============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 7.280 -0.784 0.155 -99.200 -91.000 TYR 16 0.840 -1.579 -2.153 4.813 -99.200 -91.000 HIS 22 0.900 -14.800 7.342 6.102 -99.200 -91.000 HIS 33 0.900 14.292 6.108 5.815 -99.200 -91.000 TRP 39 1.040 2.486 1.447 -2.354 -99.200 -91.000 TRP6 39 1.020 2.635 0.760 -0.105 -99.200 -91.000 TYR 53 0.840 -3.935 1.978 -8.008 -99.200 -91.000 PHE 55 1.000 3.629 11.370 -4.482 -99.200 -91.000 TYR 77 0.840 -5.145 -2.707 -3.295 -99.200 -91.000 PHE 91 1.000 -9.096 -9.200 5.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd6A16 ASP 208 H -0.02 -0.01 0.00 -0.55 8.40 7.83 1pd6A16 ASP 208 HA -0.01 -0.02 0.16 -0.75 4.63 4.01 1pd6A16 ASP 208 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 1pd6A16 ASP 208 HB3 -0.01 0.00 0.10 -0.04 2.70 2.75 1pd6A16 GLU 209 H -0.02 0.06 0.08 -0.55 8.60 8.18 1pd6A16 GLU 209 HA -0.03 0.21 0.65 -0.75 4.29 4.37 1pd6A16 GLU 209 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 1pd6A16 GLU 209 HB3 -0.04 -0.21 0.05 -0.04 1.99 1.75 1pd6A16 GLU 209 HG2 -0.04 -0.07 -0.24 -0.04 2.34 1.94 1pd6A16 GLU 209 HG3 -0.04 0.20 -0.13 -0.04 2.34 2.33 1pd6A16 LYS 210 H -0.02 0.39 0.35 -0.55 8.42 8.57 1pd6A16 LYS 210 HA -0.01 0.08 0.61 -0.75 4.32 4.26 1pd6A16 LYS 210 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 1pd6A16 LYS 210 HB3 -0.00 0.02 0.10 -0.04 1.79 1.87 1pd6A16 LYS 210 HG2 -0.01 0.03 -0.58 -0.04 1.46 0.87 1pd6A16 LYS 210 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.32 1pd6A16 LYS 210 HD2 0.00 -0.04 0.07 -0.04 1.69 1.69 1pd6A16 LYS 210 HD3 -0.00 0.04 0.25 -0.04 1.68 1.92 1pd6A16 LYS 210 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1pd6A16 LYS 210 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1pd6A16 LYS 211 H -0.00 0.13 0.14 -0.55 8.42 8.13 1pd6A16 LYS 211 HA -0.01 -0.03 0.48 -0.75 4.32 4.00 1pd6A16 LYS 211 HB2 0.01 -0.05 0.19 -0.04 1.87 1.98 1pd6A16 LYS 211 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1pd6A16 LYS 211 HG2 0.01 -0.06 0.06 -0.04 1.46 1.42 1pd6A16 LYS 211 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1pd6A16 LYS 211 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 1pd6A16 LYS 211 HD3 0.02 0.10 -0.10 -0.04 1.68 1.66 1pd6A16 LYS 211 HE2 0.05 -0.22 0.09 -0.04 2.99 2.87 1pd6A16 LYS 211 HE3 0.07 0.54 0.00 -0.04 2.99 3.56 1pd6A16 SER 212 H -0.00 0.08 0.05 -0.55 8.46 8.04 1pd6A16 SER 212 HA 0.02 0.15 0.63 -0.75 4.49 4.53 1pd6A16 SER 212 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.96 1pd6A16 SER 212 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 1pd6A16 THR 213 H 0.02 0.07 0.07 -0.55 8.28 7.89 1pd6A16 THR 213 HA 0.06 0.03 0.34 -0.75 4.39 4.07 1pd6A16 THR 213 HB 0.48 -0.13 -0.00 -0.04 4.32 4.63 1pd6A16 THR 213 HG23 -0.06 0.06 -0.41 -0.04 1.22 0.77 1pd6A16 ALA 214 H 0.07 0.16 0.10 -0.55 8.40 8.18 1pd6A16 ALA 214 HA -0.04 0.16 0.42 -0.75 4.34 4.13 1pd6A16 ALA 214 HB3 -0.20 -0.01 0.05 -0.04 1.41 1.21 1pd6A16 PHE 215 H 0.40 0.01 -0.59 -0.55 8.34 7.60 1pd6A16 PHE 215 HA -0.00 -0.11 0.68 -0.75 4.62 4.43 1pd6A16 PHE 215 HB2 -0.05 0.08 -0.06 -0.04 3.15 3.07 1pd6A16 PHE 215 HB3 -0.01 0.05 -0.29 -0.04 3.06 2.77 1pd6A16 PHE 215 HD2 -0.12 -0.04 -0.15 -0.04 7.28 6.94 1pd6A16 PHE 215 HE2 -0.83 -0.00 -0.27 -0.04 7.38 6.23 1pd6A16 PHE 215 HZ -1.02 0.23 -0.05 -0.04 7.32 6.44 1pd6A16 GLN 216 H 0.08 -0.07 0.28 -0.55 8.47 8.22 1pd6A16 GLN 216 HA 0.07 0.06 0.29 -0.75 4.36 4.02 1pd6A16 GLN 216 HB2 0.09 -0.09 -0.63 -0.04 2.15 1.47 1pd6A16 GLN 216 HB3 0.08 -0.03 -0.05 -0.04 2.02 1.98 1pd6A16 GLN 216 HG2 0.06 -0.00 -0.05 -0.04 2.40 2.37 1pd6A16 GLN 216 HG3 0.06 -0.03 -0.03 -0.04 2.39 2.35 1pd6A16 GLN 216 HE21 0.10 -0.03 0.05 -0.04 6.97 7.04 1pd6A16 GLN 216 HE22 0.18 -0.02 0.02 -0.04 7.69 7.83 1pd6A16 LYS 217 H 0.12 0.60 0.06 -0.55 8.42 8.65 1pd6A16 LYS 217 HA 0.09 0.22 0.87 -0.75 4.32 4.74 1pd6A16 LYS 217 HB2 0.06 0.04 -0.17 -0.04 1.87 1.76 1pd6A16 LYS 217 HB3 0.08 -0.13 0.06 -0.04 1.79 1.75 1pd6A16 LYS 217 HG2 0.09 0.21 -0.48 -0.04 1.46 1.23 1pd6A16 LYS 217 HG3 0.06 0.02 -0.03 -0.04 1.46 1.48 1pd6A16 LYS 217 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 1pd6A16 LYS 217 HD3 0.05 -0.09 -0.10 -0.04 1.68 1.50 1pd6A16 LYS 217 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1pd6A16 LYS 217 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.88 1pd6A16 LYS 218 H 0.09 0.21 0.07 -0.55 8.42 8.24 1pd6A16 LYS 218 HA 0.21 0.01 0.64 -0.75 4.32 4.43 1pd6A16 LYS 218 HB2 -0.06 -0.06 0.00 -0.04 1.87 1.71 1pd6A16 LYS 218 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1pd6A16 LYS 218 HG2 0.26 0.15 -0.03 -0.04 1.46 1.79 1pd6A16 LYS 218 HG3 0.07 -0.07 -0.04 -0.04 1.46 1.37 1pd6A16 LYS 218 HD2 -0.06 -0.01 -0.23 -0.04 1.69 1.35 1pd6A16 LYS 218 HD3 -0.09 -0.10 -0.24 -0.04 1.68 1.21 1pd6A16 LYS 218 HE2 0.02 -0.13 -0.13 -0.04 2.99 2.72 1pd6A16 LYS 218 HE3 0.10 0.55 -0.22 -0.04 2.99 3.39 1pd6A16 LEU 219 H 0.35 0.21 0.24 -0.55 8.37 8.63 1pd6A16 LEU 219 HA 0.11 0.02 0.45 -0.75 4.35 4.18 1pd6A16 LEU 219 HB2 0.06 0.40 0.30 -0.04 1.64 2.36 1pd6A16 LEU 219 HB3 -0.16 0.02 0.10 -0.04 1.64 1.56 1pd6A16 LEU 219 HG -0.18 -0.05 0.08 -0.04 1.64 1.44 1pd6A16 LEU 219 HD13 -0.04 -0.14 0.11 -0.04 0.93 0.82 1pd6A16 LEU 219 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.74 1pd6A16 GLU 220 H 0.07 0.04 0.13 -0.55 8.60 8.30 1pd6A16 GLU 220 HA 0.09 0.11 0.36 -0.75 4.29 4.10 1pd6A16 GLU 220 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 1pd6A16 GLU 220 HB3 0.03 0.01 0.15 -0.04 1.99 2.14 1pd6A16 GLU 220 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1pd6A16 GLU 220 HG3 0.09 -0.05 -0.16 -0.04 2.34 2.18 1pd6A16 PRO 221 HA 0.06 0.10 0.42 -0.51 4.44 4.51 1pd6A16 PRO 221 HB2 0.05 -0.00 0.19 -0.04 2.28 2.48 1pd6A16 PRO 221 HB3 0.04 0.08 0.24 -0.04 2.02 2.34 1pd6A16 PRO 221 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1pd6A16 PRO 221 HG3 0.04 0.10 0.12 -0.04 2.03 2.24 1pd6A16 PRO 221 HD2 0.04 0.08 0.17 -0.04 3.68 3.94 1pd6A16 PRO 221 HD3 0.06 0.14 0.22 -0.04 3.65 4.02 1pd6A16 ALA 222 H 0.20 0.50 -1.03 -0.55 8.40 7.53 1pd6A16 ALA 222 HA 0.22 0.24 0.73 -0.75 4.34 4.77 1pd6A16 ALA 222 HB3 -0.20 -0.01 -0.11 -0.04 1.41 1.06 1pd6A16 TYR 223 H 0.29 0.79 0.29 -0.55 8.29 9.11 1pd6A16 TYR 223 HA 0.01 0.06 0.65 -0.75 4.56 4.53 1pd6A16 TYR 223 HB2 0.01 0.00 0.15 -0.04 3.06 3.18 1pd6A16 TYR 223 HB3 -0.02 -0.02 0.01 -0.04 2.98 2.90 1pd6A16 TYR 223 HD2 -0.00 -0.06 -0.13 -0.04 7.15 6.92 1pd6A16 TYR 223 HE2 0.05 0.01 -0.16 -0.04 6.85 6.71 1pd6A16 GLN 224 H 0.03 0.17 0.17 -0.55 8.47 8.28 1pd6A16 GLN 224 HA 0.11 0.50 1.04 -0.75 4.36 5.25 1pd6A16 GLN 224 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.24 1pd6A16 GLN 224 HB3 0.02 -0.05 -0.09 -0.04 2.02 1.87 1pd6A16 GLN 224 HG2 0.03 -0.01 -0.24 -0.04 2.40 2.13 1pd6A16 GLN 224 HG3 -0.02 0.14 -0.18 -0.04 2.39 2.28 1pd6A16 GLN 224 HE21 -0.07 -0.02 -0.14 -0.04 6.97 6.70 1pd6A16 GLN 224 HE22 -0.06 -0.00 -0.07 -0.04 7.69 7.51 1pd6A16 VAL 225 H 0.04 0.86 0.33 -0.55 8.24 8.92 1pd6A16 VAL 225 HA -0.01 0.01 0.37 -0.75 4.13 3.75 1pd6A16 VAL 225 HB -0.03 -0.17 -0.04 -0.04 2.12 1.85 1pd6A16 VAL 225 HG13 -0.04 -0.04 -0.40 -0.04 0.97 0.46 1pd6A16 VAL 225 HG23 -0.06 0.06 -0.07 -0.04 0.95 0.84 1pd6A16 SER 226 H -0.01 0.16 0.00 -0.55 8.46 8.07 1pd6A16 SER 226 HA -0.07 0.33 0.72 -0.75 4.49 4.72 1pd6A16 SER 226 HB2 0.02 0.04 0.11 -0.04 3.95 4.09 1pd6A16 SER 226 HB3 0.08 -0.03 0.13 -0.04 3.93 4.07 1pd6A16 LYS 227 H -0.10 0.92 0.30 -0.55 8.42 8.98 1pd6A16 LYS 227 HA -0.06 -0.16 0.33 -0.75 4.32 3.67 1pd6A16 LYS 227 HB2 -0.05 -0.09 0.01 -0.04 1.87 1.69 1pd6A16 LYS 227 HB3 -0.10 0.03 0.21 -0.04 1.79 1.90 1pd6A16 LYS 227 HG2 -0.09 0.09 -0.20 -0.04 1.46 1.22 1pd6A16 LYS 227 HG3 -0.05 -0.12 -0.12 -0.04 1.46 1.13 1pd6A16 LYS 227 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.67 1pd6A16 LYS 227 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1pd6A16 LYS 227 HE2 -0.04 0.07 0.03 -0.04 2.99 3.02 1pd6A16 LYS 227 HE3 -0.06 -0.22 0.08 -0.04 2.99 2.75 1pd6A16 GLY 228 H -0.03 -0.03 0.19 -0.55 8.43 8.01 1pd6A16 GLY 228 HA2 0.01 -0.11 0.39 -0.51 4.01 3.79 1pd6A16 GLY 228 HA3 0.00 0.16 0.41 -0.51 4.01 4.07 1pd6A16 HIS 229 H 0.03 0.51 -0.38 -0.55 8.41 8.03 1pd6A16 HIS 229 HA -0.02 0.19 0.84 -0.75 4.63 4.88 1pd6A16 HIS 229 HB2 -0.02 0.09 -0.01 -0.04 3.26 3.29 1pd6A16 HIS 229 HB3 -0.02 0.01 0.11 -0.04 3.20 3.25 1pd6A16 HIS 229 HD2 -0.02 0.08 -0.39 -0.04 6.97 6.60 1pd6A16 HIS 229 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1pd6A16 LYS 230 H 0.04 -0.21 -0.11 -0.55 8.42 7.58 1pd6A16 LYS 230 HA -0.01 -0.10 0.50 -0.75 4.32 3.96 1pd6A16 LYS 230 HB2 -0.01 0.23 0.23 -0.04 1.87 2.28 1pd6A16 LYS 230 HB3 -0.02 0.08 -0.21 -0.04 1.79 1.59 1pd6A16 LYS 230 HG2 -0.02 -0.18 -0.05 -0.04 1.46 1.17 1pd6A16 LYS 230 HG3 0.00 -0.05 -0.52 -0.04 1.46 0.86 1pd6A16 LYS 230 HD2 -0.03 0.06 -0.11 -0.04 1.69 1.57 1pd6A16 LYS 230 HD3 -0.03 0.04 -0.15 -0.04 1.68 1.50 1pd6A16 LYS 230 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.86 1pd6A16 LYS 230 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1pd6A16 ILE 231 H -0.03 0.07 0.12 -0.55 8.25 7.86 1pd6A16 ILE 231 HA -0.02 0.16 0.81 -0.75 4.18 4.37 1pd6A16 ILE 231 HB -0.03 -0.20 0.01 -0.04 1.89 1.64 1pd6A16 ILE 231 HG12 0.00 0.17 -0.27 -0.04 1.49 1.35 1pd6A16 ILE 231 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.15 1pd6A16 ILE 231 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.75 1pd6A16 ILE 231 HD13 0.06 -0.03 -0.36 -0.04 0.88 0.51 1pd6A16 ARG 232 H -0.05 0.16 0.18 -0.55 8.46 8.20 1pd6A16 ARG 232 HA -0.09 0.29 0.90 -0.75 4.34 4.68 1pd6A16 ARG 232 HB2 -0.06 -0.02 -0.00 -0.04 1.90 1.77 1pd6A16 ARG 232 HB3 -0.07 -0.02 -0.22 -0.04 1.80 1.45 1pd6A16 ARG 232 HG2 -0.05 -0.02 -0.21 -0.04 1.67 1.35 1pd6A16 ARG 232 HG3 -0.04 0.08 -0.06 -0.04 1.67 1.61 1pd6A16 ARG 232 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1pd6A16 ARG 232 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.01 1pd6A16 LEU 233 H -0.24 0.50 0.10 -0.55 8.37 8.18 1pd6A16 LEU 233 HA 0.20 0.19 0.96 -0.75 4.35 4.94 1pd6A16 LEU 233 HB2 -1.10 -0.06 0.25 -0.04 1.64 0.68 1pd6A16 LEU 233 HB3 -0.55 0.05 0.04 -0.04 1.64 1.14 1pd6A16 LEU 233 HG 0.20 0.03 -0.06 -0.04 1.64 1.77 1pd6A16 LEU 233 HD13 -0.07 -0.07 -0.29 -0.04 0.93 0.47 1pd6A16 LEU 233 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1pd6A16 THR 234 H -0.12 0.22 0.06 -0.55 8.28 7.89 1pd6A16 THR 234 HA 0.14 0.30 0.88 -0.75 4.39 4.96 1pd6A16 THR 234 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 1pd6A16 THR 234 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 1pd6A16 VAL 235 H 0.26 0.80 0.36 -0.55 8.24 9.11 1pd6A16 VAL 235 HA 0.24 0.11 0.71 -0.75 4.13 4.43 1pd6A16 VAL 235 HB 0.43 0.04 -0.20 -0.04 2.12 2.35 1pd6A16 VAL 235 HG13 0.63 -0.00 -0.19 -0.04 0.97 1.37 1pd6A16 VAL 235 HG23 0.65 0.02 -0.09 -0.04 0.95 1.48 1pd6A16 GLU 236 H 0.16 1.06 0.31 -0.55 8.60 9.58 1pd6A16 GLU 236 HA 0.06 0.06 0.92 -0.75 4.29 4.58 1pd6A16 GLU 236 HB2 0.06 0.04 0.12 -0.04 2.09 2.28 1pd6A16 GLU 236 HB3 0.07 -0.10 0.16 -0.04 1.99 2.08 1pd6A16 GLU 236 HG2 -0.00 0.11 -0.01 -0.04 2.34 2.39 1pd6A16 GLU 236 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.31 1pd6A16 LEU 237 H 0.03 0.37 0.16 -0.55 8.37 8.39 1pd6A16 LEU 237 HA 0.00 -0.00 0.89 -0.75 4.35 4.49 1pd6A16 LEU 237 HB2 0.04 0.64 0.35 -0.04 1.64 2.63 1pd6A16 LEU 237 HB3 0.06 -0.71 0.03 -0.04 1.64 0.99 1pd6A16 LEU 237 HG -0.09 0.03 0.01 -0.04 1.64 1.55 1pd6A16 LEU 237 HD13 -0.08 0.08 -0.05 -0.04 0.93 0.85 1pd6A16 LEU 237 HD23 -0.67 0.01 -0.13 -0.04 0.89 0.05 1pd6A16 ALA 238 H -0.01 0.68 0.49 -0.55 8.40 9.02 1pd6A16 ALA 238 HA 0.12 0.16 0.74 -0.75 4.34 4.61 1pd6A16 ALA 238 HB3 0.00 0.10 0.09 -0.04 1.41 1.56 1pd6A16 ASP 239 H -0.05 0.08 0.15 -0.55 8.40 8.03 1pd6A16 ASP 239 HA -0.13 0.16 0.49 -0.75 4.63 4.39 1pd6A16 ASP 239 HB2 -0.12 -0.05 0.04 -0.04 2.71 2.54 1pd6A16 ASP 239 HB3 -0.08 -0.01 -0.11 -0.04 2.70 2.47 1pd6A16 HIS 240 H 0.11 -0.06 -0.21 -0.55 8.41 7.70 1pd6A16 HIS 240 HA -0.01 0.18 0.43 -0.75 4.63 4.47 1pd6A16 HIS 240 HB2 -0.01 0.18 0.34 -0.04 3.26 3.73 1pd6A16 HIS 240 HB3 0.00 0.04 0.03 -0.04 3.20 3.24 1pd6A16 HIS 240 HD2 0.00 -0.03 -0.07 -0.04 6.97 6.83 1pd6A16 HIS 240 HE1 0.00 -0.01 0.04 -0.04 7.75 7.73 1pd6A16 ASP 241 H 0.06 0.52 -0.15 -0.55 8.40 8.28 1pd6A16 ASP 241 HA 0.05 0.26 0.87 -0.75 4.63 5.05 1pd6A16 ASP 241 HB2 0.06 0.02 -0.05 -0.04 2.71 2.70 1pd6A16 ASP 241 HB3 0.02 -0.00 0.16 -0.04 2.70 2.84 1pd6A16 ALA 242 H -0.02 0.16 -0.40 -0.55 8.40 7.59 1pd6A16 ALA 242 HA -0.05 0.21 0.84 -0.75 4.34 4.59 1pd6A16 ALA 242 HB3 -0.09 -0.00 -0.10 -0.04 1.41 1.18 1pd6A16 GLU 243 H -0.07 0.12 0.10 -0.55 8.60 8.22 1pd6A16 GLU 243 HA -0.05 0.08 0.50 -0.75 4.29 4.06 1pd6A16 GLU 243 HB2 -0.05 -0.06 0.15 -0.04 2.09 2.08 1pd6A16 GLU 243 HB3 -0.05 0.10 -0.06 -0.04 1.99 1.94 1pd6A16 GLU 243 HG2 -0.17 0.04 -0.01 -0.04 2.34 2.16 1pd6A16 GLU 243 HG3 -0.09 -0.03 0.06 -0.04 2.34 2.25 1pd6A16 VAL 244 H 0.09 0.18 0.21 -0.55 8.24 8.17 1pd6A16 VAL 244 HA -0.13 0.08 0.87 -0.75 4.13 4.20 1pd6A16 VAL 244 HB -0.24 0.06 -0.08 -0.04 2.12 1.82 1pd6A16 VAL 244 HG13 -0.46 -0.02 -0.14 -0.04 0.97 0.31 1pd6A16 VAL 244 HG23 0.74 0.01 0.03 -0.04 0.95 1.68 1pd6A16 LYS 245 H -0.07 0.53 0.47 -0.55 8.42 8.80 1pd6A16 LYS 245 HA 0.22 0.34 1.03 -0.75 4.32 5.16 1pd6A16 LYS 245 HB2 -0.02 -0.12 0.11 -0.04 1.87 1.81 1pd6A16 LYS 245 HB3 0.02 0.12 0.19 -0.04 1.79 2.08 1pd6A16 LYS 245 HG2 0.01 -0.13 0.04 -0.04 1.46 1.35 1pd6A16 LYS 245 HG3 0.07 0.32 0.16 -0.04 1.46 1.96 1pd6A16 LYS 245 HD2 0.02 -0.06 -0.39 -0.04 1.69 1.21 1pd6A16 LYS 245 HD3 -0.01 -0.15 0.04 -0.04 1.68 1.51 1pd6A16 LYS 245 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 1pd6A16 LYS 245 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 1pd6A16 TRP 246 H 0.25 0.72 0.36 -0.55 7.97 8.75 1pd6A16 TRP 246 HA -0.02 -0.01 0.87 -0.75 4.62 4.71 1pd6A16 TRP 246 HB2 -0.01 -0.08 0.02 -0.04 3.23 3.12 1pd6A16 TRP 246 HB3 -0.00 0.16 0.18 -0.04 3.23 3.53 1pd6A16 TRP 246 HD1 0.13 0.12 -0.33 -0.04 7.22 7.11 1pd6A16 TRP 246 HE1 0.22 0.03 -0.20 -0.04 10.20 10.21 1pd6A16 TRP 246 HE3 -0.04 0.16 -0.17 -0.04 7.59 7.51 1pd6A16 TRP 246 HZ2 0.33 -0.04 -0.27 -0.04 7.44 7.43 1pd6A16 TRP 246 HZ3 0.04 0.00 -0.16 -0.04 7.13 6.97 1pd6A16 TRP 246 HH2 0.31 0.03 -0.30 -0.04 7.19 7.19 1pd6A16 LEU 247 H 0.11 1.01 0.16 -0.55 8.37 9.10 1pd6A16 LEU 247 HA -0.13 0.01 1.01 -0.75 4.35 4.49 1pd6A16 LEU 247 HB2 -0.06 -0.11 -0.23 -0.04 1.64 1.19 1pd6A16 LEU 247 HB3 -0.08 0.01 -0.20 -0.04 1.64 1.33 1pd6A16 LEU 247 HG -0.07 -0.04 -0.26 -0.04 1.64 1.23 1pd6A16 LEU 247 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 1pd6A16 LEU 247 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1pd6A16 LYS 248 H -0.26 0.71 0.12 -0.55 8.42 8.43 1pd6A16 LYS 248 HA -0.82 0.14 0.86 -0.75 4.32 3.75 1pd6A16 LYS 248 HB2 -0.60 -0.04 -0.04 -0.04 1.87 1.15 1pd6A16 LYS 248 HB3 -0.25 -0.05 -0.02 -0.04 1.79 1.43 1pd6A16 LYS 248 HG2 -0.12 0.08 0.03 -0.04 1.46 1.41 1pd6A16 LYS 248 HG3 -0.41 0.01 0.09 -0.04 1.46 1.11 1pd6A16 LYS 248 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1pd6A16 LYS 248 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1pd6A16 LYS 248 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.02 1pd6A16 LYS 248 HE3 0.06 0.04 0.01 -0.04 2.99 3.06 1pd6A16 ASN 249 H -0.07 0.37 0.33 -0.55 8.53 8.60 1pd6A16 ASN 249 HA -0.03 -0.03 0.44 -0.75 4.76 4.39 1pd6A16 ASN 249 HB2 0.05 -0.03 0.36 -0.04 2.88 3.22 1pd6A16 ASN 249 HB3 0.01 -0.01 0.24 -0.04 2.79 2.99 1pd6A16 ASN 249 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 1pd6A16 ASN 249 HD22 -0.01 0.03 -0.22 -0.04 7.74 7.49 1pd6A16 GLY 250 H -0.05 0.10 0.21 -0.55 8.43 8.15 1pd6A16 GLY 250 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.80 1pd6A16 GLY 250 HA3 -0.03 0.07 0.45 -0.51 4.01 3.99 1pd6A16 GLN 251 H -0.08 0.26 -0.98 -0.55 8.47 7.13 1pd6A16 GLN 251 HA -0.05 0.06 0.52 -0.75 4.36 4.13 1pd6A16 GLN 251 HB2 -0.05 0.04 0.00 -0.04 2.15 2.11 1pd6A16 GLN 251 HB3 -0.12 -0.11 -0.06 -0.04 2.02 1.68 1pd6A16 GLN 251 HG2 -0.09 0.17 -0.17 -0.04 2.40 2.27 1pd6A16 GLN 251 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1pd6A16 GLN 251 HE21 -0.16 0.14 -0.17 -0.04 6.97 6.75 1pd6A16 GLN 251 HE22 0.19 -0.04 -0.07 -0.04 7.69 7.73 1pd6A16 GLU 252 H -0.07 0.13 0.16 -0.55 8.60 8.28 1pd6A16 GLU 252 HA -0.10 0.14 0.86 -0.75 4.29 4.43 1pd6A16 GLU 252 HB2 -0.05 -0.03 0.14 -0.04 2.09 2.11 1pd6A16 GLU 252 HB3 -0.05 0.03 0.02 -0.04 1.99 1.94 1pd6A16 GLU 252 HG2 -0.05 0.04 -0.11 -0.04 2.34 2.18 1pd6A16 GLU 252 HG3 -0.05 0.04 -0.02 -0.04 2.34 2.28 1pd6A16 ILE 253 H -0.13 0.55 0.33 -0.55 8.25 8.44 1pd6A16 ILE 253 HA -0.46 0.08 0.86 -0.75 4.18 3.91 1pd6A16 ILE 253 HB -0.20 0.08 -0.72 -0.04 1.89 1.01 1pd6A16 ILE 253 HG12 -1.73 0.01 -0.15 -0.04 1.49 -0.42 1pd6A16 ILE 253 HG13 -0.52 -0.04 -0.43 -0.04 1.21 0.17 1pd6A16 ILE 253 HG23 -0.25 -0.01 -0.20 -0.04 0.93 0.42 1pd6A16 ILE 253 HD13 -0.54 0.00 -0.35 -0.04 0.88 -0.05 1pd6A16 GLN 254 H -0.07 0.16 0.03 -0.55 8.47 8.05 1pd6A16 GLN 254 HA 0.04 0.08 0.62 -0.75 4.36 4.34 1pd6A16 GLN 254 HB2 0.07 -0.05 0.20 -0.04 2.15 2.33 1pd6A16 GLN 254 HB3 0.05 0.04 0.03 -0.04 2.02 2.11 1pd6A16 GLN 254 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 1pd6A16 GLN 254 HG3 -0.00 -0.01 -0.07 -0.04 2.39 2.27 1pd6A16 GLN 254 HE21 0.02 0.03 0.00 -0.04 6.97 6.97 1pd6A16 GLN 254 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1pd6A16 MET 255 H 0.17 0.09 0.07 -0.55 8.47 8.25 1pd6A16 MET 255 HA 0.27 0.26 0.45 -0.75 4.52 4.75 1pd6A16 MET 255 HB2 0.17 0.32 0.25 -0.04 2.15 2.85 1pd6A16 MET 255 HB3 0.12 -0.12 -0.12 -0.04 2.03 1.87 1pd6A16 MET 255 HG2 0.25 -0.02 -0.18 -0.04 2.63 2.64 1pd6A16 MET 255 HG3 0.36 0.04 0.14 -0.04 2.56 3.06 1pd6A16 MET 255 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 1pd6A16 SER 256 H 0.23 0.87 0.28 -0.55 8.46 9.29 1pd6A16 SER 256 HA 0.12 0.05 0.59 -0.75 4.49 4.49 1pd6A16 SER 256 HB2 0.03 0.42 0.05 -0.04 3.95 4.40 1pd6A16 SER 256 HB3 0.04 -0.21 0.18 -0.04 3.93 3.90 1pd6A16 GLY 257 H 0.05 0.11 0.14 -0.55 8.43 8.18 1pd6A16 GLY 257 HA2 0.02 0.13 0.50 -0.51 4.01 4.15 1pd6A16 GLY 257 HA3 0.02 0.01 0.29 -0.51 4.01 3.81 1pd6A16 SER 258 H -0.02 -0.03 -0.07 -0.55 8.46 7.79 1pd6A16 SER 258 HA -0.04 0.20 0.75 -0.75 4.49 4.65 1pd6A16 SER 258 HB2 -0.03 0.00 0.05 -0.04 3.95 3.93 1pd6A16 SER 258 HB3 -0.07 -0.08 0.14 -0.04 3.93 3.87 1pd6A16 LYS 259 H -0.15 0.01 0.01 -0.55 8.42 7.74 1pd6A16 LYS 259 HA -0.17 0.00 0.89 -0.75 4.32 4.29 1pd6A16 LYS 259 HB2 -0.74 -0.03 0.01 -0.04 1.87 1.06 1pd6A16 LYS 259 HB3 -0.77 0.00 0.08 -0.04 1.79 1.06 1pd6A16 LYS 259 HG2 -0.16 0.32 -0.01 -0.04 1.46 1.57 1pd6A16 LYS 259 HG3 -0.18 -0.13 -0.08 -0.04 1.46 1.03 1pd6A16 LYS 259 HD2 -0.22 -0.06 -0.00 -0.04 1.69 1.37 1pd6A16 LYS 259 HD3 -0.17 0.06 0.04 -0.04 1.68 1.58 1pd6A16 LYS 259 HE2 -0.06 0.08 0.04 -0.04 2.99 3.01 1pd6A16 LYS 259 HE3 -0.07 -0.08 -0.02 -0.04 2.99 2.78 1pd6A16 TYR 260 H -0.03 0.06 0.13 -0.55 8.29 7.91 1pd6A16 TYR 260 HA 0.01 0.05 0.17 -0.75 4.56 4.03 1pd6A16 TYR 260 HB2 0.08 -0.02 0.09 -0.04 3.06 3.17 1pd6A16 TYR 260 HB3 0.11 0.05 -0.09 -0.04 2.98 3.00 1pd6A16 TYR 260 HD2 0.08 0.02 -0.13 -0.04 7.15 7.08 1pd6A16 TYR 260 HE2 0.07 0.04 -0.07 -0.04 6.85 6.85 1pd6A16 ILE 261 H 0.03 0.68 -0.02 -0.55 8.25 8.39 1pd6A16 ILE 261 HA 0.08 0.24 0.64 -0.75 4.18 4.38 1pd6A16 ILE 261 HB -0.05 -0.11 0.11 -0.04 1.89 1.79 1pd6A16 ILE 261 HG12 -0.03 0.11 -0.36 -0.04 1.49 1.18 1pd6A16 ILE 261 HG13 -0.03 -0.11 -0.40 -0.04 1.21 0.62 1pd6A16 ILE 261 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.64 1pd6A16 ILE 261 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.74 1pd6A16 PHE 262 H 0.17 0.13 0.20 -0.55 8.34 8.29 1pd6A16 PHE 262 HA 0.12 0.14 0.72 -0.75 4.62 4.84 1pd6A16 PHE 262 HB2 0.14 -0.00 0.08 -0.04 3.15 3.33 1pd6A16 PHE 262 HB3 0.14 0.04 0.13 -0.04 3.06 3.32 1pd6A16 PHE 262 HD2 0.07 0.01 -0.09 -0.04 7.28 7.24 1pd6A16 PHE 262 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.33 1pd6A16 PHE 262 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1pd6A16 GLU 263 H 0.21 0.51 0.40 -0.55 8.60 9.17 1pd6A16 GLU 263 HA -0.02 0.08 0.69 -0.75 4.29 4.28 1pd6A16 GLU 263 HB2 -0.06 0.04 -0.15 -0.04 2.09 1.88 1pd6A16 GLU 263 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 1pd6A16 GLU 263 HG2 -0.02 -0.05 -0.12 -0.04 2.34 2.11 1pd6A16 GLU 263 HG3 0.02 0.00 -0.31 -0.04 2.34 2.01 1pd6A16 SER 264 H 0.08 0.20 0.14 -0.55 8.46 8.33 1pd6A16 SER 264 HA 0.12 0.16 1.02 -0.75 4.49 5.04 1pd6A16 SER 264 HB2 0.16 -0.01 -0.09 -0.04 3.95 3.97 1pd6A16 SER 264 HB3 0.10 -0.04 0.06 -0.04 3.93 4.01 1pd6A16 ILE 265 H 0.06 0.75 -0.01 -0.55 8.25 8.50 1pd6A16 ILE 265 HA 0.02 0.13 0.93 -0.75 4.18 4.50 1pd6A16 ILE 265 HB 0.03 0.09 0.19 -0.04 1.89 2.17 1pd6A16 ILE 265 HG12 0.01 0.04 -0.15 -0.04 1.49 1.35 1pd6A16 ILE 265 HG13 0.03 -0.05 -0.40 -0.04 1.21 0.75 1pd6A16 ILE 265 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1pd6A16 ILE 265 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.73 1pd6A16 GLY 266 H 0.02 0.21 -0.07 -0.55 8.43 8.04 1pd6A16 GLY 266 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 1pd6A16 GLY 266 HA3 -0.02 -0.02 0.47 -0.51 4.01 3.92 1pd6A16 ALA 267 H -0.10 0.09 0.36 -0.55 8.40 8.20 1pd6A16 ALA 267 HA -0.19 0.14 0.77 -0.75 4.34 4.30 1pd6A16 ALA 267 HB3 -0.70 0.02 0.09 -0.04 1.41 0.78 1pd6A16 LYS 268 H -0.05 0.09 0.27 -0.55 8.42 8.18 1pd6A16 LYS 268 HA 0.05 -0.01 0.95 -0.75 4.32 4.56 1pd6A16 LYS 268 HB2 0.02 0.08 0.26 -0.04 1.87 2.19 1pd6A16 LYS 268 HB3 0.06 0.01 0.01 -0.04 1.79 1.83 1pd6A16 LYS 268 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.35 1pd6A16 LYS 268 HG3 -0.02 -0.10 0.14 -0.04 1.46 1.43 1pd6A16 LYS 268 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1pd6A16 LYS 268 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1pd6A16 LYS 268 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1pd6A16 LYS 268 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1pd6A16 ARG 269 H 0.14 0.19 0.47 -0.55 8.46 8.71 1pd6A16 ARG 269 HA 0.17 0.08 0.83 -0.75 4.34 4.66 1pd6A16 ARG 269 HB2 0.11 0.08 0.14 -0.04 1.90 2.19 1pd6A16 ARG 269 HB3 0.26 -0.10 0.12 -0.04 1.80 2.03 1pd6A16 ARG 269 HG2 0.27 -0.08 -0.00 -0.04 1.67 1.82 1pd6A16 ARG 269 HG3 0.56 0.04 -0.10 -0.04 1.67 2.13 1pd6A16 ARG 269 HD2 0.31 -0.10 0.03 -0.04 3.22 3.42 1pd6A16 ARG 269 HD3 0.24 0.36 0.25 -0.04 3.22 4.03 1pd6A16 THR 270 H 0.21 0.96 0.45 -0.55 8.28 9.36 1pd6A16 THR 270 HA 0.13 0.53 0.89 -0.75 4.39 5.19 1pd6A16 THR 270 HB 0.04 -0.03 -0.10 -0.04 4.32 4.20 1pd6A16 THR 270 HG23 -0.05 -0.05 -0.38 -0.04 1.22 0.70 1pd6A16 LEU 271 H -0.41 0.54 0.19 -0.55 8.37 8.14 1pd6A16 LEU 271 HA -0.19 0.34 0.93 -0.75 4.35 4.67 1pd6A16 LEU 271 HB2 -2.80 0.06 -0.01 -0.04 1.64 -1.15 1pd6A16 LEU 271 HB3 -1.25 -0.11 0.19 -0.04 1.64 0.43 1pd6A16 LEU 271 HG -1.14 -0.01 -0.13 -0.04 1.64 0.33 1pd6A16 LEU 271 HD13 -0.08 -0.05 -0.28 -0.04 0.93 0.48 1pd6A16 LEU 271 HD23 0.01 0.00 -0.34 -0.04 0.89 0.52 1pd6A16 THR 272 H -0.07 0.80 0.12 -0.55 8.28 8.58 1pd6A16 THR 272 HA -0.08 0.01 0.51 -0.75 4.39 4.07 1pd6A16 THR 272 HB -0.06 -0.02 0.04 -0.04 4.32 4.23 1pd6A16 THR 272 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 1pd6A16 ILE 273 H -0.06 0.86 0.33 -0.55 8.25 8.84 1pd6A16 ILE 273 HA -0.00 -0.10 1.04 -0.75 4.18 4.37 1pd6A16 ILE 273 HB -0.01 0.16 0.04 -0.04 1.89 2.04 1pd6A16 ILE 273 HG12 0.29 -0.07 -0.03 -0.04 1.49 1.65 1pd6A16 ILE 273 HG13 0.46 0.04 -0.07 -0.04 1.21 1.60 1pd6A16 ILE 273 HG23 -0.05 -0.07 -0.15 -0.04 0.93 0.62 1pd6A16 ILE 273 HD13 0.05 -0.04 0.03 -0.04 0.88 0.88 1pd6A16 SER 274 H -0.06 0.13 0.20 -0.55 8.46 8.18 1pd6A16 SER 274 HA -0.03 0.04 0.87 -0.75 4.49 4.62 1pd6A16 SER 274 HB2 -0.06 0.03 -0.12 -0.04 3.95 3.75 1pd6A16 SER 274 HB3 -0.04 -0.06 -0.01 -0.04 3.93 3.78 1pd6A16 GLN 275 H -0.02 0.10 0.08 -0.55 8.47 8.08 1pd6A16 GLN 275 HA -0.01 -0.09 0.34 -0.75 4.36 3.85 1pd6A16 GLN 275 HB2 -0.04 0.24 0.06 -0.04 2.15 2.37 1pd6A16 GLN 275 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1pd6A16 GLN 275 HG2 -0.02 0.00 -0.00 -0.04 2.40 2.34 1pd6A16 GLN 275 HG3 -0.03 -0.04 -0.24 -0.04 2.39 2.04 1pd6A16 GLN 275 HE21 -0.03 -0.00 -0.12 -0.04 6.97 6.77 1pd6A16 GLN 275 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.58 1pd6A16 CYS 276 H -0.02 -0.03 -0.09 -0.55 8.50 7.82 1pd6A16 CYS 276 HA -0.00 0.18 0.61 -0.75 4.58 4.62 1pd6A16 CYS 276 HB2 -0.07 -0.07 -0.20 -0.04 2.97 2.58 1pd6A16 CYS 276 HB3 -0.14 0.06 0.07 -0.04 2.97 2.92 1pd6A16 SER 277 H -0.02 0.13 -0.07 -0.55 8.46 7.96 1pd6A16 SER 277 HA -0.04 0.20 0.52 -0.75 4.49 4.42 1pd6A16 SER 277 HB2 -0.04 0.06 0.19 -0.04 3.95 4.12 1pd6A16 SER 277 HB3 -0.03 -0.27 0.19 -0.04 3.93 3.78 1pd6A16 LEU 278 H -0.03 0.15 0.04 -0.55 8.37 7.98 1pd6A16 LEU 278 HA -0.02 0.15 0.40 -0.75 4.35 4.12 1pd6A16 LEU 278 HB2 -0.02 -0.07 0.16 -0.04 1.64 1.67 1pd6A16 LEU 278 HB3 -0.02 0.07 0.25 -0.04 1.64 1.90 1pd6A16 LEU 278 HG -0.01 0.02 0.07 -0.04 1.64 1.68 1pd6A16 LEU 278 HD13 -0.01 0.03 0.03 -0.04 0.93 0.93 1pd6A16 LEU 278 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1pd6A16 ALA 279 H -0.02 0.58 -0.30 -0.55 8.40 8.12 1pd6A16 ALA 279 HA -0.01 0.19 0.53 -0.75 4.34 4.29 1pd6A16 ALA 279 HB3 0.00 -0.01 -0.19 -0.04 1.41 1.17 1pd6A16 ASP 280 H -0.01 0.03 -0.14 -0.55 8.40 7.74 1pd6A16 ASP 280 HA 0.05 0.21 0.54 -0.75 4.63 4.69 1pd6A16 ASP 280 HB2 0.00 -0.24 0.10 -0.04 2.71 2.53 1pd6A16 ASP 280 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 1pd6A16 ASP 281 H -0.03 -0.08 -0.60 -0.55 8.40 7.13 1pd6A16 ASP 281 HA -0.10 0.18 0.40 -0.75 4.63 4.35 1pd6A16 ASP 281 HB2 -0.07 -0.09 0.10 -0.04 2.71 2.61 1pd6A16 ASP 281 HB3 -0.07 0.00 0.08 -0.04 2.70 2.66 1pd6A16 ALA 282 H -0.10 0.41 0.32 -0.55 8.40 8.48 1pd6A16 ALA 282 HA -0.11 0.05 0.48 -0.75 4.34 4.01 1pd6A16 ALA 282 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 1pd6A16 ALA 283 H 0.12 0.24 0.28 -0.55 8.40 8.49 1pd6A16 ALA 283 HA 0.07 -0.04 0.97 -0.75 4.34 4.59 1pd6A16 ALA 283 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.27 1pd6A16 TYR 284 H 0.11 0.81 0.27 -0.55 8.29 8.92 1pd6A16 TYR 284 HA -0.01 0.25 1.17 -0.75 4.56 5.22 1pd6A16 TYR 284 HB2 -0.06 -0.04 0.07 -0.04 3.06 2.99 1pd6A16 TYR 284 HB3 0.03 0.06 -0.01 -0.04 2.98 3.03 1pd6A16 TYR 284 HD2 0.02 -0.07 -0.55 -0.04 7.15 6.50 1pd6A16 TYR 284 HE2 0.12 0.00 -0.03 -0.04 6.85 6.89 1pd6A16 GLN 285 H -0.01 0.59 0.20 -0.55 8.47 8.71 1pd6A16 GLN 285 HA -0.05 0.20 0.87 -0.75 4.36 4.63 1pd6A16 GLN 285 HB2 -0.06 -0.03 -0.13 -0.04 2.15 1.89 1pd6A16 GLN 285 HB3 -0.09 -0.07 -0.27 -0.04 2.02 1.54 1pd6A16 GLN 285 HG2 -0.05 -0.01 -0.26 -0.04 2.40 2.04 1pd6A16 GLN 285 HG3 -0.04 -0.15 -0.16 -0.04 2.39 2.01 1pd6A16 GLN 285 HE21 -0.02 -0.07 -0.13 -0.04 6.97 6.70 1pd6A16 GLN 285 HE22 -0.02 -0.01 -0.15 -0.04 7.69 7.47 1pd6A16 CYS 286 H -0.25 0.52 0.36 -0.55 8.50 8.58 1pd6A16 CYS 286 HA -0.60 0.18 1.02 -0.75 4.58 4.42 1pd6A16 CYS 286 HB2 -3.05 0.02 0.06 -0.04 2.97 -0.05 1pd6A16 CYS 286 HB3 -0.75 0.06 -0.05 -0.04 2.97 2.20 1pd6A16 VAL 287 H -0.52 0.85 0.35 -0.55 8.24 8.38 1pd6A16 VAL 287 HA -0.05 0.60 1.10 -0.75 4.13 5.02 1pd6A16 VAL 287 HB -0.07 0.08 -0.41 -0.04 2.12 1.68 1pd6A16 VAL 287 HG13 -0.12 -0.09 -0.87 -0.04 0.97 -0.16 1pd6A16 VAL 287 HG23 -0.04 -0.05 -0.44 -0.04 0.95 0.37 1pd6A16 VAL 288 H 0.05 0.52 0.13 -0.55 8.24 8.38 1pd6A16 VAL 288 HA -0.05 0.15 0.81 -0.75 4.13 4.28 1pd6A16 VAL 288 HB -0.08 -0.24 0.14 -0.04 2.12 1.89 1pd6A16 VAL 288 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.78 1pd6A16 VAL 288 HG23 -0.41 0.05 -0.09 -0.04 0.95 0.45 1pd6A16 GLY 289 H -0.03 0.22 0.12 -0.55 8.43 8.19 1pd6A16 GLY 289 HA2 -0.03 0.08 0.36 -0.51 4.01 3.91 1pd6A16 GLY 289 HA3 -0.03 0.11 0.47 -0.51 4.01 4.05 1pd6A16 GLY 290 H -0.02 0.09 -0.15 -0.55 8.43 7.80 1pd6A16 GLY 290 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1pd6A16 GLY 290 HA3 -0.02 0.17 0.43 -0.51 4.01 4.07 1pd6A16 GLU 291 H -0.01 0.37 -0.94 -0.55 8.60 7.47 1pd6A16 GLU 291 HA -0.02 0.07 0.46 -0.75 4.29 4.05 1pd6A16 GLU 291 HB2 0.02 -0.04 0.22 -0.04 2.09 2.25 1pd6A16 GLU 291 HB3 0.01 -0.12 0.09 -0.04 1.99 1.93 1pd6A16 GLU 291 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 1pd6A16 GLU 291 HG3 -0.01 0.22 0.10 -0.04 2.34 2.61 1pd6A16 LYS 292 H -0.04 0.20 0.24 -0.55 8.42 8.27 1pd6A16 LYS 292 HA -0.13 0.63 1.08 -0.75 4.32 5.15 1pd6A16 LYS 292 HB2 -0.08 -0.08 -0.20 -0.04 1.87 1.46 1pd6A16 LYS 292 HB3 -0.07 0.02 -0.27 -0.04 1.79 1.43 1pd6A16 LYS 292 HG2 -0.04 0.13 0.05 -0.04 1.46 1.56 1pd6A16 LYS 292 HG3 -0.05 -0.08 -0.01 -0.04 1.46 1.28 1pd6A16 LYS 292 HD2 -0.05 -0.07 -0.13 -0.04 1.69 1.40 1pd6A16 LYS 292 HD3 -0.05 0.02 -0.15 -0.04 1.68 1.46 1pd6A16 LYS 292 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 1pd6A16 LYS 292 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.96 1pd6A16 CYS 293 H -0.22 0.52 0.30 -0.55 8.50 8.55 1pd6A16 CYS 293 HA -0.07 0.11 0.84 -0.75 4.58 4.70 1pd6A16 CYS 293 HB2 -0.24 -0.02 0.10 -0.04 2.97 2.77 1pd6A16 CYS 293 HB3 -0.10 0.09 -0.06 -0.04 2.97 2.87 1pd6A16 SER 294 H -0.05 0.14 0.00 -0.55 8.46 8.00 1pd6A16 SER 294 HA -0.05 0.03 0.52 -0.75 4.49 4.24 1pd6A16 SER 294 HB2 -0.01 0.04 -0.19 -0.04 3.95 3.76 1pd6A16 SER 294 HB3 -0.02 -0.04 -0.05 -0.04 3.93 3.78 1pd6A16 THR 295 H -0.04 0.24 -0.12 -0.55 8.28 7.81 1pd6A16 THR 295 HA -0.02 0.12 0.76 -0.75 4.39 4.50 1pd6A16 THR 295 HB -0.18 -0.03 -0.14 -0.04 4.32 3.93 1pd6A16 THR 295 HG23 -0.87 0.10 -0.05 -0.04 1.22 0.35 1pd6A16 GLU 296 H 0.07 0.61 0.10 -0.55 8.60 8.83 1pd6A16 GLU 296 HA 0.07 -0.01 0.95 -0.75 4.29 4.54 1pd6A16 GLU 296 HB2 0.40 0.06 0.33 -0.04 2.09 2.84 1pd6A16 GLU 296 HB3 0.22 0.09 0.20 -0.04 1.99 2.45 1pd6A16 GLU 296 HG2 0.08 -0.10 0.00 -0.04 2.34 2.28 1pd6A16 GLU 296 HG3 0.12 0.15 0.17 -0.04 2.34 2.74 1pd6A16 LEU 297 H 0.01 0.82 0.23 -0.55 8.37 8.89 1pd6A16 LEU 297 HA 0.10 0.25 1.05 -0.75 4.35 4.99 1pd6A16 LEU 297 HB2 -0.15 -0.03 -0.10 -0.04 1.64 1.32 1pd6A16 LEU 297 HB3 -0.09 -0.16 -0.01 -0.04 1.64 1.34 1pd6A16 LEU 297 HG -0.16 -0.03 -0.35 -0.04 1.64 1.07 1pd6A16 LEU 297 HD13 -0.08 0.05 -0.10 -0.04 0.93 0.77 1pd6A16 LEU 297 HD23 -0.94 0.02 -0.11 -0.04 0.89 -0.19 1pd6A16 PHE 298 H 0.33 0.98 0.29 -0.55 8.34 9.39 1pd6A16 PHE 298 HA -0.01 0.11 0.87 -0.75 4.62 4.84 1pd6A16 PHE 298 HB2 0.01 0.06 -0.06 -0.04 3.15 3.12 1pd6A16 PHE 298 HB3 -0.00 -0.02 -0.04 -0.04 3.06 2.96 1pd6A16 PHE 298 HD2 0.01 -0.02 -0.21 -0.04 7.28 7.03 1pd6A16 PHE 298 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1pd6A16 PHE 298 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 1pd6A16 VAL 299 H 0.06 0.20 0.13 -0.55 8.24 8.08 1pd6A16 VAL 299 HA 0.02 0.10 1.12 -0.75 4.13 4.62 1pd6A16 VAL 299 HB -0.02 0.18 -0.08 -0.04 2.12 2.15 1pd6A16 VAL 299 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1pd6A16 VAL 299 HG23 -0.03 -0.09 -0.44 -0.04 0.95 0.35 1pd6A16 LYS 300 H 0.00 0.70 0.02 -0.55 8.42 8.59 1pd6A16 LYS 300 HA 0.01 0.09 0.71 -0.75 4.32 4.38 1pd6A16 LYS 300 HB2 0.00 -0.03 -0.09 -0.04 1.87 1.71 1pd6A16 LYS 300 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1pd6A16 LYS 300 HG2 -0.02 0.09 -0.05 -0.04 1.46 1.44 1pd6A16 LYS 300 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1pd6A16 LYS 300 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1pd6A16 LYS 300 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1pd6A16 LYS 300 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1pd6A16 LYS 300 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1pd6A16 GLU 301 H -0.01 0.22 0.08 -0.55 8.60 8.34 1pd6A16 GLU 301 HA -0.07 0.08 0.62 -0.75 4.29 4.17 1pd6A16 GLU 301 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 1pd6A16 GLU 301 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.97 1pd6A16 GLU 301 HG2 -0.02 0.03 0.06 -0.04 2.34 2.36 1pd6A16 GLU 301 HG3 -0.02 0.02 0.05 -0.04 2.34 2.36