============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 -25.961 19.822 -0.392 -99.200 -91.000 PHE 10 1.000 -31.899 19.620 0.903 -99.200 -91.000 TYR 12 0.840 -38.058 19.632 1.697 -99.200 -91.000 TYR 18 0.840 -49.380 15.935 7.136 -99.200 -91.000 TYR 19 0.840 -52.988 22.007 -0.622 -99.200 -91.000 TRP 21 1.040 -53.417 24.647 3.698 -99.200 -91.000 TRP6 21 1.020 -55.577 24.735 2.738 -99.200 -91.000 TRP 29 1.040 -51.324 30.114 4.878 -99.200 -91.000 TRP6 29 1.020 -52.351 28.218 5.853 -99.200 -91.000 PHE 30 1.000 -41.261 27.869 4.032 -99.200 -91.000 HIS 41 0.900 -35.781 39.421 14.928 -99.200 -91.000 HIS 61 0.900 -51.020 35.211 10.762 -99.200 -91.000 PHE 62 1.000 -50.172 32.258 7.641 -99.200 -91.000 HIS 70 0.900 -60.281 16.454 2.054 -99.200 -91.000 PHE 71 1.000 -59.684 20.427 -0.243 -99.200 -91.000 HIS 72 0.900 -63.769 26.199 7.479 -99.200 -91.000 TYR 89 0.840 -25.557 34.116 14.033 -99.200 -91.000 PHE 90 1.000 -28.592 33.949 5.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ibfB1 LYS 212 HA 0.01 -0.08 0.21 -0.75 4.32 3.71 3ibfB1 LYS 212 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 3ibfB1 LYS 212 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 3ibfB1 LYS 212 HG2 0.01 0.03 -0.14 -0.04 1.46 1.32 3ibfB1 LYS 212 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 3ibfB1 LYS 212 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3ibfB1 LYS 212 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 3ibfB1 LYS 212 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3ibfB1 LYS 212 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 3ibfB1 ILE 213 H 0.02 0.13 0.10 -0.55 8.25 7.94 3ibfB1 ILE 213 HA 0.02 0.26 1.06 -0.75 4.18 4.77 3ibfB1 ILE 213 HB 0.03 0.00 0.06 -0.04 1.89 1.94 3ibfB1 ILE 213 HG12 0.02 -0.07 0.03 -0.04 1.49 1.43 3ibfB1 ILE 213 HG13 0.03 0.08 -0.27 -0.04 1.21 1.01 3ibfB1 ILE 213 HG23 0.01 0.00 -0.15 -0.04 0.93 0.76 3ibfB1 ILE 213 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3ibfB1 PRO 214 HA 0.03 0.04 0.43 -0.51 4.44 4.44 3ibfB1 PRO 214 HB2 0.05 -0.10 0.09 -0.04 2.28 2.28 3ibfB1 PRO 214 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 3ibfB1 PRO 214 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 3ibfB1 PRO 214 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3ibfB1 PRO 214 HD2 0.03 0.09 0.22 -0.04 3.68 3.97 3ibfB1 PRO 214 HD3 0.02 0.26 0.27 -0.04 3.65 4.15 3ibfB1 VAL 215 H 0.04 0.13 0.20 -0.55 8.24 8.05 3ibfB1 VAL 215 HA 0.08 0.22 0.56 -0.75 4.13 4.23 3ibfB1 VAL 215 HB 0.06 0.03 0.14 -0.04 2.12 2.31 3ibfB1 VAL 215 HG13 0.03 0.01 0.06 -0.04 0.97 1.03 3ibfB1 VAL 215 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 3ibfB1 GLU 216 H 0.06 -0.05 -0.27 -0.55 8.60 7.80 3ibfB1 GLU 216 HA -0.00 0.22 0.75 -0.75 4.29 4.50 3ibfB1 GLU 216 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 3ibfB1 GLU 216 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 3ibfB1 GLU 216 HG2 -0.01 -0.08 -0.12 -0.04 2.34 2.09 3ibfB1 GLU 216 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.26 3ibfB1 ALA 217 H 0.12 0.08 -0.30 -0.55 8.40 7.75 3ibfB1 ALA 217 HA 0.13 0.08 0.44 -0.75 4.34 4.24 3ibfB1 ALA 217 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 3ibfB1 ASP 218 H 0.08 0.56 0.16 -0.55 8.40 8.65 3ibfB1 ASP 218 HA 0.02 -0.14 0.23 -0.75 4.63 3.99 3ibfB1 ASP 218 HB2 -0.06 0.24 0.02 -0.04 2.71 2.88 3ibfB1 ASP 218 HB3 -0.06 -0.06 0.15 -0.04 2.70 2.69 3ibfB1 PHE 219 H 0.26 0.13 -0.23 -0.55 8.34 7.96 3ibfB1 PHE 219 HA -0.12 0.21 0.83 -0.75 4.62 4.78 3ibfB1 PHE 219 HB2 0.09 0.08 0.00 -0.04 3.15 3.28 3ibfB1 PHE 219 HB3 -0.16 -0.05 -0.09 -0.04 3.06 2.71 3ibfB1 PHE 219 HD2 -0.12 0.07 -0.24 -0.04 7.28 6.95 3ibfB1 PHE 219 HE2 0.03 0.05 -0.05 -0.04 7.38 7.36 3ibfB1 PHE 219 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.27 3ibfB1 LEU 220 H -0.25 0.32 0.12 -0.55 8.37 8.01 3ibfB1 LEU 220 HA 0.06 0.22 0.88 -0.75 4.35 4.75 3ibfB1 LEU 220 HB2 -0.01 -0.06 -0.12 -0.04 1.64 1.41 3ibfB1 LEU 220 HB3 -0.06 0.01 0.03 -0.04 1.64 1.57 3ibfB1 LEU 220 HG 0.05 0.17 -0.04 -0.04 1.64 1.78 3ibfB1 LEU 220 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 3ibfB1 LEU 220 HD23 0.02 -0.02 -0.38 -0.04 0.89 0.47 3ibfB1 PHE 221 H 0.25 0.77 0.33 -0.55 8.34 9.14 3ibfB1 PHE 221 HA -0.09 0.18 0.96 -0.75 4.62 4.92 3ibfB1 PHE 221 HB2 0.04 -0.05 0.14 -0.04 3.15 3.24 3ibfB1 PHE 221 HB3 -0.53 0.02 -0.02 -0.04 3.06 2.49 3ibfB1 PHE 221 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 3ibfB1 PHE 221 HE2 0.03 0.02 -0.09 -0.04 7.38 7.30 3ibfB1 PHE 221 HZ -0.11 0.04 -0.06 -0.04 7.32 7.15 3ibfB1 ALA 222 H -0.05 0.25 0.09 -0.55 8.40 8.13 3ibfB1 ALA 222 HA 0.11 0.24 1.02 -0.75 4.34 4.96 3ibfB1 ALA 222 HB3 0.21 -0.00 0.02 -0.04 1.41 1.59 3ibfB1 TYR 223 H 0.17 0.75 0.25 -0.55 8.29 8.90 3ibfB1 TYR 223 HA -0.13 0.11 0.88 -0.75 4.56 4.66 3ibfB1 TYR 223 HB2 -0.08 0.07 0.14 -0.04 3.06 3.15 3ibfB1 TYR 223 HB3 -0.11 -0.02 0.11 -0.04 2.98 2.91 3ibfB1 TYR 223 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.08 3ibfB1 TYR 223 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 3ibfB1 SER 224 H -0.32 0.16 0.16 -0.55 8.46 7.91 3ibfB1 SER 224 HA -1.84 0.06 0.35 -0.75 4.49 2.31 3ibfB1 SER 224 HB2 -0.19 -0.07 0.08 -0.04 3.95 3.73 3ibfB1 SER 224 HB3 -0.37 -0.00 0.10 -0.04 3.93 3.62 3ibfB1 THR 225 H -0.10 0.09 -0.40 -0.55 8.28 7.33 3ibfB1 THR 225 HA -0.04 0.29 0.52 -0.75 4.39 4.40 3ibfB1 THR 225 HB -0.05 -0.03 -0.37 -0.04 4.32 3.82 3ibfB1 THR 225 HG23 -0.05 0.01 -0.31 -0.04 1.22 0.83 3ibfB1 VAL 226 H -0.07 0.22 0.13 -0.55 8.24 7.96 3ibfB1 VAL 226 HA -0.06 0.07 0.46 -0.75 4.13 3.84 3ibfB1 VAL 226 HB -0.04 0.05 0.06 -0.04 2.12 2.15 3ibfB1 VAL 226 HG13 -0.07 0.06 -0.04 -0.04 0.97 0.88 3ibfB1 VAL 226 HG23 -0.31 -0.02 -0.03 -0.04 0.95 0.55 3ibfB1 PRO 227 HA -0.08 -0.01 0.43 -0.51 4.44 4.27 3ibfB1 PRO 227 HB2 -0.01 0.03 0.13 -0.04 2.28 2.38 3ibfB1 PRO 227 HB3 -0.08 0.03 0.07 -0.04 2.02 1.99 3ibfB1 PRO 227 HG2 -0.08 0.04 0.08 -0.04 2.03 2.03 3ibfB1 PRO 227 HG3 -0.20 0.04 0.08 -0.04 2.03 1.91 3ibfB1 PRO 227 HD2 -0.02 0.12 0.17 -0.04 3.68 3.91 3ibfB1 PRO 227 HD3 -0.09 0.11 0.21 -0.04 3.65 3.84 3ibfB1 GLY 228 H -0.01 0.13 0.16 -0.55 8.43 8.17 3ibfB1 GLY 228 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.79 3ibfB1 GLY 228 HA3 -0.05 0.17 0.72 -0.51 4.01 4.34 3ibfB1 TYR 229 H 0.30 0.37 -0.23 -0.55 8.29 8.18 3ibfB1 TYR 229 HA 0.02 0.18 0.77 -0.75 4.56 4.77 3ibfB1 TYR 229 HB2 0.01 0.01 0.00 -0.04 3.06 3.05 3ibfB1 TYR 229 HB3 0.06 0.01 0.13 -0.04 2.98 3.14 3ibfB1 TYR 229 HD2 0.04 0.04 -0.17 -0.04 7.15 7.02 3ibfB1 TYR 229 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 3ibfB1 TYR 230 H 0.24 0.14 0.15 -0.55 8.29 8.27 3ibfB1 TYR 230 HA -0.14 0.10 0.63 -0.75 4.56 4.40 3ibfB1 TYR 230 HB2 -0.17 0.03 0.06 -0.04 3.06 2.94 3ibfB1 TYR 230 HB3 -0.22 0.02 0.07 -0.04 2.98 2.82 3ibfB1 TYR 230 HD2 -0.93 0.01 -0.07 -0.04 7.15 6.12 3ibfB1 TYR 230 HE2 -1.06 -0.03 -0.04 -0.04 6.85 5.68 3ibfB1 SER 231 H -0.76 0.17 0.11 -0.55 8.46 7.43 3ibfB1 SER 231 HA -0.31 0.17 0.77 -0.75 4.49 4.36 3ibfB1 SER 231 HB2 -0.22 0.04 -0.06 -0.04 3.95 3.66 3ibfB1 SER 231 HB3 -0.37 -0.01 0.10 -0.04 3.93 3.61 3ibfB1 TRP 232 H -0.33 0.21 0.08 -0.55 7.97 7.38 3ibfB1 TRP 232 HA -0.70 0.13 0.58 -0.75 4.62 3.87 3ibfB1 TRP 232 HB2 -2.38 -0.00 0.07 -0.04 3.23 0.87 3ibfB1 TRP 232 HB3 -1.91 -0.00 -0.09 -0.04 3.23 1.18 3ibfB1 TRP 232 HD1 -0.23 0.06 -0.09 -0.04 7.22 6.92 3ibfB1 TRP 232 HE1 0.15 0.10 -0.10 -0.04 10.20 10.32 3ibfB1 TRP 232 HE3 -0.17 -0.03 -0.04 -0.04 7.59 7.31 3ibfB1 TRP 232 HZ2 0.16 0.04 -0.02 -0.04 7.44 7.57 3ibfB1 TRP 232 HZ3 0.14 -0.03 -0.02 -0.04 7.13 7.18 3ibfB1 TRP 232 HH2 0.33 0.03 0.05 -0.04 7.19 7.55 3ibfB1 ARG 233 H -0.24 0.29 0.15 -0.55 8.46 8.10 3ibfB1 ARG 233 HA -0.22 -0.03 0.77 -0.75 4.34 4.11 3ibfB1 ARG 233 HB2 -0.16 0.01 -0.17 -0.04 1.90 1.53 3ibfB1 ARG 233 HB3 -0.15 0.06 0.03 -0.04 1.80 1.70 3ibfB1 ARG 233 HG2 -0.03 0.03 -0.53 -0.04 1.67 1.10 3ibfB1 ARG 233 HG3 -0.03 -0.12 -0.30 -0.04 1.67 1.18 3ibfB1 ARG 233 HD2 -0.02 0.04 -0.10 -0.04 3.22 3.10 3ibfB1 ARG 233 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 3ibfB1 SER 234 H 0.03 0.49 -0.17 -0.55 8.46 8.26 3ibfB1 SER 234 HA 0.12 0.20 0.68 -0.75 4.49 4.74 3ibfB1 SER 234 HB2 0.28 0.07 0.04 -0.04 3.95 4.30 3ibfB1 SER 234 HB3 0.18 0.22 0.13 -0.04 3.93 4.42 3ibfB1 PRO 235 HA 0.03 0.05 0.31 -0.51 4.44 4.33 3ibfB1 PRO 235 HB2 0.04 0.02 0.03 -0.04 2.28 2.33 3ibfB1 PRO 235 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3ibfB1 PRO 235 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 3ibfB1 PRO 235 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 3ibfB1 PRO 235 HD2 0.08 0.07 0.24 -0.04 3.68 4.03 3ibfB1 PRO 235 HD3 0.06 0.51 0.43 -0.04 3.65 4.61 3ibfB1 GLY 236 H 0.08 -0.09 -0.73 -0.55 8.43 7.14 3ibfB1 GLY 236 HA2 0.05 0.22 0.86 -0.51 4.01 4.63 3ibfB1 GLY 236 HA3 0.06 0.01 0.23 -0.51 4.01 3.81 3ibfB1 ARG 237 H 0.11 0.04 0.05 -0.55 8.46 8.10 3ibfB1 ARG 237 HA 0.08 0.23 0.93 -0.75 4.34 4.82 3ibfB1 ARG 237 HB2 0.17 -0.02 0.08 -0.04 1.90 2.09 3ibfB1 ARG 237 HB3 0.15 0.02 0.18 -0.04 1.80 2.10 3ibfB1 ARG 237 HG2 0.09 0.05 -0.01 -0.04 1.67 1.75 3ibfB1 ARG 237 HG3 0.09 -0.09 -0.28 -0.04 1.67 1.36 3ibfB1 ARG 237 HD2 0.14 0.02 0.00 -0.04 3.22 3.34 3ibfB1 ARG 237 HD3 0.10 0.01 -0.03 -0.04 3.22 3.25 3ibfB1 GLY 238 H 0.07 0.32 -0.09 -0.55 8.43 8.19 3ibfB1 GLY 238 HA2 0.04 0.00 0.26 -0.51 4.01 3.80 3ibfB1 GLY 238 HA3 0.06 0.10 0.45 -0.51 4.01 4.10 3ibfB1 SER 239 H 0.03 0.09 0.13 -0.55 8.46 8.17 3ibfB1 SER 239 HA -0.08 -0.01 0.64 -0.75 4.49 4.28 3ibfB1 SER 239 HB2 -0.04 0.11 0.17 -0.04 3.95 4.15 3ibfB1 SER 239 HB3 -0.04 0.05 0.11 -0.04 3.93 4.02 3ibfB1 TRP 240 H -0.14 0.48 0.27 -0.55 7.97 8.03 3ibfB1 TRP 240 HA -0.58 0.15 0.45 -0.75 4.62 3.89 3ibfB1 TRP 240 HB2 -0.25 -0.02 0.14 -0.04 3.23 3.05 3ibfB1 TRP 240 HB3 -1.07 0.09 0.00 -0.04 3.23 2.22 3ibfB1 TRP 240 HD1 -0.49 0.02 -0.13 -0.04 7.22 6.59 3ibfB1 TRP 240 HE1 0.00 -0.01 -0.11 -0.04 10.20 10.05 3ibfB1 TRP 240 HE3 -0.01 0.04 -0.04 -0.04 7.59 7.54 3ibfB1 TRP 240 HZ2 -0.26 -0.03 -0.16 -0.04 7.44 6.96 3ibfB1 TRP 240 HZ3 -0.12 0.06 -0.26 -0.04 7.13 6.77 3ibfB1 TRP 240 HH2 -0.87 -0.01 -0.03 -0.04 7.19 6.24 3ibfB1 PHE 241 H 0.27 0.13 0.01 -0.55 8.34 8.20 3ibfB1 PHE 241 HA 0.13 0.15 0.37 -0.75 4.62 4.52 3ibfB1 PHE 241 HB2 0.07 0.13 0.15 -0.04 3.15 3.45 3ibfB1 PHE 241 HB3 0.03 -0.10 0.08 -0.04 3.06 3.04 3ibfB1 PHE 241 HD2 0.06 0.02 -0.06 -0.04 7.28 7.26 3ibfB1 PHE 241 HE2 0.04 0.04 -0.14 -0.04 7.38 7.29 3ibfB1 PHE 241 HZ 0.04 0.00 -0.23 -0.04 7.32 7.09 3ibfB1 VAL 242 H 0.14 0.04 -0.27 -0.55 8.24 7.60 3ibfB1 VAL 242 HA -0.18 0.07 0.41 -0.75 4.13 3.67 3ibfB1 VAL 242 HB 0.05 0.02 0.05 -0.04 2.12 2.20 3ibfB1 VAL 242 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.83 3ibfB1 VAL 242 HG23 0.08 -0.00 0.00 -0.04 0.95 0.99 3ibfB1 GLN 243 H 0.09 0.47 -0.21 -0.55 8.47 8.27 3ibfB1 GLN 243 HA 0.06 0.01 0.37 -0.75 4.36 4.04 3ibfB1 GLN 243 HB2 0.26 0.07 0.16 -0.04 2.15 2.60 3ibfB1 GLN 243 HB3 0.20 -0.04 0.00 -0.04 2.02 2.13 3ibfB1 GLN 243 HG2 0.13 -0.03 0.08 -0.04 2.40 2.54 3ibfB1 GLN 243 HG3 0.14 0.23 0.02 -0.04 2.39 2.74 3ibfB1 GLN 243 HE21 0.36 -0.20 -0.13 -0.04 6.97 6.96 3ibfB1 GLN 243 HE22 0.22 0.31 -0.47 -0.04 7.69 7.70 3ibfB1 ALA 244 H 0.14 0.64 -0.18 -0.55 8.40 8.45 3ibfB1 ALA 244 HA 0.05 0.01 0.39 -0.75 4.34 4.03 3ibfB1 ALA 244 HB3 0.16 0.02 0.07 -0.04 1.41 1.62 3ibfB1 LEU 245 H -0.17 0.62 -0.09 -0.55 8.37 8.18 3ibfB1 LEU 245 HA -0.12 -0.02 0.39 -0.75 4.35 3.84 3ibfB1 LEU 245 HB2 -0.61 0.03 0.08 -0.04 1.64 1.10 3ibfB1 LEU 245 HB3 -0.29 0.05 0.16 -0.04 1.64 1.51 3ibfB1 LEU 245 HG -0.14 -0.00 -0.23 -0.04 1.64 1.24 3ibfB1 LEU 245 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 3ibfB1 LEU 245 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 3ibfB1 CYS 246 H -0.07 0.70 -0.10 -0.55 8.50 8.49 3ibfB1 CYS 246 HA -0.05 -0.00 0.47 -0.75 4.58 4.24 3ibfB1 CYS 246 HB2 -0.01 0.15 0.15 -0.04 2.97 3.21 3ibfB1 CYS 246 HB3 -0.02 -0.04 0.00 -0.04 2.97 2.87 3ibfB1 SER 247 H -0.01 0.58 -0.07 -0.55 8.46 8.41 3ibfB1 SER 247 HA -0.01 0.02 0.42 -0.75 4.49 4.16 3ibfB1 SER 247 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 3ibfB1 SER 247 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.97 3ibfB1 ILE 248 H -0.00 0.58 -0.11 -0.55 8.25 8.17 3ibfB1 ILE 248 HA 0.08 0.03 0.33 -0.75 4.18 3.86 3ibfB1 ILE 248 HB 0.01 0.07 0.06 -0.04 1.89 2.00 3ibfB1 ILE 248 HG12 0.01 0.51 0.14 -0.04 1.49 2.11 3ibfB1 ILE 248 HG13 0.02 -0.08 -0.11 -0.04 1.21 0.99 3ibfB1 ILE 248 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 3ibfB1 ILE 248 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 3ibfB1 LEU 249 H -0.00 0.59 -0.20 -0.55 8.37 8.21 3ibfB1 LEU 249 HA 0.05 -0.06 0.47 -0.75 4.35 4.06 3ibfB1 LEU 249 HB2 -0.03 0.16 0.22 -0.04 1.64 1.94 3ibfB1 LEU 249 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 3ibfB1 LEU 249 HG -0.01 0.08 0.06 -0.04 1.64 1.72 3ibfB1 LEU 249 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.74 3ibfB1 LEU 249 HD23 0.06 -0.03 0.03 -0.04 0.89 0.90 3ibfB1 GLU 250 H -0.01 0.77 -0.04 -0.55 8.60 8.77 3ibfB1 GLU 250 HA -0.02 -0.00 0.45 -0.75 4.29 3.96 3ibfB1 GLU 250 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 3ibfB1 GLU 250 HB3 -0.02 0.13 0.19 -0.04 1.99 2.25 3ibfB1 GLU 250 HG2 -0.04 0.03 -0.34 -0.04 2.34 1.96 3ibfB1 GLU 250 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 3ibfB1 GLU 251 H -0.02 0.35 -0.36 -0.55 8.60 8.02 3ibfB1 GLU 251 HA -0.13 0.18 0.91 -0.75 4.29 4.50 3ibfB1 GLU 251 HB2 -0.09 -0.02 0.02 -0.04 2.09 1.96 3ibfB1 GLU 251 HB3 -0.07 0.08 0.08 -0.04 1.99 2.04 3ibfB1 GLU 251 HG2 -0.80 -0.02 -0.08 -0.04 2.34 1.40 3ibfB1 GLU 251 HG3 -0.23 -0.02 0.08 -0.04 2.34 2.13 3ibfB1 HIS 252 H 0.05 0.45 0.10 -0.55 8.41 8.47 3ibfB1 HIS 252 HA 0.03 0.15 0.86 -0.75 4.63 4.92 3ibfB1 HIS 252 HB2 0.02 0.14 0.03 -0.04 3.26 3.42 3ibfB1 HIS 252 HB3 0.04 -0.16 0.13 -0.04 3.20 3.16 3ibfB1 HIS 252 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 3ibfB1 HIS 252 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 3ibfB1 GLY 253 H 0.07 0.57 0.18 -0.55 8.43 8.70 3ibfB1 GLY 253 HA2 0.17 -0.03 0.39 -0.51 4.01 4.02 3ibfB1 GLY 253 HA3 0.09 0.15 0.43 -0.51 4.01 4.16 3ibfB1 LYS 254 H 0.10 0.07 -0.50 -0.55 8.42 7.53 3ibfB1 LYS 254 HA 0.18 0.21 0.88 -0.75 4.32 4.84 3ibfB1 LYS 254 HB2 0.06 0.01 -0.04 -0.04 1.87 1.85 3ibfB1 LYS 254 HB3 0.07 -0.02 0.06 -0.04 1.79 1.86 3ibfB1 LYS 254 HG2 0.10 0.05 -0.26 -0.04 1.46 1.30 3ibfB1 LYS 254 HG3 0.04 0.01 -0.08 -0.04 1.46 1.40 3ibfB1 LYS 254 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 3ibfB1 LYS 254 HD3 0.07 0.07 0.05 -0.04 1.68 1.83 3ibfB1 LYS 254 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 3ibfB1 LYS 254 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 3ibfB1 ASP 255 H 0.16 0.32 -0.06 -0.55 8.40 8.26 3ibfB1 ASP 255 HA 0.12 0.23 1.01 -0.75 4.63 5.24 3ibfB1 ASP 255 HB2 0.11 -0.03 0.08 -0.04 2.71 2.83 3ibfB1 ASP 255 HB3 0.08 0.01 -0.06 -0.04 2.70 2.69 3ibfB1 LEU 256 H 0.16 0.38 0.10 -0.55 8.37 8.47 3ibfB1 LEU 256 HA 0.15 0.16 0.96 -0.75 4.35 4.86 3ibfB1 LEU 256 HB2 0.04 0.07 0.01 -0.04 1.64 1.73 3ibfB1 LEU 256 HB3 -0.03 -0.09 0.01 -0.04 1.64 1.49 3ibfB1 LEU 256 HG 0.03 -0.01 -0.10 -0.04 1.64 1.52 3ibfB1 LEU 256 HD13 -0.29 -0.00 -0.09 -0.04 0.93 0.51 3ibfB1 LEU 256 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 3ibfB1 GLU 257 H -0.16 0.08 0.16 -0.55 8.60 8.13 3ibfB1 GLU 257 HA -1.10 0.40 0.63 -0.75 4.29 3.47 3ibfB1 GLU 257 HB2 -0.60 0.10 0.11 -0.04 2.09 1.65 3ibfB1 GLU 257 HB3 -0.27 -0.14 0.13 -0.04 1.99 1.67 3ibfB1 GLU 257 HG2 -0.68 0.14 0.09 -0.04 2.34 1.84 3ibfB1 GLU 257 HG3 -0.29 0.06 0.04 -0.04 2.34 2.12 3ibfB1 ILE 258 H -0.42 0.57 0.34 -0.55 8.25 8.19 3ibfB1 ILE 258 HA -0.10 0.10 0.31 -0.75 4.18 3.74 3ibfB1 ILE 258 HB -0.30 0.08 0.14 -0.04 1.89 1.78 3ibfB1 ILE 258 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 3ibfB1 ILE 258 HG13 0.00 -0.04 -0.15 -0.04 1.21 0.98 3ibfB1 ILE 258 HG23 -0.12 -0.02 0.02 -0.04 0.93 0.77 3ibfB1 ILE 258 HD13 0.16 0.01 0.02 -0.04 0.88 1.02 3ibfB1 MET 259 H -0.12 0.07 -0.18 -0.55 8.47 7.70 3ibfB1 MET 259 HA -0.01 0.08 0.39 -0.75 4.52 4.22 3ibfB1 MET 259 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.07 3ibfB1 MET 259 HB3 -0.02 0.06 -0.02 -0.04 2.03 2.01 3ibfB1 MET 259 HG2 -0.05 -0.05 0.02 -0.04 2.63 2.50 3ibfB1 MET 259 HG3 -0.02 0.08 -0.02 -0.04 2.56 2.56 3ibfB1 MET 259 HE3 0.03 0.02 -0.04 -0.04 2.10 2.06 3ibfB1 GLN 260 H -0.09 0.18 -0.20 -0.55 8.47 7.82 3ibfB1 GLN 260 HA -0.03 0.06 0.43 -0.75 4.36 4.06 3ibfB1 GLN 260 HB2 -0.07 0.10 0.15 -0.04 2.15 2.29 3ibfB1 GLN 260 HB3 -0.06 0.04 -0.00 -0.04 2.02 1.96 3ibfB1 GLN 260 HG2 -0.03 0.04 0.05 -0.04 2.40 2.42 3ibfB1 GLN 260 HG3 -0.06 -0.07 0.06 -0.04 2.39 2.28 3ibfB1 GLN 260 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 3ibfB1 GLN 260 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 3ibfB1 ILE 261 H -0.04 0.46 -0.22 -0.55 8.25 7.90 3ibfB1 ILE 261 HA -0.00 0.04 0.32 -0.75 4.18 3.79 3ibfB1 ILE 261 HB 0.03 0.12 0.07 -0.04 1.89 2.07 3ibfB1 ILE 261 HG12 0.06 -0.02 -0.17 -0.04 1.49 1.32 3ibfB1 ILE 261 HG13 0.00 -0.03 -0.20 -0.04 1.21 0.94 3ibfB1 ILE 261 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 3ibfB1 ILE 261 HD13 0.12 0.02 -0.13 -0.04 0.88 0.84 3ibfB1 LEU 262 H 0.02 0.60 -0.07 -0.55 8.37 8.37 3ibfB1 LEU 262 HA 0.06 0.01 0.37 -0.75 4.35 4.04 3ibfB1 LEU 262 HB2 0.05 0.06 0.06 -0.04 1.64 1.76 3ibfB1 LEU 262 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 3ibfB1 LEU 262 HG 0.06 0.09 0.02 -0.04 1.64 1.77 3ibfB1 LEU 262 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.84 3ibfB1 LEU 262 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.88 3ibfB1 THR 263 H 0.02 0.45 -0.43 -0.55 8.28 7.76 3ibfB1 THR 263 HA 0.04 0.04 0.50 -0.75 4.39 4.22 3ibfB1 THR 263 HB 0.00 0.11 0.19 -0.04 4.32 4.58 3ibfB1 THR 263 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 3ibfB1 ARG 264 H 0.01 0.60 -0.04 -0.55 8.46 8.48 3ibfB1 ARG 264 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 3ibfB1 ARG 264 HB2 -0.00 0.14 0.18 -0.04 1.90 2.17 3ibfB1 ARG 264 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 3ibfB1 ARG 264 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 3ibfB1 ARG 264 HG3 -0.04 0.28 0.09 -0.04 1.67 1.96 3ibfB1 ARG 264 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.03 3ibfB1 ARG 264 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 3ibfB1 VAL 265 H 0.04 0.57 -0.17 -0.55 8.24 8.12 3ibfB1 VAL 265 HA 0.05 0.00 0.32 -0.75 4.13 3.75 3ibfB1 VAL 265 HB 0.09 0.09 0.06 -0.04 2.12 2.32 3ibfB1 VAL 265 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.75 3ibfB1 VAL 265 HG23 -0.02 0.09 -0.10 -0.04 0.95 0.88 3ibfB1 ASN 266 H 0.09 0.47 -0.36 -0.55 8.53 8.19 3ibfB1 ASN 266 HA 0.15 -0.02 0.37 -0.75 4.76 4.51 3ibfB1 ASN 266 HB2 0.07 0.21 0.28 -0.04 2.88 3.39 3ibfB1 ASN 266 HB3 0.07 -0.04 -0.01 -0.04 2.79 2.77 3ibfB1 ASN 266 HD21 0.07 -0.10 -0.10 -0.04 7.03 6.86 3ibfB1 ASN 266 HD22 0.06 -0.03 0.00 -0.04 7.74 7.72 3ibfB1 ASP 267 H 0.05 0.52 -0.09 -0.55 8.40 8.33 3ibfB1 ASP 267 HA 0.04 0.02 0.45 -0.75 4.63 4.38 3ibfB1 ASP 267 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 3ibfB1 ASP 267 HB3 0.02 0.09 0.20 -0.04 2.70 2.97 3ibfB1 ARG 268 H 0.05 0.66 -0.02 -0.55 8.46 8.60 3ibfB1 ARG 268 HA -0.00 -0.06 0.45 -0.75 4.34 3.97 3ibfB1 ARG 268 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 3ibfB1 ARG 268 HB3 0.06 0.08 0.15 -0.04 1.80 2.05 3ibfB1 ARG 268 HG2 0.05 0.01 -0.23 -0.04 1.67 1.46 3ibfB1 ARG 268 HG3 -0.14 -0.06 0.06 -0.04 1.67 1.48 3ibfB1 ARG 268 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.19 3ibfB1 ARG 268 HD3 -0.18 -0.01 -0.03 -0.04 3.22 2.96 3ibfB1 VAL 269 H 0.17 0.62 -0.14 -0.55 8.24 8.33 3ibfB1 VAL 269 HA 0.57 -0.04 0.39 -0.75 4.13 4.30 3ibfB1 VAL 269 HB 0.24 0.15 0.12 -0.04 2.12 2.60 3ibfB1 VAL 269 HG13 0.35 0.03 -0.19 -0.04 0.97 1.12 3ibfB1 VAL 269 HG23 0.35 -0.03 -0.10 -0.04 0.95 1.14 3ibfB1 ALA 270 H 0.11 0.39 -0.15 -0.55 8.40 8.20 3ibfB1 ALA 270 HA 0.09 0.18 0.63 -0.75 4.34 4.48 3ibfB1 ALA 270 HB3 0.04 -0.03 0.19 -0.04 1.41 1.57 3ibfB1 ARG 271 H 0.01 0.51 -0.00 -0.55 8.46 8.42 3ibfB1 ARG 271 HA -0.05 0.14 0.77 -0.75 4.34 4.44 3ibfB1 ARG 271 HB2 -0.03 -0.06 0.22 -0.04 1.90 1.99 3ibfB1 ARG 271 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 3ibfB1 ARG 271 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.60 3ibfB1 ARG 271 HG3 -0.01 0.06 0.05 -0.04 1.67 1.73 3ibfB1 ARG 271 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3ibfB1 ARG 271 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3ibfB1 HIS 272 H -0.05 0.12 0.17 -0.55 8.41 8.10 3ibfB1 HIS 272 HA -0.30 -0.03 0.30 -0.75 4.63 3.84 3ibfB1 HIS 272 HB2 -0.29 -0.09 0.17 -0.04 3.26 3.01 3ibfB1 HIS 272 HB3 -0.54 0.21 0.13 -0.04 3.20 2.97 3ibfB1 HIS 272 HD2 -0.25 -0.03 0.05 -0.04 6.97 6.71 3ibfB1 HIS 272 HE1 -0.45 -0.04 -0.01 -0.04 7.75 7.20 3ibfB1 PHE 273 H -0.23 0.23 -0.87 -0.55 8.34 6.92 3ibfB1 PHE 273 HA -0.76 0.14 1.17 -0.75 4.62 4.42 3ibfB1 PHE 273 HB2 -0.74 0.34 0.09 -0.04 3.15 2.79 3ibfB1 PHE 273 HB3 -2.88 -0.13 -0.04 -0.04 3.06 -0.03 3ibfB1 PHE 273 HD2 -0.64 0.04 0.00 -0.04 7.28 6.64 3ibfB1 PHE 273 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 3ibfB1 PHE 273 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.29 3ibfB1 GLU 274 H -0.51 0.12 0.05 -0.55 8.60 7.71 3ibfB1 GLU 274 HA -0.21 0.24 0.52 -0.75 4.29 4.09 3ibfB1 GLU 274 HB2 -0.20 0.21 -0.12 -0.04 2.09 1.94 3ibfB1 GLU 274 HB3 -0.20 -0.09 0.03 -0.04 1.99 1.68 3ibfB1 GLU 274 HG2 -0.19 0.01 -0.15 -0.04 2.34 1.96 3ibfB1 GLU 274 HG3 -0.14 0.09 -0.18 -0.04 2.34 2.07 3ibfB1 SER 275 H -0.14 0.48 0.17 -0.55 8.46 8.42 3ibfB1 SER 275 HA 0.05 0.05 0.43 -0.75 4.49 4.26 3ibfB1 SER 275 HB2 -0.64 -0.05 0.08 -0.04 3.95 3.30 3ibfB1 SER 275 HB3 -1.43 -0.02 0.08 -0.04 3.93 2.52 3ibfB1 GLN 276 H 0.05 0.18 0.10 -0.55 8.47 8.25 3ibfB1 GLN 276 HA 0.20 -0.00 0.80 -0.75 4.36 4.60 3ibfB1 GLN 276 HB2 0.12 -0.04 0.18 -0.04 2.15 2.37 3ibfB1 GLN 276 HB3 0.24 0.02 0.07 -0.04 2.02 2.30 3ibfB1 GLN 276 HG2 -0.01 0.09 -0.01 -0.04 2.40 2.43 3ibfB1 GLN 276 HG3 0.00 0.08 -0.31 -0.04 2.39 2.11 3ibfB1 GLN 276 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 3ibfB1 GLN 276 HE22 0.07 -0.05 0.02 -0.04 7.69 7.69 3ibfB1 SER 277 H 0.51 0.14 0.03 -0.55 8.46 8.59 3ibfB1 SER 277 HA 0.16 0.20 0.93 -0.75 4.49 5.04 3ibfB1 SER 277 HB2 0.33 0.06 -0.15 -0.04 3.95 4.15 3ibfB1 SER 277 HB3 0.36 0.01 -0.43 -0.04 3.93 3.83 3ibfB1 ASP 278 H 0.07 0.08 0.12 -0.55 8.40 8.12 3ibfB1 ASP 278 HA 0.00 0.14 0.49 -0.75 4.63 4.50 3ibfB1 ASP 278 HB2 0.02 -0.11 0.17 -0.04 2.71 2.75 3ibfB1 ASP 278 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 3ibfB1 ASP 279 H 0.08 0.02 0.05 -0.55 8.40 8.00 3ibfB1 ASP 279 HA 0.12 0.14 0.41 -0.75 4.63 4.54 3ibfB1 ASP 279 HB2 0.08 0.02 0.14 -0.04 2.71 2.92 3ibfB1 ASP 279 HB3 0.49 -0.09 0.06 -0.04 2.70 3.11 3ibfB1 PRO 280 HA 0.14 0.13 0.41 -0.51 4.44 4.62 3ibfB1 PRO 280 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 3ibfB1 PRO 280 HB3 0.07 0.07 0.15 -0.04 2.02 2.26 3ibfB1 PRO 280 HG2 0.12 -0.01 0.05 -0.04 2.03 2.15 3ibfB1 PRO 280 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 3ibfB1 PRO 280 HD2 0.12 0.01 0.24 -0.04 3.68 4.01 3ibfB1 PRO 280 HD3 0.07 0.21 0.24 -0.04 3.65 4.13 3ibfB1 HIS 281 H 0.30 0.01 -0.46 -0.55 8.41 7.72 3ibfB1 HIS 281 HA -0.02 0.15 0.41 -0.75 4.63 4.42 3ibfB1 HIS 281 HB2 0.01 -0.01 0.04 -0.04 3.26 3.27 3ibfB1 HIS 281 HB3 0.08 -0.05 -0.03 -0.04 3.20 3.16 3ibfB1 HIS 281 HD2 -0.10 0.02 0.06 -0.04 6.97 6.91 3ibfB1 HIS 281 HE1 -0.31 -0.00 -0.01 -0.04 7.75 7.38 3ibfB1 PHE 282 H 0.46 0.39 -0.36 -0.55 8.34 8.28 3ibfB1 PHE 282 HA 0.16 0.26 0.88 -0.75 4.62 5.17 3ibfB1 PHE 282 HB2 0.23 -0.05 -0.03 -0.04 3.15 3.26 3ibfB1 PHE 282 HB3 0.56 -0.03 0.09 -0.04 3.06 3.64 3ibfB1 PHE 282 HD2 -0.02 -0.04 -0.07 -0.04 7.28 7.11 3ibfB1 PHE 282 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.16 3ibfB1 PHE 282 HZ 0.01 0.01 -0.04 -0.04 7.32 7.27 3ibfB1 HIS 283 H 0.27 0.28 -0.28 -0.55 8.41 8.13 3ibfB1 HIS 283 HA 0.08 -0.17 0.60 -0.75 4.63 4.39 3ibfB1 HIS 283 HB2 0.10 0.14 -0.02 -0.04 3.26 3.45 3ibfB1 HIS 283 HB3 0.07 0.09 0.04 -0.04 3.20 3.35 3ibfB1 HIS 283 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.90 3ibfB1 HIS 283 HE1 0.02 -0.01 0.08 -0.04 7.75 7.80 3ibfB1 GLU 284 H -0.64 0.25 0.10 -0.55 8.60 7.77 3ibfB1 GLU 284 HA -0.31 0.27 0.33 -0.75 4.29 3.82 3ibfB1 GLU 284 HB2 -0.17 0.05 -0.17 -0.04 2.09 1.75 3ibfB1 GLU 284 HB3 -0.16 -0.01 0.20 -0.04 1.99 1.98 3ibfB1 GLU 284 HG2 -0.35 0.07 0.08 -0.04 2.34 2.10 3ibfB1 GLU 284 HG3 -1.30 -0.10 0.02 -0.04 2.34 0.92 3ibfB1 LYS 285 H -0.20 -0.00 -0.39 -0.55 8.42 7.28 3ibfB1 LYS 285 HA 0.03 0.13 0.62 -0.75 4.32 4.35 3ibfB1 LYS 285 HB2 -0.08 -0.10 -0.02 -0.04 1.87 1.63 3ibfB1 LYS 285 HB3 0.37 0.06 0.02 -0.04 1.79 2.20 3ibfB1 LYS 285 HG2 0.10 0.11 -0.47 -0.04 1.46 1.15 3ibfB1 LYS 285 HG3 0.34 -0.06 -0.05 -0.04 1.46 1.66 3ibfB1 LYS 285 HD2 0.13 -0.07 0.03 -0.04 1.69 1.74 3ibfB1 LYS 285 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 3ibfB1 LYS 285 HE2 -0.21 0.27 0.07 -0.04 2.99 3.08 3ibfB1 LYS 285 HE3 -0.04 -0.10 0.01 -0.04 2.99 2.82 3ibfB1 LYS 286 H 0.13 0.09 0.19 -0.55 8.42 8.27 3ibfB1 LYS 286 HA 0.11 0.26 0.89 -0.75 4.32 4.83 3ibfB1 LYS 286 HB2 0.08 -0.09 0.07 -0.04 1.87 1.89 3ibfB1 LYS 286 HB3 0.06 0.10 0.23 -0.04 1.79 2.14 3ibfB1 LYS 286 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.37 3ibfB1 LYS 286 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3ibfB1 LYS 286 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.56 3ibfB1 LYS 286 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.51 3ibfB1 LYS 286 HE2 -0.03 -0.16 0.14 -0.04 2.99 2.90 3ibfB1 LYS 286 HE3 -0.02 0.07 0.27 -0.04 2.99 3.27 3ibfB1 GLN 287 H 0.20 0.44 0.22 -0.55 8.47 8.79 3ibfB1 GLN 287 HA 0.20 0.04 0.61 -0.75 4.36 4.45 3ibfB1 GLN 287 HB2 0.59 0.05 -0.15 -0.04 2.15 2.60 3ibfB1 GLN 287 HB3 0.63 0.03 -0.04 -0.04 2.02 2.60 3ibfB1 GLN 287 HG2 0.19 0.06 -0.24 -0.04 2.40 2.37 3ibfB1 GLN 287 HG3 0.17 0.02 0.09 -0.04 2.39 2.63 3ibfB1 GLN 287 HE21 0.17 -0.29 0.05 -0.04 6.97 6.86 3ibfB1 GLN 287 HE22 0.20 0.15 -0.02 -0.04 7.69 7.98 3ibfB1 ILE 288 H 0.03 0.15 0.14 -0.55 8.25 8.02 3ibfB1 ILE 288 HA 0.09 0.25 0.84 -0.75 4.18 4.62 3ibfB1 ILE 288 HB 0.01 0.02 -0.06 -0.04 1.89 1.82 3ibfB1 ILE 288 HG12 0.00 -0.08 0.01 -0.04 1.49 1.37 3ibfB1 ILE 288 HG13 0.02 0.27 -0.10 -0.04 1.21 1.36 3ibfB1 ILE 288 HG23 -0.10 -0.03 0.05 -0.04 0.93 0.81 3ibfB1 ILE 288 HD13 0.05 -0.00 0.08 -0.04 0.88 0.97 3ibfB1 PRO 289 HA -0.04 0.05 0.03 -0.51 4.44 3.98 3ibfB1 PRO 289 HB2 0.18 -0.04 -0.11 -0.04 2.28 2.27 3ibfB1 PRO 289 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 3ibfB1 PRO 289 HG2 0.36 0.01 -0.07 -0.04 2.03 2.28 3ibfB1 PRO 289 HG3 0.23 0.11 0.01 -0.04 2.03 2.34 3ibfB1 PRO 289 HD2 0.14 0.09 0.21 -0.04 3.68 4.09 3ibfB1 PRO 289 HD3 0.18 0.18 0.02 -0.04 3.65 3.99 3ibfB1 CYS 290 H 0.01 0.61 0.09 -0.55 8.50 8.67 3ibfB1 CYS 290 HA 0.06 0.17 0.86 -0.75 4.58 4.91 3ibfB1 CYS 290 HB2 -0.00 0.02 -0.34 -0.04 2.97 2.60 3ibfB1 CYS 290 HB3 0.08 0.00 -0.04 -0.04 2.97 2.97 3ibfB1 VAL 291 H 0.09 0.23 0.13 -0.55 8.24 8.14 3ibfB1 VAL 291 HA 0.15 0.29 1.29 -0.75 4.13 5.11 3ibfB1 VAL 291 HB 0.08 -0.01 0.07 -0.04 2.12 2.22 3ibfB1 VAL 291 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 3ibfB1 VAL 291 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.83 3ibfB1 VAL 292 H 0.22 0.82 0.33 -0.55 8.24 9.05 3ibfB1 VAL 292 HA 0.13 0.19 1.00 -0.75 4.13 4.69 3ibfB1 VAL 292 HB 0.36 -0.09 0.17 -0.04 2.12 2.52 3ibfB1 VAL 292 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 3ibfB1 VAL 292 HG23 0.19 0.02 -0.14 -0.04 0.95 0.98 3ibfB1 SER 293 H 0.10 0.26 0.14 -0.55 8.46 8.41 3ibfB1 SER 293 HA 0.12 0.21 1.27 -0.75 4.49 5.34 3ibfB1 SER 293 HB2 0.05 -0.00 -0.06 -0.04 3.95 3.90 3ibfB1 SER 293 HB3 0.05 0.05 0.08 -0.04 3.93 4.08 3ibfB1 MET 294 H 0.11 0.68 0.35 -0.55 8.47 9.07 3ibfB1 MET 294 HA 0.08 0.21 0.84 -0.75 4.52 4.89 3ibfB1 MET 294 HB2 0.20 0.07 0.14 -0.04 2.15 2.52 3ibfB1 MET 294 HB3 0.14 -0.12 0.21 -0.04 2.03 2.21 3ibfB1 MET 294 HG2 0.10 0.06 -0.06 -0.04 2.63 2.70 3ibfB1 MET 294 HG3 0.08 0.02 0.01 -0.04 2.56 2.63 3ibfB1 MET 294 HE3 0.29 0.01 -0.14 -0.04 2.10 2.22 3ibfB1 LEU 295 H 0.05 0.00 0.04 -0.55 8.37 7.92 3ibfB1 LEU 295 HA 0.02 -0.01 0.50 -0.75 4.35 4.09 3ibfB1 LEU 295 HB2 -0.00 0.00 0.05 -0.04 1.64 1.65 3ibfB1 LEU 295 HB3 -0.02 0.06 0.10 -0.04 1.64 1.73 3ibfB1 LEU 295 HG 0.01 -0.04 0.02 -0.04 1.64 1.58 3ibfB1 LEU 295 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3ibfB1 LEU 295 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.52 3ibfB1 THR 296 H 0.00 0.10 0.21 -0.55 8.28 8.04 3ibfB1 THR 296 HA 0.01 0.25 0.91 -0.75 4.39 4.81 3ibfB1 THR 296 HB 0.01 0.02 0.19 -0.04 4.32 4.50 3ibfB1 THR 296 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 3ibfB1 LYS 297 H -0.01 0.14 0.07 -0.55 8.42 8.06 3ibfB1 LYS 297 HA -0.00 0.18 0.66 -0.75 4.32 4.40 3ibfB1 LYS 297 HB2 -0.02 0.00 -0.09 -0.04 1.87 1.72 3ibfB1 LYS 297 HB3 -0.00 0.00 0.15 -0.04 1.79 1.90 3ibfB1 LYS 297 HG2 -0.00 -0.15 -0.48 -0.04 1.46 0.78 3ibfB1 LYS 297 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.38 3ibfB1 LYS 297 HD2 0.00 -0.03 0.06 -0.04 1.69 1.67 3ibfB1 LYS 297 HD3 0.00 0.20 0.18 -0.04 1.68 2.02 3ibfB1 LYS 297 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 3ibfB1 LYS 297 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3ibfB1 GLU 298 H -0.00 0.18 0.15 -0.55 8.60 8.38 3ibfB1 GLU 298 HA -0.09 0.04 0.63 -0.75 4.29 4.11 3ibfB1 GLU 298 HB2 0.06 0.05 0.09 -0.04 2.09 2.25 3ibfB1 GLU 298 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.89 3ibfB1 GLU 298 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.23 3ibfB1 GLU 298 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 3ibfB1 LEU 299 H -0.25 0.02 0.21 -0.55 8.37 7.81 3ibfB1 LEU 299 HA -0.15 0.28 1.03 -0.75 4.35 4.75 3ibfB1 LEU 299 HB2 -0.17 0.06 -0.05 -0.04 1.64 1.44 3ibfB1 LEU 299 HB3 -0.29 -0.18 0.17 -0.04 1.64 1.30 3ibfB1 LEU 299 HG -0.77 0.01 -0.26 -0.04 1.64 0.57 3ibfB1 LEU 299 HD13 -0.13 0.02 0.01 -0.04 0.93 0.78 3ibfB1 LEU 299 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.68 3ibfB1 TYR 300 H -0.08 0.36 0.19 -0.55 8.29 8.21 3ibfB1 TYR 300 HA -0.26 0.20 0.77 -0.75 4.56 4.53 3ibfB1 TYR 300 HB2 -0.08 0.02 0.06 -0.04 3.06 3.02 3ibfB1 TYR 300 HB3 -0.06 0.09 -0.06 -0.04 2.98 2.90 3ibfB1 TYR 300 HD2 -0.05 0.06 -0.35 -0.04 7.15 6.76 3ibfB1 TYR 300 HE2 -0.03 0.08 -0.23 -0.04 6.85 6.62 3ibfB1 PHE 301 H -0.01 0.32 0.08 -0.55 8.34 8.18 3ibfB1 PHE 301 HA 0.04 0.13 0.71 -0.75 4.62 4.74 3ibfB1 PHE 301 HB2 0.03 0.22 0.22 -0.04 3.15 3.59 3ibfB1 PHE 301 HB3 0.02 -0.02 0.20 -0.04 3.06 3.22 3ibfB1 PHE 301 HD2 0.00 0.16 0.05 -0.04 7.28 7.46 3ibfB1 PHE 301 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 3ibfB1 PHE 301 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.18 3ibfB1 SER 302 H 0.11 0.35 -0.51 -0.55 8.46 7.87 3ibfB1 SER 302 HA 0.08 0.09 0.48 -0.75 4.49 4.38 3ibfB1 SER 302 HB2 0.04 -0.10 0.10 -0.04 3.95 3.95 3ibfB1 SER 302 HB3 0.10 0.12 -0.18 -0.04 3.93 3.92 3ibfB1 GLN 303 H 0.02 0.10 0.04 -0.55 8.47 8.09 3ibfB1 GLN 303 HA -0.00 0.05 0.19 -0.75 4.36 3.84 3ibfB1 GLN 303 HB2 -0.03 0.26 0.22 -0.04 2.15 2.56 3ibfB1 GLN 303 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 3ibfB1 GLN 303 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.27 3ibfB1 GLN 303 HG3 -0.05 0.01 -0.36 -0.04 2.39 1.95 3ibfB1 GLN 303 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.85 3ibfB1 GLN 303 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58