============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 36 1.000 54.847 33.075 77.215 -99.200 -91.000 TRP 41 1.040 42.533 40.607 72.785 -99.200 -91.000 TRP6 41 1.020 41.887 40.961 75.030 -99.200 -91.000 HIS 47 0.900 41.645 55.004 75.949 -99.200 -91.000 PHE 48 1.000 45.630 45.959 80.046 -99.200 -91.000 TRP 64 1.040 44.768 33.115 84.371 -99.200 -91.000 TRP6 64 1.020 44.602 30.925 83.486 -99.200 -91.000 PHE 72 1.000 38.851 26.699 75.396 -99.200 -91.000 HIS 74 0.900 34.299 33.773 67.819 -99.200 -91.000 HIS 90 0.900 41.038 19.721 64.782 -99.200 -91.000 HIS 92 0.900 34.748 13.509 70.077 -99.200 -91.000 HIS 97 0.900 32.260 12.982 78.994 -99.200 -91.000 PHE 105 1.000 35.851 19.231 75.788 -99.200 -91.000 PHE 135 1.000 39.053 47.889 79.537 -99.200 -91.000 TYR 156 0.840 28.806 46.865 80.224 -99.200 -91.000 TYR 162 0.840 30.447 45.902 65.904 -99.200 -91.000 HIS 165 0.900 26.788 50.603 63.213 -99.200 -91.000 TYR 167 0.840 25.274 41.272 64.020 -99.200 -91.000 PHE 174 1.000 24.755 45.741 75.103 -99.200 -91.000 HIS 194 0.900 37.465 20.259 87.011 -99.200 -91.000 PHE 196 1.000 44.098 27.355 91.617 -99.200 -91.000 PHE 197 1.000 42.238 16.464 91.806 -99.200 -91.000 PHE 198 1.000 43.325 18.077 85.911 -99.200 -91.000 PHE 209 1.000 52.296 34.400 80.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdkA1 ALA 231 HA 0.02 0.04 0.23 -0.75 4.34 3.87 1xdkA1 ALA 231 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1xdkA1 ASN 232 H 0.04 0.22 0.11 -0.55 8.53 8.35 1xdkA1 ASN 232 HA 0.07 0.05 0.47 -0.75 4.76 4.60 1xdkA1 ASN 232 HB2 0.07 0.01 0.15 -0.04 2.88 3.06 1xdkA1 ASN 232 HB3 0.06 0.05 0.04 -0.04 2.79 2.90 1xdkA1 ASN 232 HD21 0.10 -0.06 0.06 -0.04 7.03 7.09 1xdkA1 ASN 232 HD22 0.08 0.06 -0.00 -0.04 7.74 7.83 1xdkA1 GLU 233 H 0.04 0.08 -0.83 -0.55 8.60 7.35 1xdkA1 GLU 233 HA 0.04 0.11 0.48 -0.75 4.29 4.18 1xdkA1 GLU 233 HB2 0.03 0.11 0.00 -0.04 2.09 2.19 1xdkA1 GLU 233 HB3 0.03 0.02 -0.12 -0.04 1.99 1.88 1xdkA1 GLU 233 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.27 1xdkA1 GLU 233 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.25 1xdkA1 ASP 234 H 0.04 0.20 -0.05 -0.55 8.40 8.04 1xdkA1 ASP 234 HA 0.09 0.24 0.85 -0.75 4.63 5.06 1xdkA1 ASP 234 HB2 0.02 -0.05 0.04 -0.04 2.71 2.68 1xdkA1 ASP 234 HB3 0.02 0.02 0.01 -0.04 2.70 2.72 1xdkA1 MET 235 H 0.07 0.18 -0.36 -0.55 8.47 7.81 1xdkA1 MET 235 HA 0.11 0.23 0.68 -0.75 4.52 4.79 1xdkA1 MET 235 HB2 0.08 0.07 -0.11 -0.04 2.15 2.14 1xdkA1 MET 235 HB3 0.08 -0.15 0.19 -0.04 2.03 2.11 1xdkA1 MET 235 HG2 0.13 -0.04 -0.13 -0.04 2.63 2.54 1xdkA1 MET 235 HG3 0.09 -0.08 -0.04 -0.04 2.56 2.48 1xdkA1 MET 235 HE3 0.33 0.00 -0.03 -0.04 2.10 2.36 1xdkA1 PRO 236 HA 0.07 0.35 0.53 -0.51 4.44 4.88 1xdkA1 PRO 236 HB2 0.03 -0.15 0.05 -0.04 2.28 2.18 1xdkA1 PRO 236 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 1xdkA1 PRO 236 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 1xdkA1 PRO 236 HG3 0.04 0.18 -0.03 -0.04 2.03 2.18 1xdkA1 PRO 236 HD2 0.04 0.03 0.00 -0.04 3.68 3.71 1xdkA1 PRO 236 HD3 0.08 0.42 -0.19 -0.04 3.65 3.92 1xdkA1 VAL 237 H 0.12 0.26 0.30 -0.55 8.24 8.38 1xdkA1 VAL 237 HA 0.07 0.10 0.31 -0.75 4.13 3.86 1xdkA1 VAL 237 HB 0.21 -0.03 0.03 -0.04 2.12 2.28 1xdkA1 VAL 237 HG13 0.27 0.04 0.04 -0.04 0.97 1.29 1xdkA1 VAL 237 HG23 0.35 -0.18 0.18 -0.04 0.95 1.25 1xdkA1 GLU 238 H 0.18 0.16 0.03 -0.55 8.60 8.42 1xdkA1 GLU 238 HA 0.11 -0.02 0.32 -0.75 4.29 3.95 1xdkA1 GLU 238 HB2 0.07 0.07 -0.02 -0.04 2.09 2.16 1xdkA1 GLU 238 HB3 0.07 0.04 0.11 -0.04 1.99 2.17 1xdkA1 GLU 238 HG2 0.08 0.05 0.05 -0.04 2.34 2.48 1xdkA1 GLU 238 HG3 0.19 -0.06 0.10 -0.04 2.34 2.53 1xdkA1 LYS 239 H 0.05 0.50 -1.00 -0.55 8.42 7.42 1xdkA1 LYS 239 HA 0.01 0.07 0.69 -0.75 4.32 4.34 1xdkA1 LYS 239 HB2 0.02 -0.03 0.05 -0.04 1.87 1.86 1xdkA1 LYS 239 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 1xdkA1 LYS 239 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1xdkA1 LYS 239 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1xdkA1 LYS 239 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1xdkA1 LYS 239 HD3 -0.03 0.04 0.12 -0.04 1.68 1.77 1xdkA1 LYS 239 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xdkA1 LYS 239 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1xdkA1 ILE 240 H 0.01 0.95 0.25 -0.55 8.25 8.91 1xdkA1 ILE 240 HA -0.12 0.21 0.59 -0.75 4.18 4.11 1xdkA1 ILE 240 HB -0.01 -0.11 0.08 -0.04 1.89 1.81 1xdkA1 ILE 240 HG12 -0.05 0.03 0.01 -0.04 1.49 1.45 1xdkA1 ILE 240 HG13 -0.00 0.18 0.07 -0.04 1.21 1.42 1xdkA1 ILE 240 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1xdkA1 ILE 240 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.73 1xdkA1 LEU 241 H 0.03 0.19 -0.06 -0.55 8.37 7.98 1xdkA1 LEU 241 HA 0.06 0.06 0.43 -0.75 4.35 4.16 1xdkA1 LEU 241 HB2 0.06 -0.01 0.09 -0.04 1.64 1.75 1xdkA1 LEU 241 HB3 0.06 0.10 -0.04 -0.04 1.64 1.72 1xdkA1 LEU 241 HG 0.06 -0.05 -0.08 -0.04 1.64 1.53 1xdkA1 LEU 241 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 1xdkA1 LEU 241 HD23 0.07 -0.01 0.02 -0.04 0.89 0.93 1xdkA1 GLU 242 H 0.02 0.25 -0.50 -0.55 8.60 7.82 1xdkA1 GLU 242 HA 0.03 -0.01 0.35 -0.75 4.29 3.90 1xdkA1 GLU 242 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1xdkA1 GLU 242 HB3 -0.01 0.24 0.01 -0.04 1.99 2.19 1xdkA1 GLU 242 HG2 0.01 -0.03 0.14 -0.04 2.34 2.43 1xdkA1 GLU 242 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1xdkA1 ALA 243 H 0.01 0.41 -0.94 -0.55 8.40 7.33 1xdkA1 ALA 243 HA -0.01 0.11 0.74 -0.75 4.34 4.43 1xdkA1 ALA 243 HB3 -0.33 0.10 0.05 -0.04 1.41 1.19 1xdkA1 GLU 244 H 0.11 0.23 0.21 -0.55 8.60 8.60 1xdkA1 GLU 244 HA 0.41 0.07 0.44 -0.75 4.29 4.46 1xdkA1 GLU 244 HB2 0.15 -0.05 0.19 -0.04 2.09 2.34 1xdkA1 GLU 244 HB3 0.11 -0.05 0.21 -0.04 1.99 2.23 1xdkA1 GLU 244 HG2 0.07 0.06 0.10 -0.04 2.34 2.53 1xdkA1 GLU 244 HG3 0.09 0.00 0.03 -0.04 2.34 2.42 1xdkA1 LEU 245 H 0.09 0.65 0.19 -0.55 8.37 8.76 1xdkA1 LEU 245 HA 0.07 0.11 0.46 -0.75 4.35 4.24 1xdkA1 LEU 245 HB2 0.06 0.15 0.10 -0.04 1.64 1.91 1xdkA1 LEU 245 HB3 0.05 -0.00 -0.10 -0.04 1.64 1.55 1xdkA1 LEU 245 HG 0.05 -0.06 0.01 -0.04 1.64 1.60 1xdkA1 LEU 245 HD13 0.05 0.02 0.08 -0.04 0.93 1.04 1xdkA1 LEU 245 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 1xdkA1 ALA 246 H 0.07 0.17 -0.59 -0.55 8.40 7.50 1xdkA1 ALA 246 HA 0.05 -0.02 0.31 -0.75 4.34 3.93 1xdkA1 ALA 246 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1xdkA1 VAL 247 H 0.10 -0.05 -1.20 -0.55 8.24 6.54 1xdkA1 VAL 247 HA 0.08 0.05 0.70 -0.75 4.13 4.20 1xdkA1 VAL 247 HB 0.18 0.23 0.07 -0.04 2.12 2.55 1xdkA1 VAL 247 HG13 0.08 -0.01 0.11 -0.04 0.97 1.11 1xdkA1 VAL 247 HG23 0.18 -0.07 -0.11 -0.04 0.95 0.91 1xdkA1 GLU 248 H 0.07 0.08 0.15 -0.55 8.60 8.37 1xdkA1 GLU 248 HA 0.04 0.18 1.01 -0.75 4.29 4.77 1xdkA1 GLU 248 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.05 1xdkA1 GLU 248 HB3 0.07 0.01 0.05 -0.04 1.99 2.07 1xdkA1 GLU 248 HG2 0.04 0.21 -0.28 -0.04 2.34 2.27 1xdkA1 GLU 248 HG3 0.04 -0.07 -0.05 -0.04 2.34 2.22 1xdkA1 PRO 249 HA 0.03 0.09 0.13 -0.51 4.44 4.17 1xdkA1 PRO 249 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 1xdkA1 PRO 249 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 1xdkA1 PRO 249 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1xdkA1 PRO 249 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1xdkA1 PRO 249 HD2 0.03 0.15 0.32 -0.04 3.68 4.14 1xdkA1 PRO 249 HD3 0.03 0.18 0.01 -0.04 3.65 3.83 1xdkA1 ASN 267 H -0.02 0.13 -0.01 -0.55 8.53 8.08 1xdkA1 ASP 268 H -0.04 0.31 -0.35 -0.55 8.40 7.77 1xdkA1 ASP 268 HA -0.05 0.25 0.81 -0.75 4.63 4.89 1xdkA1 ASP 268 HB2 -0.05 0.13 -0.03 -0.04 2.71 2.71 1xdkA1 ASP 268 HB3 -0.06 0.04 0.06 -0.04 2.70 2.70 1xdkA1 PRO 269 HA -0.08 0.07 0.34 -0.51 4.44 4.27 1xdkA1 PRO 269 HB2 -0.12 0.01 0.03 -0.04 2.28 2.16 1xdkA1 PRO 269 HB3 -0.13 0.01 -0.07 -0.04 2.02 1.78 1xdkA1 PRO 269 HG2 -0.09 0.25 0.01 -0.04 2.03 2.16 1xdkA1 PRO 269 HG3 -0.08 0.02 0.01 -0.04 2.03 1.94 1xdkA1 PRO 269 HD2 -0.08 0.11 0.20 -0.04 3.68 3.87 1xdkA1 PRO 269 HD3 -0.06 0.26 0.20 -0.04 3.65 4.01 1xdkA1 VAL 270 H -0.15 0.21 -0.08 -0.55 8.24 7.68 1xdkA1 VAL 270 HA -0.14 0.06 0.39 -0.75 4.13 3.69 1xdkA1 VAL 270 HB -0.35 0.01 0.09 -0.04 2.12 1.83 1xdkA1 VAL 270 HG13 -0.62 0.03 -0.14 -0.04 0.97 0.20 1xdkA1 VAL 270 HG23 -0.40 0.02 0.03 -0.04 0.95 0.57 1xdkA1 THR 271 H -0.12 0.12 -0.23 -0.55 8.28 7.49 1xdkA1 THR 271 HA -0.07 0.08 0.23 -0.75 4.39 3.87 1xdkA1 THR 271 HB -0.04 0.12 0.12 -0.04 4.32 4.47 1xdkA1 THR 271 HG23 -0.08 -0.01 0.04 -0.04 1.22 1.13 1xdkA1 ASN 272 H -0.07 0.30 -0.58 -0.55 8.53 7.63 1xdkA1 ASN 272 HA -0.03 0.09 0.55 -0.75 4.76 4.62 1xdkA1 ASN 272 HB2 -0.05 0.09 0.10 -0.04 2.88 2.98 1xdkA1 ASN 272 HB3 -0.04 -0.07 -0.04 -0.04 2.79 2.60 1xdkA1 ASN 272 HD21 -0.03 -0.11 -0.19 -0.04 7.03 6.66 1xdkA1 ASN 272 HD22 -0.04 -0.02 -0.17 -0.04 7.74 7.48 1xdkA1 ILE 273 H -0.06 0.66 0.07 -0.55 8.25 8.37 1xdkA1 ILE 273 HA -0.07 -0.00 0.54 -0.75 4.18 3.89 1xdkA1 ILE 273 HB -0.05 0.13 0.23 -0.04 1.89 2.16 1xdkA1 ILE 273 HG12 -0.13 -0.03 -0.03 -0.04 1.49 1.25 1xdkA1 ILE 273 HG13 -0.07 0.03 -0.02 -0.04 1.21 1.11 1xdkA1 ILE 273 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1xdkA1 ILE 273 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1xdkA1 CYS 274 H -0.03 0.79 0.02 -0.55 8.50 8.73 1xdkA1 CYS 274 HA 0.03 0.01 0.31 -0.75 4.58 4.18 1xdkA1 CYS 274 HB2 -0.02 0.10 -0.01 -0.04 2.97 3.00 1xdkA1 CYS 274 HB3 0.01 -0.04 0.05 -0.04 2.97 2.95 1xdkA1 GLN 275 H -0.02 0.23 -0.84 -0.55 8.47 7.30 1xdkA1 GLN 275 HA 0.01 0.05 0.76 -0.75 4.36 4.42 1xdkA1 GLN 275 HB2 -0.01 0.11 0.20 -0.04 2.15 2.40 1xdkA1 GLN 275 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.92 1xdkA1 GLN 275 HG2 0.01 -0.09 0.03 -0.04 2.40 2.30 1xdkA1 GLN 275 HG3 -0.01 0.10 0.01 -0.04 2.39 2.45 1xdkA1 GLN 275 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1xdkA1 GLN 275 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 1xdkA1 ALA 276 H -0.01 0.61 0.08 -0.55 8.40 8.52 1xdkA1 ALA 276 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1xdkA1 ALA 276 HB3 -0.03 -0.02 0.17 -0.04 1.41 1.49 1xdkA1 ALA 277 H 0.00 0.43 -0.53 -0.55 8.40 7.75 1xdkA1 ALA 277 HA 0.03 0.06 0.37 -0.75 4.34 4.05 1xdkA1 ALA 277 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 1xdkA1 ASP 278 H -0.07 0.45 -0.03 -0.55 8.40 8.20 1xdkA1 ASP 278 HA -0.28 -0.07 0.30 -0.75 4.63 3.84 1xdkA1 ASP 278 HB2 -0.07 0.06 0.19 -0.04 2.71 2.86 1xdkA1 ASP 278 HB3 0.02 0.16 0.11 -0.04 2.70 2.95 1xdkA1 LYS 279 H 0.03 0.34 -0.97 -0.55 8.42 7.26 1xdkA1 LYS 279 HA 0.26 0.01 0.59 -0.75 4.32 4.43 1xdkA1 LYS 279 HB2 0.07 -0.01 0.04 -0.04 1.87 1.93 1xdkA1 LYS 279 HB3 0.05 0.09 0.15 -0.04 1.79 2.04 1xdkA1 LYS 279 HG2 0.08 0.03 -0.21 -0.04 1.46 1.32 1xdkA1 LYS 279 HG3 0.10 -0.05 0.00 -0.04 1.46 1.48 1xdkA1 LYS 279 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 1xdkA1 LYS 279 HD3 0.03 -0.04 -0.18 -0.04 1.68 1.46 1xdkA1 LYS 279 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1xdkA1 LYS 279 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1xdkA1 GLN 280 H 0.02 0.60 0.13 -0.55 8.47 8.67 1xdkA1 GLN 280 HA 0.05 -0.00 0.31 -0.75 4.36 3.96 1xdkA1 GLN 280 HB2 0.01 0.08 0.21 -0.04 2.15 2.40 1xdkA1 GLN 280 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 1xdkA1 GLN 280 HG2 0.03 0.13 0.17 -0.04 2.40 2.69 1xdkA1 GLN 280 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 1xdkA1 GLN 280 HE21 0.02 0.10 0.02 -0.04 6.97 7.07 1xdkA1 GLN 280 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1xdkA1 LEU 281 H -0.18 0.29 -0.56 -0.55 8.37 7.37 1xdkA1 LEU 281 HA -0.35 0.05 0.31 -0.75 4.35 3.61 1xdkA1 LEU 281 HB2 -0.77 0.05 0.03 -0.04 1.64 0.91 1xdkA1 LEU 281 HB3 -2.24 0.00 -0.07 -0.04 1.64 -0.71 1xdkA1 LEU 281 HG -0.68 0.01 -0.26 -0.04 1.64 0.68 1xdkA1 LEU 281 HD13 -1.35 -0.03 -0.23 -0.04 0.93 -0.72 1xdkA1 LEU 281 HD23 -0.87 0.02 -0.11 -0.04 0.89 -0.11 1xdkA1 PHE 282 H -0.10 0.24 -0.04 -0.55 8.34 7.89 1xdkA1 PHE 282 HA 0.37 -0.00 0.37 -0.75 4.62 4.60 1xdkA1 PHE 282 HB2 0.11 0.12 0.20 -0.04 3.15 3.54 1xdkA1 PHE 282 HB3 0.08 0.00 0.05 -0.04 3.06 3.15 1xdkA1 PHE 282 HD2 -0.00 0.10 0.15 -0.04 7.28 7.49 1xdkA1 PHE 282 HE2 -0.13 -0.02 0.06 -0.04 7.38 7.25 1xdkA1 PHE 282 HZ -0.04 -0.08 0.06 -0.04 7.32 7.21 1xdkA1 THR 283 H 0.26 0.27 -0.13 -0.55 8.28 8.14 1xdkA1 THR 283 HA 0.15 -0.01 0.27 -0.75 4.39 4.05 1xdkA1 THR 283 HB 0.10 -0.01 0.13 -0.04 4.32 4.51 1xdkA1 THR 283 HG23 0.12 -0.01 0.01 -0.04 1.22 1.30 1xdkA1 LEU 284 H 0.11 0.70 -0.90 -0.55 8.37 7.74 1xdkA1 LEU 284 HA 0.04 0.06 0.67 -0.75 4.35 4.37 1xdkA1 LEU 284 HB2 -0.07 0.08 0.11 -0.04 1.64 1.72 1xdkA1 LEU 284 HB3 -0.01 0.03 0.23 -0.04 1.64 1.84 1xdkA1 LEU 284 HG 0.05 -0.05 -0.24 -0.04 1.64 1.36 1xdkA1 LEU 284 HD13 -0.35 -0.01 -0.07 -0.04 0.93 0.46 1xdkA1 LEU 284 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 1xdkA1 VAL 285 H 0.14 0.42 0.23 -0.55 8.24 8.49 1xdkA1 VAL 285 HA 0.11 -0.00 0.34 -0.75 4.13 3.82 1xdkA1 VAL 285 HB 0.20 0.09 0.07 -0.04 2.12 2.44 1xdkA1 VAL 285 HG13 0.14 -0.01 0.02 -0.04 0.97 1.07 1xdkA1 VAL 285 HG23 0.28 0.01 0.02 -0.04 0.95 1.21 1xdkA1 GLU 286 H 0.16 0.17 -1.06 -0.55 8.60 7.33 1xdkA1 GLU 286 HA 0.10 0.05 0.52 -0.75 4.29 4.21 1xdkA1 GLU 286 HB2 0.12 -0.05 -0.04 -0.04 2.09 2.08 1xdkA1 GLU 286 HB3 0.15 0.12 0.05 -0.04 1.99 2.28 1xdkA1 GLU 286 HG2 0.10 0.08 -0.01 -0.04 2.34 2.46 1xdkA1 GLU 286 HG3 0.10 0.04 -0.25 -0.04 2.34 2.18 1xdkA1 TRP 287 H 0.28 0.33 0.01 -0.55 7.97 8.04 1xdkA1 TRP 287 HA -0.02 0.02 0.22 -0.75 4.62 4.09 1xdkA1 TRP 287 HB2 -0.02 0.12 0.12 -0.04 3.23 3.41 1xdkA1 TRP 287 HB3 -0.04 0.06 0.17 -0.04 3.23 3.37 1xdkA1 TRP 287 HD1 -0.03 0.19 -0.46 -0.04 7.22 6.88 1xdkA1 TRP 287 HE1 -0.07 -0.10 -0.11 -0.04 10.20 9.88 1xdkA1 TRP 287 HE3 -0.16 0.11 -0.28 -0.04 7.59 7.22 1xdkA1 TRP 287 HZ2 -0.14 0.01 -0.17 -0.04 7.44 7.10 1xdkA1 TRP 287 HZ3 -0.27 -0.02 -0.13 -0.04 7.13 6.67 1xdkA1 TRP 287 HH2 -0.23 0.12 -0.23 -0.04 7.19 6.81 1xdkA1 ALA 288 H 0.20 0.42 -0.82 -0.55 8.40 7.65 1xdkA1 ALA 288 HA -0.85 0.04 0.50 -0.75 4.34 3.27 1xdkA1 ALA 288 HB3 -0.52 -0.01 -0.04 -0.04 1.41 0.81 1xdkA1 LYS 289 H -0.01 0.42 0.05 -0.55 8.42 8.34 1xdkA1 LYS 289 HA 0.32 -0.04 0.33 -0.75 4.32 4.18 1xdkA1 LYS 289 HB2 0.13 0.27 0.31 -0.04 1.87 2.54 1xdkA1 LYS 289 HB3 0.07 0.01 0.08 -0.04 1.79 1.91 1xdkA1 LYS 289 HG2 0.09 -0.06 0.13 -0.04 1.46 1.59 1xdkA1 LYS 289 HG3 0.15 -0.03 0.10 -0.04 1.46 1.64 1xdkA1 LYS 289 HD2 0.07 -0.07 0.02 -0.04 1.69 1.67 1xdkA1 LYS 289 HD3 0.09 0.03 0.03 -0.04 1.68 1.78 1xdkA1 LYS 289 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.91 1xdkA1 LYS 289 HE3 0.06 0.09 -0.08 -0.04 2.99 3.02 1xdkA1 ARG 290 H -0.12 0.21 -1.28 -0.55 8.46 6.72 1xdkA1 ARG 290 HA -0.04 0.08 0.72 -0.75 4.34 4.34 1xdkA1 ARG 290 HB2 -0.14 0.10 -0.15 -0.04 1.90 1.67 1xdkA1 ARG 290 HB3 -0.06 -0.03 0.05 -0.04 1.80 1.72 1xdkA1 ARG 290 HG2 0.00 -0.03 -0.22 -0.04 1.67 1.38 1xdkA1 ARG 290 HG3 0.01 0.09 -0.45 -0.04 1.67 1.28 1xdkA1 ARG 290 HD2 0.06 -0.09 -0.41 -0.04 3.22 2.74 1xdkA1 ARG 290 HD3 0.02 0.05 -0.10 -0.04 3.22 3.15 1xdkA1 ILE 291 H -0.14 1.00 -0.02 -0.55 8.25 8.54 1xdkA1 ILE 291 HA -0.30 0.21 0.93 -0.75 4.18 4.26 1xdkA1 ILE 291 HB -0.57 0.26 0.35 -0.04 1.89 1.89 1xdkA1 ILE 291 HG12 -1.34 0.31 0.06 -0.04 1.49 0.49 1xdkA1 ILE 291 HG13 -1.59 -0.08 0.02 -0.04 1.21 -0.49 1xdkA1 ILE 291 HG23 -0.19 -0.09 -0.14 -0.04 0.93 0.47 1xdkA1 ILE 291 HD13 -0.43 -0.02 0.08 -0.04 0.88 0.46 1xdkA1 PRO 292 HA -0.14 -0.00 0.35 -0.51 4.44 4.13 1xdkA1 PRO 292 HB2 0.11 -0.02 0.21 -0.04 2.28 2.54 1xdkA1 PRO 292 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1xdkA1 PRO 292 HG2 -0.01 -0.00 -0.03 -0.04 2.03 1.95 1xdkA1 PRO 292 HG3 -0.05 0.08 0.02 -0.04 2.03 2.03 1xdkA1 PRO 292 HD2 -0.11 0.04 0.15 -0.04 3.68 3.72 1xdkA1 PRO 292 HD3 -0.15 0.36 0.29 -0.04 3.65 4.11 1xdkA1 HIS 293 H -0.09 0.19 0.27 -0.55 8.41 8.22 1xdkA1 HIS 293 HA 0.03 -0.07 0.41 -0.75 4.63 4.23 1xdkA1 HIS 293 HB2 0.04 0.36 0.55 -0.04 3.26 4.18 1xdkA1 HIS 293 HB3 -0.02 -0.11 0.12 -0.04 3.20 3.15 1xdkA1 HIS 293 HD2 0.02 0.23 -0.06 -0.04 6.97 7.11 1xdkA1 HIS 293 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.66 1xdkA1 PHE 294 H 0.33 0.44 -0.35 -0.55 8.34 8.20 1xdkA1 PHE 294 HA 0.32 -0.03 0.23 -0.75 4.62 4.38 1xdkA1 PHE 294 HB2 0.00 -0.04 0.00 -0.04 3.15 3.07 1xdkA1 PHE 294 HB3 -0.04 0.21 0.07 -0.04 3.06 3.26 1xdkA1 PHE 294 HD2 0.07 0.01 -0.30 -0.04 7.28 7.01 1xdkA1 PHE 294 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.33 1xdkA1 PHE 294 HZ 0.09 -0.03 0.01 -0.04 7.32 7.35 1xdkA1 SER 295 H 0.10 0.11 -0.40 -0.55 8.46 7.73 1xdkA1 SER 295 HA -0.02 0.05 0.38 -0.75 4.49 4.15 1xdkA1 SER 295 HB2 0.01 -0.15 0.05 -0.04 3.95 3.81 1xdkA1 SER 295 HB3 0.02 -0.01 0.03 -0.04 3.93 3.94 1xdkA1 GLU 296 H 0.00 0.02 -0.11 -0.55 8.60 7.97 1xdkA1 GLU 296 HA -0.02 -0.04 0.35 -0.75 4.29 3.82 1xdkA1 GLU 296 HB2 0.06 0.12 0.18 -0.04 2.09 2.41 1xdkA1 GLU 296 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1xdkA1 GLU 296 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1xdkA1 GLU 296 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1xdkA1 LEU 297 H -0.08 0.21 -0.14 -0.55 8.37 7.81 1xdkA1 LEU 297 HA -0.07 -0.11 0.31 -0.75 4.35 3.72 1xdkA1 LEU 297 HB2 -0.31 0.23 0.00 -0.04 1.64 1.53 1xdkA1 LEU 297 HB3 -0.10 -0.11 0.04 -0.04 1.64 1.43 1xdkA1 LEU 297 HG -0.07 0.10 -0.03 -0.04 1.64 1.60 1xdkA1 LEU 297 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1xdkA1 LEU 297 HD23 -0.08 -0.04 -0.07 -0.04 0.89 0.66 1xdkA1 PRO 298 HA -0.03 0.10 0.43 -0.51 4.44 4.43 1xdkA1 PRO 298 HB2 -0.01 -0.14 0.01 -0.04 2.28 2.09 1xdkA1 PRO 298 HB3 -0.01 -0.04 0.19 -0.04 2.02 2.11 1xdkA1 PRO 298 HG2 -0.02 0.15 0.16 -0.04 2.03 2.28 1xdkA1 PRO 298 HG3 -0.02 0.04 0.15 -0.04 2.03 2.15 1xdkA1 PRO 298 HD2 -0.04 0.07 0.16 -0.04 3.68 3.83 1xdkA1 PRO 298 HD3 -0.04 0.08 0.24 -0.04 3.65 3.88 1xdkA1 LEU 299 H -0.01 0.08 0.20 -0.55 8.37 8.09 1xdkA1 LEU 299 HA -0.00 0.30 0.66 -0.75 4.35 4.55 1xdkA1 LEU 299 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 1xdkA1 LEU 299 HB3 0.01 -0.16 0.30 -0.04 1.64 1.75 1xdkA1 LEU 299 HG 0.03 -0.03 -0.07 -0.04 1.64 1.52 1xdkA1 LEU 299 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1xdkA1 LEU 299 HD23 0.02 0.01 0.05 -0.04 0.89 0.92 1xdkA1 ASP 300 H 0.02 0.16 0.16 -0.55 8.40 8.19 1xdkA1 ASP 300 HA 0.04 0.07 0.32 -0.75 4.63 4.31 1xdkA1 ASP 300 HB2 0.02 0.01 0.01 -0.04 2.71 2.70 1xdkA1 ASP 300 HB3 0.03 0.07 0.09 -0.04 2.70 2.86 1xdkA1 ASP 301 H 0.01 -0.04 -1.40 -0.55 8.40 6.43 1xdkA1 ASP 301 HA 0.05 0.07 0.57 -0.75 4.63 4.56 1xdkA1 ASP 301 HB2 -0.01 -0.01 -0.16 -0.04 2.71 2.49 1xdkA1 ASP 301 HB3 0.01 0.09 -0.14 -0.04 2.70 2.61 1xdkA1 GLN 302 H 0.01 0.68 0.15 -0.55 8.47 8.76 1xdkA1 GLN 302 HA 0.26 0.05 0.52 -0.75 4.36 4.43 1xdkA1 GLN 302 HB2 0.47 -0.08 0.01 -0.04 2.15 2.51 1xdkA1 GLN 302 HB3 -0.45 0.19 0.10 -0.04 2.02 1.82 1xdkA1 GLN 302 HG2 0.03 0.39 0.44 -0.04 2.40 3.22 1xdkA1 GLN 302 HG3 0.11 -0.15 0.03 -0.04 2.39 2.33 1xdkA1 GLN 302 HE21 -0.17 0.31 0.12 -0.04 6.97 7.19 1xdkA1 GLN 302 HE22 -0.50 -0.10 0.06 -0.04 7.69 7.10 1xdkA1 VAL 303 H 0.10 0.32 -0.24 -0.55 8.24 7.88 1xdkA1 VAL 303 HA 0.14 0.04 0.35 -0.75 4.13 3.91 1xdkA1 VAL 303 HB 0.08 0.06 -0.03 -0.04 2.12 2.19 1xdkA1 VAL 303 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.92 1xdkA1 VAL 303 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1xdkA1 ILE 304 H 0.11 0.12 -0.73 -0.55 8.25 7.20 1xdkA1 ILE 304 HA 0.11 0.08 0.58 -0.75 4.18 4.19 1xdkA1 ILE 304 HB 0.09 0.05 0.25 -0.04 1.89 2.23 1xdkA1 ILE 304 HG12 0.07 -0.03 -0.01 -0.04 1.49 1.47 1xdkA1 ILE 304 HG13 0.07 0.09 0.00 -0.04 1.21 1.33 1xdkA1 ILE 304 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.86 1xdkA1 ILE 304 HD13 0.05 0.04 -0.10 -0.04 0.88 0.83 1xdkA1 LEU 305 H 0.16 0.67 0.19 -0.55 8.37 8.85 1xdkA1 LEU 305 HA 0.15 -0.01 0.37 -0.75 4.35 4.11 1xdkA1 LEU 305 HB2 0.36 0.02 0.20 -0.04 1.64 2.18 1xdkA1 LEU 305 HB3 0.32 0.08 0.03 -0.04 1.64 2.03 1xdkA1 LEU 305 HG 0.20 -0.05 0.08 -0.04 1.64 1.82 1xdkA1 LEU 305 HD13 0.45 -0.01 -0.05 -0.04 0.93 1.28 1xdkA1 LEU 305 HD23 0.21 0.26 0.25 -0.04 0.89 1.57 1xdkA1 LEU 306 H 0.20 0.30 -0.72 -0.55 8.37 7.61 1xdkA1 LEU 306 HA 0.12 0.07 0.54 -0.75 4.35 4.32 1xdkA1 LEU 306 HB2 0.16 0.13 0.06 -0.04 1.64 1.95 1xdkA1 LEU 306 HB3 0.11 -0.09 -0.12 -0.04 1.64 1.50 1xdkA1 LEU 306 HG 0.06 0.06 -0.05 -0.04 1.64 1.66 1xdkA1 LEU 306 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1xdkA1 LEU 306 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1xdkA1 ARG 307 H 0.16 0.43 0.05 -0.55 8.46 8.54 1xdkA1 ARG 307 HA 0.30 -0.06 0.42 -0.75 4.34 4.24 1xdkA1 ARG 307 HB2 0.14 0.07 0.17 -0.04 1.90 2.24 1xdkA1 ARG 307 HB3 0.19 -0.02 0.12 -0.04 1.80 2.05 1xdkA1 ARG 307 HG2 0.11 -0.09 0.08 -0.04 1.67 1.73 1xdkA1 ARG 307 HG3 0.13 0.11 0.20 -0.04 1.67 2.07 1xdkA1 ARG 307 HD2 0.09 -0.10 0.02 -0.04 3.22 3.19 1xdkA1 ARG 307 HD3 0.10 0.04 0.02 -0.04 3.22 3.34 1xdkA1 ALA 308 H 0.14 0.40 -0.82 -0.55 8.40 7.57 1xdkA1 ALA 308 HA 0.07 0.02 0.46 -0.75 4.34 4.13 1xdkA1 ALA 308 HB3 0.07 0.04 -0.00 -0.04 1.41 1.48 1xdkA1 GLY 309 H 0.06 0.45 0.05 -0.55 8.43 8.45 1xdkA1 GLY 309 HA2 -0.13 0.09 0.88 -0.51 4.01 4.35 1xdkA1 GLY 309 HA3 -0.04 0.10 0.32 -0.51 4.01 3.88 1xdkA1 TRP 310 H 0.10 0.39 -0.30 -0.55 7.97 7.61 1xdkA1 TRP 310 HA -0.12 0.09 0.37 -0.75 4.62 4.21 1xdkA1 TRP 310 HB2 -0.17 -0.08 -0.03 -0.04 3.23 2.91 1xdkA1 TRP 310 HB3 -0.09 0.22 0.00 -0.04 3.23 3.32 1xdkA1 TRP 310 HD1 -0.04 0.22 0.09 -0.04 7.22 7.46 1xdkA1 TRP 310 HE1 -0.03 0.28 0.02 -0.04 10.20 10.43 1xdkA1 TRP 310 HE3 -0.14 -0.04 -0.61 -0.04 7.59 6.77 1xdkA1 TRP 310 HZ2 -0.11 0.10 -0.12 -0.04 7.44 7.27 1xdkA1 TRP 310 HZ3 -0.08 -0.06 -0.13 -0.04 7.13 6.82 1xdkA1 TRP 310 HH2 -0.09 -0.03 -0.09 -0.04 7.19 6.94 1xdkA1 ASN 311 H -1.29 0.24 -0.12 -0.55 8.53 6.81 1xdkA1 ASN 311 HA -0.31 0.05 0.43 -0.75 4.76 4.17 1xdkA1 ASN 311 HB2 -0.68 -0.02 -0.02 -0.04 2.88 2.12 1xdkA1 ASN 311 HB3 -2.44 0.05 0.03 -0.04 2.79 0.38 1xdkA1 ASN 311 HD21 -0.36 0.05 -0.12 -0.04 7.03 6.56 1xdkA1 ASN 311 HD22 -0.40 0.02 -0.01 -0.04 7.74 7.31 1xdkA1 GLU 312 H -0.34 0.19 -0.20 -0.55 8.60 7.71 1xdkA1 GLU 312 HA -0.23 0.01 0.32 -0.75 4.29 3.64 1xdkA1 GLU 312 HB2 -0.16 0.13 -0.09 -0.04 2.09 1.93 1xdkA1 GLU 312 HB3 -0.16 -0.01 -0.07 -0.04 1.99 1.71 1xdkA1 GLU 312 HG2 -0.19 -0.03 -0.01 -0.04 2.34 2.07 1xdkA1 GLU 312 HG3 -0.22 -0.01 0.02 -0.04 2.34 2.10 1xdkA1 LEU 313 H -0.16 0.47 -0.44 -0.55 8.37 7.70 1xdkA1 LEU 313 HA -0.24 0.02 0.40 -0.75 4.35 3.78 1xdkA1 LEU 313 HB2 -0.12 0.10 0.17 -0.04 1.64 1.75 1xdkA1 LEU 313 HB3 -0.38 -0.05 -0.05 -0.04 1.64 1.12 1xdkA1 LEU 313 HG -0.10 0.03 -0.00 -0.04 1.64 1.52 1xdkA1 LEU 313 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.65 1xdkA1 LEU 313 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.59 1xdkA1 LEU 314 H -0.08 0.67 -0.07 -0.55 8.37 8.34 1xdkA1 LEU 314 HA -0.13 0.03 0.36 -0.75 4.35 3.86 1xdkA1 LEU 314 HB2 0.11 0.04 0.14 -0.04 1.64 1.89 1xdkA1 LEU 314 HB3 0.11 -0.11 -0.02 -0.04 1.64 1.58 1xdkA1 LEU 314 HG 0.12 0.33 0.05 -0.04 1.64 2.10 1xdkA1 LEU 314 HD13 0.19 -0.04 -0.17 -0.04 0.93 0.86 1xdkA1 LEU 314 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.67 1xdkA1 ILE 315 H -0.23 0.80 -0.09 -0.55 8.25 8.18 1xdkA1 ILE 315 HA -1.26 -0.06 0.22 -0.75 4.18 2.33 1xdkA1 ILE 315 HB -0.32 0.10 0.06 -0.04 1.89 1.69 1xdkA1 ILE 315 HG12 -0.10 -0.10 -0.07 -0.04 1.49 1.19 1xdkA1 ILE 315 HG13 -0.16 0.20 0.02 -0.04 1.21 1.23 1xdkA1 ILE 315 HG23 -0.48 -0.03 -0.21 -0.04 0.93 0.17 1xdkA1 ILE 315 HD13 -0.16 -0.03 -0.17 -0.04 0.88 0.48 1xdkA1 ALA 316 H -0.31 0.63 -0.30 -0.55 8.40 7.88 1xdkA1 ALA 316 HA -0.26 -0.05 0.30 -0.75 4.34 3.58 1xdkA1 ALA 316 HB3 -0.21 0.05 0.06 -0.04 1.41 1.27 1xdkA1 SER 317 H -0.27 0.44 -0.37 -0.55 8.46 7.71 1xdkA1 SER 317 HA -0.11 -0.00 0.38 -0.75 4.49 4.00 1xdkA1 SER 317 HB2 -0.17 0.16 0.25 -0.04 3.95 4.15 1xdkA1 SER 317 HB3 -0.07 -0.06 0.03 -0.04 3.93 3.78 1xdkA1 PHE 318 H -0.03 0.47 0.09 -0.55 8.34 8.32 1xdkA1 PHE 318 HA -0.04 0.03 0.31 -0.75 4.62 4.16 1xdkA1 PHE 318 HB2 -0.04 -0.01 0.02 -0.04 3.15 3.08 1xdkA1 PHE 318 HB3 -0.04 -0.02 0.08 -0.04 3.06 3.04 1xdkA1 PHE 318 HD2 -0.05 0.01 -0.45 -0.04 7.28 6.75 1xdkA1 PHE 318 HE2 -0.09 -0.04 -0.15 -0.04 7.38 7.06 1xdkA1 PHE 318 HZ -0.08 -0.06 -0.11 -0.04 7.32 7.03 1xdkA1 SER 319 H -0.39 0.51 -0.74 -0.55 8.46 7.29 1xdkA1 SER 319 HA 0.09 -0.06 0.33 -0.75 4.49 4.10 1xdkA1 SER 319 HB2 -0.16 0.16 0.03 -0.04 3.95 3.95 1xdkA1 SER 319 HB3 -0.10 -0.17 -0.05 -0.04 3.93 3.57 1xdkA1 HIS 320 H 0.02 0.63 0.07 -0.55 8.41 8.58 1xdkA1 HIS 320 HA -0.04 -0.00 0.41 -0.75 4.63 4.24 1xdkA1 HIS 320 HB2 -0.08 0.08 0.16 -0.04 3.26 3.38 1xdkA1 HIS 320 HB3 -0.06 0.01 0.17 -0.04 3.20 3.29 1xdkA1 HIS 320 HD2 -0.04 -0.03 -0.00 -0.04 6.97 6.86 1xdkA1 HIS 320 HE1 0.01 -0.13 -0.21 -0.04 7.75 7.37 1xdkA1 ARG 321 H 0.04 0.59 -0.07 -0.55 8.46 8.47 1xdkA1 ARG 321 HA -0.08 -0.02 0.25 -0.75 4.34 3.74 1xdkA1 ARG 321 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.86 1xdkA1 ARG 321 HB3 0.04 0.15 -0.00 -0.04 1.80 1.95 1xdkA1 ARG 321 HG2 -0.03 -0.06 0.14 -0.04 1.67 1.68 1xdkA1 ARG 321 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 1xdkA1 ARG 321 HD2 -0.04 0.00 -0.09 -0.04 3.22 3.06 1xdkA1 ARG 321 HD3 -0.02 -0.05 -0.10 -0.04 3.22 3.02 1xdkA1 SER 322 H -0.02 0.37 -1.11 -0.55 8.46 7.16 1xdkA1 SER 322 HA -0.03 0.02 0.88 -0.75 4.49 4.61 1xdkA1 SER 322 HB2 0.03 0.13 0.12 -0.04 3.95 4.19 1xdkA1 SER 322 HB3 0.01 0.03 0.23 -0.04 3.93 4.15 1xdkA1 ILE 323 H -0.12 0.55 -0.02 -0.55 8.25 8.11 1xdkA1 ILE 323 HA -0.04 0.07 0.37 -0.75 4.18 3.82 1xdkA1 ILE 323 HB -0.09 -0.10 0.04 -0.04 1.89 1.71 1xdkA1 ILE 323 HG12 -0.32 0.28 0.20 -0.04 1.49 1.61 1xdkA1 ILE 323 HG13 -0.27 -0.07 0.03 -0.04 1.21 0.85 1xdkA1 ILE 323 HG23 -0.03 -0.00 0.04 -0.04 0.93 0.90 1xdkA1 ILE 323 HD13 -0.08 -0.08 0.10 -0.04 0.88 0.79 1xdkA1 ALA 324 H -0.04 0.05 -0.24 -0.55 8.40 7.61 1xdkA1 ALA 324 HA -0.00 0.02 0.34 -0.75 4.34 3.94 1xdkA1 ALA 324 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.37 1xdkA1 VAL 325 H 0.01 0.02 -0.11 -0.55 8.24 7.61 1xdkA1 VAL 325 HA 0.07 -0.10 0.31 -0.75 4.13 3.66 1xdkA1 VAL 325 HB 0.10 -0.07 -0.03 -0.04 2.12 2.08 1xdkA1 VAL 325 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 1xdkA1 VAL 325 HG23 0.10 -0.06 -0.39 -0.04 0.95 0.57 1xdkA1 LYS 326 H 0.08 -0.05 0.12 -0.55 8.42 8.02 1xdkA1 LYS 326 HA 0.04 0.35 0.68 -0.75 4.32 4.63 1xdkA1 LYS 326 HB2 0.05 0.05 0.13 -0.04 1.87 2.05 1xdkA1 LYS 326 HB3 0.08 -0.18 0.19 -0.04 1.79 1.84 1xdkA1 LYS 326 HG2 0.05 -0.04 -0.25 -0.04 1.46 1.18 1xdkA1 LYS 326 HG3 0.03 0.09 0.02 -0.04 1.46 1.57 1xdkA1 LYS 326 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1xdkA1 LYS 326 HD3 0.05 -0.06 0.01 -0.04 1.68 1.64 1xdkA1 LYS 326 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 1xdkA1 LYS 326 HE3 0.03 0.05 -0.01 -0.04 2.99 3.01 1xdkA1 ASP 327 H 0.10 0.02 0.03 -0.55 8.40 8.00 1xdkA1 ASP 327 HA 0.00 0.40 1.13 -0.75 4.63 5.41 1xdkA1 ASP 327 HB2 0.05 -0.05 0.18 -0.04 2.71 2.85 1xdkA1 ASP 327 HB3 -0.27 -0.17 0.30 -0.04 2.70 2.52 1xdkA1 GLY 328 H 0.05 0.61 -0.19 -0.55 8.43 8.36 1xdkA1 GLY 328 HA2 0.35 -0.03 0.37 -0.51 4.01 4.20 1xdkA1 GLY 328 HA3 0.15 0.10 0.48 -0.51 4.01 4.24 1xdkA1 ILE 329 H 0.29 0.29 0.23 -0.55 8.25 8.51 1xdkA1 ILE 329 HA 0.02 0.31 0.81 -0.75 4.18 4.57 1xdkA1 ILE 329 HB -0.10 0.08 -0.03 -0.04 1.89 1.80 1xdkA1 ILE 329 HG12 0.27 -0.01 0.05 -0.04 1.49 1.75 1xdkA1 ILE 329 HG13 -0.07 -0.05 -0.26 -0.04 1.21 0.79 1xdkA1 ILE 329 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.65 1xdkA1 ILE 329 HD13 -0.52 -0.01 -0.13 -0.04 0.88 0.18 1xdkA1 LEU 330 H -0.04 0.36 0.05 -0.55 8.37 8.19 1xdkA1 LEU 330 HA -0.19 0.11 0.89 -0.75 4.35 4.40 1xdkA1 LEU 330 HB2 -0.31 -0.06 -0.10 -0.04 1.64 1.14 1xdkA1 LEU 330 HB3 -0.11 0.07 0.02 -0.04 1.64 1.58 1xdkA1 LEU 330 HG -0.14 0.08 -0.30 -0.04 1.64 1.25 1xdkA1 LEU 330 HD13 -0.54 -0.02 -0.28 -0.04 0.93 0.06 1xdkA1 LEU 330 HD23 -0.14 0.02 -0.04 -0.04 0.89 0.70 1xdkA1 LEU 331 H -0.11 0.62 0.13 -0.55 8.37 8.47 1xdkA1 LEU 331 HA -0.09 0.15 0.53 -0.75 4.35 4.19 1xdkA1 LEU 331 HB2 -0.05 -0.17 0.07 -0.04 1.64 1.45 1xdkA1 LEU 331 HB3 -0.07 -0.06 0.17 -0.04 1.64 1.65 1xdkA1 LEU 331 HG -0.07 0.25 -0.03 -0.04 1.64 1.75 1xdkA1 LEU 331 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.68 1xdkA1 LEU 331 HD23 -0.21 -0.02 -0.17 -0.04 0.89 0.45 1xdkA1 ALA 332 H -0.01 0.16 0.19 -0.55 8.40 8.19 1xdkA1 ALA 332 HA 0.00 0.20 0.50 -0.75 4.34 4.29 1xdkA1 ALA 332 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 1xdkA1 THR 333 H -0.02 -0.04 -0.36 -0.55 8.28 7.32 1xdkA1 THR 333 HA 0.01 0.24 0.15 -0.75 4.39 4.03 1xdkA1 THR 333 HB 0.00 0.05 0.07 -0.04 4.32 4.40 1xdkA1 THR 333 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1xdkA1 GLY 334 H -0.02 0.40 -0.41 -0.55 8.43 7.85 1xdkA1 GLY 334 HA2 -0.01 0.10 0.23 -0.51 4.01 3.81 1xdkA1 GLY 334 HA3 0.02 0.12 0.15 -0.51 4.01 3.79 1xdkA1 LEU 335 H -0.00 -0.03 -0.52 -0.55 8.37 7.27 1xdkA1 LEU 335 HA 0.12 0.10 0.44 -0.75 4.35 4.26 1xdkA1 LEU 335 HB2 -0.01 -0.13 0.00 -0.04 1.64 1.47 1xdkA1 LEU 335 HB3 0.03 0.08 -0.11 -0.04 1.64 1.61 1xdkA1 LEU 335 HG 0.01 0.11 -0.01 -0.04 1.64 1.71 1xdkA1 LEU 335 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1xdkA1 LEU 335 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 1xdkA1 HIS 336 H 0.34 0.15 0.18 -0.55 8.41 8.53 1xdkA1 HIS 336 HA 0.01 0.21 0.79 -0.75 4.63 4.89 1xdkA1 HIS 336 HB2 0.02 -0.06 0.09 -0.04 3.26 3.27 1xdkA1 HIS 336 HB3 0.04 -0.00 -0.06 -0.04 3.20 3.14 1xdkA1 HIS 336 HD2 0.03 -0.05 -0.07 -0.04 6.97 6.84 1xdkA1 HIS 336 HE1 0.01 0.07 -0.00 -0.04 7.75 7.78 1xdkA1 VAL 337 H 0.08 0.78 0.21 -0.55 8.24 8.75 1xdkA1 VAL 337 HA 0.02 0.10 0.86 -0.75 4.13 4.36 1xdkA1 VAL 337 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 1xdkA1 VAL 337 HG13 -0.19 -0.01 -0.16 -0.04 0.97 0.58 1xdkA1 VAL 337 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 1xdkA1 HIS 338 H 0.08 0.14 0.09 -0.55 8.41 8.18 1xdkA1 HIS 338 HA 0.06 0.30 0.60 -0.75 4.63 4.83 1xdkA1 HIS 338 HB2 0.00 0.09 0.04 -0.04 3.26 3.36 1xdkA1 HIS 338 HB3 -0.04 -0.09 0.09 -0.04 3.20 3.10 1xdkA1 HIS 338 HD2 0.03 -0.00 -0.01 -0.04 6.97 6.95 1xdkA1 HIS 338 HE1 0.00 0.06 0.07 -0.04 7.75 7.85 1xdkA1 ARG 339 H -0.69 0.63 0.37 -0.55 8.46 8.22 1xdkA1 ARG 339 HA -0.53 0.06 0.45 -0.75 4.34 3.56 1xdkA1 ARG 339 HB2 0.22 -0.01 0.04 -0.04 1.90 2.10 1xdkA1 ARG 339 HB3 0.17 0.13 0.09 -0.04 1.80 2.15 1xdkA1 ARG 339 HG2 -0.57 0.01 0.24 -0.04 1.67 1.30 1xdkA1 ARG 339 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 1xdkA1 ARG 339 HD2 -0.03 0.07 0.05 -0.04 3.22 3.27 1xdkA1 ARG 339 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 1xdkA1 ASN 340 H 0.32 0.17 -0.07 -0.55 8.53 8.40 1xdkA1 ASN 340 HA 0.08 0.08 0.34 -0.75 4.76 4.50 1xdkA1 ASN 340 HB2 0.31 -0.05 0.04 -0.04 2.88 3.14 1xdkA1 ASN 340 HB3 0.06 0.08 -0.02 -0.04 2.79 2.86 1xdkA1 ASN 340 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1xdkA1 ASN 340 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 1xdkA1 SER 341 H 0.01 0.12 -0.66 -0.55 8.46 7.39 1xdkA1 SER 341 HA -0.04 0.10 0.42 -0.75 4.49 4.21 1xdkA1 SER 341 HB2 -0.03 -0.08 0.08 -0.04 3.95 3.89 1xdkA1 SER 341 HB3 -0.17 0.34 0.12 -0.04 3.93 4.18 1xdkA1 ALA 342 H -0.39 0.36 -0.10 -0.55 8.40 7.73 1xdkA1 ALA 342 HA -0.30 0.00 0.30 -0.75 4.34 3.59 1xdkA1 ALA 342 HB3 -0.83 0.05 0.01 -0.04 1.41 0.60 1xdkA1 HIS 343 H 0.01 0.72 -0.01 -0.55 8.41 8.60 1xdkA1 HIS 343 HA -0.03 -0.24 0.40 -0.75 4.63 4.01 1xdkA1 HIS 343 HB2 -0.03 0.10 0.09 -0.04 3.26 3.38 1xdkA1 HIS 343 HB3 -0.02 0.05 -0.03 -0.04 3.20 3.17 1xdkA1 HIS 343 HD2 -0.02 0.08 -0.13 -0.04 6.97 6.86 1xdkA1 HIS 343 HE1 0.02 0.04 -0.14 -0.04 7.75 7.62 1xdkA1 SER 344 H 0.02 0.44 -0.32 -0.55 8.46 8.05 1xdkA1 SER 344 HA 0.02 0.03 0.45 -0.75 4.49 4.23 1xdkA1 SER 344 HB2 -0.01 0.13 0.22 -0.04 3.95 4.24 1xdkA1 SER 344 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 1xdkA1 ALA 345 H -0.05 0.41 -0.31 -0.55 8.40 7.91 1xdkA1 ALA 345 HA -0.01 0.12 0.58 -0.75 4.34 4.28 1xdkA1 ALA 345 HB3 -0.07 -0.01 0.17 -0.04 1.41 1.45 1xdkA1 GLY 346 H -0.01 0.57 -0.44 -0.55 8.43 8.00 1xdkA1 GLY 346 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 1xdkA1 GLY 346 HA3 0.00 0.13 0.46 -0.51 4.01 4.09 1xdkA1 VAL 347 H -0.08 0.37 -0.41 -0.55 8.24 7.57 1xdkA1 VAL 347 HA -0.18 0.21 0.77 -0.75 4.13 4.18 1xdkA1 VAL 347 HB -0.12 -0.11 0.10 -0.04 2.12 1.95 1xdkA1 VAL 347 HG13 -0.02 0.07 -0.11 -0.04 0.97 0.86 1xdkA1 VAL 347 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 1xdkA1 GLY 348 H -0.21 0.18 -0.35 -0.55 8.43 7.51 1xdkA1 GLY 348 HA2 -0.58 0.00 0.13 -0.51 4.01 3.06 1xdkA1 GLY 348 HA3 -1.26 0.11 0.20 -0.51 4.01 2.54 1xdkA1 ALA 349 H -0.14 0.17 -0.31 -0.55 8.40 7.57 1xdkA1 ALA 349 HA -0.01 0.12 0.40 -0.75 4.34 4.10 1xdkA1 ALA 349 HB3 0.00 0.04 -0.00 -0.04 1.41 1.41 1xdkA1 ILE 350 H -0.04 0.17 -0.14 -0.55 8.25 7.69 1xdkA1 ILE 350 HA 0.00 0.10 0.47 -0.75 4.18 4.01 1xdkA1 ILE 350 HB 0.08 0.04 0.05 -0.04 1.89 2.02 1xdkA1 ILE 350 HG12 0.07 0.02 -0.09 -0.04 1.49 1.46 1xdkA1 ILE 350 HG13 0.00 -0.01 -0.19 -0.04 1.21 0.97 1xdkA1 ILE 350 HG23 -0.16 0.02 0.03 -0.04 0.93 0.77 1xdkA1 ILE 350 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 1xdkA1 PHE 351 H 0.06 0.56 -0.15 -0.55 8.34 8.26 1xdkA1 PHE 351 HA -0.03 0.01 0.24 -0.75 4.62 4.09 1xdkA1 PHE 351 HB2 -0.11 0.05 -0.01 -0.04 3.15 3.04 1xdkA1 PHE 351 HB3 -0.14 0.13 -0.01 -0.04 3.06 2.99 1xdkA1 PHE 351 HD2 -0.06 0.03 -0.15 -0.04 7.28 7.06 1xdkA1 PHE 351 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.15 1xdkA1 PHE 351 HZ -0.07 -0.04 0.03 -0.04 7.32 7.21 1xdkA1 ASP 352 H 0.04 0.27 -0.66 -0.55 8.40 7.50 1xdkA1 ASP 352 HA 0.03 0.04 0.55 -0.75 4.63 4.49 1xdkA1 ASP 352 HB2 0.06 0.11 0.18 -0.04 2.71 3.02 1xdkA1 ASP 352 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.66 1xdkA1 ARG 353 H -0.03 0.47 -0.12 -0.55 8.46 8.22 1xdkA1 ARG 353 HA -0.03 0.00 0.43 -0.75 4.34 3.99 1xdkA1 ARG 353 HB2 -0.03 0.13 0.26 -0.04 1.90 2.22 1xdkA1 ARG 353 HB3 -0.04 -0.03 -0.05 -0.04 1.80 1.64 1xdkA1 ARG 353 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1xdkA1 ARG 353 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 1xdkA1 ARG 353 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1xdkA1 ARG 353 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1xdkA1 VAL 354 H -0.13 0.45 -0.28 -0.55 8.24 7.74 1xdkA1 VAL 354 HA -0.11 0.05 0.36 -0.75 4.13 3.68 1xdkA1 VAL 354 HB -0.33 0.20 0.06 -0.04 2.12 2.02 1xdkA1 VAL 354 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.61 1xdkA1 VAL 354 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 1xdkA1 LEU 355 H -0.20 0.31 -0.26 -0.55 8.37 7.67 1xdkA1 LEU 355 HA -0.11 0.06 0.36 -0.75 4.35 3.91 1xdkA1 LEU 355 HB2 -0.11 0.06 0.21 -0.04 1.64 1.76 1xdkA1 LEU 355 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.55 1xdkA1 LEU 355 HG -0.04 0.12 -0.02 -0.04 1.64 1.66 1xdkA1 LEU 355 HD13 -0.30 -0.01 -0.17 -0.04 0.93 0.41 1xdkA1 LEU 355 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 1xdkA1 THR 356 H -0.05 0.44 -0.13 -0.55 8.28 7.99 1xdkA1 THR 356 HA -0.03 0.14 0.70 -0.75 4.39 4.45 1xdkA1 THR 356 HB -0.02 -0.00 0.01 -0.04 4.32 4.27 1xdkA1 THR 356 HG23 -0.01 0.02 0.00 -0.04 1.22 1.20 1xdkA1 GLU 357 H -0.05 0.51 0.06 -0.55 8.60 8.58 1xdkA1 GLU 357 HA -0.04 0.11 0.56 -0.75 4.29 4.17 1xdkA1 GLU 357 HB2 -0.05 0.26 0.14 -0.04 2.09 2.39 1xdkA1 GLU 357 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 1xdkA1 GLU 357 HG2 -0.03 0.00 0.05 -0.04 2.34 2.31 1xdkA1 GLU 357 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 1xdkA1 LEU 358 H -0.07 0.23 -0.45 -0.55 8.37 7.54 1xdkA1 LEU 358 HA -0.07 0.17 0.88 -0.75 4.35 4.58 1xdkA1 LEU 358 HB2 -0.10 0.17 0.22 -0.04 1.64 1.90 1xdkA1 LEU 358 HB3 -0.11 0.01 0.01 -0.04 1.64 1.50 1xdkA1 LEU 358 HG -0.09 -0.05 -0.31 -0.04 1.64 1.15 1xdkA1 LEU 358 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 1xdkA1 LEU 358 HD23 -0.10 0.04 -0.08 -0.04 0.89 0.70 1xdkA1 VAL 359 H -0.07 0.40 0.11 -0.55 8.24 8.13 1xdkA1 VAL 359 HA -0.02 0.05 0.16 -0.75 4.13 3.56 1xdkA1 VAL 359 HB -0.04 0.05 0.18 -0.04 2.12 2.27 1xdkA1 VAL 359 HG13 -0.02 0.06 -0.18 -0.04 0.97 0.79 1xdkA1 VAL 359 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1xdkA1 SER 360 H -0.03 0.59 -0.07 -0.55 8.46 8.40 1xdkA1 SER 360 HA -0.01 0.04 0.44 -0.75 4.49 4.21 1xdkA1 SER 360 HB2 -0.02 0.13 0.26 -0.04 3.95 4.28 1xdkA1 SER 360 HB3 -0.02 0.16 0.22 -0.04 3.93 4.24 1xdkA1 LYS 361 H -0.03 0.17 -0.39 -0.55 8.42 7.62 1xdkA1 LYS 361 HA -0.02 -0.04 0.27 -0.75 4.32 3.77 1xdkA1 LYS 361 HB2 -0.04 0.09 0.01 -0.04 1.87 1.89 1xdkA1 LYS 361 HB3 -0.03 -0.06 -0.05 -0.04 1.79 1.61 1xdkA1 LYS 361 HG2 -0.03 0.16 0.02 -0.04 1.46 1.56 1xdkA1 LYS 361 HG3 -0.04 0.13 0.05 -0.04 1.46 1.56 1xdkA1 LYS 361 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1xdkA1 LYS 361 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1xdkA1 LYS 361 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1xdkA1 LYS 361 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 1xdkA1 MET 362 H -0.02 0.60 -0.11 -0.55 8.47 8.39 1xdkA1 MET 362 HA 0.00 -0.10 0.29 -0.75 4.52 3.97 1xdkA1 MET 362 HB2 0.03 0.17 -0.00 -0.04 2.15 2.31 1xdkA1 MET 362 HB3 0.14 -0.05 -0.01 -0.04 2.03 2.07 1xdkA1 MET 362 HG2 -0.00 -0.08 -0.01 -0.04 2.63 2.49 1xdkA1 MET 362 HG3 -0.02 0.03 -0.02 -0.04 2.56 2.51 1xdkA1 MET 362 HE3 -0.08 0.03 -0.01 -0.04 2.10 2.00 1xdkA1 ARG 363 H -0.00 0.66 -0.28 -0.55 8.46 8.29 1xdkA1 ARG 363 HA 0.01 -0.05 0.59 -0.75 4.34 4.12 1xdkA1 ARG 363 HB2 -0.01 -0.01 0.19 -0.04 1.90 2.02 1xdkA1 ARG 363 HB3 -0.01 0.19 0.32 -0.04 1.80 2.26 1xdkA1 ARG 363 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.55 1xdkA1 ARG 363 HG3 0.00 -0.13 -0.14 -0.04 1.67 1.36 1xdkA1 ARG 363 HD2 0.00 -0.13 0.02 -0.04 3.22 3.08 1xdkA1 ARG 363 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 1xdkA1 ASP 364 H -0.00 0.80 0.20 -0.55 8.40 8.85 1xdkA1 ASP 364 HA 0.00 -0.02 0.38 -0.75 4.63 4.23 1xdkA1 ASP 364 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 1xdkA1 ASP 364 HB3 -0.00 -0.10 0.21 -0.04 2.70 2.76 1xdkA1 MET 365 H 0.00 0.23 -0.99 -0.55 8.47 7.17 1xdkA1 MET 365 HA -0.01 0.09 0.75 -0.75 4.52 4.59 1xdkA1 MET 365 HB2 -0.04 -0.09 0.06 -0.04 2.15 2.04 1xdkA1 MET 365 HB3 -0.02 0.05 -0.30 -0.04 2.03 1.71 1xdkA1 MET 365 HG2 -0.02 0.18 -0.13 -0.04 2.63 2.62 1xdkA1 MET 365 HG3 -0.05 -0.10 -0.27 -0.04 2.56 2.10 1xdkA1 MET 365 HE3 -0.08 -0.03 -0.14 -0.04 2.10 1.80 1xdkA1 GLN 366 H 0.02 0.56 0.22 -0.55 8.47 8.72 1xdkA1 GLN 366 HA 0.05 0.07 0.41 -0.75 4.36 4.14 1xdkA1 GLN 366 HB2 0.05 0.11 -0.21 -0.04 2.15 2.06 1xdkA1 GLN 366 HB3 0.11 -0.09 0.22 -0.04 2.02 2.21 1xdkA1 GLN 366 HG2 0.08 -0.06 0.01 -0.04 2.40 2.39 1xdkA1 GLN 366 HG3 0.05 0.05 0.08 -0.04 2.39 2.53 1xdkA1 GLN 366 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.90 1xdkA1 GLN 366 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 1xdkA1 MET 367 H 0.04 0.46 -0.07 -0.55 8.47 8.35 1xdkA1 MET 367 HA -0.03 -0.05 0.41 -0.75 4.52 4.09 1xdkA1 MET 367 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 1xdkA1 MET 367 HB3 0.10 0.03 0.14 -0.04 2.03 2.25 1xdkA1 MET 367 HG2 -0.18 0.08 -0.22 -0.04 2.63 2.27 1xdkA1 MET 367 HG3 -0.09 -0.11 0.01 -0.04 2.56 2.32 1xdkA1 MET 367 HE3 -0.08 0.01 -0.03 -0.04 2.10 1.96 1xdkA1 ASP 368 H 0.07 0.01 0.28 -0.55 8.40 8.21 1xdkA1 ASP 368 HA 0.17 0.31 0.78 -0.75 4.63 5.12 1xdkA1 ASP 368 HB2 0.17 -0.02 0.22 -0.04 2.71 3.05 1xdkA1 ASP 368 HB3 0.28 0.23 0.19 -0.04 2.70 3.36 1xdkA1 LYS 369 H 0.12 0.22 0.17 -0.55 8.42 8.37 1xdkA1 LYS 369 HA -0.02 0.17 0.34 -0.75 4.32 4.05 1xdkA1 LYS 369 HB2 0.12 0.03 0.16 -0.04 1.87 2.13 1xdkA1 LYS 369 HB3 0.08 -0.02 0.03 -0.04 1.79 1.83 1xdkA1 LYS 369 HG2 0.09 0.01 0.04 -0.04 1.46 1.55 1xdkA1 LYS 369 HG3 0.12 0.01 0.06 -0.04 1.46 1.61 1xdkA1 LYS 369 HD2 0.14 0.06 -0.02 -0.04 1.69 1.83 1xdkA1 LYS 369 HD3 0.17 -0.01 0.00 -0.04 1.68 1.80 1xdkA1 LYS 369 HE2 0.08 -0.07 0.03 -0.04 2.99 2.99 1xdkA1 LYS 369 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 1xdkA1 THR 370 H 0.02 -0.01 -0.51 -0.55 8.28 7.23 1xdkA1 THR 370 HA -0.05 0.16 0.58 -0.75 4.39 4.33 1xdkA1 THR 370 HB -0.40 0.01 -0.07 -0.04 4.32 3.83 1xdkA1 THR 370 HG23 0.16 0.01 -0.05 -0.04 1.22 1.30 1xdkA1 GLU 371 H -0.12 0.06 -0.03 -0.55 8.60 7.96 1xdkA1 GLU 371 HA -0.16 0.04 0.38 -0.75 4.29 3.80 1xdkA1 GLU 371 HB2 -0.08 0.06 0.16 -0.04 2.09 2.19 1xdkA1 GLU 371 HB3 -0.07 0.08 0.06 -0.04 1.99 2.01 1xdkA1 GLU 371 HG2 -0.02 0.05 0.06 -0.04 2.34 2.38 1xdkA1 GLU 371 HG3 0.02 -0.13 0.13 -0.04 2.34 2.32 1xdkA1 LEU 372 H -0.18 0.55 -0.27 -0.55 8.37 7.93 1xdkA1 LEU 372 HA -0.19 0.01 0.18 -0.75 4.35 3.59 1xdkA1 LEU 372 HB2 -0.65 0.09 -0.03 -0.04 1.64 1.01 1xdkA1 LEU 372 HB3 -0.25 0.03 -0.06 -0.04 1.64 1.32 1xdkA1 LEU 372 HG -0.17 -0.05 -0.35 -0.04 1.64 1.03 1xdkA1 LEU 372 HD13 -0.28 -0.00 -0.07 -0.04 0.93 0.53 1xdkA1 LEU 372 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 1xdkA1 GLY 373 H -0.06 0.21 -0.45 -0.55 8.43 7.59 1xdkA1 GLY 373 HA2 0.15 0.03 0.27 -0.51 4.01 3.95 1xdkA1 GLY 373 HA3 0.08 0.01 0.26 -0.51 4.01 3.85 1xdkA1 CYS 374 H -0.06 0.61 -0.12 -0.55 8.50 8.37 1xdkA1 CYS 374 HA -0.01 0.04 0.49 -0.75 4.58 4.34 1xdkA1 CYS 374 HB2 -0.05 0.03 0.19 -0.04 2.97 3.10 1xdkA1 CYS 374 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.90 1xdkA1 LEU 375 H -0.06 0.52 0.04 -0.55 8.37 8.33 1xdkA1 LEU 375 HA -0.08 -0.04 0.34 -0.75 4.35 3.82 1xdkA1 LEU 375 HB2 -0.10 0.22 0.13 -0.04 1.64 1.86 1xdkA1 LEU 375 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 1xdkA1 LEU 375 HG -0.08 0.03 -0.03 -0.04 1.64 1.52 1xdkA1 LEU 375 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 1xdkA1 LEU 375 HD23 -0.09 -0.04 -0.07 -0.04 0.89 0.65 1xdkA1 ARG 376 H -0.02 0.61 -0.27 -0.55 8.46 8.22 1xdkA1 ARG 376 HA -0.07 -0.00 0.41 -0.75 4.34 3.92 1xdkA1 ARG 376 HB2 0.19 0.13 -0.01 -0.04 1.90 2.16 1xdkA1 ARG 376 HB3 -0.26 -0.03 0.01 -0.04 1.80 1.47 1xdkA1 ARG 376 HG2 -0.18 -0.07 -0.06 -0.04 1.67 1.32 1xdkA1 ARG 376 HG3 -0.10 0.39 -0.05 -0.04 1.67 1.86 1xdkA1 ARG 376 HD2 -0.23 -0.06 -0.17 -0.04 3.22 2.72 1xdkA1 ARG 376 HD3 -0.21 -0.02 -0.16 -0.04 3.22 2.79 1xdkA1 ALA 377 H 0.06 0.32 -0.45 -0.55 8.40 7.78 1xdkA1 ALA 377 HA -0.13 -0.00 0.41 -0.75 4.34 3.86 1xdkA1 ALA 377 HB3 -0.04 0.03 0.23 -0.04 1.41 1.59 1xdkA1 ILE 378 H -0.05 0.69 0.01 -0.55 8.25 8.35 1xdkA1 ILE 378 HA -0.00 -0.01 0.36 -0.75 4.18 3.77 1xdkA1 ILE 378 HB -0.10 0.16 0.14 -0.04 1.89 2.04 1xdkA1 ILE 378 HG12 -0.39 -0.01 -0.01 -0.04 1.49 1.05 1xdkA1 ILE 378 HG13 -0.13 0.11 -0.15 -0.04 1.21 0.99 1xdkA1 ILE 378 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.59 1xdkA1 ILE 378 HD13 -0.29 -0.03 -0.10 -0.04 0.88 0.42 1xdkA1 VAL 379 H -0.04 0.60 -0.15 -0.55 8.24 8.10 1xdkA1 VAL 379 HA -0.01 -0.06 0.25 -0.75 4.13 3.55 1xdkA1 VAL 379 HB -0.05 0.14 0.05 -0.04 2.12 2.22 1xdkA1 VAL 379 HG13 -0.07 -0.04 -0.14 -0.04 0.97 0.69 1xdkA1 VAL 379 HG23 -0.07 0.11 0.01 -0.04 0.95 0.96 1xdkA1 LEU 380 H -0.02 0.45 -0.50 -0.55 8.37 7.76 1xdkA1 LEU 380 HA 0.02 -0.04 0.38 -0.75 4.35 3.96 1xdkA1 LEU 380 HB2 0.16 0.01 0.09 -0.04 1.64 1.87 1xdkA1 LEU 380 HB3 -0.34 0.20 0.24 -0.04 1.64 1.70 1xdkA1 LEU 380 HG -0.26 -0.05 -0.24 -0.04 1.64 1.05 1xdkA1 LEU 380 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1xdkA1 LEU 380 HD23 -0.54 -0.02 -0.04 -0.04 0.89 0.25 1xdkA1 PHE 381 H -0.02 0.69 -0.05 -0.55 8.34 8.41 1xdkA1 PHE 381 HA 0.10 -0.01 0.56 -0.75 4.62 4.53 1xdkA1 PHE 381 HB2 0.03 0.03 0.21 -0.04 3.15 3.37 1xdkA1 PHE 381 HB3 0.05 -0.03 0.17 -0.04 3.06 3.21 1xdkA1 PHE 381 HD2 0.08 -0.02 -0.15 -0.04 7.28 7.15 1xdkA1 PHE 381 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 1xdkA1 PHE 381 HZ 0.10 0.02 -0.19 -0.04 7.32 7.21 1xdkA1 ASN 382 H 0.17 0.42 -0.01 -0.55 8.53 8.56 1xdkA1 ASN 382 HA 0.11 0.25 1.04 -0.75 4.76 5.41 1xdkA1 ASN 382 HB2 0.06 0.24 -0.02 -0.04 2.88 3.12 1xdkA1 ASN 382 HB3 0.08 -0.01 0.17 -0.04 2.79 2.99 1xdkA1 ASN 382 HD21 0.03 -0.02 -0.16 -0.04 7.03 6.84 1xdkA1 ASN 382 HD22 0.04 0.03 -0.08 -0.04 7.74 7.69 1xdkA1 PRO 383 HA 0.06 0.03 0.36 -0.51 4.44 4.38 1xdkA1 PRO 383 HB2 0.04 0.01 -0.06 -0.04 2.28 2.23 1xdkA1 PRO 383 HB3 0.05 -0.03 0.04 -0.04 2.02 2.03 1xdkA1 PRO 383 HG2 0.06 -0.05 0.05 -0.04 2.03 2.05 1xdkA1 PRO 383 HG3 0.07 0.04 0.05 -0.04 2.03 2.15 1xdkA1 PRO 383 HD2 0.10 0.17 0.30 -0.04 3.68 4.20 1xdkA1 PRO 383 HD3 0.11 0.27 -0.06 -0.04 3.65 3.93 1xdkA1 ASP 384 H 0.05 0.11 -0.29 -0.55 8.40 7.72 1xdkA1 ASP 384 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1xdkA1 ASP 384 HB2 0.03 0.03 -0.04 -0.04 2.71 2.69 1xdkA1 ASP 384 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1xdkA1 SER 385 H 0.06 0.38 -0.43 -0.55 8.46 7.92 1xdkA1 SER 385 HA 0.04 -0.05 0.33 -0.75 4.49 4.05 1xdkA1 SER 385 HB2 0.07 -0.06 0.08 -0.04 3.95 4.00 1xdkA1 SER 385 HB3 0.06 0.01 -0.02 -0.04 3.93 3.95 1xdkA1 LYS 386 H 0.03 0.06 0.20 -0.55 8.42 8.15 1xdkA1 LYS 386 HA 0.03 0.07 0.40 -0.75 4.32 4.06 1xdkA1 LYS 386 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 1xdkA1 LYS 386 HB3 0.03 0.00 0.13 -0.04 1.79 1.91 1xdkA1 LYS 386 HG2 0.03 0.01 -0.17 -0.04 1.46 1.28 1xdkA1 LYS 386 HG3 0.02 -0.14 0.06 -0.04 1.46 1.36 1xdkA1 LYS 386 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1xdkA1 LYS 386 HD3 0.01 -0.01 0.04 -0.04 1.68 1.69 1xdkA1 LYS 386 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1xdkA1 LYS 386 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1xdkA1 GLY 387 H 0.02 0.10 0.12 -0.55 8.43 8.13 1xdkA1 GLY 387 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1xdkA1 GLY 387 HA3 0.03 0.08 0.35 -0.51 4.01 3.96 1xdkA1 LEU 388 H 0.04 0.45 -0.80 -0.55 8.37 7.52 1xdkA1 LEU 388 HA 0.04 -0.05 0.28 -0.75 4.35 3.87 1xdkA1 LEU 388 HB2 0.05 0.38 0.03 -0.04 1.64 2.05 1xdkA1 LEU 388 HB3 0.03 -0.12 -0.09 -0.04 1.64 1.42 1xdkA1 LEU 388 HG 0.04 -0.01 -0.26 -0.04 1.64 1.36 1xdkA1 LEU 388 HD13 0.08 -0.01 0.03 -0.04 0.93 0.98 1xdkA1 LEU 388 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1xdkA1 SER 389 H 0.02 0.07 0.09 -0.55 8.46 8.09 1xdkA1 SER 389 HA 0.01 0.13 0.86 -0.75 4.49 4.74 1xdkA1 SER 389 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 1xdkA1 SER 389 HB3 0.01 -0.05 0.17 -0.04 3.93 4.01 1xdkA1 ASN 390 H 0.01 0.22 0.08 -0.55 8.53 8.29 1xdkA1 ASN 390 HA -0.00 0.01 0.41 -0.75 4.76 4.42 1xdkA1 ASN 390 HB2 -0.01 -0.00 -0.08 -0.04 2.88 2.75 1xdkA1 ASN 390 HB3 -0.01 0.27 0.55 -0.04 2.79 3.56 1xdkA1 ASN 390 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 1xdkA1 ASN 390 HD22 -0.01 0.04 0.04 -0.04 7.74 7.77 1xdkA1 PRO 391 HA 0.02 0.13 0.41 -0.51 4.44 4.49 1xdkA1 PRO 391 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.17 1xdkA1 PRO 391 HB3 0.02 0.38 0.10 -0.04 2.02 2.49 1xdkA1 PRO 391 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1xdkA1 PRO 391 HG3 0.02 0.23 -0.09 -0.04 2.03 2.14 1xdkA1 PRO 391 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 1xdkA1 PRO 391 HD3 0.01 -0.08 0.19 -0.04 3.65 3.73 1xdkA1 ALA 392 H -0.00 0.12 -0.11 -0.55 8.40 7.86 1xdkA1 ALA 392 HA -0.01 0.08 0.34 -0.75 4.34 4.00 1xdkA1 ALA 392 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1xdkA1 GLU 393 H -0.03 0.17 -0.42 -0.55 8.60 7.78 1xdkA1 GLU 393 HA -0.07 0.04 0.34 -0.75 4.29 3.85 1xdkA1 GLU 393 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1xdkA1 GLU 393 HB3 -0.04 0.16 0.08 -0.04 1.99 2.14 1xdkA1 GLU 393 HG2 -0.07 0.04 -0.01 -0.04 2.34 2.26 1xdkA1 GLU 393 HG3 -0.10 0.03 -0.21 -0.04 2.34 2.01 1xdkA1 VAL 394 H -0.03 0.21 -0.15 -0.55 8.24 7.72 1xdkA1 VAL 394 HA -0.14 0.06 0.36 -0.75 4.13 3.66 1xdkA1 VAL 394 HB 0.04 0.04 -0.02 -0.04 2.12 2.14 1xdkA1 VAL 394 HG13 0.19 0.05 -0.29 -0.04 0.97 0.88 1xdkA1 VAL 394 HG23 0.04 0.02 0.02 -0.04 0.95 1.00 1xdkA1 GLU 395 H -0.01 0.49 -0.22 -0.55 8.60 8.31 1xdkA1 GLU 395 HA 0.05 0.05 0.39 -0.75 4.29 4.02 1xdkA1 GLU 395 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1xdkA1 GLU 395 HB3 -0.00 0.19 0.08 -0.04 1.99 2.21 1xdkA1 GLU 395 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.21 1xdkA1 GLU 395 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 1xdkA1 ALA 396 H -0.06 0.35 -0.28 -0.55 8.40 7.87 1xdkA1 ALA 396 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 1xdkA1 ALA 396 HB3 -0.09 0.06 0.13 -0.04 1.41 1.47 1xdkA1 LEU 397 H -0.23 0.50 -0.05 -0.55 8.37 8.05 1xdkA1 LEU 397 HA -0.27 0.00 0.36 -0.75 4.35 3.69 1xdkA1 LEU 397 HB2 -0.81 0.19 0.22 -0.04 1.64 1.20 1xdkA1 LEU 397 HB3 -1.92 0.01 0.01 -0.04 1.64 -0.30 1xdkA1 LEU 397 HG -0.33 -0.02 0.06 -0.04 1.64 1.31 1xdkA1 LEU 397 HD13 -0.35 -0.02 -0.14 -0.04 0.93 0.38 1xdkA1 LEU 397 HD23 -0.28 -0.00 0.01 -0.04 0.89 0.58 1xdkA1 ARG 398 H -0.17 0.65 0.00 -0.55 8.46 8.39 1xdkA1 ARG 398 HA 0.19 -0.01 0.36 -0.75 4.34 4.13 1xdkA1 ARG 398 HB2 0.19 0.26 0.23 -0.04 1.90 2.55 1xdkA1 ARG 398 HB3 0.13 0.01 0.19 -0.04 1.80 2.08 1xdkA1 ARG 398 HG2 0.02 -0.13 -0.31 -0.04 1.67 1.20 1xdkA1 ARG 398 HG3 -0.05 -0.05 0.09 -0.04 1.67 1.62 1xdkA1 ARG 398 HD2 0.22 -0.05 0.04 -0.04 3.22 3.39 1xdkA1 ARG 398 HD3 0.36 -0.12 -0.04 -0.04 3.22 3.38 1xdkA1 GLU 399 H 0.12 0.69 -0.11 -0.55 8.60 8.76 1xdkA1 GLU 399 HA 0.65 -0.05 0.46 -0.75 4.29 4.61 1xdkA1 GLU 399 HB2 0.08 0.10 0.12 -0.04 2.09 2.35 1xdkA1 GLU 399 HB3 0.10 -0.11 0.10 -0.04 1.99 2.04 1xdkA1 GLU 399 HG2 0.14 0.10 0.20 -0.04 2.34 2.74 1xdkA1 GLU 399 HG3 0.05 -0.04 -0.04 -0.04 2.34 2.27 1xdkA1 LYS 400 H 0.05 0.63 -0.21 -0.55 8.42 8.33 1xdkA1 LYS 400 HA 0.06 -0.05 0.44 -0.75 4.32 4.02 1xdkA1 LYS 400 HB2 -0.02 0.21 0.15 -0.04 1.87 2.17 1xdkA1 LYS 400 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1xdkA1 LYS 400 HG2 0.02 -0.09 -0.05 -0.04 1.46 1.30 1xdkA1 LYS 400 HG3 0.02 -0.07 0.09 -0.04 1.46 1.46 1xdkA1 LYS 400 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 1xdkA1 LYS 400 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1xdkA1 LYS 400 HE2 -0.11 0.07 -0.20 -0.04 2.99 2.72 1xdkA1 LYS 400 HE3 -0.10 0.07 -0.08 -0.04 2.99 2.83 1xdkA1 VAL 401 H 0.09 0.52 -0.40 -0.55 8.24 7.90 1xdkA1 VAL 401 HA 0.08 0.03 0.61 -0.75 4.13 4.09 1xdkA1 VAL 401 HB -0.07 0.24 0.16 -0.04 2.12 2.42 1xdkA1 VAL 401 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 1xdkA1 VAL 401 HG23 0.22 0.05 -0.07 -0.04 0.95 1.11 1xdkA1 TYR 402 H 0.18 0.49 0.02 -0.55 8.29 8.43 1xdkA1 TYR 402 HA 0.36 -0.01 0.36 -0.75 4.56 4.52 1xdkA1 TYR 402 HB2 0.15 0.15 0.07 -0.04 3.06 3.39 1xdkA1 TYR 402 HB3 0.46 -0.07 0.05 -0.04 2.98 3.38 1xdkA1 TYR 402 HD2 0.10 -0.03 0.11 -0.04 7.15 7.30 1xdkA1 TYR 402 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.71 1xdkA1 ALA 403 H 0.18 0.32 -0.55 -0.55 8.40 7.80 1xdkA1 ALA 403 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1xdkA1 ALA 403 HB3 0.06 0.16 0.13 -0.04 1.41 1.72 1xdkA1 SER 404 H 0.06 0.48 -0.01 -0.55 8.46 8.45 1xdkA1 SER 404 HA 0.04 -0.05 0.30 -0.75 4.49 4.04 1xdkA1 SER 404 HB2 0.08 -0.04 0.16 -0.04 3.95 4.11 1xdkA1 SER 404 HB3 0.11 -0.13 0.18 -0.04 3.93 4.05 1xdkA1 LEU 405 H 0.07 0.73 0.02 -0.55 8.37 8.64 1xdkA1 LEU 405 HA 0.07 -0.08 0.34 -0.75 4.35 3.93 1xdkA1 LEU 405 HB2 0.08 -0.02 0.11 -0.04 1.64 1.77 1xdkA1 LEU 405 HB3 0.25 0.13 0.13 -0.04 1.64 2.10 1xdkA1 LEU 405 HG 0.68 0.03 -0.15 -0.04 1.64 2.15 1xdkA1 LEU 405 HD13 0.10 -0.04 0.02 -0.04 0.93 0.98 1xdkA1 LEU 405 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1xdkA1 GLU 406 H -0.22 0.60 -0.42 -0.55 8.60 8.01 1xdkA1 GLU 406 HA -0.56 -0.02 0.47 -0.75 4.29 3.42 1xdkA1 GLU 406 HB2 -1.68 0.05 0.14 -0.04 2.09 0.56 1xdkA1 GLU 406 HB3 -0.43 0.11 0.14 -0.04 1.99 1.78 1xdkA1 GLU 406 HG2 -0.28 -0.00 -0.10 -0.04 2.34 1.91 1xdkA1 GLU 406 HG3 -0.52 -0.08 0.10 -0.04 2.34 1.80 1xdkA1 ALA 407 H -0.11 0.50 -0.04 -0.55 8.40 8.21 1xdkA1 ALA 407 HA -0.12 0.00 0.47 -0.75 4.34 3.94 1xdkA1 ALA 407 HB3 -0.04 0.02 0.19 -0.04 1.41 1.54 1xdkA1 TYR 408 H 0.05 1.33 0.15 -0.55 8.29 9.27 1xdkA1 TYR 408 HA -0.28 -0.05 0.35 -0.75 4.56 3.83 1xdkA1 TYR 408 HB2 -0.01 -0.04 -0.04 -0.04 3.06 2.93 1xdkA1 TYR 408 HB3 0.00 0.12 0.09 -0.04 2.98 3.15 1xdkA1 TYR 408 HD2 0.09 0.03 -0.28 -0.04 7.15 6.95 1xdkA1 TYR 408 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.88 1xdkA1 CYS 409 H 0.15 0.68 -0.23 -0.55 8.50 8.54 1xdkA1 CYS 409 HA 0.41 -0.05 0.39 -0.75 4.58 4.58 1xdkA1 CYS 409 HB2 0.07 0.16 0.20 -0.04 2.97 3.35 1xdkA1 CYS 409 HB3 0.15 -0.08 0.03 -0.04 2.97 3.04 1xdkA1 LYS 410 H -0.08 0.42 -0.38 -0.55 8.42 7.83 1xdkA1 LYS 410 HA 0.00 0.00 0.47 -0.75 4.32 4.04 1xdkA1 LYS 410 HB2 -0.15 0.25 0.48 -0.04 1.87 2.41 1xdkA1 LYS 410 HB3 -0.06 -0.12 0.09 -0.04 1.79 1.67 1xdkA1 LYS 410 HG2 -0.04 -0.07 0.08 -0.04 1.46 1.38 1xdkA1 LYS 410 HG3 -0.09 0.37 0.11 -0.04 1.46 1.80 1xdkA1 LYS 410 HD2 -0.10 -0.08 -0.16 -0.04 1.69 1.30 1xdkA1 LYS 410 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.56 1xdkA1 LYS 410 HE2 -0.12 -0.02 -0.07 -0.04 2.99 2.74 1xdkA1 LYS 410 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.82 1xdkA1 HIS 411 H -0.50 0.41 0.07 -0.55 8.41 7.85 1xdkA1 HIS 411 HA -0.03 0.15 0.78 -0.75 4.63 4.77 1xdkA1 HIS 411 HB2 -0.06 -0.03 0.23 -0.04 3.26 3.37 1xdkA1 HIS 411 HB3 -0.04 -0.04 0.11 -0.04 3.20 3.19 1xdkA1 HIS 411 HD2 -0.05 -0.04 0.01 -0.04 6.97 6.84 1xdkA1 HIS 411 HE1 -0.37 -0.07 -0.01 -0.04 7.75 7.26 1xdkA1 LYS 412 H -0.02 0.23 -0.57 -0.55 8.42 7.51 1xdkA1 LYS 412 HA -0.07 0.18 1.08 -0.75 4.32 4.75 1xdkA1 LYS 412 HB2 -0.18 -0.05 -0.00 -0.04 1.87 1.60 1xdkA1 LYS 412 HB3 -0.08 0.11 0.08 -0.04 1.79 1.86 1xdkA1 LYS 412 HG2 -0.91 0.01 -0.00 -0.04 1.46 0.51 1xdkA1 LYS 412 HG3 -0.28 -0.02 0.15 -0.04 1.46 1.26 1xdkA1 LYS 412 HD2 -0.24 -0.04 0.02 -0.04 1.69 1.39 1xdkA1 LYS 412 HD3 0.28 -0.02 -0.03 -0.04 1.68 1.88 1xdkA1 LYS 412 HE2 0.25 -0.13 0.03 -0.04 2.99 3.10 1xdkA1 LYS 412 HE3 -0.08 0.03 0.03 -0.04 2.99 2.94 1xdkA1 TYR 413 H 0.12 0.42 0.09 -0.55 8.29 8.37 1xdkA1 TYR 413 HA 0.04 0.12 0.69 -0.75 4.56 4.65 1xdkA1 TYR 413 HB2 0.05 0.09 0.17 -0.04 3.06 3.33 1xdkA1 TYR 413 HB3 0.05 -0.07 0.23 -0.04 2.98 3.15 1xdkA1 TYR 413 HD2 0.08 0.02 0.03 -0.04 7.15 7.24 1xdkA1 TYR 413 HE2 0.16 -0.04 0.01 -0.04 6.85 6.94 1xdkA1 PRO 414 HA 0.06 0.18 0.49 -0.51 4.44 4.66 1xdkA1 PRO 414 HB2 0.03 -0.06 0.02 -0.04 2.28 2.23 1xdkA1 PRO 414 HB3 0.03 -0.01 0.12 -0.04 2.02 2.13 1xdkA1 PRO 414 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 1xdkA1 PRO 414 HG3 0.05 0.43 0.48 -0.04 2.03 2.95 1xdkA1 PRO 414 HD2 0.02 0.11 -0.26 -0.04 3.68 3.50 1xdkA1 PRO 414 HD3 0.02 -0.16 -0.34 -0.04 3.65 3.12 1xdkA1 GLU 415 H 0.07 0.07 -0.37 -0.55 8.60 7.82 1xdkA1 GLU 415 HA 0.04 0.04 0.46 -0.75 4.29 4.08 1xdkA1 GLU 415 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 1xdkA1 GLU 415 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 1xdkA1 GLU 415 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 1xdkA1 GLU 415 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.30 1xdkA1 GLN 416 H 0.09 0.73 -0.29 -0.55 8.47 8.46 1xdkA1 GLN 416 HA 0.05 0.14 0.92 -0.75 4.36 4.71 1xdkA1 GLN 416 HB2 0.10 0.14 0.20 -0.04 2.15 2.55 1xdkA1 GLN 416 HB3 0.04 -0.18 -0.00 -0.04 2.02 1.83 1xdkA1 GLN 416 HG2 0.05 0.02 -0.07 -0.04 2.40 2.35 1xdkA1 GLN 416 HG3 0.10 0.01 -0.04 -0.04 2.39 2.42 1xdkA1 GLN 416 HE21 -0.02 0.06 0.00 -0.04 6.97 6.97 1xdkA1 GLN 416 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1xdkA1 PRO 417 HA 0.04 0.15 0.45 -0.51 4.44 4.58 1xdkA1 PRO 417 HB2 0.03 -0.04 0.11 -0.04 2.28 2.34 1xdkA1 PRO 417 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 1xdkA1 PRO 417 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 1xdkA1 PRO 417 HG3 0.03 0.12 0.06 -0.04 2.03 2.20 1xdkA1 PRO 417 HD2 0.03 -0.07 0.21 -0.04 3.68 3.81 1xdkA1 PRO 417 HD3 0.03 0.42 0.35 -0.04 3.65 4.42 1xdkA1 GLY 418 H 0.03 0.19 0.01 -0.55 8.43 8.12 1xdkA1 GLY 418 HA2 0.06 0.07 0.42 -0.51 4.01 4.05 1xdkA1 GLY 418 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 1xdkA1 ARG 419 H 0.06 0.34 -0.81 -0.55 8.46 7.49 1xdkA1 ARG 419 HA -0.01 0.06 0.30 -0.75 4.34 3.93 1xdkA1 ARG 419 HB2 0.02 0.11 0.06 -0.04 1.90 2.06 1xdkA1 ARG 419 HB3 0.09 -0.02 0.09 -0.04 1.80 1.92 1xdkA1 ARG 419 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1xdkA1 ARG 419 HG3 -0.02 -0.07 -0.19 -0.04 1.67 1.34 1xdkA1 ARG 419 HD2 -0.19 -0.02 0.02 -0.04 3.22 2.99 1xdkA1 ARG 419 HD3 -0.35 0.06 0.04 -0.04 3.22 2.92 1xdkA1 PHE 420 H 0.22 0.26 -0.13 -0.55 8.34 8.13 1xdkA1 PHE 420 HA 0.01 0.02 0.21 -0.75 4.62 4.10 1xdkA1 PHE 420 HB2 0.03 0.08 0.12 -0.04 3.15 3.34 1xdkA1 PHE 420 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 1xdkA1 PHE 420 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 1xdkA1 PHE 420 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.33 1xdkA1 PHE 420 HZ 0.31 -0.07 0.07 -0.04 7.32 7.59 1xdkA1 ALA 421 H 0.09 0.11 -0.21 -0.55 8.40 7.84 1xdkA1 ALA 421 HA -0.16 0.02 0.43 -0.75 4.34 3.88 1xdkA1 ALA 421 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1xdkA1 LYS 422 H -0.02 0.49 -0.00 -0.55 8.42 8.33 1xdkA1 LYS 422 HA -0.05 -0.06 0.31 -0.75 4.32 3.77 1xdkA1 LYS 422 HB2 -0.03 0.17 0.11 -0.04 1.87 2.08 1xdkA1 LYS 422 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 1xdkA1 LYS 422 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.36 1xdkA1 LYS 422 HG3 -0.01 0.18 0.09 -0.04 1.46 1.68 1xdkA1 LYS 422 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 1xdkA1 LYS 422 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 1xdkA1 LYS 422 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xdkA1 LYS 422 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xdkA1 LEU 423 H -0.08 0.45 -0.32 -0.55 8.37 7.87 1xdkA1 LEU 423 HA -0.08 0.10 0.60 -0.75 4.35 4.21 1xdkA1 LEU 423 HB2 -0.07 0.11 0.05 -0.04 1.64 1.69 1xdkA1 LEU 423 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.43 1xdkA1 LEU 423 HG -0.03 -0.09 -0.03 -0.04 1.64 1.44 1xdkA1 LEU 423 HD13 -0.08 0.00 -0.04 -0.04 0.93 0.77 1xdkA1 LEU 423 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 1xdkA1 LEU 424 H -0.18 0.64 0.06 -0.55 8.37 8.33 1xdkA1 LEU 424 HA -0.12 0.04 0.62 -0.75 4.35 4.13 1xdkA1 LEU 424 HB2 -0.24 0.24 0.28 -0.04 1.64 1.88 1xdkA1 LEU 424 HB3 -0.13 -0.09 0.07 -0.04 1.64 1.46 1xdkA1 LEU 424 HG -0.67 0.13 0.06 -0.04 1.64 1.12 1xdkA1 LEU 424 HD13 -0.30 -0.03 -0.01 -0.04 0.93 0.55 1xdkA1 LEU 424 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 1xdkA1 LEU 425 H -0.09 0.41 -0.16 -0.55 8.37 7.98 1xdkA1 LEU 425 HA -0.06 0.07 0.52 -0.75 4.35 4.12 1xdkA1 LEU 425 HB2 -0.05 0.10 0.01 -0.04 1.64 1.65 1xdkA1 LEU 425 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.64 1xdkA1 LEU 425 HG -0.06 0.07 -0.10 -0.04 1.64 1.50 1xdkA1 LEU 425 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1xdkA1 LEU 425 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 1xdkA1 ARG 426 H -0.07 0.27 -0.63 -0.55 8.46 7.47 1xdkA1 ARG 426 HA -0.06 0.14 0.69 -0.75 4.34 4.36 1xdkA1 ARG 426 HB2 -0.08 0.09 0.01 -0.04 1.90 1.88 1xdkA1 ARG 426 HB3 -0.07 -0.03 0.10 -0.04 1.80 1.75 1xdkA1 ARG 426 HG2 -0.06 0.13 0.01 -0.04 1.67 1.70 1xdkA1 ARG 426 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.56 1xdkA1 ARG 426 HD2 -0.05 -0.03 -0.06 -0.04 3.22 3.04 1xdkA1 ARG 426 HD3 -0.05 0.08 0.09 -0.04 3.22 3.29 1xdkA1 LEU 427 H -0.07 0.35 -0.23 -0.55 8.37 7.87 1xdkA1 LEU 427 HA -0.08 0.02 0.36 -0.75 4.35 3.90 1xdkA1 LEU 427 HB2 -0.05 0.43 0.23 -0.04 1.64 2.20 1xdkA1 LEU 427 HB3 -0.05 -0.06 -0.02 -0.04 1.64 1.47 1xdkA1 LEU 427 HG -0.08 0.05 0.14 -0.04 1.64 1.71 1xdkA1 LEU 427 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1xdkA1 LEU 427 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.68 1xdkA1 PRO 428 HA -0.04 0.09 0.52 -0.51 4.44 4.50 1xdkA1 PRO 428 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 1xdkA1 PRO 428 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1xdkA1 PRO 428 HG2 -0.04 0.06 0.02 -0.04 2.03 2.03 1xdkA1 PRO 428 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 1xdkA1 PRO 428 HD2 -0.05 0.19 -0.43 -0.04 3.68 3.35 1xdkA1 PRO 428 HD3 -0.05 0.39 0.13 -0.04 3.65 4.08 1xdkA1 ALA 429 H -0.05 0.31 -0.26 -0.55 8.40 7.85 1xdkA1 ALA 429 HA -0.05 -0.01 0.43 -0.75 4.34 3.95 1xdkA1 ALA 429 HB3 -0.06 0.06 0.10 -0.04 1.41 1.48 1xdkA1 LEU 430 H -0.08 0.68 -0.18 -0.55 8.37 8.25 1xdkA1 LEU 430 HA -0.12 -0.04 0.27 -0.75 4.35 3.71 1xdkA1 LEU 430 HB2 -0.11 0.06 0.03 -0.04 1.64 1.57 1xdkA1 LEU 430 HB3 -0.10 0.17 0.06 -0.04 1.64 1.73 1xdkA1 LEU 430 HG -0.14 -0.10 -0.18 -0.04 1.64 1.18 1xdkA1 LEU 430 HD13 -0.19 -0.01 -0.00 -0.04 0.93 0.69 1xdkA1 LEU 430 HD23 -0.14 0.07 -0.11 -0.04 0.89 0.66 1xdkA1 ARG 431 H -0.07 0.35 -0.47 -0.55 8.46 7.71 1xdkA1 ARG 431 HA -0.09 -0.00 0.43 -0.75 4.34 3.93 1xdkA1 ARG 431 HB2 -0.06 0.03 0.10 -0.04 1.90 1.93 1xdkA1 ARG 431 HB3 -0.05 0.10 0.26 -0.04 1.80 2.06 1xdkA1 ARG 431 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 1xdkA1 ARG 431 HG3 -0.04 -0.00 -0.15 -0.04 1.67 1.43 1xdkA1 ARG 431 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.03 1xdkA1 ARG 431 HD3 -0.06 -0.08 -0.04 -0.04 3.22 2.99 1xdkA1 SER 432 H -0.06 0.75 -0.04 -0.55 8.46 8.57 1xdkA1 SER 432 HA -0.04 -0.00 0.37 -0.75 4.49 4.06 1xdkA1 SER 432 HB2 -0.05 0.21 0.22 -0.04 3.95 4.29 1xdkA1 SER 432 HB3 -0.04 -0.03 0.08 -0.04 3.93 3.89 1xdkA1 ILE 433 H -0.07 0.82 -0.03 -0.55 8.25 8.42 1xdkA1 ILE 433 HA -0.04 -0.04 0.38 -0.75 4.18 3.73 1xdkA1 ILE 433 HB -0.09 0.14 0.03 -0.04 1.89 1.93 1xdkA1 ILE 433 HG12 -0.05 -0.10 -0.08 -0.04 1.49 1.22 1xdkA1 ILE 433 HG13 -0.05 0.02 0.00 -0.04 1.21 1.14 1xdkA1 ILE 433 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.56 1xdkA1 ILE 433 HD13 -0.08 0.00 -0.28 -0.04 0.88 0.49 1xdkA1 GLY 434 H -0.11 0.69 -0.20 -0.55 8.43 8.26 1xdkA1 GLY 434 HA2 -0.15 -0.08 0.25 -0.51 4.01 3.52 1xdkA1 GLY 434 HA3 -0.17 0.11 0.27 -0.51 4.01 3.71 1xdkA1 LEU 435 H -0.09 0.67 -0.31 -0.55 8.37 8.09 1xdkA1 LEU 435 HA -0.08 0.02 0.44 -0.75 4.35 3.96 1xdkA1 LEU 435 HB2 -0.05 0.27 0.22 -0.04 1.64 2.03 1xdkA1 LEU 435 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 1xdkA1 LEU 435 HG -0.07 0.07 0.05 -0.04 1.64 1.65 1xdkA1 LEU 435 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1xdkA1 LEU 435 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1xdkA1 LYS 436 H -0.05 0.46 -0.10 -0.55 8.42 8.18 1xdkA1 LYS 436 HA -0.07 0.02 0.43 -0.75 4.32 3.95 1xdkA1 LYS 436 HB2 -0.01 0.13 0.17 -0.04 1.87 2.11 1xdkA1 LYS 436 HB3 0.04 0.02 0.12 -0.04 1.79 1.93 1xdkA1 LYS 436 HG2 0.06 -0.05 -0.01 -0.04 1.46 1.42 1xdkA1 LYS 436 HG3 0.08 -0.07 -0.05 -0.04 1.46 1.38 1xdkA1 LYS 436 HD2 -0.08 0.02 0.05 -0.04 1.69 1.64 1xdkA1 LYS 436 HD3 -0.03 0.03 0.01 -0.04 1.68 1.64 1xdkA1 LYS 436 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.87 1xdkA1 LYS 436 HE3 -0.29 -0.03 0.01 -0.04 2.99 2.64 1xdkA1 CYS 437 H -0.00 0.64 -0.06 -0.55 8.50 8.54 1xdkA1 CYS 437 HA 0.17 -0.06 0.39 -0.75 4.58 4.34 1xdkA1 CYS 437 HB2 -0.08 0.19 0.10 -0.04 2.97 3.14 1xdkA1 CYS 437 HB3 -0.00 -0.05 -0.06 -0.04 2.97 2.82 1xdkA1 LEU 438 H -0.12 0.63 -0.23 -0.55 8.37 8.11 1xdkA1 LEU 438 HA -0.26 -0.03 0.39 -0.75 4.35 3.69 1xdkA1 LEU 438 HB2 -0.17 0.29 0.24 -0.04 1.64 1.96 1xdkA1 LEU 438 HB3 -0.06 0.07 0.05 -0.04 1.64 1.66 1xdkA1 LEU 438 HG -0.33 -0.03 0.04 -0.04 1.64 1.27 1xdkA1 LEU 438 HD13 0.13 0.01 -0.00 -0.04 0.93 1.03 1xdkA1 LEU 438 HD23 -0.38 -0.02 0.05 -0.04 0.89 0.50 1xdkA1 GLU 439 H -0.07 0.38 -0.30 -0.55 8.60 8.07 1xdkA1 GLU 439 HA 0.10 0.02 0.47 -0.75 4.29 4.13 1xdkA1 GLU 439 HB2 -0.06 0.05 0.15 -0.04 2.09 2.19 1xdkA1 GLU 439 HB3 -0.23 0.18 0.24 -0.04 1.99 2.15 1xdkA1 GLU 439 HG2 -0.18 -0.04 -0.14 -0.04 2.34 1.94 1xdkA1 GLU 439 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1xdkA1 HIS 440 H -0.10 0.51 -0.04 -0.55 8.41 8.23 1xdkA1 HIS 440 HA -0.23 0.02 0.43 -0.75 4.63 4.09 1xdkA1 HIS 440 HB2 -0.07 0.12 0.16 -0.04 3.26 3.43 1xdkA1 HIS 440 HB3 -0.37 -0.07 -0.02 -0.04 3.20 2.70 1xdkA1 HIS 440 HD2 -0.05 -0.00 -0.31 -0.04 6.97 6.57 1xdkA1 HIS 440 HE1 -0.12 0.01 0.02 -0.04 7.75 7.62 1xdkA1 LEU 441 H -0.02 0.66 -0.07 -0.55 8.37 8.38 1xdkA1 LEU 441 HA 0.21 -0.05 0.45 -0.75 4.35 4.20 1xdkA1 LEU 441 HB2 -0.21 0.15 0.12 -0.04 1.64 1.66 1xdkA1 LEU 441 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.48 1xdkA1 LEU 441 HG 0.14 -0.01 -0.02 -0.04 1.64 1.72 1xdkA1 LEU 441 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 1xdkA1 LEU 441 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 1xdkA1 PHE 442 H -0.25 0.55 -0.18 -0.55 8.34 7.91 1xdkA1 PHE 442 HA 0.06 0.05 0.50 -0.75 4.62 4.47 1xdkA1 PHE 442 HB2 0.01 0.12 0.19 -0.04 3.15 3.43 1xdkA1 PHE 442 HB3 0.01 -0.07 0.08 -0.04 3.06 3.04 1xdkA1 PHE 442 HD2 0.03 -0.04 0.03 -0.04 7.28 7.25 1xdkA1 PHE 442 HE2 0.05 0.12 0.05 -0.04 7.38 7.55 1xdkA1 PHE 442 HZ 0.09 0.04 0.01 -0.04 7.32 7.42 1xdkA1 PHE 443 H 0.11 0.41 -0.27 -0.55 8.34 8.04 1xdkA1 PHE 443 HA -0.00 0.03 0.41 -0.75 4.62 4.30 1xdkA1 PHE 443 HB2 -0.14 0.01 0.12 -0.04 3.15 3.11 1xdkA1 PHE 443 HB3 -0.38 0.15 0.21 -0.04 3.06 2.99 1xdkA1 PHE 443 HD2 -0.16 0.01 -0.17 -0.04 7.28 6.91 1xdkA1 PHE 443 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 1xdkA1 PHE 443 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 1xdkA1 PHE 444 H -0.05 0.62 -0.00 -0.55 8.34 8.35 1xdkA1 PHE 444 HA 0.14 -0.01 0.37 -0.75 4.62 4.37 1xdkA1 PHE 444 HB2 0.10 0.11 0.08 -0.04 3.15 3.39 1xdkA1 PHE 444 HB3 0.08 -0.12 0.05 -0.04 3.06 3.03 1xdkA1 PHE 444 HD2 0.17 -0.01 -0.08 -0.04 7.28 7.33 1xdkA1 PHE 444 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.34 1xdkA1 PHE 444 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1xdkA1 LYS 445 H 0.12 0.32 -0.76 -0.55 8.42 7.55 1xdkA1 LYS 445 HA 0.10 0.11 0.77 -0.75 4.32 4.54 1xdkA1 LYS 445 HB2 0.14 0.04 0.05 -0.04 1.87 2.05 1xdkA1 LYS 445 HB3 0.17 0.12 0.21 -0.04 1.79 2.25 1xdkA1 LYS 445 HG2 0.08 -0.07 -0.01 -0.04 1.46 1.42 1xdkA1 LYS 445 HG3 0.11 -0.03 0.01 -0.04 1.46 1.51 1xdkA1 LYS 445 HD2 0.27 0.05 0.02 -0.04 1.69 1.99 1xdkA1 LYS 445 HD3 0.14 -0.02 -0.04 -0.04 1.68 1.71 1xdkA1 LYS 445 HE2 0.11 0.03 -0.00 -0.04 2.99 3.09 1xdkA1 LYS 445 HE3 0.08 -0.07 -0.02 -0.04 2.99 2.94 1xdkA1 LEU 446 H 0.00 0.70 0.13 -0.55 8.37 8.66 1xdkA1 LEU 446 HA -0.02 0.09 0.64 -0.75 4.35 4.30 1xdkA1 LEU 446 HB2 -0.07 0.10 0.19 -0.04 1.64 1.82 1xdkA1 LEU 446 HB3 -0.07 -0.05 0.28 -0.04 1.64 1.77 1xdkA1 LEU 446 HG -0.01 -0.03 0.08 -0.04 1.64 1.63 1xdkA1 LEU 446 HD13 0.07 0.04 0.01 -0.04 0.93 1.01 1xdkA1 LEU 446 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1xdkA1 ILE 447 H -0.05 0.12 -0.90 -0.55 8.25 6.86 1xdkA1 ILE 447 HA -0.12 0.09 0.56 -0.75 4.18 3.95 1xdkA1 ILE 447 HB -0.17 0.10 -0.06 -0.04 1.89 1.72 1xdkA1 ILE 447 HG12 -0.69 0.07 -0.39 -0.04 1.49 0.44 1xdkA1 ILE 447 HG13 -1.51 -0.07 -0.05 -0.04 1.21 -0.46 1xdkA1 ILE 447 HG23 0.01 -0.05 0.10 -0.04 0.93 0.96 1xdkA1 ILE 447 HD13 -0.24 -0.02 0.09 -0.04 0.88 0.67 1xdkA1 GLY 448 H -0.01 0.23 -0.03 -0.55 8.43 8.08 1xdkA1 GLY 448 HA2 0.03 0.19 0.40 -0.51 4.01 4.12 1xdkA1 GLY 448 HA3 0.01 -0.03 0.34 -0.51 4.01 3.81 1xdkA1 ASP 449 H 0.05 0.09 -0.39 -0.55 8.40 7.60 1xdkA1 ASP 449 HA 0.02 0.16 0.76 -0.75 4.63 4.82 1xdkA1 ASP 449 HB2 0.07 0.07 0.12 -0.04 2.71 2.93 1xdkA1 ASP 449 HB3 0.04 -0.09 -0.05 -0.04 2.70 2.56 1xdkA1 THR 450 H 0.06 0.24 0.05 -0.55 8.28 8.08 1xdkA1 THR 450 HA -0.03 0.11 0.61 -0.75 4.39 4.33 1xdkA1 THR 450 HB 0.04 0.06 -0.07 -0.04 4.32 4.31 1xdkA1 THR 450 HG23 -0.09 -0.01 -0.22 -0.04 1.22 0.85 1xdkA1 PRO 451 HA 0.01 0.13 0.47 -0.51 4.44 4.54 1xdkA1 PRO 451 HB2 -0.00 -0.05 0.11 -0.04 2.28 2.30 1xdkA1 PRO 451 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 1xdkA1 PRO 451 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 1xdkA1 PRO 451 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 1xdkA1 PRO 451 HD2 -0.03 -0.03 0.17 -0.04 3.68 3.75 1xdkA1 PRO 451 HD3 -0.03 0.16 0.28 -0.04 3.65 4.02 1xdkA1 ILE 452 H 0.02 0.31 0.16 -0.55 8.25 8.19 1xdkA1 ILE 452 HA 0.01 0.03 0.64 -0.75 4.18 4.11 1xdkA1 ILE 452 HB 0.04 0.03 0.11 -0.04 1.89 2.03 1xdkA1 ILE 452 HG12 0.06 -0.08 -0.16 -0.04 1.49 1.27 1xdkA1 ILE 452 HG13 0.05 0.14 -0.26 -0.04 1.21 1.09 1xdkA1 ILE 452 HG23 0.02 0.04 -0.17 -0.04 0.93 0.77 1xdkA1 ILE 452 HD13 0.09 0.01 -0.10 -0.04 0.88 0.84 1xdkA1 ASP 453 H 0.00 0.11 0.06 -0.55 8.40 8.03 1xdkA1 ASP 453 HA 0.03 0.17 0.45 -0.75 4.63 4.52 1xdkA1 ASP 453 HB2 0.03 -0.08 0.11 -0.04 2.71 2.72 1xdkA1 ASP 453 HB3 0.07 -0.12 0.19 -0.04 2.70 2.80 1xdkA1 THR 454 H 0.06 0.13 0.14 -0.55 8.28 8.07 1xdkA1 THR 454 HA 0.03 0.24 0.44 -0.75 4.39 4.35 1xdkA1 THR 454 HB 0.05 0.06 -0.01 -0.04 4.32 4.37 1xdkA1 THR 454 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1xdkA1 PHE 455 H 0.12 0.11 0.03 -0.55 8.34 8.05 1xdkA1 PHE 455 HA -0.20 0.15 0.49 -0.75 4.62 4.32 1xdkA1 PHE 455 HB2 -0.56 0.04 0.18 -0.04 3.15 2.76 1xdkA1 PHE 455 HB3 -0.49 -0.04 0.18 -0.04 3.06 2.66 1xdkA1 PHE 455 HD2 -1.15 -0.01 0.11 -0.04 7.28 6.19 1xdkA1 PHE 455 HE2 -0.29 0.05 -0.23 -0.04 7.38 6.86 1xdkA1 PHE 455 HZ -0.16 0.06 -0.10 -0.04 7.32 7.09 1xdkA1 LEU 456 H -0.16 0.06 -0.09 -0.55 8.37 7.64 1xdkA1 LEU 456 HA -0.64 0.06 0.26 -0.75 4.35 3.27 1xdkA1 LEU 456 HB2 -0.27 -0.10 0.08 -0.04 1.64 1.30 1xdkA1 LEU 456 HB3 -0.12 0.04 -0.02 -0.04 1.64 1.50 1xdkA1 LEU 456 HG -0.06 0.08 -0.18 -0.04 1.64 1.44 1xdkA1 LEU 456 HD13 -0.29 -0.00 -0.04 -0.04 0.93 0.56 1xdkA1 LEU 456 HD23 -0.03 -0.02 0.06 -0.04 0.89 0.86 1xdkA1 MET 457 H -0.04 0.08 -0.85 -0.55 8.47 7.11 1xdkA1 MET 457 HA 0.01 0.06 0.38 -0.75 4.52 4.21 1xdkA1 MET 457 HB2 0.02 0.03 0.17 -0.04 2.15 2.32 1xdkA1 MET 457 HB3 0.03 -0.02 -0.07 -0.04 2.03 1.93 1xdkA1 MET 457 HG2 0.03 -0.10 -0.10 -0.04 2.63 2.42 1xdkA1 MET 457 HG3 0.03 0.04 -0.10 -0.04 2.56 2.49 1xdkA1 MET 457 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1xdkA1 GLU 458 H -0.00 0.53 -0.11 -0.55 8.60 8.48 1xdkA1 GLU 458 HA 0.04 0.09 0.56 -0.75 4.29 4.23 1xdkA1 GLU 458 HB2 0.07 0.03 0.19 -0.04 2.09 2.33 1xdkA1 GLU 458 HB3 0.10 0.03 0.16 -0.04 1.99 2.24 1xdkA1 GLU 458 HG2 0.06 0.04 -0.07 -0.04 2.34 2.32 1xdkA1 GLU 458 HG3 0.05 -0.01 0.05 -0.04 2.34 2.38 1xdkA1 MET 459 H -0.19 0.32 -0.06 -0.55 8.47 7.99 1xdkA1 MET 459 HA -0.01 0.09 0.46 -0.75 4.52 4.31 1xdkA1 MET 459 HB2 -0.84 0.05 -0.01 -0.04 2.15 1.31 1xdkA1 MET 459 HB3 -0.78 -0.00 0.08 -0.04 2.03 1.29 1xdkA1 MET 459 HG2 -0.55 0.06 -0.01 -0.04 2.63 2.09 1xdkA1 MET 459 HG3 -1.32 -0.10 -0.08 -0.04 2.56 1.02 1xdkA1 MET 459 HE3 -0.38 -0.02 -0.14 -0.04 2.10 1.52 1xdkA1 LEU 460 H 0.03 0.06 -0.91 -0.55 8.37 7.01 1xdkA1 LEU 460 HA 0.37 0.13 0.74 -0.75 4.35 4.83 1xdkA1 LEU 460 HB2 0.10 0.06 0.07 -0.04 1.64 1.83 1xdkA1 LEU 460 HB3 0.27 -0.06 0.08 -0.04 1.64 1.89 1xdkA1 LEU 460 HG 0.08 0.09 -0.06 -0.04 1.64 1.71 1xdkA1 LEU 460 HD13 0.07 -0.04 -0.11 -0.04 0.93 0.81 1xdkA1 LEU 460 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1xdkA1 GLU 461 H 0.11 0.41 -0.40 -0.55 8.60 8.17 1xdkA1 GLU 461 HA 0.10 0.09 1.02 -0.75 4.29 4.74 1xdkA1 GLU 461 HB2 0.07 0.20 0.12 -0.04 2.09 2.44 1xdkA1 GLU 461 HB3 0.06 0.01 0.02 -0.04 1.99 2.03 1xdkA1 GLU 461 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 1xdkA1 GLU 461 HG3 0.04 -0.08 0.14 -0.04 2.34 2.41 1xdkA1 ALA 462 H 0.03 0.06 0.13 -0.55 8.40 8.07 1xdkA1 ALA 462 HA 0.05 0.17 0.50 -0.75 4.34 4.32 1xdkA1 ALA 462 HB3 0.00 -0.02 0.07 -0.04 1.41 1.43 1xdkA1 PRO 463 HA 0.03 0.15 0.29 -0.51 4.44 4.40 1xdkA1 PRO 463 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 1xdkA1 PRO 463 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 1xdkA1 PRO 463 HG2 0.03 -0.01 0.06 -0.04 2.03 2.06 1xdkA1 PRO 463 HG3 0.04 0.05 0.05 -0.04 2.03 2.12 1xdkA1 PRO 463 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1xdkA1 PRO 463 HD3 0.06 0.24 0.15 -0.04 3.65 4.06