============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 16 0.900 23.900 32.339 26.265 -99.200 -91.000 PHE 21 1.000 20.684 30.048 15.031 -99.200 -91.000 TYR 24 0.840 27.536 26.506 18.218 -99.200 -91.000 PHE 30 1.000 35.619 26.387 7.386 -99.200 -91.000 PHE 41 1.000 21.882 28.274 -3.368 -99.200 -91.000 PHE 46 1.000 26.795 12.547 -1.548 -99.200 -91.000 PHE 50 1.000 16.639 16.193 -11.614 -99.200 -91.000 PHE 88 1.000 22.291 16.589 -12.619 -99.200 -91.000 PHE 100 1.000 15.400 23.396 -19.526 -99.200 -91.000 TYR 102 0.840 12.044 28.164 -10.713 -99.200 -91.000 TYR 110 0.840 19.623 34.364 -12.660 -99.200 -91.000 TRP 113 1.040 19.182 29.133 -20.198 -99.200 -91.000 TRP6 113 1.020 19.216 26.845 -19.600 -99.200 -91.000 PHE 131 1.000 29.126 24.169 -17.947 -99.200 -91.000 TRP 136 1.040 22.292 28.485 -14.683 -99.200 -91.000 TRP6 136 1.020 19.975 28.846 -14.375 -99.200 -91.000 PHE 151 1.000 18.528 21.976 3.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwbB1 ALA 205 HA -0.00 0.02 0.23 -0.75 4.34 3.83 1pwbB1 ALA 205 HB3 -0.00 0.02 0.03 -0.04 1.41 1.43 1pwbB1 SER 206 H -0.00 0.26 0.14 -0.55 8.46 8.31 1pwbB1 SER 206 HA -0.00 0.11 0.52 -0.75 4.49 4.36 1pwbB1 SER 206 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.94 1pwbB1 SER 206 HB3 -0.00 0.06 0.11 -0.04 3.93 4.06 1pwbB1 LEU 207 H -0.00 0.20 0.00 -0.55 8.37 8.02 1pwbB1 LEU 207 HA -0.00 0.10 0.42 -0.75 4.35 4.11 1pwbB1 LEU 207 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 1pwbB1 LEU 207 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.60 1pwbB1 LEU 207 HG -0.00 -0.01 0.05 -0.04 1.64 1.63 1pwbB1 LEU 207 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1pwbB1 LEU 207 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1pwbB1 ARG 208 H -0.00 0.12 -0.39 -0.55 8.46 7.63 1pwbB1 ARG 208 HA -0.00 0.06 0.41 -0.75 4.34 4.06 1pwbB1 ARG 208 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 1pwbB1 ARG 208 HB3 -0.00 0.03 0.09 -0.04 1.80 1.88 1pwbB1 ARG 208 HG2 -0.00 0.07 -0.35 -0.04 1.67 1.35 1pwbB1 ARG 208 HG3 0.00 -0.04 -0.10 -0.04 1.67 1.49 1pwbB1 ARG 208 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1pwbB1 ARG 208 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 1pwbB1 GLN 209 H -0.00 0.60 -0.12 -0.55 8.47 8.41 1pwbB1 GLN 209 HA -0.00 0.00 0.40 -0.75 4.36 4.02 1pwbB1 GLN 209 HB2 -0.00 0.23 0.26 -0.04 2.15 2.59 1pwbB1 GLN 209 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1pwbB1 GLN 209 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 1pwbB1 GLN 209 HG3 -0.00 -0.04 0.08 -0.04 2.39 2.39 1pwbB1 GLN 209 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1pwbB1 GLN 209 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1pwbB1 GLN 210 H -0.00 0.60 -0.23 -0.55 8.47 8.29 1pwbB1 GLN 210 HA -0.00 0.01 0.43 -0.75 4.36 4.04 1pwbB1 GLN 210 HB2 -0.00 0.08 0.22 -0.04 2.15 2.41 1pwbB1 GLN 210 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.93 1pwbB1 GLN 210 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.36 1pwbB1 GLN 210 HG3 -0.00 0.03 0.05 -0.04 2.39 2.43 1pwbB1 GLN 210 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1pwbB1 GLN 210 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1pwbB1 VAL 211 H -0.00 0.54 -0.14 -0.55 8.24 8.09 1pwbB1 VAL 211 HA 0.00 0.00 0.44 -0.75 4.13 3.82 1pwbB1 VAL 211 HB 0.00 0.14 0.23 -0.04 2.12 2.46 1pwbB1 VAL 211 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 1pwbB1 VAL 211 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 1pwbB1 GLU 212 H 0.00 0.59 -0.05 -0.55 8.60 8.59 1pwbB1 GLU 212 HA 0.00 0.00 0.42 -0.75 4.29 3.97 1pwbB1 GLU 212 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 1pwbB1 GLU 212 HB3 0.00 -0.04 0.07 -0.04 1.99 1.97 1pwbB1 GLU 212 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 1pwbB1 GLU 212 HG3 0.00 0.46 0.14 -0.04 2.34 2.89 1pwbB1 ALA 213 H 0.00 0.49 -0.29 -0.55 8.40 8.06 1pwbB1 ALA 213 HA 0.00 -0.00 0.44 -0.75 4.34 4.02 1pwbB1 ALA 213 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 1pwbB1 LEU 214 H 0.00 0.57 -0.04 -0.55 8.37 8.36 1pwbB1 LEU 214 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1pwbB1 LEU 214 HB2 0.00 0.16 0.21 -0.04 1.64 1.98 1pwbB1 LEU 214 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 1pwbB1 LEU 214 HG -0.00 0.11 0.10 -0.04 1.64 1.80 1pwbB1 LEU 214 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1pwbB1 LEU 214 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1pwbB1 GLN 215 H 0.01 0.49 -0.30 -0.55 8.47 8.13 1pwbB1 GLN 215 HA 0.01 -0.01 0.41 -0.75 4.36 4.02 1pwbB1 GLN 215 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 1pwbB1 GLN 215 HB3 0.01 0.24 0.20 -0.04 2.02 2.42 1pwbB1 GLN 215 HG2 0.01 -0.02 -0.16 -0.04 2.40 2.19 1pwbB1 GLN 215 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1pwbB1 GLN 215 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1pwbB1 GLN 215 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 1pwbB1 GLY 216 H 0.01 0.47 -0.11 -0.55 8.43 8.25 1pwbB1 GLY 216 HA2 0.03 0.02 0.48 -0.51 4.01 4.03 1pwbB1 GLY 216 HA3 0.02 0.08 0.34 -0.51 4.01 3.93 1pwbB1 GLN 217 H 0.02 0.45 -0.11 -0.55 8.47 8.29 1pwbB1 GLN 217 HA 0.05 0.04 0.50 -0.75 4.36 4.20 1pwbB1 GLN 217 HB2 0.01 0.10 0.18 -0.04 2.15 2.40 1pwbB1 GLN 217 HB3 0.02 -0.04 0.04 -0.04 2.02 2.01 1pwbB1 GLN 217 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 1pwbB1 GLN 217 HG3 0.00 0.21 0.07 -0.04 2.39 2.63 1pwbB1 GLN 217 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1pwbB1 GLN 217 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1pwbB1 VAL 218 H 0.03 0.67 -0.06 -0.55 8.24 8.33 1pwbB1 VAL 218 HA 0.02 0.01 0.47 -0.75 4.13 3.88 1pwbB1 VAL 218 HB 0.02 0.13 0.17 -0.04 2.12 2.39 1pwbB1 VAL 218 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1pwbB1 VAL 218 HG23 0.01 0.04 0.06 -0.04 0.95 1.01 1pwbB1 GLN 219 H 0.04 0.52 -0.16 -0.55 8.47 8.33 1pwbB1 GLN 219 HA 0.03 -0.00 0.42 -0.75 4.36 4.05 1pwbB1 GLN 219 HB2 0.03 0.08 0.16 -0.04 2.15 2.37 1pwbB1 GLN 219 HB3 0.05 0.11 0.15 -0.04 2.02 2.29 1pwbB1 GLN 219 HG2 0.04 -0.02 -0.10 -0.04 2.40 2.28 1pwbB1 GLN 219 HG3 0.03 -0.04 0.08 -0.04 2.39 2.41 1pwbB1 GLN 219 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 1pwbB1 GLN 219 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1pwbB1 HIS 220 H 0.13 0.44 -0.30 -0.55 8.41 8.13 1pwbB1 HIS 220 HA 0.02 0.01 0.47 -0.75 4.63 4.38 1pwbB1 HIS 220 HB2 0.01 0.02 0.14 -0.04 3.26 3.40 1pwbB1 HIS 220 HB3 0.01 0.15 0.22 -0.04 3.20 3.53 1pwbB1 HIS 220 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 1pwbB1 HIS 220 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 1pwbB1 LEU 221 H 0.07 0.56 -0.05 -0.55 8.37 8.40 1pwbB1 LEU 221 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 1pwbB1 LEU 221 HB2 0.01 0.11 0.24 -0.04 1.64 1.96 1pwbB1 LEU 221 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.55 1pwbB1 LEU 221 HG 0.08 0.07 0.09 -0.04 1.64 1.83 1pwbB1 LEU 221 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1pwbB1 LEU 221 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1pwbB1 GLN 222 H 0.02 0.69 -0.07 -0.55 8.47 8.56 1pwbB1 GLN 222 HA 0.11 0.00 0.40 -0.75 4.36 4.12 1pwbB1 GLN 222 HB2 0.03 0.10 0.16 -0.04 2.15 2.39 1pwbB1 GLN 222 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 1pwbB1 GLN 222 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 1pwbB1 GLN 222 HG3 0.03 0.15 0.09 -0.04 2.39 2.61 1pwbB1 GLN 222 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1pwbB1 GLN 222 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1pwbB1 ALA 223 H -0.01 0.52 -0.15 -0.55 8.40 8.21 1pwbB1 ALA 223 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1pwbB1 ALA 223 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1pwbB1 ALA 224 H -0.15 0.66 -0.02 -0.55 8.40 8.35 1pwbB1 ALA 224 HA 0.03 0.01 0.46 -0.75 4.34 4.08 1pwbB1 ALA 224 HB3 -0.16 0.01 0.12 -0.04 1.41 1.33 1pwbB1 PHE 225 H 0.15 0.74 -0.07 -0.55 8.34 8.61 1pwbB1 PHE 225 HA 0.06 -0.00 0.45 -0.75 4.62 4.38 1pwbB1 PHE 225 HB2 -0.03 0.04 0.11 -0.04 3.15 3.23 1pwbB1 PHE 225 HB3 -0.01 0.08 0.11 -0.04 3.06 3.20 1pwbB1 PHE 225 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.22 1pwbB1 PHE 225 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 1pwbB1 PHE 225 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1pwbB1 SER 226 H 0.05 0.55 -0.18 -0.55 8.46 8.33 1pwbB1 SER 226 HA -0.19 -0.01 0.41 -0.75 4.49 3.94 1pwbB1 SER 226 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 1pwbB1 SER 226 HB3 -0.02 0.16 0.21 -0.04 3.93 4.24 1pwbB1 GLN 227 H -0.00 0.39 -0.32 -0.55 8.47 7.99 1pwbB1 GLN 227 HA -0.09 0.03 0.51 -0.75 4.36 4.06 1pwbB1 GLN 227 HB2 -0.04 0.01 0.13 -0.04 2.15 2.21 1pwbB1 GLN 227 HB3 -0.00 0.18 0.19 -0.04 2.02 2.34 1pwbB1 GLN 227 HG2 -0.27 -0.02 -0.20 -0.04 2.40 1.87 1pwbB1 GLN 227 HG3 -0.12 -0.04 0.05 -0.04 2.39 2.24 1pwbB1 GLN 227 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 1pwbB1 GLN 227 HE22 -0.09 -0.01 0.00 -0.04 7.69 7.55 1pwbB1 TYR 228 H 0.15 0.45 -0.02 -0.55 8.29 8.32 1pwbB1 TYR 228 HA -0.03 -0.00 0.46 -0.75 4.56 4.24 1pwbB1 TYR 228 HB2 0.05 0.09 0.19 -0.04 3.06 3.35 1pwbB1 TYR 228 HB3 0.04 -0.02 0.02 -0.04 2.98 2.98 1pwbB1 TYR 228 HD2 0.03 0.16 0.07 -0.04 7.15 7.37 1pwbB1 TYR 228 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 1pwbB1 LYS 229 H -0.23 0.50 -0.33 -0.55 8.42 7.81 1pwbB1 LYS 229 HA -0.17 0.02 0.41 -0.75 4.32 3.82 1pwbB1 LYS 229 HB2 -0.25 0.16 0.13 -0.04 1.87 1.87 1pwbB1 LYS 229 HB3 -0.20 -0.06 -0.01 -0.04 1.79 1.48 1pwbB1 LYS 229 HG2 -0.80 -0.06 -0.00 -0.04 1.46 0.56 1pwbB1 LYS 229 HG3 -1.09 0.29 -0.01 -0.04 1.46 0.61 1pwbB1 LYS 229 HD2 -0.22 -0.02 -0.03 -0.04 1.69 1.38 1pwbB1 LYS 229 HD3 -0.39 -0.04 -0.05 -0.04 1.68 1.16 1pwbB1 LYS 229 HE2 -0.30 -0.04 -0.11 -0.04 2.99 2.50 1pwbB1 LYS 229 HE3 -0.29 0.07 0.03 -0.04 2.99 2.75 1pwbB1 LYS 230 H -0.11 0.35 -0.18 -0.55 8.42 7.93 1pwbB1 LYS 230 HA -0.04 0.02 0.40 -0.75 4.32 3.94 1pwbB1 LYS 230 HB2 -0.09 0.17 0.20 -0.04 1.87 2.11 1pwbB1 LYS 230 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.65 1pwbB1 LYS 230 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1pwbB1 LYS 230 HG3 -0.08 0.07 0.09 -0.04 1.46 1.50 1pwbB1 LYS 230 HD2 -0.08 0.00 0.04 -0.04 1.69 1.62 1pwbB1 LYS 230 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 1pwbB1 LYS 230 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 1pwbB1 LYS 230 HE3 -0.07 0.13 0.01 -0.04 2.99 3.02 1pwbB1 VAL 231 H -0.10 0.37 -0.12 -0.55 8.24 7.84 1pwbB1 VAL 231 HA -0.01 0.02 0.40 -0.75 4.13 3.78 1pwbB1 VAL 231 HB -0.16 0.04 0.15 -0.04 2.12 2.12 1pwbB1 VAL 231 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1pwbB1 VAL 231 HG23 -0.27 0.05 0.02 -0.04 0.95 0.71 1pwbB1 GLU 232 H 0.01 0.60 -0.15 -0.55 8.60 8.51 1pwbB1 GLU 232 HA 0.05 0.02 0.38 -0.75 4.29 3.99 1pwbB1 GLU 232 HB2 0.08 0.01 0.12 -0.04 2.09 2.25 1pwbB1 GLU 232 HB3 0.01 0.07 0.14 -0.04 1.99 2.18 1pwbB1 GLU 232 HG2 0.01 -0.00 -0.26 -0.04 2.34 2.04 1pwbB1 GLU 232 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 1pwbB1 LEU 233 H 0.02 0.45 -0.17 -0.55 8.37 8.12 1pwbB1 LEU 233 HA 0.03 -0.00 0.37 -0.75 4.35 3.99 1pwbB1 LEU 233 HB2 0.03 0.09 0.03 -0.04 1.64 1.76 1pwbB1 LEU 233 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.53 1pwbB1 LEU 233 HG -0.01 0.24 0.04 -0.04 1.64 1.87 1pwbB1 LEU 233 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.73 1pwbB1 LEU 233 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.70 1pwbB1 PHE 234 H 0.16 0.38 -0.53 -0.55 8.34 7.79 1pwbB1 PHE 234 HA -0.01 0.06 0.79 -0.75 4.62 4.71 1pwbB1 PHE 234 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 1pwbB1 PHE 234 HB3 -0.03 0.14 0.19 -0.04 3.06 3.33 1pwbB1 PHE 234 HD2 -0.01 0.02 0.00 -0.04 7.28 7.25 1pwbB1 PHE 234 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.29 1pwbB1 PHE 234 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 1pwbB1 PRO 235 HA -0.28 0.07 0.47 -0.51 4.44 4.19 1pwbB1 PRO 235 HB2 -0.32 0.03 0.14 -0.04 2.28 2.08 1pwbB1 PRO 235 HB3 -1.20 -0.02 0.10 -0.04 2.02 0.86 1pwbB1 PRO 235 HG2 -0.26 0.03 -0.04 -0.04 2.03 1.73 1pwbB1 PRO 235 HG3 -0.47 -0.01 0.05 -0.04 2.03 1.56 1pwbB1 PRO 235 HD2 -0.22 0.03 0.22 -0.04 3.68 3.68 1pwbB1 PRO 235 HD3 -0.40 0.16 0.41 -0.04 3.65 3.78 1pwbB1 ASN 236 H -0.10 0.21 -0.17 -0.55 8.53 7.92 1pwbB1 ASN 236 HA -0.05 0.20 0.99 -0.75 4.76 5.15 1pwbB1 ASN 236 HB2 -0.04 0.06 0.05 -0.04 2.88 2.91 1pwbB1 ASN 236 HB3 -0.03 -0.01 0.24 -0.04 2.79 2.94 1pwbB1 ASN 236 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.86 1pwbB1 ASN 236 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 1pwbB1 GLY 237 H 0.01 0.74 0.10 -0.55 8.43 8.73 1pwbB1 GLY 237 HA2 0.07 0.28 1.18 -0.51 4.01 5.03 1pwbB1 GLY 237 HA3 0.04 -0.07 0.36 -0.51 4.01 3.84 1pwbB1 GLN 238 H 0.12 0.56 0.28 -0.55 8.47 8.88 1pwbB1 GLN 238 HA 0.07 0.13 0.75 -0.75 4.36 4.55 1pwbB1 GLN 238 HB2 0.21 -0.08 0.01 -0.04 2.15 2.25 1pwbB1 GLN 238 HB3 0.16 -0.06 -0.10 -0.04 2.02 1.99 1pwbB1 GLN 238 HG2 0.06 0.10 -0.38 -0.04 2.40 2.14 1pwbB1 GLN 238 HG3 0.06 0.09 -0.04 -0.04 2.39 2.46 1pwbB1 GLN 238 HE21 0.05 -0.07 0.04 -0.04 6.97 6.94 1pwbB1 GLN 238 HE22 0.04 0.08 -0.03 -0.04 7.69 7.75 1pwbB1 SER 239 H 0.04 0.19 0.14 -0.55 8.46 8.28 1pwbB1 SER 239 HA -0.01 0.24 0.90 -0.75 4.49 4.86 1pwbB1 SER 239 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 1pwbB1 SER 239 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1pwbB1 VAL 240 H -0.06 0.79 0.14 -0.55 8.24 8.56 1pwbB1 VAL 240 HA 0.00 0.09 0.68 -0.75 4.13 4.14 1pwbB1 VAL 240 HB 0.07 0.10 -0.20 -0.04 2.12 2.05 1pwbB1 VAL 240 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1pwbB1 VAL 240 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.65 1pwbB1 GLY 241 H -0.01 0.16 0.07 -0.55 8.43 8.11 1pwbB1 GLY 241 HA2 -0.02 0.05 0.34 -0.51 4.01 3.88 1pwbB1 GLY 241 HA3 -0.03 -0.01 0.55 -0.51 4.01 4.01 1pwbB1 GLU 242 H -0.04 0.09 0.21 -0.55 8.60 8.31 1pwbB1 GLU 242 HA -0.02 0.20 0.71 -0.75 4.29 4.42 1pwbB1 GLU 242 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.07 1pwbB1 GLU 242 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 1pwbB1 GLU 242 HG2 -0.02 -0.09 -0.14 -0.04 2.34 2.05 1pwbB1 GLU 242 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.29 1pwbB1 LYS 243 H -0.09 0.37 -0.13 -0.55 8.42 8.02 1pwbB1 LYS 243 HA -0.11 0.31 0.85 -0.75 4.32 4.62 1pwbB1 LYS 243 HB2 -0.17 -0.06 0.02 -0.04 1.87 1.61 1pwbB1 LYS 243 HB3 -0.24 0.05 0.11 -0.04 1.79 1.68 1pwbB1 LYS 243 HG2 -0.75 0.00 -0.28 -0.04 1.46 0.39 1pwbB1 LYS 243 HG3 -0.33 0.10 0.01 -0.04 1.46 1.20 1pwbB1 LYS 243 HD2 -0.35 -0.09 -0.06 -0.04 1.69 1.15 1pwbB1 LYS 243 HD3 -0.79 -0.05 -0.13 -0.04 1.68 0.67 1pwbB1 LYS 243 HE2 -0.18 0.05 -0.05 -0.04 2.99 2.78 1pwbB1 LYS 243 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1pwbB1 ILE 244 H -0.13 0.52 0.19 -0.55 8.25 8.27 1pwbB1 ILE 244 HA -0.09 0.26 1.05 -0.75 4.18 4.65 1pwbB1 ILE 244 HB 0.08 -0.07 0.08 -0.04 1.89 1.94 1pwbB1 ILE 244 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.31 1pwbB1 ILE 244 HG13 -0.02 -0.04 -0.54 -0.04 1.21 0.58 1pwbB1 ILE 244 HG23 0.06 0.00 -0.25 -0.04 0.93 0.70 1pwbB1 ILE 244 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1pwbB1 PHE 245 H 0.05 0.69 0.32 -0.55 8.34 8.84 1pwbB1 PHE 245 HA 0.03 0.26 0.96 -0.75 4.62 5.11 1pwbB1 PHE 245 HB2 0.01 0.02 0.11 -0.04 3.15 3.26 1pwbB1 PHE 245 HB3 0.00 0.01 -0.04 -0.04 3.06 3.00 1pwbB1 PHE 245 HD2 -0.01 0.10 -0.16 -0.04 7.28 7.17 1pwbB1 PHE 245 HE2 -0.02 -0.09 -0.06 -0.04 7.38 7.17 1pwbB1 PHE 245 HZ -0.01 -0.13 -0.19 -0.04 7.32 6.95 1pwbB1 LYS 246 H 0.23 0.63 0.30 -0.55 8.42 9.03 1pwbB1 LYS 246 HA 0.10 0.35 0.97 -0.75 4.32 4.99 1pwbB1 LYS 246 HB2 0.13 -0.00 -0.18 -0.04 1.87 1.78 1pwbB1 LYS 246 HB3 0.36 -0.07 -0.03 -0.04 1.79 2.00 1pwbB1 LYS 246 HG2 0.09 -0.08 -0.18 -0.04 1.46 1.25 1pwbB1 LYS 246 HG3 0.05 0.20 -0.29 -0.04 1.46 1.38 1pwbB1 LYS 246 HD2 0.02 0.03 -0.18 -0.04 1.69 1.52 1pwbB1 LYS 246 HD3 -0.02 -0.06 -0.13 -0.04 1.68 1.43 1pwbB1 LYS 246 HE2 -0.00 0.06 -0.09 -0.04 2.99 2.91 1pwbB1 LYS 246 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 1pwbB1 THR 247 H 0.02 0.62 0.31 -0.55 8.28 8.68 1pwbB1 THR 247 HA -0.04 0.13 1.14 -0.75 4.39 4.86 1pwbB1 THR 247 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 1pwbB1 THR 247 HG23 -0.05 0.07 0.07 -0.04 1.22 1.27 1pwbB1 ALA 248 H -0.22 0.56 0.36 -0.55 8.40 8.55 1pwbB1 ALA 248 HA -0.15 0.15 0.58 -0.75 4.34 4.16 1pwbB1 ALA 248 HB3 -0.71 -0.01 0.10 -0.04 1.41 0.75 1pwbB1 GLY 249 H -0.22 0.08 -0.07 -0.55 8.43 7.67 1pwbB1 GLY 249 HA2 -0.07 0.03 0.27 -0.51 4.01 3.73 1pwbB1 GLY 249 HA3 -0.04 0.17 0.51 -0.51 4.01 4.14 1pwbB1 PHE 250 H -0.66 0.07 -0.18 -0.55 8.34 7.02 1pwbB1 PHE 250 HA -0.00 0.22 0.84 -0.75 4.62 4.93 1pwbB1 PHE 250 HB2 0.01 -0.00 0.08 -0.04 3.15 3.20 1pwbB1 PHE 250 HB3 0.00 0.08 -0.09 -0.04 3.06 3.01 1pwbB1 PHE 250 HD2 0.01 0.09 -0.33 -0.04 7.28 7.01 1pwbB1 PHE 250 HE2 0.01 0.00 -0.08 -0.04 7.38 7.28 1pwbB1 PHE 250 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1pwbB1 VAL 251 H 0.22 0.17 0.10 -0.55 8.24 8.18 1pwbB1 VAL 251 HA 0.09 0.28 0.73 -0.75 4.13 4.48 1pwbB1 VAL 251 HB 0.04 -0.04 -0.49 -0.04 2.12 1.58 1pwbB1 VAL 251 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 1pwbB1 VAL 251 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 1pwbB1 LYS 252 H 0.15 0.63 0.29 -0.55 8.42 8.93 1pwbB1 LYS 252 HA 0.13 0.13 0.62 -0.75 4.32 4.45 1pwbB1 LYS 252 HB2 0.18 -0.04 -0.05 -0.04 1.87 1.91 1pwbB1 LYS 252 HB3 0.13 -0.03 0.06 -0.04 1.79 1.91 1pwbB1 LYS 252 HG2 0.41 0.08 -0.68 -0.04 1.46 1.23 1pwbB1 LYS 252 HG3 0.37 -0.03 -0.19 -0.04 1.46 1.57 1pwbB1 LYS 252 HD2 0.07 -0.07 -0.00 -0.04 1.69 1.64 1pwbB1 LYS 252 HD3 0.07 0.05 0.13 -0.04 1.68 1.88 1pwbB1 LYS 252 HE2 -0.27 0.04 -0.06 -0.04 2.99 2.67 1pwbB1 LYS 252 HE3 -0.09 -0.02 -0.06 -0.04 2.99 2.78 1pwbB1 PRO 253 HA 0.35 0.56 0.53 -0.51 4.44 5.37 1pwbB1 PRO 253 HB2 0.09 -0.19 0.04 -0.04 2.28 2.18 1pwbB1 PRO 253 HB3 0.13 0.18 0.08 -0.04 2.02 2.38 1pwbB1 PRO 253 HG2 0.07 0.02 0.08 -0.04 2.03 2.15 1pwbB1 PRO 253 HG3 0.10 0.12 0.01 -0.04 2.03 2.22 1pwbB1 PRO 253 HD2 0.08 0.02 0.21 -0.04 3.68 3.95 1pwbB1 PRO 253 HD3 0.09 0.17 0.20 -0.04 3.65 4.07 1pwbB1 PHE 254 H 0.11 0.58 0.31 -0.55 8.34 8.79 1pwbB1 PHE 254 HA -0.42 0.07 0.37 -0.75 4.62 3.89 1pwbB1 PHE 254 HB2 -1.20 0.03 0.24 -0.04 3.15 2.18 1pwbB1 PHE 254 HB3 -0.32 -0.03 0.25 -0.04 3.06 2.91 1pwbB1 PHE 254 HD2 -0.51 -0.01 -0.03 -0.04 7.28 6.68 1pwbB1 PHE 254 HE2 -0.12 0.12 0.01 -0.04 7.38 7.34 1pwbB1 PHE 254 HZ -0.08 0.14 0.02 -0.04 7.32 7.35 1pwbB1 THR 255 H 0.06 0.15 -0.06 -0.55 8.28 7.89 1pwbB1 THR 255 HA -0.21 0.08 0.41 -0.75 4.39 3.92 1pwbB1 THR 255 HB 0.02 -0.01 0.06 -0.04 4.32 4.34 1pwbB1 THR 255 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 1pwbB1 GLU 256 H -0.02 0.14 -0.27 -0.55 8.60 7.91 1pwbB1 GLU 256 HA -0.02 0.06 0.42 -0.75 4.29 4.00 1pwbB1 GLU 256 HB2 0.04 0.12 0.12 -0.04 2.09 2.33 1pwbB1 GLU 256 HB3 0.05 0.03 -0.04 -0.04 1.99 1.99 1pwbB1 GLU 256 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1pwbB1 GLU 256 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1pwbB1 ALA 257 H -0.04 0.59 -0.12 -0.55 8.40 8.28 1pwbB1 ALA 257 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1pwbB1 ALA 257 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1pwbB1 GLN 258 H -0.42 0.69 -0.11 -0.55 8.47 8.08 1pwbB1 GLN 258 HA -0.25 -0.05 0.42 -0.75 4.36 3.72 1pwbB1 GLN 258 HB2 -1.01 0.04 0.13 -0.04 2.15 1.27 1pwbB1 GLN 258 HB3 -0.45 0.09 0.16 -0.04 2.02 1.78 1pwbB1 GLN 258 HG2 -0.16 0.00 -0.17 -0.04 2.40 2.03 1pwbB1 GLN 258 HG3 -0.20 -0.07 0.09 -0.04 2.39 2.17 1pwbB1 GLN 258 HE21 0.18 -0.01 0.02 -0.04 6.97 7.12 1pwbB1 GLN 258 HE22 0.04 0.00 0.07 -0.04 7.69 7.76 1pwbB1 LEU 259 H -0.13 0.46 -0.23 -0.55 8.37 7.93 1pwbB1 LEU 259 HA -0.05 0.01 0.45 -0.75 4.35 4.00 1pwbB1 LEU 259 HB2 -0.05 0.06 0.15 -0.04 1.64 1.76 1pwbB1 LEU 259 HB3 -0.03 0.11 0.14 -0.04 1.64 1.82 1pwbB1 LEU 259 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 1pwbB1 LEU 259 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1pwbB1 LEU 259 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1pwbB1 LEU 260 H -0.02 0.52 -0.15 -0.55 8.37 8.17 1pwbB1 LEU 260 HA 0.04 0.01 0.36 -0.75 4.35 4.00 1pwbB1 LEU 260 HB2 0.03 0.14 0.17 -0.04 1.64 1.94 1pwbB1 LEU 260 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.57 1pwbB1 LEU 260 HG 0.07 0.07 0.02 -0.04 1.64 1.76 1pwbB1 LEU 260 HD13 0.25 -0.02 -0.08 -0.04 0.93 1.04 1pwbB1 LEU 260 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1pwbB1 CYS 261 H -0.05 0.47 -0.21 -0.55 8.50 8.17 1pwbB1 CYS 261 HA -0.00 0.06 0.28 -0.75 4.58 4.15 1pwbB1 CYS 261 HB2 -0.10 0.08 -0.01 -0.04 2.97 2.90 1pwbB1 CYS 261 HB3 -0.15 -0.10 -0.35 -0.04 2.97 2.32 1pwbB1 THR 262 H -0.05 0.52 -0.11 -0.55 8.28 8.09 1pwbB1 THR 262 HA -0.03 0.32 0.42 -0.75 4.39 4.35 1pwbB1 THR 262 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1pwbB1 THR 262 HG23 -0.05 0.06 0.12 -0.04 1.22 1.30 1pwbB1 GLN 263 H 0.00 0.66 -0.10 -0.55 8.47 8.48 1pwbB1 GLN 263 HA 0.02 0.02 0.47 -0.75 4.36 4.11 1pwbB1 GLN 263 HB2 0.03 0.11 0.09 -0.04 2.15 2.33 1pwbB1 GLN 263 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1pwbB1 GLN 263 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 1pwbB1 GLN 263 HG3 0.00 0.24 0.11 -0.04 2.39 2.69 1pwbB1 GLN 263 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1pwbB1 GLN 263 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1pwbB1 ALA 264 H 0.06 0.31 -0.50 -0.55 8.40 7.73 1pwbB1 ALA 264 HA 0.09 0.05 0.52 -0.75 4.34 4.25 1pwbB1 ALA 264 HB3 0.20 -0.00 0.08 -0.04 1.41 1.65 1pwbB1 GLY 265 H 0.07 0.39 -0.57 -0.55 8.43 7.78 1pwbB1 GLY 265 HA2 0.06 0.01 0.31 -0.51 4.01 3.89 1pwbB1 GLY 265 HA3 0.13 0.05 0.61 -0.51 4.01 4.28 1pwbB1 GLY 266 H 0.02 0.49 -0.06 -0.55 8.43 8.34 1pwbB1 GLY 266 HA2 -0.13 0.12 0.88 -0.51 4.01 4.36 1pwbB1 GLY 266 HA3 -0.65 0.05 0.36 -0.51 4.01 3.26 1pwbB1 GLN 267 H -0.37 0.44 0.31 -0.55 8.47 8.30 1pwbB1 GLN 267 HA -0.11 0.06 0.40 -0.75 4.36 3.95 1pwbB1 GLN 267 HB2 -0.05 -0.08 0.17 -0.04 2.15 2.15 1pwbB1 GLN 267 HB3 -0.07 0.14 -0.19 -0.04 2.02 1.86 1pwbB1 GLN 267 HG2 -0.11 -0.01 -0.09 -0.04 2.40 2.15 1pwbB1 GLN 267 HG3 -0.06 0.24 -0.23 -0.04 2.39 2.30 1pwbB1 GLN 267 HE21 -0.03 -0.09 -0.01 -0.04 6.97 6.80 1pwbB1 GLN 267 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 1pwbB1 LEU 268 H -0.07 0.11 0.15 -0.55 8.37 8.01 1pwbB1 LEU 268 HA -0.06 0.16 0.54 -0.75 4.35 4.23 1pwbB1 LEU 268 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.58 1pwbB1 LEU 268 HB3 0.01 0.10 -0.27 -0.04 1.64 1.44 1pwbB1 LEU 268 HG -0.14 -0.05 -0.04 -0.04 1.64 1.36 1pwbB1 LEU 268 HD13 -0.29 0.03 -0.05 -0.04 0.93 0.59 1pwbB1 LEU 268 HD23 -0.03 0.04 -0.09 -0.04 0.89 0.77 1pwbB1 ALA 269 H 0.00 0.58 0.30 -0.55 8.40 8.73 1pwbB1 ALA 269 HA 0.25 -0.03 0.27 -0.75 4.34 4.07 1pwbB1 ALA 269 HB3 -0.10 0.03 0.03 -0.04 1.41 1.32 1pwbB1 SER 270 H 0.24 0.13 0.02 -0.55 8.46 8.30 1pwbB1 SER 270 HA 0.10 0.10 0.84 -0.75 4.49 4.77 1pwbB1 SER 270 HB2 0.02 -0.02 0.16 -0.04 3.95 4.08 1pwbB1 SER 270 HB3 0.17 -0.04 0.06 -0.04 3.93 4.08 1pwbB1 PRO 271 HA 0.25 -0.03 0.40 -0.51 4.44 4.55 1pwbB1 PRO 271 HB2 0.30 0.01 -0.10 -0.04 2.28 2.45 1pwbB1 PRO 271 HB3 0.18 0.05 -0.25 -0.04 2.02 1.96 1pwbB1 PRO 271 HG2 0.38 0.02 -0.02 -0.04 2.03 2.37 1pwbB1 PRO 271 HG3 0.05 0.10 -0.07 -0.04 2.03 2.07 1pwbB1 PRO 271 HD2 -0.07 0.13 -0.02 -0.04 3.68 3.68 1pwbB1 PRO 271 HD3 -0.01 0.10 -0.29 -0.04 3.65 3.42 1pwbB1 ARG 272 H 0.06 0.10 0.19 -0.55 8.46 8.25 1pwbB1 ARG 272 HA 0.25 0.21 0.81 -0.75 4.34 4.86 1pwbB1 ARG 272 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.91 1pwbB1 ARG 272 HB3 0.04 0.01 0.15 -0.04 1.80 1.96 1pwbB1 ARG 272 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.46 1pwbB1 ARG 272 HG3 0.00 0.31 -0.12 -0.04 1.67 1.81 1pwbB1 ARG 272 HD2 -0.28 0.01 -0.01 -0.04 3.22 2.91 1pwbB1 ARG 272 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.08 1pwbB1 SER 273 H -0.28 0.16 -0.06 -0.55 8.46 7.74 1pwbB1 SER 273 HA -0.46 0.24 0.47 -0.75 4.49 3.98 1pwbB1 SER 273 HB2 -0.13 0.03 0.17 -0.04 3.95 3.97 1pwbB1 SER 273 HB3 -0.10 0.23 -0.19 -0.04 3.93 3.83 1pwbB1 ALA 274 H -0.30 0.26 0.14 -0.55 8.40 7.95 1pwbB1 ALA 274 HA -0.25 0.14 0.41 -0.75 4.34 3.88 1pwbB1 ALA 274 HB3 0.01 0.05 0.08 -0.04 1.41 1.52 1pwbB1 ALA 275 H -0.11 0.09 -0.14 -0.55 8.40 7.69 1pwbB1 ALA 275 HA -0.01 0.16 0.43 -0.75 4.34 4.16 1pwbB1 ALA 275 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1pwbB1 GLU 276 H -0.07 0.02 -0.27 -0.55 8.60 7.74 1pwbB1 GLU 276 HA 0.16 0.14 0.39 -0.75 4.29 4.23 1pwbB1 GLU 276 HB2 0.00 -0.11 0.13 -0.04 2.09 2.07 1pwbB1 GLU 276 HB3 0.26 0.05 0.00 -0.04 1.99 2.26 1pwbB1 GLU 276 HG2 0.01 0.12 -0.02 -0.04 2.34 2.41 1pwbB1 GLU 276 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1pwbB1 ASN 277 H -0.08 0.46 -0.23 -0.55 8.53 8.13 1pwbB1 ASN 277 HA 0.09 0.02 0.36 -0.75 4.76 4.47 1pwbB1 ASN 277 HB2 0.07 0.01 0.02 -0.04 2.88 2.94 1pwbB1 ASN 277 HB3 0.08 0.11 0.06 -0.04 2.79 2.99 1pwbB1 ASN 277 HD21 0.23 0.50 0.07 -0.04 7.03 7.79 1pwbB1 ASN 277 HD22 0.13 -0.03 -0.12 -0.04 7.74 7.69 1pwbB1 ALA 278 H 0.02 0.46 -0.21 -0.55 8.40 8.12 1pwbB1 ALA 278 HA 0.03 0.06 0.42 -0.75 4.34 4.10 1pwbB1 ALA 278 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1pwbB1 ALA 279 H 0.07 0.38 -0.27 -0.55 8.40 8.03 1pwbB1 ALA 279 HA 0.06 0.07 0.43 -0.75 4.34 4.15 1pwbB1 ALA 279 HB3 0.20 0.02 0.01 -0.04 1.41 1.59 1pwbB1 LEU 280 H -0.08 0.52 -0.12 -0.55 8.37 8.14 1pwbB1 LEU 280 HA -0.43 0.04 0.37 -0.75 4.35 3.57 1pwbB1 LEU 280 HB2 -1.34 -0.04 0.04 -0.04 1.64 0.25 1pwbB1 LEU 280 HB3 -0.30 0.11 0.11 -0.04 1.64 1.52 1pwbB1 LEU 280 HG -0.26 0.01 -0.30 -0.04 1.64 1.05 1pwbB1 LEU 280 HD13 -0.53 -0.01 -0.03 -0.04 0.93 0.32 1pwbB1 LEU 280 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.39 1pwbB1 GLN 281 H -0.05 0.53 -0.26 -0.55 8.47 8.14 1pwbB1 GLN 281 HA -0.03 -0.02 0.33 -0.75 4.36 3.89 1pwbB1 GLN 281 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1pwbB1 GLN 281 HB3 0.01 0.16 0.10 -0.04 2.02 2.25 1pwbB1 GLN 281 HG2 0.02 -0.02 -0.19 -0.04 2.40 2.17 1pwbB1 GLN 281 HG3 0.04 -0.07 -0.09 -0.04 2.39 2.22 1pwbB1 GLN 281 HE21 0.03 -0.03 -0.15 -0.04 6.97 6.79 1pwbB1 GLN 281 HE22 0.04 0.38 0.01 -0.04 7.69 8.08 1pwbB1 GLN 282 H -0.01 0.38 -0.49 -0.55 8.47 7.80 1pwbB1 GLN 282 HA 0.01 0.00 0.41 -0.75 4.36 4.02 1pwbB1 GLN 282 HB2 0.02 0.32 0.16 -0.04 2.15 2.61 1pwbB1 GLN 282 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 1pwbB1 GLN 282 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 1pwbB1 GLN 282 HG3 0.02 0.18 0.10 -0.04 2.39 2.65 1pwbB1 GLN 282 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1pwbB1 GLN 282 HE22 0.03 -0.01 0.02 -0.04 7.69 7.68 1pwbB1 LEU 283 H -0.04 0.36 -0.21 -0.55 8.37 7.94 1pwbB1 LEU 283 HA -0.02 0.11 0.48 -0.75 4.35 4.17 1pwbB1 LEU 283 HB2 -0.07 0.11 0.10 -0.04 1.64 1.73 1pwbB1 LEU 283 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.45 1pwbB1 LEU 283 HG 0.02 0.03 -0.10 -0.04 1.64 1.54 1pwbB1 LEU 283 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 1pwbB1 LEU 283 HD23 0.00 0.01 -0.19 -0.04 0.89 0.67 1pwbB1 VAL 284 H -0.05 0.39 -0.17 -0.55 8.24 7.86 1pwbB1 VAL 284 HA -0.04 0.09 0.36 -0.75 4.13 3.79 1pwbB1 VAL 284 HB -0.02 0.12 0.07 -0.04 2.12 2.24 1pwbB1 VAL 284 HG13 0.00 0.06 -0.41 -0.04 0.97 0.58 1pwbB1 VAL 284 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.81 1pwbB1 VAL 285 H -0.01 0.68 -0.14 -0.55 8.24 8.22 1pwbB1 VAL 285 HA 0.01 -0.06 0.43 -0.75 4.13 3.75 1pwbB1 VAL 285 HB 0.01 0.11 0.19 -0.04 2.12 2.38 1pwbB1 VAL 285 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1pwbB1 VAL 285 HG23 0.02 -0.01 0.09 -0.04 0.95 1.00 1pwbB1 ALA 286 H -0.01 0.52 -0.17 -0.55 8.40 8.20 1pwbB1 ALA 286 HA -0.00 -0.02 0.40 -0.75 4.34 3.96 1pwbB1 ALA 286 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 1pwbB1 LYS 287 H -0.02 0.53 -0.15 -0.55 8.42 8.23 1pwbB1 LYS 287 HA -0.02 0.10 0.61 -0.75 4.32 4.27 1pwbB1 LYS 287 HB2 -0.03 0.03 0.05 -0.04 1.87 1.88 1pwbB1 LYS 287 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1pwbB1 LYS 287 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 1pwbB1 LYS 287 HG3 -0.04 -0.12 -0.01 -0.04 1.46 1.24 1pwbB1 LYS 287 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1pwbB1 LYS 287 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 1pwbB1 LYS 287 HE2 -0.05 0.05 -0.03 -0.04 2.99 2.92 1pwbB1 LYS 287 HE3 -0.05 -0.13 -0.00 -0.04 2.99 2.76 1pwbB1 ASN 288 H -0.01 0.27 -0.52 -0.55 8.53 7.73 1pwbB1 ASN 288 HA 0.00 -0.04 0.33 -0.75 4.76 4.30 1pwbB1 ASN 288 HB2 -0.00 0.09 -0.11 -0.04 2.88 2.83 1pwbB1 ASN 288 HB3 -0.00 0.11 0.10 -0.04 2.79 2.95 1pwbB1 ASN 288 HD21 -0.00 -0.09 0.06 -0.04 7.03 6.96 1pwbB1 ASN 288 HD22 -0.00 0.04 0.09 -0.04 7.74 7.83 1pwbB1 GLU 289 H -0.01 0.39 -0.17 -0.55 8.60 8.26 1pwbB1 GLU 289 HA -0.00 0.05 0.76 -0.75 4.29 4.35 1pwbB1 GLU 289 HB2 -0.02 -0.04 -0.09 -0.04 2.09 1.90 1pwbB1 GLU 289 HB3 -0.03 -0.06 -0.06 -0.04 1.99 1.80 1pwbB1 GLU 289 HG2 -0.00 0.31 -0.45 -0.04 2.34 2.16 1pwbB1 GLU 289 HG3 -0.00 -0.02 -0.12 -0.04 2.34 2.15 1pwbB1 ALA 290 H 0.01 0.09 0.09 -0.55 8.40 8.04 1pwbB1 ALA 290 HA 0.00 0.19 0.50 -0.75 4.34 4.28 1pwbB1 ALA 290 HB3 0.06 -0.03 0.01 -0.04 1.41 1.41 1pwbB1 ALA 291 H -0.12 0.32 0.31 -0.55 8.40 8.36 1pwbB1 ALA 291 HA -0.16 0.10 1.03 -0.75 4.34 4.56 1pwbB1 ALA 291 HB3 -0.10 0.03 0.01 -0.04 1.41 1.31 1pwbB1 PHE 292 H 0.02 0.37 0.18 -0.55 8.34 8.36 1pwbB1 PHE 292 HA -0.06 0.17 0.81 -0.75 4.62 4.78 1pwbB1 PHE 292 HB2 0.02 -0.01 0.15 -0.04 3.15 3.27 1pwbB1 PHE 292 HB3 0.14 0.17 0.06 -0.04 3.06 3.39 1pwbB1 PHE 292 HD2 0.05 0.15 -0.02 -0.04 7.28 7.41 1pwbB1 PHE 292 HE2 0.07 0.04 -0.05 -0.04 7.38 7.39 1pwbB1 PHE 292 HZ 0.08 0.06 -0.08 -0.04 7.32 7.34 1pwbB1 LEU 293 H 0.07 0.52 0.37 -0.55 8.37 8.78 1pwbB1 LEU 293 HA -0.11 0.25 0.78 -0.75 4.35 4.52 1pwbB1 LEU 293 HB2 -0.34 -0.05 0.05 -0.04 1.64 1.25 1pwbB1 LEU 293 HB3 -0.35 -0.05 0.17 -0.04 1.64 1.37 1pwbB1 LEU 293 HG -0.55 0.01 -0.29 -0.04 1.64 0.77 1pwbB1 LEU 293 HD13 -1.81 -0.02 -0.14 -0.04 0.93 -1.08 1pwbB1 LEU 293 HD23 -0.35 0.03 -0.19 -0.04 0.89 0.34 1pwbB1 SER 294 H 0.00 0.42 0.14 -0.55 8.46 8.47 1pwbB1 SER 294 HA 0.18 0.10 0.59 -0.75 4.49 4.61 1pwbB1 SER 294 HB2 0.09 -0.07 0.12 -0.04 3.95 4.04 1pwbB1 SER 294 HB3 0.06 0.25 -0.13 -0.04 3.93 4.07 1pwbB1 MET 295 H -0.01 -0.01 -0.08 -0.55 8.47 7.81 1pwbB1 MET 295 HA 0.07 0.29 0.65 -0.75 4.52 4.77 1pwbB1 MET 295 HB2 -0.05 -0.08 -0.04 -0.04 2.15 1.94 1pwbB1 MET 295 HB3 0.06 0.03 -0.11 -0.04 2.03 1.97 1pwbB1 MET 295 HG2 -0.31 0.00 -0.18 -0.04 2.63 2.10 1pwbB1 MET 295 HG3 0.03 -0.00 -0.15 -0.04 2.56 2.40 1pwbB1 MET 295 HE3 -0.30 0.01 -0.04 -0.04 2.10 1.74 1pwbB1 THR 296 H 0.04 0.46 0.38 -0.55 8.28 8.61 1pwbB1 THR 296 HA 0.10 0.25 0.83 -0.75 4.39 4.82 1pwbB1 THR 296 HB -0.24 0.09 0.19 -0.04 4.32 4.31 1pwbB1 THR 296 HG23 -0.42 0.04 -0.20 -0.04 1.22 0.60 1pwbB1 ASP 297 H -0.47 0.39 0.15 -0.55 8.40 7.92 1pwbB1 ASP 297 HA -0.38 0.41 0.83 -0.75 4.63 4.74 1pwbB1 ASP 297 HB2 -0.53 0.10 -0.03 -0.04 2.71 2.21 1pwbB1 ASP 297 HB3 -1.87 -0.03 -0.35 -0.04 2.70 0.41 1pwbB1 SER 298 H -0.19 0.14 -0.29 -0.55 8.46 7.58 1pwbB1 SER 298 HA -0.13 0.06 0.37 -0.75 4.49 4.04 1pwbB1 SER 298 HB2 -0.09 0.02 0.02 -0.04 3.95 3.86 1pwbB1 SER 298 HB3 -0.07 0.06 -0.05 -0.04 3.93 3.83 1pwbB1 LYS 299 H -0.10 0.06 -0.21 -0.55 8.42 7.62 1pwbB1 LYS 299 HA -0.05 0.11 0.51 -0.75 4.32 4.14 1pwbB1 LYS 299 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1pwbB1 LYS 299 HB3 -0.05 -0.02 0.09 -0.04 1.79 1.77 1pwbB1 LYS 299 HG2 -0.03 0.02 -0.27 -0.04 1.46 1.14 1pwbB1 LYS 299 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.38 1pwbB1 LYS 299 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1pwbB1 LYS 299 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 1pwbB1 LYS 299 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1pwbB1 LYS 299 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1pwbB1 THR 300 H -0.10 0.12 -0.13 -0.55 8.28 7.63 1pwbB1 THR 300 HA -0.06 0.17 0.88 -0.75 4.39 4.63 1pwbB1 THR 300 HB -0.06 -0.01 0.12 -0.04 4.32 4.33 1pwbB1 THR 300 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 1pwbB1 GLU 301 H -0.08 0.16 0.02 -0.55 8.60 8.16 1pwbB1 GLU 301 HA -0.17 0.08 0.38 -0.75 4.29 3.84 1pwbB1 GLU 301 HB2 -0.07 0.06 0.09 -0.04 2.09 2.12 1pwbB1 GLU 301 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.99 1pwbB1 GLU 301 HG2 -0.05 0.01 -0.04 -0.04 2.34 2.22 1pwbB1 GLU 301 HG3 -0.06 0.02 -0.27 -0.04 2.34 1.99 1pwbB1 GLY 302 H -0.20 0.09 0.14 -0.55 8.43 7.91 1pwbB1 GLY 302 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 1pwbB1 GLY 302 HA3 -0.04 0.17 0.62 -0.51 4.01 4.24 1pwbB1 LYS 303 H -0.16 0.61 -0.26 -0.55 8.42 8.06 1pwbB1 LYS 303 HA 0.04 0.13 0.96 -0.75 4.32 4.70 1pwbB1 LYS 303 HB2 -0.06 0.09 0.15 -0.04 1.87 2.01 1pwbB1 LYS 303 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1pwbB1 LYS 303 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 1pwbB1 LYS 303 HG3 -0.03 0.04 -0.29 -0.04 1.46 1.15 1pwbB1 LYS 303 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1pwbB1 LYS 303 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1pwbB1 LYS 303 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1pwbB1 LYS 303 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1pwbB1 PHE 304 H 0.33 0.17 0.03 -0.55 8.34 8.31 1pwbB1 PHE 304 HA 0.01 0.20 0.43 -0.75 4.62 4.51 1pwbB1 PHE 304 HB2 0.22 -0.01 0.05 -0.04 3.15 3.37 1pwbB1 PHE 304 HB3 0.10 0.00 -0.16 -0.04 3.06 2.97 1pwbB1 PHE 304 HD2 0.08 0.07 -0.30 -0.04 7.28 7.08 1pwbB1 PHE 304 HE2 -0.03 0.05 -0.24 -0.04 7.38 7.11 1pwbB1 PHE 304 HZ 0.02 0.02 -0.09 -0.04 7.32 7.22 1pwbB1 THR 305 H 0.02 0.49 0.34 -0.55 8.28 8.58 1pwbB1 THR 305 HA -0.11 0.18 0.90 -0.75 4.39 4.61 1pwbB1 THR 305 HB 0.03 -0.00 -0.27 -0.04 4.32 4.04 1pwbB1 THR 305 HG23 0.00 0.02 -0.35 -0.04 1.22 0.85 1pwbB1 TYR 306 H 0.01 0.59 0.16 -0.55 8.29 8.50 1pwbB1 TYR 306 HA 0.07 0.12 0.51 -0.75 4.56 4.50 1pwbB1 TYR 306 HB2 0.05 -0.14 0.09 -0.04 3.06 3.02 1pwbB1 TYR 306 HB3 0.04 0.05 0.11 -0.04 2.98 3.14 1pwbB1 TYR 306 HD2 0.06 -0.00 -0.09 -0.04 7.15 7.08 1pwbB1 TYR 306 HE2 0.10 0.13 -0.10 -0.04 6.85 6.94 1pwbB1 PRO 307 HA 0.09 0.11 0.39 -0.51 4.44 4.52 1pwbB1 PRO 307 HB2 0.05 0.04 0.01 -0.04 2.28 2.34 1pwbB1 PRO 307 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 1pwbB1 PRO 307 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 1pwbB1 PRO 307 HG3 0.11 0.15 0.12 -0.04 2.03 2.36 1pwbB1 PRO 307 HD2 0.17 0.08 0.16 -0.04 3.68 4.05 1pwbB1 PRO 307 HD3 0.21 0.10 0.10 -0.04 3.65 4.01 1pwbB1 THR 308 H 0.13 -0.01 -0.50 -0.55 8.28 7.36 1pwbB1 THR 308 HA 0.05 0.18 0.55 -0.75 4.39 4.41 1pwbB1 THR 308 HB 0.04 0.05 0.08 -0.04 4.32 4.45 1pwbB1 THR 308 HG23 0.02 0.01 -0.02 -0.04 1.22 1.20 1pwbB1 GLY 309 H 0.11 0.62 -0.23 -0.55 8.43 8.38 1pwbB1 GLY 309 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 1pwbB1 GLY 309 HA3 0.05 0.17 0.69 -0.51 4.01 4.40 1pwbB1 GLU 310 H 0.16 -0.06 -0.21 -0.55 8.60 7.94 1pwbB1 GLU 310 HA 0.11 0.10 0.49 -0.75 4.29 4.24 1pwbB1 GLU 310 HB2 0.12 0.04 0.02 -0.04 2.09 2.23 1pwbB1 GLU 310 HB3 0.24 -0.13 0.06 -0.04 1.99 2.13 1pwbB1 GLU 310 HG2 0.37 0.30 -0.32 -0.04 2.34 2.65 1pwbB1 GLU 310 HG3 0.16 -0.02 0.02 -0.04 2.34 2.45 1pwbB1 SER 311 H 0.10 0.09 0.16 -0.55 8.46 8.27 1pwbB1 SER 311 HA 0.03 0.18 0.56 -0.75 4.49 4.51 1pwbB1 SER 311 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 1pwbB1 SER 311 HB3 0.07 0.05 0.08 -0.04 3.93 4.09 1pwbB1 LEU 312 H 0.01 0.24 0.19 -0.55 8.37 8.27 1pwbB1 LEU 312 HA -0.16 -0.01 0.37 -0.75 4.35 3.79 1pwbB1 LEU 312 HB2 0.10 -0.01 0.06 -0.04 1.64 1.76 1pwbB1 LEU 312 HB3 0.10 0.08 -0.01 -0.04 1.64 1.77 1pwbB1 LEU 312 HG 0.09 0.19 -0.02 -0.04 1.64 1.87 1pwbB1 LEU 312 HD13 0.26 0.01 -0.04 -0.04 0.93 1.12 1pwbB1 LEU 312 HD23 -0.40 -0.01 -0.15 -0.04 0.89 0.29 1pwbB1 VAL 313 H 0.44 0.11 0.21 -0.55 8.24 8.45 1pwbB1 VAL 313 HA 0.15 0.21 0.85 -0.75 4.13 4.59 1pwbB1 VAL 313 HB 0.13 -0.01 0.17 -0.04 2.12 2.37 1pwbB1 VAL 313 HG13 0.19 0.02 -0.03 -0.04 0.97 1.11 1pwbB1 VAL 313 HG23 0.22 0.01 0.01 -0.04 0.95 1.15 1pwbB1 TYR 314 H 0.26 0.16 0.05 -0.55 8.29 8.20 1pwbB1 TYR 314 HA -0.03 0.12 0.49 -0.75 4.56 4.39 1pwbB1 TYR 314 HB2 0.04 0.21 -0.30 -0.04 3.06 2.97 1pwbB1 TYR 314 HB3 0.13 -0.04 -0.26 -0.04 2.98 2.77 1pwbB1 TYR 314 HD2 0.06 0.12 -0.25 -0.04 7.15 7.04 1pwbB1 TYR 314 HE2 -0.08 0.01 -0.18 -0.04 6.85 6.56 1pwbB1 SER 315 H -1.14 0.35 0.13 -0.55 8.46 7.26 1pwbB1 SER 315 HA -2.00 0.12 0.47 -0.75 4.49 2.33 1pwbB1 SER 315 HB2 -1.26 -0.06 0.06 -0.04 3.95 2.65 1pwbB1 SER 315 HB3 -0.30 0.09 -0.22 -0.04 3.93 3.46 1pwbB1 ASN 316 H -3.11 0.14 -0.02 -0.55 8.53 5.00 1pwbB1 ASN 316 HA -0.74 0.22 0.70 -0.75 4.76 4.19 1pwbB1 ASN 316 HB2 -0.80 -0.04 -0.18 -0.04 2.88 1.82 1pwbB1 ASN 316 HB3 -1.23 0.04 0.13 -0.04 2.79 1.70 1pwbB1 ASN 316 HD21 -0.05 -0.02 -0.16 -0.04 7.03 6.77 1pwbB1 ASN 316 HD22 -0.07 0.38 -0.04 -0.04 7.74 7.97 1pwbB1 TRP 317 H -0.56 0.11 -0.09 -0.55 7.97 6.88 1pwbB1 TRP 317 HA -0.07 -0.05 0.40 -0.75 4.62 4.15 1pwbB1 TRP 317 HB2 -0.15 -0.01 0.03 -0.04 3.23 3.06 1pwbB1 TRP 317 HB3 -0.07 0.19 -0.08 -0.04 3.23 3.23 1pwbB1 TRP 317 HD1 -0.19 0.02 -0.03 -0.04 7.22 6.98 1pwbB1 TRP 317 HE1 -0.10 0.02 -0.03 -0.04 10.20 10.05 1pwbB1 TRP 317 HE3 0.01 0.11 -0.33 -0.04 7.59 7.34 1pwbB1 TRP 317 HZ2 -0.54 0.01 -0.07 -0.04 7.44 6.80 1pwbB1 TRP 317 HZ3 -0.16 -0.10 -0.30 -0.04 7.13 6.53 1pwbB1 TRP 317 HH2 -1.24 0.02 -0.16 -0.04 7.19 5.76 1pwbB1 ALA 318 H 0.29 0.57 0.34 -0.55 8.40 9.05 1pwbB1 ALA 318 HA 0.11 0.07 0.52 -0.75 4.34 4.29 1pwbB1 ALA 318 HB3 0.23 -0.02 0.08 -0.04 1.41 1.66 1pwbB1 PRO 319 HA 0.03 0.03 0.44 -0.51 4.44 4.43 1pwbB1 PRO 319 HB2 0.03 0.01 0.07 -0.04 2.28 2.34 1pwbB1 PRO 319 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1pwbB1 PRO 319 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 1pwbB1 PRO 319 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1pwbB1 PRO 319 HD2 0.07 0.07 0.20 -0.04 3.68 3.97 1pwbB1 PRO 319 HD3 0.06 0.14 0.24 -0.04 3.65 4.05 1pwbB1 GLY 320 H -0.01 0.15 0.15 -0.55 8.43 8.18 1pwbB1 GLY 320 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1pwbB1 GLY 320 HA3 -0.00 0.10 0.54 -0.51 4.01 4.14 1pwbB1 GLU 321 H 0.01 0.53 -0.32 -0.55 8.60 8.27 1pwbB1 GLU 321 HA -0.14 -0.00 0.65 -0.75 4.29 4.05 1pwbB1 GLU 321 HB2 0.23 0.08 0.07 -0.04 2.09 2.43 1pwbB1 GLU 321 HB3 0.05 -0.27 0.16 -0.04 1.99 1.88 1pwbB1 GLU 321 HG2 0.10 0.18 -0.29 -0.04 2.34 2.29 1pwbB1 GLU 321 HG3 0.21 0.03 0.08 -0.04 2.34 2.61 1pwbB1 PRO 322 HA -0.32 -0.11 0.47 -0.51 4.44 3.97 1pwbB1 PRO 322 HB2 -0.19 -0.02 0.03 -0.04 2.28 2.06 1pwbB1 PRO 322 HB3 -1.04 -0.01 0.09 -0.04 2.02 1.02 1pwbB1 PRO 322 HG2 -0.38 0.08 0.09 -0.04 2.03 1.78 1pwbB1 PRO 322 HG3 -0.93 0.03 0.06 -0.04 2.03 1.14 1pwbB1 PRO 322 HD2 -0.84 0.16 0.28 -0.04 3.68 3.23 1pwbB1 PRO 322 HD3 -2.93 0.05 0.21 -0.04 3.65 0.93 1pwbB1 ASN 323 H -0.06 0.01 0.22 -0.55 8.53 8.15 1pwbB1 ASN 323 HA -0.07 0.34 0.99 -0.75 4.76 5.26 1pwbB1 ASN 323 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 1pwbB1 ASN 323 HB3 -0.04 0.36 0.04 -0.04 2.79 3.11 1pwbB1 ASN 323 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1pwbB1 ASN 323 HD22 0.01 0.09 -0.00 -0.04 7.74 7.79 1pwbB1 ASP 324 H -0.00 0.04 0.04 -0.55 8.40 7.93 1pwbB1 ASP 324 HA 0.03 0.02 0.33 -0.75 4.63 4.26 1pwbB1 ASP 324 HB2 -0.01 0.03 -0.11 -0.04 2.71 2.58 1pwbB1 ASP 324 HB3 -0.01 0.14 -0.01 -0.04 2.70 2.78 1pwbB1 ASP 325 H 0.02 0.01 -0.27 -0.55 8.40 7.62 1pwbB1 ASP 325 HA 0.01 0.12 0.35 -0.75 4.63 4.36 1pwbB1 ASP 325 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 1pwbB1 ASP 325 HB3 0.04 -0.03 0.03 -0.04 2.70 2.69 1pwbB1 GLY 326 H 0.01 0.19 0.20 -0.55 8.43 8.28 1pwbB1 GLY 326 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1pwbB1 GLY 326 HA3 0.01 0.06 0.43 -0.51 4.01 4.01 1pwbB1 GLY 327 H 0.00 0.50 -0.27 -0.55 8.43 8.12 1pwbB1 GLY 327 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 1pwbB1 GLY 327 HA3 -0.01 0.05 0.43 -0.51 4.01 3.97 1pwbB1 SER 328 H 0.01 0.34 -0.51 -0.55 8.46 7.76 1pwbB1 SER 328 HA -0.01 0.17 0.70 -0.75 4.49 4.60 1pwbB1 SER 328 HB2 0.01 -0.11 0.14 -0.04 3.95 3.94 1pwbB1 SER 328 HB3 0.00 0.15 -0.26 -0.04 3.93 3.78 1pwbB1 GLU 329 H 0.01 0.19 -0.17 -0.55 8.60 8.09 1pwbB1 GLU 329 HA 0.05 0.11 0.63 -0.75 4.29 4.32 1pwbB1 GLU 329 HB2 0.06 -0.17 0.05 -0.04 2.09 1.99 1pwbB1 GLU 329 HB3 0.10 0.02 -0.44 -0.04 1.99 1.62 1pwbB1 GLU 329 HG2 0.06 -0.03 -0.22 -0.04 2.34 2.11 1pwbB1 GLU 329 HG3 0.04 0.22 -0.31 -0.04 2.34 2.25 1pwbB1 ASP 330 H -0.01 0.11 0.04 -0.55 8.40 7.99 1pwbB1 ASP 330 HA -0.03 0.21 0.93 -0.75 4.63 4.98 1pwbB1 ASP 330 HB2 -0.11 0.01 -0.01 -0.04 2.71 2.56 1pwbB1 ASP 330 HB3 -0.17 -0.13 -0.02 -0.04 2.70 2.35 1pwbB1 CYS 331 H 0.03 0.34 0.18 -0.55 8.50 8.50 1pwbB1 CYS 331 HA -0.16 0.33 0.97 -0.75 4.58 4.96 1pwbB1 CYS 331 HB2 -0.05 0.09 -0.03 -0.04 2.97 2.94 1pwbB1 CYS 331 HB3 -0.21 0.07 0.09 -0.04 2.97 2.87 1pwbB1 VAL 332 H 0.03 0.33 0.21 -0.55 8.24 8.26 1pwbB1 VAL 332 HA 0.07 0.18 1.10 -0.75 4.13 4.73 1pwbB1 VAL 332 HB -0.27 -0.03 0.03 -0.04 2.12 1.81 1pwbB1 VAL 332 HG13 -0.52 -0.00 -0.21 -0.04 0.97 0.19 1pwbB1 VAL 332 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.62 1pwbB1 GLU 333 H -0.11 0.61 0.31 -0.55 8.60 8.87 1pwbB1 GLU 333 HA -0.17 0.42 1.01 -0.75 4.29 4.80 1pwbB1 GLU 333 HB2 -0.24 0.03 -0.12 -0.04 2.09 1.72 1pwbB1 GLU 333 HB3 -0.18 -0.05 -0.19 -0.04 1.99 1.52 1pwbB1 GLU 333 HG2 -0.16 0.17 0.00 -0.04 2.34 2.31 1pwbB1 GLU 333 HG3 -0.58 -0.05 -0.26 -0.04 2.34 1.41 1pwbB1 ILE 334 H -0.25 0.57 0.27 -0.55 8.25 8.29 1pwbB1 ILE 334 HA -0.24 0.25 0.88 -0.75 4.18 4.32 1pwbB1 ILE 334 HB -0.39 -0.05 -0.13 -0.04 1.89 1.29 1pwbB1 ILE 334 HG12 0.01 0.14 -0.25 -0.04 1.49 1.36 1pwbB1 ILE 334 HG13 0.16 0.07 -0.31 -0.04 1.21 1.08 1pwbB1 ILE 334 HG23 -0.18 0.03 -0.01 -0.04 0.93 0.73 1pwbB1 ILE 334 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 1pwbB1 PHE 335 H -0.10 0.68 0.14 -0.55 8.34 8.50 1pwbB1 PHE 335 HA -0.01 0.12 0.58 -0.75 4.62 4.56 1pwbB1 PHE 335 HB2 0.04 -0.09 0.04 -0.04 3.15 3.11 1pwbB1 PHE 335 HB3 0.02 -0.09 0.13 -0.04 3.06 3.08 1pwbB1 PHE 335 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.14 1pwbB1 PHE 335 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 1pwbB1 PHE 335 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.22 1pwbB1 THR 336 H 0.16 0.17 0.09 -0.55 8.28 8.15 1pwbB1 THR 336 HA 0.05 0.16 0.29 -0.75 4.39 4.14 1pwbB1 THR 336 HB 0.03 0.07 0.03 -0.04 4.32 4.41 1pwbB1 THR 336 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 1pwbB1 ASN 337 H 0.15 -0.03 -0.35 -0.55 8.53 7.76 1pwbB1 ASN 337 HA 0.05 0.24 0.68 -0.75 4.76 4.98 1pwbB1 ASN 337 HB2 0.05 0.06 0.13 -0.04 2.88 3.08 1pwbB1 ASN 337 HB3 0.04 0.01 0.02 -0.04 2.79 2.83 1pwbB1 ASN 337 HD21 0.12 0.01 -0.02 -0.04 7.03 7.09 1pwbB1 ASN 337 HD22 0.04 0.05 -0.00 -0.04 7.74 7.79 1pwbB1 GLY 338 H 0.12 0.46 -0.57 -0.55 8.43 7.89 1pwbB1 GLY 338 HA2 0.11 0.07 0.22 -0.51 4.01 3.90 1pwbB1 GLY 338 HA3 0.08 0.10 0.38 -0.51 4.01 4.07 1pwbB1 LYS 339 H 0.19 -0.07 -0.46 -0.55 8.42 7.53 1pwbB1 LYS 339 HA 0.02 0.31 0.60 -0.75 4.32 4.49 1pwbB1 LYS 339 HB2 0.32 -0.13 -0.00 -0.04 1.87 2.01 1pwbB1 LYS 339 HB3 0.18 0.03 0.02 -0.04 1.79 1.98 1pwbB1 LYS 339 HG2 0.08 0.06 -0.12 -0.04 1.46 1.45 1pwbB1 LYS 339 HG3 0.10 -0.04 -0.02 -0.04 1.46 1.46 1pwbB1 LYS 339 HD2 0.02 0.05 -0.19 -0.04 1.69 1.53 1pwbB1 LYS 339 HD3 -0.06 0.13 -0.09 -0.04 1.68 1.62 1pwbB1 LYS 339 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1pwbB1 LYS 339 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1pwbB1 TRP 340 H 0.03 0.57 0.23 -0.55 7.97 8.25 1pwbB1 TRP 340 HA -0.35 0.37 0.98 -0.75 4.62 4.87 1pwbB1 TRP 340 HB2 -0.63 -0.13 -0.19 -0.04 3.23 2.24 1pwbB1 TRP 340 HB3 -0.61 -0.01 -0.07 -0.04 3.23 2.50 1pwbB1 TRP 340 HD1 -0.21 0.04 -0.57 -0.04 7.22 6.44 1pwbB1 TRP 340 HE1 -0.09 0.06 -0.10 -0.04 10.20 10.04 1pwbB1 TRP 340 HE3 -2.00 0.02 -0.09 -0.04 7.59 5.48 1pwbB1 TRP 340 HZ2 0.11 0.03 -0.14 -0.04 7.44 7.40 1pwbB1 TRP 340 HZ3 -0.56 0.06 0.03 -0.04 7.13 6.62 1pwbB1 TRP 340 HH2 -0.03 0.22 -0.07 -0.04 7.19 7.27 1pwbB1 ASN 341 H -0.10 0.58 0.28 -0.55 8.53 8.74 1pwbB1 ASN 341 HA 0.29 0.04 0.74 -0.75 4.76 5.08 1pwbB1 ASN 341 HB2 0.12 0.06 -0.14 -0.04 2.88 2.87 1pwbB1 ASN 341 HB3 -0.36 -0.00 -0.03 -0.04 2.79 2.36 1pwbB1 ASN 341 HD21 0.17 0.00 -0.09 -0.04 7.03 7.08 1pwbB1 ASN 341 HD22 0.21 -0.05 -0.15 -0.04 7.74 7.70 1pwbB1 ASP 342 H 0.19 0.02 0.18 -0.55 8.40 8.24 1pwbB1 ASP 342 HA 0.20 0.30 0.84 -0.75 4.63 5.22 1pwbB1 ASP 342 HB2 0.26 0.16 -0.01 -0.04 2.71 3.08 1pwbB1 ASP 342 HB3 0.09 0.01 0.08 -0.04 2.70 2.83 1pwbB1 ARG 343 H 0.15 0.74 0.18 -0.55 8.46 8.98 1pwbB1 ARG 343 HA 0.10 0.12 0.72 -0.75 4.34 4.52 1pwbB1 ARG 343 HB2 0.08 0.06 -0.36 -0.04 1.90 1.64 1pwbB1 ARG 343 HB3 0.17 0.02 -0.23 -0.04 1.80 1.72 1pwbB1 ARG 343 HG2 0.06 0.04 -0.11 -0.04 1.67 1.62 1pwbB1 ARG 343 HG3 0.10 -0.11 0.06 -0.04 1.67 1.68 1pwbB1 ARG 343 HD2 0.09 0.01 0.08 -0.04 3.22 3.36 1pwbB1 ARG 343 HD3 0.11 0.02 -0.09 -0.04 3.22 3.22 1pwbB1 ALA 344 H 0.09 0.18 0.13 -0.55 8.40 8.26 1pwbB1 ALA 344 HA 0.05 0.08 0.67 -0.75 4.34 4.39 1pwbB1 ALA 344 HB3 0.07 0.03 0.16 -0.04 1.41 1.63 1pwbB1 CYS 345 H 0.00 0.15 0.28 -0.55 8.50 8.38 1pwbB1 CYS 345 HA -0.05 0.14 0.44 -0.75 4.58 4.36 1pwbB1 CYS 345 HB2 -0.05 0.04 0.10 -0.04 2.97 3.03 1pwbB1 CYS 345 HB3 -0.09 -0.03 0.14 -0.04 2.97 2.95 1pwbB1 GLY 346 H 0.08 0.03 -0.34 -0.55 8.43 7.65 1pwbB1 GLY 346 HA2 0.10 0.07 0.54 -0.51 4.01 4.21 1pwbB1 GLY 346 HA3 0.08 0.03 0.27 -0.51 4.01 3.88 1pwbB1 GLU 347 H 0.22 0.30 -0.32 -0.55 8.60 8.25 1pwbB1 GLU 347 HA 0.10 0.06 0.43 -0.75 4.29 4.13 1pwbB1 GLU 347 HB2 0.19 0.09 -0.05 -0.04 2.09 2.29 1pwbB1 GLU 347 HB3 0.05 0.05 -0.05 -0.04 1.99 1.99 1pwbB1 GLU 347 HG2 0.11 -0.09 0.04 -0.04 2.34 2.36 1pwbB1 GLU 347 HG3 0.08 -0.04 0.01 -0.04 2.34 2.35 1pwbB1 LYS 348 H 0.06 0.14 0.08 -0.55 8.42 8.14 1pwbB1 LYS 348 HA 0.17 0.18 0.36 -0.75 4.32 4.27 1pwbB1 LYS 348 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1pwbB1 LYS 348 HB3 0.07 0.01 -0.25 -0.04 1.79 1.57 1pwbB1 LYS 348 HG2 0.10 -0.02 -0.21 -0.04 1.46 1.29 1pwbB1 LYS 348 HG3 0.08 0.01 -0.11 -0.04 1.46 1.40 1pwbB1 LYS 348 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1pwbB1 LYS 348 HD3 0.06 0.06 -0.11 -0.04 1.68 1.65 1pwbB1 LYS 348 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1pwbB1 LYS 348 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.98 1pwbB1 ARG 349 H 0.03 0.55 0.20 -0.55 8.46 8.68 1pwbB1 ARG 349 HA -0.16 0.21 0.84 -0.75 4.34 4.47 1pwbB1 ARG 349 HB2 -1.22 -0.02 -0.06 -0.04 1.90 0.55 1pwbB1 ARG 349 HB3 -0.45 0.06 -0.06 -0.04 1.80 1.30 1pwbB1 ARG 349 HG2 -0.75 -0.09 -0.66 -0.04 1.67 0.14 1pwbB1 ARG 349 HG3 -1.05 -0.05 -0.34 -0.04 1.67 0.20 1pwbB1 ARG 349 HD2 -0.23 0.03 -0.22 -0.04 3.22 2.77 1pwbB1 ARG 349 HD3 -0.19 0.22 -0.00 -0.04 3.22 3.21 1pwbB1 LEU 350 H -0.11 0.63 0.21 -0.55 8.37 8.56 1pwbB1 LEU 350 HA -0.04 0.09 0.27 -0.75 4.35 3.92 1pwbB1 LEU 350 HB2 -0.05 0.04 -0.11 -0.04 1.64 1.47 1pwbB1 LEU 350 HB3 -0.08 -0.05 -0.15 -0.04 1.64 1.32 1pwbB1 LEU 350 HG -0.09 -0.01 -0.29 -0.04 1.64 1.21 1pwbB1 LEU 350 HD13 -0.06 0.01 -0.19 -0.04 0.93 0.65 1pwbB1 LEU 350 HD23 -0.06 0.00 -0.14 -0.04 0.89 0.65 1pwbB1 VAL 351 H -0.13 0.52 0.36 -0.55 8.24 8.44 1pwbB1 VAL 351 HA -0.01 0.09 0.78 -0.75 4.13 4.23 1pwbB1 VAL 351 HB -0.37 -0.07 0.24 -0.04 2.12 1.88 1pwbB1 VAL 351 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.75 1pwbB1 VAL 351 HG23 0.07 0.02 0.02 -0.04 0.95 1.02 1pwbB1 VAL 352 H -0.03 0.29 0.23 -0.55 8.24 8.18 1pwbB1 VAL 352 HA -0.03 0.22 0.95 -0.75 4.13 4.51 1pwbB1 VAL 352 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1pwbB1 VAL 352 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 1pwbB1 VAL 352 HG23 -0.08 0.01 -0.29 -0.04 0.95 0.55 1pwbB1 CYS 353 H 0.04 0.68 0.29 -0.55 8.50 8.97 1pwbB1 CYS 353 HA -0.09 0.13 1.01 -0.75 4.58 4.89 1pwbB1 CYS 353 HB2 -0.09 0.05 -0.01 -0.04 2.97 2.89 1pwbB1 CYS 353 HB3 -0.47 0.03 0.06 -0.04 2.97 2.56 1pwbB1 GLU 354 H -0.29 0.70 0.32 -0.55 8.60 8.78 1pwbB1 GLU 354 HA -0.10 0.36 1.09 -0.75 4.29 4.89 1pwbB1 GLU 354 HB2 -0.29 0.01 0.01 -0.04 2.09 1.78 1pwbB1 GLU 354 HB3 0.06 -0.14 -0.09 -0.04 1.99 1.79 1pwbB1 GLU 354 HG2 -0.08 0.20 -0.16 -0.04 2.34 2.26 1pwbB1 GLU 354 HG3 -0.17 0.00 -0.12 -0.04 2.34 2.02 1pwbB1 PHE 355 H 0.00 0.61 0.24 -0.55 8.34 8.64 1pwbB1 PHE 355 HA -0.04 0.24 0.68 -0.75 4.62 4.75 1pwbB1 PHE 355 HB2 -0.03 0.00 0.04 -0.04 3.15 3.12 1pwbB1 PHE 355 HB3 -0.02 0.05 0.04 -0.04 3.06 3.09 1pwbB1 PHE 355 HD2 -0.01 0.08 -0.22 -0.04 7.28 7.09 1pwbB1 PHE 355 HE2 0.00 0.10 -0.26 -0.04 7.38 7.18 1pwbB1 PHE 355 HZ 0.00 -0.01 -0.13 -0.04 7.32 7.14