============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 37 1.000 10.448 105.956 24.706 -99.200 -91.000 TRP 42 1.040 4.314 92.988 30.080 -99.200 -91.000 TRP6 42 1.020 3.768 91.850 28.080 -99.200 -91.000 HIS 48 0.900 10.575 79.406 29.288 -99.200 -91.000 PHE 49 1.000 9.625 88.656 24.018 -99.200 -91.000 TRP 65 1.040 2.197 98.258 18.115 -99.200 -91.000 TRP6 65 1.020 1.048 100.288 18.481 -99.200 -91.000 HIS 75 0.900 -7.232 94.625 35.147 -99.200 -91.000 HIS 91 0.900 -9.465 109.748 35.723 -99.200 -91.000 HIS 93 0.900 -17.452 111.569 29.678 -99.200 -91.000 HIS 98 0.900 -18.550 109.451 20.880 -99.200 -91.000 PHE 106 1.000 -12.952 106.584 25.177 -99.200 -91.000 PHE 136 1.000 5.270 83.995 24.606 -99.200 -91.000 TYR 157 0.840 -4.231 79.318 24.484 -99.200 -91.000 TYR 163 0.840 -4.656 82.991 38.931 -99.200 -91.000 HIS 166 0.900 -4.773 77.497 43.947 -99.200 -91.000 TYR 168 0.840 -10.976 83.957 40.345 -99.200 -91.000 PHE 175 1.000 -8.206 78.701 29.787 -99.200 -91.000 HIS 195 0.900 -9.805 106.210 14.135 -99.200 -91.000 PHE 197 1.000 -3.655 106.638 7.339 -99.200 -91.000 PHE 198 1.000 -7.008 110.694 10.840 -99.200 -91.000 PHE 199 1.000 -5.625 109.593 18.091 -99.200 -91.000 PHE 210 1.000 10.350 102.980 20.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dkfA1 SER 230 HA 0.00 -0.05 0.13 -0.75 4.49 3.82 1dkfA1 SER 230 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1dkfA1 SER 230 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 1dkfA1 ALA 231 H 0.00 0.27 0.09 -0.55 8.40 8.21 1dkfA1 ALA 231 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1dkfA1 ALA 231 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1dkfA1 ASN 232 H 0.02 0.12 -0.06 -0.55 8.53 8.06 1dkfA1 ASN 232 HA 0.04 0.20 0.31 -0.75 4.76 4.55 1dkfA1 ASN 232 HB2 0.04 0.02 0.11 -0.04 2.88 3.00 1dkfA1 ASN 232 HB3 0.03 0.05 -0.08 -0.04 2.79 2.75 1dkfA1 ASN 232 HD21 0.04 -0.29 0.17 -0.04 7.03 6.92 1dkfA1 ASN 232 HD22 0.03 0.16 -0.11 -0.04 7.74 7.78 1dkfA1 GLU 233 H 0.02 0.01 -0.56 -0.55 8.60 7.52 1dkfA1 GLU 233 HA 0.02 -0.02 0.27 -0.75 4.29 3.81 1dkfA1 GLU 233 HB2 0.02 0.25 0.07 -0.04 2.09 2.38 1dkfA1 GLU 233 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 1dkfA1 GLU 233 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.20 1dkfA1 GLU 233 HG3 0.01 -0.11 0.01 -0.04 2.34 2.21 1dkfA1 ASP 234 H 0.03 0.41 -0.34 -0.55 8.40 7.96 1dkfA1 ASP 234 HA 0.09 0.01 0.44 -0.75 4.63 4.42 1dkfA1 ASP 234 HB2 0.03 0.19 0.17 -0.04 2.71 3.07 1dkfA1 ASP 234 HB3 0.04 -0.05 -0.04 -0.04 2.70 2.60 1dkfA1 MET 235 H 0.05 0.32 -0.12 -0.55 8.47 8.18 1dkfA1 MET 235 HA 0.05 0.20 0.77 -0.75 4.52 4.79 1dkfA1 MET 235 HB2 0.05 0.04 -0.07 -0.04 2.15 2.13 1dkfA1 MET 235 HB3 0.06 -0.12 0.04 -0.04 2.03 1.97 1dkfA1 MET 235 HG2 0.08 0.05 -0.20 -0.04 2.63 2.52 1dkfA1 MET 235 HG3 0.08 -0.10 -0.25 -0.04 2.56 2.24 1dkfA1 MET 235 HE3 0.20 0.04 -0.03 -0.04 2.10 2.26 1dkfA1 PRO 236 HA 0.02 -0.03 0.51 -0.51 4.44 4.42 1dkfA1 PRO 236 HB2 -0.02 -0.15 0.18 -0.04 2.28 2.26 1dkfA1 PRO 236 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 1dkfA1 PRO 236 HG2 -0.04 0.01 0.06 -0.04 2.03 2.02 1dkfA1 PRO 236 HG3 -0.00 0.16 0.02 -0.04 2.03 2.17 1dkfA1 PRO 236 HD2 -0.04 0.03 0.10 -0.04 3.68 3.74 1dkfA1 PRO 236 HD3 0.01 0.36 -0.55 -0.04 3.65 3.43 1dkfA1 VAL 237 H 0.03 0.19 0.31 -0.55 8.24 8.23 1dkfA1 VAL 237 HA -0.03 0.12 0.41 -0.75 4.13 3.88 1dkfA1 VAL 237 HB 0.07 -0.00 0.21 -0.04 2.12 2.35 1dkfA1 VAL 237 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1dkfA1 VAL 237 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 1dkfA1 GLU 238 H 0.02 0.11 -0.18 -0.55 8.60 8.01 1dkfA1 GLU 238 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1dkfA1 GLU 238 HB2 0.02 0.08 -0.05 -0.04 2.09 2.10 1dkfA1 GLU 238 HB3 0.04 0.03 0.07 -0.04 1.99 2.08 1dkfA1 GLU 238 HG2 0.02 -0.10 -0.01 -0.04 2.34 2.20 1dkfA1 GLU 238 HG3 0.02 0.09 -0.02 -0.04 2.34 2.38 1dkfA1 LYS 239 H -0.01 0.23 -0.32 -0.55 8.42 7.77 1dkfA1 LYS 239 HA -0.02 0.09 0.58 -0.75 4.32 4.21 1dkfA1 LYS 239 HB2 -0.03 -0.11 0.12 -0.04 1.87 1.81 1dkfA1 LYS 239 HB3 -0.05 0.13 0.06 -0.04 1.79 1.89 1dkfA1 LYS 239 HG2 -0.07 0.09 0.09 -0.04 1.46 1.54 1dkfA1 LYS 239 HG3 -0.04 -0.01 0.16 -0.04 1.46 1.53 1dkfA1 LYS 239 HD2 -0.03 -0.08 0.03 -0.04 1.69 1.57 1dkfA1 LYS 239 HD3 -0.05 0.02 0.05 -0.04 1.68 1.65 1dkfA1 LYS 239 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1dkfA1 LYS 239 HE3 -0.04 0.05 0.03 -0.04 2.99 2.99 1dkfA1 ILE 240 H -0.02 0.25 -0.33 -0.55 8.25 7.61 1dkfA1 ILE 240 HA -0.07 0.21 0.66 -0.75 4.18 4.22 1dkfA1 ILE 240 HB -0.02 0.07 0.16 -0.04 1.89 2.05 1dkfA1 ILE 240 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.44 1dkfA1 ILE 240 HG13 -0.01 0.15 -0.10 -0.04 1.21 1.21 1dkfA1 ILE 240 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 1dkfA1 ILE 240 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1dkfA1 LEU 241 H -0.02 0.57 0.12 -0.55 8.37 8.50 1dkfA1 LEU 241 HA 0.02 0.05 0.39 -0.75 4.35 4.05 1dkfA1 LEU 241 HB2 -0.03 -0.08 0.11 -0.04 1.64 1.60 1dkfA1 LEU 241 HB3 -0.00 0.07 0.17 -0.04 1.64 1.84 1dkfA1 LEU 241 HG 0.02 0.07 -0.30 -0.04 1.64 1.39 1dkfA1 LEU 241 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1dkfA1 LEU 241 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1dkfA1 GLU 242 H -0.00 0.22 -0.67 -0.55 8.60 7.61 1dkfA1 GLU 242 HA 0.02 0.00 0.38 -0.75 4.29 3.93 1dkfA1 GLU 242 HB2 -0.01 0.05 0.12 -0.04 2.09 2.20 1dkfA1 GLU 242 HB3 -0.01 0.07 -0.08 -0.04 1.99 1.93 1dkfA1 GLU 242 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1dkfA1 GLU 242 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1dkfA1 ALA 243 H -0.02 0.35 -0.26 -0.55 8.40 7.92 1dkfA1 ALA 243 HA 0.01 0.03 0.44 -0.75 4.34 4.06 1dkfA1 ALA 243 HB3 -0.32 0.08 0.02 -0.04 1.41 1.15 1dkfA1 GLU 244 H 0.15 0.46 -0.23 -0.55 8.60 8.43 1dkfA1 GLU 244 HA 0.26 0.01 0.31 -0.75 4.29 4.12 1dkfA1 GLU 244 HB2 0.12 0.05 0.15 -0.04 2.09 2.37 1dkfA1 GLU 244 HB3 0.07 0.04 0.09 -0.04 1.99 2.15 1dkfA1 GLU 244 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1dkfA1 GLU 244 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.24 1dkfA1 LEU 245 H 0.07 0.51 -0.13 -0.55 8.37 8.28 1dkfA1 LEU 245 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 1dkfA1 LEU 245 HB2 0.04 0.09 0.11 -0.04 1.64 1.84 1dkfA1 LEU 245 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.60 1dkfA1 LEU 245 HG 0.04 0.09 0.07 -0.04 1.64 1.80 1dkfA1 LEU 245 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1dkfA1 LEU 245 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 1dkfA1 ALA 246 H 0.07 0.63 -0.12 -0.55 8.40 8.44 1dkfA1 ALA 246 HA 0.05 -0.03 0.39 -0.75 4.34 3.99 1dkfA1 ALA 246 HB3 0.05 0.00 0.09 -0.04 1.41 1.52 1dkfA1 VAL 247 H 0.15 0.47 -0.27 -0.55 8.24 8.04 1dkfA1 VAL 247 HA 0.09 0.09 0.61 -0.75 4.13 4.17 1dkfA1 VAL 247 HB 0.27 0.03 0.08 -0.04 2.12 2.46 1dkfA1 VAL 247 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 1dkfA1 VAL 247 HG23 0.14 -0.02 0.06 -0.04 0.95 1.08 1dkfA1 GLU 248 H 0.06 0.24 -0.50 -0.55 8.60 7.85 1dkfA1 GLU 248 HA 0.02 -0.03 0.36 -0.75 4.29 3.88 1dkfA1 GLU 248 HB2 0.04 0.13 0.24 -0.04 2.09 2.46 1dkfA1 GLU 248 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 1dkfA1 GLU 248 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 1dkfA1 GLU 248 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1dkfA1 PRO 249 HA 0.02 0.17 0.32 -0.51 4.44 4.44 1dkfA1 PRO 249 HB2 0.00 0.03 0.13 -0.04 2.28 2.41 1dkfA1 PRO 249 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1dkfA1 PRO 249 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1dkfA1 PRO 249 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 1dkfA1 PRO 249 HD2 0.01 0.06 0.12 -0.04 3.68 3.82 1dkfA1 PRO 249 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 1dkfA1 PRO 266 HA 0.00 -0.09 0.20 -0.51 4.44 4.05 1dkfA1 PRO 266 HB2 0.01 -0.07 -0.05 -0.04 2.28 2.13 1dkfA1 PRO 266 HB3 0.00 -0.00 0.02 -0.04 2.02 2.00 1dkfA1 PRO 266 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1dkfA1 PRO 266 HG3 0.00 0.01 0.03 -0.04 2.03 2.04 1dkfA1 PRO 266 HD2 0.00 0.01 0.06 -0.04 3.68 3.71 1dkfA1 PRO 266 HD3 0.00 0.01 0.03 -0.04 3.65 3.66 1dkfA1 ASN 267 H 0.01 0.18 0.02 -0.55 8.53 8.19 1dkfA1 ASN 267 HA 0.02 0.12 0.90 -0.75 4.76 5.05 1dkfA1 ASN 267 HB2 0.01 0.08 -0.19 -0.04 2.88 2.75 1dkfA1 ASN 267 HB3 0.01 -0.00 0.14 -0.04 2.79 2.89 1dkfA1 ASN 267 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.96 1dkfA1 ASN 267 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1dkfA1 ASP 268 H 0.03 0.25 0.16 -0.55 8.40 8.29 1dkfA1 ASP 268 HA 0.01 0.23 0.61 -0.75 4.63 4.72 1dkfA1 ASP 268 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 1dkfA1 ASP 268 HB3 0.00 0.12 -0.14 -0.04 2.70 2.64 1dkfA1 PRO 269 HA 0.07 0.05 0.38 -0.51 4.44 4.42 1dkfA1 PRO 269 HB2 0.05 0.03 0.10 -0.04 2.28 2.42 1dkfA1 PRO 269 HB3 0.04 0.04 -0.02 -0.04 2.02 2.04 1dkfA1 PRO 269 HG2 -0.00 0.17 0.10 -0.04 2.03 2.26 1dkfA1 PRO 269 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1dkfA1 PRO 269 HD2 0.00 0.15 0.20 -0.04 3.68 3.99 1dkfA1 PRO 269 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 1dkfA1 VAL 270 H 0.01 0.17 -0.07 -0.55 8.24 7.80 1dkfA1 VAL 270 HA 0.20 0.10 0.38 -0.75 4.13 4.05 1dkfA1 VAL 270 HB -0.09 -0.06 0.08 -0.04 2.12 2.01 1dkfA1 VAL 270 HG13 -0.29 0.03 -0.06 -0.04 0.97 0.61 1dkfA1 VAL 270 HG23 -0.36 0.02 0.06 -0.04 0.95 0.62 1dkfA1 THR 271 H 0.03 0.04 -0.24 -0.55 8.28 7.56 1dkfA1 THR 271 HA 0.05 0.09 0.39 -0.75 4.39 4.16 1dkfA1 THR 271 HB 0.03 -0.12 0.06 -0.04 4.32 4.25 1dkfA1 THR 271 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1dkfA1 ASN 272 H 0.07 0.69 -0.01 -0.55 8.53 8.73 1dkfA1 ASN 272 HA 0.05 0.06 0.42 -0.75 4.76 4.54 1dkfA1 ASN 272 HB2 0.08 0.05 0.08 -0.04 2.88 3.05 1dkfA1 ASN 272 HB3 0.06 -0.05 -0.04 -0.04 2.79 2.72 1dkfA1 ASN 272 HD21 0.04 -0.00 -0.20 -0.04 7.03 6.82 1dkfA1 ASN 272 HD22 0.05 -0.02 -0.20 -0.04 7.74 7.53 1dkfA1 ILE 273 H 0.15 0.61 -0.05 -0.55 8.25 8.41 1dkfA1 ILE 273 HA 0.07 -0.02 0.39 -0.75 4.18 3.87 1dkfA1 ILE 273 HB 0.28 0.15 0.14 -0.04 1.89 2.42 1dkfA1 ILE 273 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 1dkfA1 ILE 273 HG13 0.06 -0.06 -0.01 -0.04 1.21 1.16 1dkfA1 ILE 273 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.57 1dkfA1 ILE 273 HD13 0.13 0.02 -0.01 -0.04 0.88 0.98 1dkfA1 CYS 274 H 0.20 0.58 -0.17 -0.55 8.50 8.56 1dkfA1 CYS 274 HA 0.14 -0.01 0.36 -0.75 4.58 4.32 1dkfA1 CYS 274 HB2 0.10 0.10 0.18 -0.04 2.97 3.31 1dkfA1 CYS 274 HB3 0.08 -0.02 -0.04 -0.04 2.97 2.95 1dkfA1 GLN 275 H 0.06 0.69 -0.07 -0.55 8.47 8.61 1dkfA1 GLN 275 HA 0.02 -0.00 0.46 -0.75 4.36 4.09 1dkfA1 GLN 275 HB2 0.03 0.08 0.16 -0.04 2.15 2.38 1dkfA1 GLN 275 HB3 0.01 -0.02 0.01 -0.04 2.02 1.97 1dkfA1 GLN 275 HG2 0.01 -0.04 0.03 -0.04 2.40 2.35 1dkfA1 GLN 275 HG3 0.03 0.05 0.10 -0.04 2.39 2.53 1dkfA1 GLN 275 HE21 0.01 0.08 0.02 -0.04 6.97 7.04 1dkfA1 GLN 275 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1dkfA1 ALA 276 H 0.05 0.59 -0.14 -0.55 8.40 8.34 1dkfA1 ALA 276 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1dkfA1 ALA 276 HB3 0.02 -0.03 0.15 -0.04 1.41 1.51 1dkfA1 ALA 277 H 0.05 0.70 -0.07 -0.55 8.40 8.54 1dkfA1 ALA 277 HA 0.06 0.01 0.42 -0.75 4.34 4.08 1dkfA1 ALA 277 HB3 0.09 0.02 0.10 -0.04 1.41 1.57 1dkfA1 ASP 278 H 0.03 0.68 -0.05 -0.55 8.40 8.51 1dkfA1 ASP 278 HA -0.01 -0.04 0.42 -0.75 4.63 4.25 1dkfA1 ASP 278 HB2 0.02 0.15 0.22 -0.04 2.71 3.06 1dkfA1 ASP 278 HB3 0.05 0.01 0.01 -0.04 2.70 2.72 1dkfA1 LYS 279 H 0.03 0.54 -0.17 -0.55 8.42 8.27 1dkfA1 LYS 279 HA 0.02 0.01 0.38 -0.75 4.32 3.97 1dkfA1 LYS 279 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.88 1dkfA1 LYS 279 HB3 0.02 0.09 0.18 -0.04 1.79 2.04 1dkfA1 LYS 279 HG2 0.03 0.04 -0.42 -0.04 1.46 1.07 1dkfA1 LYS 279 HG3 0.02 -0.00 -0.07 -0.04 1.46 1.37 1dkfA1 LYS 279 HD2 0.01 -0.11 -0.14 -0.04 1.69 1.41 1dkfA1 LYS 279 HD3 0.01 0.00 -0.12 -0.04 1.68 1.53 1dkfA1 LYS 279 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1dkfA1 LYS 279 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1dkfA1 GLN 280 H 0.05 0.42 -0.20 -0.55 8.47 8.20 1dkfA1 GLN 280 HA 0.05 0.12 0.45 -0.75 4.36 4.23 1dkfA1 GLN 280 HB2 0.04 0.07 0.17 -0.04 2.15 2.38 1dkfA1 GLN 280 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1dkfA1 GLN 280 HG2 0.01 0.05 0.09 -0.04 2.40 2.51 1dkfA1 GLN 280 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 1dkfA1 GLN 280 HE21 -0.04 0.15 -0.03 -0.04 6.97 7.01 1dkfA1 GLN 280 HE22 -0.07 -0.08 -0.02 -0.04 7.69 7.49 1dkfA1 LEU 281 H 0.07 0.60 -0.11 -0.55 8.37 8.38 1dkfA1 LEU 281 HA 0.06 -0.04 0.38 -0.75 4.35 4.00 1dkfA1 LEU 281 HB2 -0.06 0.12 0.23 -0.04 1.64 1.89 1dkfA1 LEU 281 HB3 -0.26 -0.05 -0.03 -0.04 1.64 1.25 1dkfA1 LEU 281 HG -0.03 0.06 -0.00 -0.04 1.64 1.64 1dkfA1 LEU 281 HD13 -0.49 -0.04 -0.11 -0.04 0.93 0.25 1dkfA1 LEU 281 HD23 -0.36 -0.02 -0.02 -0.04 0.89 0.45 1dkfA1 PHE 282 H 0.34 0.51 -0.29 -0.55 8.34 8.35 1dkfA1 PHE 282 HA 0.35 -0.00 0.42 -0.75 4.62 4.63 1dkfA1 PHE 282 HB2 0.07 0.18 0.16 -0.04 3.15 3.52 1dkfA1 PHE 282 HB3 0.09 -0.01 -0.02 -0.04 3.06 3.09 1dkfA1 PHE 282 HD2 0.05 0.11 0.02 -0.04 7.28 7.42 1dkfA1 PHE 282 HE2 0.04 -0.05 -0.01 -0.04 7.38 7.32 1dkfA1 PHE 282 HZ 0.17 -0.03 -0.02 -0.04 7.32 7.41 1dkfA1 THR 283 H 0.19 0.40 -0.31 -0.55 8.28 8.00 1dkfA1 THR 283 HA 0.14 0.14 0.97 -0.75 4.39 4.89 1dkfA1 THR 283 HB 0.11 -0.05 0.19 -0.04 4.32 4.53 1dkfA1 THR 283 HG23 0.12 0.04 -0.04 -0.04 1.22 1.30 1dkfA1 LEU 284 H 0.13 0.39 -0.28 -0.55 8.37 8.06 1dkfA1 LEU 284 HA 0.17 0.08 0.43 -0.75 4.35 4.27 1dkfA1 LEU 284 HB2 0.11 0.17 0.17 -0.04 1.64 2.05 1dkfA1 LEU 284 HB3 0.13 -0.03 -0.05 -0.04 1.64 1.65 1dkfA1 LEU 284 HG -0.01 0.04 -0.05 -0.04 1.64 1.59 1dkfA1 LEU 284 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.01 1dkfA1 LEU 284 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1dkfA1 VAL 285 H 0.10 0.23 -0.19 -0.55 8.24 7.83 1dkfA1 VAL 285 HA 0.09 0.04 0.34 -0.75 4.13 3.85 1dkfA1 VAL 285 HB 0.02 0.05 0.01 -0.04 2.12 2.16 1dkfA1 VAL 285 HG13 0.04 0.05 -0.30 -0.04 0.97 0.72 1dkfA1 VAL 285 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1dkfA1 GLU 286 H 0.10 0.11 -0.33 -0.55 8.60 7.92 1dkfA1 GLU 286 HA 0.05 0.04 0.33 -0.75 4.29 3.95 1dkfA1 GLU 286 HB2 0.10 -0.02 0.12 -0.04 2.09 2.25 1dkfA1 GLU 286 HB3 0.11 0.10 -0.00 -0.04 1.99 2.15 1dkfA1 GLU 286 HG2 0.06 0.01 0.02 -0.04 2.34 2.39 1dkfA1 GLU 286 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 1dkfA1 TRP 287 H 0.26 0.51 -0.18 -0.55 7.97 8.01 1dkfA1 TRP 287 HA -0.03 0.02 0.28 -0.75 4.62 4.14 1dkfA1 TRP 287 HB2 -0.02 0.06 0.08 -0.04 3.23 3.31 1dkfA1 TRP 287 HB3 -0.05 0.09 0.17 -0.04 3.23 3.39 1dkfA1 TRP 287 HD1 -0.04 0.28 -0.39 -0.04 7.22 7.04 1dkfA1 TRP 287 HE1 -0.07 -0.06 -0.20 -0.04 10.20 9.82 1dkfA1 TRP 287 HE3 -0.17 0.09 -0.00 -0.04 7.59 7.47 1dkfA1 TRP 287 HZ2 -0.13 -0.00 -0.12 -0.04 7.44 7.15 1dkfA1 TRP 287 HZ3 -0.28 -0.02 -0.08 -0.04 7.13 6.72 1dkfA1 TRP 287 HH2 -0.23 0.04 -0.30 -0.04 7.19 6.65 1dkfA1 ALA 288 H 0.18 0.66 -0.08 -0.55 8.40 8.62 1dkfA1 ALA 288 HA -1.32 -0.03 0.34 -0.75 4.34 2.58 1dkfA1 ALA 288 HB3 -0.62 -0.01 0.05 -0.04 1.41 0.79 1dkfA1 LYS 289 H -0.06 0.68 -0.25 -0.55 8.42 8.24 1dkfA1 LYS 289 HA 0.22 -0.10 0.35 -0.75 4.32 4.04 1dkfA1 LYS 289 HB2 0.01 0.29 0.19 -0.04 1.87 2.32 1dkfA1 LYS 289 HB3 0.02 -0.09 -0.04 -0.04 1.79 1.64 1dkfA1 LYS 289 HG2 0.12 -0.10 0.03 -0.04 1.46 1.47 1dkfA1 LYS 289 HG3 0.10 0.08 -0.02 -0.04 1.46 1.57 1dkfA1 LYS 289 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.61 1dkfA1 LYS 289 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1dkfA1 LYS 289 HE2 0.04 0.03 -0.15 -0.04 2.99 2.87 1dkfA1 LYS 289 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1dkfA1 ARG 290 H -0.22 0.57 -0.33 -0.55 8.46 7.93 1dkfA1 ARG 290 HA -0.09 0.03 0.60 -0.75 4.34 4.12 1dkfA1 ARG 290 HB2 -0.21 0.02 0.08 -0.04 1.90 1.75 1dkfA1 ARG 290 HB3 -0.09 -0.10 0.14 -0.04 1.80 1.70 1dkfA1 ARG 290 HG2 -0.04 -0.09 -0.07 -0.04 1.67 1.42 1dkfA1 ARG 290 HG3 -0.08 0.46 0.07 -0.04 1.67 2.08 1dkfA1 ARG 290 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1dkfA1 ARG 290 HD3 -0.03 -0.07 -0.05 -0.04 3.22 3.03 1dkfA1 ILE 291 H -0.32 0.58 -0.36 -0.55 8.25 7.60 1dkfA1 ILE 291 HA -0.26 0.10 0.74 -0.75 4.18 4.01 1dkfA1 ILE 291 HB -0.54 0.17 0.23 -0.04 1.89 1.71 1dkfA1 ILE 291 HG12 -1.35 0.15 -0.09 -0.04 1.49 0.16 1dkfA1 ILE 291 HG13 -1.63 -0.08 -0.03 -0.04 1.21 -0.58 1dkfA1 ILE 291 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.64 1dkfA1 ILE 291 HD13 -0.36 -0.01 0.00 -0.04 0.88 0.47 1dkfA1 PRO 292 HA -0.17 -0.06 0.39 -0.51 4.44 4.09 1dkfA1 PRO 292 HB2 -0.04 0.04 0.08 -0.04 2.28 2.32 1dkfA1 PRO 292 HB3 -0.25 0.06 0.13 -0.04 2.02 1.92 1dkfA1 PRO 292 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 1dkfA1 PRO 292 HG3 -0.07 -0.00 0.06 -0.04 2.03 1.98 1dkfA1 PRO 292 HD2 -0.10 0.03 0.22 -0.04 3.68 3.79 1dkfA1 PRO 292 HD3 -0.10 0.35 0.14 -0.04 3.65 4.01 1dkfA1 HIS 293 H -0.21 0.11 0.16 -0.55 8.41 7.93 1dkfA1 HIS 293 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 1dkfA1 HIS 293 HB2 -0.02 0.29 -0.00 -0.04 3.26 3.49 1dkfA1 HIS 293 HB3 -0.05 -0.07 0.11 -0.04 3.20 3.15 1dkfA1 HIS 293 HD2 -0.04 0.07 -0.10 -0.04 6.97 6.86 1dkfA1 HIS 293 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.69 1dkfA1 PHE 294 H 0.27 0.72 -0.47 -0.55 8.34 8.31 1dkfA1 PHE 294 HA 0.26 -0.01 0.38 -0.75 4.62 4.50 1dkfA1 PHE 294 HB2 0.03 0.04 0.11 -0.04 3.15 3.28 1dkfA1 PHE 294 HB3 -0.05 0.13 0.15 -0.04 3.06 3.25 1dkfA1 PHE 294 HD2 0.05 0.01 -0.23 -0.04 7.28 7.07 1dkfA1 PHE 294 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.23 1dkfA1 PHE 294 HZ 0.03 0.05 -0.01 -0.04 7.32 7.35 1dkfA1 SER 295 H 0.09 0.23 -0.07 -0.55 8.46 8.16 1dkfA1 SER 295 HA -0.20 0.06 0.33 -0.75 4.49 3.92 1dkfA1 SER 295 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.87 1dkfA1 SER 295 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1dkfA1 GLU 296 H -0.02 0.09 -0.69 -0.55 8.60 7.43 1dkfA1 GLU 296 HA -0.04 0.05 0.50 -0.75 4.29 4.05 1dkfA1 GLU 296 HB2 0.03 0.17 0.05 -0.04 2.09 2.30 1dkfA1 GLU 296 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.95 1dkfA1 GLU 296 HG2 0.02 0.00 -0.02 -0.04 2.34 2.31 1dkfA1 GLU 296 HG3 0.04 -0.10 -0.05 -0.04 2.34 2.19 1dkfA1 LEU 297 H -0.14 0.44 -0.19 -0.55 8.37 7.93 1dkfA1 LEU 297 HA -0.08 -0.03 0.40 -0.75 4.35 3.88 1dkfA1 LEU 297 HB2 -0.27 0.27 0.12 -0.04 1.64 1.71 1dkfA1 LEU 297 HB3 -0.11 -0.09 0.05 -0.04 1.64 1.45 1dkfA1 LEU 297 HG -0.04 0.10 0.04 -0.04 1.64 1.70 1dkfA1 LEU 297 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.98 1dkfA1 LEU 297 HD23 -0.05 -0.04 -0.04 -0.04 0.89 0.72 1dkfA1 PRO 298 HA -0.06 0.14 0.51 -0.51 4.44 4.53 1dkfA1 PRO 298 HB2 -0.03 -0.12 0.02 -0.04 2.28 2.11 1dkfA1 PRO 298 HB3 -0.03 0.10 0.14 -0.04 2.02 2.18 1dkfA1 PRO 298 HG2 -0.03 -0.12 0.10 -0.04 2.03 1.94 1dkfA1 PRO 298 HG3 -0.03 0.03 0.09 -0.04 2.03 2.09 1dkfA1 PRO 298 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1dkfA1 PRO 298 HD3 -0.05 0.18 0.19 -0.04 3.65 3.93 1dkfA1 LEU 299 H -0.05 0.17 0.18 -0.55 8.37 8.13 1dkfA1 LEU 299 HA -0.09 0.19 0.41 -0.75 4.35 4.11 1dkfA1 LEU 299 HB2 -0.05 0.16 0.13 -0.04 1.64 1.83 1dkfA1 LEU 299 HB3 -0.03 -0.09 0.19 -0.04 1.64 1.67 1dkfA1 LEU 299 HG -0.02 -0.08 -0.20 -0.04 1.64 1.30 1dkfA1 LEU 299 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.82 1dkfA1 LEU 299 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1dkfA1 ASP 300 H -0.02 0.14 -0.00 -0.55 8.40 7.97 1dkfA1 ASP 300 HA -0.00 0.07 0.32 -0.75 4.63 4.26 1dkfA1 ASP 300 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 1dkfA1 ASP 300 HB3 0.00 0.08 -0.01 -0.04 2.70 2.72 1dkfA1 ASP 301 H -0.02 0.15 -0.91 -0.55 8.40 7.07 1dkfA1 ASP 301 HA 0.03 0.08 0.56 -0.75 4.63 4.54 1dkfA1 ASP 301 HB2 -0.03 0.24 0.08 -0.04 2.71 2.95 1dkfA1 ASP 301 HB3 0.02 0.06 -0.07 -0.04 2.70 2.66 1dkfA1 GLN 302 H -0.05 0.49 0.08 -0.55 8.47 8.44 1dkfA1 GLN 302 HA 0.11 0.03 0.35 -0.75 4.36 4.10 1dkfA1 GLN 302 HB2 -0.03 0.03 0.07 -0.04 2.15 2.17 1dkfA1 GLN 302 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.91 1dkfA1 GLN 302 HG2 -0.57 -0.02 -0.06 -0.04 2.40 1.70 1dkfA1 GLN 302 HG3 -0.20 0.15 -0.06 -0.04 2.39 2.25 1dkfA1 GLN 302 HE21 -0.22 0.00 0.01 -0.04 6.97 6.72 1dkfA1 GLN 302 HE22 -0.24 0.32 -0.29 -0.04 7.69 7.44 1dkfA1 VAL 303 H 0.05 0.41 -0.34 -0.55 8.24 7.80 1dkfA1 VAL 303 HA 0.10 0.05 0.41 -0.75 4.13 3.93 1dkfA1 VAL 303 HB 0.03 0.09 0.01 -0.04 2.12 2.20 1dkfA1 VAL 303 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1dkfA1 VAL 303 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 1dkfA1 ILE 304 H 0.07 0.27 -0.39 -0.55 8.25 7.66 1dkfA1 ILE 304 HA 0.07 0.00 0.40 -0.75 4.18 3.91 1dkfA1 ILE 304 HB 0.06 0.09 0.16 -0.04 1.89 2.16 1dkfA1 ILE 304 HG12 0.04 0.03 -0.00 -0.04 1.49 1.52 1dkfA1 ILE 304 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 1dkfA1 ILE 304 HG23 0.06 -0.02 -0.33 -0.04 0.93 0.60 1dkfA1 ILE 304 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.64 1dkfA1 LEU 305 H 0.15 0.52 -0.09 -0.55 8.37 8.39 1dkfA1 LEU 305 HA 0.12 0.04 0.46 -0.75 4.35 4.21 1dkfA1 LEU 305 HB2 0.31 0.04 0.11 -0.04 1.64 2.06 1dkfA1 LEU 305 HB3 0.17 0.20 0.06 -0.04 1.64 2.03 1dkfA1 LEU 305 HG 0.17 0.03 -0.02 -0.04 1.64 1.77 1dkfA1 LEU 305 HD13 0.38 -0.01 -0.10 -0.04 0.93 1.16 1dkfA1 LEU 305 HD23 0.15 -0.02 0.07 -0.04 0.89 1.05 1dkfA1 LEU 306 H 0.18 0.41 -0.24 -0.55 8.37 8.17 1dkfA1 LEU 306 HA 0.14 0.08 0.46 -0.75 4.35 4.27 1dkfA1 LEU 306 HB2 0.15 0.10 0.13 -0.04 1.64 1.98 1dkfA1 LEU 306 HB3 0.15 -0.08 -0.08 -0.04 1.64 1.59 1dkfA1 LEU 306 HG 0.16 0.11 0.01 -0.04 1.64 1.88 1dkfA1 LEU 306 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.90 1dkfA1 LEU 306 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1dkfA1 ARG 307 H 0.14 0.61 -0.04 -0.55 8.46 8.62 1dkfA1 ARG 307 HA 0.32 -0.04 0.38 -0.75 4.34 4.24 1dkfA1 ARG 307 HB2 0.09 -0.02 0.13 -0.04 1.90 2.06 1dkfA1 ARG 307 HB3 0.12 0.15 0.10 -0.04 1.80 2.12 1dkfA1 ARG 307 HG2 0.22 -0.03 0.18 -0.04 1.67 2.00 1dkfA1 ARG 307 HG3 0.07 -0.20 0.08 -0.04 1.67 1.58 1dkfA1 ARG 307 HD2 0.12 0.06 -0.18 -0.04 3.22 3.17 1dkfA1 ARG 307 HD3 0.09 -0.07 0.01 -0.04 3.22 3.21 1dkfA1 ALA 308 H 0.14 0.25 -0.83 -0.55 8.40 7.42 1dkfA1 ALA 308 HA 0.08 0.06 0.71 -0.75 4.34 4.44 1dkfA1 ALA 308 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 1dkfA1 GLY 309 H 0.10 0.37 -0.00 -0.55 8.43 8.35 1dkfA1 GLY 309 HA2 -0.14 0.14 1.01 -0.51 4.01 4.51 1dkfA1 GLY 309 HA3 -0.04 0.19 0.33 -0.51 4.01 3.99 1dkfA1 TRP 310 H 0.15 0.40 0.01 -0.55 7.97 7.98 1dkfA1 TRP 310 HA -0.07 0.09 0.43 -0.75 4.62 4.31 1dkfA1 TRP 310 HB2 -0.03 -0.02 0.02 -0.04 3.23 3.16 1dkfA1 TRP 310 HB3 -0.01 0.17 0.06 -0.04 3.23 3.42 1dkfA1 TRP 310 HD1 -0.00 0.14 0.06 -0.04 7.22 7.37 1dkfA1 TRP 310 HE1 -0.02 0.06 0.06 -0.04 10.20 10.26 1dkfA1 TRP 310 HE3 -0.06 -0.01 -0.33 -0.04 7.59 7.15 1dkfA1 TRP 310 HZ2 -0.05 0.02 0.01 -0.04 7.44 7.39 1dkfA1 TRP 310 HZ3 -0.06 -0.02 -0.08 -0.04 7.13 6.94 1dkfA1 TRP 310 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.10 1dkfA1 ASN 311 H -1.65 0.19 -0.18 -0.55 8.53 6.35 1dkfA1 ASN 311 HA -0.98 0.07 0.41 -0.75 4.76 3.51 1dkfA1 ASN 311 HB2 -0.78 0.03 0.01 -0.04 2.88 2.10 1dkfA1 ASN 311 HB3 -2.13 0.02 0.05 -0.04 2.79 0.69 1dkfA1 ASN 311 HD21 -0.28 0.00 -0.12 -0.04 7.03 6.59 1dkfA1 ASN 311 HD22 -0.36 0.15 0.01 -0.04 7.74 7.50 1dkfA1 GLU 312 H -0.40 0.14 -0.29 -0.55 8.60 7.50 1dkfA1 GLU 312 HA -0.21 0.06 0.43 -0.75 4.29 3.82 1dkfA1 GLU 312 HB2 -0.18 0.09 0.10 -0.04 2.09 2.05 1dkfA1 GLU 312 HB3 -0.14 0.02 -0.09 -0.04 1.99 1.74 1dkfA1 GLU 312 HG2 -0.14 0.11 -0.14 -0.04 2.34 2.14 1dkfA1 GLU 312 HG3 -0.20 -0.08 -0.00 -0.04 2.34 2.02 1dkfA1 LEU 313 H -0.20 0.58 -0.18 -0.55 8.37 8.03 1dkfA1 LEU 313 HA -0.24 0.02 0.36 -0.75 4.35 3.74 1dkfA1 LEU 313 HB2 -0.13 0.04 0.16 -0.04 1.64 1.67 1dkfA1 LEU 313 HB3 -0.41 -0.04 -0.03 -0.04 1.64 1.12 1dkfA1 LEU 313 HG -0.13 0.15 0.03 -0.04 1.64 1.65 1dkfA1 LEU 313 HD13 -0.01 -0.04 -0.25 -0.04 0.93 0.59 1dkfA1 LEU 313 HD23 -0.36 -0.00 -0.05 -0.04 0.89 0.43 1dkfA1 LEU 314 H -0.13 0.54 -0.21 -0.55 8.37 8.02 1dkfA1 LEU 314 HA -0.12 0.06 0.44 -0.75 4.35 3.97 1dkfA1 LEU 314 HB2 -0.05 0.09 0.13 -0.04 1.64 1.76 1dkfA1 LEU 314 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.47 1dkfA1 LEU 314 HG 0.28 0.15 0.01 -0.04 1.64 2.04 1dkfA1 LEU 314 HD13 0.14 -0.01 0.02 -0.04 0.93 1.04 1dkfA1 LEU 314 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.71 1dkfA1 ILE 315 H -0.17 0.52 -0.15 -0.55 8.25 7.91 1dkfA1 ILE 315 HA -0.12 -0.04 0.35 -0.75 4.18 3.62 1dkfA1 ILE 315 HB -0.16 0.13 0.11 -0.04 1.89 1.93 1dkfA1 ILE 315 HG12 -0.15 -0.10 -0.02 -0.04 1.49 1.17 1dkfA1 ILE 315 HG13 -0.18 0.12 0.10 -0.04 1.21 1.20 1dkfA1 ILE 315 HG23 -0.13 -0.03 -0.13 -0.04 0.93 0.60 1dkfA1 ILE 315 HD13 -0.18 -0.03 -0.14 -0.04 0.88 0.49 1dkfA1 ALA 316 H -0.15 0.52 -0.39 -0.55 8.40 7.84 1dkfA1 ALA 316 HA -0.10 -0.00 0.38 -0.75 4.34 3.87 1dkfA1 ALA 316 HB3 -0.14 0.05 0.04 -0.04 1.41 1.32 1dkfA1 SER 317 H -0.16 0.47 -0.11 -0.55 8.46 8.12 1dkfA1 SER 317 HA -0.08 0.02 0.40 -0.75 4.49 4.07 1dkfA1 SER 317 HB2 -0.14 0.09 0.17 -0.04 3.95 4.02 1dkfA1 SER 317 HB3 -0.10 -0.02 -0.03 -0.04 3.93 3.74 1dkfA1 ALA 318 H -0.09 0.60 -0.10 -0.55 8.40 8.26 1dkfA1 ALA 318 HA -0.06 0.08 0.36 -0.75 4.34 3.96 1dkfA1 ALA 318 HB3 -0.08 -0.01 -0.00 -0.04 1.41 1.27 1dkfA1 SER 319 H -0.08 0.45 -0.47 -0.55 8.46 7.81 1dkfA1 SER 319 HA -0.11 -0.03 0.39 -0.75 4.49 3.98 1dkfA1 SER 319 HB2 -0.07 0.23 0.19 -0.04 3.95 4.26 1dkfA1 SER 319 HB3 -0.06 -0.08 -0.13 -0.04 3.93 3.62 1dkfA1 HIS 320 H 0.05 0.51 -0.09 -0.55 8.41 8.34 1dkfA1 HIS 320 HA -0.05 0.03 0.38 -0.75 4.63 4.24 1dkfA1 HIS 320 HB2 -0.06 0.05 0.11 -0.04 3.26 3.33 1dkfA1 HIS 320 HB3 -0.06 0.09 0.11 -0.04 3.20 3.30 1dkfA1 HIS 320 HD2 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1dkfA1 HIS 320 HE1 0.01 -0.13 -0.13 -0.04 7.75 7.45 1dkfA1 ARG 321 H 0.01 0.60 -0.16 -0.55 8.46 8.35 1dkfA1 ARG 321 HA -0.06 -0.00 0.38 -0.75 4.34 3.90 1dkfA1 ARG 321 HB2 -0.01 0.10 0.10 -0.04 1.90 2.05 1dkfA1 ARG 321 HB3 -0.06 0.12 0.06 -0.04 1.80 1.88 1dkfA1 ARG 321 HG2 -0.06 -0.03 -0.05 -0.04 1.67 1.49 1dkfA1 ARG 321 HG3 -0.03 -0.06 0.07 -0.04 1.67 1.61 1dkfA1 ARG 321 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1dkfA1 ARG 321 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1dkfA1 SER 322 H -0.09 0.37 -0.70 -0.55 8.46 7.49 1dkfA1 SER 322 HA -0.10 -0.00 0.73 -0.75 4.49 4.36 1dkfA1 SER 322 HB2 -0.11 0.12 0.10 -0.04 3.95 4.02 1dkfA1 SER 322 HB3 -0.10 -0.00 0.20 -0.04 3.93 3.98 1dkfA1 ILE 323 H -0.15 0.51 -0.29 -0.55 8.25 7.76 1dkfA1 ILE 323 HA -0.09 0.02 0.39 -0.75 4.18 3.75 1dkfA1 ILE 323 HB -0.21 0.02 0.12 -0.04 1.89 1.78 1dkfA1 ILE 323 HG12 -0.10 -0.00 0.08 -0.04 1.49 1.42 1dkfA1 ILE 323 HG13 -0.20 0.13 0.23 -0.04 1.21 1.32 1dkfA1 ILE 323 HG23 -0.09 -0.03 -0.09 -0.04 0.93 0.68 1dkfA1 ILE 323 HD13 -0.28 -0.03 -0.09 -0.04 0.88 0.43 1dkfA1 ALA 324 H -0.09 0.09 -0.26 -0.55 8.40 7.60 1dkfA1 ALA 324 HA -0.03 0.02 0.37 -0.75 4.34 3.94 1dkfA1 ALA 324 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.38 1dkfA1 VAL 325 H -0.03 -0.01 -0.11 -0.55 8.24 7.55 1dkfA1 VAL 325 HA 0.06 -0.01 0.26 -0.75 4.13 3.68 1dkfA1 VAL 325 HB 0.09 -0.13 -0.02 -0.04 2.12 2.02 1dkfA1 VAL 325 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 1dkfA1 VAL 325 HG23 -0.06 -0.03 -0.17 -0.04 0.95 0.64 1dkfA1 LYS 326 H 0.07 0.12 0.10 -0.55 8.42 8.15 1dkfA1 LYS 326 HA -0.00 0.24 0.90 -0.75 4.32 4.70 1dkfA1 LYS 326 HB2 0.02 0.18 -0.15 -0.04 1.87 1.87 1dkfA1 LYS 326 HB3 0.04 -0.07 0.03 -0.04 1.79 1.75 1dkfA1 LYS 326 HG2 0.01 -0.07 -0.11 -0.04 1.46 1.25 1dkfA1 LYS 326 HG3 0.00 0.07 0.07 -0.04 1.46 1.56 1dkfA1 LYS 326 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 1dkfA1 LYS 326 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1dkfA1 LYS 326 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1dkfA1 LYS 326 HE3 0.01 0.12 -0.02 -0.04 2.99 3.06 1dkfA1 ASP 327 H -0.02 0.25 0.15 -0.55 8.40 8.23 1dkfA1 ASP 327 HA -0.05 0.03 0.35 -0.75 4.63 4.21 1dkfA1 ASP 327 HB2 -0.04 0.21 -0.25 -0.04 2.71 2.59 1dkfA1 ASP 327 HB3 -0.42 -0.16 0.30 -0.04 2.70 2.38 1dkfA1 GLY 328 H -0.01 0.30 -0.33 -0.55 8.43 7.83 1dkfA1 GLY 328 HA2 0.32 0.01 0.48 -0.51 4.01 4.31 1dkfA1 GLY 328 HA3 0.11 0.02 0.16 -0.51 4.01 3.78 1dkfA1 ILE 329 H 0.23 0.49 0.21 -0.55 8.25 8.63 1dkfA1 ILE 329 HA -0.10 0.26 0.89 -0.75 4.18 4.47 1dkfA1 ILE 329 HB 0.02 -0.07 0.03 -0.04 1.89 1.83 1dkfA1 ILE 329 HG12 -0.27 0.10 -0.13 -0.04 1.49 1.14 1dkfA1 ILE 329 HG13 -0.33 0.13 -0.35 -0.04 1.21 0.62 1dkfA1 ILE 329 HG23 -0.08 0.02 -0.36 -0.04 0.93 0.47 1dkfA1 ILE 329 HD13 -1.22 -0.03 -0.14 -0.04 0.88 -0.54 1dkfA1 LEU 330 H -0.12 0.28 0.03 -0.55 8.37 8.01 1dkfA1 LEU 330 HA -0.25 0.17 0.73 -0.75 4.35 4.25 1dkfA1 LEU 330 HB2 -0.48 -0.06 -0.03 -0.04 1.64 1.03 1dkfA1 LEU 330 HB3 -0.18 0.04 0.03 -0.04 1.64 1.49 1dkfA1 LEU 330 HG -0.11 0.02 -0.20 -0.04 1.64 1.31 1dkfA1 LEU 330 HD13 -0.21 0.01 -0.21 -0.04 0.93 0.47 1dkfA1 LEU 330 HD23 -0.11 0.03 -0.02 -0.04 0.89 0.75 1dkfA1 LEU 331 H -0.04 0.63 0.21 -0.55 8.37 8.63 1dkfA1 LEU 331 HA -0.03 0.12 0.43 -0.75 4.35 4.12 1dkfA1 LEU 331 HB2 0.02 -0.09 0.07 -0.04 1.64 1.60 1dkfA1 LEU 331 HB3 0.01 -0.08 0.13 -0.04 1.64 1.66 1dkfA1 LEU 331 HG 0.04 0.12 -0.05 -0.04 1.64 1.69 1dkfA1 LEU 331 HD13 0.06 0.02 -0.21 -0.04 0.93 0.75 1dkfA1 LEU 331 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1dkfA1 ALA 332 H -0.01 0.15 0.16 -0.55 8.40 8.16 1dkfA1 ALA 332 HA -0.01 0.16 0.40 -0.75 4.34 4.13 1dkfA1 ALA 332 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1dkfA1 THR 333 H 0.01 -0.09 -0.47 -0.55 8.28 7.17 1dkfA1 THR 333 HA 0.01 0.25 0.61 -0.75 4.39 4.50 1dkfA1 THR 333 HB 0.02 0.05 0.18 -0.04 4.32 4.53 1dkfA1 THR 333 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1dkfA1 GLY 334 H 0.00 0.51 -0.46 -0.55 8.43 7.94 1dkfA1 GLY 334 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 1dkfA1 GLY 334 HA3 0.04 0.17 0.57 -0.51 4.01 4.28 1dkfA1 LEU 335 H 0.04 -0.06 -0.39 -0.55 8.37 7.40 1dkfA1 LEU 335 HA 0.14 0.14 0.54 -0.75 4.35 4.42 1dkfA1 LEU 335 HB2 0.05 -0.10 -0.01 -0.04 1.64 1.54 1dkfA1 LEU 335 HB3 0.08 0.03 -0.09 -0.04 1.64 1.61 1dkfA1 LEU 335 HG 0.05 0.09 -0.15 -0.04 1.64 1.58 1dkfA1 LEU 335 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.89 1dkfA1 LEU 335 HD23 0.06 0.03 -0.06 -0.04 0.89 0.87 1dkfA1 HIS 336 H 0.26 0.18 0.16 -0.55 8.41 8.47 1dkfA1 HIS 336 HA 0.05 0.21 0.73 -0.75 4.63 4.87 1dkfA1 HIS 336 HB2 0.05 -0.03 0.13 -0.04 3.26 3.37 1dkfA1 HIS 336 HB3 0.07 -0.03 -0.12 -0.04 3.20 3.08 1dkfA1 HIS 336 HD2 0.03 -0.04 -0.09 -0.04 6.97 6.83 1dkfA1 HIS 336 HE1 0.01 0.07 -0.03 -0.04 7.75 7.76 1dkfA1 VAL 337 H 0.13 0.79 0.23 -0.55 8.24 8.84 1dkfA1 VAL 337 HA 0.11 0.13 0.95 -0.75 4.13 4.57 1dkfA1 VAL 337 HB 0.24 0.03 0.17 -0.04 2.12 2.52 1dkfA1 VAL 337 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1dkfA1 VAL 337 HG23 0.09 0.01 -0.19 -0.04 0.95 0.82 1dkfA1 HIS 338 H 0.16 0.18 0.12 -0.55 8.41 8.32 1dkfA1 HIS 338 HA 0.11 0.30 0.63 -0.75 4.63 4.92 1dkfA1 HIS 338 HB2 0.04 0.11 0.10 -0.04 3.26 3.48 1dkfA1 HIS 338 HB3 -0.01 -0.15 0.11 -0.04 3.20 3.11 1dkfA1 HIS 338 HD2 0.05 0.07 0.02 -0.04 6.97 7.05 1dkfA1 HIS 338 HE1 0.02 0.02 0.06 -0.04 7.75 7.81 1dkfA1 ARG 339 H -0.34 0.64 0.34 -0.55 8.46 8.54 1dkfA1 ARG 339 HA -0.70 0.03 0.37 -0.75 4.34 3.29 1dkfA1 ARG 339 HB2 0.20 -0.02 0.07 -0.04 1.90 2.11 1dkfA1 ARG 339 HB3 0.22 0.07 0.08 -0.04 1.80 2.13 1dkfA1 ARG 339 HG2 -0.30 0.09 0.22 -0.04 1.67 1.64 1dkfA1 ARG 339 HG3 0.11 -0.02 -0.03 -0.04 1.67 1.69 1dkfA1 ARG 339 HD2 0.03 0.02 0.04 -0.04 3.22 3.26 1dkfA1 ARG 339 HD3 0.02 0.03 0.05 -0.04 3.22 3.28 1dkfA1 ASN 340 H 0.56 0.15 -0.27 -0.55 8.53 8.42 1dkfA1 ASN 340 HA 0.11 0.08 0.40 -0.75 4.76 4.60 1dkfA1 ASN 340 HB2 0.03 -0.01 0.00 -0.04 2.88 2.86 1dkfA1 ASN 340 HB3 0.01 0.06 0.01 -0.04 2.79 2.83 1dkfA1 ASN 340 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1dkfA1 ASN 340 HD22 -0.11 0.03 0.01 -0.04 7.74 7.62 1dkfA1 SER 341 H 0.01 0.37 -0.35 -0.55 8.46 7.94 1dkfA1 SER 341 HA -0.02 0.10 0.48 -0.75 4.49 4.29 1dkfA1 SER 341 HB2 -0.00 -0.07 0.17 -0.04 3.95 4.02 1dkfA1 SER 341 HB3 -0.10 0.02 -0.01 -0.04 3.93 3.80 1dkfA1 ALA 342 H -0.40 0.33 -0.20 -0.55 8.40 7.59 1dkfA1 ALA 342 HA -0.22 0.04 0.28 -0.75 4.34 3.69 1dkfA1 ALA 342 HB3 -0.85 0.06 -0.08 -0.04 1.41 0.50 1dkfA1 HIS 343 H -0.05 0.65 -0.02 -0.55 8.41 8.45 1dkfA1 HIS 343 HA -0.04 -0.18 0.34 -0.75 4.63 4.00 1dkfA1 HIS 343 HB2 -0.04 0.11 0.09 -0.04 3.26 3.38 1dkfA1 HIS 343 HB3 -0.02 0.04 0.05 -0.04 3.20 3.22 1dkfA1 HIS 343 HD2 0.00 0.02 -0.02 -0.04 6.97 6.93 1dkfA1 HIS 343 HE1 0.03 0.01 0.00 -0.04 7.75 7.75 1dkfA1 SER 344 H -0.01 0.20 -1.01 -0.55 8.46 7.10 1dkfA1 SER 344 HA 0.01 0.06 0.53 -0.75 4.49 4.34 1dkfA1 SER 344 HB2 -0.00 -0.04 0.13 -0.04 3.95 3.99 1dkfA1 SER 344 HB3 -0.01 0.16 0.24 -0.04 3.93 4.27 1dkfA1 ALA 345 H -0.03 0.47 -0.06 -0.55 8.40 8.23 1dkfA1 ALA 345 HA -0.03 0.23 0.90 -0.75 4.34 4.68 1dkfA1 ALA 345 HB3 0.07 -0.03 0.13 -0.04 1.41 1.53 1dkfA1 GLY 346 H -0.02 0.31 -0.46 -0.55 8.43 7.71 1dkfA1 GLY 346 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1dkfA1 GLY 346 HA3 0.00 0.13 0.38 -0.51 4.01 4.02 1dkfA1 VAL 347 H -0.04 0.28 -0.60 -0.55 8.24 7.33 1dkfA1 VAL 347 HA -0.25 0.20 0.74 -0.75 4.13 4.07 1dkfA1 VAL 347 HB -0.19 -0.08 0.13 -0.04 2.12 1.94 1dkfA1 VAL 347 HG13 -0.32 0.08 -0.05 -0.04 0.97 0.64 1dkfA1 VAL 347 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.75 1dkfA1 GLY 348 H -0.22 0.23 -0.57 -0.55 8.43 7.32 1dkfA1 GLY 348 HA2 -0.64 0.01 0.23 -0.51 4.01 3.09 1dkfA1 GLY 348 HA3 -1.33 0.10 0.17 -0.51 4.01 2.44 1dkfA1 ALA 349 H -0.10 0.18 -0.28 -0.55 8.40 7.66 1dkfA1 ALA 349 HA 0.03 0.10 0.42 -0.75 4.34 4.13 1dkfA1 ALA 349 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1dkfA1 ILE 350 H -0.05 0.12 -0.20 -0.55 8.25 7.58 1dkfA1 ILE 350 HA -0.02 0.08 0.32 -0.75 4.18 3.80 1dkfA1 ILE 350 HB -0.08 0.05 0.07 -0.04 1.89 1.89 1dkfA1 ILE 350 HG12 -0.09 0.09 -0.11 -0.04 1.49 1.33 1dkfA1 ILE 350 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.12 1dkfA1 ILE 350 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.67 1dkfA1 ILE 350 HD13 -0.19 -0.05 0.04 -0.04 0.88 0.65 1dkfA1 PHE 351 H 0.09 0.51 -0.20 -0.55 8.34 8.18 1dkfA1 PHE 351 HA -0.09 0.02 0.31 -0.75 4.62 4.11 1dkfA1 PHE 351 HB2 -0.16 0.20 0.10 -0.04 3.15 3.25 1dkfA1 PHE 351 HB3 -0.11 0.05 0.08 -0.04 3.06 3.04 1dkfA1 PHE 351 HD2 -0.08 0.02 -0.11 -0.04 7.28 7.08 1dkfA1 PHE 351 HE2 -0.06 -0.00 -0.11 -0.04 7.38 7.17 1dkfA1 PHE 351 HZ -0.03 0.19 0.02 -0.04 7.32 7.46 1dkfA1 ASP 352 H 0.13 0.55 -0.09 -0.55 8.40 8.44 1dkfA1 ASP 352 HA 0.09 -0.03 0.37 -0.75 4.63 4.30 1dkfA1 ASP 352 HB2 0.07 0.13 0.12 -0.04 2.71 2.99 1dkfA1 ASP 352 HB3 0.07 -0.02 0.03 -0.04 2.70 2.74 1dkfA1 ARG 353 H -0.00 0.43 -0.48 -0.55 8.46 7.86 1dkfA1 ARG 353 HA -0.02 -0.01 0.43 -0.75 4.34 3.98 1dkfA1 ARG 353 HB2 -0.02 0.17 0.17 -0.04 1.90 2.18 1dkfA1 ARG 353 HB3 -0.04 0.01 0.01 -0.04 1.80 1.74 1dkfA1 ARG 353 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.59 1dkfA1 ARG 353 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1dkfA1 ARG 353 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1dkfA1 ARG 353 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.14 1dkfA1 VAL 354 H -0.12 0.58 0.04 -0.55 8.24 8.19 1dkfA1 VAL 354 HA -0.12 0.03 0.39 -0.75 4.13 3.67 1dkfA1 VAL 354 HB -0.37 0.09 0.16 -0.04 2.12 1.97 1dkfA1 VAL 354 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 1dkfA1 VAL 354 HG23 -0.18 0.02 -0.06 -0.04 0.95 0.69 1dkfA1 LEU 355 H -0.19 0.69 -0.08 -0.55 8.37 8.25 1dkfA1 LEU 355 HA -0.14 0.00 0.36 -0.75 4.35 3.81 1dkfA1 LEU 355 HB2 -0.07 0.10 0.12 -0.04 1.64 1.74 1dkfA1 LEU 355 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.51 1dkfA1 LEU 355 HG -0.08 -0.02 -0.03 -0.04 1.64 1.47 1dkfA1 LEU 355 HD13 -0.36 0.02 -0.16 -0.04 0.93 0.39 1dkfA1 LEU 355 HD23 0.08 -0.02 -0.22 -0.04 0.89 0.69 1dkfA1 THR 356 H -0.05 0.62 -0.07 -0.55 8.28 8.24 1dkfA1 THR 356 HA -0.03 0.11 0.70 -0.75 4.39 4.42 1dkfA1 THR 356 HB -0.02 -0.02 0.06 -0.04 4.32 4.31 1dkfA1 THR 356 HG23 -0.01 0.07 0.05 -0.04 1.22 1.29 1dkfA1 GLU 357 H -0.05 0.59 -0.01 -0.55 8.60 8.59 1dkfA1 GLU 357 HA -0.03 0.14 0.70 -0.75 4.29 4.34 1dkfA1 GLU 357 HB2 -0.05 0.21 0.10 -0.04 2.09 2.31 1dkfA1 GLU 357 HB3 -0.04 -0.05 0.08 -0.04 1.99 1.94 1dkfA1 GLU 357 HG2 -0.03 0.00 0.00 -0.04 2.34 2.28 1dkfA1 GLU 357 HG3 -0.03 -0.07 -0.04 -0.04 2.34 2.16 1dkfA1 LEU 358 H -0.07 0.37 -0.17 -0.55 8.37 7.96 1dkfA1 LEU 358 HA -0.05 0.20 0.93 -0.75 4.35 4.68 1dkfA1 LEU 358 HB2 -0.09 0.14 0.25 -0.04 1.64 1.90 1dkfA1 LEU 358 HB3 -0.08 -0.03 0.07 -0.04 1.64 1.56 1dkfA1 LEU 358 HG -0.07 -0.00 -0.06 -0.04 1.64 1.46 1dkfA1 LEU 358 HD13 -0.06 -0.00 -0.24 -0.04 0.93 0.59 1dkfA1 LEU 358 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 1dkfA1 VAL 359 H -0.09 0.40 0.14 -0.55 8.24 8.14 1dkfA1 VAL 359 HA -0.06 0.07 0.24 -0.75 4.13 3.63 1dkfA1 VAL 359 HB -0.10 0.01 0.23 -0.04 2.12 2.22 1dkfA1 VAL 359 HG13 -0.08 0.01 -0.26 -0.04 0.97 0.60 1dkfA1 VAL 359 HG23 -0.13 0.08 0.03 -0.04 0.95 0.89 1dkfA1 SER 360 H -0.06 0.65 0.01 -0.55 8.46 8.52 1dkfA1 SER 360 HA -0.04 0.05 0.46 -0.75 4.49 4.21 1dkfA1 SER 360 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.95 1dkfA1 SER 360 HB3 -0.04 0.17 0.26 -0.04 3.93 4.28 1dkfA1 LYS 361 H -0.03 0.25 -0.58 -0.55 8.42 7.49 1dkfA1 LYS 361 HA -0.02 0.06 0.55 -0.75 4.32 4.15 1dkfA1 LYS 361 HB2 -0.03 0.13 -0.05 -0.04 1.87 1.88 1dkfA1 LYS 361 HB3 -0.03 -0.04 -0.04 -0.04 1.79 1.65 1dkfA1 LYS 361 HG2 -0.03 0.05 -0.12 -0.04 1.46 1.32 1dkfA1 LYS 361 HG3 -0.03 0.19 -0.03 -0.04 1.46 1.55 1dkfA1 LYS 361 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.61 1dkfA1 LYS 361 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 1dkfA1 LYS 361 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1dkfA1 LYS 361 HE3 -0.02 0.11 0.05 -0.04 2.99 3.09 1dkfA1 MET 362 H -0.02 0.65 -0.04 -0.55 8.47 8.51 1dkfA1 MET 362 HA 0.01 -0.00 0.41 -0.75 4.52 4.18 1dkfA1 MET 362 HB2 0.00 0.17 0.08 -0.04 2.15 2.36 1dkfA1 MET 362 HB3 0.12 -0.06 0.02 -0.04 2.03 2.06 1dkfA1 MET 362 HG2 0.02 -0.06 -0.02 -0.04 2.63 2.52 1dkfA1 MET 362 HG3 -0.01 0.34 -0.02 -0.04 2.56 2.84 1dkfA1 MET 362 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1dkfA1 ARG 363 H -0.03 0.61 -0.09 -0.55 8.46 8.40 1dkfA1 ARG 363 HA -0.04 0.02 0.45 -0.75 4.34 4.02 1dkfA1 ARG 363 HB2 -0.05 0.04 0.15 -0.04 1.90 2.00 1dkfA1 ARG 363 HB3 -0.03 0.03 0.19 -0.04 1.80 1.94 1dkfA1 ARG 363 HG2 -0.02 -0.02 -0.22 -0.04 1.67 1.37 1dkfA1 ARG 363 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.49 1dkfA1 ARG 363 HD2 -0.02 -0.09 0.02 -0.04 3.22 3.09 1dkfA1 ARG 363 HD3 -0.03 0.32 0.10 -0.04 3.22 3.57 1dkfA1 ASP 364 H -0.02 0.45 -0.21 -0.55 8.40 8.07 1dkfA1 ASP 364 HA -0.01 0.01 0.37 -0.75 4.63 4.24 1dkfA1 ASP 364 HB2 -0.02 0.10 0.20 -0.04 2.71 2.96 1dkfA1 ASP 364 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 1dkfA1 MET 365 H -0.01 0.33 -0.47 -0.55 8.47 7.77 1dkfA1 MET 365 HA -0.02 0.14 0.82 -0.75 4.52 4.71 1dkfA1 MET 365 HB2 -0.05 -0.08 0.07 -0.04 2.15 2.04 1dkfA1 MET 365 HB3 -0.03 -0.02 -0.03 -0.04 2.03 1.91 1dkfA1 MET 365 HG2 -0.01 0.32 0.07 -0.04 2.63 2.97 1dkfA1 MET 365 HG3 -0.02 -0.07 -0.32 -0.04 2.56 2.10 1dkfA1 MET 365 HE3 -0.06 -0.01 -0.08 -0.04 2.10 1.90 1dkfA1 GLN 366 H 0.00 0.35 -0.39 -0.55 8.47 7.89 1dkfA1 GLN 366 HA 0.02 0.05 0.36 -0.75 4.36 4.03 1dkfA1 GLN 366 HB2 0.06 0.03 0.15 -0.04 2.15 2.35 1dkfA1 GLN 366 HB3 0.06 -0.09 0.08 -0.04 2.02 2.03 1dkfA1 GLN 366 HG2 0.02 0.19 -0.06 -0.04 2.40 2.51 1dkfA1 GLN 366 HG3 0.02 -0.01 -0.51 -0.04 2.39 1.85 1dkfA1 GLN 366 HE21 0.04 -0.07 -0.02 -0.04 6.97 6.87 1dkfA1 GLN 366 HE22 0.03 0.05 -0.07 -0.04 7.69 7.67 1dkfA1 MET 367 H 0.05 0.51 0.02 -0.55 8.47 8.50 1dkfA1 MET 367 HA 0.02 -0.00 0.44 -0.75 4.52 4.22 1dkfA1 MET 367 HB2 0.03 0.05 0.08 -0.04 2.15 2.27 1dkfA1 MET 367 HB3 0.16 -0.03 0.12 -0.04 2.03 2.25 1dkfA1 MET 367 HG2 -0.01 0.03 -0.12 -0.04 2.63 2.48 1dkfA1 MET 367 HG3 0.00 -0.01 -0.03 -0.04 2.56 2.48 1dkfA1 MET 367 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.03 1dkfA1 ASP 368 H 0.12 0.07 0.25 -0.55 8.40 8.29 1dkfA1 ASP 368 HA 0.19 0.23 0.52 -0.75 4.63 4.81 1dkfA1 ASP 368 HB2 0.17 -0.07 0.19 -0.04 2.71 2.96 1dkfA1 ASP 368 HB3 0.24 0.21 0.15 -0.04 2.70 3.26 1dkfA1 LYS 369 H 0.11 0.21 0.15 -0.55 8.42 8.33 1dkfA1 LYS 369 HA -0.19 0.14 0.36 -0.75 4.32 3.88 1dkfA1 LYS 369 HB2 0.10 0.04 0.14 -0.04 1.87 2.10 1dkfA1 LYS 369 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 1dkfA1 LYS 369 HG2 0.03 0.04 -0.02 -0.04 1.46 1.48 1dkfA1 LYS 369 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.43 1dkfA1 LYS 369 HD2 0.14 0.04 -0.04 -0.04 1.69 1.79 1dkfA1 LYS 369 HD3 0.24 0.00 -0.01 -0.04 1.68 1.86 1dkfA1 LYS 369 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 1dkfA1 LYS 369 HE3 0.06 0.05 -0.03 -0.04 2.99 3.03 1dkfA1 THR 370 H 0.01 0.05 -0.30 -0.55 8.28 7.50 1dkfA1 THR 370 HA -0.09 0.13 0.50 -0.75 4.39 4.18 1dkfA1 THR 370 HB -0.39 -0.02 0.05 -0.04 4.32 3.92 1dkfA1 THR 370 HG23 -0.52 0.02 -0.06 -0.04 1.22 0.62 1dkfA1 GLU 371 H -0.04 0.09 -0.14 -0.55 8.60 7.97 1dkfA1 GLU 371 HA -0.03 0.04 0.38 -0.75 4.29 3.92 1dkfA1 GLU 371 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 1dkfA1 GLU 371 HB3 0.03 0.06 -0.01 -0.04 1.99 2.03 1dkfA1 GLU 371 HG2 0.19 0.04 0.02 -0.04 2.34 2.55 1dkfA1 GLU 371 HG3 0.18 -0.12 0.04 -0.04 2.34 2.41 1dkfA1 LEU 372 H -0.15 0.50 -0.21 -0.55 8.37 7.96 1dkfA1 LEU 372 HA -0.11 0.03 0.25 -0.75 4.35 3.76 1dkfA1 LEU 372 HB2 -0.54 0.06 -0.02 -0.04 1.64 1.10 1dkfA1 LEU 372 HB3 -0.39 0.03 -0.00 -0.04 1.64 1.24 1dkfA1 LEU 372 HG -0.16 -0.03 -0.45 -0.04 1.64 0.96 1dkfA1 LEU 372 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 1dkfA1 LEU 372 HD23 -0.26 0.00 -0.10 -0.04 0.89 0.50 1dkfA1 GLY 373 H -0.08 0.34 -0.49 -0.55 8.43 7.65 1dkfA1 GLY 373 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 1dkfA1 GLY 373 HA3 0.05 0.07 0.23 -0.51 4.01 3.85 1dkfA1 CYS 374 H -0.02 0.52 -0.15 -0.55 8.50 8.31 1dkfA1 CYS 374 HA 0.06 0.00 0.40 -0.75 4.58 4.29 1dkfA1 CYS 374 HB2 0.03 0.12 0.22 -0.04 2.97 3.30 1dkfA1 CYS 374 HB3 0.10 -0.04 0.01 -0.04 2.97 3.00 1dkfA1 LEU 375 H 0.02 0.64 -0.06 -0.55 8.37 8.42 1dkfA1 LEU 375 HA 0.06 -0.04 0.30 -0.75 4.35 3.92 1dkfA1 LEU 375 HB2 -0.02 0.15 0.11 -0.04 1.64 1.83 1dkfA1 LEU 375 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1dkfA1 LEU 375 HG 0.03 0.05 -0.02 -0.04 1.64 1.66 1dkfA1 LEU 375 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1dkfA1 LEU 375 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.76 1dkfA1 ARG 376 H 0.01 0.60 -0.28 -0.55 8.46 8.24 1dkfA1 ARG 376 HA -0.06 -0.02 0.33 -0.75 4.34 3.84 1dkfA1 ARG 376 HB2 0.10 0.18 0.14 -0.04 1.90 2.28 1dkfA1 ARG 376 HB3 -0.20 -0.04 -0.05 -0.04 1.80 1.47 1dkfA1 ARG 376 HG2 -0.25 -0.05 0.01 -0.04 1.67 1.34 1dkfA1 ARG 376 HG3 -0.13 0.10 -0.04 -0.04 1.67 1.55 1dkfA1 ARG 376 HD2 -0.25 -0.06 -0.13 -0.04 3.22 2.74 1dkfA1 ARG 376 HD3 -0.32 0.02 -0.07 -0.04 3.22 2.81 1dkfA1 ALA 377 H 0.15 0.60 -0.11 -0.55 8.40 8.50 1dkfA1 ALA 377 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1dkfA1 ALA 377 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1dkfA1 ILE 378 H 0.07 0.55 -0.19 -0.55 8.25 8.13 1dkfA1 ILE 378 HA 0.05 0.00 0.42 -0.75 4.18 3.90 1dkfA1 ILE 378 HB 0.07 0.16 0.13 -0.04 1.89 2.21 1dkfA1 ILE 378 HG12 -0.09 0.01 -0.00 -0.04 1.49 1.37 1dkfA1 ILE 378 HG13 0.09 0.06 -0.06 -0.04 1.21 1.26 1dkfA1 ILE 378 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.79 1dkfA1 ILE 378 HD13 0.32 -0.03 -0.15 -0.04 0.88 0.98 1dkfA1 VAL 379 H 0.02 0.49 -0.26 -0.55 8.24 7.94 1dkfA1 VAL 379 HA 0.01 -0.02 0.37 -0.75 4.13 3.74 1dkfA1 VAL 379 HB -0.03 0.16 0.14 -0.04 2.12 2.35 1dkfA1 VAL 379 HG13 -0.06 -0.04 -0.15 -0.04 0.97 0.68 1dkfA1 VAL 379 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1dkfA1 LEU 380 H -0.03 0.34 -0.34 -0.55 8.37 7.79 1dkfA1 LEU 380 HA -0.03 -0.00 0.41 -0.75 4.35 3.97 1dkfA1 LEU 380 HB2 0.07 -0.02 0.04 -0.04 1.64 1.69 1dkfA1 LEU 380 HB3 -0.49 0.18 0.20 -0.04 1.64 1.50 1dkfA1 LEU 380 HG -0.53 -0.03 -0.30 -0.04 1.64 0.74 1dkfA1 LEU 380 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1dkfA1 LEU 380 HD23 -1.05 -0.00 -0.01 -0.04 0.89 -0.21 1dkfA1 PHE 381 H -0.17 0.55 -0.09 -0.55 8.34 8.07 1dkfA1 PHE 381 HA 0.08 0.01 0.43 -0.75 4.62 4.38 1dkfA1 PHE 381 HB2 -0.02 0.04 0.18 -0.04 3.15 3.31 1dkfA1 PHE 381 HB3 0.01 -0.02 0.09 -0.04 3.06 3.10 1dkfA1 PHE 381 HD2 0.06 -0.02 -0.11 -0.04 7.28 7.16 1dkfA1 PHE 381 HE2 0.17 -0.02 -0.07 -0.04 7.38 7.43 1dkfA1 PHE 381 HZ 0.12 0.16 -0.07 -0.04 7.32 7.49 1dkfA1 ASN 382 H 0.12 0.53 0.01 -0.55 8.53 8.64 1dkfA1 ASN 382 HA 0.07 0.18 0.62 -0.75 4.76 4.87 1dkfA1 ASN 382 HB2 0.05 0.30 0.04 -0.04 2.88 3.22 1dkfA1 ASN 382 HB3 0.06 -0.09 0.19 -0.04 2.79 2.92 1dkfA1 ASN 382 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.91 1dkfA1 ASN 382 HD22 0.02 0.09 -0.03 -0.04 7.74 7.78 1dkfA1 PRO 383 HA 0.05 0.05 0.40 -0.51 4.44 4.43 1dkfA1 PRO 383 HB2 0.03 -0.01 0.01 -0.04 2.28 2.28 1dkfA1 PRO 383 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 1dkfA1 PRO 383 HG2 0.04 0.00 0.01 -0.04 2.03 2.05 1dkfA1 PRO 383 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1dkfA1 PRO 383 HD2 0.05 0.07 0.26 -0.04 3.68 4.03 1dkfA1 PRO 383 HD3 0.06 0.53 0.24 -0.04 3.65 4.44 1dkfA1 ASP 384 H 0.04 0.08 -0.45 -0.55 8.40 7.53 1dkfA1 ASP 384 HA 0.03 0.19 0.75 -0.75 4.63 4.84 1dkfA1 ASP 384 HB2 0.03 0.02 -0.05 -0.04 2.71 2.67 1dkfA1 ASP 384 HB3 0.02 -0.01 0.06 -0.04 2.70 2.74 1dkfA1 SER 385 H 0.05 0.30 -0.24 -0.55 8.46 8.02 1dkfA1 SER 385 HA 0.04 -0.01 0.36 -0.75 4.49 4.13 1dkfA1 SER 385 HB2 0.06 -0.04 -0.05 -0.04 3.95 3.88 1dkfA1 SER 385 HB3 0.06 0.07 -0.07 -0.04 3.93 3.95 1dkfA1 LYS 386 H 0.03 0.09 0.18 -0.55 8.42 8.17 1dkfA1 LYS 386 HA 0.02 0.08 0.61 -0.75 4.32 4.28 1dkfA1 LYS 386 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 1dkfA1 LYS 386 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 1dkfA1 LYS 386 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 1dkfA1 LYS 386 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1dkfA1 LYS 386 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1dkfA1 LYS 386 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1dkfA1 LYS 386 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1dkfA1 LYS 386 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1dkfA1 GLY 387 H 0.02 0.15 0.19 -0.55 8.43 8.24 1dkfA1 GLY 387 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1dkfA1 GLY 387 HA3 0.02 0.13 0.63 -0.51 4.01 4.28 1dkfA1 LEU 388 H 0.03 0.18 -0.09 -0.55 8.37 7.93 1dkfA1 LEU 388 HA 0.03 0.02 0.36 -0.75 4.35 4.00 1dkfA1 LEU 388 HB2 0.03 0.27 0.03 -0.04 1.64 1.93 1dkfA1 LEU 388 HB3 0.02 -0.09 -0.16 -0.04 1.64 1.38 1dkfA1 LEU 388 HG 0.04 -0.12 -0.15 -0.04 1.64 1.37 1dkfA1 LEU 388 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1dkfA1 LEU 388 HD23 0.06 0.06 -0.08 -0.04 0.89 0.89 1dkfA1 SER 389 H 0.01 0.08 0.11 -0.55 8.46 8.11 1dkfA1 SER 389 HA 0.00 0.13 0.46 -0.75 4.49 4.33 1dkfA1 SER 389 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 1dkfA1 SER 389 HB3 -0.00 -0.04 0.14 -0.04 3.93 3.98 1dkfA1 ASN 390 H -0.00 0.08 -0.07 -0.55 8.53 7.99 1dkfA1 ASN 390 HA -0.01 0.29 0.91 -0.75 4.76 5.20 1dkfA1 ASN 390 HB2 -0.02 0.07 -0.05 -0.04 2.88 2.85 1dkfA1 ASN 390 HB3 -0.02 0.00 0.19 -0.04 2.79 2.92 1dkfA1 ASN 390 HD21 -0.03 0.05 0.00 -0.04 7.03 7.00 1dkfA1 ASN 390 HD22 -0.03 0.07 0.04 -0.04 7.74 7.78 1dkfA1 PRO 391 HA 0.02 0.08 0.39 -0.51 4.44 4.41 1dkfA1 PRO 391 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1dkfA1 PRO 391 HB3 0.02 0.24 0.13 -0.04 2.02 2.37 1dkfA1 PRO 391 HG2 0.00 -0.06 0.08 -0.04 2.03 2.02 1dkfA1 PRO 391 HG3 0.01 0.13 0.04 -0.04 2.03 2.17 1dkfA1 PRO 391 HD2 0.00 0.24 -0.03 -0.04 3.68 3.86 1dkfA1 PRO 391 HD3 0.01 0.25 -0.40 -0.04 3.65 3.46 1dkfA1 ALA 392 H -0.01 0.18 -0.18 -0.55 8.40 7.85 1dkfA1 ALA 392 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1dkfA1 ALA 392 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 1dkfA1 GLU 393 H -0.03 0.23 -0.31 -0.55 8.60 7.94 1dkfA1 GLU 393 HA -0.08 0.05 0.40 -0.75 4.29 3.90 1dkfA1 GLU 393 HB2 -0.05 -0.06 0.11 -0.04 2.09 2.05 1dkfA1 GLU 393 HB3 -0.05 0.08 0.07 -0.04 1.99 2.05 1dkfA1 GLU 393 HG2 -0.12 0.02 -0.03 -0.04 2.34 2.17 1dkfA1 GLU 393 HG3 -0.09 -0.02 0.04 -0.04 2.34 2.23 1dkfA1 VAL 394 H -0.03 0.30 -0.16 -0.55 8.24 7.80 1dkfA1 VAL 394 HA -0.11 0.07 0.45 -0.75 4.13 3.78 1dkfA1 VAL 394 HB 0.03 0.10 0.15 -0.04 2.12 2.36 1dkfA1 VAL 394 HG13 0.17 0.04 -0.44 -0.04 0.97 0.70 1dkfA1 VAL 394 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 1dkfA1 GLU 395 H -0.02 0.69 0.07 -0.55 8.60 8.80 1dkfA1 GLU 395 HA -0.01 0.08 0.41 -0.75 4.29 4.02 1dkfA1 GLU 395 HB2 0.01 -0.02 0.08 -0.04 2.09 2.13 1dkfA1 GLU 395 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 1dkfA1 GLU 395 HG2 0.01 0.01 -0.20 -0.04 2.34 2.12 1dkfA1 GLU 395 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1dkfA1 ALA 396 H -0.07 0.50 -0.39 -0.55 8.40 7.89 1dkfA1 ALA 396 HA -0.05 -0.02 0.40 -0.75 4.34 3.91 1dkfA1 ALA 396 HB3 -0.09 0.06 0.10 -0.04 1.41 1.44 1dkfA1 LEU 397 H -0.23 0.44 -0.16 -0.55 8.37 7.87 1dkfA1 LEU 397 HA -0.24 0.02 0.48 -0.75 4.35 3.85 1dkfA1 LEU 397 HB2 -0.86 0.15 0.21 -0.04 1.64 1.09 1dkfA1 LEU 397 HB3 -1.33 -0.01 -0.00 -0.04 1.64 0.26 1dkfA1 LEU 397 HG -0.33 -0.01 0.05 -0.04 1.64 1.32 1dkfA1 LEU 397 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.38 1dkfA1 LEU 397 HD23 -0.26 0.00 -0.02 -0.04 0.89 0.58 1dkfA1 ARG 398 H -0.16 0.59 -0.05 -0.55 8.46 8.28 1dkfA1 ARG 398 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1dkfA1 ARG 398 HB2 0.04 0.31 0.23 -0.04 1.90 2.43 1dkfA1 ARG 398 HB3 -0.09 0.03 0.25 -0.04 1.80 1.95 1dkfA1 ARG 398 HG2 -0.72 -0.10 -0.24 -0.04 1.67 0.56 1dkfA1 ARG 398 HG3 -0.39 -0.06 0.09 -0.04 1.67 1.27 1dkfA1 ARG 398 HD2 -0.02 -0.06 0.09 -0.04 3.22 3.18 1dkfA1 ARG 398 HD3 -0.03 -0.12 0.00 -0.04 3.22 3.04 1dkfA1 GLU 399 H -0.11 0.63 -0.22 -0.55 8.60 8.35 1dkfA1 GLU 399 HA 0.01 -0.03 0.39 -0.75 4.29 3.91 1dkfA1 GLU 399 HB2 -0.01 0.19 0.19 -0.04 2.09 2.42 1dkfA1 GLU 399 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.93 1dkfA1 GLU 399 HG2 0.15 -0.06 0.03 -0.04 2.34 2.42 1dkfA1 GLU 399 HG3 0.20 -0.04 0.03 -0.04 2.34 2.49 1dkfA1 LYS 400 H -0.06 0.37 -0.45 -0.55 8.42 7.73 1dkfA1 LYS 400 HA 0.03 -0.00 0.50 -0.75 4.32 4.09 1dkfA1 LYS 400 HB2 -0.06 0.18 0.22 -0.04 1.87 2.18 1dkfA1 LYS 400 HB3 0.02 -0.03 -0.09 -0.04 1.79 1.65 1dkfA1 LYS 400 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1dkfA1 LYS 400 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1dkfA1 LYS 400 HD2 -0.10 0.08 -0.13 -0.04 1.69 1.50 1dkfA1 LYS 400 HD3 -0.09 0.04 -0.05 -0.04 1.68 1.55 1dkfA1 LYS 400 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1dkfA1 LYS 400 HE3 -0.11 -0.04 -0.05 -0.04 2.99 2.75 1dkfA1 VAL 401 H 0.01 0.58 -0.08 -0.55 8.24 8.19 1dkfA1 VAL 401 HA 0.09 -0.00 0.43 -0.75 4.13 3.89 1dkfA1 VAL 401 HB 0.03 0.15 0.07 -0.04 2.12 2.33 1dkfA1 VAL 401 HG13 0.12 -0.02 -0.02 -0.04 0.97 1.01 1dkfA1 VAL 401 HG23 0.18 0.10 0.01 -0.04 0.95 1.20 1dkfA1 TYR 402 H 0.07 0.49 -0.26 -0.55 8.29 8.03 1dkfA1 TYR 402 HA 0.32 -0.01 0.35 -0.75 4.56 4.46 1dkfA1 TYR 402 HB2 0.12 0.24 0.18 -0.04 3.06 3.56 1dkfA1 TYR 402 HB3 0.24 -0.06 -0.04 -0.04 2.98 3.07 1dkfA1 TYR 402 HD2 0.15 -0.04 -0.01 -0.04 7.15 7.20 1dkfA1 TYR 402 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 1dkfA1 ALA 403 H 0.17 0.52 -0.25 -0.55 8.40 8.29 1dkfA1 ALA 403 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1dkfA1 ALA 403 HB3 0.05 0.06 0.16 -0.04 1.41 1.64 1dkfA1 SER 404 H 0.07 0.67 -0.06 -0.55 8.46 8.59 1dkfA1 SER 404 HA 0.04 -0.09 0.39 -0.75 4.49 4.08 1dkfA1 SER 404 HB2 0.07 0.02 0.23 -0.04 3.95 4.23 1dkfA1 SER 404 HB3 0.06 -0.12 0.07 -0.04 3.93 3.89 1dkfA1 LEU 405 H 0.10 0.84 0.04 -0.55 8.37 8.81 1dkfA1 LEU 405 HA 0.11 -0.07 0.38 -0.75 4.35 4.02 1dkfA1 LEU 405 HB2 0.19 0.03 0.12 -0.04 1.64 1.94 1dkfA1 LEU 405 HB3 0.36 0.13 0.13 -0.04 1.64 2.21 1dkfA1 LEU 405 HG 0.43 -0.03 -0.24 -0.04 1.64 1.76 1dkfA1 LEU 405 HD13 0.14 -0.03 0.05 -0.04 0.93 1.05 1dkfA1 LEU 405 HD23 0.29 -0.00 -0.06 -0.04 0.89 1.08 1dkfA1 GLU 406 H -0.36 0.63 -0.18 -0.55 8.60 8.15 1dkfA1 GLU 406 HA -0.59 -0.02 0.46 -0.75 4.29 3.38 1dkfA1 GLU 406 HB2 -2.49 0.00 0.10 -0.04 2.09 -0.33 1dkfA1 GLU 406 HB3 -0.56 0.11 0.11 -0.04 1.99 1.61 1dkfA1 GLU 406 HG2 -0.25 0.01 -0.24 -0.04 2.34 1.83 1dkfA1 GLU 406 HG3 -0.37 -0.07 0.06 -0.04 2.34 1.92 1dkfA1 ALA 407 H -0.10 0.48 -0.18 -0.55 8.40 8.05 1dkfA1 ALA 407 HA -0.03 0.01 0.45 -0.75 4.34 4.01 1dkfA1 ALA 407 HB3 0.01 0.05 0.21 -0.04 1.41 1.64 1dkfA1 TYR 408 H 0.17 0.75 -0.02 -0.55 8.29 8.65 1dkfA1 TYR 408 HA 0.11 -0.05 0.41 -0.75 4.56 4.28 1dkfA1 TYR 408 HB2 0.07 -0.04 0.11 -0.04 3.06 3.15 1dkfA1 TYR 408 HB3 0.07 0.20 0.17 -0.04 2.98 3.38 1dkfA1 TYR 408 HD2 0.11 0.05 -0.07 -0.04 7.15 7.19 1dkfA1 TYR 408 HE2 0.14 0.00 -0.02 -0.04 6.85 6.93 1dkfA1 CYS 409 H 0.18 0.56 -0.18 -0.55 8.50 8.52 1dkfA1 CYS 409 HA 0.22 -0.03 0.40 -0.75 4.58 4.41 1dkfA1 CYS 409 HB2 0.10 0.10 0.13 -0.04 2.97 3.26 1dkfA1 CYS 409 HB3 0.14 -0.04 0.03 -0.04 2.97 3.06 1dkfA1 LYS 410 H 0.04 0.47 -0.32 -0.55 8.42 8.05 1dkfA1 LYS 410 HA 0.04 0.08 0.44 -0.75 4.32 4.12 1dkfA1 LYS 410 HB2 0.01 0.11 0.21 -0.04 1.87 2.15 1dkfA1 LYS 410 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1dkfA1 LYS 410 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.36 1dkfA1 LYS 410 HG3 -0.05 0.07 -0.02 -0.04 1.46 1.43 1dkfA1 LYS 410 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 1dkfA1 LYS 410 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1dkfA1 LYS 410 HE2 0.02 0.03 0.05 -0.04 2.99 3.04 1dkfA1 LYS 410 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 1dkfA1 HIS 411 H 0.07 0.47 -0.02 -0.55 8.41 8.38 1dkfA1 HIS 411 HA -0.07 0.01 0.41 -0.75 4.63 4.23 1dkfA1 HIS 411 HB2 -0.06 -0.00 0.13 -0.04 3.26 3.29 1dkfA1 HIS 411 HB3 -0.20 0.02 0.28 -0.04 3.20 3.26 1dkfA1 HIS 411 HD2 -0.03 -0.06 0.02 -0.04 6.97 6.85 1dkfA1 HIS 411 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 1dkfA1 LYS 412 H -0.37 0.51 0.13 -0.55 8.42 8.14 1dkfA1 LYS 412 HA -0.51 0.04 0.43 -0.75 4.32 3.52 1dkfA1 LYS 412 HB2 -0.94 0.04 0.16 -0.04 1.87 1.10 1dkfA1 LYS 412 HB3 -0.90 0.01 -0.03 -0.04 1.79 0.82 1dkfA1 LYS 412 HG2 -0.55 0.03 0.12 -0.04 1.46 1.02 1dkfA1 LYS 412 HG3 -0.50 -0.05 0.06 -0.04 1.46 0.92 1dkfA1 LYS 412 HD2 -0.05 -0.09 0.03 -0.04 1.69 1.54 1dkfA1 LYS 412 HD3 -0.49 0.03 0.01 -0.04 1.68 1.19 1dkfA1 LYS 412 HE2 -0.29 0.05 0.05 -0.04 2.99 2.75 1dkfA1 LYS 412 HE3 -0.12 -0.02 0.03 -0.04 2.99 2.84 1dkfA1 TYR 413 H 0.02 0.35 -0.46 -0.55 8.29 7.66 1dkfA1 TYR 413 HA -0.04 0.16 0.96 -0.75 4.56 4.87 1dkfA1 TYR 413 HB2 -0.01 0.12 0.24 -0.04 3.06 3.37 1dkfA1 TYR 413 HB3 -0.00 -0.10 0.19 -0.04 2.98 3.02 1dkfA1 TYR 413 HD2 -0.04 0.00 0.00 -0.04 7.15 7.07 1dkfA1 TYR 413 HE2 0.06 -0.04 0.00 -0.04 6.85 6.83 1dkfA1 PRO 414 HA 0.04 0.10 0.42 -0.51 4.44 4.48 1dkfA1 PRO 414 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.17 1dkfA1 PRO 414 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 1dkfA1 PRO 414 HG2 -0.01 -0.09 0.06 -0.04 2.03 1.95 1dkfA1 PRO 414 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 1dkfA1 PRO 414 HD2 -0.08 0.16 -0.31 -0.04 3.68 3.41 1dkfA1 PRO 414 HD3 -0.04 0.58 -0.17 -0.04 3.65 3.99 1dkfA1 GLU 415 H 0.04 0.11 -0.30 -0.55 8.60 7.91 1dkfA1 GLU 415 HA 0.03 0.07 0.48 -0.75 4.29 4.12 1dkfA1 GLU 415 HB2 0.04 0.02 -0.05 -0.04 2.09 2.06 1dkfA1 GLU 415 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 1dkfA1 GLU 415 HG2 0.02 0.00 0.02 -0.04 2.34 2.35 1dkfA1 GLU 415 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1dkfA1 GLN 416 H 0.08 0.65 -0.34 -0.55 8.47 8.32 1dkfA1 GLN 416 HA 0.04 0.14 0.91 -0.75 4.36 4.69 1dkfA1 GLN 416 HB2 0.08 0.19 0.24 -0.04 2.15 2.62 1dkfA1 GLN 416 HB3 0.02 -0.19 0.10 -0.04 2.02 1.91 1dkfA1 GLN 416 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 1dkfA1 GLN 416 HG3 0.06 -0.03 -0.23 -0.04 2.39 2.14 1dkfA1 GLN 416 HE21 0.13 0.05 0.01 -0.04 6.97 7.13 1dkfA1 GLN 416 HE22 0.10 -0.04 -0.04 -0.04 7.69 7.67 1dkfA1 PRO 417 HA 0.04 0.14 0.46 -0.51 4.44 4.57 1dkfA1 PRO 417 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 1dkfA1 PRO 417 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1dkfA1 PRO 417 HG2 0.02 -0.05 0.09 -0.04 2.03 2.05 1dkfA1 PRO 417 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1dkfA1 PRO 417 HD2 0.03 0.09 0.26 -0.04 3.68 4.01 1dkfA1 PRO 417 HD3 0.03 0.31 -0.18 -0.04 3.65 3.76 1dkfA1 GLY 418 H 0.03 0.18 -0.19 -0.55 8.43 7.90 1dkfA1 GLY 418 HA2 0.06 0.16 0.78 -0.51 4.01 4.50 1dkfA1 GLY 418 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1dkfA1 ARG 419 H 0.06 0.53 -0.42 -0.55 8.46 8.08 1dkfA1 ARG 419 HA -0.01 0.08 0.39 -0.75 4.34 4.05 1dkfA1 ARG 419 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 1dkfA1 ARG 419 HB3 0.03 0.23 0.13 -0.04 1.80 2.15 1dkfA1 ARG 419 HG2 0.05 -0.04 -0.34 -0.04 1.67 1.29 1dkfA1 ARG 419 HG3 -0.07 -0.05 -0.07 -0.04 1.67 1.44 1dkfA1 ARG 419 HD2 -0.37 0.09 0.04 -0.04 3.22 2.94 1dkfA1 ARG 419 HD3 -0.32 -0.09 -0.02 -0.04 3.22 2.75 1dkfA1 PHE 420 H 0.21 0.22 -0.16 -0.55 8.34 8.06 1dkfA1 PHE 420 HA 0.02 0.07 0.33 -0.75 4.62 4.28 1dkfA1 PHE 420 HB2 0.03 0.08 0.11 -0.04 3.15 3.33 1dkfA1 PHE 420 HB3 0.00 -0.03 0.08 -0.04 3.06 3.08 1dkfA1 PHE 420 HD2 0.02 0.00 -0.05 -0.04 7.28 7.21 1dkfA1 PHE 420 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1dkfA1 PHE 420 HZ 0.00 -0.03 0.04 -0.04 7.32 7.29 1dkfA1 ALA 421 H 0.05 0.12 -0.24 -0.55 8.40 7.79 1dkfA1 ALA 421 HA -0.30 0.03 0.37 -0.75 4.34 3.68 1dkfA1 ALA 421 HB3 -0.05 0.03 0.06 -0.04 1.41 1.40 1dkfA1 LYS 422 H -0.03 0.50 -0.12 -0.55 8.42 8.21 1dkfA1 LYS 422 HA -0.05 -0.02 0.31 -0.75 4.32 3.81 1dkfA1 LYS 422 HB2 -0.02 0.01 0.12 -0.04 1.87 1.93 1dkfA1 LYS 422 HB3 -0.03 0.10 0.14 -0.04 1.79 1.96 1dkfA1 LYS 422 HG2 -0.03 0.03 -0.16 -0.04 1.46 1.25 1dkfA1 LYS 422 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1dkfA1 LYS 422 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1dkfA1 LYS 422 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 1dkfA1 LYS 422 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1dkfA1 LYS 422 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1dkfA1 LEU 423 H -0.05 0.52 -0.46 -0.55 8.37 7.83 1dkfA1 LEU 423 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1dkfA1 LEU 423 HB2 -0.01 0.23 0.21 -0.04 1.64 2.02 1dkfA1 LEU 423 HB3 0.00 -0.11 -0.04 -0.04 1.64 1.45 1dkfA1 LEU 423 HG 0.00 0.25 0.01 -0.04 1.64 1.86 1dkfA1 LEU 423 HD13 0.12 -0.05 -0.06 -0.04 0.93 0.91 1dkfA1 LEU 423 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1dkfA1 LEU 424 H -0.22 0.51 0.09 -0.55 8.37 8.21 1dkfA1 LEU 424 HA -0.09 -0.02 0.42 -0.75 4.35 3.90 1dkfA1 LEU 424 HB2 -0.28 0.09 0.16 -0.04 1.64 1.57 1dkfA1 LEU 424 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.37 1dkfA1 LEU 424 HG -0.76 0.17 0.04 -0.04 1.64 1.05 1dkfA1 LEU 424 HD13 -0.72 -0.02 -0.04 -0.04 0.93 0.11 1dkfA1 LEU 424 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 1dkfA1 LEU 425 H -0.10 0.59 -0.29 -0.55 8.37 8.03 1dkfA1 LEU 425 HA -0.06 -0.04 0.32 -0.75 4.35 3.81 1dkfA1 LEU 425 HB2 -0.06 0.25 0.05 -0.04 1.64 1.84 1dkfA1 LEU 425 HB3 -0.05 -0.07 0.13 -0.04 1.64 1.61 1dkfA1 LEU 425 HG -0.08 0.15 -0.05 -0.04 1.64 1.61 1dkfA1 LEU 425 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1dkfA1 LEU 425 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.75 1dkfA1 ARG 426 H -0.05 0.37 -0.88 -0.55 8.46 7.34 1dkfA1 ARG 426 HA -0.04 0.10 0.62 -0.75 4.34 4.27 1dkfA1 ARG 426 HB2 -0.04 0.43 0.16 -0.04 1.90 2.41 1dkfA1 ARG 426 HB3 -0.04 -0.10 -0.08 -0.04 1.80 1.54 1dkfA1 ARG 426 HG2 -0.03 0.03 0.00 -0.04 1.67 1.63 1dkfA1 ARG 426 HG3 -0.04 -0.09 0.02 -0.04 1.67 1.52 1dkfA1 ARG 426 HD2 -0.03 0.02 0.07 -0.04 3.22 3.24 1dkfA1 ARG 426 HD3 -0.04 -0.04 0.14 -0.04 3.22 3.24 1dkfA1 LEU 427 H -0.04 0.62 0.14 -0.55 8.37 8.54 1dkfA1 LEU 427 HA -0.04 -0.01 0.38 -0.75 4.35 3.93 1dkfA1 LEU 427 HB2 -0.02 0.15 0.17 -0.04 1.64 1.90 1dkfA1 LEU 427 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.54 1dkfA1 LEU 427 HG -0.02 0.04 0.15 -0.04 1.64 1.78 1dkfA1 LEU 427 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1dkfA1 LEU 427 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1dkfA1 PRO 428 HA -0.03 0.04 0.40 -0.51 4.44 4.34 1dkfA1 PRO 428 HB2 -0.03 0.06 0.03 -0.04 2.28 2.31 1dkfA1 PRO 428 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 1dkfA1 PRO 428 HG2 -0.04 0.07 0.02 -0.04 2.03 2.04 1dkfA1 PRO 428 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 1dkfA1 PRO 428 HD2 -0.04 0.20 -0.66 -0.04 3.68 3.14 1dkfA1 PRO 428 HD3 -0.04 0.25 0.09 -0.04 3.65 3.91 1dkfA1 ALA 429 H -0.04 0.36 -0.21 -0.55 8.40 7.96 1dkfA1 ALA 429 HA -0.04 -0.05 0.43 -0.75 4.34 3.93 1dkfA1 ALA 429 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 1dkfA1 LEU 430 H -0.05 0.55 -0.30 -0.55 8.37 8.02 1dkfA1 LEU 430 HA -0.08 -0.01 0.42 -0.75 4.35 3.93 1dkfA1 LEU 430 HB2 -0.06 0.19 0.05 -0.04 1.64 1.78 1dkfA1 LEU 430 HB3 -0.07 0.08 0.00 -0.04 1.64 1.61 1dkfA1 LEU 430 HG -0.08 -0.00 -0.07 -0.04 1.64 1.44 1dkfA1 LEU 430 HD13 -0.09 0.02 -0.11 -0.04 0.93 0.70 1dkfA1 LEU 430 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.72 1dkfA1 ARG 431 H -0.05 0.51 -0.22 -0.55 8.46 8.15 1dkfA1 ARG 431 HA -0.08 0.03 0.49 -0.75 4.34 4.03 1dkfA1 ARG 431 HB2 -0.04 0.04 0.10 -0.04 1.90 1.96 1dkfA1 ARG 431 HB3 -0.04 0.21 0.22 -0.04 1.80 2.16 1dkfA1 ARG 431 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1dkfA1 ARG 431 HG3 -0.03 -0.04 -0.25 -0.04 1.67 1.31 1dkfA1 ARG 431 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1dkfA1 ARG 431 HD3 -0.06 -0.05 0.10 -0.04 3.22 3.16 1dkfA1 SER 432 H -0.04 0.52 -0.00 -0.55 8.46 8.39 1dkfA1 SER 432 HA -0.03 0.02 0.40 -0.75 4.49 4.13 1dkfA1 SER 432 HB2 -0.03 0.10 0.19 -0.04 3.95 4.17 1dkfA1 SER 432 HB3 -0.03 0.00 -0.01 -0.04 3.93 3.85 1dkfA1 ILE 433 H -0.05 0.57 -0.14 -0.55 8.25 8.08 1dkfA1 ILE 433 HA -0.04 -0.04 0.33 -0.75 4.18 3.68 1dkfA1 ILE 433 HB -0.08 0.16 0.08 -0.04 1.89 2.01 1dkfA1 ILE 433 HG12 -0.06 -0.08 -0.07 -0.04 1.49 1.23 1dkfA1 ILE 433 HG13 -0.05 -0.08 0.01 -0.04 1.21 1.05 1dkfA1 ILE 433 HG23 -0.10 -0.03 -0.20 -0.04 0.93 0.57 1dkfA1 ILE 433 HD13 -0.07 0.08 -0.16 -0.04 0.88 0.70 1dkfA1 GLY 434 H -0.09 0.48 -0.45 -0.55 8.43 7.82 1dkfA1 GLY 434 HA2 -0.16 -0.03 0.33 -0.51 4.01 3.64 1dkfA1 GLY 434 HA3 -0.15 0.09 0.28 -0.51 4.01 3.71 1dkfA1 LEU 435 H -0.06 0.67 -0.19 -0.55 8.37 8.24 1dkfA1 LEU 435 HA -0.06 0.01 0.49 -0.75 4.35 4.05 1dkfA1 LEU 435 HB2 -0.02 0.15 0.23 -0.04 1.64 1.95 1dkfA1 LEU 435 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 1dkfA1 LEU 435 HG -0.05 0.32 0.09 -0.04 1.64 1.96 1dkfA1 LEU 435 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1dkfA1 LEU 435 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1dkfA1 LYS 436 H -0.01 0.61 0.01 -0.55 8.42 8.48 1dkfA1 LYS 436 HA 0.06 0.00 0.38 -0.75 4.32 4.00 1dkfA1 LYS 436 HB2 0.01 0.10 0.07 -0.04 1.87 2.01 1dkfA1 LYS 436 HB3 0.08 -0.09 0.05 -0.04 1.79 1.78 1dkfA1 LYS 436 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1dkfA1 LYS 436 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 1dkfA1 LYS 436 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 1dkfA1 LYS 436 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1dkfA1 LYS 436 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1dkfA1 LYS 436 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 1dkfA1 CYS 437 H -0.03 0.38 -0.65 -0.55 8.50 7.65 1dkfA1 CYS 437 HA 0.07 -0.01 0.43 -0.75 4.58 4.32 1dkfA1 CYS 437 HB2 -0.12 0.24 0.10 -0.04 2.97 3.14 1dkfA1 CYS 437 HB3 -0.10 -0.07 -0.04 -0.04 2.97 2.71 1dkfA1 LEU 438 H -0.01 0.51 -0.15 -0.55 8.37 8.17 1dkfA1 LEU 438 HA 0.02 0.03 0.51 -0.75 4.35 4.15 1dkfA1 LEU 438 HB2 -0.00 0.13 0.16 -0.04 1.64 1.88 1dkfA1 LEU 438 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.62 1dkfA1 LEU 438 HG -0.10 0.32 0.23 -0.04 1.64 2.04 1dkfA1 LEU 438 HD13 -0.05 -0.02 0.06 -0.04 0.93 0.89 1dkfA1 LEU 438 HD23 -0.12 -0.04 0.04 -0.04 0.89 0.73 1dkfA1 GLU 439 H 0.08 0.33 -0.27 -0.55 8.60 8.20 1dkfA1 GLU 439 HA 0.11 0.04 0.40 -0.75 4.29 4.09 1dkfA1 GLU 439 HB2 0.02 0.18 0.07 -0.04 2.09 2.32 1dkfA1 GLU 439 HB3 0.02 -0.05 0.11 -0.04 1.99 2.03 1dkfA1 GLU 439 HG2 0.06 -0.03 0.04 -0.04 2.34 2.36 1dkfA1 GLU 439 HG3 0.05 0.11 0.07 -0.04 2.34 2.53 1dkfA1 HIS 440 H 0.25 0.39 -0.64 -0.55 8.41 7.87 1dkfA1 HIS 440 HA 0.49 0.14 0.84 -0.75 4.63 5.34 1dkfA1 HIS 440 HB2 0.15 0.18 0.09 -0.04 3.26 3.64 1dkfA1 HIS 440 HB3 0.55 -0.08 0.17 -0.04 3.20 3.80 1dkfA1 HIS 440 HD2 0.09 0.34 0.07 -0.04 6.97 7.43 1dkfA1 HIS 440 HE1 0.09 0.11 -0.03 -0.04 7.75 7.87 1dkfA1 LEU 441 H 0.07 0.54 -0.21 -0.55 8.37 8.22 1dkfA1 LEU 441 HA 0.20 0.14 0.59 -0.75 4.35 4.53 1dkfA1 LEU 441 HB2 -0.12 0.17 0.16 -0.04 1.64 1.80 1dkfA1 LEU 441 HB3 -0.04 -0.03 0.13 -0.04 1.64 1.65 1dkfA1 LEU 441 HG 0.11 0.07 0.11 -0.04 1.64 1.89 1dkfA1 LEU 441 HD13 0.17 -0.01 0.09 -0.04 0.93 1.14 1dkfA1 LEU 441 HD23 0.23 -0.01 0.08 -0.04 0.89 1.15 1dkfA1 PHE 442 H -0.07 0.14 -0.39 -0.55 8.34 7.47 1dkfA1 PHE 442 HA -0.20 0.09 0.40 -0.75 4.62 4.16 1dkfA1 PHE 442 HB2 -1.33 -0.00 0.04 -0.04 3.15 1.82 1dkfA1 PHE 442 HB3 -0.61 -0.00 -0.01 -0.04 3.06 2.39 1dkfA1 PHE 442 HD2 -0.21 0.12 0.04 -0.04 7.28 7.19 1dkfA1 PHE 442 HE2 -0.07 -0.01 0.02 -0.04 7.38 7.29 1dkfA1 PHE 442 HZ -0.05 -0.02 0.01 -0.04 7.32 7.22 1dkfA1 PHE 443 H -0.13 0.14 -0.31 -0.55 8.34 7.48 1dkfA1 PHE 443 HA 0.02 0.15 0.68 -0.75 4.62 4.71 1dkfA1 PHE 443 HB2 -0.02 0.07 0.02 -0.04 3.15 3.18 1dkfA1 PHE 443 HB3 -0.11 -0.04 0.07 -0.04 3.06 2.94 1dkfA1 PHE 443 HD2 0.16 0.04 0.01 -0.04 7.28 7.45 1dkfA1 PHE 443 HE2 -0.02 0.04 0.01 -0.04 7.38 7.37 1dkfA1 PHE 443 HZ -0.08 0.00 0.01 -0.04 7.32 7.21 1dkfA1 PHE 444 H 0.38 0.34 -0.07 -0.55 8.34 8.43 1dkfA1 PHE 444 HA 0.11 0.08 0.81 -0.75 4.62 4.86 1dkfA1 PHE 444 HB2 0.13 0.07 0.17 -0.04 3.15 3.48 1dkfA1 PHE 444 HB3 0.09 -0.06 -0.01 -0.04 3.06 3.05 1dkfA1 PHE 444 HD2 0.18 0.21 0.07 -0.04 7.28 7.70 1dkfA1 PHE 444 HE2 0.10 0.01 -0.02 -0.04 7.38 7.42 1dkfA1 PHE 444 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 1dkfA1 LYS 445 H 0.07 0.19 -0.06 -0.55 8.42 8.07 1dkfA1 LYS 445 HA 0.04 0.20 0.68 -0.75 4.32 4.49 1dkfA1 LYS 445 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 1dkfA1 LYS 445 HB3 0.01 -0.08 0.00 -0.04 1.79 1.68 1dkfA1 LYS 445 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 1dkfA1 LYS 445 HG3 0.00 0.10 -0.05 -0.04 1.46 1.47 1dkfA1 LYS 445 HD2 0.02 0.22 -0.30 -0.04 1.69 1.59 1dkfA1 LYS 445 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.49 1dkfA1 LYS 445 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 1dkfA1 LYS 445 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1dkfA1 LEU 446 H 0.01 0.27 0.17 -0.55 8.37 8.27 1dkfA1 LEU 446 HA -0.01 0.10 0.59 -0.75 4.35 4.28 1dkfA1 LEU 446 HB2 -0.18 0.04 -0.01 -0.04 1.64 1.45 1dkfA1 LEU 446 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.48 1dkfA1 LEU 446 HG 0.09 0.17 0.03 -0.04 1.64 1.89 1dkfA1 LEU 446 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 1dkfA1 LEU 446 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 1dkfA1 ILE 447 H -0.10 0.14 0.13 -0.55 8.25 7.87 1dkfA1 ILE 447 HA -0.06 0.04 0.32 -0.75 4.18 3.72 1dkfA1 ILE 447 HB -0.40 0.03 0.12 -0.04 1.89 1.59 1dkfA1 ILE 447 HG12 -0.34 -0.15 -0.63 -0.04 1.49 0.33 1dkfA1 ILE 447 HG13 -0.21 0.08 -0.10 -0.04 1.21 0.95 1dkfA1 ILE 447 HG23 -0.68 -0.00 -0.01 -0.04 0.93 0.20 1dkfA1 ILE 447 HD13 -0.49 -0.01 -0.21 -0.04 0.88 0.14 1dkfA1 GLY 448 H -0.02 0.10 -0.27 -0.55 8.43 7.69 1dkfA1 GLY 448 HA2 -0.00 0.03 0.23 -0.51 4.01 3.75 1dkfA1 GLY 448 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1dkfA1 ASP 449 H -0.04 0.36 -0.39 -0.55 8.40 7.78 1dkfA1 ASP 449 HA -0.05 0.00 0.21 -0.75 4.63 4.04 1dkfA1 ASP 449 HB2 -0.01 -0.08 -0.45 -0.04 2.71 2.13 1dkfA1 ASP 449 HB3 -0.01 0.02 0.02 -0.04 2.70 2.68 1dkfA1 THR 450 H -0.04 0.36 -0.90 -0.55 8.28 7.15 1dkfA1 THR 450 HA -0.01 -0.01 0.37 -0.75 4.39 3.99 1dkfA1 THR 450 HB -0.05 -0.04 0.03 -0.04 4.32 4.22 1dkfA1 THR 450 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1dkfA1 PRO 451 HA -0.06 0.07 0.46 -0.51 4.44 4.41 1dkfA1 PRO 451 HB2 -0.02 -0.18 0.01 -0.04 2.28 2.06 1dkfA1 PRO 451 HB3 -0.02 0.09 0.14 -0.04 2.02 2.19 1dkfA1 PRO 451 HG2 -0.00 -0.09 0.12 -0.04 2.03 2.01 1dkfA1 PRO 451 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1dkfA1 PRO 451 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 1dkfA1 PRO 451 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 1dkfA1 ILE 452 H -0.11 0.16 0.17 -0.55 8.25 7.92 1dkfA1 ILE 452 HA -0.23 0.14 0.36 -0.75 4.18 3.70 1dkfA1 ILE 452 HB -0.12 -0.04 0.22 -0.04 1.89 1.90 1dkfA1 ILE 452 HG12 -0.32 0.06 0.08 -0.04 1.49 1.26 1dkfA1 ILE 452 HG13 -0.54 0.03 0.05 -0.04 1.21 0.70 1dkfA1 ILE 452 HG23 -0.33 0.02 -0.11 -0.04 0.93 0.47 1dkfA1 ILE 452 HD13 -0.90 0.00 -0.03 -0.04 0.88 -0.09 1dkfA1 ASP 453 H -0.03 0.14 0.01 -0.55 8.40 7.98 1dkfA1 ASP 453 HA 0.01 0.07 0.35 -0.75 4.63 4.31 1dkfA1 ASP 453 HB2 0.03 0.07 0.06 -0.04 2.71 2.83 1dkfA1 ASP 453 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 1dkfA1 THR 454 H 0.00 0.09 -0.49 -0.55 8.28 7.33 1dkfA1 THR 454 HA -0.01 0.04 0.42 -0.75 4.39 4.09 1dkfA1 THR 454 HB 0.02 0.14 0.05 -0.04 4.32 4.48 1dkfA1 THR 454 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16 1dkfA1 PHE 455 H 0.10 0.59 -0.05 -0.55 8.34 8.43 1dkfA1 PHE 455 HA -0.11 -0.02 0.36 -0.75 4.62 4.10 1dkfA1 PHE 455 HB2 -0.14 0.01 0.03 -0.04 3.15 3.01 1dkfA1 PHE 455 HB3 -0.18 0.17 0.15 -0.04 3.06 3.15 1dkfA1 PHE 455 HD2 -0.22 0.00 -0.13 -0.04 7.28 6.90 1dkfA1 PHE 455 HE2 -0.69 0.06 -0.09 -0.04 7.38 6.61 1dkfA1 PHE 455 HZ -1.26 0.02 -0.11 -0.04 7.32 5.93 1dkfA1 LEU 456 H 0.08 0.57 -0.20 -0.55 8.37 8.28 1dkfA1 LEU 456 HA -0.14 0.03 0.35 -0.75 4.35 3.84 1dkfA1 LEU 456 HB2 0.02 0.02 0.08 -0.04 1.64 1.73 1dkfA1 LEU 456 HB3 0.02 -0.01 -0.08 -0.04 1.64 1.53 1dkfA1 LEU 456 HG 0.06 0.01 -0.08 -0.04 1.64 1.59 1dkfA1 LEU 456 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.80 1dkfA1 LEU 456 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1dkfA1 MET 457 H -0.04 0.60 -0.12 -0.55 8.47 8.37 1dkfA1 MET 457 HA -0.03 -0.05 0.35 -0.75 4.52 4.03 1dkfA1 MET 457 HB2 -0.03 0.19 0.28 -0.04 2.15 2.56 1dkfA1 MET 457 HB3 -0.04 -0.00 0.07 -0.04 2.03 2.01 1dkfA1 MET 457 HG2 -0.02 -0.04 0.00 -0.04 2.63 2.53 1dkfA1 MET 457 HG3 -0.01 -0.05 0.05 -0.04 2.56 2.50 1dkfA1 MET 457 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1dkfA1 GLU 458 H -0.13 0.51 -0.13 -0.55 8.60 8.31 1dkfA1 GLU 458 HA -0.10 -0.05 0.33 -0.75 4.29 3.71 1dkfA1 GLU 458 HB2 -0.24 0.17 0.17 -0.04 2.09 2.15 1dkfA1 GLU 458 HB3 -0.21 0.00 -0.03 -0.04 1.99 1.72 1dkfA1 GLU 458 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 1dkfA1 GLU 458 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 1dkfA1 MET 459 H -0.42 0.52 -0.08 -0.55 8.47 7.94 1dkfA1 MET 459 HA -0.23 -0.04 0.33 -0.75 4.52 3.83 1dkfA1 MET 459 HB2 -0.28 0.15 0.16 -0.04 2.15 2.13 1dkfA1 MET 459 HB3 -0.21 -0.08 0.03 -0.04 2.03 1.73 1dkfA1 MET 459 HG2 -1.19 0.22 0.12 -0.04 2.63 1.74 1dkfA1 MET 459 HG3 -0.95 -0.06 -0.01 -0.04 2.56 1.50 1dkfA1 MET 459 HE3 -0.09 -0.01 0.09 -0.04 2.10 2.05 1dkfA1 LEU 460 H -0.10 0.50 -0.31 -0.55 8.37 7.91 1dkfA1 LEU 460 HA -0.01 0.04 0.49 -0.75 4.35 4.11 1dkfA1 LEU 460 HB2 -0.03 0.10 0.15 -0.04 1.64 1.83 1dkfA1 LEU 460 HB3 -0.01 -0.08 -0.06 -0.04 1.64 1.45 1dkfA1 LEU 460 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 1dkfA1 LEU 460 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.75 1dkfA1 LEU 460 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 1dkfA1 GLU 461 H -0.05 0.64 0.14 -0.55 8.60 8.79 1dkfA1 GLU 461 HA -0.03 -0.05 0.37 -0.75 4.29 3.82 1dkfA1 GLU 461 HB2 -0.05 0.12 0.09 -0.04 2.09 2.21 1dkfA1 GLU 461 HB3 -0.04 -0.02 -0.07 -0.04 1.99 1.83 1dkfA1 GLU 461 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1dkfA1 GLU 461 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 1dkfA1 ALA 462 H -0.06 0.54 -0.35 -0.55 8.40 7.98 1dkfA1 ALA 462 HA -0.03 -0.06 0.12 -0.75 4.34 3.62 1dkfA1 ALA 462 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38