============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 36.913 20.012 81.742 -99.200 -91.000 PHE 31 1.000 39.894 32.036 79.817 -99.200 -91.000 TRP 44 1.040 51.671 33.566 69.521 -99.200 -91.000 TRP6 44 1.020 50.745 31.872 70.896 -99.200 -91.000 PHE 61 1.000 33.766 27.682 69.661 -99.200 -91.000 PHE 63 1.000 43.312 32.386 72.574 -99.200 -91.000 PHE 78 1.000 43.636 29.905 62.852 -99.200 -91.000 TYR 99 0.840 22.202 24.461 66.941 -99.200 -91.000 PHE 108 1.000 31.398 24.107 82.249 -99.200 -91.000 HIS 109 0.900 26.306 19.100 85.315 -99.200 -91.000 TYR 118 0.840 25.486 13.892 70.665 -99.200 -91.000 TYR 131 0.840 35.338 30.223 64.253 -99.200 -91.000 PHE 143 1.000 33.370 30.012 78.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aa7B1 SER 202 HA -0.07 0.02 0.19 -0.75 4.49 3.88 1aa7B1 SER 202 HB2 -0.08 -0.11 0.10 -0.04 3.95 3.81 1aa7B1 SER 202 HB3 -0.04 0.12 0.06 -0.04 3.93 4.02 1aa7B1 LEU 203 H -0.14 0.16 0.13 -0.55 8.37 7.97 1aa7B1 LEU 203 HA -0.32 0.14 0.47 -0.75 4.35 3.89 1aa7B1 LEU 203 HB2 -0.19 0.04 0.15 -0.04 1.64 1.60 1aa7B1 LEU 203 HB3 -0.22 -0.02 0.19 -0.04 1.64 1.55 1aa7B1 LEU 203 HG -0.18 -0.00 0.03 -0.04 1.64 1.45 1aa7B1 LEU 203 HD13 -0.44 0.01 -0.22 -0.04 0.93 0.25 1aa7B1 LEU 203 HD23 -0.89 -0.01 0.03 -0.04 0.89 -0.02 1aa7B1 LEU 204 H -0.28 0.16 0.06 -0.55 8.37 7.76 1aa7B1 LEU 204 HA -0.75 0.08 0.35 -0.75 4.35 3.27 1aa7B1 LEU 204 HB2 -0.30 0.00 0.09 -0.04 1.64 1.39 1aa7B1 LEU 204 HB3 -0.83 0.07 0.02 -0.04 1.64 0.85 1aa7B1 LEU 204 HG -0.37 -0.08 0.08 -0.04 1.64 1.23 1aa7B1 LEU 204 HD13 -0.21 0.02 0.08 -0.04 0.93 0.78 1aa7B1 LEU 204 HD23 -1.20 0.01 0.02 -0.04 0.89 -0.32 1aa7B1 THR 205 H -0.15 0.05 -0.71 -0.55 8.28 6.92 1aa7B1 THR 205 HA 0.04 0.08 0.37 -0.75 4.39 4.13 1aa7B1 THR 205 HB -0.05 0.26 0.00 -0.04 4.32 4.49 1aa7B1 THR 205 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.08 1aa7B1 GLU 206 H -0.13 0.35 -0.16 -0.55 8.60 8.11 1aa7B1 GLU 206 HA -0.01 0.06 0.42 -0.75 4.29 4.00 1aa7B1 GLU 206 HB2 -0.09 0.10 0.16 -0.04 2.09 2.22 1aa7B1 GLU 206 HB3 -0.23 0.07 0.19 -0.04 1.99 1.97 1aa7B1 GLU 206 HG2 0.36 -0.02 -0.21 -0.04 2.34 2.42 1aa7B1 GLU 206 HG3 0.14 -0.00 0.05 -0.04 2.34 2.49 1aa7B1 VAL 207 H -0.19 0.54 -0.16 -0.55 8.24 7.88 1aa7B1 VAL 207 HA 0.12 0.03 0.41 -0.75 4.13 3.94 1aa7B1 VAL 207 HB -0.39 0.11 0.12 -0.04 2.12 1.91 1aa7B1 VAL 207 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.80 1aa7B1 VAL 207 HG23 -0.64 0.03 -0.05 -0.04 0.95 0.26 1aa7B1 GLU 208 H 0.09 0.50 -0.21 -0.55 8.60 8.44 1aa7B1 GLU 208 HA 0.20 -0.01 0.29 -0.75 4.29 4.02 1aa7B1 GLU 208 HB2 0.45 0.07 0.11 -0.04 2.09 2.67 1aa7B1 GLU 208 HB3 0.14 0.12 0.13 -0.04 1.99 2.33 1aa7B1 GLU 208 HG2 0.07 -0.02 -0.13 -0.04 2.34 2.22 1aa7B1 GLU 208 HG3 0.07 -0.04 0.03 -0.04 2.34 2.36 1aa7B1 THR 209 H 0.06 0.46 -0.35 -0.55 8.28 7.90 1aa7B1 THR 209 HA 0.01 0.02 0.39 -0.75 4.39 4.06 1aa7B1 THR 209 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 1aa7B1 THR 209 HG23 -0.02 0.10 0.04 -0.04 1.22 1.31 1aa7B1 TYR 210 H 0.18 0.46 -0.16 -0.55 8.29 8.22 1aa7B1 TYR 210 HA 0.04 0.05 0.43 -0.75 4.56 4.33 1aa7B1 TYR 210 HB2 0.07 0.08 0.21 -0.04 3.06 3.38 1aa7B1 TYR 210 HB3 0.06 -0.04 0.03 -0.04 2.98 2.98 1aa7B1 TYR 210 HD2 0.07 0.12 0.00 -0.04 7.15 7.30 1aa7B1 TYR 210 HE2 0.11 -0.04 -0.03 -0.04 6.85 6.85 1aa7B1 VAL 211 H 0.18 0.68 -0.11 -0.55 8.24 8.44 1aa7B1 VAL 211 HA 0.09 -0.00 0.28 -0.75 4.13 3.74 1aa7B1 VAL 211 HB 0.11 0.06 0.09 -0.04 2.12 2.34 1aa7B1 VAL 211 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1aa7B1 VAL 211 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 1aa7B1 LEU 212 H 0.07 0.65 -0.16 -0.55 8.37 8.38 1aa7B1 LEU 212 HA 0.04 -0.02 0.37 -0.75 4.35 3.99 1aa7B1 LEU 212 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 1aa7B1 LEU 212 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1aa7B1 LEU 212 HG 0.05 0.20 0.10 -0.04 1.64 1.95 1aa7B1 LEU 212 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1aa7B1 LEU 212 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 1aa7B1 SER 213 H 0.05 0.42 -0.42 -0.55 8.46 7.96 1aa7B1 SER 213 HA 0.01 0.01 0.34 -0.75 4.49 4.11 1aa7B1 SER 213 HB2 0.02 -0.08 0.08 -0.04 3.95 3.93 1aa7B1 SER 213 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 1aa7B1 ILE 214 H 0.04 0.29 -0.60 -0.55 8.25 7.43 1aa7B1 ILE 214 HA 0.03 0.05 0.60 -0.75 4.18 4.11 1aa7B1 ILE 214 HB 0.03 0.36 0.16 -0.04 1.89 2.40 1aa7B1 ILE 214 HG12 0.05 0.11 -0.00 -0.04 1.49 1.61 1aa7B1 ILE 214 HG13 0.03 -0.10 0.05 -0.04 1.21 1.14 1aa7B1 ILE 214 HG23 0.01 -0.05 -0.09 -0.04 0.93 0.76 1aa7B1 ILE 214 HD13 0.03 0.05 0.08 -0.04 0.88 0.99 1aa7B1 ILE 215 H 0.03 0.35 -0.15 -0.55 8.25 7.92 1aa7B1 ILE 215 HA 0.02 0.08 0.67 -0.75 4.18 4.19 1aa7B1 ILE 215 HB 0.04 0.06 0.13 -0.04 1.89 2.08 1aa7B1 ILE 215 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.37 1aa7B1 ILE 215 HG13 0.03 -0.03 -0.09 -0.04 1.21 1.08 1aa7B1 ILE 215 HG23 0.04 0.03 -0.09 -0.04 0.93 0.86 1aa7B1 ILE 215 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.79 1aa7B1 PRO 216 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1aa7B1 PRO 216 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 1aa7B1 PRO 216 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1aa7B1 PRO 216 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1aa7B1 PRO 216 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1aa7B1 PRO 216 HD2 0.01 -0.00 0.17 -0.04 3.68 3.82 1aa7B1 PRO 216 HD3 0.01 0.20 0.32 -0.04 3.65 4.13 1aa7B1 SER 217 H 0.01 0.09 0.17 -0.55 8.46 8.19 1aa7B1 SER 217 HA 0.02 0.06 0.45 -0.75 4.49 4.26 1aa7B1 SER 217 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1aa7B1 SER 217 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1aa7B1 GLY 218 H 0.02 0.21 0.23 -0.55 8.43 8.35 1aa7B1 GLY 218 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 1aa7B1 GLY 218 HA3 0.02 0.19 0.73 -0.51 4.01 4.45 1aa7B1 PRO 219 HA 0.04 0.10 0.50 -0.51 4.44 4.57 1aa7B1 PRO 219 HB2 0.05 0.07 0.00 -0.04 2.28 2.35 1aa7B1 PRO 219 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1aa7B1 PRO 219 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 1aa7B1 PRO 219 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1aa7B1 PRO 219 HD2 0.02 0.19 0.27 -0.04 3.68 4.12 1aa7B1 PRO 219 HD3 0.02 0.17 0.17 -0.04 3.65 3.96 1aa7B1 LEU 220 H 0.04 0.20 -0.13 -0.55 8.37 7.93 1aa7B1 LEU 220 HA 0.15 0.09 0.47 -0.75 4.35 4.30 1aa7B1 LEU 220 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 1aa7B1 LEU 220 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 1aa7B1 LEU 220 HG 0.03 0.00 -0.13 -0.04 1.64 1.50 1aa7B1 LEU 220 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 1aa7B1 LEU 220 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.76 1aa7B1 LYS 221 H 0.06 0.14 -0.34 -0.55 8.42 7.73 1aa7B1 LYS 221 HA 0.08 0.06 0.34 -0.75 4.32 4.05 1aa7B1 LYS 221 HB2 0.04 0.33 0.00 -0.04 1.87 2.20 1aa7B1 LYS 221 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 1aa7B1 LYS 221 HG2 0.04 -0.07 -0.16 -0.04 1.46 1.22 1aa7B1 LYS 221 HG3 0.04 -0.04 0.01 -0.04 1.46 1.44 1aa7B1 LYS 221 HD2 0.03 0.27 -0.54 -0.04 1.69 1.40 1aa7B1 LYS 221 HD3 0.02 -0.22 -0.13 -0.04 1.68 1.32 1aa7B1 LYS 221 HE2 0.02 -0.15 -0.06 -0.04 2.99 2.76 1aa7B1 LYS 221 HE3 0.03 0.03 0.03 -0.04 2.99 3.03 1aa7B1 ALA 222 H 0.06 0.25 -0.39 -0.55 8.40 7.77 1aa7B1 ALA 222 HA 0.04 0.05 0.42 -0.75 4.34 4.09 1aa7B1 ALA 222 HB3 0.04 0.07 0.10 -0.04 1.41 1.58 1aa7B1 GLU 223 H 0.11 0.39 -0.15 -0.55 8.60 8.41 1aa7B1 GLU 223 HA 0.01 0.02 0.41 -0.75 4.29 3.99 1aa7B1 GLU 223 HB2 0.38 0.14 0.20 -0.04 2.09 2.76 1aa7B1 GLU 223 HB3 0.13 -0.03 0.01 -0.04 1.99 2.06 1aa7B1 GLU 223 HG2 0.11 -0.04 0.03 -0.04 2.34 2.40 1aa7B1 GLU 223 HG3 0.12 0.12 0.11 -0.04 2.34 2.65 1aa7B1 ILE 224 H 0.23 0.57 -0.11 -0.55 8.25 8.39 1aa7B1 ILE 224 HA 0.20 -0.01 0.31 -0.75 4.18 3.93 1aa7B1 ILE 224 HB 0.15 0.12 0.10 -0.04 1.89 2.22 1aa7B1 ILE 224 HG12 0.56 -0.04 -0.02 -0.04 1.49 1.95 1aa7B1 ILE 224 HG13 0.48 0.10 0.07 -0.04 1.21 1.81 1aa7B1 ILE 224 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1aa7B1 ILE 224 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 1aa7B1 ALA 225 H 0.07 0.58 -0.22 -0.55 8.40 8.28 1aa7B1 ALA 225 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1aa7B1 ALA 225 HB3 0.02 0.06 0.12 -0.04 1.41 1.56 1aa7B1 GLN 226 H -0.00 0.53 -0.23 -0.55 8.47 8.22 1aa7B1 GLN 226 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 1aa7B1 GLN 226 HE22 -0.05 -0.10 0.12 -0.04 7.69 7.62 1aa7B1 GLN 226 HA -0.04 -0.01 0.36 -0.75 4.36 3.91 1aa7B1 GLN 226 HB2 -0.03 0.04 0.12 -0.04 2.15 2.25 1aa7B1 GLN 226 HB3 -0.07 0.15 0.16 -0.04 2.02 2.23 1aa7B1 GLN 226 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.27 1aa7B1 GLN 226 HG3 -0.08 -0.05 -0.14 -0.04 2.39 2.08 1aa7B1 ARG 227 H -0.09 0.62 -0.11 -0.55 8.46 8.33 1aa7B1 ARG 227 HA -0.20 -0.02 0.46 -0.75 4.34 3.83 1aa7B1 ARG 227 HB2 -0.06 0.11 0.13 -0.04 1.90 2.03 1aa7B1 ARG 227 HB3 -0.28 -0.05 -0.04 -0.04 1.80 1.38 1aa7B1 ARG 227 HG2 -0.51 -0.07 -0.01 -0.04 1.67 1.04 1aa7B1 ARG 227 HG3 -0.40 0.02 -0.02 -0.04 1.67 1.23 1aa7B1 ARG 227 HD2 -0.67 0.01 -0.17 -0.04 3.22 2.34 1aa7B1 ARG 227 HD3 -1.22 -0.02 -0.07 -0.04 3.22 1.87 1aa7B1 LEU 228 H -0.03 0.78 -0.12 -0.55 8.37 8.47 1aa7B1 LEU 228 HA -0.21 0.00 0.40 -0.75 4.35 3.79 1aa7B1 LEU 228 HB2 -0.11 0.21 0.24 -0.04 1.64 1.94 1aa7B1 LEU 228 HB3 -0.47 -0.07 -0.00 -0.04 1.64 1.06 1aa7B1 LEU 228 HG 0.04 0.08 -0.02 -0.04 1.64 1.70 1aa7B1 LEU 228 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1aa7B1 LEU 228 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.63 1aa7B1 GLU 229 H -0.12 0.71 -0.06 -0.55 8.60 8.57 1aa7B1 GLU 229 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 1aa7B1 GLU 229 HB2 -0.04 0.11 0.15 -0.04 2.09 2.27 1aa7B1 GLU 229 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 1aa7B1 GLU 229 HG2 0.04 -0.07 0.00 -0.04 2.34 2.28 1aa7B1 GLU 229 HG3 -0.02 0.15 0.09 -0.04 2.34 2.52 1aa7B1 ASP 230 H -0.10 0.57 -0.21 -0.55 8.40 8.12 1aa7B1 ASP 230 HA -0.03 0.04 0.40 -0.75 4.63 4.29 1aa7B1 ASP 230 HB2 -0.13 0.11 0.15 -0.04 2.71 2.80 1aa7B1 ASP 230 HB3 -0.08 -0.15 -0.02 -0.04 2.70 2.41 1aa7B1 VAL 231 H -0.13 0.62 -0.18 -0.55 8.24 7.99 1aa7B1 VAL 231 HA -0.01 0.14 0.59 -0.75 4.13 4.09 1aa7B1 VAL 231 HB -0.07 0.08 0.11 -0.04 2.12 2.20 1aa7B1 VAL 231 HG13 0.15 0.01 -0.16 -0.04 0.97 0.92 1aa7B1 VAL 231 HG23 -0.25 0.05 -0.04 -0.04 0.95 0.67 1aa7B1 PHE 232 H -0.03 0.57 -0.12 -0.55 8.34 8.20 1aa7B1 PHE 232 HA 0.06 0.06 0.39 -0.75 4.62 4.37 1aa7B1 PHE 232 HB2 0.02 0.08 0.13 -0.04 3.15 3.35 1aa7B1 PHE 232 HB3 0.01 -0.12 0.02 -0.04 3.06 2.93 1aa7B1 PHE 232 HD2 0.05 -0.02 -0.15 -0.04 7.28 7.12 1aa7B1 PHE 232 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.39 1aa7B1 PHE 232 HZ 0.03 -0.04 -0.07 -0.04 7.32 7.20 1aa7B1 ALA 233 H 0.12 0.47 -0.23 -0.55 8.40 8.21 1aa7B1 ALA 233 HA 0.07 0.07 0.58 -0.75 4.34 4.31 1aa7B1 ALA 233 HB3 0.04 -0.03 0.13 -0.04 1.41 1.51 1aa7B1 GLY 234 H 0.09 0.32 -0.89 -0.55 8.43 7.41 1aa7B1 GLY 234 HA2 0.05 0.13 0.31 -0.51 4.01 3.99 1aa7B1 GLY 234 HA3 0.04 -0.01 0.34 -0.51 4.01 3.86 1aa7B1 LYS 235 H 0.01 0.28 -0.33 -0.55 8.42 7.83 1aa7B1 LYS 235 HA -0.01 0.08 0.60 -0.75 4.32 4.24 1aa7B1 LYS 235 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1aa7B1 LYS 235 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 1aa7B1 LYS 235 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1aa7B1 LYS 235 HG3 -0.04 -0.06 -0.21 -0.04 1.46 1.11 1aa7B1 LYS 235 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1aa7B1 LYS 235 HD3 -0.02 0.04 0.11 -0.04 1.68 1.77 1aa7B1 LYS 235 HE2 -0.01 0.08 0.00 -0.04 2.99 3.02 1aa7B1 LYS 235 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1aa7B1 ASN 236 H -0.04 0.42 -0.17 -0.55 8.53 8.19 1aa7B1 ASN 236 HD21 -0.27 -0.02 -0.04 -0.04 7.03 6.66 1aa7B1 ASN 236 HD22 -0.24 0.03 -0.02 -0.04 7.74 7.47 1aa7B1 ASN 236 HA -0.08 0.03 0.53 -0.75 4.76 4.49 1aa7B1 ASN 236 HB2 -0.13 -0.03 -0.10 -0.04 2.88 2.59 1aa7B1 ASN 236 HB3 -0.13 0.04 -0.16 -0.04 2.79 2.50 1aa7B1 THR 237 H -0.07 -0.10 0.16 -0.55 8.28 7.73 1aa7B1 THR 237 HA -0.03 0.15 0.54 -0.75 4.39 4.29 1aa7B1 THR 237 HB -0.01 0.29 -0.47 -0.04 4.32 4.09 1aa7B1 THR 237 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 1aa7B1 ASP 238 H -0.06 -0.00 0.14 -0.55 8.40 7.93 1aa7B1 ASP 238 HA -0.01 0.21 0.69 -0.75 4.63 4.76 1aa7B1 ASP 238 HB2 -0.03 0.09 0.15 -0.04 2.71 2.88 1aa7B1 ASP 238 HB3 -0.03 -0.05 0.24 -0.04 2.70 2.82 1aa7B1 LEU 239 H -0.00 0.60 0.25 -0.55 8.37 8.67 1aa7B1 LEU 239 HA -0.01 0.04 0.22 -0.75 4.35 3.84 1aa7B1 LEU 239 HB2 0.02 0.23 0.10 -0.04 1.64 1.95 1aa7B1 LEU 239 HB3 0.03 0.01 0.18 -0.04 1.64 1.82 1aa7B1 LEU 239 HG 0.08 -0.09 -0.16 -0.04 1.64 1.43 1aa7B1 LEU 239 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.86 1aa7B1 LEU 239 HD23 0.05 0.04 0.00 -0.04 0.89 0.94 1aa7B1 GLU 240 H 0.03 0.16 -0.11 -0.55 8.60 8.14 1aa7B1 GLU 240 HA 0.08 0.09 0.31 -0.75 4.29 4.01 1aa7B1 GLU 240 HB2 0.05 0.04 0.04 -0.04 2.09 2.17 1aa7B1 GLU 240 HB3 0.04 0.05 0.10 -0.04 1.99 2.14 1aa7B1 GLU 240 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1aa7B1 GLU 240 HG3 0.02 -0.18 0.01 -0.04 2.34 2.15 1aa7B1 VAL 241 H 0.02 0.15 -0.29 -0.55 8.24 7.56 1aa7B1 VAL 241 HA 0.05 0.08 0.45 -0.75 4.13 3.96 1aa7B1 VAL 241 HB -0.02 0.11 0.14 -0.04 2.12 2.32 1aa7B1 VAL 241 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1aa7B1 VAL 241 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 1aa7B1 LEU 242 H -0.01 0.45 -0.12 -0.55 8.37 8.15 1aa7B1 LEU 242 HA -0.03 0.02 0.37 -0.75 4.35 3.95 1aa7B1 LEU 242 HB2 -0.09 0.10 0.09 -0.04 1.64 1.71 1aa7B1 LEU 242 HB3 -0.13 0.03 -0.10 -0.04 1.64 1.40 1aa7B1 LEU 242 HG -0.28 -0.06 -0.07 -0.04 1.64 1.19 1aa7B1 LEU 242 HD13 -0.47 0.00 -0.18 -0.04 0.93 0.24 1aa7B1 LEU 242 HD23 -0.69 -0.00 -0.04 -0.04 0.89 0.11 1aa7B1 MET 243 H 0.13 0.71 -0.06 -0.55 8.47 8.71 1aa7B1 MET 243 HA 0.41 0.04 0.43 -0.75 4.52 4.64 1aa7B1 MET 243 HB2 0.21 0.06 0.06 -0.04 2.15 2.45 1aa7B1 MET 243 HB3 0.42 -0.07 0.02 -0.04 2.03 2.35 1aa7B1 MET 243 HG2 0.18 0.15 0.02 -0.04 2.63 2.94 1aa7B1 MET 243 HG3 0.17 -0.00 -0.05 -0.04 2.56 2.64 1aa7B1 MET 243 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.09 1aa7B1 GLU 244 H 0.15 0.41 -0.28 -0.55 8.60 8.33 1aa7B1 GLU 244 HA 0.02 0.02 0.48 -0.75 4.29 4.07 1aa7B1 GLU 244 HB2 0.08 0.05 0.13 -0.04 2.09 2.30 1aa7B1 GLU 244 HB3 0.09 0.09 0.14 -0.04 1.99 2.27 1aa7B1 GLU 244 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1aa7B1 GLU 244 HG3 0.03 0.01 -0.14 -0.04 2.34 2.20 1aa7B1 TRP 245 H 0.26 0.48 -0.18 -0.55 7.97 7.99 1aa7B1 TRP 245 HE1 -0.00 -0.02 -0.04 -0.04 10.20 10.10 1aa7B1 TRP 245 HA -0.02 0.02 0.35 -0.75 4.62 4.22 1aa7B1 TRP 245 HB2 -0.01 0.02 0.11 -0.04 3.23 3.30 1aa7B1 TRP 245 HB3 0.01 0.13 0.17 -0.04 3.23 3.49 1aa7B1 TRP 245 HD1 -0.01 -0.01 -0.02 -0.04 7.22 7.14 1aa7B1 TRP 245 HE3 0.10 0.07 -0.11 -0.04 7.59 7.61 1aa7B1 TRP 245 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.34 1aa7B1 TRP 245 HZ3 0.15 -0.01 -0.08 -0.04 7.13 7.16 1aa7B1 TRP 245 HH2 0.05 -0.03 -0.07 -0.04 7.19 7.10 1aa7B1 LEU 246 H 0.40 0.52 -0.15 -0.55 8.37 8.59 1aa7B1 LEU 246 HA -0.12 -0.00 0.30 -0.75 4.35 3.77 1aa7B1 LEU 246 HB2 0.41 0.09 0.15 -0.04 1.64 2.26 1aa7B1 LEU 246 HB3 0.29 0.01 -0.08 -0.04 1.64 1.82 1aa7B1 LEU 246 HG 0.77 -0.02 -0.03 -0.04 1.64 2.32 1aa7B1 LEU 246 HD13 0.46 0.00 -0.19 -0.04 0.93 1.16 1aa7B1 LEU 246 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 1aa7B1 LYS 247 H -0.20 0.44 -0.31 -0.55 8.42 7.78 1aa7B1 LYS 247 HA -0.83 -0.03 0.34 -0.75 4.32 3.04 1aa7B1 LYS 247 HB2 -0.97 0.05 0.15 -0.04 1.87 1.06 1aa7B1 LYS 247 HB3 -0.32 0.13 0.15 -0.04 1.79 1.71 1aa7B1 LYS 247 HG2 -0.32 0.04 -0.11 -0.04 1.46 1.02 1aa7B1 LYS 247 HG3 -0.79 -0.09 0.04 -0.04 1.46 0.57 1aa7B1 LYS 247 HD2 -0.12 -0.07 -0.01 -0.04 1.69 1.45 1aa7B1 LYS 247 HD3 -0.12 0.04 -0.01 -0.04 1.68 1.55 1aa7B1 LYS 247 HE2 -0.07 0.05 -0.03 -0.04 2.99 2.90 1aa7B1 LYS 247 HE3 -0.01 -0.08 -0.00 -0.04 2.99 2.86 1aa7B1 THR 248 H -0.24 0.45 -0.33 -0.55 8.28 7.61 1aa7B1 THR 248 HA -0.19 0.11 0.62 -0.75 4.39 4.18 1aa7B1 THR 248 HB -0.14 -0.09 0.14 -0.04 4.32 4.20 1aa7B1 THR 248 HG23 -0.10 -0.02 -0.02 -0.04 1.22 1.05 1aa7B1 ARG 249 H -0.37 0.38 -0.40 -0.55 8.46 7.52 1aa7B1 ARG 249 HA -0.39 -0.00 0.48 -0.75 4.34 3.68 1aa7B1 ARG 249 HB2 -0.31 0.09 0.14 -0.04 1.90 1.77 1aa7B1 ARG 249 HB3 -0.33 -0.02 0.04 -0.04 1.80 1.45 1aa7B1 ARG 249 HG2 -0.93 0.17 0.05 -0.04 1.67 0.91 1aa7B1 ARG 249 HG3 -0.87 -0.12 -0.01 -0.04 1.67 0.64 1aa7B1 ARG 249 HD2 -2.59 -0.12 -0.07 -0.04 3.22 0.40 1aa7B1 ARG 249 HD3 -0.69 -0.03 0.03 -0.04 3.22 2.49 1aa7B1 PRO 250 HA -0.09 0.14 0.58 -0.51 4.44 4.56 1aa7B1 PRO 250 HB2 -0.06 -0.03 0.09 -0.04 2.28 2.25 1aa7B1 PRO 250 HB3 -0.07 0.06 0.13 -0.04 2.02 2.10 1aa7B1 PRO 250 HG2 -0.08 -0.03 -0.00 -0.04 2.03 1.88 1aa7B1 PRO 250 HG3 -0.07 0.01 0.08 -0.04 2.03 2.02 1aa7B1 PRO 250 HD2 -0.18 -0.00 0.25 -0.04 3.68 3.71 1aa7B1 PRO 250 HD3 -0.15 0.24 0.27 -0.04 3.65 3.97 1aa7B1 ILE 251 H -0.05 0.12 0.10 -0.55 8.25 7.87 1aa7B1 ILE 251 HA -0.04 0.00 0.34 -0.75 4.18 3.73 1aa7B1 ILE 251 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1aa7B1 ILE 251 HG12 -0.05 0.35 -0.24 -0.04 1.49 1.50 1aa7B1 ILE 251 HG13 -0.03 -0.00 -0.16 -0.04 1.21 0.97 1aa7B1 ILE 251 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1aa7B1 ILE 251 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1aa7B1 LEU 252 H -0.08 0.54 -0.61 -0.55 8.37 7.68 1aa7B1 LEU 252 HA -0.03 -0.03 0.44 -0.75 4.35 3.98 1aa7B1 LEU 252 HB2 -0.10 0.15 -0.02 -0.04 1.64 1.63 1aa7B1 LEU 252 HB3 -0.03 0.02 -0.13 -0.04 1.64 1.45 1aa7B1 LEU 252 HG -0.08 0.03 -0.02 -0.04 1.64 1.52 1aa7B1 LEU 252 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1aa7B1 LEU 252 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1aa7B1 SER 253 H -0.01 0.10 0.20 -0.55 8.46 8.21 1aa7B1 SER 253 HA -0.01 0.16 0.44 -0.75 4.49 4.33 1aa7B1 SER 253 HB2 -0.00 0.15 0.18 -0.04 3.95 4.24 1aa7B1 SER 253 HB3 0.00 -0.10 0.15 -0.04 3.93 3.94 1aa7B1 PRO 254 HA 0.04 0.17 0.42 -0.51 4.44 4.56 1aa7B1 PRO 254 HB2 0.02 -0.00 0.09 -0.04 2.28 2.34 1aa7B1 PRO 254 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1aa7B1 PRO 254 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 1aa7B1 PRO 254 HG3 -0.00 0.13 0.10 -0.04 2.03 2.21 1aa7B1 PRO 254 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 1aa7B1 PRO 254 HD3 -0.01 0.21 0.24 -0.04 3.65 4.06 1aa7B1 LEU 255 H 0.01 0.18 -0.11 -0.55 8.37 7.90 1aa7B1 LEU 255 HA -0.01 0.12 0.39 -0.75 4.35 4.10 1aa7B1 LEU 255 HB2 -0.00 0.04 0.12 -0.04 1.64 1.75 1aa7B1 LEU 255 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.64 1aa7B1 LEU 255 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1aa7B1 LEU 255 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 1aa7B1 LEU 255 HD23 -0.04 0.03 0.01 -0.04 0.89 0.85 1aa7B1 THR 256 H 0.01 0.13 -0.41 -0.55 8.28 7.46 1aa7B1 THR 256 HA -0.00 0.08 0.40 -0.75 4.39 4.12 1aa7B1 THR 256 HB 0.01 0.03 -0.00 -0.04 4.32 4.32 1aa7B1 THR 256 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1aa7B1 LYS 257 H 0.04 0.40 -0.44 -0.55 8.42 7.85 1aa7B1 LYS 257 HA 0.11 0.02 0.35 -0.75 4.32 4.04 1aa7B1 LYS 257 HB2 0.12 0.17 0.17 -0.04 1.87 2.29 1aa7B1 LYS 257 HB3 0.32 -0.10 -0.11 -0.04 1.79 1.86 1aa7B1 LYS 257 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.36 1aa7B1 LYS 257 HG3 0.00 0.02 -0.16 -0.04 1.46 1.29 1aa7B1 LYS 257 HD2 -0.02 -0.09 -0.11 -0.04 1.69 1.44 1aa7B1 LYS 257 HD3 -0.11 -0.07 -0.04 -0.04 1.68 1.41 1aa7B1 LYS 257 HE2 -0.16 0.05 0.04 -0.04 2.99 2.88 1aa7B1 LYS 257 HE3 -0.09 0.02 -0.09 -0.04 2.99 2.78 1aa7B1 GLY 258 H 0.04 0.51 -0.19 -0.55 8.43 8.24 1aa7B1 GLY 258 HA2 -0.14 -0.05 0.37 -0.51 4.01 3.68 1aa7B1 GLY 258 HA3 -0.07 0.10 0.27 -0.51 4.01 3.79 1aa7B1 ILE 259 H -0.03 0.58 -0.15 -0.55 8.25 8.09 1aa7B1 ILE 259 HA -0.08 0.02 0.39 -0.75 4.18 3.76 1aa7B1 ILE 259 HB -0.03 0.07 0.14 -0.04 1.89 2.03 1aa7B1 ILE 259 HG12 -0.13 -0.04 -0.01 -0.04 1.49 1.27 1aa7B1 ILE 259 HG13 -0.07 0.07 0.04 -0.04 1.21 1.21 1aa7B1 ILE 259 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1aa7B1 ILE 259 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1aa7B1 LEU 260 H -0.02 0.62 -0.21 -0.55 8.37 8.21 1aa7B1 LEU 260 HA -0.22 0.01 0.38 -0.75 4.35 3.76 1aa7B1 LEU 260 HB2 -0.00 0.14 0.08 -0.04 1.64 1.82 1aa7B1 LEU 260 HB3 -0.33 -0.07 -0.06 -0.04 1.64 1.14 1aa7B1 LEU 260 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 1aa7B1 LEU 260 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 1aa7B1 LEU 260 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.62 1aa7B1 GLY 261 H 0.02 0.56 -0.28 -0.55 8.43 8.18 1aa7B1 GLY 261 HA2 0.23 -0.01 0.46 -0.51 4.01 4.17 1aa7B1 GLY 261 HA3 -0.03 0.05 0.30 -0.51 4.01 3.81 1aa7B1 PHE 262 H 0.03 0.69 -0.18 -0.55 8.34 8.33 1aa7B1 PHE 262 HA 0.02 0.01 0.39 -0.75 4.62 4.28 1aa7B1 PHE 262 HB2 -0.24 0.02 0.05 -0.04 3.15 2.94 1aa7B1 PHE 262 HB3 -0.07 0.13 0.15 -0.04 3.06 3.23 1aa7B1 PHE 262 HD2 0.02 0.02 -0.35 -0.04 7.28 6.93 1aa7B1 PHE 262 HE2 0.04 0.04 -0.05 -0.04 7.38 7.37 1aa7B1 PHE 262 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.18 1aa7B1 VAL 263 H 0.19 0.63 -0.15 -0.55 8.24 8.36 1aa7B1 VAL 263 HA 0.38 0.01 0.45 -0.75 4.13 4.21 1aa7B1 VAL 263 HB -0.05 0.07 0.15 -0.04 2.12 2.25 1aa7B1 VAL 263 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.06 1aa7B1 VAL 263 HG23 0.22 0.02 -0.02 -0.04 0.95 1.14 1aa7B1 PHE 264 H 0.04 0.64 -0.19 -0.55 8.34 8.27 1aa7B1 PHE 264 HA 0.13 -0.01 0.33 -0.75 4.62 4.32 1aa7B1 PHE 264 HB2 0.12 0.13 0.12 -0.04 3.15 3.48 1aa7B1 PHE 264 HB3 0.09 -0.08 -0.06 -0.04 3.06 2.97 1aa7B1 PHE 264 HD2 0.11 -0.03 -0.12 -0.04 7.28 7.20 1aa7B1 PHE 264 HE2 0.07 -0.02 -0.15 -0.04 7.38 7.24 1aa7B1 PHE 264 HZ 0.03 -0.03 -0.10 -0.04 7.32 7.18 1aa7B1 THR 265 H 0.19 0.46 -0.27 -0.55 8.28 8.12 1aa7B1 THR 265 HA 0.10 0.04 0.45 -0.75 4.39 4.23 1aa7B1 THR 265 HB 0.04 -0.05 0.08 -0.04 4.32 4.36 1aa7B1 THR 265 HG23 0.22 0.09 0.09 -0.04 1.22 1.57 1aa7B1 LEU 266 H 0.07 0.25 -0.42 -0.55 8.37 7.72 1aa7B1 LEU 266 HA -0.08 0.06 0.46 -0.75 4.35 4.03 1aa7B1 LEU 266 HB2 -0.19 0.05 0.06 -0.04 1.64 1.53 1aa7B1 LEU 266 HB3 0.11 0.11 0.14 -0.04 1.64 1.96 1aa7B1 LEU 266 HG -0.30 -0.03 -0.13 -0.04 1.64 1.14 1aa7B1 LEU 266 HD13 -0.19 -0.03 -0.01 -0.04 0.93 0.66 1aa7B1 LEU 266 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.65 1aa7B1 THR 267 H 0.23 0.44 -0.04 -0.55 8.28 8.36 1aa7B1 THR 267 HA 0.22 0.06 0.67 -0.75 4.39 4.58 1aa7B1 THR 267 HB 0.47 -0.02 -0.10 -0.04 4.32 4.63 1aa7B1 THR 267 HG23 0.67 -0.02 -0.04 -0.04 1.22 1.79 1aa7B1 VAL 268 H 0.18 0.46 -0.05 -0.55 8.24 8.29 1aa7B1 VAL 268 HA 0.08 0.06 0.36 -0.75 4.13 3.88 1aa7B1 VAL 268 HB 0.10 0.32 0.11 -0.04 2.12 2.60 1aa7B1 VAL 268 HG13 0.04 -0.04 -0.42 -0.04 0.97 0.50 1aa7B1 VAL 268 HG23 -0.00 -0.05 -0.08 -0.04 0.95 0.78 1aa7B1 PRO 269 HA 0.03 0.16 0.61 -0.51 4.44 4.73 1aa7B1 PRO 269 HB2 0.02 -0.04 0.08 -0.04 2.28 2.29 1aa7B1 PRO 269 HB3 0.03 0.06 0.17 -0.04 2.02 2.24 1aa7B1 PRO 269 HG2 0.02 -0.17 0.22 -0.04 2.03 2.06 1aa7B1 PRO 269 HG3 0.02 0.10 0.15 -0.04 2.03 2.26 1aa7B1 PRO 269 HD2 0.03 0.07 0.31 -0.04 3.68 4.05 1aa7B1 PRO 269 HD3 0.06 0.25 0.26 -0.04 3.65 4.18 1aa7B1 SER 270 H 0.02 0.18 0.02 -0.55 8.46 8.13 1aa7B1 SER 270 HA 0.00 0.07 0.61 -0.75 4.49 4.43 1aa7B1 SER 270 HB2 0.00 0.16 0.26 -0.04 3.95 4.33 1aa7B1 SER 270 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 1aa7B1 GLU 271 H 0.00 0.49 0.17 -0.55 8.60 8.72 1aa7B1 GLU 271 HA 0.01 0.05 0.58 -0.75 4.29 4.17 1aa7B1 GLU 271 HB2 -0.01 0.21 0.07 -0.04 2.09 2.32 1aa7B1 GLU 271 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1aa7B1 GLU 271 HG2 -0.03 -0.05 -0.18 -0.04 2.34 2.04 1aa7B1 GLU 271 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.26 1aa7B1 ARG 272 H -0.00 0.08 -0.02 -0.55 8.46 7.97 1aa7B1 ARG 272 HA -0.00 0.04 0.31 -0.75 4.34 3.93 1aa7B1 ARG 272 HB2 0.00 0.10 0.25 -0.04 1.90 2.22 1aa7B1 ARG 272 HB3 -0.00 -0.00 0.15 -0.04 1.80 1.91 1aa7B1 ARG 272 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.62 1aa7B1 ARG 272 HG3 0.00 -0.06 -0.35 -0.04 1.67 1.22 1aa7B1 ARG 272 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 1aa7B1 ARG 272 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1aa7B1 GLY 273 H -0.00 0.10 0.19 -0.55 8.43 8.17 1aa7B1 GLY 273 HA2 -0.02 0.26 0.78 -0.51 4.01 4.53 1aa7B1 GLY 273 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 1aa7B1 LEU 274 H -0.00 0.38 -0.03 -0.55 8.37 8.16 1aa7B1 LEU 274 HA 0.01 -0.05 0.47 -0.75 4.35 4.02 1aa7B1 LEU 274 HB2 0.02 -0.05 0.17 -0.04 1.64 1.74 1aa7B1 LEU 274 HB3 0.01 0.05 0.09 -0.04 1.64 1.75 1aa7B1 LEU 274 HG 0.04 0.35 -0.11 -0.04 1.64 1.87 1aa7B1 LEU 274 HD13 0.04 -0.05 0.04 -0.04 0.93 0.93 1aa7B1 LEU 274 HD23 0.07 -0.05 -0.11 -0.04 0.89 0.76 1aa7B1 GLN 275 H 0.00 0.02 0.22 -0.55 8.47 8.17 1aa7B1 GLN 275 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1aa7B1 GLN 275 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1aa7B1 GLN 275 HA -0.04 0.07 0.46 -0.75 4.36 4.10 1aa7B1 GLN 275 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 1aa7B1 GLN 275 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1aa7B1 GLN 275 HG2 -0.00 0.01 0.13 -0.04 2.40 2.50 1aa7B1 GLN 275 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.38 1aa7B1 ARG 276 H -0.10 0.10 0.14 -0.55 8.46 8.05 1aa7B1 ARG 276 HA -0.12 0.06 0.41 -0.75 4.34 3.93 1aa7B1 ARG 276 HB2 -0.14 -0.04 0.05 -0.04 1.90 1.73 1aa7B1 ARG 276 HB3 -0.34 -0.02 0.03 -0.04 1.80 1.43 1aa7B1 ARG 276 HG2 -0.26 -0.05 0.10 -0.04 1.67 1.41 1aa7B1 ARG 276 HG3 -0.43 0.21 0.11 -0.04 1.67 1.52 1aa7B1 ARG 276 HD2 -1.72 0.08 0.09 -0.04 3.22 1.63 1aa7B1 ARG 276 HD3 -0.58 -0.10 0.05 -0.04 3.22 2.54 1aa7B1 ARG 277 H 0.23 0.14 0.12 -0.55 8.46 8.39 1aa7B1 ARG 277 HA 0.09 0.21 0.79 -0.75 4.34 4.67 1aa7B1 ARG 277 HB2 -0.31 -0.05 0.10 -0.04 1.90 1.60 1aa7B1 ARG 277 HB3 0.09 -0.10 0.03 -0.04 1.80 1.79 1aa7B1 ARG 277 HG2 0.10 0.09 -0.02 -0.04 1.67 1.80 1aa7B1 ARG 277 HG3 0.18 0.01 -0.01 -0.04 1.67 1.81 1aa7B1 ARG 277 HD2 0.20 -0.01 -0.06 -0.04 3.22 3.31 1aa7B1 ARG 277 HD3 0.21 -0.08 -0.01 -0.04 3.22 3.30 1aa7B1 ARG 278 H 0.10 0.27 0.16 -0.55 8.46 8.44 1aa7B1 ARG 278 HA 0.06 0.11 0.38 -0.75 4.34 4.14 1aa7B1 ARG 278 HB2 0.07 0.09 0.11 -0.04 1.90 2.13 1aa7B1 ARG 278 HB3 0.11 -0.01 0.12 -0.04 1.80 1.98 1aa7B1 ARG 278 HG2 0.06 0.04 -0.04 -0.04 1.67 1.70 1aa7B1 ARG 278 HG3 0.07 -0.03 -0.21 -0.04 1.67 1.47 1aa7B1 ARG 278 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 1aa7B1 ARG 278 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 1aa7B1 PHE 279 H 0.28 0.12 -0.17 -0.55 8.34 8.01 1aa7B1 PHE 279 HA 0.01 0.10 0.34 -0.75 4.62 4.31 1aa7B1 PHE 279 HB2 0.00 0.09 0.05 -0.04 3.15 3.26 1aa7B1 PHE 279 HB3 0.02 0.00 0.07 -0.04 3.06 3.11 1aa7B1 PHE 279 HD2 0.02 -0.04 -0.17 -0.04 7.28 7.06 1aa7B1 PHE 279 HE2 0.06 0.03 -0.13 -0.04 7.38 7.30 1aa7B1 PHE 279 HZ 0.11 0.01 0.03 -0.04 7.32 7.43 1aa7B1 VAL 280 H -0.55 0.11 -0.40 -0.55 8.24 6.84 1aa7B1 VAL 280 HA -0.33 0.08 0.43 -0.75 4.13 3.56 1aa7B1 VAL 280 HB -0.50 0.10 0.09 -0.04 2.12 1.77 1aa7B1 VAL 280 HG13 -1.01 0.02 -0.13 -0.04 0.97 -0.19 1aa7B1 VAL 280 HG23 -1.01 0.00 -0.03 -0.04 0.95 -0.13 1aa7B1 GLN 281 H -0.07 0.48 -0.11 -0.55 8.47 8.22 1aa7B1 GLN 281 HE21 0.02 0.01 -0.21 -0.04 6.97 6.75 1aa7B1 GLN 281 HE22 0.04 0.02 -0.22 -0.04 7.69 7.48 1aa7B1 GLN 281 HA 0.02 0.05 0.30 -0.75 4.36 3.98 1aa7B1 GLN 281 HB2 0.05 0.04 0.14 -0.04 2.15 2.34 1aa7B1 GLN 281 HB3 0.05 -0.02 -0.02 -0.04 2.02 2.00 1aa7B1 GLN 281 HG2 0.18 0.03 -0.10 -0.04 2.40 2.47 1aa7B1 GLN 281 HG3 0.23 0.12 -0.07 -0.04 2.39 2.62 1aa7B1 ASN 282 H 0.02 0.70 -0.18 -0.55 8.53 8.52 1aa7B1 ASN 282 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.92 1aa7B1 ASN 282 HD22 0.06 -0.01 -0.09 -0.04 7.74 7.66 1aa7B1 ASN 282 HA 0.02 -0.00 0.30 -0.75 4.76 4.32 1aa7B1 ASN 282 HB2 0.06 0.09 0.08 -0.04 2.88 3.06 1aa7B1 ASN 282 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.74 1aa7B1 ALA 283 H -0.01 0.29 -0.51 -0.55 8.40 7.62 1aa7B1 ALA 283 HA 0.00 -0.00 0.32 -0.75 4.34 3.91 1aa7B1 ALA 283 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1aa7B1 LEU 284 H -0.05 0.39 -0.22 -0.55 8.37 7.95 1aa7B1 LEU 284 HA -0.04 0.13 0.71 -0.75 4.35 4.39 1aa7B1 LEU 284 HB2 -0.05 0.04 -0.00 -0.04 1.64 1.58 1aa7B1 LEU 284 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.62 1aa7B1 LEU 284 HG -0.13 -0.01 -0.11 -0.04 1.64 1.35 1aa7B1 LEU 284 HD13 -0.12 -0.00 -0.24 -0.04 0.93 0.53 1aa7B1 LEU 284 HD23 -0.11 -0.00 -0.15 -0.04 0.89 0.59 1aa7B1 ASN 285 H -0.01 0.43 -0.10 -0.55 8.53 8.31 1aa7B1 ASN 285 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.86 1aa7B1 ASN 285 HD22 0.02 -0.06 -0.15 -0.04 7.74 7.51 1aa7B1 ASN 285 HA -0.00 0.02 0.22 -0.75 4.76 4.25 1aa7B1 ASN 285 HB2 0.00 0.04 0.08 -0.04 2.88 2.96 1aa7B1 ASN 285 HB3 0.00 -0.11 -0.08 -0.04 2.79 2.56 1aa7B1 GLY 286 H -0.00 0.14 -0.13 -0.55 8.43 7.89 1aa7B1 GLY 286 HA2 -0.01 0.08 0.21 -0.51 4.01 3.79 1aa7B1 GLY 286 HA3 -0.01 0.25 0.87 -0.51 4.01 4.61 1aa7B1 ASN 287 H 0.00 0.11 -0.00 -0.55 8.53 8.09 1aa7B1 ASN 287 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 1aa7B1 ASN 287 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1aa7B1 ASN 287 HA 0.00 0.07 0.33 -0.75 4.76 4.41 1aa7B1 ASN 287 HB2 0.00 0.02 0.12 -0.04 2.88 2.98 1aa7B1 ASN 287 HB3 0.00 -0.00 -0.18 -0.04 2.79 2.57 1aa7B1 GLY 288 H 0.00 0.19 -0.57 -0.55 8.43 7.51 1aa7B1 GLY 288 HA2 0.00 0.04 0.16 -0.51 4.01 3.70 1aa7B1 GLY 288 HA3 0.00 0.23 0.67 -0.51 4.01 4.40 1aa7B1 ASP 289 H 0.00 0.17 -0.15 -0.55 8.40 7.87 1aa7B1 ASP 289 HA 0.00 0.18 0.53 -0.75 4.63 4.59 1aa7B1 ASP 289 HB2 0.00 0.12 0.10 -0.04 2.71 2.89 1aa7B1 ASP 289 HB3 0.00 -0.02 0.20 -0.04 2.70 2.84 1aa7B1 PRO 290 HA 0.00 0.11 0.47 -0.51 4.44 4.52 1aa7B1 PRO 290 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1aa7B1 PRO 290 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1aa7B1 PRO 290 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 1aa7B1 PRO 290 HG3 0.00 0.10 0.11 -0.04 2.03 2.21 1aa7B1 PRO 290 HD2 0.00 0.04 0.31 -0.04 3.68 3.99 1aa7B1 PRO 290 HD3 0.00 0.49 0.36 -0.04 3.65 4.46 1aa7B1 ASN 291 H 0.01 0.18 -0.16 -0.55 8.53 8.01 1aa7B1 ASN 291 HD21 0.01 0.05 0.02 -0.04 7.03 7.06 1aa7B1 ASN 291 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1aa7B1 ASN 291 HA 0.01 0.13 0.44 -0.75 4.76 4.60 1aa7B1 ASN 291 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 1aa7B1 ASN 291 HB3 0.01 0.06 0.01 -0.04 2.79 2.83 1aa7B1 ASN 292 H 0.01 0.11 -0.25 -0.55 8.53 7.86 1aa7B1 ASN 292 HD21 -0.00 0.20 -0.05 -0.04 7.03 7.14 1aa7B1 ASN 292 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 1aa7B1 ASN 292 HA 0.02 0.05 0.44 -0.75 4.76 4.51 1aa7B1 ASN 292 HB2 0.01 -0.04 0.08 -0.04 2.88 2.90 1aa7B1 ASN 292 HB3 0.01 0.19 0.13 -0.04 2.79 3.07 1aa7B1 MET 293 H 0.01 0.41 -0.18 -0.55 8.47 8.16 1aa7B1 MET 293 HA -0.00 0.08 0.43 -0.75 4.52 4.27 1aa7B1 MET 293 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 1aa7B1 MET 293 HB3 -0.00 0.01 -0.05 -0.04 2.03 1.94 1aa7B1 MET 293 HG2 -0.00 0.08 -0.08 -0.04 2.63 2.59 1aa7B1 MET 293 HG3 -0.00 -0.01 -0.11 -0.04 2.56 2.40 1aa7B1 MET 293 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 1aa7B1 ASP 294 H 0.02 0.47 -0.30 -0.55 8.40 8.03 1aa7B1 ASP 294 HA 0.02 0.05 0.43 -0.75 4.63 4.38 1aa7B1 ASP 294 HB2 0.02 0.04 0.13 -0.04 2.71 2.85 1aa7B1 ASP 294 HB3 0.02 0.14 0.21 -0.04 2.70 3.04 1aa7B1 LYS 295 H 0.04 0.37 -0.26 -0.55 8.42 8.01 1aa7B1 LYS 295 HA 0.13 0.04 0.39 -0.75 4.32 4.12 1aa7B1 LYS 295 HB2 0.08 0.12 0.18 -0.04 1.87 2.21 1aa7B1 LYS 295 HB3 0.23 -0.06 0.06 -0.04 1.79 1.98 1aa7B1 LYS 295 HG2 0.06 0.25 0.14 -0.04 1.46 1.86 1aa7B1 LYS 295 HG3 0.07 -0.06 0.06 -0.04 1.46 1.49 1aa7B1 LYS 295 HD2 0.10 -0.03 -0.05 -0.04 1.69 1.67 1aa7B1 LYS 295 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1aa7B1 LYS 295 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 1aa7B1 LYS 295 HE3 0.33 -0.03 0.06 -0.04 2.99 3.31 1aa7B1 ALA 296 H 0.01 0.44 -0.18 -0.55 8.40 8.12 1aa7B1 ALA 296 HA -0.10 0.07 0.50 -0.75 4.34 4.05 1aa7B1 ALA 296 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1aa7B1 VAL 297 H 0.00 0.50 -0.31 -0.55 8.24 7.88 1aa7B1 VAL 297 HA 0.07 0.04 0.46 -0.75 4.13 3.94 1aa7B1 VAL 297 HB 0.03 0.14 0.15 -0.04 2.12 2.39 1aa7B1 VAL 297 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1aa7B1 VAL 297 HG23 0.00 0.05 -0.00 -0.04 0.95 0.96 1aa7B1 LYS 298 H 0.03 0.46 -0.09 -0.55 8.42 8.26 1aa7B1 LYS 298 HA 0.03 0.05 0.54 -0.75 4.32 4.19 1aa7B1 LYS 298 HB2 0.14 0.08 0.16 -0.04 1.87 2.20 1aa7B1 LYS 298 HB3 0.14 -0.02 -0.01 -0.04 1.79 1.86 1aa7B1 LYS 298 HG2 0.06 -0.03 0.03 -0.04 1.46 1.47 1aa7B1 LYS 298 HG3 0.05 0.10 0.06 -0.04 1.46 1.63 1aa7B1 LYS 298 HD2 0.09 -0.02 -0.13 -0.04 1.69 1.58 1aa7B1 LYS 298 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 1aa7B1 LYS 298 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1aa7B1 LYS 298 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1aa7B1 LEU 299 H -0.22 0.55 -0.19 -0.55 8.37 7.96 1aa7B1 LEU 299 HA -0.43 0.04 0.44 -0.75 4.35 3.66 1aa7B1 LEU 299 HB2 -1.59 0.02 0.06 -0.04 1.64 0.09 1aa7B1 LEU 299 HB3 -0.40 0.14 0.13 -0.04 1.64 1.47 1aa7B1 LEU 299 HG -0.22 -0.02 -0.27 -0.04 1.64 1.09 1aa7B1 LEU 299 HD13 -0.28 -0.01 -0.10 -0.04 0.93 0.51 1aa7B1 LEU 299 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.51 1aa7B1 TYR 300 H 0.00 0.56 -0.18 -0.55 8.29 8.12 1aa7B1 TYR 300 HA -0.08 -0.03 0.31 -0.75 4.56 4.00 1aa7B1 TYR 300 HB2 -0.06 0.04 0.08 -0.04 3.06 3.08 1aa7B1 TYR 300 HB3 -0.05 0.11 0.12 -0.04 2.98 3.12 1aa7B1 TYR 300 HD2 -0.03 0.01 -0.10 -0.04 7.15 7.00 1aa7B1 TYR 300 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 1aa7B1 ARG 301 H -0.01 0.48 -0.38 -0.55 8.46 7.99 1aa7B1 ARG 301 HA -0.26 0.02 0.47 -0.75 4.34 3.81 1aa7B1 ARG 301 HB2 -0.02 0.02 0.14 -0.04 1.90 2.01 1aa7B1 ARG 301 HB3 -0.02 0.18 0.21 -0.04 1.80 2.12 1aa7B1 ARG 301 HG2 -0.03 -0.01 -0.10 -0.04 1.67 1.49 1aa7B1 ARG 301 HG3 -0.07 -0.04 0.02 -0.04 1.67 1.55 1aa7B1 ARG 301 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 1aa7B1 ARG 301 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1aa7B1 LYS 302 H -0.08 0.42 -0.31 -0.55 8.42 7.90 1aa7B1 LYS 302 HA -0.06 0.04 0.39 -0.75 4.32 3.94 1aa7B1 LYS 302 HB2 -0.04 0.14 0.17 -0.04 1.87 2.10 1aa7B1 LYS 302 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 1aa7B1 LYS 302 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 1aa7B1 LYS 302 HG3 0.01 0.15 0.06 -0.04 1.46 1.65 1aa7B1 LYS 302 HD2 0.18 0.02 -0.02 -0.04 1.69 1.83 1aa7B1 LYS 302 HD3 0.08 -0.05 -0.01 -0.04 1.68 1.66 1aa7B1 LYS 302 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1aa7B1 LYS 302 HE3 0.11 0.02 -0.04 -0.04 2.99 3.04 1aa7B1 LEU 303 H -0.11 0.71 0.02 -0.55 8.37 8.43 1aa7B1 LEU 303 HA -0.07 -0.04 0.42 -0.75 4.35 3.91 1aa7B1 LEU 303 HB2 -0.05 0.10 0.04 -0.04 1.64 1.69 1aa7B1 LEU 303 HB3 -0.03 -0.08 -0.03 -0.04 1.64 1.46 1aa7B1 LEU 303 HG -0.09 0.13 -0.08 -0.04 1.64 1.56 1aa7B1 LEU 303 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1aa7B1 LEU 303 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1aa7B1 LYS 304 H -0.26 0.45 -0.52 -0.55 8.42 7.53 1aa7B1 LYS 304 HA -0.16 0.01 0.38 -0.75 4.32 3.79 1aa7B1 LYS 304 HB2 -0.50 0.26 0.18 -0.04 1.87 1.77 1aa7B1 LYS 304 HB3 -0.21 -0.00 -0.02 -0.04 1.79 1.51 1aa7B1 LYS 304 HG2 -0.39 0.02 0.10 -0.04 1.46 1.15 1aa7B1 LYS 304 HG3 -0.38 -0.05 0.05 -0.04 1.46 1.05 1aa7B1 LYS 304 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.56 1aa7B1 LYS 304 HD3 -0.08 -0.01 0.16 -0.04 1.68 1.71 1aa7B1 LYS 304 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1aa7B1 LYS 304 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.92 1aa7B1 ARG 305 H -0.10 0.34 -0.49 -0.55 8.46 7.66 1aa7B1 ARG 305 HA -0.05 0.14 0.81 -0.75 4.34 4.49 1aa7B1 ARG 305 HB2 -0.04 0.12 0.08 -0.04 1.90 2.02 1aa7B1 ARG 305 HB3 -0.03 -0.10 0.10 -0.04 1.80 1.73 1aa7B1 ARG 305 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 1aa7B1 ARG 305 HG3 -0.08 0.16 -0.00 -0.04 1.67 1.70 1aa7B1 ARG 305 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 1aa7B1 ARG 305 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 1aa7B1 GLU 306 H -0.05 0.32 -0.23 -0.55 8.60 8.09 1aa7B1 GLU 306 HA -0.01 0.02 0.57 -0.75 4.29 4.12 1aa7B1 GLU 306 HB2 -0.03 0.11 0.06 -0.04 2.09 2.19 1aa7B1 GLU 306 HB3 -0.02 -0.24 0.04 -0.04 1.99 1.72 1aa7B1 GLU 306 HG2 -0.05 0.25 0.04 -0.04 2.34 2.54 1aa7B1 GLU 306 HG3 -0.05 -0.04 -0.11 -0.04 2.34 2.11 1aa7B1 ILE 307 H 0.01 -0.06 0.24 -0.55 8.25 7.88 1aa7B1 ILE 307 HA 0.01 0.23 0.84 -0.75 4.18 4.51 1aa7B1 ILE 307 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 1aa7B1 ILE 307 HG12 0.01 0.07 0.02 -0.04 1.49 1.55 1aa7B1 ILE 307 HG13 0.03 -0.08 -0.14 -0.04 1.21 0.97 1aa7B1 ILE 307 HG23 0.00 0.05 -0.15 -0.04 0.93 0.79 1aa7B1 ILE 307 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 1aa7B1 THR 308 H 0.03 -0.04 0.19 -0.55 8.28 7.91 1aa7B1 THR 308 HA 0.10 0.34 1.09 -0.75 4.39 5.16 1aa7B1 THR 308 HB 0.13 -0.05 0.13 -0.04 4.32 4.49 1aa7B1 THR 308 HG23 0.06 0.06 -0.05 -0.04 1.22 1.25 1aa7B1 PHE 309 H 0.25 0.23 0.13 -0.55 8.34 8.39 1aa7B1 PHE 309 HA 0.06 0.25 0.38 -0.75 4.62 4.55 1aa7B1 PHE 309 HB2 0.09 0.06 0.13 -0.04 3.15 3.39 1aa7B1 PHE 309 HB3 0.07 -0.05 0.15 -0.04 3.06 3.19 1aa7B1 PHE 309 HD2 0.11 0.00 -0.11 -0.04 7.28 7.24 1aa7B1 PHE 309 HE2 0.02 0.08 -0.21 -0.04 7.38 7.24 1aa7B1 PHE 309 HZ -0.10 0.07 -0.10 -0.04 7.32 7.15 1aa7B1 HIS 310 H 0.29 0.08 -0.06 -0.55 8.41 8.17 1aa7B1 HIS 310 HA -0.16 0.17 0.43 -0.75 4.63 4.32 1aa7B1 HIS 310 HB2 0.15 0.05 0.07 -0.04 3.26 3.49 1aa7B1 HIS 310 HB3 0.06 -0.06 0.07 -0.04 3.20 3.23 1aa7B1 HIS 310 HD2 0.06 0.03 -0.01 -0.04 6.97 7.01 1aa7B1 HIS 310 HE1 0.01 0.04 -0.08 -0.04 7.75 7.67 1aa7B1 GLY 311 H 0.07 0.00 -0.22 -0.55 8.43 7.73 1aa7B1 GLY 311 HA2 -0.09 0.13 0.42 -0.51 4.01 3.96 1aa7B1 GLY 311 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 1aa7B1 ALA 312 H -0.09 0.39 -0.24 -0.55 8.40 7.91 1aa7B1 ALA 312 HA -0.09 0.07 0.40 -0.75 4.34 3.96 1aa7B1 ALA 312 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 1aa7B1 LYS 313 H -0.39 0.55 -0.12 -0.55 8.42 7.90 1aa7B1 LYS 313 HA -0.28 0.12 0.25 -0.75 4.32 3.65 1aa7B1 LYS 313 HB2 -0.88 -0.03 0.18 -0.04 1.87 1.10 1aa7B1 LYS 313 HB3 -0.53 0.01 0.15 -0.04 1.79 1.38 1aa7B1 LYS 313 HG2 -0.25 0.00 -0.12 -0.04 1.46 1.05 1aa7B1 LYS 313 HG3 -0.34 0.03 0.05 -0.04 1.46 1.16 1aa7B1 LYS 313 HD2 -0.43 0.03 -0.12 -0.04 1.69 1.13 1aa7B1 LYS 313 HD3 -0.57 -0.03 -0.03 -0.04 1.68 1.00 1aa7B1 LYS 313 HE2 0.20 -0.03 -0.06 -0.04 2.99 3.05 1aa7B1 LYS 313 HE3 -0.35 -0.02 -0.03 -0.04 2.99 2.54 1aa7B1 GLU 314 H -0.35 0.46 -0.33 -0.55 8.60 7.83 1aa7B1 GLU 314 HA -0.16 0.04 0.31 -0.75 4.29 3.72 1aa7B1 GLU 314 HB2 -0.51 0.04 0.10 -0.04 2.09 1.67 1aa7B1 GLU 314 HB3 -0.20 0.03 0.12 -0.04 1.99 1.90 1aa7B1 GLU 314 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.18 1aa7B1 GLU 314 HG3 -0.06 0.01 -0.16 -0.04 2.34 2.09 1aa7B1 ILE 315 H -0.09 0.52 -0.03 -0.55 8.25 8.09 1aa7B1 ILE 315 HA 0.01 0.07 0.54 -0.75 4.18 4.04 1aa7B1 ILE 315 HB 0.08 -0.02 -0.06 -0.04 1.89 1.84 1aa7B1 ILE 315 HG12 -0.06 0.21 0.13 -0.04 1.49 1.73 1aa7B1 ILE 315 HG13 -0.05 0.07 -0.00 -0.04 1.21 1.19 1aa7B1 ILE 315 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1aa7B1 ILE 315 HD13 -0.04 -0.02 -0.18 -0.04 0.88 0.60 1aa7B1 SER 316 H -0.06 0.44 -0.30 -0.55 8.46 7.99 1aa7B1 SER 316 HA 0.06 -0.01 0.38 -0.75 4.49 4.16 1aa7B1 SER 316 HB2 -0.10 0.20 0.09 -0.04 3.95 4.10 1aa7B1 SER 316 HB3 -0.06 -0.07 0.03 -0.04 3.93 3.79 1aa7B1 LEU 317 H -0.03 0.33 -0.46 -0.55 8.37 7.66 1aa7B1 LEU 317 HA -0.00 0.07 0.45 -0.75 4.35 4.11 1aa7B1 LEU 317 HB2 -0.03 0.20 0.09 -0.04 1.64 1.85 1aa7B1 LEU 317 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.61 1aa7B1 LEU 317 HG -0.08 0.33 0.07 -0.04 1.64 1.91 1aa7B1 LEU 317 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.79 1aa7B1 LEU 317 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1aa7B1 SER 318 H 0.06 0.43 -0.55 -0.55 8.46 7.85 1aa7B1 SER 318 HA -0.09 0.13 0.74 -0.75 4.49 4.51 1aa7B1 SER 318 HB2 -0.23 -0.08 0.17 -0.04 3.95 3.76 1aa7B1 SER 318 HB3 -0.08 -0.03 0.07 -0.04 3.93 3.85 1aa7B1 TYR 319 H 0.10 0.42 -0.45 -0.55 8.29 7.82 1aa7B1 TYR 319 HA -0.02 0.10 0.92 -0.75 4.56 4.81 1aa7B1 TYR 319 HB2 -0.03 0.19 0.05 -0.04 3.06 3.22 1aa7B1 TYR 319 HB3 -0.02 -0.13 -0.03 -0.04 2.98 2.76 1aa7B1 TYR 319 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.07 1aa7B1 TYR 319 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 1aa7B1 SER 320 H 0.09 0.08 0.15 -0.55 8.46 8.24 1aa7B1 SER 320 HA 0.02 0.22 0.52 -0.75 4.49 4.50 1aa7B1 SER 320 HB2 0.01 0.01 0.15 -0.04 3.95 4.09 1aa7B1 SER 320 HB3 0.01 0.13 0.14 -0.04 3.93 4.17 1aa7B1 ALA 321 H 0.01 0.25 0.18 -0.55 8.40 8.29 1aa7B1 ALA 321 HA -0.00 0.14 0.38 -0.75 4.34 4.11 1aa7B1 ALA 321 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1aa7B1 GLY 322 H 0.01 0.05 -0.32 -0.55 8.43 7.63 1aa7B1 GLY 322 HA2 -0.00 0.16 0.52 -0.51 4.01 4.18 1aa7B1 GLY 322 HA3 0.01 0.06 0.25 -0.51 4.01 3.81 1aa7B1 ALA 323 H 0.03 0.11 -0.16 -0.55 8.40 7.84 1aa7B1 ALA 323 HA 0.01 0.14 0.52 -0.75 4.34 4.26 1aa7B1 ALA 323 HB3 0.10 0.02 0.00 -0.04 1.41 1.50 1aa7B1 LEU 324 H 0.01 0.48 -0.27 -0.55 8.37 8.04 1aa7B1 LEU 324 HA -0.07 0.05 0.36 -0.75 4.35 3.94 1aa7B1 LEU 324 HB2 -0.02 0.04 0.07 -0.04 1.64 1.68 1aa7B1 LEU 324 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1aa7B1 LEU 324 HG 0.05 -0.02 -0.21 -0.04 1.64 1.43 1aa7B1 LEU 324 HD13 0.00 0.00 -0.30 -0.04 0.93 0.59 1aa7B1 LEU 324 HD23 -0.04 0.05 -0.01 -0.04 0.89 0.86 1aa7B1 ALA 325 H -0.04 0.43 -0.17 -0.55 8.40 8.07 1aa7B1 ALA 325 HA -0.10 0.02 0.41 -0.75 4.34 3.92 1aa7B1 ALA 325 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 1aa7B1 SER 326 H -0.03 0.34 -0.24 -0.55 8.46 7.99 1aa7B1 SER 326 HA -0.03 0.31 0.47 -0.75 4.49 4.49 1aa7B1 SER 326 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 1aa7B1 SER 326 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 1aa7B1 CYS 327 H -0.06 0.42 -0.34 -0.55 8.50 7.98 1aa7B1 CYS 327 HA -0.05 0.02 0.46 -0.75 4.58 4.26 1aa7B1 CYS 327 HB2 -0.10 0.07 0.19 -0.04 2.97 3.09 1aa7B1 CYS 327 HB3 -0.09 0.11 0.12 -0.04 2.97 3.07 1aa7B1 MET 328 H -0.09 0.50 -0.29 -0.55 8.47 8.04 1aa7B1 MET 328 HA -0.09 -0.01 0.36 -0.75 4.52 4.02 1aa7B1 MET 328 HB2 -0.19 0.23 0.15 -0.04 2.15 2.30 1aa7B1 MET 328 HB3 -0.46 -0.07 -0.05 -0.04 2.03 1.41 1aa7B1 MET 328 HG2 -0.57 -0.07 -0.06 -0.04 2.63 1.90 1aa7B1 MET 328 HG3 -0.23 0.15 -0.04 -0.04 2.56 2.39 1aa7B1 MET 328 HE3 -0.81 -0.01 -0.04 -0.04 2.10 1.20 1aa7B1 GLY 329 H -0.02 0.41 -0.44 -0.55 8.43 7.83 1aa7B1 GLY 329 HA2 0.11 -0.03 0.32 -0.51 4.01 3.90 1aa7B1 GLY 329 HA3 0.02 0.13 0.11 -0.51 4.01 3.76 1aa7B1 LEU 330 H -0.02 0.60 -0.17 -0.55 8.37 8.23 1aa7B1 LEU 330 HA -0.06 0.02 0.31 -0.75 4.35 3.87 1aa7B1 LEU 330 HB2 -0.13 0.17 0.09 -0.04 1.64 1.73 1aa7B1 LEU 330 HB3 -0.26 -0.08 -0.14 -0.04 1.64 1.12 1aa7B1 LEU 330 HG -0.07 0.18 0.00 -0.04 1.64 1.71 1aa7B1 LEU 330 HD13 -0.16 -0.02 -0.16 -0.04 0.93 0.55 1aa7B1 LEU 330 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1aa7B1 ILE 331 H 0.03 0.44 -0.34 -0.55 8.25 7.83 1aa7B1 ILE 331 HA -0.02 0.24 0.45 -0.75 4.18 4.09 1aa7B1 ILE 331 HB 0.30 0.13 0.09 -0.04 1.89 2.37 1aa7B1 ILE 331 HG12 0.07 -0.06 -0.27 -0.04 1.49 1.18 1aa7B1 ILE 331 HG13 0.01 0.06 -0.08 -0.04 1.21 1.15 1aa7B1 ILE 331 HG23 0.12 -0.02 -0.10 -0.04 0.93 0.88 1aa7B1 ILE 331 HD13 0.13 -0.02 -0.15 -0.04 0.88 0.80 1aa7B1 TYR 332 H 0.31 0.58 -0.09 -0.55 8.29 8.54 1aa7B1 TYR 332 HA -0.10 0.04 0.35 -0.75 4.56 4.09 1aa7B1 TYR 332 HB2 0.30 0.07 0.08 -0.04 3.06 3.47 1aa7B1 TYR 332 HB3 0.07 0.04 0.04 -0.04 2.98 3.09 1aa7B1 TYR 332 HD2 -0.18 0.04 -0.11 -0.04 7.15 6.86 1aa7B1 TYR 332 HE2 -0.11 0.03 -0.04 -0.04 6.85 6.69 1aa7B1 ASN 333 H 0.07 0.46 -0.50 -0.55 8.53 8.01 1aa7B1 ASN 333 HD21 0.04 -0.09 -0.08 -0.04 7.03 6.85 1aa7B1 ASN 333 HD22 0.01 -0.02 -0.16 -0.04 7.74 7.53 1aa7B1 ASN 333 HA -0.06 0.04 0.55 -0.75 4.76 4.53 1aa7B1 ASN 333 HB2 -0.00 0.09 0.06 -0.04 2.88 2.98 1aa7B1 ASN 333 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.74 1aa7B1 ARG 334 H -0.07 0.42 -0.47 -0.55 8.46 7.79 1aa7B1 ARG 334 HA -0.07 0.13 0.33 -0.75 4.34 3.97 1aa7B1 ARG 334 HB2 -0.07 0.15 0.12 -0.04 1.90 2.06 1aa7B1 ARG 334 HB3 -0.06 -0.08 0.16 -0.04 1.80 1.77 1aa7B1 ARG 334 HG2 -0.12 0.02 -0.04 -0.04 1.67 1.48 1aa7B1 ARG 334 HG3 -0.14 0.01 -0.43 -0.04 1.67 1.07 1aa7B1 ARG 334 HD2 -0.07 -0.00 -0.05 -0.04 3.22 3.05 1aa7B1 ARG 334 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 1aa7B1 MET 335 H -0.08 0.45 -0.13 -0.55 8.47 8.17 1aa7B1 MET 335 HA -0.07 0.08 0.60 -0.75 4.52 4.38 1aa7B1 MET 335 HB2 -0.12 -0.00 0.06 -0.04 2.15 2.04 1aa7B1 MET 335 HB3 -0.10 -0.07 -0.01 -0.04 2.03 1.81 1aa7B1 MET 335 HG2 -0.05 -0.01 -0.04 -0.04 2.63 2.49 1aa7B1 MET 335 HG3 -0.05 0.08 -0.16 -0.04 2.56 2.39 1aa7B1 MET 335 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.95 1aa7B1 GLY 336 H -0.18 0.33 -0.08 -0.55 8.43 7.96 1aa7B1 GLY 336 HA2 -0.19 0.16 0.53 -0.51 4.01 4.01 1aa7B1 GLY 336 HA3 -0.98 -0.02 0.17 -0.51 4.01 2.67 1aa7B1 ALA 337 H 0.30 0.24 0.09 -0.55 8.40 8.49 1aa7B1 ALA 337 HA 0.05 0.16 0.78 -0.75 4.34 4.57 1aa7B1 ALA 337 HB3 0.03 0.03 -0.08 -0.04 1.41 1.34 1aa7B1 VAL 338 H 0.05 0.29 0.15 -0.55 8.24 8.18 1aa7B1 VAL 338 HA 0.04 0.19 0.70 -0.75 4.13 4.30 1aa7B1 VAL 338 HB 0.15 0.00 -0.44 -0.04 2.12 1.79 1aa7B1 VAL 338 HG13 0.07 0.04 -0.25 -0.04 0.97 0.78 1aa7B1 VAL 338 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 1aa7B1 THR 339 H 0.01 0.21 0.13 -0.55 8.28 8.08 1aa7B1 THR 339 HA -0.01 0.20 0.59 -0.75 4.39 4.41 1aa7B1 THR 339 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1aa7B1 THR 339 HG23 0.00 0.06 0.09 -0.04 1.22 1.34 1aa7B1 THR 340 H -0.06 0.24 0.19 -0.55 8.28 8.11 1aa7B1 THR 340 HA -0.22 0.15 0.32 -0.75 4.39 3.89 1aa7B1 THR 340 HB -0.12 -0.05 0.11 -0.04 4.32 4.22 1aa7B1 THR 340 HG23 -0.57 0.03 -0.02 -0.04 1.22 0.62 1aa7B1 GLU 341 H -0.00 0.12 -0.24 -0.55 8.60 7.93 1aa7B1 GLU 341 HA 0.32 0.11 0.38 -0.75 4.29 4.35 1aa7B1 GLU 341 HB2 0.09 0.09 -0.04 -0.04 2.09 2.19 1aa7B1 GLU 341 HB3 0.20 -0.12 -0.02 -0.04 1.99 2.00 1aa7B1 GLU 341 HG2 0.11 0.01 0.06 -0.04 2.34 2.47 1aa7B1 GLU 341 HG3 0.14 0.02 0.01 -0.04 2.34 2.48 1aa7B1 VAL 342 H 0.04 0.16 -0.34 -0.55 8.24 7.55 1aa7B1 VAL 342 HA 0.03 0.04 0.34 -0.75 4.13 3.78 1aa7B1 VAL 342 HB 0.02 0.09 -0.02 -0.04 2.12 2.17 1aa7B1 VAL 342 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 1aa7B1 VAL 342 HG23 0.02 0.03 -0.22 -0.04 0.95 0.73 1aa7B1 ALA 343 H -0.00 0.60 -0.23 -0.55 8.40 8.22 1aa7B1 ALA 343 HA 0.08 0.04 0.31 -0.75 4.34 4.02 1aa7B1 ALA 343 HB3 0.05 0.06 -0.03 -0.04 1.41 1.45 1aa7B1 PHE 344 H 0.04 0.43 -0.39 -0.55 8.34 7.87 1aa7B1 PHE 344 HA 0.15 0.04 0.32 -0.75 4.62 4.37 1aa7B1 PHE 344 HB2 0.25 0.11 0.17 -0.04 3.15 3.65 1aa7B1 PHE 344 HB3 0.32 -0.07 -0.06 -0.04 3.06 3.21 1aa7B1 PHE 344 HD2 0.09 -0.08 -0.05 -0.04 7.28 7.20 1aa7B1 PHE 344 HE2 0.04 0.00 -0.06 -0.04 7.38 7.32 1aa7B1 PHE 344 HZ -0.02 0.07 -0.07 -0.04 7.32 7.26 1aa7B1 GLY 345 H 0.19 0.38 -0.23 -0.55 8.43 8.23 1aa7B1 GLY 345 HA2 -0.72 0.01 0.44 -0.51 4.01 3.22 1aa7B1 GLY 345 HA3 -0.38 0.03 0.31 -0.51 4.01 3.46 1aa7B1 LEU 346 H -0.05 0.59 -0.26 -0.55 8.37 8.11 1aa7B1 LEU 346 HA -0.11 0.04 0.37 -0.75 4.35 3.89 1aa7B1 LEU 346 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.54 1aa7B1 LEU 346 HB3 -0.05 0.16 0.11 -0.04 1.64 1.82 1aa7B1 LEU 346 HG -0.17 0.00 -0.32 -0.04 1.64 1.11 1aa7B1 LEU 346 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.76 1aa7B1 LEU 346 HD23 -0.06 -0.01 -0.20 -0.04 0.89 0.58 1aa7B1 VAL 347 H -0.02 0.60 -0.17 -0.55 8.24 8.11 1aa7B1 VAL 347 HA -0.15 0.01 0.35 -0.75 4.13 3.58 1aa7B1 VAL 347 HB 0.16 0.13 0.15 -0.04 2.12 2.52 1aa7B1 VAL 347 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.81 1aa7B1 VAL 347 HG23 -0.06 0.05 -0.03 -0.04 0.95 0.87 1aa7B1 CYS 348 H -0.05 0.52 -0.24 -0.55 8.50 8.19 1aa7B1 CYS 348 HA -0.13 0.02 0.41 -0.75 4.58 4.12 1aa7B1 CYS 348 HB2 -0.33 0.10 0.12 -0.04 2.97 2.83 1aa7B1 CYS 348 HB3 -1.23 -0.03 -0.01 -0.04 2.97 1.66 1aa7B1 ALA 349 H -0.20 0.52 -0.17 -0.55 8.40 8.01 1aa7B1 ALA 349 HA -0.13 0.04 0.52 -0.75 4.34 4.01 1aa7B1 ALA 349 HB3 -0.12 0.04 0.05 -0.04 1.41 1.34 1aa7B1 THR 350 H -0.09 0.62 -0.13 -0.55 8.28 8.13 1aa7B1 THR 350 HA -0.03 0.01 0.39 -0.75 4.39 4.00 1aa7B1 THR 350 HB -0.06 -0.10 0.00 -0.04 4.32 4.12 1aa7B1 THR 350 HG23 -0.12 0.02 -0.02 -0.04 1.22 1.06 1aa7B1 CYS 351 H -0.03 0.59 -0.18 -0.55 8.50 8.33 1aa7B1 CYS 351 HA 0.02 -0.01 0.39 -0.75 4.58 4.23 1aa7B1 CYS 351 HB2 0.09 0.00 0.04 -0.04 2.97 3.06 1aa7B1 CYS 351 HB3 0.11 0.16 -0.10 -0.04 2.97 3.10 1aa7B1 GLU 352 H 0.04 0.53 -0.28 -0.55 8.60 8.35 1aa7B1 GLU 352 HA 0.14 0.02 0.31 -0.75 4.29 4.01 1aa7B1 GLU 352 HB2 0.23 0.10 0.16 -0.04 2.09 2.54 1aa7B1 GLU 352 HB3 0.06 0.08 0.15 -0.04 1.99 2.24 1aa7B1 GLU 352 HG2 0.16 -0.03 0.04 -0.04 2.34 2.47 1aa7B1 GLU 352 HG3 0.21 -0.04 0.00 -0.04 2.34 2.48 1aa7B1 GLN 353 H 0.02 0.58 -0.19 -0.55 8.47 8.32 1aa7B1 GLN 353 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.85 1aa7B1 GLN 353 HE22 0.02 0.30 0.07 -0.04 7.69 8.04 1aa7B1 GLN 353 HA 0.02 0.03 0.34 -0.75 4.36 4.00 1aa7B1 GLN 353 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 1aa7B1 GLN 353 HB3 0.01 -0.16 0.06 -0.04 2.02 1.88 1aa7B1 GLN 353 HG2 0.00 0.11 0.07 -0.04 2.40 2.54 1aa7B1 GLN 353 HG3 0.00 0.00 -0.08 -0.04 2.39 2.28 1aa7B1 ILE 354 H 0.01 0.53 -0.18 -0.55 8.25 8.06 1aa7B1 ILE 354 HA 0.01 -0.04 0.39 -0.75 4.18 3.79 1aa7B1 ILE 354 HB 0.01 0.13 0.19 -0.04 1.89 2.18 1aa7B1 ILE 354 HG12 -0.00 -0.11 0.03 -0.04 1.49 1.36 1aa7B1 ILE 354 HG13 -0.00 0.13 0.15 -0.04 1.21 1.44 1aa7B1 ILE 354 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1aa7B1 ILE 354 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1aa7B1 ALA 355 H 0.03 0.71 -0.01 -0.55 8.40 8.58 1aa7B1 ALA 355 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1aa7B1 ALA 355 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1aa7B1 ASP 356 H 0.03 0.64 -0.26 -0.55 8.40 8.26 1aa7B1 ASP 356 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 1aa7B1 ASP 356 HB2 0.03 0.14 0.10 -0.04 2.71 2.94 1aa7B1 ASP 356 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 1aa7B1 SER 357 H 0.01 0.36 -0.47 -0.55 8.46 7.82 1aa7B1 SER 357 HA 0.01 0.05 0.73 -0.75 4.49 4.53 1aa7B1 SER 357 HB2 0.01 0.14 0.17 -0.04 3.95 4.23 1aa7B1 SER 357 HB3 0.00 -0.11 0.09 -0.04 3.93 3.87 1aa7B1 GLN 358 H 0.01 0.38 -0.28 -0.55 8.47 8.03 1aa7B1 GLN 358 HE21 0.01 0.15 0.04 -0.04 6.97 7.12 1aa7B1 GLN 358 HE22 0.01 -0.10 -0.04 -0.04 7.69 7.52 1aa7B1 GLN 358 HA 0.01 0.04 0.41 -0.75 4.36 4.06 1aa7B1 GLN 358 HB2 0.01 0.18 0.17 -0.04 2.15 2.47 1aa7B1 GLN 358 HB3 0.01 -0.09 0.09 -0.04 2.02 1.99 1aa7B1 GLN 358 HG2 0.01 -0.10 0.01 -0.04 2.40 2.27 1aa7B1 GLN 358 HG3 0.01 0.19 0.03 -0.04 2.39 2.58