============================================================================= 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 -39.348 44.289 31.142 -99.200 -91.000 PHE 10 1.000 -42.466 39.179 29.998 -99.200 -91.000 TYR 12 0.840 -45.603 33.962 29.051 -99.200 -91.000 TYR 18 0.840 -54.691 26.274 23.548 -99.200 -91.000 TYR 19 0.840 -54.616 21.834 31.398 -99.200 -91.000 TRP 21 1.040 -49.529 18.514 27.278 -99.200 -91.000 TRP6 21 1.020 -50.619 16.618 28.169 -99.200 -91.000 TRP 29 1.040 -43.840 17.545 26.281 -99.200 -91.000 TRP6 29 1.020 -45.859 17.610 25.049 -99.200 -91.000 PHE 30 1.000 -40.136 27.153 26.673 -99.200 -91.000 HIS 41 0.900 -27.230 25.989 15.990 -99.200 -91.000 HIS 61 0.900 -38.132 14.781 19.652 -99.200 -91.000 PHE 62 1.000 -40.829 17.384 23.479 -99.200 -91.000 HIS 70 0.900 -60.432 15.911 27.997 -99.200 -91.000 PHE 71 1.000 -56.597 15.408 30.621 -99.200 -91.000 HIS 72 0.900 -53.167 8.512 23.294 -99.200 -91.000 TYR 89 0.840 -26.615 37.315 16.951 -99.200 -91.000 PHE 90 1.000 -28.257 34.660 25.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qlfB1 LYS 212 HA 0.01 -0.08 0.20 -0.75 4.32 3.69 2qlfB1 LYS 212 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 2qlfB1 LYS 212 HB3 0.01 -0.01 -0.17 -0.04 1.79 1.59 2qlfB1 LYS 212 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 2qlfB1 LYS 212 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2qlfB1 LYS 212 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2qlfB1 LYS 212 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2qlfB1 LYS 212 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2qlfB1 LYS 212 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 2qlfB1 ILE 213 H 0.02 0.13 0.09 -0.55 8.25 7.94 2qlfB1 ILE 213 HA 0.02 0.25 0.94 -0.75 4.18 4.63 2qlfB1 ILE 213 HB 0.02 -0.04 -0.02 -0.04 1.89 1.80 2qlfB1 ILE 213 HG12 0.01 -0.05 -0.16 -0.04 1.49 1.25 2qlfB1 ILE 213 HG13 0.00 -0.02 -0.06 -0.04 1.21 1.09 2qlfB1 ILE 213 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 2qlfB1 ILE 213 HD13 0.01 0.08 -0.17 -0.04 0.88 0.75 2qlfB1 PRO 214 HA 0.03 0.06 0.51 -0.51 4.44 4.53 2qlfB1 PRO 214 HB2 0.06 -0.07 0.11 -0.04 2.28 2.33 2qlfB1 PRO 214 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 2qlfB1 PRO 214 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2qlfB1 PRO 214 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 2qlfB1 PRO 214 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 2qlfB1 PRO 214 HD3 0.02 0.25 0.22 -0.04 3.65 4.11 2qlfB1 VAL 215 H 0.04 0.15 0.22 -0.55 8.24 8.10 2qlfB1 VAL 215 HA 0.07 0.12 0.33 -0.75 4.13 3.89 2qlfB1 VAL 215 HB 0.07 0.02 0.11 -0.04 2.12 2.29 2qlfB1 VAL 215 HG13 0.04 0.01 0.11 -0.04 0.97 1.08 2qlfB1 VAL 215 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 2qlfB1 GLU 216 H 0.08 -0.05 -0.51 -0.55 8.60 7.57 2qlfB1 GLU 216 HA 0.19 0.22 0.74 -0.75 4.29 4.69 2qlfB1 GLU 216 HB2 0.05 -0.03 -0.01 -0.04 2.09 2.06 2qlfB1 GLU 216 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 2qlfB1 GLU 216 HG2 0.03 -0.10 -0.15 -0.04 2.34 2.07 2qlfB1 GLU 216 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2qlfB1 ALA 217 H 0.13 0.53 -0.26 -0.55 8.40 8.26 2qlfB1 ALA 217 HA 0.13 0.09 0.53 -0.75 4.34 4.34 2qlfB1 ALA 217 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 2qlfB1 ASP 218 H 0.05 0.48 0.29 -0.55 8.40 8.67 2qlfB1 ASP 218 HA -0.01 -0.15 0.29 -0.75 4.63 4.01 2qlfB1 ASP 218 HB2 -0.13 0.18 -0.05 -0.04 2.71 2.67 2qlfB1 ASP 218 HB3 -0.09 -0.07 0.16 -0.04 2.70 2.65 2qlfB1 PHE 219 H 0.22 0.17 -0.33 -0.55 8.34 7.85 2qlfB1 PHE 219 HA -0.13 0.19 0.84 -0.75 4.62 4.77 2qlfB1 PHE 219 HB2 0.05 0.07 -0.00 -0.04 3.15 3.23 2qlfB1 PHE 219 HB3 -0.22 -0.05 -0.10 -0.04 3.06 2.65 2qlfB1 PHE 219 HD2 -0.13 0.10 -0.19 -0.04 7.28 7.02 2qlfB1 PHE 219 HE2 0.02 0.06 0.01 -0.04 7.38 7.43 2qlfB1 PHE 219 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2qlfB1 LEU 220 H -0.20 0.29 0.13 -0.55 8.37 8.05 2qlfB1 LEU 220 HA 0.02 0.26 0.92 -0.75 4.35 4.80 2qlfB1 LEU 220 HB2 -0.03 -0.04 -0.13 -0.04 1.64 1.40 2qlfB1 LEU 220 HB3 -0.06 0.02 0.05 -0.04 1.64 1.60 2qlfB1 LEU 220 HG 0.04 0.05 -0.12 -0.04 1.64 1.57 2qlfB1 LEU 220 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2qlfB1 LEU 220 HD23 0.03 0.01 -0.56 -0.04 0.89 0.32 2qlfB1 PHE 221 H 0.19 0.68 0.26 -0.55 8.34 8.92 2qlfB1 PHE 221 HA -0.08 0.17 0.95 -0.75 4.62 4.91 2qlfB1 PHE 221 HB2 0.10 -0.01 0.20 -0.04 3.15 3.39 2qlfB1 PHE 221 HB3 -0.39 0.01 0.00 -0.04 3.06 2.64 2qlfB1 PHE 221 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.16 2qlfB1 PHE 221 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.24 2qlfB1 PHE 221 HZ -0.20 0.03 -0.05 -0.04 7.32 7.06 2qlfB1 ALA 222 H -0.00 0.24 0.04 -0.55 8.40 8.13 2qlfB1 ALA 222 HA 0.12 0.17 0.98 -0.75 4.34 4.85 2qlfB1 ALA 222 HB3 0.21 0.00 0.05 -0.04 1.41 1.63 2qlfB1 TYR 223 H 0.20 0.71 0.20 -0.55 8.29 8.85 2qlfB1 TYR 223 HA -0.10 0.08 0.70 -0.75 4.56 4.49 2qlfB1 TYR 223 HB2 -0.08 0.13 0.15 -0.04 3.06 3.21 2qlfB1 TYR 223 HB3 -0.11 -0.07 0.13 -0.04 2.98 2.89 2qlfB1 TYR 223 HD2 -0.00 0.05 -0.01 -0.04 7.15 7.14 2qlfB1 TYR 223 HE2 -0.07 -0.00 -0.03 -0.04 6.85 6.71 2qlfB1 SER 224 H -0.15 0.14 0.18 -0.55 8.46 8.08 2qlfB1 SER 224 HA -1.44 0.10 0.54 -0.75 4.49 2.94 2qlfB1 SER 224 HB2 -0.05 -0.06 0.08 -0.04 3.95 3.88 2qlfB1 SER 224 HB3 -0.09 -0.01 0.09 -0.04 3.93 3.87 2qlfB1 THR 225 H -0.06 0.12 -0.08 -0.55 8.28 7.71 2qlfB1 THR 225 HA -0.05 0.30 0.58 -0.75 4.39 4.47 2qlfB1 THR 225 HB 0.00 -0.05 -0.23 -0.04 4.32 4.00 2qlfB1 THR 225 HG23 -0.01 -0.02 -0.32 -0.04 1.22 0.82 2qlfB1 VAL 226 H -0.08 0.16 0.12 -0.55 8.24 7.89 2qlfB1 VAL 226 HA -0.09 0.08 0.50 -0.75 4.13 3.88 2qlfB1 VAL 226 HB -0.04 0.04 0.08 -0.04 2.12 2.16 2qlfB1 VAL 226 HG13 -0.08 0.06 -0.00 -0.04 0.97 0.91 2qlfB1 VAL 226 HG23 -0.26 -0.02 0.02 -0.04 0.95 0.64 2qlfB1 PRO 227 HA -0.12 0.00 0.44 -0.51 4.44 4.25 2qlfB1 PRO 227 HB2 -0.05 0.03 0.08 -0.04 2.28 2.29 2qlfB1 PRO 227 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 2qlfB1 PRO 227 HG2 -0.11 0.04 0.08 -0.04 2.03 2.00 2qlfB1 PRO 227 HG3 -0.24 0.04 0.09 -0.04 2.03 1.88 2qlfB1 PRO 227 HD2 -0.04 0.11 0.18 -0.04 3.68 3.89 2qlfB1 PRO 227 HD3 -0.11 0.12 0.23 -0.04 3.65 3.85 2qlfB1 GLY 228 H -0.08 0.14 0.14 -0.55 8.43 8.08 2qlfB1 GLY 228 HA2 -0.14 -0.03 0.37 -0.51 4.01 3.71 2qlfB1 GLY 228 HA3 -0.13 0.14 0.64 -0.51 4.01 4.15 2qlfB1 TYR 229 H 0.17 0.36 -0.46 -0.55 8.29 7.80 2qlfB1 TYR 229 HA -0.12 0.12 0.71 -0.75 4.56 4.51 2qlfB1 TYR 229 HB2 -0.03 0.10 0.03 -0.04 3.06 3.13 2qlfB1 TYR 229 HB3 0.03 0.04 0.14 -0.04 2.98 3.14 2qlfB1 TYR 229 HD2 0.01 0.07 -0.09 -0.04 7.15 7.10 2qlfB1 TYR 229 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2qlfB1 TYR 230 H 0.21 0.09 0.15 -0.55 8.29 8.19 2qlfB1 TYR 230 HA -0.12 0.12 0.55 -0.75 4.56 4.36 2qlfB1 TYR 230 HB2 -0.10 0.01 0.08 -0.04 3.06 3.01 2qlfB1 TYR 230 HB3 -0.50 -0.02 -0.05 -0.04 2.98 2.37 2qlfB1 TYR 230 HD2 -0.13 -0.00 0.03 -0.04 7.15 7.02 2qlfB1 TYR 230 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 2qlfB1 SER 231 H -0.10 0.24 0.10 -0.55 8.46 8.16 2qlfB1 SER 231 HA -0.05 0.16 0.74 -0.75 4.49 4.58 2qlfB1 SER 231 HB2 -0.03 0.05 -0.17 -0.04 3.95 3.76 2qlfB1 SER 231 HB3 -0.08 -0.01 0.06 -0.04 3.93 3.86 2qlfB1 TRP 232 H -0.21 0.17 0.05 -0.55 7.97 7.44 2qlfB1 TRP 232 HA -0.45 0.18 0.67 -0.75 4.62 4.25 2qlfB1 TRP 232 HB2 -2.75 0.01 0.03 -0.04 3.23 0.48 2qlfB1 TRP 232 HB3 -1.46 -0.01 -0.01 -0.04 3.23 1.71 2qlfB1 TRP 232 HD1 -0.41 0.05 -0.15 -0.04 7.22 6.66 2qlfB1 TRP 232 HE1 0.01 0.08 -0.11 -0.04 10.20 10.14 2qlfB1 TRP 232 HE3 -0.16 -0.04 0.02 -0.04 7.59 7.37 2qlfB1 TRP 232 HZ2 0.07 0.04 -0.03 -0.04 7.44 7.48 2qlfB1 TRP 232 HZ3 0.02 0.04 0.04 -0.04 7.13 7.19 2qlfB1 TRP 232 HH2 0.25 0.05 0.04 -0.04 7.19 7.49 2qlfB1 ARG 233 H -0.10 0.28 0.09 -0.55 8.46 8.17 2qlfB1 ARG 233 HA -0.05 -0.09 0.64 -0.75 4.34 4.08 2qlfB1 ARG 233 HB2 -0.06 0.04 -0.11 -0.04 1.90 1.74 2qlfB1 ARG 233 HB3 -0.09 0.05 -0.01 -0.04 1.80 1.71 2qlfB1 ARG 233 HG2 0.02 0.02 -0.48 -0.04 1.67 1.19 2qlfB1 ARG 233 HG3 0.04 -0.10 -0.24 -0.04 1.67 1.32 2qlfB1 ARG 233 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 2qlfB1 ARG 233 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 2qlfB1 SER 234 H 0.25 0.38 -0.11 -0.55 8.46 8.43 2qlfB1 SER 234 HA 0.22 0.18 0.62 -0.75 4.49 4.76 2qlfB1 SER 234 HB2 0.36 0.08 0.09 -0.04 3.95 4.44 2qlfB1 SER 234 HB3 0.36 0.28 0.14 -0.04 3.93 4.67 2qlfB1 PRO 235 HA 0.05 0.08 0.34 -0.51 4.44 4.40 2qlfB1 PRO 235 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 2qlfB1 PRO 235 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 2qlfB1 PRO 235 HG2 0.05 0.04 0.12 -0.04 2.03 2.19 2qlfB1 PRO 235 HG3 0.04 0.08 0.12 -0.04 2.03 2.22 2qlfB1 PRO 235 HD2 0.11 0.07 0.23 -0.04 3.68 4.05 2qlfB1 PRO 235 HD3 0.12 0.27 0.41 -0.04 3.65 4.42 2qlfB1 GLY 236 H 0.10 -0.04 -0.44 -0.55 8.43 7.50 2qlfB1 GLY 236 HA2 0.05 0.24 0.87 -0.51 4.01 4.66 2qlfB1 GLY 236 HA3 0.07 0.01 0.25 -0.51 4.01 3.83 2qlfB1 ARG 237 H 0.13 -0.03 -0.01 -0.55 8.46 8.00 2qlfB1 ARG 237 HA 0.09 0.23 0.90 -0.75 4.34 4.80 2qlfB1 ARG 237 HB2 0.18 -0.07 0.08 -0.04 1.90 2.05 2qlfB1 ARG 237 HB3 0.17 0.04 0.10 -0.04 1.80 2.07 2qlfB1 ARG 237 HG2 0.08 0.05 0.01 -0.04 1.67 1.78 2qlfB1 ARG 237 HG3 0.09 -0.07 -0.18 -0.04 1.67 1.46 2qlfB1 ARG 237 HD2 0.12 0.03 0.01 -0.04 3.22 3.33 2qlfB1 ARG 237 HD3 0.06 0.01 -0.01 -0.04 3.22 3.25 2qlfB1 GLY 238 H 0.12 0.38 -0.03 -0.55 8.43 8.35 2qlfB1 GLY 238 HA2 0.08 0.01 0.27 -0.51 4.01 3.87 2qlfB1 GLY 238 HA3 0.09 0.15 0.59 -0.51 4.01 4.34 2qlfB1 SER 239 H 0.08 0.11 0.12 -0.55 8.46 8.23 2qlfB1 SER 239 HA 0.06 -0.08 0.59 -0.75 4.49 4.31 2qlfB1 SER 239 HB2 0.05 0.08 0.18 -0.04 3.95 4.21 2qlfB1 SER 239 HB3 0.03 0.07 0.16 -0.04 3.93 4.14 2qlfB1 TRP 240 H -0.01 0.33 0.14 -0.55 7.97 7.88 2qlfB1 TRP 240 HA -0.61 0.15 0.41 -0.75 4.62 3.82 2qlfB1 TRP 240 HB2 -0.27 -0.03 0.11 -0.04 3.23 3.00 2qlfB1 TRP 240 HB3 -1.39 0.13 0.01 -0.04 3.23 1.93 2qlfB1 TRP 240 HD1 -0.04 0.01 -0.08 -0.04 7.22 7.07 2qlfB1 TRP 240 HE1 0.17 -0.01 -0.11 -0.04 10.20 10.21 2qlfB1 TRP 240 HE3 -0.06 0.11 -0.05 -0.04 7.59 7.55 2qlfB1 TRP 240 HZ2 -0.27 -0.03 -0.24 -0.04 7.44 6.86 2qlfB1 TRP 240 HZ3 -0.11 0.03 -0.28 -0.04 7.13 6.72 2qlfB1 TRP 240 HH2 -0.77 -0.01 -0.11 -0.04 7.19 6.26 2qlfB1 PHE 241 H 0.25 0.12 -0.02 -0.55 8.34 8.14 2qlfB1 PHE 241 HA 0.06 0.14 0.38 -0.75 4.62 4.45 2qlfB1 PHE 241 HB2 0.06 0.11 0.15 -0.04 3.15 3.44 2qlfB1 PHE 241 HB3 0.04 -0.09 0.10 -0.04 3.06 3.07 2qlfB1 PHE 241 HD2 0.06 -0.00 -0.04 -0.04 7.28 7.26 2qlfB1 PHE 241 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 2qlfB1 PHE 241 HZ 0.05 -0.02 -0.18 -0.04 7.32 7.13 2qlfB1 VAL 242 H 0.11 0.06 -0.23 -0.55 8.24 7.63 2qlfB1 VAL 242 HA -0.26 0.04 0.35 -0.75 4.13 3.50 2qlfB1 VAL 242 HB 0.04 0.06 0.02 -0.04 2.12 2.20 2qlfB1 VAL 242 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.86 2qlfB1 VAL 242 HG23 0.06 -0.01 0.02 -0.04 0.95 0.97 2qlfB1 GLN 243 H 0.09 0.45 -0.29 -0.55 8.47 8.17 2qlfB1 GLN 243 HA 0.08 0.03 0.40 -0.75 4.36 4.11 2qlfB1 GLN 243 HB2 0.30 0.09 0.17 -0.04 2.15 2.67 2qlfB1 GLN 243 HB3 0.27 -0.04 -0.00 -0.04 2.02 2.21 2qlfB1 GLN 243 HG2 0.16 0.03 0.05 -0.04 2.40 2.60 2qlfB1 GLN 243 HG3 0.19 0.22 -0.13 -0.04 2.39 2.64 2qlfB1 GLN 243 HE21 0.48 -0.20 -0.11 -0.04 6.97 7.10 2qlfB1 GLN 243 HE22 0.36 0.40 -0.43 -0.04 7.69 7.97 2qlfB1 ALA 244 H 0.11 0.60 -0.13 -0.55 8.40 8.43 2qlfB1 ALA 244 HA 0.09 0.02 0.41 -0.75 4.34 4.10 2qlfB1 ALA 244 HB3 0.18 0.03 0.06 -0.04 1.41 1.63 2qlfB1 LEU 245 H -0.19 0.76 0.03 -0.55 8.37 8.42 2qlfB1 LEU 245 HA -0.10 -0.02 0.38 -0.75 4.35 3.86 2qlfB1 LEU 245 HB2 -0.66 0.01 0.05 -0.04 1.64 1.00 2qlfB1 LEU 245 HB3 -0.36 0.04 0.12 -0.04 1.64 1.40 2qlfB1 LEU 245 HG -0.14 0.01 -0.22 -0.04 1.64 1.25 2qlfB1 LEU 245 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 2qlfB1 LEU 245 HD23 -0.26 -0.00 -0.05 -0.04 0.89 0.53 2qlfB1 CYS 246 H -0.07 0.62 -0.27 -0.55 8.50 8.23 2qlfB1 CYS 246 HA -0.04 -0.02 0.49 -0.75 4.58 4.25 2qlfB1 CYS 246 HB2 -0.01 0.22 0.20 -0.04 2.97 3.34 2qlfB1 CYS 246 HB3 -0.02 -0.04 -0.00 -0.04 2.97 2.86 2qlfB1 SER 247 H 0.00 0.61 0.02 -0.55 8.46 8.54 2qlfB1 SER 247 HA -0.01 0.01 0.38 -0.75 4.49 4.12 2qlfB1 SER 247 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.89 2qlfB1 SER 247 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2qlfB1 ILE 248 H 0.01 0.48 -0.38 -0.55 8.25 7.81 2qlfB1 ILE 248 HA 0.07 0.09 0.56 -0.75 4.18 4.15 2qlfB1 ILE 248 HB 0.03 0.07 0.09 -0.04 1.89 2.04 2qlfB1 ILE 248 HG12 0.03 0.29 0.01 -0.04 1.49 1.77 2qlfB1 ILE 248 HG13 0.05 -0.06 -0.22 -0.04 1.21 0.93 2qlfB1 ILE 248 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 2qlfB1 ILE 248 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 2qlfB1 LEU 249 H 0.01 0.72 0.09 -0.55 8.37 8.64 2qlfB1 LEU 249 HA 0.06 -0.07 0.48 -0.75 4.35 4.06 2qlfB1 LEU 249 HB2 -0.03 0.18 0.25 -0.04 1.64 2.00 2qlfB1 LEU 249 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 2qlfB1 LEU 249 HG 0.01 0.05 0.09 -0.04 1.64 1.75 2qlfB1 LEU 249 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2qlfB1 LEU 249 HD23 0.06 -0.03 0.08 -0.04 0.89 0.96 2qlfB1 GLU 250 H -0.01 0.68 -0.23 -0.55 8.60 8.50 2qlfB1 GLU 250 HA -0.02 0.01 0.42 -0.75 4.29 3.94 2qlfB1 GLU 250 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 2qlfB1 GLU 250 HB3 -0.02 0.13 0.07 -0.04 1.99 2.13 2qlfB1 GLU 250 HG2 -0.03 0.01 -0.10 -0.04 2.34 2.19 2qlfB1 GLU 250 HG3 -0.02 -0.05 0.10 -0.04 2.34 2.33 2qlfB1 GLU 251 H -0.00 0.29 -0.51 -0.55 8.60 7.84 2qlfB1 GLU 251 HA -0.11 0.22 1.07 -0.75 4.29 4.72 2qlfB1 GLU 251 HB2 -0.06 0.02 0.01 -0.04 2.09 2.01 2qlfB1 GLU 251 HB3 -0.03 0.06 0.12 -0.04 1.99 2.11 2qlfB1 GLU 251 HG2 -0.73 -0.04 -0.11 -0.04 2.34 1.42 2qlfB1 GLU 251 HG3 -0.22 -0.02 0.12 -0.04 2.34 2.18 2qlfB1 HIS 252 H 0.06 0.49 0.19 -0.55 8.41 8.61 2qlfB1 HIS 252 HA 0.04 0.18 0.88 -0.75 4.63 4.98 2qlfB1 HIS 252 HB2 0.04 0.10 0.00 -0.04 3.26 3.36 2qlfB1 HIS 252 HB3 0.05 -0.14 0.07 -0.04 3.20 3.15 2qlfB1 HIS 252 HD2 0.01 0.02 -0.11 -0.04 6.97 6.85 2qlfB1 HIS 252 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2qlfB1 GLY 253 H 0.07 0.52 0.22 -0.55 8.43 8.69 2qlfB1 GLY 253 HA2 0.17 -0.04 0.42 -0.51 4.01 4.06 2qlfB1 GLY 253 HA3 0.08 0.17 0.45 -0.51 4.01 4.20 2qlfB1 LYS 254 H 0.09 0.08 -0.48 -0.55 8.42 7.56 2qlfB1 LYS 254 HA 0.18 0.24 0.93 -0.75 4.32 4.91 2qlfB1 LYS 254 HB2 0.05 0.00 -0.02 -0.04 1.87 1.87 2qlfB1 LYS 254 HB3 0.06 -0.02 0.11 -0.04 1.79 1.90 2qlfB1 LYS 254 HG2 0.10 0.24 0.01 -0.04 1.46 1.76 2qlfB1 LYS 254 HG3 0.05 -0.08 -0.16 -0.04 1.46 1.24 2qlfB1 LYS 254 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2qlfB1 LYS 254 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2qlfB1 LYS 254 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 2qlfB1 LYS 254 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2qlfB1 ASP 255 H 0.17 0.49 -0.09 -0.55 8.40 8.42 2qlfB1 ASP 255 HA 0.10 0.21 0.91 -0.75 4.63 5.10 2qlfB1 ASP 255 HB2 0.10 -0.03 0.13 -0.04 2.71 2.86 2qlfB1 ASP 255 HB3 0.08 0.01 -0.12 -0.04 2.70 2.63 2qlfB1 LEU 256 H 0.20 0.41 0.10 -0.55 8.37 8.53 2qlfB1 LEU 256 HA 0.22 0.18 1.01 -0.75 4.35 5.00 2qlfB1 LEU 256 HB2 0.08 0.03 -0.01 -0.04 1.64 1.70 2qlfB1 LEU 256 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.52 2qlfB1 LEU 256 HG 0.09 -0.02 -0.20 -0.04 1.64 1.47 2qlfB1 LEU 256 HD13 -0.30 -0.00 -0.11 -0.04 0.93 0.47 2qlfB1 LEU 256 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.84 2qlfB1 GLU 257 H -0.05 0.11 0.14 -0.55 8.60 8.26 2qlfB1 GLU 257 HA -0.97 0.35 0.54 -0.75 4.29 3.45 2qlfB1 GLU 257 HB2 -0.65 0.10 0.11 -0.04 2.09 1.61 2qlfB1 GLU 257 HB3 -0.25 -0.11 0.12 -0.04 1.99 1.71 2qlfB1 GLU 257 HG2 -0.70 0.06 0.09 -0.04 2.34 1.75 2qlfB1 GLU 257 HG3 -0.34 0.07 0.06 -0.04 2.34 2.09 2qlfB1 ILE 258 H -0.37 0.69 0.40 -0.55 8.25 8.42 2qlfB1 ILE 258 HA -0.06 0.10 0.37 -0.75 4.18 3.84 2qlfB1 ILE 258 HB -0.28 0.10 0.16 -0.04 1.89 1.83 2qlfB1 ILE 258 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 2qlfB1 ILE 258 HG13 -0.00 -0.05 -0.18 -0.04 1.21 0.93 2qlfB1 ILE 258 HG23 -0.14 -0.02 0.05 -0.04 0.93 0.78 2qlfB1 ILE 258 HD13 0.13 0.01 0.05 -0.04 0.88 1.03 2qlfB1 MET 259 H -0.12 0.08 -0.22 -0.55 8.47 7.67 2qlfB1 MET 259 HA -0.01 0.08 0.40 -0.75 4.52 4.24 2qlfB1 MET 259 HB2 -0.06 -0.02 0.02 -0.04 2.15 2.05 2qlfB1 MET 259 HB3 -0.02 0.07 -0.03 -0.04 2.03 2.01 2qlfB1 MET 259 HG2 -0.05 -0.05 0.01 -0.04 2.63 2.50 2qlfB1 MET 259 HG3 -0.02 0.08 -0.02 -0.04 2.56 2.56 2qlfB1 MET 259 HE3 0.03 0.01 -0.02 -0.04 2.10 2.07 2qlfB1 GLN 260 H -0.07 0.28 -0.21 -0.55 8.47 7.93 2qlfB1 GLN 260 HA -0.02 0.08 0.45 -0.75 4.36 4.12 2qlfB1 GLN 260 HB2 -0.04 0.13 0.11 -0.04 2.15 2.31 2qlfB1 GLN 260 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.96 2qlfB1 GLN 260 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 2qlfB1 GLN 260 HG3 -0.04 -0.09 0.05 -0.04 2.39 2.27 2qlfB1 GLN 260 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 2qlfB1 GLN 260 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2qlfB1 ILE 261 H -0.01 0.48 -0.20 -0.55 8.25 7.97 2qlfB1 ILE 261 HA 0.03 0.04 0.29 -0.75 4.18 3.79 2qlfB1 ILE 261 HB 0.05 0.13 0.13 -0.04 1.89 2.17 2qlfB1 ILE 261 HG12 0.10 -0.04 -0.17 -0.04 1.49 1.33 2qlfB1 ILE 261 HG13 0.03 0.04 -0.27 -0.04 1.21 0.98 2qlfB1 ILE 261 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 2qlfB1 ILE 261 HD13 0.16 0.01 -0.04 -0.04 0.88 0.97 2qlfB1 LEU 262 H 0.04 0.68 -0.05 -0.55 8.37 8.49 2qlfB1 LEU 262 HA 0.10 0.02 0.37 -0.75 4.35 4.09 2qlfB1 LEU 262 HB2 0.06 0.04 0.04 -0.04 1.64 1.75 2qlfB1 LEU 262 HB3 0.12 -0.03 0.00 -0.04 1.64 1.69 2qlfB1 LEU 262 HG 0.07 0.15 0.05 -0.04 1.64 1.87 2qlfB1 LEU 262 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 2qlfB1 LEU 262 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 2qlfB1 THR 263 H 0.03 0.42 -0.46 -0.55 8.28 7.73 2qlfB1 THR 263 HA 0.05 0.05 0.60 -0.75 4.39 4.34 2qlfB1 THR 263 HB 0.01 0.08 0.17 -0.04 4.32 4.55 2qlfB1 THR 263 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2qlfB1 ARG 264 H 0.03 0.62 -0.07 -0.55 8.46 8.49 2qlfB1 ARG 264 HA 0.03 0.03 0.51 -0.75 4.34 4.15 2qlfB1 ARG 264 HB2 0.02 0.15 0.14 -0.04 1.90 2.18 2qlfB1 ARG 264 HB3 0.02 -0.05 0.03 -0.04 1.80 1.77 2qlfB1 ARG 264 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.58 2qlfB1 ARG 264 HG3 -0.02 0.19 0.03 -0.04 1.67 1.83 2qlfB1 ARG 264 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.04 2qlfB1 ARG 264 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.11 2qlfB1 VAL 265 H 0.07 0.33 -0.32 -0.55 8.24 7.77 2qlfB1 VAL 265 HA 0.09 0.06 0.39 -0.75 4.13 3.92 2qlfB1 VAL 265 HB 0.16 0.12 0.05 -0.04 2.12 2.40 2qlfB1 VAL 265 HG13 0.10 -0.03 -0.15 -0.04 0.97 0.84 2qlfB1 VAL 265 HG23 0.04 0.14 -0.07 -0.04 0.95 1.02 2qlfB1 ASN 266 H 0.11 0.36 -0.30 -0.55 8.53 8.16 2qlfB1 ASN 266 HA 0.14 0.03 0.42 -0.75 4.76 4.60 2qlfB1 ASN 266 HB2 0.07 0.15 0.23 -0.04 2.88 3.29 2qlfB1 ASN 266 HB3 0.07 -0.01 -0.03 -0.04 2.79 2.78 2qlfB1 ASN 266 HD21 0.06 -0.12 -0.11 -0.04 7.03 6.83 2qlfB1 ASN 266 HD22 0.05 -0.01 0.00 -0.04 7.74 7.74 2qlfB1 ASP 267 H 0.07 0.43 -0.21 -0.55 8.40 8.14 2qlfB1 ASP 267 HA 0.06 0.05 0.44 -0.75 4.63 4.43 2qlfB1 ASP 267 HB2 0.04 0.04 0.13 -0.04 2.71 2.87 2qlfB1 ASP 267 HB3 0.04 0.11 0.11 -0.04 2.70 2.92 2qlfB1 ARG 268 H 0.09 0.40 -0.29 -0.55 8.46 8.11 2qlfB1 ARG 268 HA 0.09 0.00 0.51 -0.75 4.34 4.19 2qlfB1 ARG 268 HB2 0.06 0.09 0.13 -0.04 1.90 2.14 2qlfB1 ARG 268 HB3 0.13 0.06 0.12 -0.04 1.80 2.06 2qlfB1 ARG 268 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2qlfB1 ARG 268 HG3 0.16 0.01 -0.07 -0.04 1.67 1.73 2qlfB1 ARG 268 HD2 -0.03 -0.07 0.15 -0.04 3.22 3.23 2qlfB1 ARG 268 HD3 -0.03 0.00 0.05 -0.04 3.22 3.20 2qlfB1 VAL 269 H 0.19 0.49 -0.20 -0.55 8.24 8.17 2qlfB1 VAL 269 HA 0.39 0.03 0.47 -0.75 4.13 4.26 2qlfB1 VAL 269 HB 0.21 0.13 0.13 -0.04 2.12 2.54 2qlfB1 VAL 269 HG13 0.27 0.05 -0.15 -0.04 0.97 1.10 2qlfB1 VAL 269 HG23 0.25 -0.02 -0.10 -0.04 0.95 1.04 2qlfB1 ALA 270 H 0.14 0.18 -0.31 -0.55 8.40 7.86 2qlfB1 ALA 270 HA 0.11 0.21 0.78 -0.75 4.34 4.68 2qlfB1 ALA 270 HB3 0.06 -0.03 0.14 -0.04 1.41 1.55 2qlfB1 ARG 271 H 0.09 0.32 -0.04 -0.55 8.46 8.28 2qlfB1 ARG 271 HA -0.01 0.24 1.08 -0.75 4.34 4.89 2qlfB1 ARG 271 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 2qlfB1 ARG 271 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.75 2qlfB1 ARG 271 HG2 0.02 -0.04 -0.21 -0.04 1.67 1.40 2qlfB1 ARG 271 HG3 0.03 0.12 0.09 -0.04 1.67 1.87 2qlfB1 ARG 271 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2qlfB1 ARG 271 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2qlfB1 HIS 272 H 0.10 0.32 0.06 -0.55 8.41 8.35 2qlfB1 HIS 272 HA -0.24 0.13 0.72 -0.75 4.63 4.48 2qlfB1 HIS 272 HB2 -0.14 -0.07 0.11 -0.04 3.26 3.11 2qlfB1 HIS 272 HB3 -0.23 0.16 0.25 -0.04 3.20 3.34 2qlfB1 HIS 272 HD2 -0.15 -0.01 0.02 -0.04 6.97 6.78 2qlfB1 HIS 272 HE1 -0.35 -0.04 0.03 -0.04 7.75 7.35 2qlfB1 PHE 273 H -0.20 0.41 -0.54 -0.55 8.34 7.46 2qlfB1 PHE 273 HA -0.64 0.02 0.51 -0.75 4.62 3.75 2qlfB1 PHE 273 HB2 -0.56 0.21 -0.14 -0.04 3.15 2.62 2qlfB1 PHE 273 HB3 -2.32 -0.12 -0.07 -0.04 3.06 0.50 2qlfB1 PHE 273 HD2 -0.76 0.01 -0.03 -0.04 7.28 6.46 2qlfB1 PHE 273 HE2 -0.01 -0.06 -0.05 -0.04 7.38 7.22 2qlfB1 PHE 273 HZ 0.07 -0.06 0.02 -0.04 7.32 7.30 2qlfB1 GLU 274 H -0.58 0.17 0.05 -0.55 8.60 7.69 2qlfB1 GLU 274 HA -0.26 0.26 0.55 -0.75 4.29 4.09 2qlfB1 GLU 274 HB2 -0.21 0.13 -0.17 -0.04 2.09 1.80 2qlfB1 GLU 274 HB3 -0.20 -0.08 0.01 -0.04 1.99 1.69 2qlfB1 GLU 274 HG2 -0.18 -0.02 -0.06 -0.04 2.34 2.03 2qlfB1 GLU 274 HG3 -0.15 0.16 -0.07 -0.04 2.34 2.24 2qlfB1 SER 275 H -0.11 0.48 0.16 -0.55 8.46 8.45 2qlfB1 SER 275 HA 0.11 0.00 0.40 -0.75 4.49 4.25 2qlfB1 SER 275 HB2 -1.31 0.06 0.12 -0.04 3.95 2.78 2qlfB1 SER 275 HB3 -2.12 -0.01 0.08 -0.04 3.93 1.84 2qlfB1 GLN 276 H 0.08 0.23 0.27 -0.55 8.47 8.50 2qlfB1 GLN 276 HA 0.21 0.10 0.83 -0.75 4.36 4.75 2qlfB1 GLN 276 HB2 0.12 -0.05 0.10 -0.04 2.15 2.28 2qlfB1 GLN 276 HB3 0.11 -0.02 0.04 -0.04 2.02 2.11 2qlfB1 GLN 276 HG2 0.08 0.04 -0.01 -0.04 2.40 2.47 2qlfB1 GLN 276 HG3 0.05 0.13 -0.38 -0.04 2.39 2.15 2qlfB1 GLN 276 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2qlfB1 GLN 276 HE22 0.02 0.12 0.00 -0.04 7.69 7.79 2qlfB1 SER 277 H 0.18 0.32 0.11 -0.55 8.46 8.52 2qlfB1 SER 277 HA 0.11 0.05 0.48 -0.75 4.49 4.38 2qlfB1 SER 277 HB2 0.27 0.25 -0.15 -0.04 3.95 4.28 2qlfB1 SER 277 HB3 0.28 0.06 -0.27 -0.04 3.93 3.96 2qlfB1 ASP 278 H 0.04 0.18 0.11 -0.55 8.40 8.19 2qlfB1 ASP 278 HA -0.03 0.14 0.46 -0.75 4.63 4.45 2qlfB1 ASP 278 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 2qlfB1 ASP 278 HB3 0.01 0.03 0.14 -0.04 2.70 2.85 2qlfB1 ASP 279 H 0.11 -0.02 -0.83 -0.55 8.40 7.11 2qlfB1 ASP 279 HA 0.12 0.23 0.74 -0.75 4.63 4.96 2qlfB1 ASP 279 HB2 0.10 0.03 -0.01 -0.04 2.71 2.79 2qlfB1 ASP 279 HB3 0.32 -0.06 0.03 -0.04 2.70 2.95 2qlfB1 PRO 280 HA 0.15 0.12 0.42 -0.51 4.44 4.62 2qlfB1 PRO 280 HB2 0.11 0.06 0.02 -0.04 2.28 2.42 2qlfB1 PRO 280 HB3 0.07 0.05 0.10 -0.04 2.02 2.21 2qlfB1 PRO 280 HG2 0.13 -0.01 0.06 -0.04 2.03 2.17 2qlfB1 PRO 280 HG3 0.08 0.07 0.08 -0.04 2.03 2.21 2qlfB1 PRO 280 HD2 0.13 0.04 0.25 -0.04 3.68 4.06 2qlfB1 PRO 280 HD3 0.07 0.26 0.21 -0.04 3.65 4.15 2qlfB1 HIS 281 H 0.30 0.06 -0.30 -0.55 8.41 7.92 2qlfB1 HIS 281 HA 0.01 0.17 0.47 -0.75 4.63 4.53 2qlfB1 HIS 281 HB2 0.04 -0.00 0.05 -0.04 3.26 3.31 2qlfB1 HIS 281 HB3 0.14 -0.04 -0.01 -0.04 3.20 3.23 2qlfB1 HIS 281 HD2 -0.07 0.03 0.08 -0.04 6.97 6.96 2qlfB1 HIS 281 HE1 -0.17 -0.00 -0.01 -0.04 7.75 7.52 2qlfB1 PHE 282 H 0.40 0.26 -0.40 -0.55 8.34 8.05 2qlfB1 PHE 282 HA 0.12 0.23 0.81 -0.75 4.62 5.04 2qlfB1 PHE 282 HB2 0.20 -0.04 -0.03 -0.04 3.15 3.24 2qlfB1 PHE 282 HB3 0.52 -0.03 0.09 -0.04 3.06 3.60 2qlfB1 PHE 282 HD2 0.04 -0.06 -0.09 -0.04 7.28 7.13 2qlfB1 PHE 282 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 2qlfB1 PHE 282 HZ 0.11 0.01 -0.04 -0.04 7.32 7.35 2qlfB1 HIS 283 H 0.25 0.24 -0.33 -0.55 8.41 8.01 2qlfB1 HIS 283 HA 0.06 -0.03 0.54 -0.75 4.63 4.44 2qlfB1 HIS 283 HB2 0.09 0.14 0.02 -0.04 3.26 3.47 2qlfB1 HIS 283 HB3 0.06 0.09 0.10 -0.04 3.20 3.41 2qlfB1 HIS 283 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.89 2qlfB1 HIS 283 HE1 0.00 -0.01 0.05 -0.04 7.75 7.74 2qlfB1 GLU 284 H -0.27 0.31 0.07 -0.55 8.60 8.15 2qlfB1 GLU 284 HA -0.27 0.13 0.33 -0.75 4.29 3.72 2qlfB1 GLU 284 HB2 -0.29 0.14 -0.13 -0.04 2.09 1.77 2qlfB1 GLU 284 HB3 -0.22 -0.01 0.18 -0.04 1.99 1.91 2qlfB1 GLU 284 HG2 -0.41 0.04 0.03 -0.04 2.34 1.96 2qlfB1 GLU 284 HG3 -1.76 -0.09 -0.07 -0.04 2.34 0.38 2qlfB1 LYS 285 H -0.25 0.00 -0.18 -0.55 8.42 7.44 2qlfB1 LYS 285 HA -0.01 0.18 0.66 -0.75 4.32 4.40 2qlfB1 LYS 285 HB2 -0.33 -0.11 -0.02 -0.04 1.87 1.38 2qlfB1 LYS 285 HB3 0.23 0.03 0.07 -0.04 1.79 2.07 2qlfB1 LYS 285 HG2 0.06 0.01 -0.54 -0.04 1.46 0.94 2qlfB1 LYS 285 HG3 0.32 -0.03 -0.07 -0.04 1.46 1.63 2qlfB1 LYS 285 HD2 0.07 -0.06 -0.02 -0.04 1.69 1.63 2qlfB1 LYS 285 HD3 0.01 0.08 -0.24 -0.04 1.68 1.49 2qlfB1 LYS 285 HE2 0.00 0.15 -0.34 -0.04 2.99 2.77 2qlfB1 LYS 285 HE3 -0.13 0.16 -0.05 -0.04 2.99 2.93 2qlfB1 LYS 286 H 0.11 0.13 0.18 -0.55 8.42 8.29 2qlfB1 LYS 286 HA 0.15 0.24 0.93 -0.75 4.32 4.90 2qlfB1 LYS 286 HB2 0.07 -0.06 0.06 -0.04 1.87 1.90 2qlfB1 LYS 286 HB3 0.07 0.06 0.15 -0.04 1.79 2.03 2qlfB1 LYS 286 HG2 -0.00 -0.03 -0.20 -0.04 1.46 1.19 2qlfB1 LYS 286 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2qlfB1 LYS 286 HD2 -0.04 0.07 0.01 -0.04 1.69 1.69 2qlfB1 LYS 286 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.53 2qlfB1 LYS 286 HE2 -0.01 -0.09 0.13 -0.04 2.99 2.99 2qlfB1 LYS 286 HE3 0.03 -0.12 0.19 -0.04 2.99 3.05 2qlfB1 GLN 287 H 0.24 0.41 0.19 -0.55 8.47 8.77 2qlfB1 GLN 287 HA 0.16 0.06 0.63 -0.75 4.36 4.46 2qlfB1 GLN 287 HB2 0.42 -0.01 -0.20 -0.04 2.15 2.32 2qlfB1 GLN 287 HB3 0.63 0.04 -0.02 -0.04 2.02 2.63 2qlfB1 GLN 287 HG2 0.16 0.10 -0.24 -0.04 2.40 2.38 2qlfB1 GLN 287 HG3 0.15 0.05 0.11 -0.04 2.39 2.65 2qlfB1 GLN 287 HE21 0.10 -0.27 0.04 -0.04 6.97 6.81 2qlfB1 GLN 287 HE22 0.13 0.25 0.01 -0.04 7.69 8.04 2qlfB1 ILE 288 H 0.02 0.16 0.15 -0.55 8.25 8.03 2qlfB1 ILE 288 HA 0.08 0.25 0.89 -0.75 4.18 4.65 2qlfB1 ILE 288 HB 0.01 -0.00 -0.07 -0.04 1.89 1.79 2qlfB1 ILE 288 HG12 -0.00 -0.08 -0.01 -0.04 1.49 1.35 2qlfB1 ILE 288 HG13 0.02 0.28 -0.15 -0.04 1.21 1.32 2qlfB1 ILE 288 HG23 -0.09 -0.02 0.08 -0.04 0.93 0.86 2qlfB1 ILE 288 HD13 0.05 0.00 0.04 -0.04 0.88 0.92 2qlfB1 PRO 289 HA -0.11 0.07 -0.20 -0.51 4.44 3.69 2qlfB1 PRO 289 HB2 0.07 -0.06 -0.11 -0.04 2.28 2.15 2qlfB1 PRO 289 HB3 -0.27 0.15 0.08 -0.04 2.02 1.94 2qlfB1 PRO 289 HG2 0.28 0.02 -0.10 -0.04 2.03 2.19 2qlfB1 PRO 289 HG3 0.17 0.04 0.02 -0.04 2.03 2.22 2qlfB1 PRO 289 HD2 0.10 0.04 0.20 -0.04 3.68 3.98 2qlfB1 PRO 289 HD3 0.14 0.21 0.12 -0.04 3.65 4.07 2qlfB1 CYS 290 H -0.06 0.54 -0.06 -0.55 8.50 8.37 2qlfB1 CYS 290 HA 0.03 0.12 0.72 -0.75 4.58 4.69 2qlfB1 CYS 290 HB2 -0.03 0.07 -0.33 -0.04 2.97 2.64 2qlfB1 CYS 290 HB3 0.00 0.03 -0.12 -0.04 2.97 2.84 2qlfB1 VAL 291 H 0.07 0.20 0.10 -0.55 8.24 8.06 2qlfB1 VAL 291 HA 0.14 0.22 1.08 -0.75 4.13 4.82 2qlfB1 VAL 291 HB 0.07 0.00 0.07 -0.04 2.12 2.22 2qlfB1 VAL 291 HG13 0.08 -0.02 -0.20 -0.04 0.97 0.79 2qlfB1 VAL 291 HG23 0.10 -0.00 -0.12 -0.04 0.95 0.89 2qlfB1 VAL 292 H 0.19 0.74 0.30 -0.55 8.24 8.92 2qlfB1 VAL 292 HA 0.12 0.20 0.99 -0.75 4.13 4.68 2qlfB1 VAL 292 HB 0.37 -0.11 0.23 -0.04 2.12 2.58 2qlfB1 VAL 292 HG13 0.13 0.01 -0.10 -0.04 0.97 0.98 2qlfB1 VAL 292 HG23 0.21 0.03 -0.18 -0.04 0.95 0.97 2qlfB1 SER 293 H 0.08 0.23 0.10 -0.55 8.46 8.33 2qlfB1 SER 293 HA 0.09 0.23 1.31 -0.75 4.49 5.36 2qlfB1 SER 293 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.91 2qlfB1 SER 293 HB3 0.04 0.06 0.13 -0.04 3.93 4.11 2qlfB1 MET 294 H 0.10 0.83 0.37 -0.55 8.47 9.22 2qlfB1 MET 294 HA 0.08 0.19 0.83 -0.75 4.52 4.86 2qlfB1 MET 294 HB2 0.21 0.05 0.16 -0.04 2.15 2.53 2qlfB1 MET 294 HB3 0.14 -0.07 0.27 -0.04 2.03 2.34 2qlfB1 MET 294 HG2 0.12 0.09 0.01 -0.04 2.63 2.81 2qlfB1 MET 294 HG3 0.09 0.00 0.02 -0.04 2.56 2.63 2qlfB1 MET 294 HE3 0.31 0.01 -0.11 -0.04 2.10 2.26 2qlfB1 LEU 295 H 0.03 -0.01 -0.07 -0.55 8.37 7.77 2qlfB1 LEU 295 HA -0.00 0.01 0.56 -0.75 4.35 4.16 2qlfB1 LEU 295 HB2 -0.02 0.02 0.01 -0.04 1.64 1.62 2qlfB1 LEU 295 HB3 -0.04 -0.01 0.10 -0.04 1.64 1.65 2qlfB1 LEU 295 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 2qlfB1 LEU 295 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 2qlfB1 LEU 295 HD23 -0.04 -0.00 -0.41 -0.04 0.89 0.40 2qlfB1 THR 296 H -0.02 0.10 0.21 -0.55 8.28 8.02 2qlfB1 THR 296 HA 0.00 0.26 0.92 -0.75 4.39 4.81 2qlfB1 THR 296 HB 0.00 0.03 0.17 -0.04 4.32 4.48 2qlfB1 THR 296 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 2qlfB1 LYS 297 H -0.03 0.08 0.09 -0.55 8.42 8.01 2qlfB1 LYS 297 HA -0.01 0.18 0.64 -0.75 4.32 4.37 2qlfB1 LYS 297 HB2 -0.03 -0.00 -0.05 -0.04 1.87 1.75 2qlfB1 LYS 297 HB3 -0.01 0.00 0.17 -0.04 1.79 1.90 2qlfB1 LYS 297 HG2 -0.01 -0.14 -0.57 -0.04 1.46 0.69 2qlfB1 LYS 297 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 2qlfB1 LYS 297 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.67 2qlfB1 LYS 297 HD3 -0.00 0.14 0.23 -0.04 1.68 2.01 2qlfB1 LYS 297 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2qlfB1 LYS 297 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2qlfB1 GLU 298 H -0.02 0.17 0.15 -0.55 8.60 8.35 2qlfB1 GLU 298 HA -0.12 0.04 0.62 -0.75 4.29 4.08 2qlfB1 GLU 298 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 2qlfB1 GLU 298 HB3 -0.14 -0.01 -0.02 -0.04 1.99 1.79 2qlfB1 GLU 298 HG2 -0.07 -0.03 0.02 -0.04 2.34 2.21 2qlfB1 GLU 298 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.28 2qlfB1 LEU 299 H -0.29 0.04 0.19 -0.55 8.37 7.76 2qlfB1 LEU 299 HA -0.17 0.28 1.04 -0.75 4.35 4.74 2qlfB1 LEU 299 HB2 -0.19 0.08 -0.07 -0.04 1.64 1.42 2qlfB1 LEU 299 HB3 -0.28 -0.17 0.18 -0.04 1.64 1.34 2qlfB1 LEU 299 HG -0.74 -0.05 -0.24 -0.04 1.64 0.57 2qlfB1 LEU 299 HD13 -0.26 0.01 -0.01 -0.04 0.93 0.62 2qlfB1 LEU 299 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.61 2qlfB1 TYR 300 H -0.06 0.35 0.16 -0.55 8.29 8.19 2qlfB1 TYR 300 HA -0.18 0.20 0.79 -0.75 4.56 4.61 2qlfB1 TYR 300 HB2 -0.06 0.03 0.03 -0.04 3.06 3.01 2qlfB1 TYR 300 HB3 -0.03 0.09 -0.17 -0.04 2.98 2.82 2qlfB1 TYR 300 HD2 -0.03 0.07 -0.37 -0.04 7.15 6.78 2qlfB1 TYR 300 HE2 -0.02 0.02 -0.16 -0.04 6.85 6.65 2qlfB1 PHE 301 H 0.09 0.31 0.07 -0.55 8.34 8.26 2qlfB1 PHE 301 HA 0.04 0.11 0.65 -0.75 4.62 4.67 2qlfB1 PHE 301 HB2 0.04 0.22 0.24 -0.04 3.15 3.61 2qlfB1 PHE 301 HB3 0.02 -0.01 0.18 -0.04 3.06 3.21 2qlfB1 PHE 301 HD2 0.01 0.14 0.07 -0.04 7.28 7.46 2qlfB1 PHE 301 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.31 2qlfB1 PHE 301 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.22 2qlfB1 SER 302 H 0.11 0.49 -0.17 -0.55 8.46 8.34 2qlfB1 SER 302 HA 0.08 0.09 0.35 -0.75 4.49 4.25 2qlfB1 SER 302 HB2 0.04 -0.13 0.16 -0.04 3.95 3.98 2qlfB1 SER 302 HB3 0.10 0.23 -0.12 -0.04 3.93 4.09 2qlfB1 GLN 303 H 0.02 0.11 0.04 -0.55 8.47 8.10 2qlfB1 GLN 303 HA -0.00 0.05 0.19 -0.75 4.36 3.85 2qlfB1 GLN 303 HB2 -0.03 0.03 -0.47 -0.04 2.15 1.65 2qlfB1 GLN 303 HB3 -0.01 0.04 0.16 -0.04 2.02 2.17 2qlfB1 GLN 303 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.31 2qlfB1 GLN 303 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.36 2qlfB1 GLN 303 HE21 -0.07 0.02 -0.03 -0.04 6.97 6.84 2qlfB1 GLN 303 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53