============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 2 1.000 24.872 31.011 78.750 -99.200 -91.000 TYR 21 0.840 27.417 16.293 91.472 -99.200 -91.000 PHE 38 1.000 33.463 22.704 84.648 -99.200 -91.000 HIS 39 0.900 37.575 24.258 78.186 -99.200 -91.000 TYR 49 0.840 30.425 35.052 85.194 -99.200 -91.000 PHE 59 1.000 27.465 24.328 64.381 -99.200 -91.000 TYR 74 0.840 7.201 19.618 89.115 -99.200 -91.000 TYR 93 0.840 -3.993 35.059 88.304 -99.200 -91.000 HIS 109 0.900 -9.067 33.376 87.885 -99.200 -91.000 TYR 119 0.840 4.100 29.103 84.950 -99.200 -91.000 TRP 122 1.040 -1.755 25.752 82.472 -99.200 -91.000 TRP6 122 1.020 -0.533 27.571 81.703 -99.200 -91.000 PHE 134 1.000 9.728 16.247 72.099 -99.200 -91.000 PHE 150 1.000 8.592 27.747 69.018 -99.200 -91.000 PHE 163 1.000 12.793 19.317 66.184 -99.200 -91.000 PHE 166 1.000 16.537 24.290 64.084 -99.200 -91.000 TYR 177 0.840 19.978 19.202 63.830 -99.200 -91.000 PHE 193 1.000 25.531 13.291 85.394 -99.200 -91.000 PHE 194 1.000 19.915 9.521 81.314 -99.200 -91.000 HIS 197 0.900 24.204 12.266 88.783 -99.200 -91.000 PHE 206 1.000 17.694 18.795 68.225 -99.200 -91.000 HIS 208 0.900 19.895 23.858 61.001 -99.200 -91.000 HIS 210 0.900 26.030 29.250 55.135 -99.200 -91.000 HIS 212 0.900 24.485 21.771 53.214 -99.200 -91.000 TRP 217 1.040 27.605 19.511 71.729 -99.200 -91.000 TRP6 217 1.020 27.317 20.661 69.682 -99.200 -91.000 PHE 221 1.000 24.178 18.999 81.911 -99.200 -91.000 HIS 235 0.900 17.121 8.730 83.633 -99.200 -91.000 TRP 239 1.040 7.380 12.397 89.297 -99.200 -91.000 TRP6 239 1.020 5.620 13.929 89.677 -99.200 -91.000 TYR 248 0.840 17.308 13.469 78.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w2dA1 SER 197 HA -0.03 -0.01 0.16 -0.75 4.49 3.86 1w2dA1 SER 197 HB2 -0.46 -0.01 0.01 -0.04 3.95 3.44 1w2dA1 SER 197 HB3 -0.20 -0.06 0.17 -0.04 3.93 3.80 1w2dA1 PHE 198 H 0.23 0.20 0.13 -0.55 8.34 8.35 1w2dA1 PHE 198 HA 0.07 0.29 1.06 -0.75 4.62 5.29 1w2dA1 PHE 198 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 1w2dA1 PHE 198 HB3 0.01 0.01 0.01 -0.04 3.06 3.04 1w2dA1 PHE 198 HD2 0.02 0.08 -0.08 -0.04 7.28 7.26 1w2dA1 PHE 198 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 1w2dA1 PHE 198 HZ 0.00 -0.05 -0.07 -0.04 7.32 7.16 1w2dA1 LYS 199 H 0.10 0.74 0.37 -0.55 8.42 9.07 1w2dA1 LYS 199 HA 0.01 0.09 0.69 -0.75 4.32 4.35 1w2dA1 LYS 199 HB2 -0.09 0.07 -0.08 -0.04 1.87 1.73 1w2dA1 LYS 199 HB3 -0.38 -0.04 -0.10 -0.04 1.79 1.23 1w2dA1 LYS 199 HG2 -0.33 -0.08 -0.08 -0.04 1.46 0.93 1w2dA1 LYS 199 HG3 -0.19 0.27 -0.22 -0.04 1.46 1.28 1w2dA1 LYS 199 HD2 -0.04 -0.04 0.14 -0.04 1.69 1.70 1w2dA1 LYS 199 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.56 1w2dA1 LYS 199 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1w2dA1 LYS 199 HE3 -0.07 0.27 0.06 -0.04 2.99 3.21 1w2dA1 ALA 200 H -0.03 0.13 0.14 -0.55 8.40 8.09 1w2dA1 ALA 200 HA -0.00 0.04 0.54 -0.75 4.34 4.17 1w2dA1 ALA 200 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1w2dA1 ALA 201 H -0.01 0.22 0.15 -0.55 8.40 8.21 1w2dA1 ALA 201 HA -0.05 0.17 0.71 -0.75 4.34 4.42 1w2dA1 ALA 201 HB3 -0.01 0.03 -0.16 -0.04 1.41 1.23 1w2dA1 GLY 202 H -0.03 0.15 0.07 -0.55 8.43 8.08 1w2dA1 GLY 202 HA2 -0.02 0.12 0.34 -0.51 4.01 3.94 1w2dA1 GLY 202 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1w2dA1 THR 203 H -0.03 0.06 -0.58 -0.55 8.28 7.20 1w2dA1 THR 203 HA -0.03 0.15 0.78 -0.75 4.39 4.53 1w2dA1 THR 203 HB -0.05 -0.05 -0.06 -0.04 4.32 4.11 1w2dA1 THR 203 HG23 -0.07 0.07 -0.07 -0.04 1.22 1.12 1w2dA1 SER 204 H -0.03 0.13 0.13 -0.55 8.46 8.15 1w2dA1 SER 204 HA -0.01 0.04 0.46 -0.75 4.49 4.22 1w2dA1 SER 204 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 1w2dA1 SER 204 HB3 -0.02 -0.00 0.16 -0.04 3.93 4.03 1w2dA1 GLY 205 H -0.01 0.14 0.24 -0.55 8.43 8.25 1w2dA1 GLY 205 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1w2dA1 GLY 205 HA3 -0.01 0.13 0.34 -0.51 4.01 3.96 1w2dA1 LEU 206 H -0.01 0.33 -0.13 -0.55 8.37 8.01 1w2dA1 LEU 206 HA 0.03 0.17 1.00 -0.75 4.35 4.80 1w2dA1 LEU 206 HB2 -0.01 -0.09 -0.07 -0.04 1.64 1.43 1w2dA1 LEU 206 HB3 0.04 0.07 0.02 -0.04 1.64 1.73 1w2dA1 LEU 206 HG -0.06 0.09 -0.33 -0.04 1.64 1.30 1w2dA1 LEU 206 HD13 -0.14 -0.03 -0.16 -0.04 0.93 0.57 1w2dA1 LEU 206 HD23 0.01 0.02 -0.30 -0.04 0.89 0.58 1w2dA1 ILE 207 H 0.07 0.86 0.33 -0.55 8.25 8.96 1w2dA1 ILE 207 HA 0.04 0.00 0.60 -0.75 4.18 4.07 1w2dA1 ILE 207 HB 0.01 -0.03 -0.13 -0.04 1.89 1.70 1w2dA1 ILE 207 HG12 0.26 0.13 -0.01 -0.04 1.49 1.82 1w2dA1 ILE 207 HG13 0.06 -0.01 0.08 -0.04 1.21 1.30 1w2dA1 ILE 207 HG23 0.10 0.01 -0.25 -0.04 0.93 0.75 1w2dA1 ILE 207 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.64 1w2dA1 LEU 208 H 0.05 0.67 0.27 -0.55 8.37 8.82 1w2dA1 LEU 208 HA 0.10 0.37 1.09 -0.75 4.35 5.16 1w2dA1 LEU 208 HB2 -0.23 0.02 -0.01 -0.04 1.64 1.38 1w2dA1 LEU 208 HB3 -0.17 -0.03 -0.10 -0.04 1.64 1.29 1w2dA1 LEU 208 HG -0.07 -0.06 -0.32 -0.04 1.64 1.15 1w2dA1 LEU 208 HD13 -0.24 -0.01 -0.16 -0.04 0.93 0.48 1w2dA1 LEU 208 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 1w2dA1 LYS 209 H 0.15 0.58 0.25 -0.55 8.42 8.85 1w2dA1 LYS 209 HA -0.26 0.30 0.94 -0.75 4.32 4.55 1w2dA1 LYS 209 HB2 -0.10 -0.00 -0.12 -0.04 1.87 1.60 1w2dA1 LYS 209 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.66 1w2dA1 LYS 209 HG2 -0.23 0.16 -0.30 -0.04 1.46 1.04 1w2dA1 LYS 209 HG3 -0.91 0.04 -0.06 -0.04 1.46 0.49 1w2dA1 LYS 209 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 1w2dA1 LYS 209 HD3 -0.06 -0.08 -0.08 -0.04 1.68 1.43 1w2dA1 LYS 209 HE2 -0.14 0.07 -0.03 -0.04 2.99 2.85 1w2dA1 LYS 209 HE3 -0.23 0.05 -0.04 -0.04 2.99 2.73 1w2dA1 ARG 210 H -0.11 0.66 0.26 -0.55 8.46 8.71 1w2dA1 ARG 210 HA -0.42 0.04 0.40 -0.75 4.34 3.60 1w2dA1 ARG 210 HB2 -0.06 0.08 0.17 -0.04 1.90 2.05 1w2dA1 ARG 210 HB3 -0.12 -0.06 0.15 -0.04 1.80 1.74 1w2dA1 ARG 210 HG2 -0.16 0.09 -0.03 -0.04 1.67 1.52 1w2dA1 ARG 210 HG3 -0.39 0.02 0.09 -0.04 1.67 1.35 1w2dA1 ARG 210 HD2 -0.09 -0.02 0.00 -0.04 3.22 3.07 1w2dA1 ARG 210 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 1w2dA1 CYS 211 H -0.24 0.40 0.35 -0.55 8.50 8.47 1w2dA1 CYS 211 HA -0.04 -0.04 0.50 -0.75 4.58 4.25 1w2dA1 CYS 211 HB2 -0.04 -0.08 -0.24 -0.04 2.97 2.58 1w2dA1 CYS 211 HB3 -0.08 0.02 -0.04 -0.04 2.97 2.83 1w2dA1 SER 212 H -0.03 0.21 0.26 -0.55 8.46 8.36 1w2dA1 SER 212 HA -0.02 0.17 0.62 -0.75 4.49 4.50 1w2dA1 SER 212 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 1w2dA1 SER 212 HB3 -0.03 0.16 -0.05 -0.04 3.93 3.97 1w2dA1 GLU 213 H 0.01 0.22 0.16 -0.55 8.60 8.45 1w2dA1 GLU 213 HA 0.03 0.07 0.32 -0.75 4.29 3.96 1w2dA1 GLU 213 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1w2dA1 GLU 213 HB3 0.01 0.06 0.15 -0.04 1.99 2.18 1w2dA1 GLU 213 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1w2dA1 GLU 213 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.16 1w2dA1 PRO 214 HA 0.13 0.11 0.50 -0.51 4.44 4.67 1w2dA1 PRO 214 HB2 0.11 0.13 -0.00 -0.04 2.28 2.48 1w2dA1 PRO 214 HB3 0.08 0.07 0.08 -0.04 2.02 2.21 1w2dA1 PRO 214 HG2 0.05 0.24 0.17 -0.04 2.03 2.45 1w2dA1 PRO 214 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 1w2dA1 PRO 214 HD2 0.03 -0.04 0.07 -0.04 3.68 3.70 1w2dA1 PRO 214 HD3 0.02 0.10 0.21 -0.04 3.65 3.94 1w2dA1 GLU 215 H 0.06 0.07 -0.38 -0.55 8.60 7.80 1w2dA1 GLU 215 HA 0.13 0.18 0.19 -0.75 4.29 4.03 1w2dA1 GLU 215 HB2 0.06 -0.05 -0.21 -0.04 2.09 1.85 1w2dA1 GLU 215 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1w2dA1 GLU 215 HG2 -0.03 0.07 -0.16 -0.04 2.34 2.18 1w2dA1 GLU 215 HG3 0.15 -0.04 0.01 -0.04 2.34 2.42 1w2dA1 ARG 216 H 0.00 0.46 -0.12 -0.55 8.46 8.25 1w2dA1 ARG 216 HA -0.31 -0.01 0.31 -0.75 4.34 3.58 1w2dA1 ARG 216 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 1w2dA1 ARG 216 HB3 0.03 0.11 0.12 -0.04 1.80 2.02 1w2dA1 ARG 216 HG2 0.06 0.02 -0.15 -0.04 1.67 1.56 1w2dA1 ARG 216 HG3 0.09 -0.06 -0.00 -0.04 1.67 1.66 1w2dA1 ARG 216 HD2 0.08 -0.04 -0.07 -0.04 3.22 3.15 1w2dA1 ARG 216 HD3 0.08 0.04 -0.07 -0.04 3.22 3.23 1w2dA1 TYR 217 H 0.15 0.53 -0.20 -0.55 8.29 8.22 1w2dA1 TYR 217 HA 0.00 -0.00 0.42 -0.75 4.56 4.23 1w2dA1 TYR 217 HB2 0.03 -0.06 0.10 -0.04 3.06 3.10 1w2dA1 TYR 217 HB3 0.03 0.14 0.23 -0.04 2.98 3.33 1w2dA1 TYR 217 HD2 0.08 0.07 0.04 -0.04 7.15 7.30 1w2dA1 TYR 217 HE2 0.21 0.01 -0.03 -0.04 6.85 6.99 1w2dA1 CYS 218 H 0.06 0.57 -0.08 -0.55 8.50 8.51 1w2dA1 CYS 218 HA -0.44 0.01 0.44 -0.75 4.58 3.83 1w2dA1 CYS 218 HB2 -0.03 0.04 0.20 -0.04 2.97 3.14 1w2dA1 CYS 218 HB3 -0.42 -0.08 -0.06 -0.04 2.97 2.36 1w2dA1 LEU 219 H -0.36 0.69 0.01 -0.55 8.37 8.16 1w2dA1 LEU 219 HA -0.47 0.03 0.44 -0.75 4.35 3.59 1w2dA1 LEU 219 HB2 -1.07 0.03 0.10 -0.04 1.64 0.66 1w2dA1 LEU 219 HB3 -0.64 -0.01 0.01 -0.04 1.64 0.96 1w2dA1 LEU 219 HG -0.22 0.01 0.06 -0.04 1.64 1.44 1w2dA1 LEU 219 HD13 -0.25 -0.03 -0.07 -0.04 0.93 0.53 1w2dA1 LEU 219 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 1w2dA1 ALA 220 H -0.28 0.44 -0.23 -0.55 8.40 7.79 1w2dA1 ALA 220 HA 0.19 0.02 0.39 -0.75 4.34 4.18 1w2dA1 ALA 220 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1w2dA1 ARG 221 H -0.30 0.46 -0.13 -0.55 8.46 7.94 1w2dA1 ARG 221 HA -0.10 0.02 0.41 -0.75 4.34 3.91 1w2dA1 ARG 221 HB2 -0.41 0.20 0.17 -0.04 1.90 1.82 1w2dA1 ARG 221 HB3 -0.05 -0.11 -0.04 -0.04 1.80 1.56 1w2dA1 ARG 221 HG2 -0.52 0.21 0.09 -0.04 1.67 1.40 1w2dA1 ARG 221 HG3 -0.39 -0.04 -0.02 -0.04 1.67 1.18 1w2dA1 ARG 221 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1w2dA1 ARG 221 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1w2dA1 LEU 222 H -0.46 0.56 -0.19 -0.55 8.37 7.73 1w2dA1 LEU 222 HA -0.40 -0.12 0.33 -0.75 4.35 3.40 1w2dA1 LEU 222 HB2 -0.52 0.12 0.10 -0.04 1.64 1.29 1w2dA1 LEU 222 HB3 -0.42 0.00 -0.12 -0.04 1.64 1.06 1w2dA1 LEU 222 HG -1.59 -0.00 -0.07 -0.04 1.64 -0.06 1w2dA1 LEU 222 HD13 -1.31 -0.01 -0.26 -0.04 0.93 -0.69 1w2dA1 LEU 222 HD23 -0.78 -0.03 -0.12 -0.04 0.89 -0.08 1w2dA1 MET 223 H -0.12 0.51 -0.17 -0.55 8.47 8.15 1w2dA1 MET 223 HA -0.06 0.04 0.47 -0.75 4.52 4.21 1w2dA1 MET 223 HB2 -0.00 0.14 0.11 -0.04 2.15 2.36 1w2dA1 MET 223 HB3 -0.02 -0.06 0.13 -0.04 2.03 2.04 1w2dA1 MET 223 HG2 0.10 0.22 0.12 -0.04 2.63 3.03 1w2dA1 MET 223 HG3 0.05 0.05 0.13 -0.04 2.56 2.75 1w2dA1 MET 223 HE3 -0.05 0.12 -0.04 -0.04 2.10 2.09 1w2dA1 ALA 224 H -0.08 0.36 -0.57 -0.55 8.40 7.57 1w2dA1 ALA 224 HA -0.02 0.15 0.85 -0.75 4.34 4.57 1w2dA1 ALA 224 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1w2dA1 ASP 225 H -0.07 0.51 -0.11 -0.55 8.40 8.18 1w2dA1 ASP 225 HA -0.00 0.14 0.90 -0.75 4.63 4.92 1w2dA1 ASP 225 HB2 -0.05 0.21 0.00 -0.04 2.71 2.83 1w2dA1 ASP 225 HB3 -0.13 0.09 0.12 -0.04 2.70 2.74 1w2dA1 ALA 226 H 0.01 0.08 0.21 -0.55 8.40 8.16 1w2dA1 ALA 226 HA -0.01 0.13 0.49 -0.75 4.34 4.19 1w2dA1 ALA 226 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1w2dA1 LEU 227 H -0.05 -0.01 -0.30 -0.55 8.37 7.46 1w2dA1 LEU 227 HA -0.06 0.11 0.45 -0.75 4.35 4.10 1w2dA1 LEU 227 HB2 -0.16 -0.01 -0.03 -0.04 1.64 1.40 1w2dA1 LEU 227 HB3 -0.13 0.04 0.02 -0.04 1.64 1.53 1w2dA1 LEU 227 HG -0.05 -0.07 -0.09 -0.04 1.64 1.38 1w2dA1 LEU 227 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 1w2dA1 LEU 227 HD23 -0.14 0.02 -0.08 -0.04 0.89 0.65 1w2dA1 ARG 228 H -0.06 0.44 -0.54 -0.55 8.46 7.75 1w2dA1 ARG 228 HA -0.07 0.09 0.24 -0.75 4.34 3.84 1w2dA1 ARG 228 HB2 -0.04 0.16 0.10 -0.04 1.90 2.07 1w2dA1 ARG 228 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.72 1w2dA1 ARG 228 HG2 -0.00 -0.05 -0.27 -0.04 1.67 1.30 1w2dA1 ARG 228 HG3 -0.03 -0.00 0.11 -0.04 1.67 1.70 1w2dA1 ARG 228 HD2 -0.02 0.15 0.07 -0.04 3.22 3.39 1w2dA1 ARG 228 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1w2dA1 GLY 229 H -0.01 0.15 -0.23 -0.55 8.43 7.80 1w2dA1 GLY 229 HA2 0.08 0.12 0.52 -0.51 4.01 4.22 1w2dA1 GLY 229 HA3 0.02 -0.01 0.27 -0.51 4.01 3.79 1w2dA1 CYS 230 H 0.01 0.36 -0.32 -0.55 8.50 7.99 1w2dA1 CYS 230 HA -0.04 0.18 0.83 -0.75 4.58 4.79 1w2dA1 CYS 230 HB2 -0.03 0.10 0.09 -0.04 2.97 3.08 1w2dA1 CYS 230 HB3 -0.04 -0.10 0.19 -0.04 2.97 2.97 1w2dA1 VAL 231 H 0.17 0.38 -0.22 -0.55 8.24 8.01 1w2dA1 VAL 231 HA 0.29 0.20 0.80 -0.75 4.13 4.66 1w2dA1 VAL 231 HB 0.19 0.00 0.10 -0.04 2.12 2.37 1w2dA1 VAL 231 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.70 1w2dA1 VAL 231 HG23 -0.07 0.07 -0.17 -0.04 0.95 0.74 1w2dA1 PRO 232 HA -0.15 0.01 0.53 -0.51 4.44 4.33 1w2dA1 PRO 232 HB2 -0.02 0.05 0.04 -0.04 2.28 2.32 1w2dA1 PRO 232 HB3 -0.18 0.03 0.09 -0.04 2.02 1.92 1w2dA1 PRO 232 HG2 0.09 -0.05 0.07 -0.04 2.03 2.10 1w2dA1 PRO 232 HG3 0.02 -0.04 0.07 -0.04 2.03 2.04 1w2dA1 PRO 232 HD2 0.20 0.09 0.27 -0.04 3.68 4.19 1w2dA1 PRO 232 HD3 0.10 0.17 0.14 -0.04 3.65 4.02 1w2dA1 ALA 233 H -0.05 0.07 0.20 -0.55 8.40 8.08 1w2dA1 ALA 233 HA -0.08 0.12 0.51 -0.75 4.34 4.14 1w2dA1 ALA 233 HB3 -0.18 -0.00 0.09 -0.04 1.41 1.28 1w2dA1 PHE 234 H -0.05 0.24 0.20 -0.55 8.34 8.17 1w2dA1 PHE 234 HA -0.11 0.20 0.91 -0.75 4.62 4.87 1w2dA1 PHE 234 HB2 -0.07 0.04 0.00 -0.04 3.15 3.08 1w2dA1 PHE 234 HB3 -0.12 0.07 0.13 -0.04 3.06 3.10 1w2dA1 PHE 234 HD2 -0.04 0.12 -0.11 -0.04 7.28 7.21 1w2dA1 PHE 234 HE2 -0.00 0.02 -0.08 -0.04 7.38 7.27 1w2dA1 PHE 234 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 1w2dA1 HIS 235 H -0.14 0.67 0.27 -0.55 8.41 8.67 1w2dA1 HIS 235 HA -0.26 0.20 0.83 -0.75 4.63 4.66 1w2dA1 HIS 235 HB2 -0.09 0.05 -0.03 -0.04 3.26 3.14 1w2dA1 HIS 235 HB3 -0.11 -0.03 0.10 -0.04 3.20 3.12 1w2dA1 HIS 235 HD2 -0.06 0.02 -0.06 -0.04 6.97 6.83 1w2dA1 HIS 235 HE1 -0.01 -0.01 -0.15 -0.04 7.75 7.53 1w2dA1 GLY 236 H -1.33 0.04 0.01 -0.55 8.43 6.61 1w2dA1 GLY 236 HA2 -0.49 0.01 0.29 -0.51 4.01 3.31 1w2dA1 GLY 236 HA3 -0.20 0.25 0.81 -0.51 4.01 4.36 1w2dA1 VAL 237 H 0.04 0.14 0.17 -0.55 8.24 8.04 1w2dA1 VAL 237 HA 0.15 0.30 1.08 -0.75 4.13 4.91 1w2dA1 VAL 237 HB 0.09 0.00 0.07 -0.04 2.12 2.24 1w2dA1 VAL 237 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 1w2dA1 VAL 237 HG23 0.21 -0.02 -0.10 -0.04 0.95 1.00 1w2dA1 VAL 238 H 0.13 0.52 0.34 -0.55 8.24 8.68 1w2dA1 VAL 238 HA 0.05 0.20 0.86 -0.75 4.13 4.49 1w2dA1 VAL 238 HB 0.05 0.06 0.07 -0.04 2.12 2.26 1w2dA1 VAL 238 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1w2dA1 VAL 238 HG23 0.08 -0.00 -0.14 -0.04 0.95 0.86 1w2dA1 GLU 239 H 0.06 0.18 0.15 -0.55 8.60 8.44 1w2dA1 GLU 239 HA 0.10 0.27 0.70 -0.75 4.29 4.60 1w2dA1 GLU 239 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 1w2dA1 GLU 239 HB3 0.05 -0.04 -0.07 -0.04 1.99 1.89 1w2dA1 GLU 239 HG2 0.04 -0.03 -0.13 -0.04 2.34 2.18 1w2dA1 GLU 239 HG3 0.03 0.03 -0.08 -0.04 2.34 2.28 1w2dA1 ARG 240 H 0.17 0.41 0.18 -0.55 8.46 8.67 1w2dA1 ARG 240 HA 0.06 0.22 0.79 -0.75 4.34 4.65 1w2dA1 ARG 240 HB2 0.11 0.04 -0.16 -0.04 1.90 1.84 1w2dA1 ARG 240 HB3 0.12 -0.13 0.12 -0.04 1.80 1.87 1w2dA1 ARG 240 HG2 -0.09 0.01 -0.04 -0.04 1.67 1.51 1w2dA1 ARG 240 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 1w2dA1 ARG 240 HD2 -0.08 -0.03 -0.11 -0.04 3.22 2.97 1w2dA1 ARG 240 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.10 1w2dA1 ASP 241 H 0.17 0.20 0.07 -0.55 8.40 8.30 1w2dA1 ASP 241 HA 0.05 0.22 0.82 -0.75 4.63 4.96 1w2dA1 ASP 241 HB2 0.07 0.01 0.09 -0.04 2.71 2.84 1w2dA1 ASP 241 HB3 0.08 0.01 0.19 -0.04 2.70 2.94 1w2dA1 GLY 242 H 0.04 0.39 -0.27 -0.55 8.43 8.05 1w2dA1 GLY 242 HA2 0.03 0.03 0.19 -0.51 4.01 3.75 1w2dA1 GLY 242 HA3 0.02 0.09 0.48 -0.51 4.01 4.10 1w2dA1 GLU 243 H 0.07 -0.08 -0.35 -0.55 8.60 7.70 1w2dA1 GLU 243 HA -0.05 0.20 0.78 -0.75 4.29 4.47 1w2dA1 GLU 243 HB2 0.12 -0.23 -0.06 -0.04 2.09 1.88 1w2dA1 GLU 243 HB3 -0.25 0.10 -0.12 -0.04 1.99 1.69 1w2dA1 GLU 243 HG2 0.01 0.22 -0.27 -0.04 2.34 2.26 1w2dA1 GLU 243 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1w2dA1 SER 244 H -0.12 0.18 0.15 -0.55 8.46 8.11 1w2dA1 SER 244 HA 0.03 0.33 0.74 -0.75 4.49 4.83 1w2dA1 SER 244 HB2 -0.01 -0.02 -0.06 -0.04 3.95 3.82 1w2dA1 SER 244 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 1w2dA1 TYR 245 H 0.14 0.53 0.35 -0.55 8.29 8.77 1w2dA1 TYR 245 HA 0.01 0.05 0.96 -0.75 4.56 4.82 1w2dA1 TYR 245 HB2 0.03 -0.00 -0.05 -0.04 3.06 2.99 1w2dA1 TYR 245 HB3 0.03 0.05 -0.17 -0.04 2.98 2.84 1w2dA1 TYR 245 HD2 -0.01 0.01 -0.51 -0.04 7.15 6.59 1w2dA1 TYR 245 HE2 -0.01 -0.05 -0.17 -0.04 6.85 6.58 1w2dA1 LEU 246 H 0.11 0.44 0.22 -0.55 8.37 8.59 1w2dA1 LEU 246 HA 0.30 0.06 0.72 -0.75 4.35 4.68 1w2dA1 LEU 246 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 1w2dA1 LEU 246 HB3 0.19 0.05 -0.04 -0.04 1.64 1.80 1w2dA1 LEU 246 HG 0.03 0.01 0.02 -0.04 1.64 1.66 1w2dA1 LEU 246 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1w2dA1 LEU 246 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1w2dA1 GLN 247 H 0.21 0.68 0.38 -0.55 8.47 9.19 1w2dA1 GLN 247 HA 0.13 0.16 0.92 -0.75 4.36 4.81 1w2dA1 GLN 247 HB2 0.07 0.06 0.01 -0.04 2.15 2.25 1w2dA1 GLN 247 HB3 0.09 -0.13 0.06 -0.04 2.02 2.00 1w2dA1 GLN 247 HG2 0.06 0.01 -0.15 -0.04 2.40 2.29 1w2dA1 GLN 247 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.31 1w2dA1 GLN 247 HE21 -0.03 0.01 -0.09 -0.04 6.97 6.83 1w2dA1 GLN 247 HE22 -0.01 -0.07 -0.09 -0.04 7.69 7.48 1w2dA1 LEU 248 H 0.15 0.75 0.28 -0.55 8.37 9.00 1w2dA1 LEU 248 HA 0.15 0.29 0.99 -0.75 4.35 5.03 1w2dA1 LEU 248 HB2 0.15 -0.03 -0.04 -0.04 1.64 1.68 1w2dA1 LEU 248 HB3 0.09 0.12 0.01 -0.04 1.64 1.82 1w2dA1 LEU 248 HG 0.18 -0.08 -0.36 -0.04 1.64 1.34 1w2dA1 LEU 248 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.92 1w2dA1 LEU 248 HD23 0.18 0.03 -0.12 -0.04 0.89 0.93 1w2dA1 GLN 249 H 0.05 0.53 0.18 -0.55 8.47 8.68 1w2dA1 GLN 249 HA 0.07 0.14 0.73 -0.75 4.36 4.55 1w2dA1 GLN 249 HB2 0.03 0.00 0.18 -0.04 2.15 2.32 1w2dA1 GLN 249 HB3 -0.07 -0.12 0.17 -0.04 2.02 1.96 1w2dA1 GLN 249 HG2 -0.11 0.05 -0.45 -0.04 2.40 1.85 1w2dA1 GLN 249 HG3 0.00 0.05 -0.00 -0.04 2.39 2.40 1w2dA1 GLN 249 HE21 0.02 0.05 -0.06 -0.04 6.97 6.93 1w2dA1 GLN 249 HE22 -0.07 0.07 -0.11 -0.04 7.69 7.54 1w2dA1 ASP 250 H -0.01 0.62 0.28 -0.55 8.40 8.75 1w2dA1 ASP 250 HA -0.07 0.03 0.58 -0.75 4.63 4.42 1w2dA1 ASP 250 HB2 -0.01 0.08 -0.35 -0.04 2.71 2.39 1w2dA1 ASP 250 HB3 -0.02 0.05 -0.00 -0.04 2.70 2.68 1w2dA1 LEU 251 H -0.20 0.20 0.05 -0.55 8.37 7.87 1w2dA1 LEU 251 HA -0.49 0.12 0.15 -0.75 4.35 3.38 1w2dA1 LEU 251 HB2 -0.32 -0.05 -0.07 -0.04 1.64 1.16 1w2dA1 LEU 251 HB3 -0.87 0.05 -0.09 -0.04 1.64 0.69 1w2dA1 LEU 251 HG -0.35 0.05 -0.00 -0.04 1.64 1.30 1w2dA1 LEU 251 HD13 -0.29 0.00 -0.11 -0.04 0.93 0.49 1w2dA1 LEU 251 HD23 -1.45 -0.00 -0.14 -0.04 0.89 -0.74 1w2dA1 LEU 252 H -0.09 -0.05 -0.44 -0.55 8.37 7.25 1w2dA1 LEU 252 HA 0.06 0.17 0.63 -0.75 4.35 4.45 1w2dA1 LEU 252 HB2 -0.05 -0.07 -0.07 -0.04 1.64 1.41 1w2dA1 LEU 252 HB3 0.01 0.02 -0.09 -0.04 1.64 1.53 1w2dA1 LEU 252 HG -0.10 0.04 -0.11 -0.04 1.64 1.44 1w2dA1 LEU 252 HD13 -0.15 0.01 -0.26 -0.04 0.93 0.49 1w2dA1 LEU 252 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.65 1w2dA1 ASP 253 H 0.02 0.24 -0.24 -0.55 8.40 7.86 1w2dA1 ASP 253 HA 0.05 -0.00 0.48 -0.75 4.63 4.41 1w2dA1 ASP 253 HB2 0.01 -0.07 0.14 -0.04 2.71 2.74 1w2dA1 ASP 253 HB3 0.01 0.18 0.09 -0.04 2.70 2.94 1w2dA1 GLY 254 H 0.02 0.07 0.08 -0.55 8.43 8.07 1w2dA1 GLY 254 HA2 -0.05 -0.05 0.33 -0.51 4.01 3.73 1w2dA1 GLY 254 HA3 -0.08 0.17 0.48 -0.51 4.01 4.08 1w2dA1 PHE 255 H 0.28 0.50 -0.63 -0.55 8.34 7.95 1w2dA1 PHE 255 HA 0.02 0.07 0.79 -0.75 4.62 4.75 1w2dA1 PHE 255 HB2 0.03 0.18 -0.02 -0.04 3.15 3.30 1w2dA1 PHE 255 HB3 0.03 -0.08 -0.25 -0.04 3.06 2.72 1w2dA1 PHE 255 HD2 0.06 0.01 -0.27 -0.04 7.28 7.05 1w2dA1 PHE 255 HE2 0.22 0.11 -0.39 -0.04 7.38 7.27 1w2dA1 PHE 255 HZ 0.38 -0.04 -0.25 -0.04 7.32 7.37 1w2dA1 ASP 256 H 0.10 0.08 0.02 -0.55 8.40 8.06 1w2dA1 ASP 256 HA 0.10 0.16 0.83 -0.75 4.63 4.96 1w2dA1 ASP 256 HB2 0.01 0.04 0.01 -0.04 2.71 2.73 1w2dA1 ASP 256 HB3 0.01 -0.10 0.18 -0.04 2.70 2.75 1w2dA1 GLY 257 H 0.09 0.21 0.07 -0.55 8.43 8.25 1w2dA1 GLY 257 HA2 0.04 0.07 0.37 -0.51 4.01 3.98 1w2dA1 GLY 257 HA3 0.07 0.01 0.56 -0.51 4.01 4.14 1w2dA1 PRO 258 HA -0.03 0.23 0.49 -0.51 4.44 4.62 1w2dA1 PRO 258 HB2 -0.18 0.05 -0.21 -0.04 2.28 1.89 1w2dA1 PRO 258 HB3 -0.19 -0.01 -0.10 -0.04 2.02 1.68 1w2dA1 PRO 258 HG2 -0.03 0.00 -0.04 -0.04 2.03 1.92 1w2dA1 PRO 258 HG3 0.01 0.09 -0.03 -0.04 2.03 2.07 1w2dA1 PRO 258 HD2 0.04 0.05 0.12 -0.04 3.68 3.85 1w2dA1 PRO 258 HD3 0.11 0.13 -0.19 -0.04 3.65 3.66 1w2dA1 CYS 259 H -0.26 0.74 0.42 -0.55 8.50 8.85 1w2dA1 CYS 259 HA -0.04 0.10 0.75 -0.75 4.58 4.63 1w2dA1 CYS 259 HB2 -1.17 -0.06 0.15 -0.04 2.97 1.86 1w2dA1 CYS 259 HB3 -0.38 0.06 0.06 -0.04 2.97 2.67 1w2dA1 VAL 260 H 0.15 0.66 0.31 -0.55 8.24 8.81 1w2dA1 VAL 260 HA 0.16 0.44 1.04 -0.75 4.13 5.01 1w2dA1 VAL 260 HB -0.00 -0.11 0.03 -0.04 2.12 2.00 1w2dA1 VAL 260 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1w2dA1 VAL 260 HG23 -0.05 0.02 -0.36 -0.04 0.95 0.52 1w2dA1 LEU 261 H 0.05 0.73 0.35 -0.55 8.37 8.96 1w2dA1 LEU 261 HA -0.36 0.28 0.92 -0.75 4.35 4.44 1w2dA1 LEU 261 HB2 -1.87 0.02 0.02 -0.04 1.64 -0.22 1w2dA1 LEU 261 HB3 -0.72 -0.06 0.13 -0.04 1.64 0.94 1w2dA1 LEU 261 HG -0.69 0.12 0.08 -0.04 1.64 1.10 1w2dA1 LEU 261 HD13 -1.37 -0.01 -0.10 -0.04 0.93 -0.59 1w2dA1 LEU 261 HD23 -0.54 -0.03 -0.37 -0.04 0.89 -0.10 1w2dA1 ASP 262 H -0.19 0.56 0.29 -0.55 8.40 8.51 1w2dA1 ASP 262 HA 0.01 0.20 0.88 -0.75 4.63 4.96 1w2dA1 ASP 262 HB2 -0.03 0.02 -0.05 -0.04 2.71 2.60 1w2dA1 ASP 262 HB3 -0.06 -0.07 0.15 -0.04 2.70 2.68 1w2dA1 CYS 263 H 0.06 0.71 0.28 -0.55 8.50 9.00 1w2dA1 CYS 263 HA -0.00 0.21 1.03 -0.75 4.58 5.05 1w2dA1 CYS 263 HB2 0.09 -0.02 -0.08 -0.04 2.97 2.92 1w2dA1 CYS 263 HB3 0.17 -0.01 0.24 -0.04 2.97 3.33 1w2dA1 LYS 264 H 0.01 0.33 0.19 -0.55 8.42 8.39 1w2dA1 LYS 264 HA -0.00 0.14 0.67 -0.75 4.32 4.38 1w2dA1 LYS 264 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.79 1w2dA1 LYS 264 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1w2dA1 LYS 264 HG2 -0.01 0.05 -0.30 -0.04 1.46 1.15 1w2dA1 LYS 264 HG3 -0.00 0.15 -0.10 -0.04 1.46 1.47 1w2dA1 LYS 264 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 1w2dA1 LYS 264 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.53 1w2dA1 LYS 264 HE2 0.01 0.12 -0.10 -0.04 2.99 2.98 1w2dA1 LYS 264 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.84 1w2dA1 MET 265 H -0.03 0.62 0.37 -0.55 8.47 8.89 1w2dA1 MET 265 HA -0.07 0.09 0.79 -0.75 4.52 4.57 1w2dA1 MET 265 HB2 -0.26 -0.02 0.01 -0.04 2.15 1.84 1w2dA1 MET 265 HB3 -0.93 0.01 0.03 -0.04 2.03 1.10 1w2dA1 MET 265 HG2 -0.09 -0.03 -0.03 -0.04 2.63 2.44 1w2dA1 MET 265 HG3 -0.32 -0.02 -0.10 -0.04 2.56 2.07 1w2dA1 MET 265 HE3 -0.32 0.02 -0.11 -0.04 2.10 1.65 1w2dA1 GLY 266 H -0.06 0.60 0.21 -0.55 8.43 8.64 1w2dA1 GLY 266 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1w2dA1 GLY 266 HA3 -0.01 0.16 0.84 -0.51 4.01 4.50 1w2dA1 VAL 267 H 0.01 0.44 0.24 -0.55 8.24 8.38 1w2dA1 VAL 267 HA -0.02 0.35 0.70 -0.75 4.13 4.40 1w2dA1 VAL 267 HB 0.04 0.03 0.08 -0.04 2.12 2.23 1w2dA1 VAL 267 HG13 0.05 0.03 0.03 -0.04 0.97 1.04 1w2dA1 VAL 267 HG23 0.05 -0.03 -0.36 -0.04 0.95 0.57 1w2dA1 ARG 268 H -0.12 0.24 -0.02 -0.55 8.46 8.01 1w2dA1 ARG 268 HA -0.30 0.12 0.75 -0.75 4.34 4.15 1w2dA1 ARG 268 HB2 -0.54 0.02 -0.13 -0.04 1.90 1.20 1w2dA1 ARG 268 HB3 -0.49 0.04 0.06 -0.04 1.80 1.36 1w2dA1 ARG 268 HG2 -1.12 0.08 -0.13 -0.04 1.67 0.46 1w2dA1 ARG 268 HG3 -1.36 -0.07 0.03 -0.04 1.67 0.24 1w2dA1 ARG 268 HD2 -2.97 -0.06 -0.07 -0.04 3.22 0.08 1w2dA1 ARG 268 HD3 -2.34 0.04 -0.07 -0.04 3.22 0.81 1w2dA1 THR 269 H -0.33 0.08 0.06 -0.55 8.28 7.54 1w2dA1 THR 269 HA -0.10 0.15 0.63 -0.75 4.39 4.32 1w2dA1 THR 269 HB 0.00 0.01 0.04 -0.04 4.32 4.33 1w2dA1 THR 269 HG23 -0.05 0.04 -0.41 -0.04 1.22 0.76 1w2dA1 TYR 270 H -0.79 0.12 0.01 -0.55 8.29 7.09 1w2dA1 TYR 270 HA -0.04 0.18 0.75 -0.75 4.56 4.70 1w2dA1 TYR 270 HB2 -0.03 0.00 -0.01 -0.04 3.06 2.98 1w2dA1 TYR 270 HB3 -0.02 0.05 -0.16 -0.04 2.98 2.81 1w2dA1 TYR 270 HD2 -0.08 0.13 -0.32 -0.04 7.15 6.84 1w2dA1 TYR 270 HE2 -0.14 0.03 -0.10 -0.04 6.85 6.60 1w2dA1 LEU 271 H 0.07 0.15 0.11 -0.55 8.37 8.15 1w2dA1 LEU 271 HA -0.08 0.19 0.56 -0.75 4.35 4.26 1w2dA1 LEU 271 HB2 0.06 -0.12 0.11 -0.04 1.64 1.65 1w2dA1 LEU 271 HB3 0.03 -0.02 0.11 -0.04 1.64 1.72 1w2dA1 LEU 271 HG 0.03 -0.01 0.08 -0.04 1.64 1.70 1w2dA1 LEU 271 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 1w2dA1 LEU 271 HD23 0.01 0.06 0.00 -0.04 0.89 0.92 1w2dA1 GLU 272 H 0.01 0.27 0.16 -0.55 8.60 8.49 1w2dA1 GLU 272 HA 0.22 0.10 0.50 -0.75 4.29 4.36 1w2dA1 GLU 272 HB2 0.11 0.07 0.05 -0.04 2.09 2.29 1w2dA1 GLU 272 HB3 0.20 0.01 0.07 -0.04 1.99 2.22 1w2dA1 GLU 272 HG2 0.41 0.02 0.05 -0.04 2.34 2.78 1w2dA1 GLU 272 HG3 0.10 0.08 0.09 -0.04 2.34 2.57 1w2dA1 GLU 273 H 0.07 0.14 -0.26 -0.55 8.60 8.00 1w2dA1 GLU 273 HA 0.06 0.11 0.52 -0.75 4.29 4.23 1w2dA1 GLU 273 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 1w2dA1 GLU 273 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 1w2dA1 GLU 273 HG2 0.05 -0.06 -0.19 -0.04 2.34 2.10 1w2dA1 GLU 273 HG3 0.03 0.02 -0.17 -0.04 2.34 2.18 1w2dA1 GLU 274 H 0.10 0.31 -0.32 -0.55 8.60 8.14 1w2dA1 GLU 274 HA 0.04 0.11 0.59 -0.75 4.29 4.29 1w2dA1 GLU 274 HB2 0.13 0.22 0.05 -0.04 2.09 2.45 1w2dA1 GLU 274 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 1w2dA1 GLU 274 HG2 0.08 -0.08 0.04 -0.04 2.34 2.34 1w2dA1 GLU 274 HG3 0.10 -0.01 0.06 -0.04 2.34 2.44 1w2dA1 LEU 275 H 0.13 0.26 -0.36 -0.55 8.37 7.84 1w2dA1 LEU 275 HA 0.04 0.04 0.57 -0.75 4.35 4.25 1w2dA1 LEU 275 HB2 0.19 0.24 0.20 -0.04 1.64 2.23 1w2dA1 LEU 275 HB3 0.13 0.04 -0.10 -0.04 1.64 1.66 1w2dA1 LEU 275 HG 0.16 0.02 0.00 -0.04 1.64 1.78 1w2dA1 LEU 275 HD13 0.05 0.00 -0.07 -0.04 0.93 0.87 1w2dA1 LEU 275 HD23 0.52 -0.00 0.01 -0.04 0.89 1.37 1w2dA1 THR 276 H 0.08 0.30 -0.03 -0.55 8.28 8.08 1w2dA1 THR 276 HA 0.04 0.08 0.54 -0.75 4.39 4.30 1w2dA1 THR 276 HB 0.04 0.15 0.15 -0.04 4.32 4.63 1w2dA1 THR 276 HG23 0.03 0.01 -0.08 -0.04 1.22 1.13 1w2dA1 LYS 277 H 0.04 0.48 -0.18 -0.55 8.42 8.21 1w2dA1 LYS 277 HA 0.02 0.07 0.45 -0.75 4.32 4.11 1w2dA1 LYS 277 HB2 0.03 0.12 0.24 -0.04 1.87 2.21 1w2dA1 LYS 277 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1w2dA1 LYS 277 HG2 0.01 0.07 0.03 -0.04 1.46 1.54 1w2dA1 LYS 277 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 1w2dA1 LYS 277 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1w2dA1 LYS 277 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1w2dA1 LYS 277 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1w2dA1 LYS 277 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1w2dA1 ALA 278 H 0.02 0.35 -0.34 -0.55 8.40 7.88 1w2dA1 ALA 278 HA 0.00 -0.00 0.23 -0.75 4.34 3.82 1w2dA1 ALA 278 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 1w2dA1 ARG 279 H 0.02 0.20 -0.67 -0.55 8.46 7.46 1w2dA1 ARG 279 HA 0.01 0.12 0.71 -0.75 4.34 4.43 1w2dA1 ARG 279 HB2 0.03 0.06 0.16 -0.04 1.90 2.11 1w2dA1 ARG 279 HB3 0.02 -0.01 0.00 -0.04 1.80 1.77 1w2dA1 ARG 279 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.63 1w2dA1 ARG 279 HG3 0.03 0.03 -0.07 -0.04 1.67 1.62 1w2dA1 ARG 279 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1w2dA1 ARG 279 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.12 1w2dA1 GLU 280 H 0.01 0.41 0.04 -0.55 8.60 8.52 1w2dA1 GLU 280 HA 0.01 0.09 0.64 -0.75 4.29 4.27 1w2dA1 GLU 280 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1w2dA1 GLU 280 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1w2dA1 GLU 280 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1w2dA1 GLU 280 HG3 0.02 0.04 0.08 -0.04 2.34 2.43 1w2dA1 ARG 281 H 0.01 0.36 -0.27 -0.55 8.46 8.00 1w2dA1 ARG 281 HA 0.00 0.13 0.69 -0.75 4.34 4.41 1w2dA1 ARG 281 HB2 0.00 -0.07 0.13 -0.04 1.90 1.93 1w2dA1 ARG 281 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 1w2dA1 ARG 281 HG2 0.00 0.29 -0.56 -0.04 1.67 1.36 1w2dA1 ARG 281 HG3 0.01 -0.09 -0.25 -0.04 1.67 1.29 1w2dA1 ARG 281 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1w2dA1 ARG 281 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1w2dA1 PRO 282 HA -0.00 -0.05 0.40 -0.51 4.44 4.28 1w2dA1 PRO 282 HB2 -0.01 -0.07 -0.11 -0.04 2.28 2.05 1w2dA1 PRO 282 HB3 -0.00 0.15 0.12 -0.04 2.02 2.24 1w2dA1 PRO 282 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.02 1w2dA1 PRO 282 HG3 -0.01 0.07 0.02 -0.04 2.03 2.08 1w2dA1 PRO 282 HD2 -0.00 0.11 0.07 -0.04 3.68 3.81 1w2dA1 PRO 282 HD3 -0.00 0.20 -0.21 -0.04 3.65 3.61 1w2dA1 LYS 283 H -0.01 0.09 0.14 -0.55 8.42 8.10 1w2dA1 LYS 283 HA -0.01 0.17 0.80 -0.75 4.32 4.53 1w2dA1 LYS 283 HB2 -0.00 -0.08 0.19 -0.04 1.87 1.93 1w2dA1 LYS 283 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 1w2dA1 LYS 283 HG2 -0.01 0.10 -0.06 -0.04 1.46 1.46 1w2dA1 LYS 283 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 1w2dA1 LYS 283 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1w2dA1 LYS 283 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1w2dA1 LYS 283 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1w2dA1 LYS 283 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1w2dA1 LEU 284 H -0.02 0.21 0.01 -0.55 8.37 8.02 1w2dA1 LEU 284 HA -0.02 0.10 0.28 -0.75 4.35 3.96 1w2dA1 LEU 284 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 1w2dA1 LEU 284 HB3 -0.05 -0.04 -0.20 -0.04 1.64 1.31 1w2dA1 LEU 284 HG -0.03 0.05 -0.12 -0.04 1.64 1.50 1w2dA1 LEU 284 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 1w2dA1 LEU 284 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 1w2dA1 ARG 285 H -0.03 0.32 0.30 -0.55 8.46 8.49 1w2dA1 ARG 285 HA -0.03 0.16 0.85 -0.75 4.34 4.56 1w2dA1 ARG 285 HB2 -0.06 0.03 0.22 -0.04 1.90 2.04 1w2dA1 ARG 285 HB3 -0.07 -0.13 0.09 -0.04 1.80 1.65 1w2dA1 ARG 285 HG2 -0.02 0.27 -0.10 -0.04 1.67 1.77 1w2dA1 ARG 285 HG3 -0.03 -0.07 0.00 -0.04 1.67 1.53 1w2dA1 ARG 285 HD2 -0.03 0.07 -0.08 -0.04 3.22 3.15 1w2dA1 ARG 285 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1w2dA1 LYS 286 H -0.02 0.21 0.21 -0.55 8.42 8.27 1w2dA1 LYS 286 HA 0.01 0.37 0.63 -0.75 4.32 4.57 1w2dA1 LYS 286 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.96 1w2dA1 LYS 286 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1w2dA1 LYS 286 HG2 0.00 0.11 0.21 -0.04 1.46 1.74 1w2dA1 LYS 286 HG3 -0.06 0.11 0.09 -0.04 1.46 1.56 1w2dA1 LYS 286 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 1w2dA1 LYS 286 HD3 -0.00 -0.09 0.03 -0.04 1.68 1.58 1w2dA1 LYS 286 HE2 0.02 -0.07 0.03 -0.04 2.99 2.93 1w2dA1 LYS 286 HE3 -0.03 0.11 0.08 -0.04 2.99 3.11 1w2dA1 ASP 287 H -0.02 0.08 0.06 -0.55 8.40 7.97 1w2dA1 ASP 287 HA -0.02 0.12 0.60 -0.75 4.63 4.57 1w2dA1 ASP 287 HB2 -0.07 0.06 -0.04 -0.04 2.71 2.61 1w2dA1 ASP 287 HB3 -0.03 0.06 0.11 -0.04 2.70 2.80 1w2dA1 MET 288 H -0.13 0.08 -0.29 -0.55 8.47 7.58 1w2dA1 MET 288 HA -0.65 0.07 0.24 -0.75 4.52 3.43 1w2dA1 MET 288 HB2 -0.19 0.04 0.07 -0.04 2.15 2.03 1w2dA1 MET 288 HB3 -0.40 0.02 0.00 -0.04 2.03 1.61 1w2dA1 MET 288 HG2 -1.24 0.03 -0.01 -0.04 2.63 1.38 1w2dA1 MET 288 HG3 -0.34 -0.04 -0.01 -0.04 2.56 2.13 1w2dA1 MET 288 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 1w2dA1 TYR 289 H 0.03 0.17 -0.57 -0.55 8.29 7.37 1w2dA1 TYR 289 HA -0.13 0.02 0.54 -0.75 4.56 4.24 1w2dA1 TYR 289 HB2 -0.09 -0.18 -0.17 -0.04 3.06 2.59 1w2dA1 TYR 289 HB3 -0.07 0.35 0.02 -0.04 2.98 3.24 1w2dA1 TYR 289 HD2 -0.09 0.02 -0.18 -0.04 7.15 6.85 1w2dA1 TYR 289 HE2 -0.15 -0.03 -0.13 -0.04 6.85 6.50 1w2dA1 LYS 290 H -0.02 0.37 -0.00 -0.55 8.42 8.22 1w2dA1 LYS 290 HA -0.32 0.06 0.19 -0.75 4.32 3.51 1w2dA1 LYS 290 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 1w2dA1 LYS 290 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 1w2dA1 LYS 290 HG2 0.10 0.01 0.02 -0.04 1.46 1.56 1w2dA1 LYS 290 HG3 0.08 0.05 0.04 -0.04 1.46 1.58 1w2dA1 LYS 290 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1w2dA1 LYS 290 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1w2dA1 LYS 290 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1w2dA1 LYS 290 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.96 1w2dA1 LYS 291 H -0.08 0.29 -0.22 -0.55 8.42 7.86 1w2dA1 LYS 291 HA 0.02 0.05 0.49 -0.75 4.32 4.13 1w2dA1 LYS 291 HB2 0.16 0.08 0.02 -0.04 1.87 2.09 1w2dA1 LYS 291 HB3 0.20 -0.02 0.01 -0.04 1.79 1.95 1w2dA1 LYS 291 HG2 0.07 -0.02 0.00 -0.04 1.46 1.47 1w2dA1 LYS 291 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 1w2dA1 LYS 291 HD2 -0.13 0.27 -0.10 -0.04 1.69 1.69 1w2dA1 LYS 291 HD3 0.09 -0.00 -0.02 -0.04 1.68 1.70 1w2dA1 LYS 291 HE2 0.07 0.00 -0.04 -0.04 2.99 2.99 1w2dA1 LYS 291 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1w2dA1 MET 292 H -0.25 0.29 -0.23 -0.55 8.47 7.73 1w2dA1 MET 292 HA -0.57 -0.02 0.33 -0.75 4.52 3.50 1w2dA1 MET 292 HB2 -0.54 0.20 0.13 -0.04 2.15 1.90 1w2dA1 MET 292 HB3 -0.70 0.00 -0.01 -0.04 2.03 1.28 1w2dA1 MET 292 HG2 -1.99 -0.04 0.02 -0.04 2.63 0.58 1w2dA1 MET 292 HG3 -0.40 0.21 0.13 -0.04 2.56 2.45 1w2dA1 MET 292 HE3 -0.76 -0.00 -0.15 -0.04 2.10 1.15 1w2dA1 LEU 293 H -0.37 0.25 -0.29 -0.55 8.37 7.41 1w2dA1 LEU 293 HA -0.10 0.09 0.39 -0.75 4.35 3.98 1w2dA1 LEU 293 HB2 -0.33 -0.01 0.07 -0.04 1.64 1.33 1w2dA1 LEU 293 HB3 -0.12 0.05 -0.05 -0.04 1.64 1.49 1w2dA1 LEU 293 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 1w2dA1 LEU 293 HD13 0.14 -0.00 0.08 -0.04 0.93 1.11 1w2dA1 LEU 293 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1w2dA1 ALA 294 H -0.07 0.26 -0.30 -0.55 8.40 7.75 1w2dA1 ALA 294 HA 0.00 0.01 0.50 -0.75 4.34 4.10 1w2dA1 ALA 294 HB3 0.02 -0.01 0.12 -0.04 1.41 1.51 1w2dA1 VAL 295 H 0.13 0.59 0.05 -0.55 8.24 8.46 1w2dA1 VAL 295 HA 0.11 -0.00 0.38 -0.75 4.13 3.86 1w2dA1 VAL 295 HB 0.66 0.01 0.04 -0.04 2.12 2.79 1w2dA1 VAL 295 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.92 1w2dA1 VAL 295 HG23 0.24 -0.01 -0.03 -0.04 0.95 1.11 1w2dA1 ASP 296 H 0.11 0.64 -0.21 -0.55 8.40 8.39 1w2dA1 ASP 296 HA 0.09 0.15 0.75 -0.75 4.63 4.86 1w2dA1 ASP 296 HB2 0.27 0.02 -0.25 -0.04 2.71 2.71 1w2dA1 ASP 296 HB3 0.21 -0.06 0.10 -0.04 2.70 2.92 1w2dA1 PRO 297 HA 0.01 0.05 0.52 -0.51 4.44 4.50 1w2dA1 PRO 297 HB2 0.02 -0.05 0.01 -0.04 2.28 2.23 1w2dA1 PRO 297 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1w2dA1 PRO 297 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 1w2dA1 PRO 297 HG3 0.01 0.20 0.10 -0.04 2.03 2.31 1w2dA1 PRO 297 HD2 0.04 -0.02 0.17 -0.04 3.68 3.83 1w2dA1 PRO 297 HD3 0.04 0.29 0.02 -0.04 3.65 3.96 1w2dA1 GLU 298 H 0.04 0.10 -0.18 -0.55 8.60 8.01 1w2dA1 GLU 298 HA 0.08 0.16 0.67 -0.75 4.29 4.45 1w2dA1 GLU 298 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 1w2dA1 GLU 298 HB3 0.04 -0.00 0.13 -0.04 1.99 2.12 1w2dA1 GLU 298 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1w2dA1 GLU 298 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1w2dA1 ALA 299 H -0.03 0.46 -0.56 -0.55 8.40 7.73 1w2dA1 ALA 299 HA -0.00 0.03 0.31 -0.75 4.34 3.92 1w2dA1 ALA 299 HB3 -0.19 -0.01 0.03 -0.04 1.41 1.20 1w2dA1 PRO 300 HA -0.20 -0.07 0.46 -0.51 4.44 4.11 1w2dA1 PRO 300 HB2 -1.03 0.06 -0.07 -0.04 2.28 1.21 1w2dA1 PRO 300 HB3 -0.23 -0.09 0.00 -0.04 2.02 1.66 1w2dA1 PRO 300 HG2 -0.41 0.06 -0.05 -0.04 2.03 1.58 1w2dA1 PRO 300 HG3 -0.40 -0.02 -0.03 -0.04 2.03 1.55 1w2dA1 PRO 300 HD2 -0.13 0.27 -0.04 -0.04 3.68 3.74 1w2dA1 PRO 300 HD3 -0.29 0.21 0.01 -0.04 3.65 3.53 1w2dA1 THR 301 H -0.11 -0.01 0.17 -0.55 8.28 7.78 1w2dA1 THR 301 HA -0.01 0.28 0.64 -0.75 4.39 4.54 1w2dA1 THR 301 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 1w2dA1 THR 301 HG23 -0.02 0.05 0.08 -0.04 1.22 1.30 1w2dA1 GLU 302 H 0.04 0.21 0.15 -0.55 8.60 8.45 1w2dA1 GLU 302 HA 0.17 0.14 0.44 -0.75 4.29 4.30 1w2dA1 GLU 302 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1w2dA1 GLU 302 HB3 0.05 0.04 0.07 -0.04 1.99 2.11 1w2dA1 GLU 302 HG2 0.06 0.07 0.07 -0.04 2.34 2.49 1w2dA1 GLU 302 HG3 0.04 -0.02 0.15 -0.04 2.34 2.47 1w2dA1 GLU 303 H 0.01 0.05 -0.25 -0.55 8.60 7.87 1w2dA1 GLU 303 HA 0.00 0.12 0.34 -0.75 4.29 4.00 1w2dA1 GLU 303 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.04 1w2dA1 GLU 303 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 1w2dA1 GLU 303 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 1w2dA1 GLU 303 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 1w2dA1 GLU 304 H -0.05 0.03 -0.18 -0.55 8.60 7.85 1w2dA1 GLU 304 HA -0.09 0.18 0.49 -0.75 4.29 4.12 1w2dA1 GLU 304 HB2 -0.11 -0.08 0.18 -0.04 2.09 2.03 1w2dA1 GLU 304 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.94 1w2dA1 GLU 304 HG2 -0.04 0.15 0.13 -0.04 2.34 2.53 1w2dA1 GLU 304 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 1w2dA1 HIS 305 H -0.06 0.45 -0.21 -0.55 8.41 8.05 1w2dA1 HIS 305 HA -0.10 0.03 0.46 -0.75 4.63 4.27 1w2dA1 HIS 305 HB2 0.01 0.19 0.12 -0.04 3.26 3.54 1w2dA1 HIS 305 HB3 0.02 -0.00 -0.08 -0.04 3.20 3.10 1w2dA1 HIS 305 HD2 0.03 -0.07 -0.29 -0.04 6.97 6.60 1w2dA1 HIS 305 HE1 0.00 0.03 0.01 -0.04 7.75 7.74 1w2dA1 ALA 306 H 0.05 0.42 -0.03 -0.55 8.40 8.30 1w2dA1 ALA 306 HA -0.02 0.04 0.51 -0.75 4.34 4.11 1w2dA1 ALA 306 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1w2dA1 GLN 307 H -0.10 0.51 -0.24 -0.55 8.47 8.09 1w2dA1 GLN 307 HA -0.10 0.02 0.51 -0.75 4.36 4.04 1w2dA1 GLN 307 HB2 -0.14 0.13 0.22 -0.04 2.15 2.32 1w2dA1 GLN 307 HB3 -0.11 -0.13 -0.02 -0.04 2.02 1.72 1w2dA1 GLN 307 HG2 -0.06 -0.04 -0.01 -0.04 2.40 2.25 1w2dA1 GLN 307 HG3 -0.06 0.09 0.02 -0.04 2.39 2.41 1w2dA1 GLN 307 HE21 -0.03 -0.05 -0.07 -0.04 6.97 6.78 1w2dA1 GLN 307 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 1w2dA1 ARG 308 H -0.36 0.17 -0.46 -0.55 8.46 7.26 1w2dA1 ARG 308 HA -1.67 -0.04 0.35 -0.75 4.34 2.22 1w2dA1 ARG 308 HB2 -0.21 0.09 0.24 -0.04 1.90 1.97 1w2dA1 ARG 308 HB3 -0.27 -0.12 0.22 -0.04 1.80 1.58 1w2dA1 ARG 308 HG2 -0.17 0.20 -0.19 -0.04 1.67 1.47 1w2dA1 ARG 308 HG3 -0.09 -0.09 -0.03 -0.04 1.67 1.41 1w2dA1 ARG 308 HD2 0.07 -0.11 0.04 -0.04 3.22 3.18 1w2dA1 ARG 308 HD3 -0.09 0.07 0.12 -0.04 3.22 3.28 1w2dA1 ALA 309 H -0.44 0.52 -0.04 -0.55 8.40 7.90 1w2dA1 ALA 309 HA -0.04 0.12 0.50 -0.75 4.34 4.16 1w2dA1 ALA 309 HB3 -0.09 -0.01 -0.38 -0.04 1.41 0.89 1w2dA1 VAL 310 H -0.02 0.19 0.25 -0.55 8.24 8.11 1w2dA1 VAL 310 HA -0.01 0.09 0.69 -0.75 4.13 4.15 1w2dA1 VAL 310 HB 0.04 -0.01 -0.16 -0.04 2.12 1.94 1w2dA1 VAL 310 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 1w2dA1 VAL 310 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1w2dA1 THR 311 H -0.00 0.11 0.13 -0.55 8.28 7.97 1w2dA1 THR 311 HA -0.00 0.25 0.68 -0.75 4.39 4.56 1w2dA1 THR 311 HB -0.01 -0.03 0.19 -0.04 4.32 4.44 1w2dA1 THR 311 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1w2dA1 LYS 312 H -0.00 0.21 0.19 -0.55 8.42 8.26 1w2dA1 LYS 312 HA 0.07 0.11 0.48 -0.75 4.32 4.22 1w2dA1 LYS 312 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1w2dA1 LYS 312 HB3 0.00 0.04 0.19 -0.04 1.79 1.98 1w2dA1 LYS 312 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.23 1w2dA1 LYS 312 HG3 0.07 -0.04 -0.15 -0.04 1.46 1.29 1w2dA1 LYS 312 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1w2dA1 LYS 312 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1w2dA1 LYS 312 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 1w2dA1 LYS 312 HE3 0.10 -0.00 -0.04 -0.04 2.99 3.01 1w2dA1 PRO 313 HA -0.59 0.06 0.40 -0.51 4.44 3.80 1w2dA1 PRO 313 HB2 -0.19 0.08 -0.08 -0.04 2.28 2.05 1w2dA1 PRO 313 HB3 -0.56 0.04 -0.02 -0.04 2.02 1.43 1w2dA1 PRO 313 HG2 -0.06 0.08 0.03 -0.04 2.03 2.04 1w2dA1 PRO 313 HG3 -0.09 0.07 -0.35 -0.04 2.03 1.62 1w2dA1 PRO 313 HD2 -0.04 -0.03 0.20 -0.04 3.68 3.77 1w2dA1 PRO 313 HD3 -0.06 0.15 0.09 -0.04 3.65 3.78 1w2dA1 ARG 314 H -0.03 0.07 -0.49 -0.55 8.46 7.46 1w2dA1 ARG 314 HA 0.01 0.08 0.30 -0.75 4.34 3.98 1w2dA1 ARG 314 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 1w2dA1 ARG 314 HB3 0.02 -0.03 0.02 -0.04 1.80 1.77 1w2dA1 ARG 314 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.51 1w2dA1 ARG 314 HG3 0.04 0.07 -0.56 -0.04 1.67 1.17 1w2dA1 ARG 314 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 1w2dA1 ARG 314 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 1w2dA1 TYR 315 H 0.15 0.40 -0.20 -0.55 8.29 8.09 1w2dA1 TYR 315 HA 0.09 0.06 0.39 -0.75 4.56 4.35 1w2dA1 TYR 315 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 1w2dA1 TYR 315 HB3 0.04 0.08 0.18 -0.04 2.98 3.23 1w2dA1 TYR 315 HD2 0.04 0.03 -0.03 -0.04 7.15 7.15 1w2dA1 TYR 315 HE2 0.16 0.01 -0.03 -0.04 6.85 6.95 1w2dA1 MET 316 H 0.07 0.52 -0.16 -0.55 8.47 8.35 1w2dA1 MET 316 HA -0.10 0.05 0.37 -0.75 4.52 4.09 1w2dA1 MET 316 HB2 -0.10 0.03 0.05 -0.04 2.15 2.09 1w2dA1 MET 316 HB3 0.18 -0.07 -0.11 -0.04 2.03 1.99 1w2dA1 MET 316 HG2 0.14 0.20 -0.04 -0.04 2.63 2.89 1w2dA1 MET 316 HG3 0.12 -0.08 -0.16 -0.04 2.56 2.40 1w2dA1 MET 316 HE3 0.12 -0.01 -0.11 -0.04 2.10 2.06 1w2dA1 GLN 317 H -0.03 0.67 -0.06 -0.55 8.47 8.51 1w2dA1 GLN 317 HA 0.09 0.02 0.60 -0.75 4.36 4.32 1w2dA1 GLN 317 HB2 0.07 0.06 0.11 -0.04 2.15 2.35 1w2dA1 GLN 317 HB3 0.11 0.00 -0.03 -0.04 2.02 2.06 1w2dA1 GLN 317 HG2 0.22 -0.02 0.03 -0.04 2.40 2.58 1w2dA1 GLN 317 HG3 -0.06 0.01 0.06 -0.04 2.39 2.36 1w2dA1 GLN 317 HE21 0.20 -0.02 -0.07 -0.04 6.97 7.03 1w2dA1 GLN 317 HE22 0.35 -0.03 -0.05 -0.04 7.69 7.92 1w2dA1 TRP 318 H 0.21 0.49 -0.17 -0.55 7.97 7.96 1w2dA1 TRP 318 HA -0.05 0.06 0.65 -0.75 4.62 4.53 1w2dA1 TRP 318 HB2 -0.05 -0.01 0.10 -0.04 3.23 3.23 1w2dA1 TRP 318 HB3 -0.14 0.16 0.16 -0.04 3.23 3.36 1w2dA1 TRP 318 HD1 -0.03 0.00 -0.00 -0.04 7.22 7.15 1w2dA1 TRP 318 HE1 -0.03 0.03 -0.05 -0.04 10.20 10.11 1w2dA1 TRP 318 HE3 -0.42 0.18 -0.00 -0.04 7.59 7.31 1w2dA1 TRP 318 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 1w2dA1 TRP 318 HZ3 -0.02 -0.04 -0.07 -0.04 7.13 6.96 1w2dA1 TRP 318 HH2 0.01 -0.03 -0.16 -0.04 7.19 6.97 1w2dA1 ARG 319 H -0.13 0.47 -0.12 -0.55 8.46 8.13 1w2dA1 ARG 319 HA -0.76 0.05 0.44 -0.75 4.34 3.32 1w2dA1 ARG 319 HB2 -0.25 0.06 0.17 -0.04 1.90 1.84 1w2dA1 ARG 319 HB3 -0.21 -0.02 -0.08 -0.04 1.80 1.45 1w2dA1 ARG 319 HG2 -0.43 0.03 0.03 -0.04 1.67 1.26 1w2dA1 ARG 319 HG3 -0.36 -0.06 -0.02 -0.04 1.67 1.20 1w2dA1 ARG 319 HD2 -0.25 0.04 0.05 -0.04 3.22 3.02 1w2dA1 ARG 319 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.07 1w2dA1 GLU 320 H -0.13 0.45 -0.25 -0.55 8.60 8.12 1w2dA1 GLU 320 HA -0.12 -0.04 0.38 -0.75 4.29 3.75 1w2dA1 GLU 320 HB2 -0.01 0.13 0.19 -0.04 2.09 2.35 1w2dA1 GLU 320 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 1w2dA1 GLU 320 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.09 1w2dA1 GLU 320 HG3 -0.03 0.14 0.03 -0.04 2.34 2.44 1w2dA1 GLY 321 H -0.21 0.32 -0.43 -0.55 8.43 7.56 1w2dA1 GLY 321 HA2 -0.09 -0.01 0.23 -0.51 4.01 3.63 1w2dA1 GLY 321 HA3 -0.10 0.02 0.30 -0.51 4.01 3.71 1w2dA1 ILE 322 H -0.46 0.29 -0.08 -0.55 8.25 7.45 1w2dA1 ILE 322 HA -0.21 0.07 0.71 -0.75 4.18 4.00 1w2dA1 ILE 322 HB -0.32 -0.06 0.07 -0.04 1.89 1.54 1w2dA1 ILE 322 HG12 -1.00 0.15 0.16 -0.04 1.49 0.75 1w2dA1 ILE 322 HG13 -0.48 0.24 -0.08 -0.04 1.21 0.84 1w2dA1 ILE 322 HG23 -0.50 -0.01 -0.02 -0.04 0.93 0.35 1w2dA1 ILE 322 HD13 -0.99 -0.07 -0.10 -0.04 0.88 -0.31 1w2dA1 SER 323 H -0.26 0.18 -0.21 -0.55 8.46 7.62 1w2dA1 SER 323 HA -0.14 0.15 0.54 -0.75 4.49 4.28 1w2dA1 SER 323 HB2 -0.14 -0.08 0.26 -0.04 3.95 3.95 1w2dA1 SER 323 HB3 -0.18 0.15 0.17 -0.04 3.93 4.02 1w2dA1 SER 324 H -0.19 0.23 0.30 -0.55 8.46 8.26 1w2dA1 SER 324 HA -0.17 0.15 0.73 -0.75 4.49 4.44 1w2dA1 SER 324 HB2 -0.48 -0.13 0.17 -0.04 3.95 3.47 1w2dA1 SER 324 HB3 -0.24 0.06 0.13 -0.04 3.93 3.84 1w2dA1 SER 325 H -0.17 0.12 -0.23 -0.55 8.46 7.63 1w2dA1 SER 325 HA -0.17 0.02 0.16 -0.75 4.49 3.75 1w2dA1 SER 325 HB2 -0.10 -0.04 0.08 -0.04 3.95 3.85 1w2dA1 SER 325 HB3 -0.08 0.12 -0.15 -0.04 3.93 3.79 1w2dA1 THR 326 H -0.09 0.54 -0.06 -0.55 8.28 8.12 1w2dA1 THR 326 HA -0.01 0.08 0.50 -0.75 4.39 4.21 1w2dA1 THR 326 HB -0.04 0.09 0.01 -0.04 4.32 4.34 1w2dA1 THR 326 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1w2dA1 THR 327 H -0.08 0.17 -0.26 -0.55 8.28 7.56 1w2dA1 THR 327 HA -0.01 0.11 0.34 -0.75 4.39 4.07 1w2dA1 THR 327 HB -0.03 -0.05 0.01 -0.04 4.32 4.22 1w2dA1 THR 327 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.12 1w2dA1 LEU 328 H -0.13 0.59 0.11 -0.55 8.37 8.40 1w2dA1 LEU 328 HA 0.01 0.14 0.81 -0.75 4.35 4.56 1w2dA1 LEU 328 HB2 -0.45 0.14 0.09 -0.04 1.64 1.38 1w2dA1 LEU 328 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 1w2dA1 LEU 328 HG -0.11 0.01 -0.04 -0.04 1.64 1.46 1w2dA1 LEU 328 HD13 -0.09 -0.04 -0.09 -0.04 0.93 0.67 1w2dA1 LEU 328 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 1w2dA1 GLY 329 H -0.08 0.40 0.02 -0.55 8.43 8.22 1w2dA1 GLY 329 HA2 -0.00 0.19 0.13 -0.51 4.01 3.82 1w2dA1 GLY 329 HA3 0.06 -0.03 0.33 -0.51 4.01 3.86 1w2dA1 PHE 330 H -0.31 0.26 -0.18 -0.55 8.34 7.56 1w2dA1 PHE 330 HA -0.08 0.19 0.35 -0.75 4.62 4.33 1w2dA1 PHE 330 HB2 -0.05 0.01 -0.02 -0.04 3.15 3.04 1w2dA1 PHE 330 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.95 1w2dA1 PHE 330 HD2 -0.02 0.06 -0.34 -0.04 7.28 6.94 1w2dA1 PHE 330 HE2 0.03 -0.02 -0.19 -0.04 7.38 7.16 1w2dA1 PHE 330 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.11 1w2dA1 ARG 331 H 0.09 0.62 0.21 -0.55 8.46 8.83 1w2dA1 ARG 331 HA -0.20 0.06 0.41 -0.75 4.34 3.86 1w2dA1 ARG 331 HB2 -0.11 0.10 0.11 -0.04 1.90 1.96 1w2dA1 ARG 331 HB3 -0.16 -0.03 -0.04 -0.04 1.80 1.52 1w2dA1 ARG 331 HG2 -0.06 0.03 -0.15 -0.04 1.67 1.45 1w2dA1 ARG 331 HG3 -0.04 -0.07 -0.26 -0.04 1.67 1.26 1w2dA1 ARG 331 HD2 -0.07 0.11 -0.08 -0.04 3.22 3.13 1w2dA1 ARG 331 HD3 -0.11 -0.02 -0.09 -0.04 3.22 2.96 1w2dA1 ILE 332 H -0.08 0.18 0.15 -0.55 8.25 7.95 1w2dA1 ILE 332 HA -0.16 0.12 0.70 -0.75 4.18 4.09 1w2dA1 ILE 332 HB -0.33 0.01 0.13 -0.04 1.89 1.65 1w2dA1 ILE 332 HG12 -0.47 0.04 -0.08 -0.04 1.49 0.93 1w2dA1 ILE 332 HG13 0.02 -0.07 -0.10 -0.04 1.21 1.02 1w2dA1 ILE 332 HG23 -0.85 0.00 -0.18 -0.04 0.93 -0.13 1w2dA1 ILE 332 HD13 -0.24 0.00 -0.03 -0.04 0.88 0.57 1w2dA1 GLU 333 H -0.15 0.78 0.50 -0.55 8.60 9.19 1w2dA1 GLU 333 HA 0.00 0.18 0.83 -0.75 4.29 4.55 1w2dA1 GLU 333 HB2 -0.04 0.02 0.08 -0.04 2.09 2.10 1w2dA1 GLU 333 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.89 1w2dA1 GLU 333 HG2 -0.02 -0.00 -0.18 -0.04 2.34 2.09 1w2dA1 GLU 333 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 1w2dA1 GLY 334 H -0.19 0.26 0.32 -0.55 8.43 8.27 1w2dA1 GLY 334 HA2 0.15 0.23 0.73 -0.51 4.01 4.62 1w2dA1 GLY 334 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 1w2dA1 ILE 335 H 0.11 0.63 0.39 -0.55 8.25 8.83 1w2dA1 ILE 335 HA -0.13 0.34 0.93 -0.75 4.18 4.57 1w2dA1 ILE 335 HB 0.08 -0.08 0.10 -0.04 1.89 1.95 1w2dA1 ILE 335 HG12 -0.57 0.06 0.15 -0.04 1.49 1.09 1w2dA1 ILE 335 HG13 -0.47 -0.11 -0.45 -0.04 1.21 0.14 1w2dA1 ILE 335 HG23 0.12 0.03 -0.08 -0.04 0.93 0.96 1w2dA1 ILE 335 HD13 -0.23 -0.01 -0.09 -0.04 0.88 0.51 1w2dA1 LYS 336 H 0.03 0.76 0.43 -0.55 8.42 9.09 1w2dA1 LYS 336 HA 0.02 0.12 0.91 -0.75 4.32 4.62 1w2dA1 LYS 336 HB2 -0.01 -0.06 -0.02 -0.04 1.87 1.74 1w2dA1 LYS 336 HB3 -0.00 0.04 -0.06 -0.04 1.79 1.73 1w2dA1 LYS 336 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 1w2dA1 LYS 336 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1w2dA1 LYS 336 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 1w2dA1 LYS 336 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.43 1w2dA1 LYS 336 HE2 -0.04 -0.01 -0.13 -0.04 2.99 2.77 1w2dA1 LYS 336 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.80 1w2dA1 LYS 337 H 0.02 0.22 0.07 -0.55 8.42 8.17 1w2dA1 LYS 337 HA 0.03 0.25 1.34 -0.75 4.32 5.18 1w2dA1 LYS 337 HB2 0.05 0.38 -0.06 -0.04 1.87 2.20 1w2dA1 LYS 337 HB3 0.02 -0.29 0.02 -0.04 1.79 1.50 1w2dA1 LYS 337 HG2 0.03 -0.15 0.13 -0.04 1.46 1.42 1w2dA1 LYS 337 HG3 0.06 0.13 0.09 -0.04 1.46 1.70 1w2dA1 LYS 337 HD2 0.11 0.08 -0.05 -0.04 1.69 1.79 1w2dA1 LYS 337 HD3 0.08 0.03 -0.13 -0.04 1.68 1.61 1w2dA1 LYS 337 HE2 0.04 -0.09 -0.01 -0.04 2.99 2.89 1w2dA1 LYS 337 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1w2dA1 ALA 338 H -0.01 0.15 0.15 -0.55 8.40 8.15 1w2dA1 ALA 338 HA -0.00 0.16 0.48 -0.75 4.34 4.22 1w2dA1 ALA 338 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 1w2dA1 ASP 339 H 0.00 0.08 0.02 -0.55 8.40 7.95 1w2dA1 ASP 339 HA -0.01 0.17 0.42 -0.75 4.63 4.45 1w2dA1 ASP 339 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 1w2dA1 ASP 339 HB3 0.00 0.02 0.11 -0.04 2.70 2.80 1w2dA1 GLY 340 H 0.00 0.26 -1.04 -0.55 8.43 7.10 1w2dA1 GLY 340 HA2 0.00 0.07 0.25 -0.51 4.01 3.83 1w2dA1 GLY 340 HA3 0.00 0.14 0.68 -0.51 4.01 4.32 1w2dA1 SER 341 H 0.01 -0.03 -0.49 -0.55 8.46 7.40 1w2dA1 SER 341 HA 0.01 0.08 0.33 -0.75 4.49 4.15 1w2dA1 SER 341 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 1w2dA1 SER 341 HB3 0.01 0.02 -0.02 -0.04 3.93 3.91 1w2dA1 CYS 342 H 0.01 0.18 0.28 -0.55 8.50 8.43 1w2dA1 CYS 342 HA 0.04 0.34 0.92 -0.75 4.58 5.12 1w2dA1 CYS 342 HB2 0.01 -0.04 0.11 -0.04 2.97 3.01 1w2dA1 CYS 342 HB3 0.02 -0.00 0.09 -0.04 2.97 3.04 1w2dA1 SER 343 H 0.07 0.68 0.35 -0.55 8.46 9.02 1w2dA1 SER 343 HA -0.00 0.10 0.68 -0.75 4.49 4.51 1w2dA1 SER 343 HB2 -0.01 0.12 -0.08 -0.04 3.95 3.95 1w2dA1 SER 343 HB3 0.13 0.02 0.03 -0.04 3.93 4.07 1w2dA1 THR 344 H -0.02 0.18 0.14 -0.55 8.28 8.03 1w2dA1 THR 344 HA 0.24 0.32 0.91 -0.75 4.39 5.12 1w2dA1 THR 344 HB 0.07 0.07 0.30 -0.04 4.32 4.72 1w2dA1 THR 344 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 1w2dA1 ASP 345 H -0.36 0.07 -0.06 -0.55 8.40 7.51 1w2dA1 ASP 345 HA -0.19 0.09 0.46 -0.75 4.63 4.24 1w2dA1 ASP 345 HB2 -0.20 -0.02 0.13 -0.04 2.71 2.58 1w2dA1 ASP 345 HB3 -0.43 0.03 0.18 -0.04 2.70 2.45 1w2dA1 PHE 346 H -0.03 0.57 0.13 -0.55 8.34 8.47 1w2dA1 PHE 346 HA -0.06 0.15 0.79 -0.75 4.62 4.75 1w2dA1 PHE 346 HB2 -0.07 0.23 -0.07 -0.04 3.15 3.20 1w2dA1 PHE 346 HB3 -0.08 -0.05 0.10 -0.04 3.06 2.99 1w2dA1 PHE 346 HD2 -0.07 0.09 -0.35 -0.04 7.28 6.91 1w2dA1 PHE 346 HE2 -0.08 0.10 -0.22 -0.04 7.38 7.14 1w2dA1 PHE 346 HZ -0.08 0.02 -0.16 -0.04 7.32 7.06 1w2dA1 LYS 347 H -0.04 0.11 0.01 -0.55 8.42 7.94 1w2dA1 LYS 347 HA -0.05 0.10 0.18 -0.75 4.32 3.79 1w2dA1 LYS 347 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1w2dA1 LYS 347 HB3 -0.09 0.06 -0.05 -0.04 1.79 1.67 1w2dA1 LYS 347 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1w2dA1 LYS 347 HG3 -0.05 0.02 0.05 -0.04 1.46 1.44 1w2dA1 LYS 347 HD2 0.01 0.04 0.02 -0.04 1.69 1.73 1w2dA1 LYS 347 HD3 0.01 -0.12 0.13 -0.04 1.68 1.66 1w2dA1 LYS 347 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 1w2dA1 LYS 347 HE3 0.07 -0.03 0.02 -0.04 2.99 3.02 1w2dA1 THR 348 H -0.05 0.00 -0.30 -0.55 8.28 7.39 1w2dA1 THR 348 HA -0.12 0.53 0.90 -0.75 4.39 4.94 1w2dA1 THR 348 HB -0.06 0.02 0.21 -0.04 4.32 4.45 1w2dA1 THR 348 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 1w2dA1 THR 349 H -0.03 0.55 -0.28 -0.55 8.28 7.97 1w2dA1 THR 349 HA -0.00 -0.01 0.66 -0.75 4.39 4.28 1w2dA1 THR 349 HB 0.05 0.19 0.24 -0.04 4.32 4.76 1w2dA1 THR 349 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.98 1w2dA1 ARG 350 H -0.04 -0.05 0.13 -0.55 8.46 7.95 1w2dA1 ARG 350 HA -0.12 0.12 0.72 -0.75 4.34 4.31 1w2dA1 ARG 350 HB2 -0.10 0.25 -0.62 -0.04 1.90 1.39 1w2dA1 ARG 350 HB3 -0.07 -0.03 -0.12 -0.04 1.80 1.55 1w2dA1 ARG 350 HG2 -0.06 -0.15 -0.39 -0.04 1.67 1.03 1w2dA1 ARG 350 HG3 -0.09 0.01 -0.30 -0.04 1.67 1.25 1w2dA1 ARG 350 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.02 1w2dA1 ARG 350 HD3 -0.10 0.15 -0.20 -0.04 3.22 3.03 1w2dA1 SER 351 H -0.03 0.02 0.15 -0.55 8.46 8.06 1w2dA1 SER 351 HA -0.03 0.20 0.54 -0.75 4.49 4.44 1w2dA1 SER 351 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 1w2dA1 SER 351 HB3 -0.02 0.12 0.16 -0.04 3.93 4.15 1w2dA1 ARG 352 H -0.00 0.22 0.17 -0.55 8.46 8.30 1w2dA1 ARG 352 HA 0.04 0.14 0.42 -0.75 4.34 4.19 1w2dA1 ARG 352 HB2 0.02 0.07 0.18 -0.04 1.90 2.12 1w2dA1 ARG 352 HB3 0.02 -0.05 0.11 -0.04 1.80 1.84 1w2dA1 ARG 352 HG2 0.04 -0.02 -0.07 -0.04 1.67 1.57 1w2dA1 ARG 352 HG3 0.06 0.06 0.05 -0.04 1.67 1.80 1w2dA1 ARG 352 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1w2dA1 ARG 352 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1w2dA1 GLU 353 H 0.02 0.08 -0.16 -0.55 8.60 7.99 1w2dA1 GLU 353 HA 0.04 0.13 0.41 -0.75 4.29 4.11 1w2dA1 GLU 353 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 1w2dA1 GLU 353 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 1w2dA1 GLU 353 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 1w2dA1 GLU 353 HG3 0.03 0.00 -0.05 -0.04 2.34 2.27 1w2dA1 GLN 354 H 0.02 0.04 -0.21 -0.55 8.47 7.78 1w2dA1 GLN 354 HA 0.03 0.09 0.53 -0.75 4.36 4.26 1w2dA1 GLN 354 HB2 0.00 0.03 0.10 -0.04 2.15 2.25 1w2dA1 GLN 354 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 1w2dA1 GLN 354 HG2 0.01 0.07 0.07 -0.04 2.40 2.51 1w2dA1 GLN 354 HG3 0.00 -0.07 0.09 -0.04 2.39 2.37 1w2dA1 GLN 354 HE21 -0.01 0.21 0.11 -0.04 6.97 7.24 1w2dA1 GLN 354 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1w2dA1 VAL 355 H 0.04 0.56 -0.24 -0.55 8.24 8.05 1w2dA1 VAL 355 HA 0.06 0.02 0.40 -0.75 4.13 3.86 1w2dA1 VAL 355 HB 0.14 0.16 0.07 -0.04 2.12 2.45 1w2dA1 VAL 355 HG13 0.45 -0.01 -0.20 -0.04 0.97 1.17 1w2dA1 VAL 355 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.74 1w2dA1 LEU 356 H 0.10 0.53 -0.11 -0.55 8.37 8.33 1w2dA1 LEU 356 HA 0.15 0.01 0.34 -0.75 4.35 4.09 1w2dA1 LEU 356 HB2 0.06 0.04 0.09 -0.04 1.64 1.78 1w2dA1 LEU 356 HB3 0.06 0.07 0.16 -0.04 1.64 1.88 1w2dA1 LEU 356 HG 0.05 -0.05 0.03 -0.04 1.64 1.64 1w2dA1 LEU 356 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1w2dA1 LEU 356 HD23 0.05 -0.00 -0.22 -0.04 0.89 0.68 1w2dA1 ARG 357 H 0.07 0.41 -0.34 -0.55 8.46 8.05 1w2dA1 ARG 357 HA 0.07 0.01 0.34 -0.75 4.34 4.00 1w2dA1 ARG 357 HB2 0.05 0.09 0.15 -0.04 1.90 2.14 1w2dA1 ARG 357 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1w2dA1 ARG 357 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 1w2dA1 ARG 357 HG3 0.04 0.11 0.04 -0.04 1.67 1.82 1w2dA1 ARG 357 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1w2dA1 ARG 357 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 1w2dA1 VAL 358 H 0.05 0.43 -0.25 -0.55 8.24 7.93 1w2dA1 VAL 358 HA 0.03 0.04 0.52 -0.75 4.13 3.98 1w2dA1 VAL 358 HB -0.18 0.12 0.13 -0.04 2.12 2.16 1w2dA1 VAL 358 HG13 -0.40 -0.02 -0.16 -0.04 0.97 0.35 1w2dA1 VAL 358 HG23 0.07 0.06 0.01 -0.04 0.95 1.06 1w2dA1 PHE 359 H 0.13 0.49 -0.08 -0.55 8.34 8.32 1w2dA1 PHE 359 HA 0.05 0.02 0.52 -0.75 4.62 4.45 1w2dA1 PHE 359 HB2 -0.03 0.13 0.10 -0.04 3.15 3.31 1w2dA1 PHE 359 HB3 -0.00 -0.02 -0.08 -0.04 3.06 2.92 1w2dA1 PHE 359 HD2 -0.11 0.07 -0.07 -0.04 7.28 7.13 1w2dA1 PHE 359 HE2 -0.90 -0.01 -0.10 -0.04 7.38 6.33 1w2dA1 PHE 359 HZ -0.72 -0.01 -0.11 -0.04 7.32 6.44 1w2dA1 GLU 360 H 0.17 0.65 -0.12 -0.55 8.60 8.74 1w2dA1 GLU 360 HA 0.11 -0.01 0.40 -0.75 4.29 4.03 1w2dA1 GLU 360 HB2 0.08 0.04 0.07 -0.04 2.09 2.24 1w2dA1 GLU 360 HB3 0.08 0.08 0.16 -0.04 1.99 2.27 1w2dA1 GLU 360 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.17 1w2dA1 GLU 360 HG3 0.05 -0.02 0.01 -0.04 2.34 2.33 1w2dA1 GLU 361 H 0.10 0.51 -0.20 -0.55 8.60 8.47 1w2dA1 GLU 361 HA 0.08 0.02 0.44 -0.75 4.29 4.07 1w2dA1 GLU 361 HB2 0.07 -0.02 0.10 -0.04 2.09 2.20 1w2dA1 GLU 361 HB3 0.09 0.10 0.13 -0.04 1.99 2.27 1w2dA1 GLU 361 HG2 0.10 0.02 -0.25 -0.04 2.34 2.17 1w2dA1 GLU 361 HG3 0.07 -0.04 0.05 -0.04 2.34 2.38 1w2dA1 PHE 362 H 0.22 0.46 -0.22 -0.55 8.34 8.25 1w2dA1 PHE 362 HA 0.07 0.00 0.43 -0.75 4.62 4.37 1w2dA1 PHE 362 HB2 -0.12 0.01 0.06 -0.04 3.15 3.06 1w2dA1 PHE 362 HB3 0.00 0.07 0.16 -0.04 3.06 3.24 1w2dA1 PHE 362 HD2 0.09 0.00 -0.07 -0.04 7.28 7.26 1w2dA1 PHE 362 HE2 0.13 -0.03 -0.28 -0.04 7.38 7.16 1w2dA1 PHE 362 HZ 0.16 0.11 -0.42 -0.04 7.32 7.13 1w2dA1 VAL 363 H 0.17 0.53 -0.16 -0.55 8.24 8.23 1w2dA1 VAL 363 HA -0.30 0.12 0.48 -0.75 4.13 3.68 1w2dA1 VAL 363 HB -0.13 -0.08 0.07 -0.04 2.12 1.94 1w2dA1 VAL 363 HG13 0.21 0.02 -0.09 -0.04 0.97 1.07 1w2dA1 VAL 363 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 1w2dA1 GLN 364 H 0.05 0.35 -0.28 -0.55 8.47 8.05 1w2dA1 GLN 364 HA 0.03 0.06 0.31 -0.75 4.36 4.01 1w2dA1 GLN 364 HB2 0.03 0.09 -0.25 -0.04 2.15 1.97 1w2dA1 GLN 364 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 1w2dA1 GLN 364 HG2 0.05 -0.02 0.03 -0.04 2.40 2.42 1w2dA1 GLN 364 HG3 0.05 0.20 -0.26 -0.04 2.39 2.34 1w2dA1 GLN 364 HE21 0.03 -0.11 0.01 -0.04 6.97 6.87 1w2dA1 GLN 364 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 1w2dA1 GLY 365 H 0.02 0.13 -0.22 -0.55 8.43 7.81 1w2dA1 GLY 365 HA2 0.01 0.03 0.18 -0.51 4.01 3.72 1w2dA1 GLY 365 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 1w2dA1 ASP 366 H -0.04 0.38 -0.39 -0.55 8.40 7.80 1w2dA1 ASP 366 HA -0.03 0.08 0.57 -0.75 4.63 4.50 1w2dA1 ASP 366 HB2 -0.02 0.25 0.10 -0.04 2.71 3.00 1w2dA1 ASP 366 HB3 -0.14 -0.06 0.25 -0.04 2.70 2.71 1w2dA1 GLU 367 H -0.06 0.33 0.24 -0.55 8.60 8.56 1w2dA1 GLU 367 HA -0.04 0.11 0.34 -0.75 4.29 3.95 1w2dA1 GLU 367 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.01 1w2dA1 GLU 367 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 1w2dA1 GLU 367 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 1w2dA1 GLU 367 HG3 -0.03 0.05 0.01 -0.04 2.34 2.34 1w2dA1 GLU 368 H -0.12 0.10 -0.17 -0.55 8.60 7.86 1w2dA1 GLU 368 HA -0.08 0.12 0.45 -0.75 4.29 4.02 1w2dA1 GLU 368 HB2 -0.17 0.02 0.07 -0.04 2.09 1.97 1w2dA1 GLU 368 HB3 -0.21 -0.02 0.09 -0.04 1.99 1.81 1w2dA1 GLU 368 HG2 -0.04 0.14 -0.15 -0.04 2.34 2.25 1w2dA1 GLU 368 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 1w2dA1 VAL 369 H -0.11 0.10 -0.16 -0.55 8.24 7.51 1w2dA1 VAL 369 HA -0.23 0.14 0.52 -0.75 4.13 3.80 1w2dA1 VAL 369 HB -0.29 0.10 0.15 -0.04 2.12 2.05 1w2dA1 VAL 369 HG13 -0.84 0.00 -0.16 -0.04 0.97 -0.07 1w2dA1 VAL 369 HG23 -0.13 0.03 -0.01 -0.04 0.95 0.80 1w2dA1 LEU 370 H -0.10 0.48 -0.14 -0.55 8.37 8.06 1w2dA1 LEU 370 HA 0.10 0.01 0.28 -0.75 4.35 3.99 1w2dA1 LEU 370 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1w2dA1 LEU 370 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 1w2dA1 LEU 370 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 1w2dA1 LEU 370 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 1w2dA1 LEU 370 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 1w2dA1 ARG 371 H -0.05 0.45 -0.35 -0.55 8.46 7.96 1w2dA1 ARG 371 HA -0.01 0.02 0.41 -0.75 4.34 4.00 1w2dA1 ARG 371 HB2 -0.04 0.13 0.16 -0.04 1.90 2.11 1w2dA1 ARG 371 HB3 -0.04 0.05 0.14 -0.04 1.80 1.90 1w2dA1 ARG 371 HG2 -0.02 -0.04 -0.19 -0.04 1.67 1.37 1w2dA1 ARG 371 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1w2dA1 ARG 371 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 1w2dA1 ARG 371 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1w2dA1 ARG 372 H -0.06 0.63 -0.12 -0.55 8.46 8.35 1w2dA1 ARG 372 HA -0.03 -0.01 0.55 -0.75 4.34 4.10 1w2dA1 ARG 372 HB2 -0.12 0.12 0.22 -0.04 1.90 2.08 1w2dA1 ARG 372 HB3 -0.05 -0.00 0.03 -0.04 1.80 1.73 1w2dA1 ARG 372 HG2 -0.04 -0.07 0.08 -0.04 1.67 1.60 1w2dA1 ARG 372 HG3 -0.05 0.02 0.11 -0.04 1.67 1.71 1w2dA1 ARG 372 HD2 -0.04 0.11 -0.01 -0.04 3.22 3.23 1w2dA1 ARG 372 HD3 -0.03 -0.06 0.10 -0.04 3.22 3.18 1w2dA1 TYR 373 H 0.01 0.76 -0.11 -0.55 8.29 8.40 1w2dA1 TYR 373 HA 0.02 -0.00 0.41 -0.75 4.56 4.23 1w2dA1 TYR 373 HB2 0.08 0.15 0.12 -0.04 3.06 3.37 1w2dA1 TYR 373 HB3 0.21 -0.07 -0.07 -0.04 2.98 3.01 1w2dA1 TYR 373 HD2 0.15 -0.03 -0.15 -0.04 7.15 7.08 1w2dA1 TYR 373 HE2 0.31 0.08 -0.06 -0.04 6.85 7.14 1w2dA1 LEU 374 H 0.09 0.56 -0.25 -0.55 8.37 8.23 1w2dA1 LEU 374 HA 0.02 -0.02 0.21 -0.75 4.35 3.81 1w2dA1 LEU 374 HB2 0.01 0.17 0.16 -0.04 1.64 1.94 1w2dA1 LEU 374 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1w2dA1 LEU 374 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 1w2dA1 LEU 374 HD13 -0.01 0.03 -0.29 -0.04 0.93 0.62 1w2dA1 LEU 374 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1w2dA1 ASN 375 H 0.01 0.55 -0.12 -0.55 8.53 8.42 1w2dA1 ASN 375 HA -0.02 -0.02 0.37 -0.75 4.76 4.34 1w2dA1 ASN 375 HB2 -0.02 0.11 0.20 -0.04 2.88 3.13 1w2dA1 ASN 375 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.69 1w2dA1 ASN 375 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1w2dA1 ASN 375 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.67 1w2dA1 ARG 376 H -0.01 0.59 -0.28 -0.55 8.46 8.21 1w2dA1 ARG 376 HA -0.09 0.00 0.41 -0.75 4.34 3.91 1w2dA1 ARG 376 HB2 -0.10 0.04 0.11 -0.04 1.90 1.90 1w2dA1 ARG 376 HB3 -0.05 0.11 0.15 -0.04 1.80 1.97 1w2dA1 ARG 376 HG2 -0.31 -0.14 0.06 -0.04 1.67 1.24 1w2dA1 ARG 376 HG3 -0.23 -0.04 -0.24 -0.04 1.67 1.12 1w2dA1 ARG 376 HD2 -0.19 -0.13 0.10 -0.04 3.22 2.96 1w2dA1 ARG 376 HD3 -0.21 0.00 0.08 -0.04 3.22 3.06 1w2dA1 LEU 377 H -0.04 0.72 -0.01 -0.55 8.37 8.49 1w2dA1 LEU 377 HA -0.12 -0.01 0.49 -0.75 4.35 3.96 1w2dA1 LEU 377 HB2 -0.04 0.09 0.08 -0.04 1.64 1.72 1w2dA1 LEU 377 HB3 -0.07 -0.07 -0.01 -0.04 1.64 1.45 1w2dA1 LEU 377 HG -0.08 0.18 0.01 -0.04 1.64 1.71 1w2dA1 LEU 377 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1w2dA1 LEU 377 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.51 1w2dA1 GLN 378 H -0.04 0.69 -0.12 -0.55 8.47 8.45 1w2dA1 GLN 378 HA -0.03 -0.01 0.47 -0.75 4.36 4.02 1w2dA1 GLN 378 HB2 -0.03 0.14 0.15 -0.04 2.15 2.38 1w2dA1 GLN 378 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1w2dA1 GLN 378 HG2 -0.03 0.10 0.08 -0.04 2.40 2.51 1w2dA1 GLN 378 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 1w2dA1 GLN 378 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1w2dA1 GLN 378 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1w2dA1 GLN 379 H -0.06 0.51 -0.20 -0.55 8.47 8.18 1w2dA1 GLN 379 HA -0.04 -0.01 0.37 -0.75 4.36 3.92 1w2dA1 GLN 379 HB2 -0.05 0.01 0.11 -0.04 2.15 2.17 1w2dA1 GLN 379 HB3 -0.07 0.14 0.18 -0.04 2.02 2.22 1w2dA1 GLN 379 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.29 1w2dA1 GLN 379 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.30 1w2dA1 GLN 379 HE21 -0.06 0.01 -0.10 -0.04 6.97 6.77 1w2dA1 GLN 379 HE22 -0.05 -0.05 -0.05 -0.04 7.69 7.51 1w2dA1 ILE 380 H -0.09 0.62 -0.06 -0.55 8.25 8.18 1w2dA1 ILE 380 HA -0.10 -0.01 0.57 -0.75 4.18 3.89 1w2dA1 ILE 380 HB -0.11 0.09 0.20 -0.04 1.89 2.03 1w2dA1 ILE 380 HG12 -0.13 -0.06 0.06 -0.04 1.49 1.32 1w2dA1 ILE 380 HG13 -0.15 0.15 0.07 -0.04 1.21 1.24 1w2dA1 ILE 380 HG23 -0.10 -0.03 -0.11 -0.04 0.93 0.65 1w2dA1 ILE 380 HD13 -0.21 0.02 -0.13 -0.04 0.88 0.51 1w2dA1 ARG 381 H -0.06 0.76 -0.05 -0.55 8.46 8.55 1w2dA1 ARG 381 HA -0.07 -0.06 0.36 -0.75 4.34 3.82 1w2dA1 ARG 381 HB2 -0.03 0.03 0.11 -0.04 1.90 1.97 1w2dA1 ARG 381 HB3 -0.03 0.19 0.15 -0.04 1.80 2.06 1w2dA1 ARG 381 HG2 -0.00 0.01 -0.18 -0.04 1.67 1.45 1w2dA1 ARG 381 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 1w2dA1 ARG 381 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 1w2dA1 ARG 381 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1w2dA1 ASP 382 H -0.05 0.43 -0.37 -0.55 8.40 7.87 1w2dA1 ASP 382 HA -0.02 0.00 0.34 -0.75 4.63 4.20 1w2dA1 ASP 382 HB2 -0.03 0.14 0.14 -0.04 2.71 2.92 1w2dA1 ASP 382 HB3 -0.02 -0.06 -0.01 -0.04 2.70 2.57 1w2dA1 THR 383 H -0.06 0.54 -0.07 -0.55 8.28 8.14 1w2dA1 THR 383 HA -0.04 -0.01 0.52 -0.75 4.39 4.11 1w2dA1 THR 383 HB -0.09 0.09 0.18 -0.04 4.32 4.45 1w2dA1 THR 383 HG23 -0.06 -0.05 -0.18 -0.04 1.22 0.89 1w2dA1 LEU 384 H -0.16 0.76 -0.05 -0.55 8.37 8.37 1w2dA1 LEU 384 HA -0.30 -0.10 0.39 -0.75 4.35 3.58 1w2dA1 LEU 384 HB2 -0.30 0.16 0.12 -0.04 1.64 1.58 1w2dA1 LEU 384 HB3 -1.07 -0.06 -0.01 -0.04 1.64 0.46 1w2dA1 LEU 384 HG -0.33 0.09 0.00 -0.04 1.64 1.36 1w2dA1 LEU 384 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.43 1w2dA1 LEU 384 HD23 -1.06 -0.03 -0.03 -0.04 0.89 -0.27 1w2dA1 GLU 385 H -0.04 0.53 -0.27 -0.55 8.60 8.27 1w2dA1 GLU 385 HA 0.13 0.02 0.34 -0.75 4.29 4.02 1w2dA1 GLU 385 HB2 0.02 0.15 0.13 -0.04 2.09 2.34 1w2dA1 GLU 385 HB3 0.05 -0.06 0.09 -0.04 1.99 2.02 1w2dA1 GLU 385 HG2 0.09 -0.07 0.02 -0.04 2.34 2.34 1w2dA1 GLU 385 HG3 0.02 0.14 0.06 -0.04 2.34 2.53 1w2dA1 VAL 386 H 0.02 0.32 -0.31 -0.55 8.24 7.71 1w2dA1 VAL 386 HA 0.05 0.20 0.96 -0.75 4.13 4.59 1w2dA1 VAL 386 HB 0.02 -0.08 0.14 -0.04 2.12 2.16 1w2dA1 VAL 386 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 1w2dA1 VAL 386 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 1w2dA1 SER 387 H 0.06 0.37 -0.10 -0.55 8.46 8.25 1w2dA1 SER 387 HA 0.06 -0.09 0.48 -0.75 4.49 4.18 1w2dA1 SER 387 HB2 0.02 0.12 0.06 -0.04 3.95 4.11 1w2dA1 SER 387 HB3 0.15 0.17 0.19 -0.04 3.93 4.41 1w2dA1 GLU 388 H 0.08 0.07 0.27 -0.55 8.60 8.48 1w2dA1 GLU 388 HA 0.08 0.18 0.55 -0.75 4.29 4.35 1w2dA1 GLU 388 HB2 0.08 -0.07 0.22 -0.04 2.09 2.29 1w2dA1 GLU 388 HB3 0.08 0.04 0.04 -0.04 1.99 2.11 1w2dA1 GLU 388 HG2 0.05 0.08 0.09 -0.04 2.34 2.53 1w2dA1 GLU 388 HG3 0.04 0.01 0.07 -0.04 2.34 2.43 1w2dA1 PHE 389 H 0.22 0.04 0.02 -0.55 8.34 8.08 1w2dA1 PHE 389 HA 0.17 0.11 0.42 -0.75 4.62 4.56 1w2dA1 PHE 389 HB2 -0.07 0.05 0.02 -0.04 3.15 3.10 1w2dA1 PHE 389 HB3 -0.04 -0.09 0.02 -0.04 3.06 2.90 1w2dA1 PHE 389 HD2 -0.17 -0.01 -0.19 -0.04 7.28 6.87 1w2dA1 PHE 389 HE2 -0.45 0.00 -0.14 -0.04 7.38 6.75 1w2dA1 PHE 389 HZ -0.38 -0.01 -0.14 -0.04 7.32 6.75 1w2dA1 PHE 390 H 0.33 0.02 -0.43 -0.55 8.34 7.71 1w2dA1 PHE 390 HA -0.02 0.02 0.09 -0.75 4.62 3.95 1w2dA1 PHE 390 HB2 0.01 -0.13 0.07 -0.04 3.15 3.06 1w2dA1 PHE 390 HB3 0.00 0.29 0.12 -0.04 3.06 3.43 1w2dA1 PHE 390 HD2 -0.13 0.12 -0.08 -0.04 7.28 7.15 1w2dA1 PHE 390 HE2 -0.53 -0.02 -0.08 -0.04 7.38 6.72 1w2dA1 PHE 390 HZ -0.62 -0.14 -0.05 -0.04 7.32 6.47 1w2dA1 ARG 391 H 0.14 0.37 -0.17 -0.55 8.46 8.24 1w2dA1 ARG 391 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1w2dA1 ARG 391 HB2 0.02 -0.04 0.13 -0.04 1.90 1.97 1w2dA1 ARG 391 HB3 0.09 0.08 0.08 -0.04 1.80 2.02 1w2dA1 ARG 391 HG2 0.05 0.13 0.10 -0.04 1.67 1.92 1w2dA1 ARG 391 HG3 0.01 -0.04 -0.20 -0.04 1.67 1.39 1w2dA1 ARG 391 HD2 0.06 0.06 -0.06 -0.04 3.22 3.24 1w2dA1 ARG 391 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.13 1w2dA1 ARG 392 H 0.00 0.38 -0.29 -0.55 8.46 8.00 1w2dA1 ARG 392 HA -0.13 0.23 0.97 -0.75 4.34 4.66 1w2dA1 ARG 392 HB2 -0.10 0.04 0.06 -0.04 1.90 1.86 1w2dA1 ARG 392 HB3 -0.22 -0.09 0.21 -0.04 1.80 1.66 1w2dA1 ARG 392 HG2 -0.05 -0.03 0.00 -0.04 1.67 1.56 1w2dA1 ARG 392 HG3 -0.01 0.00 -0.04 -0.04 1.67 1.58 1w2dA1 ARG 392 HD2 0.05 -0.02 -0.10 -0.04 3.22 3.11 1w2dA1 ARG 392 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 1w2dA1 HIS 393 H -0.09 0.43 -0.24 -0.55 8.41 7.97 1w2dA1 HIS 393 HA -0.14 0.15 0.84 -0.75 4.63 4.74 1w2dA1 HIS 393 HB2 -0.59 0.01 -0.14 -0.04 3.26 2.50 1w2dA1 HIS 393 HB3 -0.22 -0.05 -0.29 -0.04 3.20 2.60 1w2dA1 HIS 393 HD2 0.06 -0.06 -0.42 -0.04 6.97 6.51 1w2dA1 HIS 393 HE1 -0.09 -0.05 -0.07 -0.04 7.75 7.49 1w2dA1 GLU 394 H 0.01 0.58 0.18 -0.55 8.60 8.82 1w2dA1 GLU 394 HA 0.05 0.02 0.72 -0.75 4.29 4.32 1w2dA1 GLU 394 HB2 -0.02 0.09 0.11 -0.04 2.09 2.23 1w2dA1 GLU 394 HB3 0.01 0.09 0.22 -0.04 1.99 2.27 1w2dA1 GLU 394 HG2 0.01 -0.05 -0.19 -0.04 2.34 2.07 1w2dA1 GLU 394 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.20 1w2dA1 VAL 395 H 0.17 0.15 0.06 -0.55 8.24 8.06 1w2dA1 VAL 395 HA 0.20 0.08 0.67 -0.75 4.13 4.33 1w2dA1 VAL 395 HB 0.27 -0.06 0.15 -0.04 2.12 2.44 1w2dA1 VAL 395 HG13 0.31 -0.00 -0.17 -0.04 0.97 1.07 1w2dA1 VAL 395 HG23 0.19 0.05 -0.20 -0.04 0.95 0.94 1w2dA1 ILE 396 H 0.11 0.34 0.03 -0.55 8.25 8.18 1w2dA1 ILE 396 HA 0.03 0.23 0.82 -0.75 4.18 4.51 1w2dA1 ILE 396 HB 0.01 0.29 0.04 -0.04 1.89 2.19 1w2dA1 ILE 396 HG12 -0.01 -0.08 -0.47 -0.04 1.49 0.89 1w2dA1 ILE 396 HG13 -0.11 -0.10 -0.23 -0.04 1.21 0.73 1w2dA1 ILE 396 HG23 -0.08 -0.03 -0.44 -0.04 0.93 0.33 1w2dA1 ILE 396 HD13 -0.17 0.03 -0.20 -0.04 0.88 0.50 1w2dA1 GLY 397 H 0.01 0.32 0.17 -0.55 8.43 8.39 1w2dA1 GLY 397 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 1w2dA1 GLY 397 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 1w2dA1 SER 398 H 0.07 0.03 -0.36 -0.55 8.46 7.66 1w2dA1 SER 398 HA -0.10 0.27 0.94 -0.75 4.49 4.84 1w2dA1 SER 398 HB2 -0.18 0.11 0.07 -0.04 3.95 3.92 1w2dA1 SER 398 HB3 0.01 -0.06 -0.07 -0.04 3.93 3.76 1w2dA1 SER 399 H -0.08 0.59 0.37 -0.55 8.46 8.79 1w2dA1 SER 399 HA 0.00 0.20 1.06 -0.75 4.49 5.00 1w2dA1 SER 399 HB2 -0.01 -0.07 -0.08 -0.04 3.95 3.74 1w2dA1 SER 399 HB3 0.01 0.00 -0.14 -0.04 3.93 3.76 1w2dA1 LEU 400 H 0.02 0.54 0.31 -0.55 8.37 8.70 1w2dA1 LEU 400 HA -0.01 0.28 0.74 -0.75 4.35 4.61 1w2dA1 LEU 400 HB2 0.04 -0.01 0.18 -0.04 1.64 1.81 1w2dA1 LEU 400 HB3 -0.27 0.01 -0.05 -0.04 1.64 1.29 1w2dA1 LEU 400 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 1w2dA1 LEU 400 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.74 1w2dA1 LEU 400 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.68 1w2dA1 LEU 401 H 0.05 0.76 0.21 -0.55 8.37 8.85 1w2dA1 LEU 401 HA 0.10 0.23 0.98 -0.75 4.35 4.91 1w2dA1 LEU 401 HB2 0.07 -0.06 -0.02 -0.04 1.64 1.59 1w2dA1 LEU 401 HB3 0.19 -0.02 0.11 -0.04 1.64 1.88 1w2dA1 LEU 401 HG 0.10 0.11 -0.30 -0.04 1.64 1.50 1w2dA1 LEU 401 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 1w2dA1 LEU 401 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 1w2dA1 PHE 402 H 0.38 0.67 0.32 -0.55 8.34 9.15 1w2dA1 PHE 402 HA 0.08 0.26 0.99 -0.75 4.62 5.20 1w2dA1 PHE 402 HB2 -0.07 -0.09 0.18 -0.04 3.15 3.13 1w2dA1 PHE 402 HB3 -0.22 0.03 -0.03 -0.04 3.06 2.80 1w2dA1 PHE 402 HD2 -0.95 0.09 -0.06 -0.04 7.28 6.33 1w2dA1 PHE 402 HE2 -0.21 -0.00 -0.10 -0.04 7.38 7.02 1w2dA1 PHE 402 HZ -0.23 -0.01 -0.11 -0.04 7.32 6.93 1w2dA1 VAL 403 H 0.50 0.69 0.33 -0.55 8.24 9.21 1w2dA1 VAL 403 HA 0.11 0.38 1.09 -0.75 4.13 4.95 1w2dA1 VAL 403 HB -0.04 -0.04 0.03 -0.04 2.12 2.02 1w2dA1 VAL 403 HG13 -0.98 0.01 -0.16 -0.04 0.97 -0.20 1w2dA1 VAL 403 HG23 0.10 0.00 -0.37 -0.04 0.95 0.64 1w2dA1 HIS 404 H -0.16 0.59 0.35 -0.55 8.41 8.65 1w2dA1 HIS 404 HA 0.23 0.28 0.55 -0.75 4.63 4.94 1w2dA1 HIS 404 HB2 -0.06 0.08 0.24 -0.04 3.26 3.48 1w2dA1 HIS 404 HB3 -0.14 -0.04 0.05 -0.04 3.20 3.03 1w2dA1 HIS 404 HD2 -0.07 0.06 -0.17 -0.04 6.97 6.74 1w2dA1 HIS 404 HE1 -1.36 0.20 -0.22 -0.04 7.75 6.33 1w2dA1 ASP 405 H 0.27 0.45 0.23 -0.55 8.40 8.81 1w2dA1 ASP 405 HA 0.09 0.26 0.56 -0.75 4.63 4.78 1w2dA1 ASP 405 HB2 0.15 0.32 0.11 -0.04 2.71 3.26 1w2dA1 ASP 405 HB3 0.28 0.05 -0.29 -0.04 2.70 2.70 1w2dA1 HIS 406 H 0.20 0.37 0.23 -0.55 8.41 8.66 1w2dA1 HIS 406 HA -0.04 0.15 0.39 -0.75 4.63 4.38 1w2dA1 HIS 406 HB2 -0.06 0.02 0.19 -0.04 3.26 3.37 1w2dA1 HIS 406 HB3 -0.02 0.04 0.17 -0.04 3.20 3.35 1w2dA1 HIS 406 HD2 -0.06 0.00 -0.09 -0.04 6.97 6.77 1w2dA1 HIS 406 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.67 1w2dA1 CYS 407 H -0.44 0.01 -0.27 -0.55 8.50 7.26 1w2dA1 CYS 407 HA -0.52 0.21 0.76 -0.75 4.58 4.27 1w2dA1 CYS 407 HB2 -0.24 -0.08 0.04 -0.04 2.97 2.65 1w2dA1 CYS 407 HB3 -0.20 0.06 0.17 -0.04 2.97 2.95 1w2dA1 HIS 408 H -0.22 0.43 -0.37 -0.55 8.41 7.70 1w2dA1 HIS 408 HA -0.03 0.07 0.25 -0.75 4.63 4.16 1w2dA1 HIS 408 HB2 -0.05 0.18 0.12 -0.04 3.26 3.47 1w2dA1 HIS 408 HB3 -0.05 -0.14 0.06 -0.04 3.20 3.03 1w2dA1 HIS 408 HD2 -0.03 0.05 -0.12 -0.04 6.97 6.82 1w2dA1 HIS 408 HE1 0.00 0.01 0.03 -0.04 7.75 7.74 1w2dA1 ARG 409 H -0.01 -0.09 -0.48 -0.55 8.46 7.33 1w2dA1 ARG 409 HA 0.01 0.10 0.54 -0.75 4.34 4.24 1w2dA1 ARG 409 HB2 -0.12 0.05 0.01 -0.04 1.90 1.81 1w2dA1 ARG 409 HB3 -0.02 -0.16 0.04 -0.04 1.80 1.61 1w2dA1 ARG 409 HG2 -0.50 0.03 -0.24 -0.04 1.67 0.91 1w2dA1 ARG 409 HG3 -0.22 0.03 -0.01 -0.04 1.67 1.43 1w2dA1 ARG 409 HD2 -0.37 -0.01 -0.02 -0.04 3.22 2.78 1w2dA1 ARG 409 HD3 -1.26 -0.06 -0.23 -0.04 3.22 1.63 1w2dA1 ALA 410 H 0.08 0.25 0.21 -0.55 8.40 8.39 1w2dA1 ALA 410 HA 0.31 0.33 0.90 -0.75 4.34 5.12 1w2dA1 ALA 410 HB3 -0.29 -0.02 0.01 -0.04 1.41 1.07 1w2dA1 GLY 411 H 0.43 0.70 0.39 -0.55 8.43 9.40 1w2dA1 GLY 411 HA2 -0.20 0.13 0.70 -0.51 4.01 4.13 1w2dA1 GLY 411 HA3 -0.26 0.04 0.31 -0.51 4.01 3.59 1w2dA1 VAL 412 H -0.88 0.33 0.21 -0.55 8.24 7.35 1w2dA1 VAL 412 HA -0.19 0.42 0.91 -0.75 4.13 4.52 1w2dA1 VAL 412 HB -0.42 -0.02 -0.03 -0.04 2.12 1.62 1w2dA1 VAL 412 HG13 -0.79 -0.01 -0.20 -0.04 0.97 -0.08 1w2dA1 VAL 412 HG23 -0.34 -0.00 -0.23 -0.04 0.95 0.35 1w2dA1 TRP 413 H 0.17 0.43 0.27 -0.55 7.97 8.29 1w2dA1 TRP 413 HA -0.03 0.28 0.84 -0.75 4.62 4.95 1w2dA1 TRP 413 HB2 0.00 -0.11 -0.09 -0.04 3.23 2.98 1w2dA1 TRP 413 HB3 0.02 0.11 -0.10 -0.04 3.23 3.22 1w2dA1 TRP 413 HD1 0.02 0.01 -0.58 -0.04 7.22 6.63 1w2dA1 TRP 413 HE1 0.04 0.03 -0.10 -0.04 10.20 10.13 1w2dA1 TRP 413 HE3 0.02 0.07 -0.24 -0.04 7.59 7.40 1w2dA1 TRP 413 HZ2 0.11 0.01 -0.07 -0.04 7.44 7.45 1w2dA1 TRP 413 HZ3 0.11 0.02 -0.21 -0.04 7.13 7.01 1w2dA1 TRP 413 HH2 0.43 0.03 -0.10 -0.04 7.19 7.51 1w2dA1 LEU 414 H 0.19 0.77 0.41 -0.55 8.37 9.20 1w2dA1 LEU 414 HA 0.09 0.21 0.90 -0.75 4.35 4.80 1w2dA1 LEU 414 HB2 0.25 0.04 0.13 -0.04 1.64 2.02 1w2dA1 LEU 414 HB3 0.26 -0.03 -0.01 -0.04 1.64 1.82 1w2dA1 LEU 414 HG 0.17 -0.01 -0.01 -0.04 1.64 1.75 1w2dA1 LEU 414 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1w2dA1 LEU 414 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 1w2dA1 ILE 415 H -0.07 0.66 0.40 -0.55 8.25 8.69 1w2dA1 ILE 415 HA -0.11 0.16 0.74 -0.75 4.18 4.21 1w2dA1 ILE 415 HB -0.02 -0.10 0.05 -0.04 1.89 1.78 1w2dA1 ILE 415 HG12 -0.00 0.06 -0.13 -0.04 1.49 1.38 1w2dA1 ILE 415 HG13 -0.06 -0.04 -0.29 -0.04 1.21 0.77 1w2dA1 ILE 415 HG23 0.05 0.03 -0.29 -0.04 0.93 0.68 1w2dA1 ILE 415 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.71 1w2dA1 ASP 416 H -0.25 0.12 0.10 -0.55 8.40 7.83 1w2dA1 ASP 416 HA -0.15 -0.04 0.41 -0.75 4.63 4.10 1w2dA1 ASP 416 HB2 -0.07 -0.01 -0.05 -0.04 2.71 2.54 1w2dA1 ASP 416 HB3 -0.14 0.15 0.41 -0.04 2.70 3.08 1w2dA1 PHE 417 H -0.05 0.12 0.06 -0.55 8.34 7.91 1w2dA1 PHE 417 HA 0.07 0.26 0.68 -0.75 4.62 4.88 1w2dA1 PHE 417 HB2 -0.03 -0.02 0.09 -0.04 3.15 3.16 1w2dA1 PHE 417 HB3 0.06 0.06 0.11 -0.04 3.06 3.25 1w2dA1 PHE 417 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.13 1w2dA1 PHE 417 HE2 -0.01 0.06 -0.15 -0.04 7.38 7.24 1w2dA1 PHE 417 HZ -0.02 0.12 -0.30 -0.04 7.32 7.08 1w2dA1 GLY 418 H 0.02 0.16 -0.35 -0.55 8.43 7.71 1w2dA1 GLY 418 HA2 0.07 -0.06 0.41 -0.51 4.01 3.92 1w2dA1 GLY 418 HA3 0.04 0.07 0.26 -0.51 4.01 3.87 1w2dA1 LYS 419 H 0.07 0.24 -0.27 -0.55 8.42 7.90 1w2dA1 LYS 419 HA 0.07 0.17 0.79 -0.75 4.32 4.59 1w2dA1 LYS 419 HB2 0.04 0.22 -0.06 -0.04 1.87 2.03 1w2dA1 LYS 419 HB3 0.04 -0.12 0.10 -0.04 1.79 1.77 1w2dA1 LYS 419 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.39 1w2dA1 LYS 419 HG3 0.04 0.01 -0.42 -0.04 1.46 1.04 1w2dA1 LYS 419 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1w2dA1 LYS 419 HD3 0.03 0.07 -0.09 -0.04 1.68 1.66 1w2dA1 LYS 419 HE2 0.02 0.10 -0.13 -0.04 2.99 2.94 1w2dA1 LYS 419 HE3 0.04 -0.21 0.01 -0.04 2.99 2.79 1w2dA1 THR 420 H 0.17 0.25 -0.34 -0.55 8.28 7.81 1w2dA1 THR 420 HA 0.17 0.27 0.95 -0.75 4.39 5.02 1w2dA1 THR 420 HB 0.35 0.06 0.10 -0.04 4.32 4.79 1w2dA1 THR 420 HG23 0.32 0.01 -0.27 -0.04 1.22 1.24 1w2dA1 THR 421 H 0.13 0.49 0.27 -0.55 8.28 8.62 1w2dA1 THR 421 HA 0.15 0.17 0.82 -0.75 4.39 4.78 1w2dA1 THR 421 HB 0.02 0.03 -0.00 -0.04 4.32 4.33 1w2dA1 THR 421 HG23 0.06 0.03 -0.34 -0.04 1.22 0.93 1w2dA1 PRO 422 HA -0.61 0.24 0.62 -0.51 4.44 4.19 1w2dA1 PRO 422 HB2 -0.15 0.09 -0.00 -0.04 2.28 2.17 1w2dA1 PRO 422 HB3 -0.28 0.04 0.14 -0.04 2.02 1.87 1w2dA1 PRO 422 HG2 -0.17 -0.01 0.07 -0.04 2.03 1.89 1w2dA1 PRO 422 HG3 -0.09 0.02 0.08 -0.04 2.03 2.00 1w2dA1 PRO 422 HD2 -0.06 0.04 0.21 -0.04 3.68 3.82 1w2dA1 PRO 422 HD3 0.14 0.16 0.23 -0.04 3.65 4.14 1w2dA1 LEU 423 H -0.27 0.60 0.30 -0.55 8.37 8.45 1w2dA1 LEU 423 HA -0.08 0.05 0.70 -0.75 4.35 4.27 1w2dA1 LEU 423 HB2 -0.12 0.18 0.03 -0.04 1.64 1.69 1w2dA1 LEU 423 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 1w2dA1 LEU 423 HG -0.15 -0.01 -0.32 -0.04 1.64 1.12 1w2dA1 LEU 423 HD13 -0.13 0.03 -0.24 -0.04 0.93 0.55 1w2dA1 LEU 423 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 1w2dA1 PRO 424 HA -0.04 0.01 0.55 -0.51 4.44 4.45 1w2dA1 PRO 424 HB2 -0.03 0.06 -0.05 -0.04 2.28 2.22 1w2dA1 PRO 424 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.03 1w2dA1 PRO 424 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1w2dA1 PRO 424 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1w2dA1 PRO 424 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 1w2dA1 PRO 424 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 1w2dA1 ASP 425 H -0.03 0.05 0.12 -0.55 8.40 7.99 1w2dA1 ASP 425 HA -0.03 -0.00 0.29 -0.75 4.63 4.14 1w2dA1 ASP 425 HB2 -0.02 0.02 0.04 -0.04 2.71 2.71 1w2dA1 ASP 425 HB3 -0.02 -0.02 0.15 -0.04 2.70 2.78 1w2dA1 GLY 426 H -0.03 0.12 0.12 -0.55 8.43 8.08 1w2dA1 GLY 426 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.78 1w2dA1 GLY 426 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.77 1w2dA1 GLN 427 H -0.05 0.33 -0.26 -0.55 8.47 7.95 1w2dA1 GLN 427 HA -0.04 0.06 0.75 -0.75 4.36 4.37 1w2dA1 GLN 427 HB2 -0.04 0.07 -0.09 -0.04 2.15 2.05 1w2dA1 GLN 427 HB3 -0.06 -0.00 0.01 -0.04 2.02 1.93 1w2dA1 GLN 427 HG2 -0.05 0.01 0.06 -0.04 2.40 2.38 1w2dA1 GLN 427 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 1w2dA1 GLN 427 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1w2dA1 GLN 427 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 1w2dA1 ILE 428 H -0.05 0.20 0.22 -0.55 8.25 8.06 1w2dA1 ILE 428 HA -0.10 0.30 0.87 -0.75 4.18 4.49 1w2dA1 ILE 428 HB -0.05 0.12 0.14 -0.04 1.89 2.06 1w2dA1 ILE 428 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 1w2dA1 ILE 428 HG13 -0.05 -0.06 -0.34 -0.04 1.21 0.72 1w2dA1 ILE 428 HG23 -0.04 -0.00 -0.37 -0.04 0.93 0.47 1w2dA1 ILE 428 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1w2dA1 LEU 429 H -0.20 0.46 0.29 -0.55 8.37 8.37 1w2dA1 LEU 429 HA -0.17 0.14 0.88 -0.75 4.35 4.45 1w2dA1 LEU 429 HB2 -0.90 0.16 0.10 -0.04 1.64 0.96 1w2dA1 LEU 429 HB3 -0.51 -0.35 0.16 -0.04 1.64 0.90 1w2dA1 LEU 429 HG -0.21 0.05 -0.21 -0.04 1.64 1.23 1w2dA1 LEU 429 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.68 1w2dA1 LEU 429 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1w2dA1 ASP 430 H -0.12 0.08 0.22 -0.55 8.40 8.03 1w2dA1 ASP 430 HA -0.00 0.37 0.96 -0.75 4.63 5.20 1w2dA1 ASP 430 HB2 0.03 0.09 0.17 -0.04 2.71 2.96 1w2dA1 ASP 430 HB3 -0.01 0.10 0.10 -0.04 2.70 2.85 1w2dA1 HIS 431 H -0.21 0.06 0.10 -0.55 8.41 7.82 1w2dA1 HIS 431 HA 0.04 -0.16 0.37 -0.75 4.63 4.12 1w2dA1 HIS 431 HB2 0.13 0.35 -0.25 -0.04 3.26 3.45 1w2dA1 HIS 431 HB3 0.23 -0.26 0.20 -0.04 3.20 3.33 1w2dA1 HIS 431 HD2 -0.41 0.12 -0.27 -0.04 6.97 6.36 1w2dA1 HIS 431 HE1 -0.39 0.11 0.25 -0.04 7.75 7.68 1w2dA1 ARG 432 H 0.08 -0.09 -0.47 -0.55 8.46 7.43 1w2dA1 ARG 432 HA 0.12 0.04 0.92 -0.75 4.34 4.67 1w2dA1 ARG 432 HB2 0.07 -0.01 -0.04 -0.04 1.90 1.88 1w2dA1 ARG 432 HB3 0.07 0.05 -0.06 -0.04 1.80 1.82 1w2dA1 ARG 432 HG2 0.14 -0.09 -0.30 -0.04 1.67 1.38 1w2dA1 ARG 432 HG3 0.12 0.20 -0.14 -0.04 1.67 1.81 1w2dA1 ARG 432 HD2 0.07 0.02 -0.06 -0.04 3.22 3.21 1w2dA1 ARG 432 HD3 0.07 -0.00 -0.08 -0.04 3.22 3.17 1w2dA1 ARG 433 H 0.05 -0.15 0.07 -0.55 8.46 7.88 1w2dA1 ARG 433 HA 0.04 0.17 0.36 -0.75 4.34 4.16 1w2dA1 ARG 433 HB2 0.02 0.11 0.10 -0.04 1.90 2.08 1w2dA1 ARG 433 HB3 0.02 -0.04 0.12 -0.04 1.80 1.86 1w2dA1 ARG 433 HG2 0.02 -0.30 0.08 -0.04 1.67 1.43 1w2dA1 ARG 433 HG3 0.03 0.29 -0.26 -0.04 1.67 1.68 1w2dA1 ARG 433 HD2 -0.02 -0.11 0.07 -0.04 3.22 3.12 1w2dA1 ARG 433 HD3 -0.01 0.08 0.01 -0.04 3.22 3.26 1w2dA1 PRO 434 HA 0.10 0.03 0.47 -0.51 4.44 4.53 1w2dA1 PRO 434 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.20 1w2dA1 PRO 434 HB3 0.04 0.10 0.04 -0.04 2.02 2.16 1w2dA1 PRO 434 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1w2dA1 PRO 434 HG3 0.04 0.11 0.10 -0.04 2.03 2.23 1w2dA1 PRO 434 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1w2dA1 PRO 434 HD3 0.04 0.19 0.20 -0.04 3.65 4.03 1w2dA1 TRP 435 H 0.27 0.15 0.08 -0.55 7.97 7.93 1w2dA1 TRP 435 HA -0.01 -0.02 0.58 -0.75 4.62 4.41 1w2dA1 TRP 435 HB2 -0.02 0.14 -0.07 -0.04 3.23 3.24 1w2dA1 TRP 435 HB3 -0.01 0.02 0.04 -0.04 3.23 3.24 1w2dA1 TRP 435 HD1 -0.03 -0.16 -0.03 -0.04 7.22 6.96 1w2dA1 TRP 435 HE1 -0.01 -0.15 -0.13 -0.04 10.20 9.88 1w2dA1 TRP 435 HE3 0.02 0.08 -0.09 -0.04 7.59 7.56 1w2dA1 TRP 435 HZ2 0.09 -0.06 -0.02 -0.04 7.44 7.41 1w2dA1 TRP 435 HZ3 0.12 0.05 -0.05 -0.04 7.13 7.22 1w2dA1 TRP 435 HH2 0.17 0.01 -0.04 -0.04 7.19 7.30 1w2dA1 GLU 436 H -0.42 0.17 0.13 -0.55 8.60 7.93 1w2dA1 GLU 436 HA -0.92 0.13 0.49 -0.75 4.29 3.23 1w2dA1 GLU 436 HB2 -0.25 -0.04 0.08 -0.04 2.09 1.84 1w2dA1 GLU 436 HB3 -0.31 0.07 0.01 -0.04 1.99 1.72 1w2dA1 GLU 436 HG2 -0.19 0.01 0.00 -0.04 2.34 2.12 1w2dA1 GLU 436 HG3 -0.23 0.15 -0.25 -0.04 2.34 1.97 1w2dA1 GLU 437 H -1.11 0.18 0.05 -0.55 8.60 7.17 1w2dA1 GLU 437 HA 0.06 -0.08 0.36 -0.75 4.29 3.88 1w2dA1 GLU 437 HB2 -0.22 0.02 0.13 -0.04 2.09 1.98 1w2dA1 GLU 437 HB3 -0.13 0.07 0.09 -0.04 1.99 1.97 1w2dA1 GLU 437 HG2 0.11 0.03 -0.05 -0.04 2.34 2.39 1w2dA1 GLU 437 HG3 0.38 -0.06 0.07 -0.04 2.34 2.68 1w2dA1 GLY 438 H 0.13 0.03 0.14 -0.55 8.43 8.18 1w2dA1 GLY 438 HA2 0.03 0.01 0.44 -0.51 4.01 3.98 1w2dA1 GLY 438 HA3 -0.03 0.25 0.85 -0.51 4.01 4.57 1w2dA1 ASN 439 H -0.06 0.70 0.03 -0.55 8.53 8.66 1w2dA1 ASN 439 HA 0.00 0.21 0.51 -0.75 4.76 4.73 1w2dA1 ASN 439 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 1w2dA1 ASN 439 HB3 -0.05 0.06 0.09 -0.04 2.79 2.84 1w2dA1 ASN 439 HD21 -0.05 0.25 0.18 -0.04 7.03 7.37 1w2dA1 ASN 439 HD22 -0.06 0.05 0.05 -0.04 7.74 7.74 1w2dA1 ARG 440 H 0.26 0.02 -0.10 -0.55 8.46 8.08 1w2dA1 ARG 440 HA 0.18 -0.06 0.24 -0.75 4.34 3.94 1w2dA1 ARG 440 HB2 0.01 0.26 -0.09 -0.04 1.90 2.03 1w2dA1 ARG 440 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 1w2dA1 ARG 440 HG2 0.08 -0.15 -0.05 -0.04 1.67 1.51 1w2dA1 ARG 440 HG3 0.05 0.16 -0.29 -0.04 1.67 1.55 1w2dA1 ARG 440 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.15 1w2dA1 ARG 440 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.22 1w2dA1 GLU 441 H 0.31 -0.06 -0.37 -0.55 8.60 7.94 1w2dA1 GLU 441 HA -0.01 0.04 0.34 -0.75 4.29 3.91 1w2dA1 GLU 441 HB2 0.20 -0.04 -0.03 -0.04 2.09 2.18 1w2dA1 GLU 441 HB3 0.10 0.02 -0.08 -0.04 1.99 1.99 1w2dA1 GLU 441 HG2 0.02 0.17 -0.06 -0.04 2.34 2.42 1w2dA1 GLU 441 HG3 0.03 0.12 -0.04 -0.04 2.34 2.41 1w2dA1 ASP 442 H 0.07 -0.00 0.24 -0.55 8.40 8.15 1w2dA1 ASP 442 HA -0.03 0.25 0.93 -0.75 4.63 5.03 1w2dA1 ASP 442 HB2 0.12 0.19 0.19 -0.04 2.71 3.17 1w2dA1 ASP 442 HB3 0.05 0.07 -0.07 -0.04 2.70 2.71 1w2dA1 GLY 443 H 0.13 0.02 -0.03 -0.55 8.43 8.01 1w2dA1 GLY 443 HA2 0.14 0.10 0.09 -0.51 4.01 3.82 1w2dA1 GLY 443 HA3 0.10 0.12 0.44 -0.51 4.01 4.16 1w2dA1 TYR 444 H 0.35 -0.05 -0.27 -0.55 8.29 7.77 1w2dA1 TYR 444 HA 0.13 0.11 0.35 -0.75 4.56 4.40 1w2dA1 TYR 444 HB2 0.20 0.06 0.10 -0.04 3.06 3.37 1w2dA1 TYR 444 HB3 0.30 -0.02 0.10 -0.04 2.98 3.32 1w2dA1 TYR 444 HD2 0.12 0.07 -0.27 -0.04 7.15 7.03 1w2dA1 TYR 444 HE2 0.00 0.00 -0.12 -0.04 6.85 6.69 1w2dA1 LEU 445 H 0.37 0.41 0.04 -0.55 8.37 8.64 1w2dA1 LEU 445 HA 0.25 0.04 0.56 -0.75 4.35 4.45 1w2dA1 LEU 445 HB2 0.28 0.10 -0.03 -0.04 1.64 1.95 1w2dA1 LEU 445 HB3 0.17 0.00 -0.04 -0.04 1.64 1.74 1w2dA1 LEU 445 HG 0.42 -0.08 -0.06 -0.04 1.64 1.88 1w2dA1 LEU 445 HD13 0.28 0.04 -0.08 -0.04 0.93 1.12 1w2dA1 LEU 445 HD23 0.08 0.00 -0.02 -0.04 0.89 0.91 1w2dA1 LEU 446 H 0.15 0.21 -0.02 -0.55 8.37 8.17 1w2dA1 LEU 446 HA 0.09 0.01 0.62 -0.75 4.35 4.31 1w2dA1 LEU 446 HB2 0.09 0.03 0.18 -0.04 1.64 1.89 1w2dA1 LEU 446 HB3 0.10 0.08 0.16 -0.04 1.64 1.94 1w2dA1 LEU 446 HG 0.08 0.14 -0.42 -0.04 1.64 1.40 1w2dA1 LEU 446 HD13 0.06 -0.01 0.04 -0.04 0.93 0.97 1w2dA1 LEU 446 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1w2dA1 GLY 447 H 0.08 0.46 -0.16 -0.55 8.43 8.27 1w2dA1 GLY 447 HA2 0.23 0.34 0.40 -0.51 4.01 4.47 1w2dA1 GLY 447 HA3 0.06 0.22 0.30 -0.51 4.01 4.08 1w2dA1 LEU 448 H 0.02 0.41 -0.02 -0.55 8.37 8.23 1w2dA1 LEU 448 HA -0.10 -0.02 0.32 -0.75 4.35 3.80 1w2dA1 LEU 448 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 1w2dA1 LEU 448 HB3 0.08 0.04 0.15 -0.04 1.64 1.87 1w2dA1 LEU 448 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 1w2dA1 LEU 448 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1w2dA1 LEU 448 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1w2dA1 ASP 449 H 0.04 0.68 -0.14 -0.55 8.40 8.44 1w2dA1 ASP 449 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 1w2dA1 ASP 449 HB2 0.05 0.16 0.22 -0.04 2.71 3.10 1w2dA1 ASP 449 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.61 1w2dA1 ASN 450 H 0.06 0.68 -0.10 -0.55 8.53 8.62 1w2dA1 ASN 450 HA 0.04 -0.05 0.44 -0.75 4.76 4.44 1w2dA1 ASN 450 HB2 0.25 0.30 0.19 -0.04 2.88 3.58 1w2dA1 ASN 450 HB3 0.24 -0.15 0.02 -0.04 2.79 2.85 1w2dA1 ASN 450 HD21 0.07 -0.08 0.06 -0.04 7.03 7.04 1w2dA1 ASN 450 HD22 0.12 0.67 0.15 -0.04 7.74 8.64 1w2dA1 LEU 451 H -0.15 0.73 -0.12 -0.55 8.37 8.28 1w2dA1 LEU 451 HA -0.40 -0.04 0.45 -0.75 4.35 3.60 1w2dA1 LEU 451 HB2 -0.81 0.10 0.04 -0.04 1.64 0.93 1w2dA1 LEU 451 HB3 -0.27 0.11 0.11 -0.04 1.64 1.55 1w2dA1 LEU 451 HG -0.23 -0.02 -0.22 -0.04 1.64 1.13 1w2dA1 LEU 451 HD13 -0.70 -0.03 -0.06 -0.04 0.93 0.10 1w2dA1 LEU 451 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.58 1w2dA1 ILE 452 H -0.11 0.74 -0.06 -0.55 8.25 8.27 1w2dA1 ILE 452 HA -0.10 -0.03 0.49 -0.75 4.18 3.79 1w2dA1 ILE 452 HB -0.04 0.17 0.17 -0.04 1.89 2.15 1w2dA1 ILE 452 HG12 -0.05 -0.06 -0.05 -0.04 1.49 1.29 1w2dA1 ILE 452 HG13 -0.07 -0.01 0.01 -0.04 1.21 1.09 1w2dA1 ILE 452 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1w2dA1 ILE 452 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.65 1w2dA1 GLY 453 H -0.04 0.59 -0.14 -0.55 8.43 8.29 1w2dA1 GLY 453 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.73 1w2dA1 GLY 453 HA3 -0.01 0.09 0.32 -0.51 4.01 3.89 1w2dA1 ILE 454 H -0.07 0.52 -0.23 -0.55 8.25 7.92 1w2dA1 ILE 454 HA -0.02 -0.01 0.36 -0.75 4.18 3.76 1w2dA1 ILE 454 HB -0.10 0.15 0.14 -0.04 1.89 2.04 1w2dA1 ILE 454 HG12 0.05 -0.08 0.02 -0.04 1.49 1.44 1w2dA1 ILE 454 HG13 0.04 0.05 0.03 -0.04 1.21 1.29 1w2dA1 ILE 454 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1w2dA1 ILE 454 HD13 0.24 -0.02 -0.07 -0.04 0.88 1.00 1w2dA1 LEU 455 H -0.20 0.61 -0.05 -0.55 8.37 8.19 1w2dA1 LEU 455 HA -0.16 -0.02 0.57 -0.75 4.35 3.99 1w2dA1 LEU 455 HB2 -0.18 0.15 0.16 -0.04 1.64 1.73 1w2dA1 LEU 455 HB3 -0.09 -0.02 -0.03 -0.04 1.64 1.45 1w2dA1 LEU 455 HG -0.31 -0.05 0.00 -0.04 1.64 1.25 1w2dA1 LEU 455 HD13 -1.06 0.02 -0.07 -0.04 0.93 -0.22 1w2dA1 LEU 455 HD23 -0.25 -0.01 -0.10 -0.04 0.89 0.50 1w2dA1 ALA 456 H -0.06 0.74 -0.08 -0.55 8.40 8.45 1w2dA1 ALA 456 HA -0.03 0.00 0.36 -0.75 4.34 3.93 1w2dA1 ALA 456 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1w2dA1 SER 457 H -0.03 0.46 -0.30 -0.55 8.46 8.04 1w2dA1 SER 457 HA -0.01 0.01 0.39 -0.75 4.49 4.13 1w2dA1 SER 457 HB2 -0.01 0.15 0.22 -0.04 3.95 4.27 1w2dA1 SER 457 HB3 0.00 -0.09 -0.04 -0.04 3.93 3.76 1w2dA1 LEU 458 H -0.03 0.64 -0.04 -0.55 8.37 8.40 1w2dA1 LEU 458 HA 0.01 -0.03 0.41 -0.75 4.35 3.99 1w2dA1 LEU 458 HB2 -0.00 0.00 0.12 -0.04 1.64 1.72 1w2dA1 LEU 458 HB3 -0.02 0.14 0.14 -0.04 1.64 1.86 1w2dA1 LEU 458 HG 0.03 0.02 -0.19 -0.04 1.64 1.45 1w2dA1 LEU 458 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1w2dA1 LEU 458 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 1w2dA1 ALA 459 H -0.02 0.47 -0.33 -0.55 8.40 7.97 1w2dA1 ALA 459 HA -0.00 -0.00 0.29 -0.75 4.34 3.87 1w2dA1 ALA 459 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1w2dA1 GLU 460 H -0.01 0.33 -0.44 -0.55 8.60 7.93 1w2dA1 GLU 460 HA -0.01 0.10 0.79 -0.75 4.29 4.42 1w2dA1 GLU 460 HB2 -0.00 0.11 0.07 -0.04 2.09 2.22 1w2dA1 GLU 460 HB3 -0.00 -0.10 0.13 -0.04 1.99 1.97 1w2dA1 GLU 460 HG2 -0.01 0.26 0.03 -0.04 2.34 2.58 1w2dA1 GLU 460 HG3 -0.01 -0.09 0.00 -0.04 2.34 2.21 1w2dA1 ARG 461 H 0.00 0.44 -0.35 -0.55 8.46 8.00 1w2dA1 ARG 461 HA 0.00 0.05 0.32 -0.75 4.34 3.97 1w2dA1 ARG 461 HB2 0.01 0.15 0.11 -0.04 1.90 2.13 1w2dA1 ARG 461 HB3 0.01 -0.08 0.06 -0.04 1.80 1.74 1w2dA1 ARG 461 HG2 0.01 0.26 0.05 -0.04 1.67 1.94 1w2dA1 ARG 461 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 1w2dA1 ARG 461 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1w2dA1 ARG 461 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16