============================================================================= 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 11.395 37.777 13.452 -99.200 -91.000 PHE 21 1.000 17.860 25.163 17.142 -99.200 -91.000 TYR 24 0.840 21.949 28.951 10.165 -99.200 -91.000 PHE 30 1.000 22.449 17.820 2.144 -99.200 -91.000 PHE 41 1.000 20.133 7.223 15.796 -99.200 -91.000 PHE 46 1.000 36.177 9.283 11.915 -99.200 -91.000 PHE 50 1.000 31.666 -0.908 21.605 -99.200 -91.000 PHE 88 1.000 31.725 -1.774 16.022 -99.200 -91.000 PHE 100 1.000 24.593 -8.794 22.198 -99.200 -91.000 TYR 102 0.840 19.525 -0.224 25.362 -99.200 -91.000 TYR 110 0.840 14.068 -2.035 17.529 -99.200 -91.000 TRP 113 1.040 19.293 -9.552 18.114 -99.200 -91.000 TRP6 113 1.020 21.545 -8.833 18.207 -99.200 -91.000 PHE 131 1.000 24.773 -7.057 8.726 -99.200 -91.000 TRP 136 1.040 20.054 -4.010 15.241 -99.200 -91.000 TRP6 136 1.020 19.454 -3.795 17.519 -99.200 -91.000 PHE 151 1.000 26.118 13.985 19.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pw9A1 ALA 205 HA -0.00 0.01 0.24 -0.75 4.34 3.83 1pw9A1 ALA 205 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1pw9A1 SER 206 H -0.00 0.24 0.13 -0.55 8.46 8.28 1pw9A1 SER 206 HA -0.00 0.09 0.46 -0.75 4.49 4.28 1pw9A1 SER 206 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 1pw9A1 SER 206 HB3 -0.00 0.03 0.16 -0.04 3.93 4.08 1pw9A1 LEU 207 H -0.00 0.17 -0.12 -0.55 8.37 7.88 1pw9A1 LEU 207 HA -0.01 0.12 0.49 -0.75 4.35 4.20 1pw9A1 LEU 207 HB2 -0.01 0.02 0.11 -0.04 1.64 1.73 1pw9A1 LEU 207 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1pw9A1 LEU 207 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 1pw9A1 LEU 207 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1pw9A1 LEU 207 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1pw9A1 ARG 208 H -0.01 0.16 -0.18 -0.55 8.46 7.88 1pw9A1 ARG 208 HA -0.01 0.04 0.36 -0.75 4.34 3.98 1pw9A1 ARG 208 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1pw9A1 ARG 208 HB3 -0.01 0.15 0.13 -0.04 1.80 2.04 1pw9A1 ARG 208 HG2 -0.01 -0.05 -0.08 -0.04 1.67 1.50 1pw9A1 ARG 208 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 1pw9A1 ARG 208 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1pw9A1 ARG 208 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1pw9A1 GLN 209 H -0.01 0.52 -0.25 -0.55 8.47 8.19 1pw9A1 GLN 209 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1pw9A1 GLN 209 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 1pw9A1 GLN 209 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1pw9A1 GLN 209 HG2 -0.01 0.11 0.05 -0.04 2.40 2.51 1pw9A1 GLN 209 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 1pw9A1 GLN 209 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1pw9A1 GLN 209 HE22 -0.01 0.01 0.02 -0.04 7.69 7.68 1pw9A1 GLN 210 H -0.01 0.31 -0.37 -0.55 8.47 7.86 1pw9A1 GLN 210 HA -0.01 0.02 0.50 -0.75 4.36 4.12 1pw9A1 GLN 210 HB2 -0.01 0.19 0.28 -0.04 2.15 2.57 1pw9A1 GLN 210 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1pw9A1 GLN 210 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 1pw9A1 GLN 210 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.41 1pw9A1 GLN 210 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 1pw9A1 GLN 210 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1pw9A1 VAL 211 H -0.01 0.60 -0.07 -0.55 8.24 8.21 1pw9A1 VAL 211 HA -0.01 0.02 0.48 -0.75 4.13 3.87 1pw9A1 VAL 211 HB -0.01 0.14 0.17 -0.04 2.12 2.37 1pw9A1 VAL 211 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1pw9A1 VAL 211 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 1pw9A1 GLU 212 H -0.01 0.53 -0.09 -0.55 8.60 8.48 1pw9A1 GLU 212 HA -0.02 0.02 0.40 -0.75 4.29 3.94 1pw9A1 GLU 212 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 1pw9A1 GLU 212 HB3 -0.02 0.10 0.12 -0.04 1.99 2.16 1pw9A1 GLU 212 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1pw9A1 GLU 212 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.21 1pw9A1 ALA 213 H -0.02 0.52 -0.18 -0.55 8.40 8.18 1pw9A1 ALA 213 HA -0.03 0.02 0.46 -0.75 4.34 4.04 1pw9A1 ALA 213 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 1pw9A1 LEU 214 H -0.02 0.58 -0.08 -0.55 8.37 8.30 1pw9A1 LEU 214 HA -0.03 0.01 0.46 -0.75 4.35 4.04 1pw9A1 LEU 214 HB2 -0.02 0.19 0.21 -0.04 1.64 1.98 1pw9A1 LEU 214 HB3 -0.02 0.05 0.10 -0.04 1.64 1.73 1pw9A1 LEU 214 HG -0.02 -0.05 0.00 -0.04 1.64 1.53 1pw9A1 LEU 214 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.92 1pw9A1 LEU 214 HD23 -0.02 0.00 0.00 -0.04 0.89 0.84 1pw9A1 GLN 215 H -0.03 0.61 -0.20 -0.55 8.47 8.30 1pw9A1 GLN 215 HA -0.03 -0.00 0.45 -0.75 4.36 4.02 1pw9A1 GLN 215 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 1pw9A1 GLN 215 HB3 -0.04 0.11 0.10 -0.04 2.02 2.15 1pw9A1 GLN 215 HG2 -0.03 -0.01 -0.07 -0.04 2.40 2.25 1pw9A1 GLN 215 HG3 -0.02 -0.06 0.10 -0.04 2.39 2.36 1pw9A1 GLN 215 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1pw9A1 GLN 215 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1pw9A1 GLY 216 H -0.08 0.45 -0.23 -0.55 8.43 8.03 1pw9A1 GLY 216 HA2 -0.19 0.02 0.51 -0.51 4.01 3.84 1pw9A1 GLY 216 HA3 -0.19 0.09 0.34 -0.51 4.01 3.74 1pw9A1 GLN 217 H -0.09 0.48 -0.11 -0.55 8.47 8.20 1pw9A1 GLN 217 HA -0.04 0.01 0.42 -0.75 4.36 4.00 1pw9A1 GLN 217 HB2 -0.03 0.18 0.26 -0.04 2.15 2.52 1pw9A1 GLN 217 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1pw9A1 GLN 217 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 1pw9A1 GLN 217 HG3 -0.03 0.17 0.08 -0.04 2.39 2.57 1pw9A1 GLN 217 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1pw9A1 GLN 217 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1pw9A1 VAL 218 H -0.04 0.61 -0.09 -0.55 8.24 8.17 1pw9A1 VAL 218 HA -0.00 0.02 0.47 -0.75 4.13 3.86 1pw9A1 VAL 218 HB -0.02 0.07 0.19 -0.04 2.12 2.31 1pw9A1 VAL 218 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1pw9A1 VAL 218 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 1pw9A1 GLN 219 H -0.04 0.68 -0.07 -0.55 8.47 8.49 1pw9A1 GLN 219 HA 0.03 0.01 0.55 -0.75 4.36 4.20 1pw9A1 GLN 219 HB2 -0.04 0.09 0.18 -0.04 2.15 2.34 1pw9A1 GLN 219 HB3 0.03 -0.06 0.10 -0.04 2.02 2.06 1pw9A1 GLN 219 HG2 0.00 -0.07 0.02 -0.04 2.40 2.32 1pw9A1 GLN 219 HG3 -0.02 0.34 0.17 -0.04 2.39 2.84 1pw9A1 GLN 219 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 1pw9A1 GLN 219 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 1pw9A1 HIS 220 H 0.03 0.52 -0.27 -0.55 8.41 8.15 1pw9A1 HIS 220 HA 0.03 0.02 0.49 -0.75 4.63 4.41 1pw9A1 HIS 220 HB2 0.01 0.17 0.22 -0.04 3.26 3.63 1pw9A1 HIS 220 HB3 0.02 -0.06 0.02 -0.04 3.20 3.14 1pw9A1 HIS 220 HD2 0.02 -0.04 -0.06 -0.04 6.97 6.84 1pw9A1 HIS 220 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1pw9A1 LEU 221 H 0.10 0.47 -0.15 -0.55 8.37 8.24 1pw9A1 LEU 221 HA 0.09 0.00 0.47 -0.75 4.35 4.15 1pw9A1 LEU 221 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 1pw9A1 LEU 221 HB3 0.03 0.14 0.18 -0.04 1.64 1.95 1pw9A1 LEU 221 HG 0.02 -0.04 -0.06 -0.04 1.64 1.51 1pw9A1 LEU 221 HD13 0.02 -0.01 0.04 -0.04 0.93 0.95 1pw9A1 LEU 221 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 1pw9A1 GLN 222 H 0.07 0.57 -0.14 -0.55 8.47 8.43 1pw9A1 GLN 222 HA 0.13 0.00 0.41 -0.75 4.36 4.15 1pw9A1 GLN 222 HB2 0.06 0.11 0.22 -0.04 2.15 2.51 1pw9A1 GLN 222 HB3 0.08 -0.04 0.00 -0.04 2.02 2.02 1pw9A1 GLN 222 HG2 0.05 -0.04 0.05 -0.04 2.40 2.41 1pw9A1 GLN 222 HG3 0.03 0.11 0.07 -0.04 2.39 2.55 1pw9A1 GLN 222 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1pw9A1 GLN 222 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1pw9A1 ALA 223 H 0.10 0.46 -0.29 -0.55 8.40 8.13 1pw9A1 ALA 223 HA 0.06 0.02 0.50 -0.75 4.34 4.17 1pw9A1 ALA 223 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1pw9A1 ALA 224 H 0.11 0.59 -0.02 -0.55 8.40 8.53 1pw9A1 ALA 224 HA 0.13 0.01 0.46 -0.75 4.34 4.18 1pw9A1 ALA 224 HB3 0.12 0.01 0.13 -0.04 1.41 1.63 1pw9A1 PHE 225 H 0.25 0.76 -0.09 -0.55 8.34 8.70 1pw9A1 PHE 225 HA 0.09 0.01 0.44 -0.75 4.62 4.40 1pw9A1 PHE 225 HB2 0.02 0.02 0.10 -0.04 3.15 3.24 1pw9A1 PHE 225 HB3 0.03 0.08 0.13 -0.04 3.06 3.26 1pw9A1 PHE 225 HD2 0.01 0.01 -0.05 -0.04 7.28 7.22 1pw9A1 PHE 225 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 1pw9A1 PHE 225 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 1pw9A1 SER 226 H 0.12 0.55 -0.18 -0.55 8.46 8.40 1pw9A1 SER 226 HA -0.14 -0.00 0.42 -0.75 4.49 4.02 1pw9A1 SER 226 HB2 0.06 0.10 0.18 -0.04 3.95 4.25 1pw9A1 SER 226 HB3 0.02 0.10 0.17 -0.04 3.93 4.18 1pw9A1 GLN 227 H 0.01 0.48 -0.24 -0.55 8.47 8.16 1pw9A1 GLN 227 HA -0.09 0.02 0.48 -0.75 4.36 4.01 1pw9A1 GLN 227 HB2 -0.04 0.02 0.14 -0.04 2.15 2.23 1pw9A1 GLN 227 HB3 -0.02 0.13 0.20 -0.04 2.02 2.30 1pw9A1 GLN 227 HG2 -0.30 -0.02 -0.22 -0.04 2.40 1.82 1pw9A1 GLN 227 HG3 -0.14 -0.04 0.05 -0.04 2.39 2.22 1pw9A1 GLN 227 HE21 -0.09 -0.02 -0.00 -0.04 6.97 6.82 1pw9A1 GLN 227 HE22 -0.12 -0.01 -0.00 -0.04 7.69 7.52 1pw9A1 TYR 228 H 0.10 0.61 -0.01 -0.55 8.29 8.44 1pw9A1 TYR 228 HA -0.07 0.00 0.45 -0.75 4.56 4.19 1pw9A1 TYR 228 HB2 -0.07 0.12 0.17 -0.04 3.06 3.23 1pw9A1 TYR 228 HB3 -0.07 -0.02 0.03 -0.04 2.98 2.88 1pw9A1 TYR 228 HD2 -0.01 0.14 0.07 -0.04 7.15 7.31 1pw9A1 TYR 228 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 1pw9A1 LYS 229 H -0.25 0.47 -0.38 -0.55 8.42 7.70 1pw9A1 LYS 229 HA -0.19 0.04 0.50 -0.75 4.32 3.92 1pw9A1 LYS 229 HB2 -0.74 0.06 0.08 -0.04 1.87 1.23 1pw9A1 LYS 229 HB3 -0.26 0.10 0.11 -0.04 1.79 1.71 1pw9A1 LYS 229 HG2 -0.10 -0.02 -0.15 -0.04 1.46 1.15 1pw9A1 LYS 229 HG3 -0.15 -0.02 0.02 -0.04 1.46 1.26 1pw9A1 LYS 229 HD2 -0.11 -0.01 -0.04 -0.04 1.69 1.49 1pw9A1 LYS 229 HD3 -0.10 0.00 -0.04 -0.04 1.68 1.50 1pw9A1 LYS 229 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1pw9A1 LYS 229 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 1pw9A1 LYS 230 H -0.12 0.43 -0.11 -0.55 8.42 8.07 1pw9A1 LYS 230 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1pw9A1 LYS 230 HB2 -0.09 0.17 0.23 -0.04 1.87 2.14 1pw9A1 LYS 230 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.64 1pw9A1 LYS 230 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.37 1pw9A1 LYS 230 HG3 -0.06 0.18 0.11 -0.04 1.46 1.65 1pw9A1 LYS 230 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.59 1pw9A1 LYS 230 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.57 1pw9A1 LYS 230 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 1pw9A1 LYS 230 HE3 -0.08 0.03 0.04 -0.04 2.99 2.95 1pw9A1 VAL 231 H -0.10 0.43 -0.12 -0.55 8.24 7.90 1pw9A1 VAL 231 HA -0.01 0.01 0.42 -0.75 4.13 3.80 1pw9A1 VAL 231 HB -0.13 0.06 0.14 -0.04 2.12 2.15 1pw9A1 VAL 231 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 1pw9A1 VAL 231 HG23 -0.24 0.04 0.03 -0.04 0.95 0.74 1pw9A1 GLU 232 H -0.01 0.45 -0.25 -0.55 8.60 8.24 1pw9A1 GLU 232 HA 0.03 0.01 0.38 -0.75 4.29 3.96 1pw9A1 GLU 232 HB2 0.02 -0.04 0.12 -0.04 2.09 2.16 1pw9A1 GLU 232 HB3 -0.02 0.09 0.22 -0.04 1.99 2.24 1pw9A1 GLU 232 HG2 -0.02 -0.07 -0.06 -0.04 2.34 2.15 1pw9A1 GLU 232 HG3 -0.01 0.02 -0.44 -0.04 2.34 1.87 1pw9A1 LEU 233 H 0.01 0.43 -0.24 -0.55 8.37 8.04 1pw9A1 LEU 233 HA 0.03 -0.01 0.38 -0.75 4.35 3.99 1pw9A1 LEU 233 HB2 0.04 0.10 0.04 -0.04 1.64 1.77 1pw9A1 LEU 233 HB3 0.05 -0.00 -0.10 -0.04 1.64 1.54 1pw9A1 LEU 233 HG -0.01 0.23 0.03 -0.04 1.64 1.85 1pw9A1 LEU 233 HD13 0.01 -0.06 -0.11 -0.04 0.93 0.73 1pw9A1 LEU 233 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.68 1pw9A1 PHE 234 H 0.15 0.38 -0.50 -0.55 8.34 7.82 1pw9A1 PHE 234 HA -0.01 0.07 0.79 -0.75 4.62 4.71 1pw9A1 PHE 234 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 1pw9A1 PHE 234 HB3 -0.03 0.12 0.20 -0.04 3.06 3.31 1pw9A1 PHE 234 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.24 1pw9A1 PHE 234 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1pw9A1 PHE 234 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 1pw9A1 PRO 235 HA -0.35 0.07 0.47 -0.51 4.44 4.12 1pw9A1 PRO 235 HB2 -0.35 0.03 0.12 -0.04 2.28 2.04 1pw9A1 PRO 235 HB3 -1.21 -0.02 0.11 -0.04 2.02 0.86 1pw9A1 PRO 235 HG2 -0.26 0.03 -0.02 -0.04 2.03 1.74 1pw9A1 PRO 235 HG3 -0.47 -0.01 0.05 -0.04 2.03 1.56 1pw9A1 PRO 235 HD2 -0.21 0.03 0.23 -0.04 3.68 3.68 1pw9A1 PRO 235 HD3 -0.35 0.17 0.44 -0.04 3.65 3.88 1pw9A1 ASN 236 H -0.11 0.21 -0.15 -0.55 8.53 7.93 1pw9A1 ASN 236 HA -0.06 0.19 0.97 -0.75 4.76 5.11 1pw9A1 ASN 236 HB2 -0.04 0.07 0.04 -0.04 2.88 2.90 1pw9A1 ASN 236 HB3 -0.04 -0.03 0.22 -0.04 2.79 2.90 1pw9A1 ASN 236 HD21 -0.07 -0.03 -0.02 -0.04 7.03 6.86 1pw9A1 ASN 236 HD22 -0.06 0.06 -0.01 -0.04 7.74 7.69 1pw9A1 GLY 237 H 0.00 0.75 0.11 -0.55 8.43 8.74 1pw9A1 GLY 237 HA2 0.07 0.21 1.15 -0.51 4.01 4.93 1pw9A1 GLY 237 HA3 0.05 -0.05 0.38 -0.51 4.01 3.88 1pw9A1 GLN 238 H 0.13 0.69 0.33 -0.55 8.47 9.08 1pw9A1 GLN 238 HA 0.08 0.14 0.77 -0.75 4.36 4.60 1pw9A1 GLN 238 HB2 0.20 -0.08 0.00 -0.04 2.15 2.23 1pw9A1 GLN 238 HB3 0.16 -0.07 -0.09 -0.04 2.02 1.98 1pw9A1 GLN 238 HG2 0.06 0.04 -0.33 -0.04 2.40 2.12 1pw9A1 GLN 238 HG3 0.06 0.19 0.02 -0.04 2.39 2.61 1pw9A1 GLN 238 HE21 0.06 -0.07 0.04 -0.04 6.97 6.95 1pw9A1 GLN 238 HE22 0.04 0.08 -0.05 -0.04 7.69 7.73 1pw9A1 SER 239 H 0.05 0.20 0.15 -0.55 8.46 8.31 1pw9A1 SER 239 HA 0.00 0.26 1.09 -0.75 4.49 5.09 1pw9A1 SER 239 HB2 0.00 0.09 -0.01 -0.04 3.95 3.99 1pw9A1 SER 239 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 1pw9A1 VAL 240 H -0.05 0.75 0.13 -0.55 8.24 8.53 1pw9A1 VAL 240 HA 0.01 0.10 0.69 -0.75 4.13 4.18 1pw9A1 VAL 240 HB 0.07 0.09 -0.15 -0.04 2.12 2.10 1pw9A1 VAL 240 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.85 1pw9A1 VAL 240 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.63 1pw9A1 GLY 241 H -0.01 0.16 0.07 -0.55 8.43 8.11 1pw9A1 GLY 241 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1pw9A1 GLY 241 HA3 -0.03 -0.02 0.50 -0.51 4.01 3.96 1pw9A1 GLU 242 H -0.03 0.09 0.22 -0.55 8.60 8.33 1pw9A1 GLU 242 HA -0.01 0.21 0.74 -0.75 4.29 4.48 1pw9A1 GLU 242 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.09 1pw9A1 GLU 242 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 1pw9A1 GLU 242 HG2 -0.00 0.06 -0.07 -0.04 2.34 2.29 1pw9A1 GLU 242 HG3 -0.01 -0.11 -0.07 -0.04 2.34 2.11 1pw9A1 LYS 243 H -0.08 0.40 -0.09 -0.55 8.42 8.10 1pw9A1 LYS 243 HA -0.11 0.31 0.80 -0.75 4.32 4.57 1pw9A1 LYS 243 HB2 -0.17 -0.07 0.03 -0.04 1.87 1.62 1pw9A1 LYS 243 HB3 -0.22 0.08 0.14 -0.04 1.79 1.74 1pw9A1 LYS 243 HG2 -0.77 -0.01 -0.31 -0.04 1.46 0.32 1pw9A1 LYS 243 HG3 -0.36 0.10 -0.01 -0.04 1.46 1.15 1pw9A1 LYS 243 HD2 -0.35 -0.09 -0.06 -0.04 1.69 1.15 1pw9A1 LYS 243 HD3 -0.89 -0.05 -0.13 -0.04 1.68 0.56 1pw9A1 LYS 243 HE2 -0.19 0.06 -0.05 -0.04 2.99 2.76 1pw9A1 LYS 243 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 1pw9A1 ILE 244 H -0.11 0.57 0.20 -0.55 8.25 8.36 1pw9A1 ILE 244 HA -0.06 0.24 1.11 -0.75 4.18 4.72 1pw9A1 ILE 244 HB 0.11 -0.10 0.09 -0.04 1.89 1.96 1pw9A1 ILE 244 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 1pw9A1 ILE 244 HG13 0.01 -0.02 -0.52 -0.04 1.21 0.64 1pw9A1 ILE 244 HG23 0.10 0.01 -0.27 -0.04 0.93 0.72 1pw9A1 ILE 244 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 1pw9A1 PHE 245 H 0.09 0.79 0.36 -0.55 8.34 9.02 1pw9A1 PHE 245 HA 0.02 0.25 0.96 -0.75 4.62 5.09 1pw9A1 PHE 245 HB2 0.02 0.03 0.13 -0.04 3.15 3.29 1pw9A1 PHE 245 HB3 0.00 0.02 -0.03 -0.04 3.06 3.01 1pw9A1 PHE 245 HD2 -0.02 0.10 -0.18 -0.04 7.28 7.14 1pw9A1 PHE 245 HE2 -0.02 -0.10 -0.05 -0.04 7.38 7.17 1pw9A1 PHE 245 HZ -0.00 -0.13 -0.23 -0.04 7.32 6.92 1pw9A1 LYS 246 H 0.21 0.70 0.32 -0.55 8.42 9.10 1pw9A1 LYS 246 HA 0.11 0.30 0.91 -0.75 4.32 4.88 1pw9A1 LYS 246 HB2 0.17 -0.01 -0.18 -0.04 1.87 1.81 1pw9A1 LYS 246 HB3 0.36 -0.08 -0.03 -0.04 1.79 2.00 1pw9A1 LYS 246 HG2 0.09 -0.04 -0.29 -0.04 1.46 1.18 1pw9A1 LYS 246 HG3 0.05 0.16 -0.05 -0.04 1.46 1.58 1pw9A1 LYS 246 HD2 0.02 -0.00 -0.14 -0.04 1.69 1.53 1pw9A1 LYS 246 HD3 -0.00 -0.07 -0.12 -0.04 1.68 1.45 1pw9A1 LYS 246 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 1pw9A1 LYS 246 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 1pw9A1 THR 247 H 0.01 0.68 0.32 -0.55 8.28 8.75 1pw9A1 THR 247 HA -0.05 0.12 1.09 -0.75 4.39 4.79 1pw9A1 THR 247 HB -0.05 -0.03 0.07 -0.04 4.32 4.27 1pw9A1 THR 247 HG23 -0.05 0.07 0.05 -0.04 1.22 1.25 1pw9A1 ALA 248 H -0.21 0.58 0.37 -0.55 8.40 8.59 1pw9A1 ALA 248 HA -0.19 0.14 0.54 -0.75 4.34 4.07 1pw9A1 ALA 248 HB3 -0.78 -0.01 0.12 -0.04 1.41 0.70 1pw9A1 GLY 249 H -0.22 0.09 -0.06 -0.55 8.43 7.69 1pw9A1 GLY 249 HA2 -0.07 0.03 0.28 -0.51 4.01 3.74 1pw9A1 GLY 249 HA3 -0.06 0.21 0.68 -0.51 4.01 4.33 1pw9A1 PHE 250 H -0.65 0.06 -0.18 -0.55 8.34 7.02 1pw9A1 PHE 250 HA 0.00 0.23 0.85 -0.75 4.62 4.95 1pw9A1 PHE 250 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1pw9A1 PHE 250 HB3 0.01 0.07 -0.11 -0.04 3.06 2.99 1pw9A1 PHE 250 HD2 0.01 0.07 -0.35 -0.04 7.28 6.98 1pw9A1 PHE 250 HE2 0.01 0.00 -0.08 -0.04 7.38 7.28 1pw9A1 PHE 250 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 1pw9A1 VAL 251 H 0.22 0.16 0.11 -0.55 8.24 8.18 1pw9A1 VAL 251 HA 0.12 0.30 0.79 -0.75 4.13 4.59 1pw9A1 VAL 251 HB 0.06 -0.05 -0.37 -0.04 2.12 1.72 1pw9A1 VAL 251 HG13 0.03 0.00 -0.30 -0.04 0.97 0.66 1pw9A1 VAL 251 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.85 1pw9A1 LYS 252 H 0.17 0.57 0.30 -0.55 8.42 8.90 1pw9A1 LYS 252 HA 0.13 0.12 0.60 -0.75 4.32 4.42 1pw9A1 LYS 252 HB2 0.18 -0.04 -0.06 -0.04 1.87 1.91 1pw9A1 LYS 252 HB3 0.12 -0.03 0.04 -0.04 1.79 1.87 1pw9A1 LYS 252 HG2 0.35 0.16 -0.68 -0.04 1.46 1.26 1pw9A1 LYS 252 HG3 0.38 -0.02 -0.21 -0.04 1.46 1.56 1pw9A1 LYS 252 HD2 0.06 -0.07 -0.02 -0.04 1.69 1.61 1pw9A1 LYS 252 HD3 0.04 0.03 0.11 -0.04 1.68 1.82 1pw9A1 LYS 252 HE2 -0.37 0.03 -0.06 -0.04 2.99 2.55 1pw9A1 LYS 252 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.80 1pw9A1 PRO 253 HA 0.32 0.56 0.52 -0.51 4.44 5.34 1pw9A1 PRO 253 HB2 0.09 -0.20 0.04 -0.04 2.28 2.16 1pw9A1 PRO 253 HB3 0.13 0.21 0.10 -0.04 2.02 2.41 1pw9A1 PRO 253 HG2 0.06 0.01 0.08 -0.04 2.03 2.15 1pw9A1 PRO 253 HG3 0.09 0.12 0.02 -0.04 2.03 2.23 1pw9A1 PRO 253 HD2 0.07 0.01 0.21 -0.04 3.68 3.93 1pw9A1 PRO 253 HD3 0.09 0.17 0.19 -0.04 3.65 4.05 1pw9A1 PHE 254 H 0.08 0.62 0.30 -0.55 8.34 8.79 1pw9A1 PHE 254 HA -0.55 0.07 0.36 -0.75 4.62 3.75 1pw9A1 PHE 254 HB2 -1.31 0.05 0.23 -0.04 3.15 2.08 1pw9A1 PHE 254 HB3 -0.35 -0.04 0.25 -0.04 3.06 2.88 1pw9A1 PHE 254 HD2 -0.54 -0.02 -0.03 -0.04 7.28 6.66 1pw9A1 PHE 254 HE2 -0.12 0.12 0.02 -0.04 7.38 7.35 1pw9A1 PHE 254 HZ -0.08 0.15 0.01 -0.04 7.32 7.36 1pw9A1 THR 255 H 0.07 0.15 -0.09 -0.55 8.28 7.86 1pw9A1 THR 255 HA -0.18 0.08 0.38 -0.75 4.39 3.92 1pw9A1 THR 255 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1pw9A1 THR 255 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1pw9A1 GLU 256 H -0.02 0.16 -0.23 -0.55 8.60 7.96 1pw9A1 GLU 256 HA -0.02 0.06 0.45 -0.75 4.29 4.02 1pw9A1 GLU 256 HB2 0.04 0.00 0.11 -0.04 2.09 2.19 1pw9A1 GLU 256 HB3 0.04 0.00 -0.01 -0.04 1.99 1.97 1pw9A1 GLU 256 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1pw9A1 GLU 256 HG3 0.01 0.00 -0.00 -0.04 2.34 2.30 1pw9A1 ALA 257 H -0.06 0.56 -0.19 -0.55 8.40 8.16 1pw9A1 ALA 257 HA 0.02 0.02 0.39 -0.75 4.34 4.02 1pw9A1 ALA 257 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1pw9A1 GLN 258 H -0.42 0.72 -0.06 -0.55 8.47 8.17 1pw9A1 GLN 258 HA -0.27 -0.05 0.44 -0.75 4.36 3.72 1pw9A1 GLN 258 HB2 -1.01 0.05 0.13 -0.04 2.15 1.27 1pw9A1 GLN 258 HB3 -0.41 0.11 0.16 -0.04 2.02 1.84 1pw9A1 GLN 258 HG2 -0.16 -0.00 -0.13 -0.04 2.40 2.07 1pw9A1 GLN 258 HG3 -0.22 -0.08 0.11 -0.04 2.39 2.16 1pw9A1 GLN 258 HE21 0.16 -0.00 0.03 -0.04 6.97 7.12 1pw9A1 GLN 258 HE22 0.00 -0.01 0.08 -0.04 7.69 7.72 1pw9A1 LEU 259 H -0.13 0.46 -0.21 -0.55 8.37 7.94 1pw9A1 LEU 259 HA -0.05 0.02 0.46 -0.75 4.35 4.03 1pw9A1 LEU 259 HB2 -0.05 0.04 0.13 -0.04 1.64 1.72 1pw9A1 LEU 259 HB3 -0.03 0.10 0.12 -0.04 1.64 1.79 1pw9A1 LEU 259 HG -0.01 0.00 -0.12 -0.04 1.64 1.47 1pw9A1 LEU 259 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 1pw9A1 LEU 259 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 1pw9A1 LEU 260 H -0.03 0.46 -0.22 -0.55 8.37 8.04 1pw9A1 LEU 260 HA 0.04 0.03 0.39 -0.75 4.35 4.05 1pw9A1 LEU 260 HB2 0.02 0.15 0.16 -0.04 1.64 1.94 1pw9A1 LEU 260 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.58 1pw9A1 LEU 260 HG 0.08 0.11 0.05 -0.04 1.64 1.84 1pw9A1 LEU 260 HD13 0.27 -0.03 -0.06 -0.04 0.93 1.07 1pw9A1 LEU 260 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1pw9A1 CYS 261 H -0.06 0.41 -0.25 -0.55 8.50 8.06 1pw9A1 CYS 261 HA -0.04 0.07 0.32 -0.75 4.58 4.18 1pw9A1 CYS 261 HB2 -0.11 0.07 0.00 -0.04 2.97 2.89 1pw9A1 CYS 261 HB3 -0.16 -0.09 -0.37 -0.04 2.97 2.30 1pw9A1 THR 262 H -0.06 0.51 -0.08 -0.55 8.28 8.10 1pw9A1 THR 262 HA -0.03 0.34 0.45 -0.75 4.39 4.40 1pw9A1 THR 262 HB -0.02 -0.04 0.05 -0.04 4.32 4.28 1pw9A1 THR 262 HG23 -0.05 0.04 0.12 -0.04 1.22 1.29 1pw9A1 GLN 263 H 0.00 0.60 -0.18 -0.55 8.47 8.34 1pw9A1 GLN 263 HA 0.02 0.02 0.46 -0.75 4.36 4.10 1pw9A1 GLN 263 HB2 0.03 0.14 0.13 -0.04 2.15 2.40 1pw9A1 GLN 263 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 1pw9A1 GLN 263 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 1pw9A1 GLN 263 HG3 0.00 0.09 0.10 -0.04 2.39 2.54 1pw9A1 GLN 263 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1pw9A1 GLN 263 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1pw9A1 ALA 264 H 0.06 0.27 -0.54 -0.55 8.40 7.65 1pw9A1 ALA 264 HA 0.10 0.06 0.54 -0.75 4.34 4.28 1pw9A1 ALA 264 HB3 0.23 0.00 0.08 -0.04 1.41 1.68 1pw9A1 GLY 265 H 0.07 0.39 -0.53 -0.55 8.43 7.81 1pw9A1 GLY 265 HA2 0.06 0.01 0.31 -0.51 4.01 3.89 1pw9A1 GLY 265 HA3 0.13 0.05 0.62 -0.51 4.01 4.30 1pw9A1 GLY 266 H 0.02 0.51 -0.03 -0.55 8.43 8.39 1pw9A1 GLY 266 HA2 -0.08 0.11 0.86 -0.51 4.01 4.40 1pw9A1 GLY 266 HA3 -0.48 0.06 0.35 -0.51 4.01 3.42 1pw9A1 GLN 267 H -0.31 0.47 0.31 -0.55 8.47 8.40 1pw9A1 GLN 267 HA -0.11 0.06 0.45 -0.75 4.36 4.02 1pw9A1 GLN 267 HB2 -0.04 -0.08 0.16 -0.04 2.15 2.15 1pw9A1 GLN 267 HB3 -0.06 0.13 -0.11 -0.04 2.02 1.95 1pw9A1 GLN 267 HG2 -0.10 0.01 -0.08 -0.04 2.40 2.19 1pw9A1 GLN 267 HG3 -0.05 0.17 -0.18 -0.04 2.39 2.28 1pw9A1 GLN 267 HE21 -0.02 -0.08 -0.00 -0.04 6.97 6.82 1pw9A1 GLN 267 HE22 0.00 0.08 -0.03 -0.04 7.69 7.70 1pw9A1 LEU 268 H -0.08 0.10 0.16 -0.55 8.37 8.00 1pw9A1 LEU 268 HA -0.07 0.16 0.51 -0.75 4.35 4.20 1pw9A1 LEU 268 HB2 -0.03 -0.08 0.07 -0.04 1.64 1.56 1pw9A1 LEU 268 HB3 0.00 0.10 -0.29 -0.04 1.64 1.41 1pw9A1 LEU 268 HG -0.18 -0.06 -0.03 -0.04 1.64 1.33 1pw9A1 LEU 268 HD13 -0.39 0.04 -0.06 -0.04 0.93 0.48 1pw9A1 LEU 268 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.73 1pw9A1 ALA 269 H 0.00 0.59 0.32 -0.55 8.40 8.77 1pw9A1 ALA 269 HA 0.28 -0.03 0.29 -0.75 4.34 4.13 1pw9A1 ALA 269 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 1pw9A1 SER 270 H 0.27 0.14 0.03 -0.55 8.46 8.35 1pw9A1 SER 270 HA 0.11 0.10 0.86 -0.75 4.49 4.81 1pw9A1 SER 270 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 1pw9A1 SER 270 HB3 0.19 -0.03 0.06 -0.04 3.93 4.10 1pw9A1 PRO 271 HA 0.26 -0.04 0.37 -0.51 4.44 4.52 1pw9A1 PRO 271 HB2 0.29 0.00 -0.11 -0.04 2.28 2.42 1pw9A1 PRO 271 HB3 0.17 0.07 -0.23 -0.04 2.02 1.99 1pw9A1 PRO 271 HG2 0.45 0.02 -0.02 -0.04 2.03 2.44 1pw9A1 PRO 271 HG3 0.11 0.10 -0.07 -0.04 2.03 2.13 1pw9A1 PRO 271 HD2 -0.05 0.14 -0.02 -0.04 3.68 3.70 1pw9A1 PRO 271 HD3 0.00 0.11 -0.27 -0.04 3.65 3.45 1pw9A1 ARG 272 H 0.05 0.08 0.19 -0.55 8.46 8.22 1pw9A1 ARG 272 HA 0.25 0.22 0.84 -0.75 4.34 4.90 1pw9A1 ARG 272 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1pw9A1 ARG 272 HB3 0.03 0.00 0.15 -0.04 1.80 1.94 1pw9A1 ARG 272 HG2 0.03 -0.02 -0.12 -0.04 1.67 1.52 1pw9A1 ARG 272 HG3 -0.01 0.31 -0.11 -0.04 1.67 1.81 1pw9A1 ARG 272 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 1pw9A1 ARG 272 HD3 -0.21 -0.02 0.00 -0.04 3.22 2.95 1pw9A1 SER 273 H -0.35 0.16 -0.01 -0.55 8.46 7.71 1pw9A1 SER 273 HA -0.45 0.25 0.52 -0.75 4.49 4.05 1pw9A1 SER 273 HB2 -0.12 0.05 0.16 -0.04 3.95 4.00 1pw9A1 SER 273 HB3 -0.10 0.21 -0.24 -0.04 3.93 3.76 1pw9A1 ALA 274 H -0.23 0.27 0.15 -0.55 8.40 8.04 1pw9A1 ALA 274 HA -0.15 0.14 0.41 -0.75 4.34 3.98 1pw9A1 ALA 274 HB3 0.02 0.05 0.10 -0.04 1.41 1.53 1pw9A1 ALA 275 H -0.09 0.08 -0.16 -0.55 8.40 7.68 1pw9A1 ALA 275 HA -0.01 0.16 0.39 -0.75 4.34 4.12 1pw9A1 ALA 275 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 1pw9A1 GLU 276 H -0.07 0.03 -0.28 -0.55 8.60 7.74 1pw9A1 GLU 276 HA 0.16 0.15 0.42 -0.75 4.29 4.27 1pw9A1 GLU 276 HB2 -0.00 -0.14 0.14 -0.04 2.09 2.05 1pw9A1 GLU 276 HB3 0.26 0.06 -0.00 -0.04 1.99 2.27 1pw9A1 GLU 276 HG2 0.01 0.11 -0.04 -0.04 2.34 2.37 1pw9A1 GLU 276 HG3 -0.03 -0.05 -0.03 -0.04 2.34 2.19 1pw9A1 ASN 277 H -0.08 0.48 -0.18 -0.55 8.53 8.20 1pw9A1 ASN 277 HA 0.08 0.03 0.38 -0.75 4.76 4.50 1pw9A1 ASN 277 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 1pw9A1 ASN 277 HB3 0.08 0.11 0.02 -0.04 2.79 2.96 1pw9A1 ASN 277 HD21 0.23 0.47 0.09 -0.04 7.03 7.78 1pw9A1 ASN 277 HD22 0.12 -0.03 -0.11 -0.04 7.74 7.68 1pw9A1 ALA 278 H 0.02 0.44 -0.26 -0.55 8.40 8.05 1pw9A1 ALA 278 HA 0.03 0.05 0.38 -0.75 4.34 4.05 1pw9A1 ALA 278 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1pw9A1 ALA 279 H 0.07 0.36 -0.24 -0.55 8.40 8.04 1pw9A1 ALA 279 HA 0.06 0.07 0.41 -0.75 4.34 4.12 1pw9A1 ALA 279 HB3 0.20 0.02 -0.01 -0.04 1.41 1.57 1pw9A1 LEU 280 H -0.06 0.51 -0.18 -0.55 8.37 8.10 1pw9A1 LEU 280 HA -0.42 0.04 0.39 -0.75 4.35 3.60 1pw9A1 LEU 280 HB2 -1.24 -0.04 0.03 -0.04 1.64 0.36 1pw9A1 LEU 280 HB3 -0.27 0.10 0.12 -0.04 1.64 1.56 1pw9A1 LEU 280 HG -0.25 0.01 -0.27 -0.04 1.64 1.09 1pw9A1 LEU 280 HD13 -0.56 -0.01 -0.04 -0.04 0.93 0.28 1pw9A1 LEU 280 HD23 -0.31 -0.02 -0.11 -0.04 0.89 0.41 1pw9A1 GLN 281 H -0.04 0.63 -0.20 -0.55 8.47 8.32 1pw9A1 GLN 281 HA -0.02 -0.02 0.33 -0.75 4.36 3.89 1pw9A1 GLN 281 HB2 0.03 0.01 0.07 -0.04 2.15 2.22 1pw9A1 GLN 281 HB3 0.02 0.15 0.10 -0.04 2.02 2.25 1pw9A1 GLN 281 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.19 1pw9A1 GLN 281 HG3 0.04 -0.06 -0.11 -0.04 2.39 2.21 1pw9A1 GLN 281 HE21 0.03 -0.03 -0.12 -0.04 6.97 6.81 1pw9A1 GLN 281 HE22 0.03 0.34 0.05 -0.04 7.69 8.07 1pw9A1 GLN 282 H -0.01 0.37 -0.48 -0.55 8.47 7.81 1pw9A1 GLN 282 HA 0.01 0.00 0.42 -0.75 4.36 4.03 1pw9A1 GLN 282 HB2 0.02 0.29 0.15 -0.04 2.15 2.57 1pw9A1 GLN 282 HB3 0.02 -0.00 -0.01 -0.04 2.02 1.99 1pw9A1 GLN 282 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1pw9A1 GLN 282 HG3 0.02 0.14 0.07 -0.04 2.39 2.58 1pw9A1 GLN 282 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 1pw9A1 GLN 282 HE22 0.04 0.02 -0.10 -0.04 7.69 7.61 1pw9A1 LEU 283 H -0.04 0.38 -0.22 -0.55 8.37 7.95 1pw9A1 LEU 283 HA -0.02 0.12 0.46 -0.75 4.35 4.16 1pw9A1 LEU 283 HB2 -0.08 0.13 0.10 -0.04 1.64 1.75 1pw9A1 LEU 283 HB3 -0.05 -0.06 -0.07 -0.04 1.64 1.42 1pw9A1 LEU 283 HG 0.01 0.03 -0.13 -0.04 1.64 1.52 1pw9A1 LEU 283 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 1pw9A1 LEU 283 HD23 -0.01 0.00 -0.23 -0.04 0.89 0.62 1pw9A1 VAL 284 H -0.05 0.39 -0.14 -0.55 8.24 7.89 1pw9A1 VAL 284 HA -0.04 0.11 0.42 -0.75 4.13 3.87 1pw9A1 VAL 284 HB -0.02 0.11 0.05 -0.04 2.12 2.22 1pw9A1 VAL 284 HG13 0.01 0.09 -0.42 -0.04 0.97 0.60 1pw9A1 VAL 284 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.81 1pw9A1 VAL 285 H -0.01 0.65 -0.17 -0.55 8.24 8.17 1pw9A1 VAL 285 HA 0.01 -0.05 0.46 -0.75 4.13 3.79 1pw9A1 VAL 285 HB 0.01 0.11 0.19 -0.04 2.12 2.39 1pw9A1 VAL 285 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 1pw9A1 VAL 285 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 1pw9A1 ALA 286 H -0.01 0.56 -0.09 -0.55 8.40 8.31 1pw9A1 ALA 286 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 1pw9A1 ALA 286 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 1pw9A1 LYS 287 H -0.02 0.44 -0.25 -0.55 8.42 8.03 1pw9A1 LYS 287 HA -0.02 0.11 0.65 -0.75 4.32 4.31 1pw9A1 LYS 287 HB2 -0.03 0.05 0.07 -0.04 1.87 1.92 1pw9A1 LYS 287 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.69 1pw9A1 LYS 287 HG2 -0.04 0.08 0.01 -0.04 1.46 1.47 1pw9A1 LYS 287 HG3 -0.04 -0.12 -0.01 -0.04 1.46 1.24 1pw9A1 LYS 287 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.65 1pw9A1 LYS 287 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.56 1pw9A1 LYS 287 HE2 -0.04 -0.16 0.04 -0.04 2.99 2.78 1pw9A1 LYS 287 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1pw9A1 ASN 288 H -0.01 0.21 -0.46 -0.55 8.53 7.73 1pw9A1 ASN 288 HA 0.00 -0.03 0.34 -0.75 4.76 4.32 1pw9A1 ASN 288 HB2 -0.00 0.08 -0.17 -0.04 2.88 2.75 1pw9A1 ASN 288 HB3 -0.00 0.10 0.16 -0.04 2.79 3.01 1pw9A1 ASN 288 HD21 -0.00 -0.09 0.06 -0.04 7.03 6.96 1pw9A1 ASN 288 HD22 -0.00 0.03 0.09 -0.04 7.74 7.82 1pw9A1 GLU 289 H -0.01 0.42 -0.08 -0.55 8.60 8.39 1pw9A1 GLU 289 HA 0.00 0.07 0.80 -0.75 4.29 4.40 1pw9A1 GLU 289 HB2 -0.02 -0.04 -0.09 -0.04 2.09 1.90 1pw9A1 GLU 289 HB3 -0.02 -0.05 -0.07 -0.04 1.99 1.81 1pw9A1 GLU 289 HG2 -0.00 0.28 -0.55 -0.04 2.34 2.03 1pw9A1 GLU 289 HG3 -0.00 0.00 -0.16 -0.04 2.34 2.14 1pw9A1 ALA 290 H 0.02 0.09 0.11 -0.55 8.40 8.07 1pw9A1 ALA 290 HA 0.02 0.20 0.51 -0.75 4.34 4.31 1pw9A1 ALA 290 HB3 0.05 -0.03 0.01 -0.04 1.41 1.41 1pw9A1 ALA 291 H -0.11 0.38 0.33 -0.55 8.40 8.45 1pw9A1 ALA 291 HA -0.13 0.12 1.05 -0.75 4.34 4.63 1pw9A1 ALA 291 HB3 -0.09 0.03 0.00 -0.04 1.41 1.31 1pw9A1 PHE 292 H 0.04 0.44 0.21 -0.55 8.34 8.47 1pw9A1 PHE 292 HA -0.06 0.17 0.83 -0.75 4.62 4.80 1pw9A1 PHE 292 HB2 0.02 0.01 0.15 -0.04 3.15 3.29 1pw9A1 PHE 292 HB3 0.14 0.14 0.03 -0.04 3.06 3.32 1pw9A1 PHE 292 HD2 0.05 0.16 -0.00 -0.04 7.28 7.45 1pw9A1 PHE 292 HE2 0.06 0.05 -0.05 -0.04 7.38 7.40 1pw9A1 PHE 292 HZ 0.08 0.09 -0.09 -0.04 7.32 7.36 1pw9A1 LEU 293 H 0.08 0.58 0.38 -0.55 8.37 8.87 1pw9A1 LEU 293 HA -0.09 0.28 0.79 -0.75 4.35 4.58 1pw9A1 LEU 293 HB2 -0.36 -0.06 0.05 -0.04 1.64 1.22 1pw9A1 LEU 293 HB3 -0.34 -0.04 0.17 -0.04 1.64 1.39 1pw9A1 LEU 293 HG -0.53 -0.01 -0.29 -0.04 1.64 0.77 1pw9A1 LEU 293 HD13 -1.75 -0.02 -0.14 -0.04 0.93 -1.03 1pw9A1 LEU 293 HD23 -0.30 0.03 -0.19 -0.04 0.89 0.39 1pw9A1 SER 294 H 0.01 0.44 0.11 -0.55 8.46 8.47 1pw9A1 SER 294 HA 0.18 0.10 0.57 -0.75 4.49 4.59 1pw9A1 SER 294 HB2 0.09 -0.07 0.12 -0.04 3.95 4.05 1pw9A1 SER 294 HB3 0.05 0.22 -0.11 -0.04 3.93 4.06 1pw9A1 MET 295 H -0.02 -0.01 -0.14 -0.55 8.47 7.76 1pw9A1 MET 295 HA 0.07 0.30 0.64 -0.75 4.52 4.77 1pw9A1 MET 295 HB2 -0.10 -0.09 -0.04 -0.04 2.15 1.88 1pw9A1 MET 295 HB3 0.05 0.02 -0.15 -0.04 2.03 1.90 1pw9A1 MET 295 HG2 -0.37 0.01 -0.20 -0.04 2.63 2.03 1pw9A1 MET 295 HG3 -0.02 -0.00 -0.18 -0.04 2.56 2.32 1pw9A1 MET 295 HE3 -0.44 0.02 -0.05 -0.04 2.10 1.59 1pw9A1 THR 296 H 0.05 0.51 0.38 -0.55 8.28 8.66 1pw9A1 THR 296 HA 0.09 0.27 0.89 -0.75 4.39 4.89 1pw9A1 THR 296 HB -0.23 0.09 0.22 -0.04 4.32 4.37 1pw9A1 THR 296 HG23 -0.32 0.04 -0.16 -0.04 1.22 0.74 1pw9A1 ASP 297 H -0.41 0.37 0.15 -0.55 8.40 7.96 1pw9A1 ASP 297 HA -0.36 0.42 0.82 -0.75 4.63 4.75 1pw9A1 ASP 297 HB2 -0.56 0.08 -0.05 -0.04 2.71 2.14 1pw9A1 ASP 297 HB3 -1.96 -0.03 -0.40 -0.04 2.70 0.27 1pw9A1 SER 298 H -0.17 0.14 -0.18 -0.55 8.46 7.70 1pw9A1 SER 298 HA -0.12 0.06 0.35 -0.75 4.49 4.02 1pw9A1 SER 298 HB2 -0.08 0.02 0.03 -0.04 3.95 3.88 1pw9A1 SER 298 HB3 -0.07 0.05 -0.04 -0.04 3.93 3.84 1pw9A1 LYS 299 H -0.09 0.08 -0.17 -0.55 8.42 7.69 1pw9A1 LYS 299 HA -0.04 0.10 0.49 -0.75 4.32 4.12 1pw9A1 LYS 299 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1pw9A1 LYS 299 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 1pw9A1 LYS 299 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.19 1pw9A1 LYS 299 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 1pw9A1 LYS 299 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1pw9A1 LYS 299 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1pw9A1 LYS 299 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1pw9A1 LYS 299 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1pw9A1 THR 300 H -0.10 0.12 -0.28 -0.55 8.28 7.47 1pw9A1 THR 300 HA -0.06 0.15 0.79 -0.75 4.39 4.52 1pw9A1 THR 300 HB -0.06 -0.01 0.09 -0.04 4.32 4.30 1pw9A1 THR 300 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.06 1pw9A1 GLU 301 H -0.08 0.14 0.02 -0.55 8.60 8.14 1pw9A1 GLU 301 HA -0.17 0.09 0.40 -0.75 4.29 3.87 1pw9A1 GLU 301 HB2 -0.07 0.05 0.09 -0.04 2.09 2.11 1pw9A1 GLU 301 HB3 -0.06 -0.00 0.11 -0.04 1.99 2.00 1pw9A1 GLU 301 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.22 1pw9A1 GLU 301 HG3 -0.06 0.02 -0.27 -0.04 2.34 1.98 1pw9A1 GLY 302 H -0.22 0.09 0.14 -0.55 8.43 7.89 1pw9A1 GLY 302 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.77 1pw9A1 GLY 302 HA3 -0.05 0.18 0.64 -0.51 4.01 4.27 1pw9A1 LYS 303 H -0.16 0.57 -0.29 -0.55 8.42 7.99 1pw9A1 LYS 303 HA 0.05 0.13 0.94 -0.75 4.32 4.68 1pw9A1 LYS 303 HB2 -0.02 0.00 -0.09 -0.04 1.87 1.72 1pw9A1 LYS 303 HB3 -0.06 0.09 0.13 -0.04 1.79 1.91 1pw9A1 LYS 303 HG2 0.02 0.05 -0.29 -0.04 1.46 1.19 1pw9A1 LYS 303 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 1pw9A1 LYS 303 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1pw9A1 LYS 303 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.53 1pw9A1 LYS 303 HE2 0.01 0.06 -0.09 -0.04 2.99 2.94 1pw9A1 LYS 303 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1pw9A1 PHE 304 H 0.33 0.17 0.03 -0.55 8.34 8.32 1pw9A1 PHE 304 HA 0.02 0.19 0.40 -0.75 4.62 4.48 1pw9A1 PHE 304 HB2 0.25 -0.01 0.05 -0.04 3.15 3.39 1pw9A1 PHE 304 HB3 0.10 0.01 -0.18 -0.04 3.06 2.95 1pw9A1 PHE 304 HD2 0.09 0.08 -0.33 -0.04 7.28 7.09 1pw9A1 PHE 304 HE2 -0.05 0.04 -0.27 -0.04 7.38 7.06 1pw9A1 PHE 304 HZ -0.01 0.04 -0.07 -0.04 7.32 7.24 1pw9A1 THR 305 H 0.01 0.60 0.37 -0.55 8.28 8.71 1pw9A1 THR 305 HA -0.11 0.17 0.94 -0.75 4.39 4.63 1pw9A1 THR 305 HB 0.04 -0.01 -0.32 -0.04 4.32 3.99 1pw9A1 THR 305 HG23 0.00 0.02 -0.36 -0.04 1.22 0.84 1pw9A1 TYR 306 H 0.03 0.64 0.15 -0.55 8.29 8.57 1pw9A1 TYR 306 HA 0.07 0.10 0.48 -0.75 4.56 4.45 1pw9A1 TYR 306 HB2 0.05 -0.12 0.07 -0.04 3.06 3.02 1pw9A1 TYR 306 HB3 0.05 0.03 0.11 -0.04 2.98 3.13 1pw9A1 TYR 306 HD2 0.06 0.01 -0.10 -0.04 7.15 7.09 1pw9A1 TYR 306 HE2 0.11 0.13 -0.10 -0.04 6.85 6.95 1pw9A1 PRO 307 HA 0.09 0.11 0.41 -0.51 4.44 4.54 1pw9A1 PRO 307 HB2 0.06 0.03 0.04 -0.04 2.28 2.36 1pw9A1 PRO 307 HB3 0.05 0.06 0.12 -0.04 2.02 2.21 1pw9A1 PRO 307 HG2 0.06 0.05 0.10 -0.04 2.03 2.20 1pw9A1 PRO 307 HG3 0.10 0.14 0.13 -0.04 2.03 2.35 1pw9A1 PRO 307 HD2 0.18 0.08 0.17 -0.04 3.68 4.07 1pw9A1 PRO 307 HD3 0.20 0.12 0.08 -0.04 3.65 4.01 1pw9A1 THR 308 H 0.12 0.04 -0.36 -0.55 8.28 7.53 1pw9A1 THR 308 HA 0.05 0.14 0.42 -0.75 4.39 4.24 1pw9A1 THR 308 HB 0.04 0.05 0.09 -0.04 4.32 4.47 1pw9A1 THR 308 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 1pw9A1 GLY 309 H 0.10 0.65 -0.40 -0.55 8.43 8.23 1pw9A1 GLY 309 HA2 0.05 0.03 0.24 -0.51 4.01 3.81 1pw9A1 GLY 309 HA3 0.05 0.16 0.70 -0.51 4.01 4.40 1pw9A1 GLU 310 H 0.14 -0.05 -0.33 -0.55 8.60 7.81 1pw9A1 GLU 310 HA 0.10 0.08 0.47 -0.75 4.29 4.19 1pw9A1 GLU 310 HB2 0.11 0.04 0.01 -0.04 2.09 2.21 1pw9A1 GLU 310 HB3 0.23 -0.13 0.05 -0.04 1.99 2.10 1pw9A1 GLU 310 HG2 0.32 0.33 -0.27 -0.04 2.34 2.67 1pw9A1 GLU 310 HG3 0.14 -0.02 0.01 -0.04 2.34 2.43 1pw9A1 SER 311 H 0.11 0.09 0.16 -0.55 8.46 8.26 1pw9A1 SER 311 HA 0.04 0.18 0.52 -0.75 4.49 4.48 1pw9A1 SER 311 HB2 0.08 -0.06 0.13 -0.04 3.95 4.06 1pw9A1 SER 311 HB3 0.08 0.11 0.00 -0.04 3.93 4.08 1pw9A1 LEU 312 H 0.03 0.28 0.21 -0.55 8.37 8.34 1pw9A1 LEU 312 HA -0.11 0.00 0.40 -0.75 4.35 3.89 1pw9A1 LEU 312 HB2 0.12 -0.02 0.06 -0.04 1.64 1.77 1pw9A1 LEU 312 HB3 0.13 0.07 0.00 -0.04 1.64 1.80 1pw9A1 LEU 312 HG 0.08 0.27 -0.02 -0.04 1.64 1.93 1pw9A1 LEU 312 HD13 0.30 0.00 -0.03 -0.04 0.93 1.16 1pw9A1 LEU 312 HD23 -0.39 -0.00 -0.14 -0.04 0.89 0.32 1pw9A1 VAL 313 H 0.45 0.12 0.21 -0.55 8.24 8.47 1pw9A1 VAL 313 HA 0.15 0.20 0.82 -0.75 4.13 4.55 1pw9A1 VAL 313 HB 0.13 -0.02 0.17 -0.04 2.12 2.36 1pw9A1 VAL 313 HG13 0.19 0.02 -0.03 -0.04 0.97 1.11 1pw9A1 VAL 313 HG23 0.21 0.01 -0.03 -0.04 0.95 1.09 1pw9A1 TYR 314 H 0.27 0.15 0.04 -0.55 8.29 8.20 1pw9A1 TYR 314 HA -0.02 0.11 0.51 -0.75 4.56 4.41 1pw9A1 TYR 314 HB2 0.05 0.22 -0.29 -0.04 3.06 3.00 1pw9A1 TYR 314 HB3 0.15 -0.03 -0.19 -0.04 2.98 2.88 1pw9A1 TYR 314 HD2 0.08 0.12 -0.25 -0.04 7.15 7.06 1pw9A1 TYR 314 HE2 -0.09 0.00 -0.19 -0.04 6.85 6.53 1pw9A1 SER 315 H -1.04 0.34 0.12 -0.55 8.46 7.34 1pw9A1 SER 315 HA -1.86 0.12 0.53 -0.75 4.49 2.54 1pw9A1 SER 315 HB2 -1.03 -0.04 0.06 -0.04 3.95 2.90 1pw9A1 SER 315 HB3 -0.23 0.06 -0.25 -0.04 3.93 3.47 1pw9A1 ASN 316 H -2.97 0.14 -0.02 -0.55 8.53 5.13 1pw9A1 ASN 316 HA -0.76 0.21 0.67 -0.75 4.76 4.13 1pw9A1 ASN 316 HB2 -0.96 -0.04 -0.21 -0.04 2.88 1.63 1pw9A1 ASN 316 HB3 -1.48 0.04 0.13 -0.04 2.79 1.43 1pw9A1 ASN 316 HD21 -0.06 -0.02 -0.18 -0.04 7.03 6.73 1pw9A1 ASN 316 HD22 -0.10 0.42 -0.01 -0.04 7.74 8.00 1pw9A1 TRP 317 H -0.53 0.12 -0.06 -0.55 7.97 6.95 1pw9A1 TRP 317 HA -0.05 -0.02 0.46 -0.75 4.62 4.26 1pw9A1 TRP 317 HB2 -0.13 0.01 0.02 -0.04 3.23 3.09 1pw9A1 TRP 317 HB3 -0.05 0.17 -0.14 -0.04 3.23 3.17 1pw9A1 TRP 317 HD1 -0.16 0.03 -0.02 -0.04 7.22 7.03 1pw9A1 TRP 317 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.12 1pw9A1 TRP 317 HE3 0.03 0.16 -0.35 -0.04 7.59 7.38 1pw9A1 TRP 317 HZ2 -0.57 0.02 -0.08 -0.04 7.44 6.78 1pw9A1 TRP 317 HZ3 -0.18 -0.09 -0.34 -0.04 7.13 6.47 1pw9A1 TRP 317 HH2 -1.30 0.03 -0.16 -0.04 7.19 5.72 1pw9A1 ALA 318 H 0.31 0.64 0.35 -0.55 8.40 9.15 1pw9A1 ALA 318 HA 0.11 0.09 0.53 -0.75 4.34 4.32 1pw9A1 ALA 318 HB3 0.26 -0.02 0.06 -0.04 1.41 1.66 1pw9A1 PRO 319 HA 0.04 0.01 0.43 -0.51 4.44 4.40 1pw9A1 PRO 319 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 1pw9A1 PRO 319 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1pw9A1 PRO 319 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1pw9A1 PRO 319 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 1pw9A1 PRO 319 HD2 0.07 0.06 0.20 -0.04 3.68 3.97 1pw9A1 PRO 319 HD3 0.05 0.18 0.23 -0.04 3.65 4.07 1pw9A1 GLY 320 H 0.00 0.15 0.15 -0.55 8.43 8.19 1pw9A1 GLY 320 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 1pw9A1 GLY 320 HA3 0.01 0.11 0.62 -0.51 4.01 4.24 1pw9A1 GLU 321 H 0.02 0.57 -0.16 -0.55 8.60 8.48 1pw9A1 GLU 321 HA -0.14 0.00 0.75 -0.75 4.29 4.15 1pw9A1 GLU 321 HB2 0.23 0.06 0.09 -0.04 2.09 2.44 1pw9A1 GLU 321 HB3 0.02 -0.29 0.18 -0.04 1.99 1.86 1pw9A1 GLU 321 HG2 0.12 0.22 -0.26 -0.04 2.34 2.37 1pw9A1 GLU 321 HG3 0.23 0.02 0.11 -0.04 2.34 2.66 1pw9A1 PRO 322 HA -0.38 -0.12 0.49 -0.51 4.44 3.92 1pw9A1 PRO 322 HB2 -0.28 0.01 0.03 -0.04 2.28 1.99 1pw9A1 PRO 322 HB3 -1.46 -0.02 0.10 -0.04 2.02 0.60 1pw9A1 PRO 322 HG2 -0.39 0.08 0.11 -0.04 2.03 1.78 1pw9A1 PRO 322 HG3 -1.09 0.03 0.07 -0.04 2.03 1.00 1pw9A1 PRO 322 HD2 -0.67 0.15 0.25 -0.04 3.68 3.36 1pw9A1 PRO 322 HD3 -2.31 0.07 0.27 -0.04 3.65 1.63 1pw9A1 ASN 323 H -0.09 0.01 0.25 -0.55 8.53 8.16 1pw9A1 ASN 323 HA -0.08 0.35 1.06 -0.75 4.76 5.34 1pw9A1 ASN 323 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.94 1pw9A1 ASN 323 HB3 -0.04 0.40 0.11 -0.04 2.79 3.22 1pw9A1 ASN 323 HD21 0.03 -0.02 0.01 -0.04 7.03 7.00 1pw9A1 ASN 323 HD22 0.00 0.09 0.01 -0.04 7.74 7.81 1pw9A1 ASP 324 H -0.02 0.02 0.08 -0.55 8.40 7.93 1pw9A1 ASP 324 HA 0.02 0.01 0.36 -0.75 4.63 4.27 1pw9A1 ASP 324 HB2 -0.02 0.03 -0.15 -0.04 2.71 2.53 1pw9A1 ASP 324 HB3 -0.02 0.18 0.11 -0.04 2.70 2.93 1pw9A1 ASP 325 H 0.01 0.03 -0.13 -0.55 8.40 7.77 1pw9A1 ASP 325 HA 0.00 0.14 0.35 -0.75 4.63 4.37 1pw9A1 ASP 325 HB2 0.02 0.00 0.08 -0.04 2.71 2.78 1pw9A1 ASP 325 HB3 0.03 -0.01 -0.00 -0.04 2.70 2.67 1pw9A1 GLY 326 H 0.00 0.19 0.17 -0.55 8.43 8.25 1pw9A1 GLY 326 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 1pw9A1 GLY 326 HA3 0.01 0.05 0.36 -0.51 4.01 3.93 1pw9A1 GLY 327 H -0.00 0.42 -0.66 -0.55 8.43 7.64 1pw9A1 GLY 327 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 1pw9A1 GLY 327 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 1pw9A1 SER 328 H 0.00 0.33 -0.38 -0.55 8.46 7.87 1pw9A1 SER 328 HA -0.01 0.13 0.51 -0.75 4.49 4.36 1pw9A1 SER 328 HB2 0.00 -0.13 0.17 -0.04 3.95 3.96 1pw9A1 SER 328 HB3 -0.00 0.16 -0.09 -0.04 3.93 3.95 1pw9A1 GLU 329 H 0.01 0.20 -0.13 -0.55 8.60 8.13 1pw9A1 GLU 329 HA 0.04 0.09 0.63 -0.75 4.29 4.30 1pw9A1 GLU 329 HB2 0.05 -0.17 0.12 -0.04 2.09 2.05 1pw9A1 GLU 329 HB3 0.08 0.05 -0.42 -0.04 1.99 1.66 1pw9A1 GLU 329 HG2 0.05 -0.02 -0.15 -0.04 2.34 2.18 1pw9A1 GLU 329 HG3 0.03 0.28 -0.20 -0.04 2.34 2.41 1pw9A1 ASP 330 H -0.01 0.11 -0.03 -0.55 8.40 7.92 1pw9A1 ASP 330 HA -0.02 0.23 0.90 -0.75 4.63 4.98 1pw9A1 ASP 330 HB2 -0.11 0.02 -0.01 -0.04 2.71 2.57 1pw9A1 ASP 330 HB3 -0.16 -0.14 0.02 -0.04 2.70 2.38 1pw9A1 CYS 331 H 0.05 0.30 0.07 -0.55 8.50 8.37 1pw9A1 CYS 331 HA -0.17 0.32 0.97 -0.75 4.58 4.95 1pw9A1 CYS 331 HB2 -0.02 0.17 0.01 -0.04 2.97 3.08 1pw9A1 CYS 331 HB3 -0.09 0.06 0.07 -0.04 2.97 2.97 1pw9A1 VAL 332 H 0.04 0.34 0.22 -0.55 8.24 8.29 1pw9A1 VAL 332 HA 0.05 0.17 1.06 -0.75 4.13 4.66 1pw9A1 VAL 332 HB -0.28 -0.03 0.05 -0.04 2.12 1.81 1pw9A1 VAL 332 HG13 -0.69 -0.01 -0.20 -0.04 0.97 0.02 1pw9A1 VAL 332 HG23 -0.06 0.04 -0.30 -0.04 0.95 0.59 1pw9A1 GLU 333 H -0.13 0.53 0.30 -0.55 8.60 8.76 1pw9A1 GLU 333 HA -0.19 0.40 1.05 -0.75 4.29 4.79 1pw9A1 GLU 333 HB2 -0.27 0.04 -0.14 -0.04 2.09 1.69 1pw9A1 GLU 333 HB3 -0.21 -0.05 -0.19 -0.04 1.99 1.49 1pw9A1 GLU 333 HG2 -0.16 0.17 0.01 -0.04 2.34 2.32 1pw9A1 GLU 333 HG3 -0.60 -0.06 -0.21 -0.04 2.34 1.43 1pw9A1 ILE 334 H -0.24 0.68 0.29 -0.55 8.25 8.43 1pw9A1 ILE 334 HA -0.20 0.22 0.84 -0.75 4.18 4.30 1pw9A1 ILE 334 HB -0.31 -0.05 -0.11 -0.04 1.89 1.37 1pw9A1 ILE 334 HG12 0.03 0.15 -0.25 -0.04 1.49 1.38 1pw9A1 ILE 334 HG13 0.18 0.08 -0.27 -0.04 1.21 1.16 1pw9A1 ILE 334 HG23 -0.15 0.03 0.01 -0.04 0.93 0.78 1pw9A1 ILE 334 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 1pw9A1 PHE 335 H -0.05 0.73 0.14 -0.55 8.34 8.61 1pw9A1 PHE 335 HA -0.01 0.13 0.60 -0.75 4.62 4.59 1pw9A1 PHE 335 HB2 0.05 -0.08 0.06 -0.04 3.15 3.14 1pw9A1 PHE 335 HB3 0.02 -0.10 0.13 -0.04 3.06 3.07 1pw9A1 PHE 335 HD2 0.03 -0.03 -0.10 -0.04 7.28 7.14 1pw9A1 PHE 335 HE2 0.04 0.01 -0.14 -0.04 7.38 7.25 1pw9A1 PHE 335 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.21 1pw9A1 THR 336 H 0.16 0.18 0.08 -0.55 8.28 8.15 1pw9A1 THR 336 HA 0.05 0.16 0.26 -0.75 4.39 4.11 1pw9A1 THR 336 HB 0.03 0.08 0.03 -0.04 4.32 4.41 1pw9A1 THR 336 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 1pw9A1 ASN 337 H 0.15 -0.03 -0.34 -0.55 8.53 7.76 1pw9A1 ASN 337 HA 0.05 0.23 0.63 -0.75 4.76 4.91 1pw9A1 ASN 337 HB2 0.05 0.06 0.12 -0.04 2.88 3.07 1pw9A1 ASN 337 HB3 0.04 0.02 0.03 -0.04 2.79 2.84 1pw9A1 ASN 337 HD21 0.12 0.01 -0.02 -0.04 7.03 7.09 1pw9A1 ASN 337 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 1pw9A1 GLY 338 H 0.13 0.48 -0.61 -0.55 8.43 7.88 1pw9A1 GLY 338 HA2 0.11 0.07 0.23 -0.51 4.01 3.91 1pw9A1 GLY 338 HA3 0.08 0.10 0.40 -0.51 4.01 4.08 1pw9A1 LYS 339 H 0.19 -0.06 -0.49 -0.55 8.42 7.50 1pw9A1 LYS 339 HA -0.00 0.30 0.60 -0.75 4.32 4.46 1pw9A1 LYS 339 HB2 0.32 -0.13 0.00 -0.04 1.87 2.02 1pw9A1 LYS 339 HB3 0.19 0.01 0.01 -0.04 1.79 1.97 1pw9A1 LYS 339 HG2 0.08 0.04 -0.09 -0.04 1.46 1.45 1pw9A1 LYS 339 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.47 1pw9A1 LYS 339 HD2 -0.03 0.11 -0.26 -0.04 1.69 1.47 1pw9A1 LYS 339 HD3 -0.05 0.03 -0.14 -0.04 1.68 1.47 1pw9A1 LYS 339 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1pw9A1 LYS 339 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1pw9A1 TRP 340 H 0.02 0.65 0.31 -0.55 7.97 8.41 1pw9A1 TRP 340 HA -0.35 0.37 0.97 -0.75 4.62 4.85 1pw9A1 TRP 340 HB2 -0.63 -0.14 -0.20 -0.04 3.23 2.21 1pw9A1 TRP 340 HB3 -0.64 -0.02 -0.09 -0.04 3.23 2.43 1pw9A1 TRP 340 HD1 -0.22 0.04 -0.53 -0.04 7.22 6.47 1pw9A1 TRP 340 HE1 -0.09 0.05 -0.10 -0.04 10.20 10.02 1pw9A1 TRP 340 HE3 -2.26 0.01 -0.10 -0.04 7.59 5.21 1pw9A1 TRP 340 HZ2 0.13 0.03 -0.14 -0.04 7.44 7.41 1pw9A1 TRP 340 HZ3 -0.59 0.07 0.04 -0.04 7.13 6.61 1pw9A1 TRP 340 HH2 -0.02 0.23 -0.08 -0.04 7.19 7.27 1pw9A1 ASN 341 H -0.09 0.56 0.30 -0.55 8.53 8.74 1pw9A1 ASN 341 HA 0.31 0.05 0.78 -0.75 4.76 5.15 1pw9A1 ASN 341 HB2 0.16 0.06 -0.13 -0.04 2.88 2.93 1pw9A1 ASN 341 HB3 -0.34 0.01 -0.02 -0.04 2.79 2.40 1pw9A1 ASN 341 HD21 0.15 0.00 -0.11 -0.04 7.03 7.04 1pw9A1 ASN 341 HD22 0.18 -0.04 -0.16 -0.04 7.74 7.68 1pw9A1 ASP 342 H 0.13 0.02 0.19 -0.55 8.40 8.19 1pw9A1 ASP 342 HA 0.19 0.32 0.73 -0.75 4.63 5.12 1pw9A1 ASP 342 HB2 0.24 0.20 0.00 -0.04 2.71 3.12 1pw9A1 ASP 342 HB3 -0.04 0.01 0.11 -0.04 2.70 2.74 1pw9A1 ARG 343 H 0.14 0.65 0.11 -0.55 8.46 8.81 1pw9A1 ARG 343 HA 0.09 0.12 0.84 -0.75 4.34 4.64 1pw9A1 ARG 343 HB2 0.06 0.05 -0.23 -0.04 1.90 1.74 1pw9A1 ARG 343 HB3 0.11 -0.01 -0.19 -0.04 1.80 1.68 1pw9A1 ARG 343 HG2 -0.00 0.03 -0.20 -0.04 1.67 1.46 1pw9A1 ARG 343 HG3 0.16 0.20 -0.30 -0.04 1.67 1.68 1pw9A1 ARG 343 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 1pw9A1 ARG 343 HD3 0.08 -0.16 0.08 -0.04 3.22 3.17 1pw9A1 ALA 344 H 0.08 0.18 0.13 -0.55 8.40 8.25 1pw9A1 ALA 344 HA 0.05 0.05 0.65 -0.75 4.34 4.33 1pw9A1 ALA 344 HB3 0.06 0.03 0.16 -0.04 1.41 1.62 1pw9A1 CYS 345 H -0.00 0.11 0.27 -0.55 8.50 8.33 1pw9A1 CYS 345 HA -0.03 0.14 0.42 -0.75 4.58 4.36 1pw9A1 CYS 345 HB2 -0.05 0.03 0.12 -0.04 2.97 3.02 1pw9A1 CYS 345 HB3 -0.10 -0.03 0.12 -0.04 2.97 2.92 1pw9A1 GLY 346 H 0.08 0.03 -0.34 -0.55 8.43 7.65 1pw9A1 GLY 346 HA2 0.09 0.04 0.49 -0.51 4.01 4.13 1pw9A1 GLY 346 HA3 0.07 0.02 0.27 -0.51 4.01 3.87 1pw9A1 GLU 347 H 0.20 0.33 -0.28 -0.55 8.60 8.30 1pw9A1 GLU 347 HA 0.10 0.05 0.43 -0.75 4.29 4.11 1pw9A1 GLU 347 HB2 0.15 0.07 -0.07 -0.04 2.09 2.20 1pw9A1 GLU 347 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 1pw9A1 GLU 347 HG2 0.10 -0.06 0.05 -0.04 2.34 2.40 1pw9A1 GLU 347 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 1pw9A1 LYS 348 H 0.07 0.12 0.10 -0.55 8.42 8.15 1pw9A1 LYS 348 HA 0.19 0.20 0.36 -0.75 4.32 4.32 1pw9A1 LYS 348 HB2 0.05 -0.02 0.05 -0.04 1.87 1.91 1pw9A1 LYS 348 HB3 0.07 -0.00 -0.24 -0.04 1.79 1.58 1pw9A1 LYS 348 HG2 0.10 -0.03 -0.22 -0.04 1.46 1.27 1pw9A1 LYS 348 HG3 0.08 0.01 -0.11 -0.04 1.46 1.40 1pw9A1 LYS 348 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.64 1pw9A1 LYS 348 HD3 0.05 0.05 -0.12 -0.04 1.68 1.63 1pw9A1 LYS 348 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1pw9A1 LYS 348 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 1pw9A1 ARG 349 H 0.10 0.55 0.23 -0.55 8.46 8.79 1pw9A1 ARG 349 HA -0.16 0.19 0.76 -0.75 4.34 4.38 1pw9A1 ARG 349 HB2 -1.36 -0.02 -0.08 -0.04 1.90 0.40 1pw9A1 ARG 349 HB3 -0.49 0.03 -0.09 -0.04 1.80 1.21 1pw9A1 ARG 349 HG2 -0.69 -0.07 -0.70 -0.04 1.67 0.17 1pw9A1 ARG 349 HG3 -1.09 -0.05 -0.32 -0.04 1.67 0.16 1pw9A1 ARG 349 HD2 -0.23 0.01 -0.21 -0.04 3.22 2.75 1pw9A1 ARG 349 HD3 -0.18 0.20 0.09 -0.04 3.22 3.29 1pw9A1 LEU 350 H -0.10 0.75 0.25 -0.55 8.37 8.72 1pw9A1 LEU 350 HA -0.02 0.07 0.28 -0.75 4.35 3.93 1pw9A1 LEU 350 HB2 -0.04 0.04 -0.13 -0.04 1.64 1.47 1pw9A1 LEU 350 HB3 -0.07 -0.07 -0.14 -0.04 1.64 1.32 1pw9A1 LEU 350 HG -0.07 0.00 -0.31 -0.04 1.64 1.21 1pw9A1 LEU 350 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 1pw9A1 LEU 350 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.64 1pw9A1 VAL 351 H -0.08 0.48 0.35 -0.55 8.24 8.44 1pw9A1 VAL 351 HA 0.02 0.09 0.81 -0.75 4.13 4.29 1pw9A1 VAL 351 HB -0.28 -0.05 0.27 -0.04 2.12 2.01 1pw9A1 VAL 351 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.76 1pw9A1 VAL 351 HG23 0.11 0.02 0.03 -0.04 0.95 1.06 1pw9A1 VAL 352 H -0.02 0.29 0.22 -0.55 8.24 8.18 1pw9A1 VAL 352 HA -0.04 0.22 0.98 -0.75 4.13 4.54 1pw9A1 VAL 352 HB -0.08 -0.02 0.11 -0.04 2.12 2.09 1pw9A1 VAL 352 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 1pw9A1 VAL 352 HG23 -0.08 0.01 -0.30 -0.04 0.95 0.53 1pw9A1 CYS 353 H 0.00 0.71 0.31 -0.55 8.50 8.97 1pw9A1 CYS 353 HA -0.11 0.14 0.97 -0.75 4.58 4.82 1pw9A1 CYS 353 HB2 -0.24 0.05 -0.02 -0.04 2.97 2.72 1pw9A1 CYS 353 HB3 -0.53 0.03 0.03 -0.04 2.97 2.46 1pw9A1 GLU 354 H -0.29 0.68 0.33 -0.55 8.60 8.77 1pw9A1 GLU 354 HA -0.10 0.40 1.12 -0.75 4.29 4.95 1pw9A1 GLU 354 HB2 -0.32 0.01 0.00 -0.04 2.09 1.74 1pw9A1 GLU 354 HB3 0.07 -0.14 -0.09 -0.04 1.99 1.79 1pw9A1 GLU 354 HG2 -0.06 0.20 -0.18 -0.04 2.34 2.26 1pw9A1 GLU 354 HG3 -0.15 -0.01 -0.06 -0.04 2.34 2.07 1pw9A1 PHE 355 H 0.02 0.68 0.27 -0.55 8.34 8.76 1pw9A1 PHE 355 HA -0.03 0.24 0.71 -0.75 4.62 4.78 1pw9A1 PHE 355 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 1pw9A1 PHE 355 HB3 -0.01 0.05 0.04 -0.04 3.06 3.10 1pw9A1 PHE 355 HD2 -0.00 0.08 -0.23 -0.04 7.28 7.08 1pw9A1 PHE 355 HE2 0.00 0.09 -0.25 -0.04 7.38 7.18 1pw9A1 PHE 355 HZ -0.00 -0.01 -0.13 -0.04 7.32 7.14