0.01 0.06 -0.04 2.09 2.12 1nbfB1 GLU 298 HB3 -0.01 0.11 0.11 -0.04 1.99 2.17 1nbfB1 GLU 298 HG2 -0.06 0.01 -0.21 -0.04 2.34 2.03 1nbfB1 GLU 298 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1nbfB1 LEU 299 H 0.01 0.36 -0.22 -0.55 8.37 7.98 1nbfB1 LEU 299 HA -0.03 0.05 0.31 -0.75 4.35 3.93 1nbfB1 LEU 299 HB2 0.14 0.05 0.00 -0.04 1.64 1.79 1nbfB1 LEU 299 HB3 0.06 0.12 -0.00 -0.04 1.64 1.78 1nbfB1 LEU 299 HG 0.36 -0.02 -0.10 -0.04 1.64 1.84 1nbfB1 LEU 299 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 1nbfB1 LEU 299 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1nbfB1 CYS 300 H -0.01 0.45 -0.25 -0.55 8.50 8.14 1nbfB1 CYS 300 HA -0.03 0.01 0.35 -0.75 4.58 4.16 1nbfB1 CYS 300 HB2 -0.04 0.05 0.09 -0.04 2.97 3.03 1nbfB1 CYS 300 HB3 -0.02 0.07 0.07 -0.04 2.97 3.05 1nbfB1 ARG 301 H -0.03 0.45 -0.34 -0.55 8.46 7.99 1nbfB1 ARG 301 HA -0.07 0.02 0.35 -0.75 4.34 3.89 1nbfB1 ARG 301 HB2 -0.03 0.20 0.21 -0.04 1.90 2.25 1nbfB1 ARG 301 HB3 -0.05 0.02 0.07 -0.04 1.80 1.79 1nbfB1 ARG 301 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1nbfB1 ARG 301 HG3 -0.06 -0.01 -0.02 -0.04 1.67 1.53 1nbfB1 ARG 301 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 1nbfB1 ARG 301 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1nbfB1 VAL 302 H -0.06 0.60 -0.09 -0.55 8.24 8.13 1nbfB1 VAL 302 HA -0.08 0.04 0.37 -0.75 4.13 3.70 1nbfB1 VAL 302 HB -0.10 0.03 0.11 -0.04 2.12 2.11 1nbfB1 VAL 302 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.71 1nbfB1 VAL 302 HG23 -0.07 0.03 0.02 -0.04 0.95 0.88 1nbfB1 LEU 303 H -0.08 0.87 -0.03 -0.55 8.37 8.59 1nbfB1 LEU 303 HA -0.10 0.01 0.38 -0.75 4.35 3.89 1nbfB1 LEU 303 HB2 -0.07 0.21 0.09 -0.04 1.64 1.83 1nbfB1 LEU 303 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 1nbfB1 LEU 303 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 1nbfB1 LEU 303 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 1nbfB1 LEU 303 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1nbfB1 LEU 304 H -0.07 0.72 -0.09 -0.55 8.37 8.38 1nbfB1 LEU 304 HA -0.03 -0.01 0.40 -0.75 4.35 3.94 1nbfB1 LEU 304 HB2 -0.10 0.20 0.12 -0.04 1.64 1.82 1nbfB1 LEU 304 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.44 1nbfB1 LEU 304 HG -0.13 0.05 0.07 -0.04 1.64 1.58 1nbfB1 LEU 304 HD13 -0.57 -0.01 -0.04 -0.04 0.93 0.27 1nbfB1 LEU 304 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.66 1nbfB1 ASP 305 H -0.09 0.49 -0.28 -0.55 8.40 7.98 1nbfB1 ASP 305 HA -0.08 0.00 0.42 -0.75 4.63 4.21 1nbfB1 ASP 305 HB2 -0.14 0.02 0.10 -0.04 2.71 2.65 1nbfB1 ASP 305 HB3 -0.08 0.12 0.11 -0.04 2.70 2.81 1nbfB1 ASN 306 H -0.05 0.45 -0.25 -0.55 8.53 8.14 1nbfB1 ASN 306 HA -0.02 0.03 0.49 -0.75 4.76 4.51 1nbfB1 ASN 306 HB2 -0.05 0.12 0.15 -0.04 2.88 3.06 1nbfB1 ASN 306 HB3 -0.02 0.08 0.19 -0.04 2.79 3.00 1nbfB1 ASN 306 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 1nbfB1 ASN 306 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1nbfB1 VAL 307 H -0.01 0.67 0.02 -0.55 8.24 8.37 1nbfB1 VAL 307 HA 0.01 0.00 0.37 -0.75 4.13 3.76 1nbfB1 VAL 307 HB 0.02 0.07 0.07 -0.04 2.12 2.24 1nbfB1 VAL 307 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.81 1nbfB1 VAL 307 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1nbfB1 GLU 308 H 0.02 0.62 -0.24 -0.55 8.60 8.45 1nbfB1 GLU 308 HA 0.05 -0.06 0.43 -0.75 4.29 3.96 1nbfB1 GLU 308 HB2 0.09 -0.02 0.10 -0.04 2.09 2.22 1nbfB1 GLU 308 HB3 0.02 0.13 0.13 -0.04 1.99 2.24 1nbfB1 GLU 308 HG2 0.05 0.04 -0.24 -0.04 2.34 2.15 1nbfB1 GLU 308 HG3 0.08 -0.16 0.06 -0.04 2.34 2.28 1nbfB1 ASN 309 H 0.00 0.45 -0.30 -0.55 8.53 8.14 1nbfB1 ASN 309 HA 0.01 -0.03 0.45 -0.75 4.76 4.44 1nbfB1 ASN 309 HB2 -0.01 0.09 0.21 -0.04 2.88 3.13 1nbfB1 ASN 309 HB3 -0.00 0.22 0.29 -0.04 2.79 3.25 1nbfB1 ASN 309 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1nbfB1 ASN 309 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1nbfB1 LYS 310 H 0.01 0.53 -0.02 -0.55 8.42 8.39 1nbfB1 LYS 310 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1nbfB1 LYS 310 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 1nbfB1 LYS 310 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1nbfB1 LYS 310 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1nbfB1 LYS 310 HG3 0.00 -0.12 0.03 -0.04 1.46 1.33 1nbfB1 LYS 310 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1nbfB1 LYS 310 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 1nbfB1 LYS 310 HE2 0.00 0.01 0.03 -0.04 2.99 3.00 1nbfB1 LYS 310 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 1nbfB1 MET 311 H 0.02 0.31 -0.49 -0.55 8.47 7.76 1nbfB1 MET 311 HA 0.02 0.07 0.53 -0.75 4.52 4.39 1nbfB1 MET 311 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1nbfB1 MET 311 HB3 0.03 -0.12 -0.21 -0.04 2.03 1.69 1nbfB1 MET 311 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.49 1nbfB1 MET 311 HG3 0.03 0.35 0.00 -0.04 2.56 2.90 1nbfB1 MET 311 HE3 0.04 0.02 -0.21 -0.04 2.10 1.91 1nbfB1 LYS 312 H 0.02 0.43 -0.16 -0.55 8.42 8.15 1nbfB1 LYS 312 HA 0.02 -0.12 0.52 -0.75 4.32 3.99 1nbfB1 LYS 312 HB2 0.01 0.24 0.21 -0.04 1.87 2.29 1nbfB1 LYS 312 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1nbfB1 LYS 312 HG2 0.02 -0.13 0.10 -0.04 1.46 1.42 1nbfB1 LYS 312 HG3 0.02 0.31 0.21 -0.04 1.46 1.96 1nbfB1 LYS 312 HD2 0.01 0.02 0.08 -0.04 1.69 1.76 1nbfB1 LYS 312 HD3 0.01 -0.04 0.04 -0.04 1.68 1.66 1nbfB1 LYS 312 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1nbfB1 LYS 312 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1nbfB1 GLY 313 H 0.01 0.09 0.22 -0.55 8.43 8.21 1nbfB1 GLY 313 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1nbfB1 GLY 313 HA3 0.01 0.16 0.67 -0.51 4.01 4.33 1nbfB1 THR 314 H 0.01 0.52 -0.23 -0.55 8.28 8.03 1nbfB1 THR 314 HA 0.01 0.21 0.96 -0.75 4.39 4.81 1nbfB1 THR 314 HB 0.01 -0.09 0.22 -0.04 4.32 4.43 1nbfB1 THR 314 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1nbfB1 CYS 315 H 0.01 0.21 0.20 -0.55 8.50 8.37 1nbfB1 CYS 315 HA 0.01 0.08 0.42 -0.75 4.58 4.34 1nbfB1 CYS 315 HB2 0.01 0.02 0.15 -0.04 2.97 3.10 1nbfB1 CYS 315 HB3 0.01 -0.02 0.16 -0.04 2.97 3.08 1nbfB1 VAL 316 H 0.02 0.02 -0.55 -0.55 8.24 7.17 1nbfB1 VAL 316 HA 0.01 0.24 0.81 -0.75 4.13 4.43 1nbfB1 VAL 316 HB 0.02 0.02 -0.09 -0.04 2.12 2.03 1nbfB1 VAL 316 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 1nbfB1 VAL 316 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 1nbfB1 GLU 317 H 0.01 0.41 -0.23 -0.55 8.60 8.25 1nbfB1 GLU 317 HA 0.02 -0.04 0.22 -0.75 4.29 3.74 1nbfB1 GLU 317 HB2 0.01 0.07 0.25 -0.04 2.09 2.39 1nbfB1 GLU 317 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 1nbfB1 GLU 317 HG2 0.02 0.03 -0.27 -0.04 2.34 2.08 1nbfB1 GLU 317 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1nbfB1 GLY 318 H 0.03 0.12 0.14 -0.55 8.43 8.18 1nbfB1 GLY 318 HA2 0.03 -0.02 0.36 -0.51 4.01 3.86 1nbfB1 GLY 318 HA3 0.01 0.20 0.59 -0.51 4.01 4.30 1nbfB1 THR 319 H 0.03 0.38 -0.23 -0.55 8.28 7.91 1nbfB1 THR 319 HA -0.01 0.09 0.33 -0.75 4.39 4.04 1nbfB1 THR 319 HB 0.04 -0.08 0.11 -0.04 4.32 4.36 1nbfB1 THR 319 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1nbfB1 ILE 320 H 0.09 0.09 -0.08 -0.55 8.25 7.80 1nbfB1 ILE 320 HA 0.28 0.08 0.43 -0.75 4.18 4.21 1nbfB1 ILE 320 HB 0.17 -0.00 0.08 -0.04 1.89 2.10 1nbfB1 ILE 320 HG12 0.26 0.03 -0.01 -0.04 1.49 1.72 1nbfB1 ILE 320 HG13 0.13 -0.03 -0.01 -0.04 1.21 1.27 1nbfB1 ILE 320 HG23 0.33 0.02 -0.11 -0.04 0.93 1.13 1nbfB1 ILE 320 HD13 0.08 0.00 -0.06 -0.04 0.88 0.86 1nbfB1 PRO 321 HA -0.31 0.02 0.46 -0.51 4.44 4.09 1nbfB1 PRO 321 HB2 -0.02 0.13 0.02 -0.04 2.28 2.36 1nbfB1 PRO 321 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1nbfB1 PRO 321 HG2 0.08 0.03 0.05 -0.04 2.03 2.14 1nbfB1 PRO 321 HG3 0.22 0.02 0.02 -0.04 2.03 2.25 1nbfB1 PRO 321 HD2 0.05 0.17 -0.33 -0.04 3.68 3.53 1nbfB1 PRO 321 HD3 0.13 0.00 0.03 -0.04 3.65 3.77 1nbfB1 LYS 322 H -0.04 0.49 -0.27 -0.55 8.42 8.04 1nbfB1 LYS 322 HA -0.09 -0.01 0.37 -0.75 4.32 3.84 1nbfB1 LYS 322 HB2 -0.04 0.08 0.11 -0.04 1.87 1.97 1nbfB1 LYS 322 HB3 -0.07 0.20 0.17 -0.04 1.79 2.05 1nbfB1 LYS 322 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.22 1nbfB1 LYS 322 HG3 -0.06 -0.06 0.05 -0.04 1.46 1.35 1nbfB1 LYS 322 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 1nbfB1 LYS 322 HD3 -0.06 0.00 -0.05 -0.04 1.68 1.54 1nbfB1 LYS 322 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1nbfB1 LYS 322 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1nbfB1 LEU 323 H -0.17 0.30 -0.26 -0.55 8.37 7.69 1nbfB1 LEU 323 HA -0.30 0.10 0.88 -0.75 4.35 4.27 1nbfB1 LEU 323 HB2 -0.61 0.04 0.15 -0.04 1.64 1.17 1nbfB1 LEU 323 HB3 -1.01 -0.07 0.02 -0.04 1.64 0.53 1nbfB1 LEU 323 HG -0.19 0.08 -0.07 -0.04 1.64 1.42 1nbfB1 LEU 323 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 1nbfB1 LEU 323 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 1nbfB1 PHE 324 H -0.17 0.57 0.20 -0.55 8.34 8.39 1nbfB1 PHE 324 HA -0.21 0.36 1.17 -0.75 4.62 5.20 1nbfB1 PHE 324 HB2 -0.22 -0.06 0.07 -0.04 3.15 2.90 1nbfB1 PHE 324 HB3 -0.22 0.09 0.23 -0.04 3.06 3.12 1nbfB1 PHE 324 HD2 -0.36 0.12 0.06 -0.04 7.28 7.05 1nbfB1 PHE 324 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 1nbfB1 PHE 324 HZ 0.04 0.00 -0.03 -0.04 7.32 7.28 1nbfB1 ARG 325 H -0.35 0.47 0.20 -0.55 8.46 8.23 1nbfB1 ARG 325 HA -0.62 0.33 1.07 -0.75 4.34 4.37 1nbfB1 ARG 325 HB2 -1.09 -0.15 0.12 -0.04 1.90 0.73 1nbfB1 ARG 325 HB3 -0.35 0.12 0.21 -0.04 1.80 1.74 1nbfB1 ARG 325 HG2 -0.31 0.22 0.05 -0.04 1.67 1.59 1nbfB1 ARG 325 HG3 -0.17 -0.13 0.03 -0.04 1.67 1.37 1nbfB1 ARG 325 HD2 -0.13 0.04 -0.15 -0.04 3.22 2.94 1nbfB1 ARG 325 HD3 -0.06 -0.05 -0.10 -0.04 3.22 2.98 1nbfB1 GLY 326 H -0.88 0.51 0.43 -0.55 8.43 7.95 1nbfB1 GLY 326 HA2 -0.22 0.14 0.63 -0.51 4.01 4.05 1nbfB1 GLY 326 HA3 -0.56 0.07 0.21 -0.51 4.01 3.23 1nbfB1 LYS 327 H 0.14 0.21 0.22 -0.55 8.42 8.43 1nbfB1 LYS 327 HA 0.16 0.29 1.07 -0.75 4.32 5.08 1nbfB1 LYS 327 HB2 0.03 0.02 -0.17 -0.04 1.87 1.71 1nbfB1 LYS 327 HB3 0.09 -0.08 0.03 -0.04 1.79 1.79 1nbfB1 LYS 327 HG2 0.10 0.06 -0.10 -0.04 1.46 1.48 1nbfB1 LYS 327 HG3 0.08 0.01 -0.20 -0.04 1.46 1.31 1nbfB1 LYS 327 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.58 1nbfB1 LYS 327 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.55 1nbfB1 LYS 327 HE2 0.02 0.01 -0.13 -0.04 2.99 2.86 1nbfB1 LYS 327 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.89 1nbfB1 MET 328 H 0.22 0.80 0.45 -0.55 8.47 9.39 1nbfB1 MET 328 HA 0.10 -0.05 1.22 -0.75 4.52 5.04 1nbfB1 MET 328 HB2 -0.28 0.17 0.14 -0.04 2.15 2.14 1nbfB1 MET 328 HB3 -0.12 -0.03 -0.02 -0.04 2.03 1.82 1nbfB1 MET 328 HG2 0.17 0.15 0.09 -0.04 2.63 3.00 1nbfB1 MET 328 HG3 0.00 -0.03 -0.10 -0.04 2.56 2.39 1nbfB1 MET 328 HE3 0.12 0.01 -0.08 -0.04 2.10 2.10 1nbfB1 VAL 329 H -0.01 0.81 0.41 -0.55 8.24 8.90 1nbfB1 VAL 329 HA 0.04 0.22 1.17 -0.75 4.13 4.80 1nbfB1 VAL 329 HB 0.06 -0.04 -0.09 -0.04 2.12 2.01 1nbfB1 VAL 329 HG13 0.08 0.02 -0.00 -0.04 0.97 1.02 1nbfB1 VAL 329 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 1nbfB1 SER 330 H 0.01 0.62 0.32 -0.55 8.46 8.86 1nbfB1 SER 330 HA -0.09 0.28 1.07 -0.75 4.49 5.00 1nbfB1 SER 330 HB2 -0.07 -0.02 0.03 -0.04 3.95 3.85 1nbfB1 SER 330 HB3 -0.04 0.02 0.18 -0.04 3.93 4.05 1nbfB1 TYR 331 H -0.38 0.67 0.40 -0.55 8.29 8.43 1nbfB1 TYR 331 HA -0.08 0.29 1.16 -0.75 4.56 5.17 1nbfB1 TYR 331 HB2 -0.07 -0.03 -0.01 -0.04 3.06 2.91 1nbfB1 TYR 331 HB3 -0.05 -0.05 -0.05 -0.04 2.98 2.79 1nbfB1 TYR 331 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.93 1nbfB1 TYR 331 HE2 -0.02 0.01 -0.19 -0.04 6.85 6.60 1nbfB1 ILE 332 H -0.07 0.50 0.36 -0.55 8.25 8.48 1nbfB1 ILE 332 HA -0.23 0.33 1.14 -0.75 4.18 4.67 1nbfB1 ILE 332 HB -0.38 -0.04 0.15 -0.04 1.89 1.58 1nbfB1 ILE 332 HG12 -0.27 0.01 -0.13 -0.04 1.49 1.06 1nbfB1 ILE 332 HG13 -0.19 -0.01 -0.41 -0.04 1.21 0.57 1nbfB1 ILE 332 HG23 -0.89 -0.01 -0.21 -0.04 0.93 -0.22 1nbfB1 ILE 332 HD13 -0.21 -0.01 -0.11 -0.04 0.88 0.50 1nbfB1 GLN 333 H -0.11 0.66 0.37 -0.55 8.47 8.84 1nbfB1 GLN 333 HA -0.07 0.20 1.16 -0.75 4.36 4.91 1nbfB1 GLN 333 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.13 1nbfB1 GLN 333 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 1nbfB1 GLN 333 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1nbfB1 GLN 333 HG3 -0.00 0.18 0.04 -0.04 2.39 2.56 1nbfB1 GLN 333 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1nbfB1 GLN 333 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1nbfB1 CYS 334 H 0.01 0.39 0.27 -0.55 8.50 8.62 1nbfB1 CYS 334 HA 0.05 0.08 0.78 -0.75 4.58 4.73 1nbfB1 CYS 334 HB2 0.11 0.01 0.12 -0.04 2.97 3.17 1nbfB1 CYS 334 HB3 0.06 -0.11 -0.05 -0.04 2.97 2.83 1nbfB1 LYS 335 H 0.03 0.51 0.37 -0.55 8.42 8.77 1nbfB1 LYS 335 HA 0.01 0.16 0.71 -0.75 4.32 4.45 1nbfB1 LYS 335 HB2 0.02 -0.05 0.21 -0.04 1.87 2.01 1nbfB1 LYS 335 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1nbfB1 LYS 335 HG2 0.01 0.03 -0.08 -0.04 1.46 1.38 1nbfB1 LYS 335 HG3 0.01 0.03 -0.16 -0.04 1.46 1.30 1nbfB1 LYS 335 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.52 1nbfB1 LYS 335 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1nbfB1 LYS 335 HE2 0.00 0.03 -0.12 -0.04 2.99 2.86 1nbfB1 LYS 335 HE3 0.00 0.02 -0.24 -0.04 2.99 2.73 1nbfB1 GLU 336 H 0.01 0.09 0.12 -0.55 8.60 8.28 1nbfB1 GLU 336 HA 0.00 0.23 0.80 -0.75 4.29 4.56 1nbfB1 GLU 336 HB2 0.00 0.02 0.23 -0.04 2.09 2.31 1nbfB1 GLU 336 HB3 0.00 0.02 0.16 -0.04 1.99 2.13 1nbfB1 GLU 336 HG2 0.01 -0.07 0.17 -0.04 2.34 2.42 1nbfB1 GLU 336 HG3 0.01 0.02 0.09 -0.04 2.34 2.43 1nbfB1 VAL 337 H -0.01 0.44 -0.57 -0.55 8.24 7.55 1nbfB1 VAL 337 HA -0.06 0.09 0.46 -0.75 4.13 3.86 1nbfB1 VAL 337 HB -0.28 0.08 0.06 -0.04 2.12 1.94 1nbfB1 VAL 337 HG13 -0.05 0.00 -0.43 -0.04 0.97 0.45 1nbfB1 VAL 337 HG23 -0.27 -0.02 -0.35 -0.04 0.95 0.27 1nbfB1 ASP 338 H -0.03 0.18 0.04 -0.55 8.40 8.04 1nbfB1 ASP 338 HA 0.03 0.20 0.87 -0.75 4.63 4.98 1nbfB1 ASP 338 HB2 0.02 -0.00 0.06 -0.04 2.71 2.74 1nbfB1 ASP 338 HB3 0.04 -0.00 0.22 -0.04 2.70 2.92 1nbfB1 TYR 339 H 0.09 0.31 0.00 -0.55 8.29 8.14 1nbfB1 TYR 339 HA 0.04 0.09 0.63 -0.75 4.56 4.57 1nbfB1 TYR 339 HB2 0.01 0.08 -0.30 -0.04 3.06 2.81 1nbfB1 TYR 339 HB3 0.02 -0.07 -0.09 -0.04 2.98 2.80 1nbfB1 TYR 339 HD2 0.19 -0.04 -0.03 -0.04 7.15 7.23 1nbfB1 TYR 339 HE2 0.22 -0.02 -0.03 -0.04 6.85 6.98 1nbfB1 ARG 340 H -0.17 0.20 0.19 -0.55 8.46 8.12 1nbfB1 ARG 340 HA -0.21 0.48 1.19 -0.75 4.34 5.04 1nbfB1 ARG 340 HB2 -0.06 -0.05 0.04 -0.04 1.90 1.79 1nbfB1 ARG 340 HB3 -0.09 -0.04 0.09 -0.04 1.80 1.72 1nbfB1 ARG 340 HG2 -0.06 -0.04 -0.13 -0.04 1.67 1.39 1nbfB1 ARG 340 HG3 -0.03 0.14 -0.03 -0.04 1.67 1.70 1nbfB1 ARG 340 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1nbfB1 ARG 340 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 1nbfB1 SER 341 H -0.21 0.50 0.37 -0.55 8.46 8.57 1nbfB1 SER 341 HA -0.15 0.11 0.95 -0.75 4.49 4.64 1nbfB1 SER 341 HB2 -0.34 0.01 -0.16 -0.04 3.95 3.42 1nbfB1 SER 341 HB3 -0.12 -0.04 0.09 -0.04 3.93 3.82 1nbfB1 ASP 342 H -0.02 0.12 0.20 -0.55 8.40 8.14 1nbfB1 ASP 342 HA 0.02 0.38 1.06 -0.75 4.63 5.34 1nbfB1 ASP 342 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 1nbfB1 ASP 342 HB3 0.03 -0.05 0.07 -0.04 2.70 2.70 1nbfB1 ARG 343 H 0.03 0.22 0.14 -0.55 8.46 8.29 1nbfB1 ARG 343 HA 0.03 0.04 0.61 -0.75 4.34 4.26 1nbfB1 ARG 343 HB2 0.01 0.04 -0.35 -0.04 1.90 1.56 1nbfB1 ARG 343 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 1nbfB1 ARG 343 HG2 0.03 0.07 0.15 -0.04 1.67 1.88 1nbfB1 ARG 343 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.61 1nbfB1 ARG 343 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.07 1nbfB1 ARG 343 HD3 0.03 0.08 -0.03 -0.04 3.22 3.27 1nbfB1 ARG 344 H 0.03 0.13 0.18 -0.55 8.46 8.26 1nbfB1 ARG 344 HA 0.05 0.28 1.04 -0.75 4.34 4.95 1nbfB1 ARG 344 HB2 0.04 -0.03 0.12 -0.04 1.90 2.00 1nbfB1 ARG 344 HB3 0.05 0.04 0.05 -0.04 1.80 1.91 1nbfB1 ARG 344 HG2 0.04 0.02 -0.02 -0.04 1.67 1.67 1nbfB1 ARG 344 HG3 0.03 -0.10 0.03 -0.04 1.67 1.60 1nbfB1 ARG 344 HD2 0.03 0.00 0.00 -0.04 3.22 3.21 1nbfB1 ARG 344 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1nbfB1 GLU 345 H 0.08 0.72 0.46 -0.55 8.60 9.31 1nbfB1 GLU 345 HA 0.07 0.10 0.92 -0.75 4.29 4.62 1nbfB1 GLU 345 HB2 0.08 -0.01 0.04 -0.04 2.09 2.16 1nbfB1 GLU 345 HB3 0.08 0.05 0.08 -0.04 1.99 2.16 1nbfB1 GLU 345 HG2 0.04 0.03 -0.13 -0.04 2.34 2.25 1nbfB1 GLU 345 HG3 0.04 -0.06 -0.78 -0.04 2.34 1.50 1nbfB1 ASP 346 H 0.10 0.09 0.20 -0.55 8.40 8.24 1nbfB1 ASP 346 HA 0.09 0.27 0.92 -0.75 4.63 5.16 1nbfB1 ASP 346 HB2 0.12 -0.06 0.10 -0.04 2.71 2.82 1nbfB1 ASP 346 HB3 0.08 0.04 0.14 -0.04 2.70 2.92 1nbfB1 TYR 347 H -0.16 0.55 0.41 -0.55 8.29 8.53 1nbfB1 TYR 347 HA 0.19 0.05 0.63 -0.75 4.56 4.67 1nbfB1 TYR 347 HB2 0.13 0.08 0.19 -0.04 3.06 3.42 1nbfB1 TYR 347 HB3 0.13 0.08 -0.14 -0.04 2.98 3.00 1nbfB1 TYR 347 HD2 0.12 0.00 -0.31 -0.04 7.15 6.92 1nbfB1 TYR 347 HE2 0.14 0.02 -0.27 -0.04 6.85 6.70 1nbfB1 TYR 348 H 0.38 0.07 0.22 -0.55 8.29 8.41 1nbfB1 TYR 348 HA -0.01 0.44 0.92 -0.75 4.56 5.16 1nbfB1 TYR 348 HB2 0.03 -0.06 0.02 -0.04 3.06 3.01 1nbfB1 TYR 348 HB3 -0.01 0.01 0.04 -0.04 2.98 2.97 1nbfB1 TYR 348 HD2 -0.02 -0.09 -0.31 -0.04 7.15 6.69 1nbfB1 TYR 348 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.64 1nbfB1 ASP 349 H 0.36 0.10 0.24 -0.55 8.40 8.55 1nbfB1 ASP 349 HA 0.21 0.22 0.54 -0.75 4.63 4.85 1nbfB1 ASP 349 HB2 0.12 0.03 0.05 -0.04 2.71 2.87 1nbfB1 ASP 349 HB3 0.19 0.09 -0.08 -0.04 2.70 2.86 1nbfB1 ILE 350 H 0.02 0.51 0.36 -0.55 8.25 8.59 1nbfB1 ILE 350 HA -0.08 0.19 1.04 -0.75 4.18 4.57 1nbfB1 ILE 350 HB -0.24 -0.05 0.04 -0.04 1.89 1.60 1nbfB1 ILE 350 HG12 -0.47 0.08 -0.18 -0.04 1.49 0.88 1nbfB1 ILE 350 HG13 -0.09 -0.05 -0.37 -0.04 1.21 0.67 1nbfB1 ILE 350 HG23 -0.59 0.02 -0.20 -0.04 0.93 0.12 1nbfB1 ILE 350 HD13 -0.50 0.01 -0.12 -0.04 0.88 0.23 1nbfB1 GLN 351 H 0.01 0.21 0.12 -0.55 8.47 8.26 1nbfB1 GLN 351 HA -0.05 0.23 0.76 -0.75 4.36 4.55 1nbfB1 GLN 351 HB2 0.08 0.01 0.18 -0.04 2.15 2.39 1nbfB1 GLN 351 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1nbfB1 GLN 351 HG2 0.06 0.01 -0.02 -0.04 2.40 2.40 1nbfB1 GLN 351 HG3 0.05 0.00 -0.05 -0.04 2.39 2.35 1nbfB1 GLN 351 HE21 0.05 0.01 -0.21 -0.04 6.97 6.78 1nbfB1 GLN 351 HE22 0.03 -0.01 -0.18 -0.04 7.69 7.49 1nbfB1 LEU 352 H -0.14 0.71 0.30 -0.55 8.37 8.69 1nbfB1 LEU 352 HA -0.12 0.18 0.87 -0.75 4.35 4.53 1nbfB1 LEU 352 HB2 -0.21 -0.04 -0.01 -0.04 1.64 1.33 1nbfB1 LEU 352 HB3 -0.18 0.06 -0.12 -0.04 1.64 1.36 1nbfB1 LEU 352 HG -0.32 0.01 -0.28 -0.04 1.64 1.00 1nbfB1 LEU 352 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1nbfB1 LEU 352 HD23 -0.89 0.02 -0.19 -0.04 0.89 -0.21 1nbfB1 SER 353 H -0.06 0.22 0.14 -0.55 8.46 8.21 1nbfB1 SER 353 HA -0.10 -0.01 0.52 -0.75 4.49 4.15 1nbfB1 SER 353 HB2 -0.04 0.05 0.14 -0.04 3.95 4.06 1nbfB1 SER 353 HB3 -0.04 0.06 -0.09 -0.04 3.93 3.82 1nbfB1 ILE 354 H -0.15 0.08 0.22 -0.55 8.25 7.85 1nbfB1 ILE 354 HA -0.30 0.21 0.80 -0.75 4.18 4.14 1nbfB1 ILE 354 HB -0.21 0.02 0.02 -0.04 1.89 1.68 1nbfB1 ILE 354 HG12 -0.36 -0.05 -0.15 -0.04 1.49 0.89 1nbfB1 ILE 354 HG13 -0.42 0.03 -0.35 -0.04 1.21 0.43 1nbfB1 ILE 354 HG23 -0.23 0.01 -0.24 -0.04 0.93 0.42 1nbfB1 ILE 354 HD13 -1.21 0.03 -0.35 -0.04 0.88 -0.69 1nbfB1 LYS 355 H -0.07 0.07 0.14 -0.55 8.42 8.01 1nbfB1 LYS 355 HA -0.00 0.00 0.38 -0.75 4.32 3.94 1nbfB1 LYS 355 HB2 -0.02 0.02 0.16 -0.04 1.87 2.00 1nbfB1 LYS 355 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 1nbfB1 LYS 355 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1nbfB1 LYS 355 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 1nbfB1 LYS 355 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1nbfB1 LYS 355 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1nbfB1 LYS 355 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1nbfB1 LYS 355 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1nbfB1 GLY 356 H 0.03 0.12 0.17 -0.55 8.43 8.21 1nbfB1 GLY 356 HA2 0.03 -0.04 0.33 -0.51 4.01 3.83 1nbfB1 GLY 356 HA3 0.03 0.10 0.51 -0.51 4.01 4.13 1nbfB1 LYS 357 H 0.08 0.67 -0.30 -0.55 8.42 8.32 1nbfB1 LYS 357 HA 0.09 0.04 0.80 -0.75 4.32 4.50 1nbfB1 LYS 357 HB2 0.26 0.15 0.03 -0.04 1.87 2.27 1nbfB1 LYS 357 HB3 0.23 -0.16 -0.10 -0.04 1.79 1.73 1nbfB1 LYS 357 HG2 0.05 0.07 -0.51 -0.04 1.46 1.03 1nbfB1 LYS 357 HG3 0.08 0.08 -0.23 -0.04 1.46 1.35 1nbfB1 LYS 357 HD2 0.08 -0.02 -0.26 -0.04 1.69 1.45 1nbfB1 LYS 357 HD3 0.07 0.07 -0.32 -0.04 1.68 1.46 1nbfB1 LYS 357 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1nbfB1 LYS 357 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 1nbfB1 LYS 358 H 0.06 0.08 0.15 -0.55 8.42 8.15 1nbfB1 LYS 358 HA 0.03 0.30 0.64 -0.75 4.32 4.53 1nbfB1 LYS 358 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.86 1nbfB1 LYS 358 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 1nbfB1 LYS 358 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1nbfB1 LYS 358 HG3 0.03 0.03 -0.09 -0.04 1.46 1.39 1nbfB1 LYS 358 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1nbfB1 LYS 358 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1nbfB1 LYS 358 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nbfB1 LYS 358 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1nbfB1 ASN 359 H -0.06 0.09 0.05 -0.55 8.53 8.06 1nbfB1 ASN 359 HA -0.94 0.26 0.66 -0.75 4.76 3.98 1nbfB1 ASN 359 HB2 -0.11 0.02 0.16 -0.04 2.88 2.91 1nbfB1 ASN 359 HB3 -0.19 0.12 -0.11 -0.04 2.79 2.56 1nbfB1 ASN 359 HD21 0.04 0.04 -0.05 -0.04 7.03 7.02 1nbfB1 ASN 359 HD22 -0.02 0.10 -0.13 -0.04 7.74 7.64 1nbfB1 ILE 360 H -0.42 0.62 0.30 -0.55 8.25 8.19 1nbfB1 ILE 360 HA 0.12 0.12 0.34 -0.75 4.18 4.00 1nbfB1 ILE 360 HB -0.42 -0.04 0.18 -0.04 1.89 1.57 1nbfB1 ILE 360 HG12 -0.03 0.13 0.05 -0.04 1.49 1.60 1nbfB1 ILE 360 HG13 0.10 -0.01 0.06 -0.04 1.21 1.32 1nbfB1 ILE 360 HG23 -0.24 0.01 -0.19 -0.04 0.93 0.47 1nbfB1 ILE 360 HD13 0.21 0.01 -0.08 -0.04 0.88 0.98 1nbfB1 PHE 361 H 0.07 0.11 -0.17 -0.55 8.34 7.79 1nbfB1 PHE 361 HA 0.13 0.13 0.46 -0.75 4.62 4.59 1nbfB1 PHE 361 HB2 0.04 -0.03 0.05 -0.04 3.15 3.16 1nbfB1 PHE 361 HB3 0.13 0.07 0.03 -0.04 3.06 3.24 1nbfB1 PHE 361 HD2 0.06 -0.02 0.03 -0.04 7.28 7.31 1nbfB1 PHE 361 HE2 0.01 0.05 0.05 -0.04 7.38 7.45 1nbfB1 PHE 361 HZ 0.03 0.11 0.11 -0.04 7.32 7.53 1nbfB1 GLU 362 H 0.16 0.11 -0.20 -0.55 8.60 8.12 1nbfB1 GLU 362 HA 0.15 0.10 0.48 -0.75 4.29 4.26 1nbfB1 GLU 362 HB2 0.09 -0.09 0.17 -0.04 2.09 2.23 1nbfB1 GLU 362 HB3 0.10 0.10 0.06 -0.04 1.99 2.21 1nbfB1 GLU 362 HG2 0.09 0.08 0.06 -0.04 2.34 2.53 1nbfB1 GLU 362 HG3 0.10 -0.05 0.03 -0.04 2.34 2.37 1nbfB1 SER 363 H 0.13 0.29 -0.34 -0.55 8.46 8.00 1nbfB1 SER 363 HA 0.07 0.11 0.47 -0.75 4.49 4.38 1nbfB1 SER 363 HB2 0.40 0.07 0.02 -0.04 3.95 4.40 1nbfB1 SER 363 HB3 0.12 0.10 0.12 -0.04 3.93 4.23 1nbfB1 PHE 364 H 0.07 0.48 -0.05 -0.55 8.34 8.29 1nbfB1 PHE 364 HA -0.21 0.07 0.50 -0.75 4.62 4.22 1nbfB1 PHE 364 HB2 -0.72 0.05 0.16 -0.04 3.15 2.60 1nbfB1 PHE 364 HB3 -2.21 0.00 -0.04 -0.04 3.06 0.77 1nbfB1 PHE 364 HD2 -0.45 0.08 -0.02 -0.04 7.28 6.85 1nbfB1 PHE 364 HE2 -0.63 -0.00 -0.09 -0.04 7.38 6.61 1nbfB1 PHE 364 HZ -0.50 0.00 -0.12 -0.04 7.32 6.66 1nbfB1 VAL 365 H 0.11 0.43 -0.20 -0.55 8.24 8.04 1nbfB1 VAL 365 HA 0.36 0.05 0.36 -0.75 4.13 4.14 1nbfB1 VAL 365 HB 0.16 0.06 0.15 -0.04 2.12 2.44 1nbfB1 VAL 365 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.97 1nbfB1 VAL 365 HG23 0.33 0.05 0.03 -0.04 0.95 1.32 1nbfB1 ASP 366 H 0.08 0.38 -0.33 -0.55 8.40 7.98 1nbfB1 ASP 366 HA 0.04 0.02 0.45 -0.75 4.63 4.38 1nbfB1 ASP 366 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 1nbfB1 ASP 366 HB3 0.02 0.11 0.17 -0.04 2.70 2.96 1nbfB1 TYR 367 H 0.08 0.34 -0.23 -0.55 8.29 7.92 1nbfB1 TYR 367 HA -0.09 -0.02 0.41 -0.75 4.56 4.11 1nbfB1 TYR 367 HB2 -0.25 0.02 0.20 -0.04 3.06 2.99 1nbfB1 TYR 367 HB3 -0.08 0.09 0.14 -0.04 2.98 3.10 1nbfB1 TYR 367 HD2 -0.15 0.05 -0.11 -0.04 7.15 6.90 1nbfB1 TYR 367 HE2 -0.26 -0.02 0.00 -0.04 6.85 6.53 1nbfB1 VAL 368 H 0.18 0.38 -0.22 -0.55 8.24 8.02 1nbfB1 VAL 368 HA 0.07 0.15 0.84 -0.75 4.13 4.43 1nbfB1 VAL 368 HB 0.22 0.01 0.25 -0.04 2.12 2.56 1nbfB1 VAL 368 HG13 0.39 -0.02 0.03 -0.04 0.97 1.34 1nbfB1 VAL 368 HG23 0.34 0.02 -0.02 -0.04 0.95 1.25 1nbfB1 ALA 369 H 0.03 0.26 -0.39 -0.55 8.40 7.76 1nbfB1 ALA 369 HA 0.06 -0.08 0.48 -0.75 4.34 4.05 1nbfB1 ALA 369 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1nbfB1 VAL 370 H 0.02 0.01 0.21 -0.55 8.24 7.94 1nbfB1 VAL 370 HA -0.09 0.20 0.63 -0.75 4.13 4.11 1nbfB1 VAL 370 HB 0.01 -0.08 0.11 -0.04 2.12 2.12 1nbfB1 VAL 370 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 1nbfB1 VAL 370 HG23 0.09 -0.00 0.03 -0.04 0.95 1.03 1nbfB1 GLU 371 H -0.12 0.81 0.46 -0.55 8.60 9.21 1nbfB1 GLU 371 HA -0.05 0.13 0.98 -0.75 4.29 4.60 1nbfB1 GLU 371 HB2 -0.12 0.10 0.20 -0.04 2.09 2.23 1nbfB1 GLU 371 HB3 -0.07 -0.00 -0.03 -0.04 1.99 1.84 1nbfB1 GLU 371 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.23 1nbfB1 GLU 371 HG3 -0.10 0.19 -0.10 -0.04 2.34 2.29 1nbfB1 GLN 372 H -0.03 0.15 0.21 -0.55 8.47 8.25 1nbfB1 GLN 372 HA -0.03 0.23 0.91 -0.75 4.36 4.72 1nbfB1 GLN 372 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 1nbfB1 GLN 372 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1nbfB1 GLN 372 HG2 -0.01 0.02 -0.00 -0.04 2.40 2.37 1nbfB1 GLN 372 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.32 1nbfB1 GLN 372 HE21 -0.01 0.01 -0.17 -0.04 6.97 6.76 1nbfB1 GLN 372 HE22 -0.01 0.04 -0.24 -0.04 7.69 7.44 1nbfB1 LEU 373 H -0.01 0.79 0.35 -0.55 8.37 8.95 1nbfB1 LEU 373 HA -0.00 0.18 0.82 -0.75 4.35 4.59 1nbfB1 LEU 373 HB2 0.03 -0.20 0.29 -0.04 1.64 1.72 1nbfB1 LEU 373 HB3 0.05 0.29 0.20 -0.04 1.64 2.14 1nbfB1 LEU 373 HG -0.06 -0.04 -0.21 -0.04 1.64 1.29 1nbfB1 LEU 373 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1nbfB1 LEU 373 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.81 1nbfB1 ASP 374 H 0.00 0.23 -0.18 -0.55 8.40 7.91 1nbfB1 ASP 374 HA 0.02 0.17 0.75 -0.75 4.63 4.82 1nbfB1 ASP 374 HB2 0.00 0.02 -0.08 -0.04 2.71 2.61 1nbfB1 ASP 374 HB3 0.01 -0.10 0.10 -0.04 2.70 2.66 1nbfB1 GLY 375 H 0.01 0.13 0.10 -0.55 8.43 8.13 1nbfB1 GLY 375 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 1nbfB1 GLY 375 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 1nbfB1 ASP 376 H 0.01 0.11 0.16 -0.55 8.40 8.13 1nbfB1 ASP 376 HA 0.00 0.07 0.46 -0.75 4.63 4.41 1nbfB1 ASP 376 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 1nbfB1 ASP 376 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 1nbfB1 ASN 377 H 0.01 0.59 -0.39 -0.55 8.53 8.20 1nbfB1 ASN 377 HA 0.01 0.20 0.83 -0.75 4.76 5.05 1nbfB1 ASN 377 HB2 0.00 -0.01 0.06 -0.04 2.88 2.90 1nbfB1 ASN 377 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 1nbfB1 ASN 377 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.89 1nbfB1 ASN 377 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.60 1nbfB1 LYS 378 H 0.02 0.25 -0.32 -0.55 8.42 7.82 1nbfB1 LYS 378 HA 0.06 0.25 0.28 -0.75 4.32 4.16 1nbfB1 LYS 378 HB2 0.02 -0.04 -0.08 -0.04 1.87 1.73 1nbfB1 LYS 378 HB3 0.05 0.08 -0.20 -0.04 1.79 1.67 1nbfB1 LYS 378 HG2 0.03 0.06 -0.09 -0.04 1.46 1.43 1nbfB1 LYS 378 HG3 0.02 0.05 -0.29 -0.04 1.46 1.20 1nbfB1 LYS 378 HD2 0.03 0.04 -0.36 -0.04 1.69 1.36 1nbfB1 LYS 378 HD3 0.02 -0.13 -0.08 -0.04 1.68 1.45 1nbfB1 LYS 378 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1nbfB1 LYS 378 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1nbfB1 TYR 379 H 0.18 0.47 0.32 -0.55 8.29 8.70 1nbfB1 TYR 379 HA 0.02 0.10 0.56 -0.75 4.56 4.48 1nbfB1 TYR 379 HB2 0.01 0.01 0.01 -0.04 3.06 3.06 1nbfB1 TYR 379 HB3 0.03 0.01 0.02 -0.04 2.98 3.00 1nbfB1 TYR 379 HD2 0.06 -0.03 -0.17 -0.04 7.15 6.97 1nbfB1 TYR 379 HE2 0.22 -0.01 -0.15 -0.04 6.85 6.87 1nbfB1 ASP 380 H -0.25 0.20 0.09 -0.55 8.40 7.90 1nbfB1 ASP 380 HA -0.20 0.08 0.54 -0.75 4.63 4.30 1nbfB1 ASP 380 HB2 -0.10 0.05 0.03 -0.04 2.71 2.64 1nbfB1 ASP 380 HB3 -0.18 0.02 0.16 -0.04 2.70 2.67 1nbfB1 ALA 381 H -0.23 0.54 0.09 -0.55 8.40 8.26 1nbfB1 ALA 381 HA -0.31 0.15 0.47 -0.75 4.34 3.89 1nbfB1 ALA 381 HB3 0.05 -0.00 -0.09 -0.04 1.41 1.33 1nbfB1 GLY 382 H -0.14 0.22 -0.02 -0.55 8.43 7.94 1nbfB1 GLY 382 HA2 -0.10 0.07 0.22 -0.51 4.01 3.69 1nbfB1 GLY 382 HA3 -0.16 0.23 0.73 -0.51 4.01 4.30 1nbfB1 GLU 383 H -0.18 0.25 0.01 -0.55 8.60 8.13 1nbfB1 GLU 383 HA -0.09 0.12 0.90 -0.75 4.29 4.47 1nbfB1 GLU 383 HB2 -0.10 0.00 0.10 -0.04 2.09 2.05 1nbfB1 GLU 383 HB3 -0.14 0.05 0.22 -0.04 1.99 2.08 1nbfB1 GLU 383 HG2 -0.06 0.02 0.03 -0.04 2.34 2.28 1nbfB1 GLU 383 HG3 -0.07 0.03 -0.01 -0.04 2.34 2.25 1nbfB1 HIS 384 H -0.03 -0.29 -0.10 -0.55 8.41 7.44 1nbfB1 HIS 384 HA -0.05 0.11 0.44 -0.75 4.63 4.38 1nbfB1 HIS 384 HB2 -0.12 -0.05 -0.26 -0.04 3.26 2.79 1nbfB1 HIS 384 HB3 -0.03 0.01 -0.07 -0.04 3.20 3.07 1nbfB1 HIS 384 HD2 -0.38 0.06 -0.22 -0.04 6.97 6.39 1nbfB1 HIS 384 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1nbfB1 GLY 385 H -0.03 -0.33 0.39 -0.55 8.43 7.91 1nbfB1 GLY 385 HA2 -0.04 0.08 0.42 -0.51 4.01 3.96 1nbfB1 GLY 385 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 1nbfB1 LEU 386 H -0.01 0.08 0.14 -0.55 8.37 8.04 1nbfB1 LEU 386 HA -0.03 0.22 0.42 -0.75 4.35 4.21 1nbfB1 LEU 386 HB2 -0.00 -0.05 0.17 -0.04 1.64 1.72 1nbfB1 LEU 386 HB3 0.01 0.04 -0.08 -0.04 1.64 1.57 1nbfB1 LEU 386 HG -0.02 -0.09 0.04 -0.04 1.64 1.52 1nbfB1 LEU 386 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1nbfB1 LEU 386 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.63 1nbfB1 GLN 387 H 0.04 0.78 0.40 -0.55 8.47 9.14 1nbfB1 GLN 387 HA 0.04 0.14 0.90 -0.75 4.36 4.69 1nbfB1 GLN 387 HB2 0.15 0.02 0.02 -0.04 2.15 2.29 1nbfB1 GLN 387 HB3 0.09 -0.05 0.03 -0.04 2.02 2.05 1nbfB1 GLN 387 HG2 0.05 0.23 -0.47 -0.04 2.40 2.17 1nbfB1 GLN 387 HG3 0.04 -0.10 -0.14 -0.04 2.39 2.15 1nbfB1 GLN 387 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 1nbfB1 GLN 387 HE22 -0.03 -0.04 -0.06 -0.04 7.69 7.52 1nbfB1 GLU 388 H 0.05 0.09 0.24 -0.55 8.60 8.43 1nbfB1 GLU 388 HA 0.05 0.35 0.88 -0.75 4.29 4.82 1nbfB1 GLU 388 HB2 0.03 -0.08 0.24 -0.04 2.09 2.23 1nbfB1 GLU 388 HB3 0.02 0.03 0.05 -0.04 1.99 2.06 1nbfB1 GLU 388 HG2 0.02 0.03 0.12 -0.04 2.34 2.48 1nbfB1 GLU 388 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 1nbfB1 ALA 389 H 0.03 0.35 0.37 -0.55 8.40 8.61 1nbfB1 ALA 389 HA 0.00 0.12 0.84 -0.75 4.34 4.55 1nbfB1 ALA 389 HB3 -0.03 0.02 -0.15 -0.04 1.41 1.21 1nbfB1 GLU 390 H -0.07 0.63 0.40 -0.55 8.60 9.02 1nbfB1 GLU 390 HA -0.07 0.29 1.22 -0.75 4.29 4.98 1nbfB1 GLU 390 HB2 -0.05 0.07 0.03 -0.04 2.09 2.10 1nbfB1 GLU 390 HB3 -0.03 -0.08 -0.05 -0.04 1.99 1.79 1nbfB1 GLU 390 HG2 -0.01 0.04 0.12 -0.04 2.34 2.44 1nbfB1 GLU 390 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 1nbfB1 LYS 391 H -0.14 0.52 0.33 -0.55 8.42 8.58 1nbfB1 LYS 391 HA -0.31 0.35 1.07 -0.75 4.32 4.67 1nbfB1 LYS 391 HB2 -0.17 -0.06 -0.02 -0.04 1.87 1.58 1nbfB1 LYS 391 HB3 -0.16 -0.02 0.10 -0.04 1.79 1.67 1nbfB1 LYS 391 HG2 -0.24 0.03 -0.16 -0.04 1.46 1.05 1nbfB1 LYS 391 HG3 -0.21 0.02 -0.06 -0.04 1.46 1.16 1nbfB1 LYS 391 HD2 -0.11 -0.03 -0.07 -0.04 1.69 1.45 1nbfB1 LYS 391 HD3 -0.13 -0.00 -0.07 -0.04 1.68 1.44 1nbfB1 LYS 391 HE2 -0.10 0.00 -0.09 -0.04 2.99 2.76 1nbfB1 LYS 391 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.79 1nbfB1 GLY 392 H -0.84 0.54 0.40 -0.55 8.43 7.98 1nbfB1 GLY 392 HA2 -0.32 0.27 0.80 -0.51 4.01 4.25 1nbfB1 GLY 392 HA3 -0.74 -0.00 0.29 -0.51 4.01 3.05 1nbfB1 VAL 393 H -0.16 0.35 0.18 -0.55 8.24 8.06 1nbfB1 VAL 393 HA -0.10 0.25 1.28 -0.75 4.13 4.80 1nbfB1 VAL 393 HB -0.17 0.17 0.11 -0.04 2.12 2.18 1nbfB1 VAL 393 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.64 1nbfB1 VAL 393 HG23 -0.21 -0.03 -0.11 -0.04 0.95 0.56 1nbfB1 LYS 394 H -0.00 0.57 0.42 -0.55 8.42 8.85 1nbfB1 LYS 394 HA 0.07 0.22 0.79 -0.75 4.32 4.66 1nbfB1 LYS 394 HB2 0.13 -0.05 0.04 -0.04 1.87 1.94 1nbfB1 LYS 394 HB3 0.11 -0.00 -0.03 -0.04 1.79 1.82 1nbfB1 LYS 394 HG2 0.25 0.06 -0.35 -0.04 1.46 1.38 1nbfB1 LYS 394 HG3 0.11 -0.06 -0.10 -0.04 1.46 1.37 1nbfB1 LYS 394 HD2 0.14 0.02 -0.24 -0.04 1.69 1.57 1nbfB1 LYS 394 HD3 0.22 0.07 0.11 -0.04 1.68 2.03 1nbfB1 LYS 394 HE2 0.17 0.02 -0.00 -0.04 2.99 3.13 1nbfB1 LYS 394 HE3 0.20 0.10 0.02 -0.04 2.99 3.27 1nbfB1 PHE 395 H 0.26 0.67 0.33 -0.55 8.34 9.05 1nbfB1 PHE 395 HA 0.12 0.08 1.06 -0.75 4.62 5.13 1nbfB1 PHE 395 HB2 0.13 0.10 0.03 -0.04 3.15 3.37 1nbfB1 PHE 395 HB3 0.13 0.05 -0.08 -0.04 3.06 3.11 1nbfB1 PHE 395 HD2 0.11 0.14 -0.01 -0.04 7.28 7.48 1nbfB1 PHE 395 HE2 -0.51 -0.01 -0.09 -0.04 7.38 6.73 1nbfB1 PHE 395 HZ -1.07 -0.03 -0.08 -0.04 7.32 6.10 1nbfB1 LEU 396 H 0.22 0.58 0.52 -0.55 8.37 9.14 1nbfB1 LEU 396 HA 0.12 0.01 0.79 -0.75 4.35 4.51 1nbfB1 LEU 396 HB2 0.12 0.07 0.00 -0.04 1.64 1.80 1nbfB1 LEU 396 HB3 0.08 -0.01 -0.00 -0.04 1.64 1.67 1nbfB1 LEU 396 HG 0.08 -0.04 -0.20 -0.04 1.64 1.44 1nbfB1 LEU 396 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 1nbfB1 LEU 396 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 1nbfB1 THR 397 H 0.25 0.49 0.36 -0.55 8.28 8.84 1nbfB1 THR 397 HA 0.12 0.20 0.74 -0.75 4.39 4.70 1nbfB1 THR 397 HB 0.05 0.11 0.04 -0.04 4.32 4.48 1nbfB1 THR 397 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.04 1nbfB1 LEU 398 H 0.10 0.29 0.13 -0.55 8.37 8.35 1nbfB1 LEU 398 HA 0.14 0.15 0.71 -0.75 4.35 4.59 1nbfB1 LEU 398 HB2 0.17 -0.06 0.01 -0.04 1.64 1.73 1nbfB1 LEU 398 HB3 -0.03 0.07 -0.07 -0.04 1.64 1.57 1nbfB1 LEU 398 HG 0.05 -0.06 -0.50 -0.04 1.64 1.08 1nbfB1 LEU 398 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1nbfB1 LEU 398 HD23 -0.48 0.02 -0.08 -0.04 0.89 0.31 1nbfB1 PRO 399 HA -0.03 0.15 0.43 -0.51 4.44 4.49 1nbfB1 PRO 399 HB2 -0.12 0.24 -0.20 -0.04 2.28 2.16 1nbfB1 PRO 399 HB3 -0.16 0.17 -0.59 -0.04 2.02 1.39 1nbfB1 PRO 399 HG2 0.02 -0.04 -0.33 -0.04 2.03 1.64 1nbfB1 PRO 399 HG3 -0.04 0.20 -0.17 -0.04 2.03 1.98 1nbfB1 PRO 399 HD2 0.06 -0.01 0.04 -0.04 3.68 3.73 1nbfB1 PRO 399 HD3 -0.02 0.08 -0.09 -0.04 3.65 3.59 1nbfB1 PRO 400 HA -0.04 -0.10 0.50 -0.51 4.44 4.29 1nbfB1 PRO 400 HB2 -0.17 0.06 0.21 -0.04 2.28 2.33 1nbfB1 PRO 400 HB3 -0.11 -0.09 0.14 -0.04 2.02 1.91 1nbfB1 PRO 400 HG2 -0.12 0.15 0.20 -0.04 2.03 2.22 1nbfB1 PRO 400 HG3 -0.08 -0.06 0.13 -0.04 2.03 1.97 1nbfB1 PRO 400 HD2 -0.16 0.30 0.23 -0.04 3.68 4.00 1nbfB1 PRO 400 HD3 -0.08 0.10 0.20 -0.04 3.65 3.83 1nbfB1 VAL 401 H -0.18 0.73 0.08 -0.55 8.24 8.32 1nbfB1 VAL 401 HA 0.05 0.14 0.99 -0.75 4.13 4.56 1nbfB1 VAL 401 HB -0.59 0.08 0.05 -0.04 2.12 1.62 1nbfB1 VAL 401 HG13 0.18 -0.02 -0.16 -0.04 0.97 0.92 1nbfB1 VAL 401 HG23 -0.25 -0.02 -0.06 -0.04 0.95 0.58 1nbfB1 LEU 402 H 0.22 0.84 0.29 -0.55 8.37 9.18 1nbfB1 LEU 402 HA 0.08 0.19 0.82 -0.75 4.35 4.68 1nbfB1 LEU 402 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.59 1nbfB1 LEU 402 HB3 0.03 -0.15 -0.01 -0.04 1.64 1.46 1nbfB1 LEU 402 HG -0.28 0.08 -0.14 -0.04 1.64 1.25 1nbfB1 LEU 402 HD13 -0.74 -0.03 -0.16 -0.04 0.93 -0.04 1nbfB1 LEU 402 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 1nbfB1 HIS 403 H 0.19 0.31 0.21 -0.55 8.41 8.58 1nbfB1 HIS 403 HA 0.10 0.27 1.00 -0.75 4.63 5.25 1nbfB1 HIS 403 HB2 0.11 0.16 0.30 -0.04 3.26 3.80 1nbfB1 HIS 403 HB3 0.04 -0.10 0.01 -0.04 3.20 3.10 1nbfB1 HIS 403 HD2 0.20 0.03 -0.40 -0.04 6.97 6.76 1nbfB1 HIS 403 HE1 -0.19 -0.04 -0.08 -0.04 7.75 7.39 1nbfB1 LEU 404 H 0.08 0.85 0.41 -0.55 8.37 9.16 1nbfB1 LEU 404 HA -0.03 0.15 1.10 -0.75 4.35 4.81 1nbfB1 LEU 404 HB2 0.04 -0.09 0.13 -0.04 1.64 1.68 1nbfB1 LEU 404 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 1nbfB1 LEU 404 HG 0.11 0.04 -0.34 -0.04 1.64 1.41 1nbfB1 LEU 404 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.77 1nbfB1 LEU 404 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.63 1nbfB1 GLN 405 H -0.09 0.82 0.33 -0.55 8.47 8.98 1nbfB1 GLN 405 HA -0.29 0.18 1.03 -0.75 4.36 4.52 1nbfB1 GLN 405 HB2 -0.13 -0.05 -0.05 -0.04 2.15 1.88 1nbfB1 GLN 405 HB3 -0.07 0.00 0.05 -0.04 2.02 1.96 1nbfB1 GLN 405 HG2 -0.12 0.05 -0.42 -0.04 2.40 1.87 1nbfB1 GLN 405 HG3 -0.45 -0.02 -0.06 -0.04 2.39 1.82 1nbfB1 GLN 405 HE21 0.23 -0.01 -0.11 -0.04 6.97 7.03 1nbfB1 GLN 405 HE22 0.34 0.01 -0.11 -0.04 7.69 7.89 1nbfB1 LEU 406 H -0.24 0.81 0.32 -0.55 8.37 8.71 1nbfB1 LEU 406 HA -0.26 0.11 0.63 -0.75 4.35 4.08 1nbfB1 LEU 406 HB2 -0.10 0.01 0.20 -0.04 1.64 1.72 1nbfB1 LEU 406 HB3 -0.37 0.02 -0.04 -0.04 1.64 1.21 1nbfB1 LEU 406 HG -0.13 0.10 -0.16 -0.04 1.64 1.41 1nbfB1 LEU 406 HD13 -0.02 0.04 -0.30 -0.04 0.93 0.61 1nbfB1 LEU 406 HD23 -0.14 -0.03 -0.22 -0.04 0.89 0.46 1nbfB1 MET 407 H -0.25 0.72 0.25 -0.55 8.47 8.64 1nbfB1 MET 407 HA -0.60 0.03 0.43 -0.75 4.52 3.63 1nbfB1 MET 407 HB2 -0.16 -0.13 0.30 -0.04 2.15 2.12 1nbfB1 MET 407 HB3 -0.06 0.01 0.21 -0.04 2.03 2.14 1nbfB1 MET 407 HG2 -0.09 0.12 -0.20 -0.04 2.63 2.42 1nbfB1 MET 407 HG3 -0.02 -0.02 -0.16 -0.04 2.56 2.32 1nbfB1 MET 407 HE3 0.22 0.00 -0.03 -0.04 2.10 2.26 1nbfB1 ARG 408 H -0.55 0.65 0.10 -0.55 8.46 8.11 1nbfB1 ARG 408 HA -0.25 0.08 0.62 -0.75 4.34 4.04 1nbfB1 ARG 408 HB2 -0.26 -0.00 0.19 -0.04 1.90 1.79 1nbfB1 ARG 408 HB3 -0.18 0.02 0.29 -0.04 1.80 1.88 1nbfB1 ARG 408 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.46 1nbfB1 ARG 408 HG3 -0.17 -0.07 -0.07 -0.04 1.67 1.31 1nbfB1 ARG 408 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1nbfB1 ARG 408 HD3 -0.04 -0.00 0.02 -0.04 3.22 3.16 1nbfB1 PHE 409 H -0.31 0.49 -0.40 -0.55 8.34 7.57 1nbfB1 PHE 409 HA -0.04 0.21 0.78 -0.75 4.62 4.81 1nbfB1 PHE 409 HB2 -0.03 -0.03 0.03 -0.04 3.15 3.08 1nbfB1 PHE 409 HB3 -0.09 0.03 -0.01 -0.04 3.06 2.94 1nbfB1 PHE 409 HD2 -0.10 0.04 -0.18 -0.04 7.28 7.01 1nbfB1 PHE 409 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 1nbfB1 PHE 409 HZ 0.10 -0.00 -0.10 -0.04 7.32 7.28 1nbfB1 MET 410 H 0.16 0.46 0.39 -0.55 8.47 8.93 1nbfB1 MET 410 HA 0.14 0.11 0.55 -0.75 4.52 4.57 1nbfB1 MET 410 HB2 0.06 0.00 0.13 -0.04 2.15 2.30 1nbfB1 MET 410 HB3 0.07 0.08 -0.09 -0.04 2.03 2.05 1nbfB1 MET 410 HG2 0.04 0.03 -0.13 -0.04 2.63 2.53 1nbfB1 MET 410 HG3 0.03 -0.03 -0.30 -0.04 2.56 2.21 1nbfB1 MET 410 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 1nbfB1 TYR 411 H 0.14 0.25 0.20 -0.55 8.29 8.32 1nbfB1 TYR 411 HA -0.01 0.35 1.08 -0.75 4.56 5.22 1nbfB1 TYR 411 HB2 -0.05 -0.02 -0.10 -0.04 3.06 2.85 1nbfB1 TYR 411 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.96 1nbfB1 TYR 411 HD2 -0.04 -0.03 -0.26 -0.04 7.15 6.79 1nbfB1 TYR 411 HE2 -0.02 0.00 -0.18 -0.04 6.85 6.61 1nbfB1 ASP 412 H -0.62 0.55 0.23 -0.55 8.40 8.01 1nbfB1 ASP 412 HA -0.11 0.25 0.97 -0.75 4.63 4.99 1nbfB1 ASP 412 HB2 -0.12 0.08 -0.00 -0.04 2.71 2.63 1nbfB1 ASP 412 HB3 -0.22 -0.05 0.14 -0.04 2.70 2.53 1nbfB1 PRO 413 HA 0.16 0.10 0.49 -0.51 4.44 4.69 1nbfB1 PRO 413 HB2 0.04 -0.01 0.12 -0.04 2.28 2.39 1nbfB1 PRO 413 HB3 0.10 0.07 0.07 -0.04 2.02 2.22 1nbfB1 PRO 413 HG2 0.08 0.07 0.08 -0.04 2.03 2.22 1nbfB1 PRO 413 HG3 0.25 0.05 -0.00 -0.04 2.03 2.29 1nbfB1 PRO 413 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 1nbfB1 PRO 413 HD3 0.07 0.44 0.12 -0.04 3.65 4.23 1nbfB1 GLN 414 H -0.03 0.13 -0.04 -0.55 8.47 7.98 1nbfB1 GLN 414 HA -0.01 0.16 0.43 -0.75 4.36 4.19 1nbfB1 GLN 414 HB2 -0.02 0.05 0.02 -0.04 2.15 2.17 1nbfB1 GLN 414 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1nbfB1 GLN 414 HG2 -0.02 -0.08 0.09 -0.04 2.40 2.35 1nbfB1 GLN 414 HG3 -0.03 0.01 -0.03 -0.04 2.39 2.30 1nbfB1 GLN 414 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1nbfB1 GLN 414 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 1nbfB1 THR 415 H -0.10 0.03 -0.38 -0.55 8.28 7.28 1nbfB1 THR 415 HA -0.04 0.27 0.93 -0.75 4.39 4.79 1nbfB1 THR 415 HB -0.05 0.04 0.07 -0.04 4.32 4.34 1nbfB1 THR 415 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.01 1nbfB1 ASP 416 H -0.15 0.18 -0.25 -0.55 8.40 7.63 1nbfB1 ASP 416 HA -0.25 -0.00 0.35 -0.75 4.63 3.97 1nbfB1 ASP 416 HB2 0.06 0.05 0.01 -0.04 2.71 2.78 1nbfB1 ASP 416 HB3 0.00 0.08 -0.19 -0.04 2.70 2.56 1nbfB1 GLN 417 H -0.59 0.20 0.06 -0.55 8.47 7.60 1nbfB1 GLN 417 HA -0.04 0.18 0.92 -0.75 4.36 4.67 1nbfB1 GLN 417 HB2 -0.11 0.03 -0.31 -0.04 2.15 1.71 1nbfB1 GLN 417 HB3 -0.12 -0.10 -0.06 -0.04 2.02 1.69 1nbfB1 GLN 417 HG2 0.00 0.11 0.03 -0.04 2.40 2.51 1nbfB1 GLN 417 HG3 -0.02 0.07 0.01 -0.04 2.39 2.41 1nbfB1 GLN 417 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1nbfB1 GLN 417 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 1nbfB1 ASN 418 H 0.06 0.17 0.19 -0.55 8.53 8.40 1nbfB1 ASN 418 HA 0.09 0.16 0.75 -0.75 4.76 5.01 1nbfB1 ASN 418 HB2 -0.03 -0.05 0.12 -0.04 2.88 2.88 1nbfB1 ASN 418 HB3 -0.04 -0.02 0.02 -0.04 2.79 2.71 1nbfB1 ASN 418 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.96 1nbfB1 ASN 418 HD22 -0.09 -0.01 0.02 -0.04 7.74 7.61 1nbfB1 ILE 419 H 0.05 0.54 0.33 -0.55 8.25 8.63 1nbfB1 ILE 419 HA 0.04 0.11 0.89 -0.75 4.18 4.46 1nbfB1 ILE 419 HB 0.02 -0.04 -0.03 -0.04 1.89 1.80 1nbfB1 ILE 419 HG12 0.00 0.08 -0.19 -0.04 1.49 1.34 1nbfB1 ILE 419 HG13 -0.02 -0.06 -0.95 -0.04 1.21 0.14 1nbfB1 ILE 419 HG23 0.02 0.03 -0.12 -0.04 0.93 0.81 1nbfB1 ILE 419 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.64 1nbfB1 LYS 420 H 0.03 0.11 0.17 -0.55 8.42 8.18 1nbfB1 LYS 420 HA 0.04 0.22 0.82 -0.75 4.32 4.64 1nbfB1 LYS 420 HB2 -0.00 -0.19 0.12 -0.04 1.87 1.76 1nbfB1 LYS 420 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1nbfB1 LYS 420 HG2 -0.04 -0.00 -0.46 -0.04 1.46 0.92 1nbfB1 LYS 420 HG3 -0.09 0.18 0.05 -0.04 1.46 1.56 1nbfB1 LYS 420 HD2 0.03 -0.15 -0.19 -0.04 1.69 1.34 1nbfB1 LYS 420 HD3 0.04 0.14 0.01 -0.04 1.68 1.83 1nbfB1 LYS 420 HE2 0.01 0.00 -0.18 -0.04 2.99 2.78 1nbfB1 LYS 420 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.76 1nbfB1 ILE 421 H -0.05 0.58 -0.16 -0.55 8.25 8.08 1nbfB1 ILE 421 HA -0.02 0.04 0.65 -0.75 4.18 4.10 1nbfB1 ILE 421 HB -0.09 -0.03 0.08 -0.04 1.89 1.80 1nbfB1 ILE 421 HG12 -0.01 -0.01 -0.11 -0.04 1.49 1.32 1nbfB1 ILE 421 HG13 0.00 0.01 -0.29 -0.04 1.21 0.89 1nbfB1 ILE 421 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1nbfB1 ILE 421 HD13 -0.03 0.02 0.01 -0.04 0.88 0.85 1nbfB1 ASN 422 H -0.05 0.14 0.13 -0.55 8.53 8.20 1nbfB1 ASN 422 HA -0.04 0.28 0.76 -0.75 4.76 5.01 1nbfB1 ASN 422 HB2 -0.17 -0.08 0.10 -0.04 2.88 2.69 1nbfB1 ASN 422 HB3 -0.14 0.00 0.22 -0.04 2.79 2.84 1nbfB1 ASN 422 HD21 -0.09 -0.02 0.02 -0.04 7.03 6.89 1nbfB1 ASN 422 HD22 -0.24 -0.07 0.02 -0.04 7.74 7.40 1nbfB1 ASP 423 H -0.02 -0.04 -0.20 -0.55 8.40 7.59 1nbfB1 ASP 423 HA -0.01 -0.07 0.34 -0.75 4.63 4.14 1nbfB1 ASP 423 HB2 0.02 0.08 -0.13 -0.04 2.71 2.64 1nbfB1 ASP 423 HB3 0.03 0.06 0.05 -0.04 2.70 2.79 1nbfB1 ARG 424 H 0.01 -0.03 0.11 -0.55 8.46 8.00 1nbfB1 ARG 424 HA 0.05 0.40 0.21 -0.75 4.34 4.25 1nbfB1 ARG 424 HB2 -0.03 0.10 -0.02 -0.04 1.90 1.90 1nbfB1 ARG 424 HB3 -0.00 -0.13 0.11 -0.04 1.80 1.74 1nbfB1 ARG 424 HG2 -0.03 -0.01 -0.29 -0.04 1.67 1.30 1nbfB1 ARG 424 HG3 0.02 0.03 -0.10 -0.04 1.67 1.57 1nbfB1 ARG 424 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 1nbfB1 ARG 424 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 1nbfB1 PHE 425 H 0.12 0.58 0.20 -0.55 8.34 8.69 1nbfB1 PHE 425 HA -0.05 0.14 0.49 -0.75 4.62 4.44 1nbfB1 PHE 425 HB2 -0.01 0.08 -0.27 -0.04 3.15 2.91 1nbfB1 PHE 425 HB3 0.04 0.04 0.02 -0.04 3.06 3.13 1nbfB1 PHE 425 HD2 0.05 0.17 -0.22 -0.04 7.28 7.24 1nbfB1 PHE 425 HE2 0.00 -0.02 -0.24 -0.04 7.38 7.08 1nbfB1 PHE 425 HZ -0.04 -0.08 -0.25 -0.04 7.32 6.90 1nbfB1 GLU 426 H -0.53 0.63 0.35 -0.55 8.60 8.50 1nbfB1 GLU 426 HA -1.67 0.17 0.81 -0.75 4.29 2.84 1nbfB1 GLU 426 HB2 -0.40 -0.12 0.08 -0.04 2.09 1.61 1nbfB1 GLU 426 HB3 -0.79 -0.02 0.03 -0.04 1.99 1.17 1nbfB1 GLU 426 HG2 -0.57 0.02 -0.01 -0.04 2.34 1.75 1nbfB1 GLU 426 HG3 -0.33 0.19 0.11 -0.04 2.34 2.26 1nbfB1 PHE 427 H -0.94 0.31 0.19 -0.55 8.34 7.35 1nbfB1 PHE 427 HA -0.11 0.01 0.74 -0.75 4.62 4.51 1nbfB1 PHE 427 HB2 0.22 0.06 -0.01 -0.04 3.15 3.38 1nbfB1 PHE 427 HB3 0.06 0.03 -0.15 -0.04 3.06 2.96 1nbfB1 PHE 427 HD2 0.18 0.11 -0.21 -0.04 7.28 7.31 1nbfB1 PHE 427 HE2 0.16 0.09 -0.10 -0.04 7.38 7.49 1nbfB1 PHE 427 HZ 0.07 0.13 0.03 -0.04 7.32 7.51 1nbfB1 PRO 428 HA 0.16 0.11 0.72 -0.51 4.44 4.92 1nbfB1 PRO 428 HB2 0.25 -0.01 0.09 -0.04 2.28 2.57 1nbfB1 PRO 428 HB3 0.26 -0.01 0.06 -0.04 2.02 2.28 1nbfB1 PRO 428 HG2 0.26 0.05 -0.36 -0.04 2.03 1.94 1nbfB1 PRO 428 HG3 0.38 0.04 0.03 -0.04 2.03 2.45 1nbfB1 PRO 428 HD2 0.19 0.13 0.10 -0.04 3.68 4.06 1nbfB1 PRO 428 HD3 0.10 0.03 0.14 -0.04 3.65 3.87 1nbfB1 GLU 429 H 0.18 0.09 0.17 -0.55 8.60 8.50 1nbfB1 GLU 429 HA 0.27 0.11 0.52 -0.75 4.29 4.45 1nbfB1 GLU 429 HB2 0.16 -0.02 0.13 -0.04 2.09 2.31 1nbfB1 GLU 429 HB3 0.16 -0.03 0.15 -0.04 1.99 2.23 1nbfB1 GLU 429 HG2 0.20 0.02 -0.10 -0.04 2.34 2.42 1nbfB1 GLU 429 HG3 0.30 0.04 0.08 -0.04 2.34 2.71 1nbfB1 GLN 430 H 0.21 0.02 0.03 -0.55 8.47 8.19 1nbfB1 GLN 430 HA 0.24 0.36 1.01 -0.75 4.36 5.22 1nbfB1 GLN 430 HB2 0.14 -0.07 0.13 -0.04 2.15 2.30 1nbfB1 GLN 430 HB3 0.13 0.02 -0.03 -0.04 2.02 2.10 1nbfB1 GLN 430 HG2 0.13 0.12 -0.04 -0.04 2.40 2.58 1nbfB1 GLN 430 HG3 0.13 -0.10 -0.14 -0.04 2.39 2.25 1nbfB1 GLN 430 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.95 1nbfB1 GLN 430 HE22 0.07 0.05 -0.05 -0.04 7.69 7.72 1nbfB1 LEU 431 H 0.22 0.79 0.21 -0.55 8.37 9.05 1nbfB1 LEU 431 HA 0.17 0.22 1.03 -0.75 4.35 5.02 1nbfB1 LEU 431 HB2 -0.21 0.03 -0.21 -0.04 1.64 1.21 1nbfB1 LEU 431 HB3 -0.26 -0.02 0.03 -0.04 1.64 1.35 1nbfB1 LEU 431 HG -0.37 -0.00 -0.38 -0.04 1.64 0.85 1nbfB1 LEU 431 HD13 -0.61 0.00 -0.09 -0.04 0.93 0.19 1nbfB1 LEU 431 HD23 -0.84 -0.00 -0.15 -0.04 0.89 -0.15 1nbfB1 PRO 432 HA 0.08 0.08 0.62 -0.51 4.44 4.71 1nbfB1 PRO 432 HB2 0.09 -0.01 0.03 -0.04 2.28 2.34 1nbfB1 PRO 432 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1nbfB1 PRO 432 HG2 0.11 0.04 0.06 -0.04 2.03 2.20 1nbfB1 PRO 432 HG3 0.10 0.04 -0.01 -0.04 2.03 2.12 1nbfB1 PRO 432 HD2 0.55 0.08 0.22 -0.04 3.68 4.48 1nbfB1 PRO 432 HD3 0.29 0.30 0.14 -0.04 3.65 4.34 1nbfB1 LEU 433 H 0.05 0.48 0.30 -0.55 8.37 8.65 1nbfB1 LEU 433 HA 0.04 0.20 0.94 -0.75 4.35 4.78 1nbfB1 LEU 433 HB2 -0.06 0.10 0.04 -0.04 1.64 1.68 1nbfB1 LEU 433 HB3 -0.20 -0.03 0.08 -0.04 1.64 1.45 1nbfB1 LEU 433 HG -0.25 0.07 -0.49 -0.04 1.64 0.93 1nbfB1 LEU 433 HD13 -0.71 0.00 -0.13 -0.04 0.93 0.05 1nbfB1 LEU 433 HD23 -0.98 0.03 -0.11 -0.04 0.89 -0.21 1nbfB1 ASP 434 H -0.01 0.07 0.06 -0.55 8.40 7.98 1nbfB1 ASP 434 HA 0.00 0.09 0.37 -0.75 4.63 4.33 1nbfB1 ASP 434 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.70 1nbfB1 ASP 434 HB3 -0.04 0.11 -0.08 -0.04 2.70 2.65 1nbfB1 GLU 435 H -0.25 0.01 -0.50 -0.55 8.60 7.31 1nbfB1 GLU 435 HA -0.23 0.09 0.34 -0.75 4.29 3.73 1nbfB1 GLU 435 HB2 -0.35 -0.06 0.01 -0.04 2.09 1.65 1nbfB1 GLU 435 HB3 -1.17 -0.01 -0.04 -0.04 1.99 0.73 1nbfB1 GLU 435 HG2 -0.42 -0.04 -0.05 -0.04 2.34 1.78 1nbfB1 GLU 435 HG3 -0.86 0.07 -0.23 -0.04 2.34 1.28 1nbfB1 PHE 436 H -0.24 0.38 -0.29 -0.55 8.34 7.63 1nbfB1 PHE 436 HA 0.15 0.22 0.70 -0.75 4.62 4.94 1nbfB1 PHE 436 HB2 0.05 0.03 0.04 -0.04 3.15 3.24 1nbfB1 PHE 436 HB3 0.40 0.01 0.13 -0.04 3.06 3.55 1nbfB1 PHE 436 HD2 -0.09 0.08 -0.04 -0.04 7.28 7.19 1nbfB1 PHE 436 HE2 0.02 0.04 -0.09 -0.04 7.38 7.31 1nbfB1 PHE 436 HZ 0.17 -0.02 -0.02 -0.04 7.32 7.41 1nbfB1 LEU 437 H 0.07 0.30 -0.37 -0.55 8.37 7.83 1nbfB1 LEU 437 HA 0.24 0.22 0.74 -0.75 4.35 4.79 1nbfB1 LEU 437 HB2 0.06 0.06 -0.05 -0.04 1.64 1.66 1nbfB1 LEU 437 HB3 0.09 0.03 -0.11 -0.04 1.64 1.61 1nbfB1 LEU 437 HG 0.09 -0.02 -0.16 -0.04 1.64 1.50 1nbfB1 LEU 437 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 1nbfB1 LEU 437 HD23 0.16 0.03 -0.30 -0.04 0.89 0.74 1nbfB1 GLN 438 H 0.12 0.61 0.28 -0.55 8.47 8.93 1nbfB1 GLN 438 HA 0.05 0.09 0.46 -0.75 4.36 4.20 1nbfB1 GLN 438 HB2 0.06 -0.03 0.01 -0.04 2.15 2.15 1nbfB1 GLN 438 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 1nbfB1 GLN 438 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1nbfB1 GLN 438 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 1nbfB1 GLN 438 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 1nbfB1 GLN 438 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 1nbfB1 LYS 439 H 0.06 0.20 -0.06 -0.55 8.42 8.07 1nbfB1 LYS 439 HA 0.01 0.12 0.72 -0.75 4.32 4.41 1nbfB1 LYS 439 HB2 0.02 -0.01 -0.20 -0.04 1.87 1.64 1nbfB1 LYS 439 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 1nbfB1 LYS 439 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 1nbfB1 LYS 439 HG3 0.00 0.00 0.08 -0.04 1.46 1.50 1nbfB1 LYS 439 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1nbfB1 LYS 439 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1nbfB1 LYS 439 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1nbfB1 LYS 439 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1nbfB1 THR 440 H 0.01 0.14 0.08 -0.55 8.28 7.96 1nbfB1 THR 440 HA 0.02 0.18 0.78 -0.75 4.39 4.61 1nbfB1 THR 440 HB -0.00 -0.06 -0.01 -0.04 4.32 4.21 1nbfB1 THR 440 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 1nbfB1 ASP 441 H 0.01 0.20 0.10 -0.55 8.40 8.17 1nbfB1 ASP 441 HA 0.00 0.24 0.90 -0.75 4.63 5.02 1nbfB1 ASP 441 HB2 0.01 0.09 -0.01 -0.04 2.71 2.76 1nbfB1 ASP 441 HB3 -0.00 0.15 0.15 -0.04 2.70 2.96 1nbfB1 PRO 442 HA -0.01 0.07 0.36 -0.51 4.44 4.35 1nbfB1 PRO 442 HB2 -0.01 0.01 0.03 -0.04 2.28 2.28 1nbfB1 PRO 442 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1nbfB1 PRO 442 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1nbfB1 PRO 442 HG3 -0.01 0.05 0.02 -0.04 2.03 2.06 1nbfB1 PRO 442 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1nbfB1 PRO 442 HD3 -0.00 0.36 0.24 -0.04 3.65 4.21 1nbfB1 LYS 443 H -0.01 0.10 -0.17 -0.55 8.42 7.78 1nbfB1 LYS 443 HA -0.01 0.13 0.55 -0.75 4.32 4.22 1nbfB1 LYS 443 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 1nbfB1 LYS 443 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 1nbfB1 LYS 443 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 1nbfB1 LYS 443 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.36 1nbfB1 LYS 443 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1nbfB1 LYS 443 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1nbfB1 LYS 443 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1nbfB1 LYS 443 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1nbfB1 ASP 444 H -0.01 0.16 -0.61 -0.55 8.40 7.38 1nbfB1 ASP 444 HA -0.03 0.17 0.78 -0.75 4.63 4.79 1nbfB1 ASP 444 HB2 -0.02 0.01 -0.28 -0.04 2.71 2.37 1nbfB1 ASP 444 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.68 1nbfB1 PRO 445 HA -0.01 0.03 0.50 -0.51 4.44 4.45 1nbfB1 PRO 445 HB2 -0.02 -0.07 -0.00 -0.04 2.28 2.14 1nbfB1 PRO 445 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1nbfB1 PRO 445 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1nbfB1 PRO 445 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 1nbfB1 PRO 445 HD2 -0.04 0.03 0.14 -0.04 3.68 3.78 1nbfB1 PRO 445 HD3 -0.02 0.24 -0.20 -0.04 3.65 3.62 1nbfB1 ALA 446 H 0.02 0.08 0.13 -0.55 8.40 8.08 1nbfB1 ALA 446 HA 0.00 0.23 0.53 -0.75 4.34 4.35 1nbfB1 ALA 446 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 1nbfB1 ASN 447 H -0.10 0.60 -0.19 -0.55 8.53 8.29 1nbfB1 ASN 447 HA 0.07 0.10 0.74 -0.75 4.76 4.92 1nbfB1 ASN 447 HB2 -0.05 0.03 0.13 -0.04 2.88 2.95 1nbfB1 ASN 447 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 1nbfB1 ASN 447 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 1nbfB1 ASN 447 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1nbfB1 TYR 448 H 0.21 0.59 0.20 -0.55 8.29 8.75 1nbfB1 TYR 448 HA 0.07 0.19 0.90 -0.75 4.56 4.96 1nbfB1 TYR 448 HB2 -0.10 0.08 0.04 -0.04 3.06 3.04 1nbfB1 TYR 448 HB3 0.19 -0.02 -0.18 -0.04 2.98 2.93 1nbfB1 TYR 448 HD2 0.01 0.05 -0.46 -0.04 7.15 6.70 1nbfB1 TYR 448 HE2 -0.03 0.14 -0.17 -0.04 6.85 6.74 1nbfB1 ILE 449 H 0.20 0.69 0.29 -0.55 8.25 8.88 1nbfB1 ILE 449 HA 0.24 0.19 1.03 -0.75 4.18 4.89 1nbfB1 ILE 449 HB 0.07 0.04 0.17 -0.04 1.89 2.12 1nbfB1 ILE 449 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1nbfB1 ILE 449 HG13 0.03 0.05 0.03 -0.04 1.21 1.27 1nbfB1 ILE 449 HG23 0.08 0.06 -0.04 -0.04 0.93 0.99 1nbfB1 ILE 449 HD13 0.09 0.01 -0.12 -0.04 0.88 0.81 1nbfB1 LEU 450 H 0.22 0.67 0.35 -0.55 8.37 9.06 1nbfB1 LEU 450 HA -0.57 0.04 0.55 -0.75 4.35 3.61 1nbfB1 LEU 450 HB2 0.01 0.16 0.19 -0.04 1.64 1.96 1nbfB1 LEU 450 HB3 0.31 -0.11 0.19 -0.04 1.64 1.99 1nbfB1 LEU 450 HG 0.51 -0.03 -0.34 -0.04 1.64 1.73 1nbfB1 LEU 450 HD13 -0.39 0.05 -0.01 -0.04 0.93 0.53 1nbfB1 LEU 450 HD23 0.35 0.00 -0.19 -0.04 0.89 1.01 1nbfB1 HIS 451 H -0.01 0.70 0.54 -0.55 8.41 9.09 1nbfB1 HIS 451 HA -0.20 0.12 0.94 -0.75 4.63 4.73 1nbfB1 HIS 451 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.17 1nbfB1 HIS 451 HB3 -0.00 -0.02 0.01 -0.04 3.20 3.14 1nbfB1 HIS 451 HD2 -0.19 0.01 0.03 -0.04 6.97 6.77 1nbfB1 HIS 451 HE1 0.01 0.11 -0.21 -0.04 7.75 7.60 1nbfB1 ALA 452 H 0.05 0.34 0.38 -0.55 8.40 8.63 1nbfB1 ALA 452 HA 0.19 0.32 0.96 -0.75 4.34 5.06 1nbfB1 ALA 452 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.27 1nbfB1 VAL 453 H 0.32 0.64 0.29 -0.55 8.24 8.95 1nbfB1 VAL 453 HA 0.05 0.21 1.06 -0.75 4.13 4.70 1nbfB1 VAL 453 HB 0.27 -0.09 0.25 -0.04 2.12 2.51 1nbfB1 VAL 453 HG13 0.11 0.02 -0.08 -0.04 0.97 0.98 1nbfB1 VAL 453 HG23 0.17 0.05 -0.19 -0.04 0.95 0.94 1nbfB1 LEU 454 H 0.07 0.60 0.27 -0.55 8.37 8.76 1nbfB1 LEU 454 HA 0.18 0.14 0.83 -0.75 4.35 4.75 1nbfB1 LEU 454 HB2 0.10 -0.14 0.33 -0.04 1.64 1.88 1nbfB1 LEU 454 HB3 0.17 -0.01 0.09 -0.04 1.64 1.85 1nbfB1 LEU 454 HG -0.05 -0.05 -0.06 -0.04 1.64 1.44 1nbfB1 LEU 454 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 1nbfB1 LEU 454 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.72 1nbfB1 VAL 455 H 0.26 0.48 0.37 -0.55 8.24 8.80 1nbfB1 VAL 455 HA 0.23 0.16 1.03 -0.75 4.13 4.79 1nbfB1 VAL 455 HB 0.28 -0.10 0.02 -0.04 2.12 2.29 1nbfB1 VAL 455 HG13 0.17 0.03 -0.28 -0.04 0.97 0.85 1nbfB1 VAL 455 HG23 0.32 0.04 -0.21 -0.04 0.95 1.06 1nbfB1 HIS 456 H 0.19 0.58 0.34 -0.55 8.41 8.98 1nbfB1 HIS 456 HA -0.36 0.18 1.06 -0.75 4.63 4.75 1nbfB1 HIS 456 HB2 -0.27 -0.12 -0.02 -0.04 3.26 2.81 1nbfB1 HIS 456 HB3 -0.14 0.08 0.07 -0.04 3.20 3.16 1nbfB1 HIS 456 HD2 -1.08 -0.11 -0.14 -0.04 6.97 5.60 1nbfB1 HIS 456 HE1 -0.10 -0.09 -0.69 -0.04 7.75 6.83 1nbfB1 SER 457 H -0.74 0.50 0.35 -0.55 8.46 8.02 1nbfB1 SER 457 HA -0.15 0.46 1.07 -0.75 4.49 5.11 1nbfB1 SER 457 HB2 -0.08 -0.03 0.22 -0.04 3.95 4.02 1nbfB1 SER 457 HB3 -0.06 -0.05 0.00 -0.04 3.93 3.78 1nbfB1 GLY 458 H -0.07 0.54 0.28 -0.55 8.43 8.64 1nbfB1 GLY 458 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 1nbfB1 GLY 458 HA3 -0.05 0.26 1.23 -0.51 4.01 4.93 1nbfB1 ASP 459 H 0.15 0.61 0.32 -0.55 8.40 8.92 1nbfB1 ASP 459 HA 0.11 0.21 0.63 -0.75 4.63 4.83 1nbfB1 ASP 459 HB2 0.08 -0.14 0.23 -0.04 2.71 2.84 1nbfB1 ASP 459 HB3 0.08 0.14 -0.09 -0.04 2.70 2.79 1nbfB1 ASN 460 H 0.03 0.13 0.10 -0.55 8.53 8.24 1nbfB1 ASN 460 HA -0.11 0.10 0.33 -0.75 4.76 4.32 1nbfB1 ASN 460 HB2 -0.15 0.00 0.04 -0.04 2.88 2.73 1nbfB1 ASN 460 HB3 -0.23 0.05 -0.03 -0.04 2.79 2.54 1nbfB1 ASN 460 HD21 -0.05 0.01 -0.06 -0.04 7.03 6.89 1nbfB1 ASN 460 HD22 -0.15 0.03 -0.04 -0.04 7.74 7.54 1nbfB1 HIS 461 H 0.14 0.01 -0.23 -0.55 8.41 7.78 1nbfB1 HIS 461 HA -0.01 0.17 0.60 -0.75 4.63 4.64 1nbfB1 HIS 461 HB2 0.01 -0.02 0.01 -0.04 3.26 3.22 1nbfB1 HIS 461 HB3 0.00 0.03 0.06 -0.04 3.20 3.25 1nbfB1 HIS 461 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 1nbfB1 HIS 461 HE1 0.00 0.01 0.07 -0.04 7.75 7.79 1nbfB1 GLY 462 H 0.12 0.26 -0.16 -0.55 8.43 8.11 1nbfB1 GLY 462 HA2 0.08 0.04 0.28 -0.51 4.01 3.90 1nbfB1 GLY 462 HA3 0.08 0.09 0.49 -0.51 4.01 4.16 1nbfB1 GLY 463 H 0.07 0.26 0.23 -0.55 8.43 8.44 1nbfB1 GLY 463 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 1nbfB1 GLY 463 HA3 -0.15 0.53 0.98 -0.51 4.01 4.87 1nbfB1 HIS 464 H -0.21 0.58 0.41 -0.55 8.41 8.64 1nbfB1 HIS 464 HA 0.03 0.07 0.94 -0.75 4.63 4.91 1nbfB1 HIS 464 HB2 -0.01 0.02 -0.14 -0.04 3.26 3.09 1nbfB1 HIS 464 HB3 -0.05 -0.00 0.04 -0.04 3.20 3.14 1nbfB1 HIS 464 HD2 0.04 -0.02 -0.21 -0.04 6.97 6.73 1nbfB1 HIS 464 HE1 0.06 -0.08 0.04 -0.04 7.75 7.73 1nbfB1 TYR 465 H -0.37 0.08 0.17 -0.55 8.29 7.62 1nbfB1 TYR 465 HA -0.03 0.43 1.15 -0.75 4.56 5.35 1nbfB1 TYR 465 HB2 -0.01 -0.21 -0.20 -0.04 3.06 2.60 1nbfB1 TYR 465 HB3 0.02 0.09 -0.10 -0.04 2.98 2.96 1nbfB1 TYR 465 HD2 0.19 0.05 -0.07 -0.04 7.15 7.27 1nbfB1 TYR 465 HE2 0.29 0.16 -0.01 -0.04 6.85 7.24 1nbfB1 VAL 466 H 0.18 0.63 0.42 -0.55 8.24 8.92 1nbfB1 VAL 466 HA 0.05 0.14 0.82 -0.75 4.13 4.38 1nbfB1 VAL 466 HB -0.02 0.02 0.03 -0.04 2.12 2.11 1nbfB1 VAL 466 HG13 0.15 -0.03 -0.21 -0.04 0.97 0.83 1nbfB1 VAL 466 HG23 0.12 0.02 -0.16 -0.04 0.95 0.88 1nbfB1 VAL 467 H 0.05 0.51 0.31 -0.55 8.24 8.56 1nbfB1 VAL 467 HA 0.17 0.23 0.93 -0.75 4.13 4.70 1nbfB1 VAL 467 HB 0.07 -0.04 -0.03 -0.04 2.12 2.09 1nbfB1 VAL 467 HG13 0.02 0.02 0.06 -0.04 0.97 1.03 1nbfB1 VAL 467 HG23 0.06 -0.00 -0.25 -0.04 0.95 0.72 1nbfB1 TYR 468 H 0.40 0.55 0.34 -0.55 8.29 9.03 1nbfB1 TYR 468 HA 0.35 0.29 1.10 -0.75 4.56 5.54 1nbfB1 TYR 468 HB2 0.24 0.02 0.20 -0.04 3.06 3.48 1nbfB1 TYR 468 HB3 0.43 -0.02 -0.00 -0.04 2.98 3.34 1nbfB1 TYR 468 HD2 0.16 0.07 -0.10 -0.04 7.15 7.23 1nbfB1 TYR 468 HE2 0.09 -0.04 -0.17 -0.04 6.85 6.69 1nbfB1 LEU 469 H 0.47 0.52 0.37 -0.55 8.37 9.17 1nbfB1 LEU 469 HA -0.17 0.32 0.96 -0.75 4.35 4.70 1nbfB1 LEU 469 HB2 -0.17 -0.02 -0.02 -0.04 1.64 1.40 1nbfB1 LEU 469 HB3 -0.54 0.04 -0.05 -0.04 1.64 1.05 1nbfB1 LEU 469 HG -0.11 -0.01 -0.39 -0.04 1.64 1.10 1nbfB1 LEU 469 HD13 -0.50 -0.00 -0.28 -0.04 0.93 0.11 1nbfB1 LEU 469 HD23 -0.39 0.03 -0.15 -0.04 0.89 0.34 1nbfB1 ASN 470 H -0.92 0.60 0.07 -0.55 8.53 7.73 1nbfB1 ASN 470 HA -0.51 0.45 0.73 -0.75 4.76 4.68 1nbfB1 ASN 470 HB2 -0.69 -0.22 -0.07 -0.04 2.88 1.85 1nbfB1 ASN 470 HB3 -2.39 -0.00 -0.33 -0.04 2.79 0.02 1nbfB1 ASN 470 HD21 -0.49 0.47 0.23 -0.04 7.03 7.20 1nbfB1 ASN 470 HD22 -2.01 0.03 -0.03 -0.04 7.74 5.69 1nbfB1 PRO 471 HA -0.22 0.13 0.42 -0.51 4.44 4.25 1nbfB1 PRO 471 HB2 -0.25 -0.04 0.07 -0.04 2.28 2.02 1nbfB1 PRO 471 HB3 -0.69 0.10 0.06 -0.04 2.02 1.45 1nbfB1 PRO 471 HG2 -1.28 0.07 -0.00 -0.04 2.03 0.78 1nbfB1 PRO 471 HG3 -1.57 0.04 -0.00 -0.04 2.03 0.46 1nbfB1 PRO 471 HD2 -0.25 0.16 0.09 -0.04 3.68 3.65 1nbfB1 PRO 471 HD3 -0.40 0.18 -0.59 -0.04 3.65 2.81 1nbfB1 LYS 472 H -0.10 0.03 -0.20 -0.55 8.42 7.60 1nbfB1 LYS 472 HA -0.02 0.29 0.69 -0.75 4.32 4.52 1nbfB1 LYS 472 HB2 -0.03 -0.13 0.02 -0.04 1.87 1.68 1nbfB1 LYS 472 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 1nbfB1 LYS 472 HG2 0.03 0.11 -0.03 -0.04 1.46 1.54 1nbfB1 LYS 472 HG3 0.04 -0.06 0.00 -0.04 1.46 1.40 1nbfB1 LYS 472 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 1nbfB1 LYS 472 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1nbfB1 LYS 472 HE2 0.05 0.04 -0.00 -0.04 2.99 3.04 1nbfB1 LYS 472 HE3 0.08 0.01 -0.00 -0.04 2.99 3.03 1nbfB1 GLY 473 H -0.09 0.77 -0.14 -0.55 8.43 8.43 1nbfB1 GLY 473 HA2 -0.07 0.08 0.37 -0.51 4.01 3.88 1nbfB1 GLY 473 HA3 -0.04 0.09 0.40 -0.51 4.01 3.94 1nbfB1 ASP 474 H -0.10 -0.02 -0.21 -0.55 8.40 7.52 1nbfB1 ASP 474 HA -0.01 0.27 0.83 -0.75 4.63 4.96 1nbfB1 ASP 474 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 1nbfB1 ASP 474 HB3 -0.02 0.13 -0.07 -0.04 2.70 2.70 1nbfB1 GLY 475 H -0.15 0.13 -0.12 -0.55 8.43 7.74 1nbfB1 GLY 475 HA2 0.14 0.03 0.26 -0.51 4.01 3.94 1nbfB1 GLY 475 HA3 0.11 0.16 0.57 -0.51 4.01 4.35 1nbfB1 LYS 476 H -0.12 0.01 -0.25 -0.55 8.42 7.51 1nbfB1 LYS 476 HA 0.11 0.12 0.80 -0.75 4.32 4.60 1nbfB1 LYS 476 HB2 -0.03 -0.08 0.13 -0.04 1.87 1.85 1nbfB1 LYS 476 HB3 0.02 0.07 0.03 -0.04 1.79 1.88 1nbfB1 LYS 476 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 1nbfB1 LYS 476 HG3 0.01 0.04 -0.14 -0.04 1.46 1.33 1nbfB1 LYS 476 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1nbfB1 LYS 476 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1nbfB1 LYS 476 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1nbfB1 LYS 476 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1nbfB1 TRP 477 H 0.42 0.16 0.12 -0.55 7.97 8.12 1nbfB1 TRP 477 HA 0.06 0.39 0.88 -0.75 4.62 5.20 1nbfB1 TRP 477 HB2 0.07 0.03 -0.18 -0.04 3.23 3.11 1nbfB1 TRP 477 HB3 0.14 0.00 -0.11 -0.04 3.23 3.22 1nbfB1 TRP 477 HD1 0.03 0.20 -0.12 -0.04 7.22 7.29 1nbfB1 TRP 477 HE1 0.03 -0.02 -0.07 -0.04 10.20 10.11 1nbfB1 TRP 477 HE3 0.17 -0.03 -0.34 -0.04 7.59 7.34 1nbfB1 TRP 477 HZ2 0.04 0.02 -0.17 -0.04 7.44 7.29 1nbfB1 TRP 477 HZ3 0.08 0.10 -0.47 -0.04 7.13 6.80 1nbfB1 TRP 477 HH2 0.02 -0.03 -0.51 -0.04 7.19 6.63 1nbfB1 CYS 478 H 0.35 0.51 0.40 -0.55 8.50 9.21 1nbfB1 CYS 478 HA 0.09 0.10 0.87 -0.75 4.58 4.89 1nbfB1 CYS 478 HB2 0.06 0.01 0.02 -0.04 2.97 3.02 1nbfB1 CYS 478 HB3 -0.39 0.03 -0.12 -0.04 2.97 2.45 1nbfB1 LYS 479 H -0.04 0.85 0.32 -0.55 8.42 9.00 1nbfB1 LYS 479 HA -0.28 0.12 0.86 -0.75 4.32 4.28 1nbfB1 LYS 479 HB2 -0.00 -0.03 -0.04 -0.04 1.87 1.75 1nbfB1 LYS 479 HB3 -0.05 0.01 0.11 -0.04 1.79 1.81 1nbfB1 LYS 479 HG2 -0.16 -0.01 -0.33 -0.04 1.46 0.92 1nbfB1 LYS 479 HG3 -0.68 -0.00 -0.11 -0.04 1.46 0.63 1nbfB1 LYS 479 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.63 1nbfB1 LYS 479 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.54 1nbfB1 LYS 479 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1nbfB1 LYS 479 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.82 1nbfB1 PHE 480 H 0.09 0.69 0.28 -0.55 8.34 8.84 1nbfB1 PHE 480 HA 0.00 0.23 0.93 -0.75 4.62 5.03 1nbfB1 PHE 480 HB2 -0.00 0.03 0.25 -0.04 3.15 3.39 1nbfB1 PHE 480 HB3 0.02 -0.02 0.01 -0.04 3.06 3.03 1nbfB1 PHE 480 HD2 0.03 0.08 -0.15 -0.04 7.28 7.20 1nbfB1 PHE 480 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.25 1nbfB1 PHE 480 HZ -0.63 0.01 -0.10 -0.04 7.32 6.55 1nbfB1 ASP 481 H 0.03 0.77 0.06 -0.55 8.40 8.71 1nbfB1 ASP 481 HA 0.10 0.10 0.98 -0.75 4.63 5.06 1nbfB1 ASP 481 HB2 0.05 -0.03 -0.04 -0.04 2.71 2.65 1nbfB1 ASP 481 HB3 0.06 0.05 0.19 -0.04 2.70 2.95 1nbfB1 ASP 482 H 0.10 0.19 0.02 -0.55 8.40 8.16 1nbfB1 ASP 482 HA 0.07 0.00 0.33 -0.75 4.63 4.27 1nbfB1 ASP 482 HB2 0.12 0.17 -0.04 -0.04 2.71 2.92 1nbfB1 ASP 482 HB3 0.07 -0.06 0.32 -0.04 2.70 2.99 1nbfB1 ASP 483 H 0.06 0.04 0.26 -0.55 8.40 8.22 1nbfB1 ASP 483 HA 0.05 -0.05 0.34 -0.75 4.63 4.21 1nbfB1 ASP 483 HB2 0.03 0.02 0.02 -0.04 2.71 2.74 1nbfB1 ASP 483 HB3 0.03 -0.06 -0.09 -0.04 2.70 2.54 1nbfB1 VAL 484 H 0.05 0.48 -0.26 -0.55 8.24 7.97 1nbfB1 VAL 484 HA 0.01 0.20 0.98 -0.75 4.13 4.57 1nbfB1 VAL 484 HB 0.03 0.03 0.13 -0.04 2.12 2.26 1nbfB1 VAL 484 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 1nbfB1 VAL 484 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 1nbfB1 VAL 485 H -0.03 0.26 0.13 -0.55 8.24 8.05 1nbfB1 VAL 485 HA -0.26 0.33 1.02 -0.75 4.13 4.46 1nbfB1 VAL 485 HB -0.11 0.11 -0.02 -0.04 2.12 2.06 1nbfB1 VAL 485 HG13 -0.71 -0.02 -0.23 -0.04 0.97 -0.03 1nbfB1 VAL 485 HG23 -0.01 -0.02 -0.54 -0.04 0.95 0.34 1nbfB1 SER 486 H -0.20 0.55 0.31 -0.55 8.46 8.57 1nbfB1 SER 486 HA -0.04 0.12 0.78 -0.75 4.49 4.59 1nbfB1 SER 486 HB2 0.01 0.00 0.11 -0.04 3.95 4.04 1nbfB1 SER 486 HB3 -0.01 0.02 -0.27 -0.04 3.93 3.63 1nbfB1 ARG 487 H 0.02 0.10 0.20 -0.55 8.46 8.22 1nbfB1 ARG 487 HA 0.05 0.22 0.72 -0.75 4.34 4.58 1nbfB1 ARG 487 HB2 0.05 -0.07 0.17 -0.04 1.90 2.01 1nbfB1 ARG 487 HB3 0.06 0.03 0.08 -0.04 1.80 1.93 1nbfB1 ARG 487 HG2 0.02 0.13 0.09 -0.04 1.67 1.88 1nbfB1 ARG 487 HG3 -0.03 -0.05 0.10 -0.04 1.67 1.65 1nbfB1 ARG 487 HD2 0.04 0.01 0.05 -0.04 3.22 3.27 1nbfB1 ARG 487 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 1nbfB1 CYS 488 H 0.14 0.63 0.24 -0.55 8.50 8.97 1nbfB1 CYS 488 HA 0.06 0.09 0.57 -0.75 4.58 4.54 1nbfB1 CYS 488 HB2 0.11 -0.11 0.03 -0.04 2.97 2.97 1nbfB1 CYS 488 HB3 0.15 0.11 -0.28 -0.04 2.97 2.91 1nbfB1 THR 489 H -0.01 0.09 0.12 -0.55 8.28 7.93 1nbfB1 THR 489 HA 0.04 0.24 0.66 -0.75 4.39 4.57 1nbfB1 THR 489 HB -0.05 -0.09 0.17 -0.04 4.32 4.31 1nbfB1 THR 489 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1nbfB1 LYS 490 H -0.02 0.23 0.22 -0.55 8.42 8.30 1nbfB1 LYS 490 HA -0.66 0.16 0.42 -0.75 4.32 3.49 1nbfB1 LYS 490 HB2 -0.06 -0.06 0.17 -0.04 1.87 1.87 1nbfB1 LYS 490 HB3 -0.15 0.01 0.02 -0.04 1.79 1.63 1nbfB1 LYS 490 HG2 0.34 0.08 0.11 -0.04 1.46 1.95 1nbfB1 LYS 490 HG3 0.16 0.03 0.18 -0.04 1.46 1.80 1nbfB1 LYS 490 HD2 0.08 -0.04 0.07 -0.04 1.69 1.76 1nbfB1 LYS 490 HD3 0.15 -0.04 0.05 -0.04 1.68 1.80 1nbfB1 LYS 490 HE2 0.30 -0.00 0.15 -0.04 2.99 3.40 1nbfB1 LYS 490 HE3 0.16 0.05 0.11 -0.04 2.99 3.27 1nbfB1 GLU 491 H -0.14 0.09 -0.10 -0.55 8.60 7.90 1nbfB1 GLU 491 HA -0.23 0.02 0.38 -0.75 4.29 3.71 1nbfB1 GLU 491 HB2 -0.13 -0.05 0.05 -0.04 2.09 1.92 1nbfB1 GLU 491 HB3 -0.13 0.08 -0.06 -0.04 1.99 1.84 1nbfB1 GLU 491 HG2 -0.08 0.08 0.03 -0.04 2.34 2.33 1nbfB1 GLU 491 HG3 -0.11 0.03 0.05 -0.04 2.34 2.27 1nbfB1 GLU 492 H -0.20 0.03 -0.35 -0.55 8.60 7.53 1nbfB1 GLU 492 HA -0.29 0.07 0.33 -0.75 4.29 3.65 1nbfB1 GLU 492 HB2 -0.19 -0.11 0.07 -0.04 2.09 1.82 1nbfB1 GLU 492 HB3 -0.12 0.09 -0.04 -0.04 1.99 1.87 1nbfB1 GLU 492 HG2 -0.13 0.07 -0.09 -0.04 2.34 2.15 1nbfB1 GLU 492 HG3 -0.52 -0.00 0.01 -0.04 2.34 1.79 1nbfB1 ALA 493 H -0.48 0.27 -0.43 -0.55 8.40 7.22 1nbfB1 ALA 493 HA -1.25 0.12 0.56 -0.75 4.34 3.03 1nbfB1 ALA 493 HB3 -0.86 -0.01 -0.06 -0.04 1.41 0.45 1nbfB1 ILE 494 H -0.50 0.38 -0.14 -0.55 8.25 7.45 1nbfB1 ILE 494 HA -0.21 0.23 0.79 -0.75 4.18 4.24 1nbfB1 ILE 494 HB -0.37 -0.14 0.15 -0.04 1.89 1.49 1nbfB1 ILE 494 HG12 -0.28 0.08 -0.21 -0.04 1.49 1.03 1nbfB1 ILE 494 HG13 -0.77 0.05 -0.09 -0.04 1.21 0.35 1nbfB1 ILE 494 HG23 -0.34 -0.00 -0.04 -0.04 0.93 0.51 1nbfB1 ILE 494 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 1nbfB1 GLU 495 H -0.53 0.08 0.15 -0.55 8.60 7.75 1nbfB1 GLU 495 HA -2.53 0.07 0.35 -0.75 4.29 1.42 1nbfB1 GLU 495 HB2 -0.37 0.05 -0.01 -0.04 2.09 1.71 1nbfB1 GLU 495 HB3 -0.61 0.01 0.13 -0.04 1.99 1.48 1nbfB1 GLU 495 HG2 -0.29 0.03 0.18 -0.04 2.34 2.22 1nbfB1 GLU 495 HG3 -0.20 0.00 0.05 -0.04 2.34 2.16 1nbfB1 HIS 496 H -0.23 0.53 -0.33 -0.55 8.41 7.83 1nbfB1 HIS 496 HA -0.11 -0.01 0.37 -0.75 4.63 4.13 1nbfB1 HIS 496 HB2 -0.19 -0.10 -0.03 -0.04 3.26 2.91 1nbfB1 HIS 496 HB3 -0.24 0.36 -0.03 -0.04 3.20 3.24 1nbfB1 HIS 496 HD2 -0.08 -0.03 -0.00 -0.04 6.97 6.81 1nbfB1 HIS 496 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 1nbfB1 ASN 497 H -0.19 0.75 -0.50 -0.55 8.53 8.04 1nbfB1 ASN 497 HA 0.03 0.21 0.92 -0.75 4.76 5.16 1nbfB1 ASN 497 HB2 0.19 0.21 0.02 -0.04 2.88 3.26 1nbfB1 ASN 497 HB3 0.23 -0.20 0.14 -0.04 2.79 2.92 1nbfB1 ASN 497 HD21 -0.59 -0.08 -0.04 -0.04 7.03 6.28 1nbfB1 ASN 497 HD22 -0.25 0.44 -0.10 -0.04 7.74 7.79 1nbfB1 TYR 498 H 0.03 0.42 -0.19 -0.55 8.29 8.00 1nbfB1 TYR 498 HA 0.16 0.20 0.62 -0.75 4.56 4.78 1nbfB1 TYR 498 HB2 -0.05 0.15 0.12 -0.04 3.06 3.24 1nbfB1 TYR 498 HB3 -0.03 -0.16 -0.00 -0.04 2.98 2.75 1nbfB1 TYR 498 HD2 -0.17 0.07 -0.08 -0.04 7.15 6.92 1nbfB1 TYR 498 HE2 -0.89 0.04 -0.02 -0.04 6.85 5.95 1nbfB1 GLY 499 H 0.12 0.05 -0.23 -0.55 8.43 7.83 1nbfB1 GLY 499 HA2 0.06 0.12 0.26 -0.51 4.01 3.95 1nbfB1 GLY 499 HA3 0.06 0.27 0.43 -0.51 4.01 4.26 1nbfB1 GLY 500 H -0.06 0.65 0.17 -0.55 8.43 8.65 1nbfB1 GLY 500 HA2 -0.07 -0.08 0.32 -0.51 4.01 3.66 1nbfB1 GLY 500 HA3 -0.14 0.06 0.56 -0.51 4.01 3.98 1nbfB1 HIS 501 H 0.02 0.25 -0.02 -0.55 8.41 8.11 1nbfB1 HIS 501 HA 0.05 0.22 0.85 -0.75 4.63 5.00 1nbfB1 HIS 501 HB2 0.04 0.21 -0.17 -0.04 3.26 3.31 1nbfB1 HIS 501 HB3 0.05 -0.18 0.05 -0.04 3.20 3.08 1nbfB1 HIS 501 HD2 -0.05 0.18 -0.10 -0.04 6.97 6.96 1nbfB1 HIS 501 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.60 1nbfB1 ASP 502 H 0.12 0.22 -0.17 -0.55 8.40 8.02 1nbfB1 ASP 502 HA 0.43 0.25 0.71 -0.75 4.63 5.28 1nbfB1 ASP 502 HB2 0.16 0.03 0.23 -0.04 2.71 3.09 1nbfB1 ASP 502 HB3 0.38 0.04 0.09 -0.04 2.70 3.18 1nbfB1 ASP 503 H 0.13 -0.06 -0.63 -0.55 8.40 7.29 1nbfB1 ASP 503 HA 0.03 0.14 0.60 -0.75 4.63 4.64 1nbfB1 ASP 503 HB2 0.05 0.05 -0.08 -0.04 2.71 2.69 1nbfB1 ASP 503 HB3 0.09 -0.04 -0.11 -0.04 2.70 2.59 1nbfB1 ASP 504 H 0.10 0.02 0.07 -0.55 8.40 8.04 1nbfB1 ASP 504 HA 0.02 0.14 0.71 -0.75 4.63 4.74 1nbfB1 ASP 504 HB2 0.08 -0.01 -0.01 -0.04 2.71 2.73 1nbfB1 ASP 504 HB3 0.10 0.10 0.01 -0.04 2.70 2.87 1nbfB1 LEU 505 H -0.00 0.12 0.06 -0.55 8.37 8.00 1nbfB1 LEU 505 HA -0.03 0.19 0.56 -0.75 4.35 4.31 1nbfB1 LEU 505 HB2 -0.10 0.03 -0.22 -0.04 1.64 1.31 1nbfB1 LEU 505 HB3 -0.05 -0.02 0.15 -0.04 1.64 1.68 1nbfB1 LEU 505 HG -0.11 -0.02 0.05 -0.04 1.64 1.52 1nbfB1 LEU 505 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1nbfB1 LEU 505 HD23 -0.49 0.01 0.12 -0.04 0.89 0.49 1nbfB1 SER 506 H 0.03 -0.02 0.03 -0.55 8.46 7.95 1nbfB1 SER 506 HA 0.01 0.24 0.68 -0.75 4.49 4.66 1nbfB1 SER 506 HB2 0.01 0.01 0.22 -0.04 3.95 4.15 1nbfB1 SER 506 HB3 0.00 0.09 0.12 -0.04 3.93 4.10 1nbfB1 VAL 507 H 0.02 0.19 0.13 -0.55 8.24 8.04 1nbfB1 VAL 507 HA 0.04 0.13 0.37 -0.75 4.13 3.91 1nbfB1 VAL 507 HB 0.03 0.08 -0.11 -0.04 2.12 2.08 1nbfB1 VAL 507 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1nbfB1 VAL 507 HG23 0.02 -0.00 0.09 -0.04 0.95 1.02 1nbfB1 ARG 508 H 0.01 -0.03 -0.25 -0.55 8.46 7.64 1nbfB1 ARG 508 HA -0.03 0.17 0.31 -0.75 4.34 4.03 1nbfB1 ARG 508 HB2 -0.03 -0.14 -0.00 -0.04 1.90 1.69 1nbfB1 ARG 508 HB3 -0.25 0.11 0.01 -0.04 1.80 1.63 1nbfB1 ARG 508 HG2 -0.04 -0.14 0.06 -0.04 1.67 1.51 1nbfB1 ARG 508 HG3 -0.12 0.01 0.03 -0.04 1.67 1.55 1nbfB1 ARG 508 HD2 -0.26 0.12 0.05 -0.04 3.22 3.09 1nbfB1 ARG 508 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1nbfB1 HIS 509 H 0.15 0.13 -0.53 -0.55 8.41 7.61 1nbfB1 HIS 509 HA 0.09 0.05 0.36 -0.75 4.63 4.38 1nbfB1 HIS 509 HB2 0.04 0.08 -0.06 -0.04 3.26 3.28 1nbfB1 HIS 509 HB3 0.03 0.03 0.01 -0.04 3.20 3.22 1nbfB1 HIS 509 HD2 0.02 -0.01 -0.09 -0.04 6.97 6.85 1nbfB1 HIS 509 HE1 0.03 -0.05 0.04 -0.04 7.75 7.72 1nbfB1 CYS 510 H 0.07 0.24 -0.14 -0.55 8.50 8.13 1nbfB1 CYS 510 HA -0.08 0.22 0.92 -0.75 4.58 4.89 1nbfB1 CYS 510 HB2 0.02 0.22 0.38 -0.04 2.97 3.54 1nbfB1 CYS 510 HB3 0.04 -0.03 0.04 -0.04 2.97 2.98 1nbfB1 THR 511 H 0.03 0.30 -0.30 -0.55 8.28 7.76 1nbfB1 THR 511 HA 0.02 0.39 1.21 -0.75 4.39 5.26 1nbfB1 THR 511 HB 0.02 -0.05 -0.00 -0.04 4.32 4.25 1nbfB1 THR 511 HG23 0.07 -0.01 -0.24 -0.04 1.22 0.99 1nbfB1 ASN 512 H 0.08 0.53 0.29 -0.55 8.53 8.89 1nbfB1 ASN 512 HA 0.12 0.04 0.50 -0.75 4.76 4.67 1nbfB1 ASN 512 HB2 0.13 0.13 -0.02 -0.04 2.88 3.08 1nbfB1 ASN 512 HB3 0.10 0.00 -0.08 -0.04 2.79 2.77 1nbfB1 ASN 512 HD21 -0.01 -0.05 -0.19 -0.04 7.03 6.74 1nbfB1 ASN 512 HD22 0.02 0.04 -0.26 -0.04 7.74 7.51 1nbfB1 ALA 513 H 0.23 0.59 0.24 -0.55 8.40 8.91 1nbfB1 ALA 513 HA 0.17 0.01 0.59 -0.75 4.34 4.36 1nbfB1 ALA 513 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 1nbfB1 TYR 514 H 0.20 0.46 0.44 -0.55 8.29 8.85 1nbfB1 TYR 514 HA -0.06 0.20 0.93 -0.75 4.56 4.88 1nbfB1 TYR 514 HB2 0.07 0.05 0.03 -0.04 3.06 3.17 1nbfB1 TYR 514 HB3 0.17 -0.00 0.16 -0.04 2.98 3.27 1nbfB1 TYR 514 HD2 0.09 0.06 0.10 -0.04 7.15 7.36 1nbfB1 TYR 514 HE2 -0.06 -0.11 0.01 -0.04 6.85 6.65 1nbfB1 MET 515 H 0.07 0.36 0.39 -0.55 8.47 8.74 1nbfB1 MET 515 HA -0.21 0.43 1.22 -0.75 4.52 5.20 1nbfB1 MET 515 HB2 -0.32 -0.12 -0.04 -0.04 2.15 1.64 1nbfB1 MET 515 HB3 -0.08 -0.08 0.13 -0.04 2.03 1.95 1nbfB1 MET 515 HG2 -0.18 0.04 -0.16 -0.04 2.63 2.29 1nbfB1 MET 515 HG3 -0.18 0.15 -0.03 -0.04 2.56 2.46 1nbfB1 MET 515 HE3 -0.37 0.01 -0.11 -0.04 2.10 1.59 1nbfB1 LEU 516 H -0.07 0.64 0.43 -0.55 8.37 8.82 1nbfB1 LEU 516 HA -0.06 0.26 1.14 -0.75 4.35 4.93 1nbfB1 LEU 516 HB2 0.10 -0.07 0.05 -0.04 1.64 1.69 1nbfB1 LEU 516 HB3 -0.01 0.06 0.04 -0.04 1.64 1.68 1nbfB1 LEU 516 HG -0.18 -0.04 -0.28 -0.04 1.64 1.11 1nbfB1 LEU 516 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.70 1nbfB1 LEU 516 HD23 -0.76 0.04 -0.06 -0.04 0.89 0.06 1nbfB1 VAL 517 H -0.01 0.56 0.35 -0.55 8.24 8.59 1nbfB1 VAL 517 HA 0.24 0.44 1.16 -0.75 4.13 5.21 1nbfB1 VAL 517 HB 0.12 -0.17 0.19 -0.04 2.12 2.21 1nbfB1 VAL 517 HG13 0.35 0.03 -0.18 -0.04 0.97 1.12 1nbfB1 VAL 517 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.65 1nbfB1 TYR 518 H 0.36 0.72 0.35 -0.55 8.29 9.16 1nbfB1 TYR 518 HA 0.20 0.24 0.98 -0.75 4.56 5.23 1nbfB1 TYR 518 HB2 0.08 0.00 -0.02 -0.04 3.06 3.08 1nbfB1 TYR 518 HB3 0.30 -0.07 -0.17 -0.04 2.98 3.01 1nbfB1 TYR 518 HD2 0.13 -0.02 -0.50 -0.04 7.15 6.72 1nbfB1 TYR 518 HE2 0.11 0.02 -0.25 -0.04 6.85 6.69 1nbfB1 ILE 519 H 0.24 0.57 0.32 -0.55 8.25 8.83 1nbfB1 ILE 519 HA 0.13 0.38 1.16 -0.75 4.18 5.10 1nbfB1 ILE 519 HB -0.05 -0.03 0.12 -0.04 1.89 1.89 1nbfB1 ILE 519 HG12 -0.08 0.04 -0.09 -0.04 1.49 1.32 1nbfB1 ILE 519 HG13 -0.01 -0.12 -0.32 -0.04 1.21 0.72 1nbfB1 ILE 519 HG23 -0.11 0.04 -0.09 -0.04 0.93 0.73 1nbfB1 ILE 519 HD13 -0.66 0.01 -0.07 -0.04 0.88 0.12 1nbfB1 ARG 520 H -0.07 0.78 0.34 -0.55 8.46 8.96 1nbfB1 ARG 520 HA -1.05 0.05 0.46 -0.75 4.34 3.05 1nbfB1 ARG 520 HB2 -0.46 0.24 0.11 -0.04 1.90 1.75 1nbfB1 ARG 520 HB3 -0.24 -0.13 0.13 -0.04 1.80 1.52 1nbfB1 ARG 520 HG2 -0.26 -0.22 -0.04 -0.04 1.67 1.10 1nbfB1 ARG 520 HG3 -0.64 0.03 0.06 -0.04 1.67 1.07 1nbfB1 ARG 520 HD2 -0.16 0.10 -0.13 -0.04 3.22 2.98 1nbfB1 ARG 520 HD3 -0.12 0.02 -0.09 -0.04 3.22 2.99 1nbfB1 GLU 521 H -0.29 0.87 0.49 -0.55 8.60 9.12 1nbfB1 GLU 521 HA -0.08 0.07 0.45 -0.75 4.29 3.98 1nbfB1 GLU 521 HB2 -0.07 0.06 0.13 -0.04 2.09 2.17 1nbfB1 GLU 521 HB3 -0.09 -0.04 0.21 -0.04 1.99 2.03 1nbfB1 GLU 521 HG2 -0.04 0.00 -0.08 -0.04 2.34 2.18 1nbfB1 GLU 521 HG3 -0.03 0.00 0.08 -0.04 2.34 2.35 1nbfB1 SER 522 H -0.14 0.15 -0.06 -0.55 8.46 7.86 1nbfB1 SER 522 HA -0.07 0.10 0.46 -0.75 4.49 4.23 1nbfB1 SER 522 HB2 -0.06 0.03 0.15 -0.04 3.95 4.03 1nbfB1 SER 522 HB3 -0.07 0.02 0.14 -0.04 3.93 3.98 1nbfB1 LYS 523 H -0.12 0.38 -0.42 -0.55 8.42 7.71 1nbfB1 LYS 523 HA -0.08 0.19 0.93 -0.75 4.32 4.62 1nbfB1 LYS 523 HB2 -0.11 0.09 0.08 -0.04 1.87 1.89 1nbfB1 LYS 523 HB3 -0.10 -0.05 0.15 -0.04 1.79 1.76 1nbfB1 LYS 523 HG2 -0.09 -0.09 -0.21 -0.04 1.46 1.03 1nbfB1 LYS 523 HG3 -0.09 0.05 0.02 -0.04 1.46 1.40 1nbfB1 LYS 523 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.60 1nbfB1 LYS 523 HD3 -0.07 0.09 -0.05 -0.04 1.68 1.61 1nbfB1 LYS 523 HE2 -0.06 0.06 0.01 -0.04 2.99 2.95 1nbfB1 LYS 523 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1nbfB1 LEU 524 H -0.09 0.36 -0.11 -0.55 8.37 7.99 1nbfB1 LEU 524 HA -0.11 0.02 0.32 -0.75 4.35 3.83 1nbfB1 LEU 524 HB2 -0.07 0.12 0.16 -0.04 1.64 1.81 1nbfB1 LEU 524 HB3 -0.06 -0.03 0.13 -0.04 1.64 1.64 1nbfB1 LEU 524 HG -0.10 -0.05 0.01 -0.04 1.64 1.45 1nbfB1 LEU 524 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1nbfB1 LEU 524 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1nbfB1 SER 525 H -0.06 0.16 -0.16 -0.55 8.46 7.86 1nbfB1 SER 525 HA -0.05 0.11 0.28 -0.75 4.49 4.08 1nbfB1 SER 525 HB2 -0.03 0.01 0.03 -0.04 3.95 3.91 1nbfB1 SER 525 HB3 -0.04 0.01 0.07 -0.04 3.93 3.92 1nbfB1 GLU 526 H -0.06 0.15 -0.42 -0.55 8.60 7.73 1nbfB1 GLU 526 HA -0.05 0.10 0.60 -0.75 4.29 4.19 1nbfB1 GLU 526 HB2 -0.05 -0.04 0.06 -0.04 2.09 2.02 1nbfB1 GLU 526 HB3 -0.07 0.08 0.15 -0.04 1.99 2.12 1nbfB1 GLU 526 HG2 -0.06 0.02 -0.22 -0.04 2.34 2.04 1nbfB1 GLU 526 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1nbfB1 VAL 527 H -0.09 0.65 0.11 -0.55 8.24 8.35 1nbfB1 VAL 527 HA -0.11 -0.03 0.45 -0.75 4.13 3.69 1nbfB1 VAL 527 HB -0.14 0.07 0.06 -0.04 2.12 2.07 1nbfB1 VAL 527 HG13 -0.17 -0.01 -0.11 -0.04 0.97 0.64 1nbfB1 VAL 527 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 1nbfB1 LEU 528 H -0.10 0.66 -0.16 -0.55 8.37 8.23 1nbfB1 LEU 528 HA -0.10 0.10 0.80 -0.75 4.35 4.39 1nbfB1 LEU 528 HB2 -0.09 0.08 0.04 -0.04 1.64 1.64 1nbfB1 LEU 528 HB3 -0.07 -0.04 0.20 -0.04 1.64 1.69 1nbfB1 LEU 528 HG -0.20 -0.09 -0.02 -0.04 1.64 1.29 1nbfB1 LEU 528 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1nbfB1 LEU 528 HD23 -0.31 0.02 0.01 -0.04 0.89 0.57 1nbfB1 GLN 529 H -0.06 0.25 -0.64 -0.55 8.47 7.47 1nbfB1 GLN 529 HA -0.03 -0.01 0.42 -0.75 4.36 3.99 1nbfB1 GLN 529 HB2 -0.04 0.17 0.20 -0.04 2.15 2.44 1nbfB1 GLN 529 HB3 -0.03 -0.04 -0.05 -0.04 2.02 1.86 1nbfB1 GLN 529 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.39 1nbfB1 GLN 529 HG3 -0.02 -0.00 0.10 -0.04 2.39 2.43 1nbfB1 GLN 529 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.88 1nbfB1 GLN 529 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 1nbfB1 ALA 530 H -0.01 0.02 0.17 -0.55 8.40 8.03 1nbfB1 ALA 530 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1nbfB1 ALA 530 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1nbfB1 VAL 531 H -0.01 0.20 0.16 -0.55 8.24 8.04 1nbfB1 VAL 531 HA 0.03 0.13 0.92 -0.75 4.13 4.46 1nbfB1 VAL 531 HB -0.03 -0.00 0.10 -0.04 2.12 2.15 1nbfB1 VAL 531 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.90 1nbfB1 VAL 531 HG23 -0.06 0.05 -0.12 -0.04 0.95 0.78 1nbfB1 THR 532 H 0.06 0.14 0.12 -0.55 8.28 8.06 1nbfB1 THR 532 HA 0.03 0.30 0.86 -0.75 4.39 4.83 1nbfB1 THR 532 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 1nbfB1 THR 532 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 1nbfB1 ASP 533 H 0.06 0.21 0.15 -0.55 8.40 8.27 1nbfB1 ASP 533 HA 0.05 0.15 0.43 -0.75 4.63 4.50 1nbfB1 ASP 533 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 1nbfB1 ASP 533 HB3 0.07 0.04 0.06 -0.04 2.70 2.83 1nbfB1 HIS 534 H 0.14 0.01 -0.38 -0.55 8.41 7.64 1nbfB1 HIS 534 HA 0.01 0.09 0.36 -0.75 4.63 4.34 1nbfB1 HIS 534 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 1nbfB1 HIS 534 HB3 0.01 -0.03 -0.03 -0.04 3.20 3.12 1nbfB1 HIS 534 HD2 0.01 0.02 -0.14 -0.04 6.97 6.81 1nbfB1 HIS 534 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 1nbfB1 ASP 535 H 0.04 0.37 -0.49 -0.55 8.40 7.77 1nbfB1 ASP 535 HA -0.12 0.10 0.53 -0.75 4.63 4.39 1nbfB1 ASP 535 HB2 0.08 0.16 0.04 -0.04 2.71 2.96 1nbfB1 ASP 535 HB3 0.08 0.01 0.08 -0.04 2.70 2.83 1nbfB1 ILE 536 H -0.06 0.29 -0.39 -0.55 8.25 7.55 1nbfB1 ILE 536 HA -0.15 0.24 0.85 -0.75 4.18 4.36 1nbfB1 ILE 536 HB -0.08 -0.02 0.11 -0.04 1.89 1.85 1nbfB1 ILE 536 HG12 -0.79 0.07 -0.19 -0.04 1.49 0.54 1nbfB1 ILE 536 HG13 -0.12 -0.02 -0.05 -0.04 1.21 0.98 1nbfB1 ILE 536 HG23 -0.29 0.00 -0.06 -0.04 0.93 0.55 1nbfB1 ILE 536 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 1nbfB1 PRO 537 HA -0.04 0.03 0.41 -0.51 4.44 4.33 1nbfB1 PRO 537 HB2 -0.02 -0.15 0.13 -0.04 2.28 2.19 1nbfB1 PRO 537 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 1nbfB1 PRO 537 HG2 0.03 0.26 0.12 -0.04 2.03 2.40 1nbfB1 PRO 537 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1nbfB1 PRO 537 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1nbfB1 PRO 537 HD3 0.01 0.43 0.21 -0.04 3.65 4.26 1nbfB1 GLN 538 H -0.03 0.18 0.21 -0.55 8.47 8.28 1nbfB1 GLN 538 HA -0.03 0.13 0.42 -0.75 4.36 4.13 1nbfB1 GLN 538 HB2 -0.01 0.08 0.18 -0.04 2.15 2.36 1nbfB1 GLN 538 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 1nbfB1 GLN 538 HG2 -0.02 -0.05 -0.04 -0.04 2.40 2.25 1nbfB1 GLN 538 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 1nbfB1 GLN 538 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 1nbfB1 GLN 538 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1nbfB1 GLN 539 H -0.03 0.10 -0.16 -0.55 8.47 7.84 1nbfB1 GLN 539 HA -0.03 0.06 0.35 -0.75 4.36 3.98 1nbfB1 GLN 539 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 1nbfB1 GLN 539 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.01 1nbfB1 GLN 539 HG2 -0.03 -0.00 -0.07 -0.04 2.40 2.26 1nbfB1 GLN 539 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.32 1nbfB1 GLN 539 HE21 -0.02 0.03 -0.15 -0.04 6.97 6.79 1nbfB1 GLN 539 HE22 -0.03 0.01 -0.20 -0.04 7.69 7.42 1nbfB1 LEU 540 H -0.04 0.26 -0.39 -0.55 8.37 7.65 1nbfB1 LEU 540 HA -0.06 0.02 0.43 -0.75 4.35 3.98 1nbfB1 LEU 540 HB2 -0.03 0.02 0.11 -0.04 1.64 1.70 1nbfB1 LEU 540 HB3 -0.08 0.09 0.03 -0.04 1.64 1.64 1nbfB1 LEU 540 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 1nbfB1 LEU 540 HD13 0.08 0.05 0.03 -0.04 0.93 1.05 1nbfB1 LEU 540 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.65 1nbfB1 VAL 541 H -0.09 0.48 -0.06 -0.55 8.24 8.02 1nbfB1 VAL 541 HA -0.36 0.02 0.32 -0.75 4.13 3.36 1nbfB1 VAL 541 HB -0.06 0.08 0.12 -0.04 2.12 2.21 1nbfB1 VAL 541 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.79 1nbfB1 VAL 541 HG23 -0.00 0.08 -0.03 -0.04 0.95 0.95 1nbfB1 GLU 542 H -0.08 0.59 -0.25 -0.55 8.60 8.31 1nbfB1 GLU 542 HA -0.07 0.02 0.43 -0.75 4.29 3.92 1nbfB1 GLU 542 HB2 -0.05 0.12 0.10 -0.04 2.09 2.22 1nbfB1 GLU 542 HB3 -0.04 -0.02 -0.05 -0.04 1.99 1.83 1nbfB1 GLU 542 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1nbfB1 GLU 542 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1nbfB1 ARG 543 H -0.08 0.49 -0.10 -0.55 8.46 8.22 1nbfB1 ARG 543 HA -0.06 -0.01 0.45 -0.75 4.34 3.97 1nbfB1 ARG 543 HB2 -0.05 0.05 0.18 -0.04 1.90 2.03 1nbfB1 ARG 543 HB3 -0.08 0.10 0.20 -0.04 1.80 1.98 1nbfB1 ARG 543 HG2 -0.06 -0.04 -0.18 -0.04 1.67 1.34 1nbfB1 ARG 543 HG3 -0.05 -0.05 0.09 -0.04 1.67 1.62 1nbfB1 ARG 543 HD2 -0.04 0.04 0.02 -0.04 3.22 3.20 1nbfB1 ARG 543 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1nbfB1 LEU 544 H -0.17 0.68 -0.10 -0.55 8.37 8.23 1nbfB1 LEU 544 HA -0.13 -0.02 0.39 -0.75 4.35 3.83 1nbfB1 LEU 544 HB2 -0.46 0.13 0.10 -0.04 1.64 1.37 1nbfB1 LEU 544 HB3 -0.34 -0.04 -0.04 -0.04 1.64 1.19 1nbfB1 LEU 544 HG -0.23 0.13 -0.01 -0.04 1.64 1.49 1nbfB1 LEU 544 HD13 -0.59 -0.00 -0.12 -0.04 0.93 0.18 1nbfB1 LEU 544 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 1nbfB1 GLN 545 H -0.16 0.60 -0.11 -0.55 8.47 8.26 1nbfB1 GLN 545 HA -0.08 0.01 0.41 -0.75 4.36 3.95 1nbfB1 GLN 545 HB2 -0.07 0.10 0.14 -0.04 2.15 2.27 1nbfB1 GLN 545 HB3 -0.05 -0.07 0.06 -0.04 2.02 1.92 1nbfB1 GLN 545 HG2 -0.06 -0.05 0.03 -0.04 2.40 2.28 1nbfB1 GLN 545 HG3 -0.15 0.21 0.11 -0.04 2.39 2.52 1nbfB1 GLN 545 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.83 1nbfB1 GLN 545 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1nbfB1 GLU 546 H -0.07 0.41 -0.50 -0.55 8.60 7.89 1nbfB1 GLU 546 HA -0.04 0.01 0.53 -0.75 4.29 4.05 1nbfB1 GLU 546 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1nbfB1 GLU 546 HB3 -0.05 0.24 0.31 -0.04 1.99 2.45 1nbfB1 GLU 546 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1nbfB1 GLU 546 HG3 -0.03 -0.01 -0.25 -0.04 2.34 2.01 1nbfB1 GLU 547 H -0.05 0.56 0.12 -0.55 8.60 8.68 1nbfB1 GLU 547 HA -0.03 -0.02 0.34 -0.75 4.29 3.83 1nbfB1 GLU 547 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.03 1nbfB1 GLU 547 HB3 -0.04 -0.01 0.13 -0.04 1.99 2.02 1nbfB1 GLU 547 HG2 -0.07 0.18 0.16 -0.04 2.34 2.57 1nbfB1 GLU 547 HG3 -0.05 0.05 -0.13 -0.04 2.34 2.16 1nbfB1 LYS 548 H -0.04 0.25 -0.84 -0.55 8.42 7.23 1nbfB1 LYS 548 HA -0.02 0.03 0.48 -0.75 4.32 4.05 1nbfB1 LYS 548 HB2 -0.04 0.13 0.11 -0.04 1.87 2.03 1nbfB1 LYS 548 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 1nbfB1 LYS 548 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.35 1nbfB1 LYS 548 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.38 1nbfB1 LYS 548 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.56 1nbfB1 LYS 548 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1nbfB1 LYS 548 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1nbfB1 LYS 548 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1nbfB1 ARG 549 H -0.03 0.50 0.08 -0.55 8.46 8.47 1nbfB1 ARG 549 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1nbfB1 ARG 549 HB2 -0.02 0.11 0.33 -0.04 1.90 2.28 1nbfB1 ARG 549 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1nbfB1 ARG 549 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.64 1nbfB1 ARG 549 HG3 -0.02 0.15 0.13 -0.04 1.67 1.89 1nbfB1 ARG 549 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1nbfB1 ARG 549 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1nbfB1 ILE 550 H -0.02 0.68 0.00 -0.55 8.25 8.37 1nbfB1 ILE 550 HA -0.01 -0.01 0.31 -0.75 4.18 3.71 1nbfB1 ILE 550 HB -0.02 0.05 0.01 -0.04 1.89 1.89 1nbfB1 ILE 550 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 1nbfB1 ILE 550 HG13 -0.02 0.12 -0.03 -0.04 1.21 1.24 1nbfB1 ILE 550 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1nbfB1 ILE 550 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1nbfB1 GLU 551 H -0.01 0.37 -0.58 -0.55 8.60 7.83 1nbfB1 GLU 551 HA -0.01 0.18 0.90 -0.75 4.29 4.61 1nbfB1 GLU 551 HB2 -0.01 0.26 0.14 -0.04 2.09 2.43 1nbfB1 GLU 551 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 1nbfB1 GLU 551 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1nbfB1 GLU 551 HG3 -0.01 -0.05 -0.16 -0.04 2.34 2.07 1nbfB1 ALA 552 H -0.01 0.51 -0.09 -0.55 8.40 8.26 1nbfB1 ALA 552 HA -0.00 0.12 0.80 -0.75 4.34 4.50 1nbfB1 ALA 552 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1nbfB1 GLN 553 H -0.00 0.26 -0.15 -0.55 8.47 8.03 1nbfB1 GLN 553 HA -0.00 0.06 0.41 -0.75 4.36 4.08 1nbfB1 GLN 553 HB2 -0.00 0.09 0.10 -0.04 2.15 2.29 1nbfB1 GLN 553 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 1nbfB1 GLN 553 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1nbfB1 GLN 553 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 1nbfB1 GLN 553 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 1nbfB1 GLN 553 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.62 1nbfB1 LYS 554 H -0.00 0.25 -1.79 -0.55 8.42 6.32 1nbfB1 LYS 554 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1nbfB1 LYS 554 HB2 -0.00 0.17 -0.15 -0.04 1.87 1.85 1nbfB1 LYS 554 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.70 1nbfB1 LYS 554 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 1nbfB1 LYS 554 HG3 -0.00 0.27 -0.71 -0.04 1.46 0.98 1nbfB1 LYS 554 HD2 -0.00 0.00 -0.14 -0.04 1.69 1.51 1nbfB1 LYS 554 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 1nbfB1 LYS 554 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1nbfB1 LYS 554 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92