============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 1 0.900 26.749 73.719 23.934 -99.200 -91.000 TYR 3 0.840 19.217 76.532 20.750 -99.200 -91.000 TRP 9 1.040 27.078 55.911 21.752 -99.200 -91.000 TRP6 9 1.020 26.387 55.972 19.516 -99.200 -91.000 TRP 13 1.040 31.317 71.104 19.812 -99.200 -91.000 TRP6 13 1.020 29.239 71.576 18.800 -99.200 -91.000 PHE 34 1.000 57.119 76.121 25.998 -99.200 -91.000 TRP 50 1.040 32.071 62.253 33.394 -99.200 -91.000 TRP6 50 1.020 31.006 63.190 35.257 -99.200 -91.000 TYR 52 0.840 30.541 69.663 25.346 -99.200 -91.000 TYR 56 0.840 26.126 68.041 22.373 -99.200 -91.000 PHE 65 1.000 13.393 69.306 35.420 -99.200 -91.000 PHE 72 1.000 34.836 65.108 49.915 -99.200 -91.000 PHE 94 1.000 40.130 52.467 40.582 -99.200 -91.000 HIS 100 0.900 31.309 49.103 45.668 -99.200 -91.000 PHE 110 1.000 28.933 64.919 59.871 -99.200 -91.000 TYR 116 0.840 38.489 74.236 57.808 -99.200 -91.000 PHE 130 1.000 31.813 80.300 53.707 -99.200 -91.000 TYR 142 0.840 6.105 56.575 49.167 -99.200 -91.000 PHE 148 1.000 12.899 51.547 42.500 -99.200 -91.000 PHE 163 1.000 5.728 62.280 44.362 -99.200 -91.000 HIS 168 0.900 21.647 57.728 40.948 -99.200 -91.000 TYR 175 0.840 43.585 55.381 44.624 -99.200 -91.000 TYR 181 0.840 37.099 59.449 54.726 -99.200 -91.000 TYR 202 0.840 2.789 57.480 45.410 -99.200 -91.000 TYR 218 0.840 28.467 75.317 57.094 -99.200 -91.000 HIS 220 0.900 32.285 81.171 49.071 -99.200 -91.000 HIS 235 0.900 14.762 55.389 59.260 -99.200 -91.000 HIS 240 0.900 28.082 60.398 61.189 -99.200 -91.000 PHE 255 1.000 26.203 72.109 27.861 -99.200 -91.000 TYR 265 0.840 32.334 73.575 31.051 -99.200 -91.000 PHE 272 1.000 32.108 70.290 41.774 -99.200 -91.000 TYR 288 0.840 47.734 61.673 58.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d8iA1 HIS 239 HA -0.25 0.08 0.21 -0.75 4.63 3.91 1d8iA1 HIS 239 HB2 0.36 -0.01 0.08 -0.04 3.26 3.65 1d8iA1 HIS 239 HB3 0.07 -0.15 0.17 -0.04 3.20 3.25 1d8iA1 HIS 239 HD2 -0.24 -0.04 0.03 -0.04 6.97 6.68 1d8iA1 HIS 239 HE1 -0.94 -0.02 0.00 -0.04 7.75 6.75 1d8iA1 MET 240 H 0.01 0.10 0.13 -0.55 8.47 8.17 1d8iA1 MET 240 HA -0.20 0.09 0.17 -0.75 4.52 3.82 1d8iA1 MET 240 HB2 -0.84 -0.05 0.07 -0.04 2.15 1.28 1d8iA1 MET 240 HB3 -0.83 -0.01 -0.11 -0.04 2.03 1.04 1d8iA1 MET 240 HG2 -0.06 0.01 0.03 -0.04 2.63 2.57 1d8iA1 MET 240 HG3 0.15 0.00 0.09 -0.04 2.56 2.76 1d8iA1 MET 240 HE3 0.02 0.02 0.08 -0.04 2.10 2.18 1d8iA1 TYR 241 H 0.00 0.09 -0.07 -0.55 8.29 7.76 1d8iA1 TYR 241 HA 0.03 0.23 0.98 -0.75 4.56 5.04 1d8iA1 TYR 241 HB2 0.05 -0.00 0.06 -0.04 3.06 3.13 1d8iA1 TYR 241 HB3 0.03 -0.03 0.19 -0.04 2.98 3.13 1d8iA1 TYR 241 HD2 0.05 0.04 0.02 -0.04 7.15 7.21 1d8iA1 TYR 241 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.84 1d8iA1 ARG 242 H 0.11 0.34 -0.29 -0.55 8.46 8.06 1d8iA1 ARG 242 HA 0.04 0.13 0.82 -0.75 4.34 4.58 1d8iA1 ARG 242 HB2 0.16 0.07 -0.39 -0.04 1.90 1.70 1d8iA1 ARG 242 HB3 0.01 0.01 -0.12 -0.04 1.80 1.65 1d8iA1 ARG 242 HG2 0.15 -0.03 -0.31 -0.04 1.67 1.43 1d8iA1 ARG 242 HG3 0.22 0.08 -0.15 -0.04 1.67 1.77 1d8iA1 ARG 242 HD2 0.09 -0.03 -0.07 -0.04 3.22 3.16 1d8iA1 ARG 242 HD3 0.16 -0.03 -0.07 -0.04 3.22 3.24 1d8iA1 ASN 243 H -0.13 0.20 0.06 -0.55 8.53 8.12 1d8iA1 ASN 243 HA -0.40 0.43 0.96 -0.75 4.76 4.99 1d8iA1 ASN 243 HB2 -0.26 0.14 -0.30 -0.04 2.88 2.42 1d8iA1 ASN 243 HB3 -0.16 0.19 -0.49 -0.04 2.79 2.30 1d8iA1 ASN 243 HD21 -0.10 -0.12 -0.03 -0.04 7.03 6.74 1d8iA1 ASN 243 HD22 -0.15 0.25 -0.13 -0.04 7.74 7.66 1d8iA1 VAL 244 H -1.08 0.37 0.04 -0.55 8.24 7.02 1d8iA1 VAL 244 HA -0.39 0.12 -0.10 -0.75 4.13 3.00 1d8iA1 VAL 244 HB -0.38 -0.00 0.15 -0.04 2.12 1.86 1d8iA1 VAL 244 HG13 -0.61 0.02 -0.13 -0.04 0.97 0.21 1d8iA1 VAL 244 HG23 -0.42 -0.01 -0.27 -0.04 0.95 0.21 1d8iA1 PRO 245 HA -0.32 0.11 0.29 -0.51 4.44 4.02 1d8iA1 PRO 245 HB2 -1.49 -0.11 -0.04 -0.04 2.28 0.60 1d8iA1 PRO 245 HB3 -0.31 0.04 0.07 -0.04 2.02 1.77 1d8iA1 PRO 245 HG2 -0.40 0.03 0.03 -0.04 2.03 1.65 1d8iA1 PRO 245 HG3 -0.18 0.08 0.02 -0.04 2.03 1.91 1d8iA1 PRO 245 HD2 -0.49 0.10 0.08 -0.04 3.68 3.33 1d8iA1 PRO 245 HD3 -0.31 0.20 0.03 -0.04 3.65 3.53 1d8iA1 ILE 246 H -0.22 0.15 0.16 -0.55 8.25 7.79 1d8iA1 ILE 246 HA -0.18 0.15 0.26 -0.75 4.18 3.66 1d8iA1 ILE 246 HB 0.01 -0.07 0.14 -0.04 1.89 1.93 1d8iA1 ILE 246 HG12 -0.05 -0.03 -0.08 -0.04 1.49 1.29 1d8iA1 ILE 246 HG13 -0.13 0.14 -0.09 -0.04 1.21 1.09 1d8iA1 ILE 246 HG23 0.05 0.00 -0.11 -0.04 0.93 0.84 1d8iA1 ILE 246 HD13 -0.11 -0.01 0.03 -0.04 0.88 0.75 1d8iA1 TRP 247 H -0.44 0.04 -0.17 -0.55 7.97 6.85 1d8iA1 TRP 247 HA 0.01 0.12 0.34 -0.75 4.62 4.34 1d8iA1 TRP 247 HB2 0.00 0.02 0.09 -0.04 3.23 3.30 1d8iA1 TRP 247 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 1d8iA1 TRP 247 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.18 1d8iA1 TRP 247 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.14 1d8iA1 TRP 247 HE3 -0.01 0.03 -0.35 -0.04 7.59 7.22 1d8iA1 TRP 247 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 1d8iA1 TRP 247 HZ3 -0.01 -0.00 -0.08 -0.04 7.13 7.00 1d8iA1 TRP 247 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.09 1d8iA1 ALA 248 H -0.85 0.40 -0.54 -0.55 8.40 6.87 1d8iA1 ALA 248 HA -0.15 0.11 0.61 -0.75 4.34 4.16 1d8iA1 ALA 248 HB3 -1.07 -0.01 -0.03 -0.04 1.41 0.26 1d8iA1 GLN 249 H -0.20 0.33 -0.18 -0.55 8.47 7.88 1d8iA1 GLN 249 HA -0.13 -0.03 0.52 -0.75 4.36 3.97 1d8iA1 GLN 249 HB2 -0.06 0.09 0.08 -0.04 2.15 2.22 1d8iA1 GLN 249 HB3 0.01 0.03 -0.09 -0.04 2.02 1.93 1d8iA1 GLN 249 HG2 -0.12 -0.07 -0.07 -0.04 2.40 2.10 1d8iA1 GLN 249 HG3 -0.33 0.11 -0.32 -0.04 2.39 1.81 1d8iA1 GLN 249 HE21 -0.21 0.29 0.07 -0.04 6.97 7.09 1d8iA1 GLN 249 HE22 -0.37 0.52 -0.21 -0.04 7.69 7.60 1d8iA1 LYS 250 H -0.00 -0.01 0.16 -0.55 8.42 8.01 1d8iA1 LYS 250 HA 0.06 0.23 0.88 -0.75 4.32 4.74 1d8iA1 LYS 250 HB2 0.08 -0.04 0.11 -0.04 1.87 1.99 1d8iA1 LYS 250 HB3 0.11 -0.05 -0.02 -0.04 1.79 1.79 1d8iA1 LYS 250 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.42 1d8iA1 LYS 250 HG3 0.03 0.12 -0.24 -0.04 1.46 1.34 1d8iA1 LYS 250 HD2 0.06 0.00 -0.02 -0.04 1.69 1.69 1d8iA1 LYS 250 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.64 1d8iA1 LYS 250 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 1d8iA1 LYS 250 HE3 0.05 0.01 -0.03 -0.04 2.99 2.99 1d8iA1 TRP 251 H 0.18 0.02 0.11 -0.55 7.97 7.73 1d8iA1 TRP 251 HA 0.01 0.11 0.59 -0.75 4.62 4.57 1d8iA1 TRP 251 HB2 -0.04 0.03 0.01 -0.04 3.23 3.19 1d8iA1 TRP 251 HB3 0.00 -0.05 0.08 -0.04 3.23 3.22 1d8iA1 TRP 251 HD1 -0.21 -0.04 -0.84 -0.04 7.22 6.09 1d8iA1 TRP 251 HE1 -0.30 -0.02 -0.10 -0.04 10.20 9.74 1d8iA1 TRP 251 HE3 0.02 -0.03 0.02 -0.04 7.59 7.56 1d8iA1 TRP 251 HZ2 -0.20 -0.02 0.01 -0.04 7.44 7.19 1d8iA1 TRP 251 HZ3 0.04 -0.00 -0.00 -0.04 7.13 7.13 1d8iA1 TRP 251 HH2 0.00 0.08 0.01 -0.04 7.19 7.24 1d8iA1 LYS 252 H 0.21 0.20 0.14 -0.55 8.42 8.42 1d8iA1 LYS 252 HA -0.04 0.18 0.58 -0.75 4.32 4.29 1d8iA1 LYS 252 HB2 0.08 0.03 -0.00 -0.04 1.87 1.93 1d8iA1 LYS 252 HB3 0.05 -0.04 0.05 -0.04 1.79 1.80 1d8iA1 LYS 252 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1d8iA1 LYS 252 HG3 0.05 0.06 0.09 -0.04 1.46 1.62 1d8iA1 LYS 252 HD2 0.12 -0.03 0.00 -0.04 1.69 1.74 1d8iA1 LYS 252 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 1d8iA1 LYS 252 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.98 1d8iA1 LYS 252 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1d8iA1 PRO 253 HA -0.11 0.02 0.50 -0.51 4.44 4.35 1d8iA1 PRO 253 HB2 -0.18 0.08 -0.21 -0.04 2.28 1.93 1d8iA1 PRO 253 HB3 -0.20 0.00 -0.02 -0.04 2.02 1.76 1d8iA1 PRO 253 HG2 -0.45 0.00 -0.02 -0.04 2.03 1.52 1d8iA1 PRO 253 HG3 -0.91 0.05 0.00 -0.04 2.03 1.13 1d8iA1 PRO 253 HD2 -0.61 0.10 0.15 -0.04 3.68 3.28 1d8iA1 PRO 253 HD3 -0.75 0.19 -0.03 -0.04 3.65 3.01 1d8iA1 THR 254 H -0.10 0.10 0.13 -0.55 8.28 7.87 1d8iA1 THR 254 HA -0.02 0.12 0.66 -0.75 4.39 4.40 1d8iA1 THR 254 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1d8iA1 THR 254 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 1d8iA1 ILE 255 H 0.01 0.21 0.06 -0.55 8.25 7.98 1d8iA1 ILE 255 HA 0.02 0.16 0.86 -0.75 4.18 4.46 1d8iA1 ILE 255 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 1d8iA1 ILE 255 HG12 0.10 0.05 -0.09 -0.04 1.49 1.51 1d8iA1 ILE 255 HG13 0.06 0.09 -0.20 -0.04 1.21 1.11 1d8iA1 ILE 255 HG23 0.06 0.02 -0.20 -0.04 0.93 0.76 1d8iA1 ILE 255 HD13 0.26 -0.01 -0.06 -0.04 0.88 1.03 1d8iA1 LYS 256 H 0.00 0.11 -0.03 -0.55 8.42 7.95 1d8iA1 LYS 256 HA -0.00 0.09 0.56 -0.75 4.32 4.21 1d8iA1 LYS 256 HB2 -0.01 0.08 0.00 -0.04 1.87 1.90 1d8iA1 LYS 256 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1d8iA1 LYS 256 HG2 -0.02 -0.03 -0.14 -0.04 1.46 1.23 1d8iA1 LYS 256 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1d8iA1 LYS 256 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 1d8iA1 LYS 256 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1d8iA1 LYS 256 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1d8iA1 LYS 256 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1d8iA1 ALA 257 H -0.01 0.05 0.12 -0.55 8.40 8.01 1d8iA1 ALA 257 HA -0.00 0.02 0.49 -0.75 4.34 4.10 1d8iA1 ALA 257 HB3 -0.02 0.05 -0.09 -0.04 1.41 1.30 1d8iA1 LEU 258 H -0.00 0.17 0.14 -0.55 8.37 8.13 1d8iA1 LEU 258 HA -0.00 0.05 0.67 -0.75 4.35 4.32 1d8iA1 LEU 258 HB2 -0.00 -0.00 0.17 -0.04 1.64 1.76 1d8iA1 LEU 258 HB3 -0.01 0.08 -0.13 -0.04 1.64 1.55 1d8iA1 LEU 258 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1d8iA1 LEU 258 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1d8iA1 LEU 258 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1d8iA1 GLN 259 H -0.01 0.09 0.11 -0.55 8.47 8.11 1d8iA1 GLN 259 HA -0.01 0.10 0.44 -0.75 4.36 4.13 1d8iA1 GLN 259 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 1d8iA1 GLN 259 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1d8iA1 GLN 259 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.32 1d8iA1 GLN 259 HG3 -0.01 0.11 0.00 -0.04 2.39 2.46 1d8iA1 GLN 259 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 1d8iA1 GLN 259 HE22 -0.01 0.02 0.06 -0.04 7.69 7.72 1d8iA1 SER 260 H -0.01 0.41 0.23 -0.55 8.46 8.54 1d8iA1 SER 260 HA -0.01 -0.03 0.52 -0.75 4.49 4.21 1d8iA1 ILE 261 H -0.00 0.08 0.21 -0.55 8.25 7.99 1d8iA1 ILE 261 HA -0.00 0.03 0.30 -0.75 4.18 3.76 1d8iA1 ASN 262 H 0.00 0.10 0.07 -0.55 8.53 8.15 1d8iA1 ASN 262 HA 0.00 0.18 0.25 -0.75 4.76 4.43 1d8iA1 VAL 263 H 0.00 0.08 -0.83 -0.55 8.24 6.94 1d8iA1 VAL 263 HA 0.00 -0.03 0.51 -0.75 4.13 3.86 1d8iA1 LYS 264 H 0.00 0.03 0.07 -0.55 8.42 7.96 1d8iA1 LYS 264 HA 0.00 -0.02 0.26 -0.75 4.32 3.81 1d8iA1 ASP 265 H 0.00 -0.01 0.09 -0.55 8.40 7.94 1d8iA1 ASP 265 HA 0.00 0.03 0.40 -0.75 4.63 4.30 1d8iA1 LEU 266 H 0.00 0.02 0.14 -0.55 8.37 7.99 1d8iA1 LEU 266 HA 0.00 0.11 0.52 -0.75 4.35 4.23 1d8iA1 LYS 267 H 0.00 0.08 0.14 -0.55 8.42 8.09 1d8iA1 LYS 267 HA 0.00 0.19 0.65 -0.75 4.32 4.41 1d8iA1 ILE 268 H 0.01 0.10 0.00 -0.55 8.25 7.81 1d8iA1 ILE 268 HA 0.01 0.20 0.93 -0.75 4.18 4.57 1d8iA1 ILE 268 HB 0.01 -0.03 -0.11 -0.04 1.89 1.72 1d8iA1 ILE 268 HG12 0.01 0.30 -0.10 -0.04 1.49 1.66 1d8iA1 ILE 268 HG13 0.02 -0.12 0.13 -0.04 1.21 1.20 1d8iA1 ILE 268 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 1d8iA1 ILE 268 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.82 1d8iA1 ASP 269 H 0.02 0.12 0.07 -0.55 8.40 8.07 1d8iA1 ASP 269 HA 0.01 0.10 0.54 -0.75 4.63 4.53 1d8iA1 ASP 269 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 1d8iA1 ASP 269 HB3 0.01 0.03 0.01 -0.04 2.70 2.72 1d8iA1 PRO 270 HA -0.01 0.08 0.44 -0.51 4.44 4.44 1d8iA1 PRO 270 HB2 -0.03 0.12 -0.13 -0.04 2.28 2.20 1d8iA1 PRO 270 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1d8iA1 PRO 270 HG2 -0.02 -0.01 -0.16 -0.04 2.03 1.79 1d8iA1 PRO 270 HG3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1d8iA1 PRO 270 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1d8iA1 PRO 270 HD3 -0.00 0.19 0.25 -0.04 3.65 4.04 1d8iA1 SER 271 H -0.02 0.25 -0.08 -0.55 8.46 8.06 1d8iA1 SER 271 HA -0.05 0.20 0.57 -0.75 4.49 4.45 1d8iA1 SER 271 HB2 -0.32 -0.06 0.15 -0.04 3.95 3.68 1d8iA1 SER 271 HB3 -0.13 0.32 -0.04 -0.04 3.93 4.05 1d8iA1 PHE 272 H -0.22 0.22 0.11 -0.55 8.34 7.90 1d8iA1 PHE 272 HA 0.00 0.18 0.64 -0.75 4.62 4.68 1d8iA1 PHE 272 HB2 0.00 0.05 0.15 -0.04 3.15 3.31 1d8iA1 PHE 272 HB3 0.00 0.03 0.10 -0.04 3.06 3.16 1d8iA1 PHE 272 HD2 0.00 0.02 -0.14 -0.04 7.28 7.12 1d8iA1 PHE 272 HE2 0.00 0.02 -0.03 -0.04 7.38 7.34 1d8iA1 PHE 272 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1d8iA1 LEU 273 H -0.32 0.04 -0.42 -0.55 8.37 7.12 1d8iA1 LEU 273 HA 0.04 0.26 0.88 -0.75 4.35 4.79 1d8iA1 LEU 273 HB2 -0.20 -0.08 -0.20 -0.04 1.64 1.12 1d8iA1 LEU 273 HB3 -0.06 0.05 0.02 -0.04 1.64 1.61 1d8iA1 LEU 273 HG -0.42 -0.06 -0.13 -0.04 1.64 0.99 1d8iA1 LEU 273 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 1d8iA1 LEU 273 HD23 0.11 0.04 0.02 -0.04 0.89 1.03 1d8iA1 ASN 274 H -0.05 0.19 -0.29 -0.55 8.53 7.84 1d8iA1 ASN 274 HA -0.02 0.01 0.31 -0.75 4.76 4.30 1d8iA1 ASN 274 HB2 0.01 -0.03 -0.38 -0.04 2.88 2.44 1d8iA1 ASN 274 HB3 -0.01 0.06 -0.06 -0.04 2.79 2.74 1d8iA1 ASN 274 HD21 0.00 -0.01 0.06 -0.04 7.03 7.05 1d8iA1 ASN 274 HD22 0.01 0.05 0.07 -0.04 7.74 7.83 1d8iA1 ILE 275 H -0.09 -0.04 -0.24 -0.55 8.25 7.33 1d8iA1 ILE 275 HA -0.03 0.23 0.89 -0.75 4.18 4.51 1d8iA1 ILE 275 HB -0.04 -0.03 -0.22 -0.04 1.89 1.56 1d8iA1 ILE 275 HG12 -0.11 -0.04 -0.24 -0.04 1.49 1.06 1d8iA1 ILE 275 HG13 -0.11 -0.02 -0.34 -0.04 1.21 0.70 1d8iA1 ILE 275 HG23 -0.03 0.05 -0.21 -0.04 0.93 0.69 1d8iA1 ILE 275 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1d8iA1 ILE 276 H -0.03 0.55 -0.07 -0.55 8.25 8.15 1d8iA1 ILE 276 HA -0.04 0.21 0.80 -0.75 4.18 4.40 1d8iA1 ILE 276 HB -0.01 -0.04 0.18 -0.04 1.89 1.98 1d8iA1 ILE 276 HG12 -0.02 0.02 -0.03 -0.04 1.49 1.43 1d8iA1 ILE 276 HG13 -0.02 -0.05 -0.50 -0.04 1.21 0.60 1d8iA1 ILE 276 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 1d8iA1 ILE 276 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.77 1d8iA1 PRO 277 HA -0.02 -0.03 0.60 -0.51 4.44 4.48 1d8iA1 PRO 277 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.21 1d8iA1 PRO 277 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 1d8iA1 PRO 277 HG2 -0.06 0.04 0.02 -0.04 2.03 1.99 1d8iA1 PRO 277 HG3 -0.09 0.00 -0.02 -0.04 2.03 1.89 1d8iA1 PRO 277 HD2 -0.05 0.14 0.14 -0.04 3.68 3.87 1d8iA1 PRO 277 HD3 -0.08 0.25 -0.24 -0.04 3.65 3.54 1d8iA1 ASP 278 H 0.00 0.09 0.14 -0.55 8.40 8.08 1d8iA1 ASP 278 HA 0.01 0.04 0.59 -0.75 4.63 4.50 1d8iA1 ASP 278 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 1d8iA1 ASP 278 HB3 0.02 -0.03 0.01 -0.04 2.70 2.67 1d8iA1 ASP 279 H 0.01 0.07 0.14 -0.55 8.40 8.07 1d8iA1 ASP 279 HA 0.01 0.20 0.54 -0.75 4.63 4.62 1d8iA1 ASP 279 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1d8iA1 ASP 279 HB3 0.01 0.12 0.13 -0.04 2.70 2.91 1d8iA1 ASP 280 H 0.02 0.18 0.15 -0.55 8.40 8.20 1d8iA1 ASP 280 HA 0.03 0.13 0.14 -0.75 4.63 4.18 1d8iA1 ASP 280 HB2 0.02 0.01 0.19 -0.04 2.71 2.88 1d8iA1 ASP 280 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1d8iA1 LEU 281 H 0.02 0.09 -0.06 -0.55 8.37 7.87 1d8iA1 LEU 281 HA 0.02 0.09 0.38 -0.75 4.35 4.09 1d8iA1 LEU 281 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1d8iA1 LEU 281 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 1d8iA1 LEU 281 HG 0.00 -0.04 -0.03 -0.04 1.64 1.54 1d8iA1 LEU 281 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.72 1d8iA1 LEU 281 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1d8iA1 THR 282 H 0.02 0.07 -0.35 -0.55 8.28 7.48 1d8iA1 THR 282 HA 0.05 0.12 0.22 -0.75 4.39 4.03 1d8iA1 THR 282 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 1d8iA1 THR 282 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1d8iA1 LYS 283 H 0.05 0.44 -0.12 -0.55 8.42 8.24 1d8iA1 LYS 283 HA 0.08 0.02 0.45 -0.75 4.32 4.11 1d8iA1 LYS 283 HB2 0.05 0.08 0.05 -0.04 1.87 2.01 1d8iA1 LYS 283 HB3 0.07 0.00 -0.09 -0.04 1.79 1.73 1d8iA1 LYS 283 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 1d8iA1 LYS 283 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1d8iA1 LYS 283 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1d8iA1 LYS 283 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1d8iA1 LYS 283 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.98 1d8iA1 LYS 283 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1d8iA1 SER 284 H 0.07 0.62 -0.14 -0.55 8.46 8.46 1d8iA1 SER 284 HA 0.11 0.04 0.38 -0.75 4.49 4.27 1d8iA1 SER 284 HB2 0.05 0.10 0.11 -0.04 3.95 4.16 1d8iA1 SER 284 HB3 0.05 -0.04 -0.12 -0.04 3.93 3.78 1d8iA1 VAL 285 H 0.10 0.54 -0.08 -0.55 8.24 8.25 1d8iA1 VAL 285 HA 0.25 0.02 0.59 -0.75 4.13 4.24 1d8iA1 VAL 285 HB 0.13 0.07 0.07 -0.04 2.12 2.34 1d8iA1 VAL 285 HG13 0.26 -0.01 -0.12 -0.04 0.97 1.06 1d8iA1 VAL 285 HG23 0.03 0.01 0.01 -0.04 0.95 0.97 1d8iA1 GLN 286 H 0.15 0.62 -0.11 -0.55 8.47 8.58 1d8iA1 GLN 286 HA 0.21 0.00 0.36 -0.75 4.36 4.18 1d8iA1 GLN 286 HB2 0.15 0.11 0.20 -0.04 2.15 2.56 1d8iA1 GLN 286 HB3 0.28 -0.01 -0.00 -0.04 2.02 2.24 1d8iA1 GLN 286 HG2 -0.05 -0.02 -0.05 -0.04 2.40 2.24 1d8iA1 GLN 286 HG3 0.03 0.01 -0.03 -0.04 2.39 2.36 1d8iA1 GLN 286 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.84 1d8iA1 GLN 286 HE22 -0.01 0.08 -0.01 -0.04 7.69 7.71 1d8iA1 ASP 287 H 0.21 0.54 -0.13 -0.55 8.40 8.48 1d8iA1 ASP 287 HA 0.23 0.04 0.31 -0.75 4.63 4.46 1d8iA1 ASP 287 HB2 0.19 0.09 0.19 -0.04 2.71 3.15 1d8iA1 ASP 287 HB3 0.18 -0.02 0.02 -0.04 2.70 2.84 1d8iA1 TRP 288 H 0.41 0.55 -0.12 -0.55 7.97 8.26 1d8iA1 TRP 288 HA 0.10 0.02 0.28 -0.75 4.62 4.26 1d8iA1 TRP 288 HB2 0.08 0.01 0.09 -0.04 3.23 3.36 1d8iA1 TRP 288 HB3 0.09 0.05 0.15 -0.04 3.23 3.48 1d8iA1 TRP 288 HD1 0.05 -0.00 -0.02 -0.04 7.22 7.20 1d8iA1 TRP 288 HE1 0.04 -0.01 -0.13 -0.04 10.20 10.06 1d8iA1 TRP 288 HE3 0.08 0.08 -0.13 -0.04 7.59 7.58 1d8iA1 TRP 288 HZ2 0.03 -0.06 -0.66 -0.04 7.44 6.72 1d8iA1 TRP 288 HZ3 0.06 -0.01 -0.18 -0.04 7.13 6.95 1d8iA1 TRP 288 HH2 0.04 -0.01 -0.31 -0.04 7.19 6.86 1d8iA1 VAL 289 H 0.38 0.66 -0.17 -0.55 8.24 8.56 1d8iA1 VAL 289 HA -0.40 0.02 0.43 -0.75 4.13 3.42 1d8iA1 VAL 289 HB 0.30 0.09 0.12 -0.04 2.12 2.59 1d8iA1 VAL 289 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1d8iA1 VAL 289 HG23 0.34 0.00 -0.02 -0.04 0.95 1.23 1d8iA1 TYR 290 H 0.35 0.50 -0.14 -0.55 8.29 8.45 1d8iA1 TYR 290 HA 0.16 0.00 0.22 -0.75 4.56 4.19 1d8iA1 TYR 290 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.08 1d8iA1 TYR 290 HB3 0.10 0.13 0.19 -0.04 2.98 3.36 1d8iA1 TYR 290 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.06 1d8iA1 TYR 290 HE2 -0.16 0.06 -0.01 -0.04 6.85 6.69 1d8iA1 ALA 291 H 0.11 0.58 -0.07 -0.55 8.40 8.49 1d8iA1 ALA 291 HA -0.17 0.04 0.23 -0.75 4.34 3.69 1d8iA1 ALA 291 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1d8iA1 THR 292 H -0.40 0.61 -0.16 -0.55 8.28 7.79 1d8iA1 THR 292 HA -0.30 -0.01 0.50 -0.75 4.39 3.82 1d8iA1 THR 292 HB -0.69 0.10 0.14 -0.04 4.32 3.82 1d8iA1 THR 292 HG23 -0.39 -0.03 -0.08 -0.04 1.22 0.68 1d8iA1 ILE 293 H -0.36 0.56 -0.14 -0.55 8.25 7.75 1d8iA1 ILE 293 HA -0.38 -0.03 0.12 -0.75 4.18 3.13 1d8iA1 ILE 293 HB -0.82 0.07 0.11 -0.04 1.89 1.21 1d8iA1 ILE 293 HG12 -0.36 -0.06 -0.05 -0.04 1.49 0.97 1d8iA1 ILE 293 HG13 -0.33 0.21 0.04 -0.04 1.21 1.09 1d8iA1 ILE 293 HG23 -1.31 -0.01 -0.16 -0.04 0.93 -0.58 1d8iA1 ILE 293 HD13 -0.27 -0.04 -0.10 -0.04 0.88 0.42 1d8iA1 TYR 294 H -0.31 0.46 -0.06 -0.55 8.29 7.83 1d8iA1 TYR 294 HA -0.21 0.10 0.32 -0.75 4.56 4.01 1d8iA1 TYR 294 HB2 -0.71 -0.01 0.15 -0.04 3.06 2.45 1d8iA1 TYR 294 HB3 -0.54 0.09 0.19 -0.04 2.98 2.68 1d8iA1 TYR 294 HD2 -0.31 0.11 0.11 -0.04 7.15 7.02 1d8iA1 TYR 294 HE2 -0.37 0.00 -0.05 -0.04 6.85 6.40 1d8iA1 SER 295 H -0.26 0.30 -0.67 -0.55 8.46 7.28 1d8iA1 SER 295 HA -0.37 0.06 -0.29 -0.75 4.49 3.14 1d8iA1 SER 295 HB2 -0.22 -0.26 0.03 -0.04 3.95 3.46 1d8iA1 SER 295 HB3 -0.25 0.07 0.09 -0.04 3.93 3.80 1d8iA1 ILE 296 H -0.23 0.62 -0.24 -0.55 8.25 7.85 1d8iA1 ILE 296 HA -0.13 0.02 0.68 -0.75 4.18 4.00 1d8iA1 ILE 296 HB -0.20 0.17 0.08 -0.04 1.89 1.90 1d8iA1 ILE 296 HG12 -0.10 -0.08 -0.09 -0.04 1.49 1.18 1d8iA1 ILE 296 HG13 -0.16 0.06 -0.13 -0.04 1.21 0.94 1d8iA1 ILE 296 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 1d8iA1 ILE 296 HD13 -0.15 -0.03 -0.16 -0.04 0.88 0.50 1d8iA1 ALA 297 H -0.08 0.02 0.11 -0.55 8.40 7.91 1d8iA1 ALA 297 HA -0.08 0.16 0.31 -0.75 4.34 3.98 1d8iA1 ALA 297 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.46 1d8iA1 PRO 298 HA -0.08 0.16 0.54 -0.51 4.44 4.55 1d8iA1 PRO 298 HB2 -0.00 -0.07 -0.05 -0.04 2.28 2.11 1d8iA1 PRO 298 HB3 -0.03 0.28 0.10 -0.04 2.02 2.32 1d8iA1 PRO 298 HG2 0.02 0.03 -0.07 -0.04 2.03 1.97 1d8iA1 PRO 298 HG3 0.00 0.11 -0.38 -0.04 2.03 1.72 1d8iA1 PRO 298 HD2 -0.03 -0.02 0.16 -0.04 3.68 3.75 1d8iA1 PRO 298 HD3 -0.06 0.29 -0.11 -0.04 3.65 3.73 1d8iA1 GLU 299 H -0.02 0.11 -0.27 -0.55 8.60 7.88 1d8iA1 GLU 299 HA -0.04 0.09 0.44 -0.75 4.29 4.02 1d8iA1 GLU 299 HB2 0.03 0.02 0.06 -0.04 2.09 2.15 1d8iA1 GLU 299 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 1d8iA1 GLU 299 HG2 0.04 0.06 -0.40 -0.04 2.34 2.00 1d8iA1 GLU 299 HG3 0.03 0.01 -0.08 -0.04 2.34 2.26 1d8iA1 LEU 300 H -0.03 0.64 -0.51 -0.55 8.37 7.92 1d8iA1 LEU 300 HA 0.23 0.17 0.86 -0.75 4.35 4.86 1d8iA1 LEU 300 HB2 -0.00 0.17 0.06 -0.04 1.64 1.82 1d8iA1 LEU 300 HB3 0.09 -0.05 0.08 -0.04 1.64 1.73 1d8iA1 LEU 300 HG 0.03 -0.09 -0.08 -0.04 1.64 1.46 1d8iA1 LEU 300 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1d8iA1 LEU 300 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 1d8iA1 ARG 301 H -0.12 0.39 -0.22 -0.55 8.46 7.96 1d8iA1 ARG 301 HA -0.13 0.05 -0.06 -0.75 4.34 3.44 1d8iA1 ARG 301 HB2 -0.15 0.13 0.11 -0.04 1.90 1.95 1d8iA1 ARG 301 HB3 -0.20 -0.07 -0.00 -0.04 1.80 1.48 1d8iA1 ARG 301 HG2 -0.24 -0.04 -0.06 -0.04 1.67 1.29 1d8iA1 ARG 301 HG3 -0.15 0.12 -0.12 -0.04 1.67 1.49 1d8iA1 ARG 301 HD2 -0.12 -0.02 0.06 -0.04 3.22 3.09 1d8iA1 ARG 301 HD3 -0.31 -0.13 -0.05 -0.04 3.22 2.69 1d8iA1 SER 302 H -0.36 0.18 -0.23 -0.55 8.46 7.50 1d8iA1 SER 302 HA -0.18 0.09 0.57 -0.75 4.49 4.21 1d8iA1 SER 302 HB2 -0.22 -0.03 0.13 -0.04 3.95 3.78 1d8iA1 SER 302 HB3 -0.24 -0.00 0.06 -0.04 3.93 3.71 1d8iA1 PHE 303 H -0.20 0.41 -0.34 -0.55 8.34 7.66 1d8iA1 PHE 303 HA -0.02 0.14 0.61 -0.75 4.62 4.59 1d8iA1 PHE 303 HB2 -0.04 0.16 0.06 -0.04 3.15 3.28 1d8iA1 PHE 303 HB3 -0.03 0.04 -0.03 -0.04 3.06 3.00 1d8iA1 PHE 303 HD2 -0.03 0.04 0.04 -0.04 7.28 7.30 1d8iA1 PHE 303 HE2 -0.02 0.00 0.04 -0.04 7.38 7.36 1d8iA1 PHE 303 HZ -0.01 -0.03 0.02 -0.04 7.32 7.25 1d8iA1 ILE 304 H -0.03 0.27 -0.31 -0.55 8.25 7.63 1d8iA1 ILE 304 HA 0.00 0.22 0.56 -0.75 4.18 4.21 1d8iA1 ILE 304 HB -0.09 0.12 0.14 -0.04 1.89 2.02 1d8iA1 ILE 304 HG12 -0.10 -0.02 -0.09 -0.04 1.49 1.25 1d8iA1 ILE 304 HG13 -0.07 -0.06 -0.10 -0.04 1.21 0.95 1d8iA1 ILE 304 HG23 -0.08 -0.04 -0.19 -0.04 0.93 0.57 1d8iA1 ILE 304 HD13 -0.20 0.05 0.00 -0.04 0.88 0.68 1d8iA1 GLU 305 H 0.02 0.73 0.35 -0.55 8.60 9.15 1d8iA1 GLU 305 HA 0.01 0.05 0.51 -0.75 4.29 4.12 1d8iA1 GLU 305 HB2 0.05 -0.03 0.06 -0.04 2.09 2.13 1d8iA1 GLU 305 HB3 0.04 0.11 0.01 -0.04 1.99 2.11 1d8iA1 GLU 305 HG2 0.05 0.02 -0.13 -0.04 2.34 2.24 1d8iA1 GLU 305 HG3 0.05 -0.02 -0.07 -0.04 2.34 2.26 1d8iA1 LEU 306 H -0.01 0.23 0.08 -0.55 8.37 8.12 1d8iA1 LEU 306 HA 0.05 0.39 1.12 -0.75 4.35 5.16 1d8iA1 LEU 306 HB2 -0.07 0.02 0.02 -0.04 1.64 1.57 1d8iA1 LEU 306 HB3 -0.15 -0.08 0.17 -0.04 1.64 1.55 1d8iA1 LEU 306 HG -0.27 -0.05 -0.27 -0.04 1.64 1.01 1d8iA1 LEU 306 HD13 0.21 0.06 -0.02 -0.04 0.93 1.14 1d8iA1 LEU 306 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 1d8iA1 GLU 307 H 0.14 0.61 0.35 -0.55 8.60 9.15 1d8iA1 GLU 307 HA 0.20 0.27 1.23 -0.75 4.29 5.24 1d8iA1 GLU 307 HB2 0.11 -0.05 -0.06 -0.04 2.09 2.05 1d8iA1 GLU 307 HB3 0.13 0.06 -0.09 -0.04 1.99 2.04 1d8iA1 GLU 307 HG2 0.09 0.01 -0.36 -0.04 2.34 2.04 1d8iA1 GLU 307 HG3 0.09 -0.01 -0.24 -0.04 2.34 2.14 1d8iA1 MET 308 H 0.26 0.71 0.41 -0.55 8.47 9.29 1d8iA1 MET 308 HA 0.02 0.42 1.04 -0.75 4.52 5.24 1d8iA1 MET 308 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 1d8iA1 MET 308 HB3 -0.02 -0.04 0.24 -0.04 2.03 2.17 1d8iA1 MET 308 HG2 -0.47 -0.00 -0.19 -0.04 2.63 1.93 1d8iA1 MET 308 HG3 -0.30 0.03 -0.05 -0.04 2.56 2.20 1d8iA1 MET 308 HE3 -0.55 0.00 -0.09 -0.04 2.10 1.42 1d8iA1 LYS 309 H -0.09 0.70 0.38 -0.55 8.42 8.86 1d8iA1 LYS 309 HA 0.09 0.33 1.19 -0.75 4.32 5.17 1d8iA1 LYS 309 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.88 1d8iA1 LYS 309 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 1d8iA1 LYS 309 HG2 0.08 0.04 -0.01 -0.04 1.46 1.53 1d8iA1 LYS 309 HG3 0.06 -0.08 -0.40 -0.04 1.46 1.00 1d8iA1 LYS 309 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.59 1d8iA1 LYS 309 HD3 0.04 0.01 -0.07 -0.04 1.68 1.63 1d8iA1 LYS 309 HE2 0.06 -0.00 -0.13 -0.04 2.99 2.88 1d8iA1 LYS 309 HE3 0.07 -0.03 -0.18 -0.04 2.99 2.81 1d8iA1 PHE 310 H 0.36 0.33 0.28 -0.55 8.34 8.75 1d8iA1 PHE 310 HA -0.01 0.32 1.03 -0.75 4.62 5.21 1d8iA1 PHE 310 HB2 -0.11 -0.09 0.11 -0.04 3.15 3.01 1d8iA1 PHE 310 HB3 -0.14 0.04 -0.01 -0.04 3.06 2.90 1d8iA1 PHE 310 HD2 0.00 0.16 -0.04 -0.04 7.28 7.37 1d8iA1 PHE 310 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.18 1d8iA1 PHE 310 HZ -0.05 0.02 0.00 -0.04 7.32 7.25 1d8iA1 GLY 311 H 0.12 0.66 0.23 -0.55 8.43 8.90 1d8iA1 GLY 311 HA2 0.08 0.28 0.50 -0.51 4.01 4.36 1d8iA1 GLY 311 HA3 0.06 0.12 0.47 -0.51 4.01 4.14 1d8iA1 VAL 312 H 0.07 0.30 0.21 -0.55 8.24 8.26 1d8iA1 VAL 312 HA 0.05 0.02 1.06 -0.75 4.13 4.51 1d8iA1 VAL 312 HB 0.04 0.00 0.18 -0.04 2.12 2.30 1d8iA1 VAL 312 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 1d8iA1 VAL 312 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 1d8iA1 ILE 313 H -0.03 0.10 0.16 -0.55 8.25 7.94 1d8iA1 ILE 313 HA -0.11 0.28 0.71 -0.75 4.18 4.31 1d8iA1 ILE 313 HB -0.22 -0.05 0.08 -0.04 1.89 1.65 1d8iA1 ILE 313 HG12 -0.03 0.04 -0.20 -0.04 1.49 1.27 1d8iA1 ILE 313 HG13 -0.03 -0.07 -0.09 -0.04 1.21 0.97 1d8iA1 ILE 313 HG23 -0.19 -0.01 -0.27 -0.04 0.93 0.42 1d8iA1 ILE 313 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.61 1d8iA1 ILE 314 H -0.33 0.70 0.38 -0.55 8.25 8.45 1d8iA1 ILE 314 HA -0.14 0.21 0.65 -0.75 4.18 4.14 1d8iA1 ILE 314 HB -0.84 -0.05 0.04 -0.04 1.89 1.00 1d8iA1 ILE 314 HG12 -0.18 0.04 -0.15 -0.04 1.49 1.15 1d8iA1 ILE 314 HG13 -0.07 -0.03 -0.09 -0.04 1.21 0.98 1d8iA1 ILE 314 HG23 -0.03 0.09 -0.21 -0.04 0.93 0.74 1d8iA1 ILE 314 HD13 -0.05 0.05 -0.41 -0.04 0.88 0.43 1d8iA1 ASP 315 H -0.05 0.23 0.01 -0.55 8.40 8.04 1d8iA1 ASP 315 HA 0.05 0.09 0.56 -0.75 4.63 4.58 1d8iA1 ASP 315 HB2 0.07 -0.06 0.03 -0.04 2.71 2.70 1d8iA1 ASP 315 HB3 0.04 -0.03 -0.02 -0.04 2.70 2.64 1d8iA1 ALA 316 H 0.07 0.10 0.02 -0.55 8.40 8.04 1d8iA1 ALA 316 HA 0.11 0.12 0.24 -0.75 4.34 4.05 1d8iA1 ALA 316 HB3 0.04 -0.01 0.06 -0.04 1.41 1.47 1d8iA1 LYS 317 H 0.03 0.03 -0.18 -0.55 8.42 7.75 1d8iA1 LYS 317 HA 0.03 0.20 1.04 -0.75 4.32 4.83 1d8iA1 LYS 317 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 1d8iA1 LYS 317 HB3 0.01 0.00 0.06 -0.04 1.79 1.82 1d8iA1 LYS 317 HG2 0.02 0.09 -0.26 -0.04 1.46 1.27 1d8iA1 LYS 317 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1d8iA1 LYS 317 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1d8iA1 LYS 317 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1d8iA1 LYS 317 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1d8iA1 LYS 317 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1d8iA1 GLY 318 H 0.03 0.31 -0.03 -0.55 8.43 8.19 1d8iA1 GLY 318 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1d8iA1 GLY 318 HA3 0.00 0.10 0.60 -0.51 4.01 4.20 1d8iA1 PRO 319 HA 0.03 0.20 0.74 -0.51 4.44 4.90 1d8iA1 PRO 319 HB2 0.01 0.02 -0.05 -0.04 2.28 2.21 1d8iA1 PRO 319 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1d8iA1 PRO 319 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1d8iA1 PRO 319 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1d8iA1 PRO 319 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1d8iA1 PRO 319 HD3 0.01 0.09 0.20 -0.04 3.65 3.90 1d8iA1 ASP 320 H -0.01 0.01 -0.20 -0.55 8.40 7.65 1d8iA1 ASP 320 HA -0.02 0.15 0.68 -0.75 4.63 4.69 1d8iA1 ASP 320 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.69 1d8iA1 ASP 320 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 1d8iA1 ARG 321 H -0.03 0.04 0.11 -0.55 8.46 8.03 1d8iA1 ARG 321 HA -0.08 0.25 0.54 -0.75 4.34 4.30 1d8iA1 ARG 321 HB2 -0.04 -0.04 0.16 -0.04 1.90 1.94 1d8iA1 ARG 321 HB3 -0.03 -0.03 0.17 -0.04 1.80 1.87 1d8iA1 ARG 321 HG2 0.00 0.24 0.07 -0.04 1.67 1.94 1d8iA1 ARG 321 HG3 -0.02 -0.15 0.18 -0.04 1.67 1.64 1d8iA1 ARG 321 HD2 -0.05 -0.01 0.08 -0.04 3.22 3.21 1d8iA1 ARG 321 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 1d8iA1 VAL 322 H -0.19 0.53 0.30 -0.55 8.24 8.33 1d8iA1 VAL 322 HA -0.15 0.03 0.54 -0.75 4.13 3.80 1d8iA1 VAL 322 HB -0.47 -0.07 -0.02 -0.04 2.12 1.53 1d8iA1 VAL 322 HG13 -0.15 0.01 -0.18 -0.04 0.97 0.61 1d8iA1 VAL 322 HG23 -1.04 0.01 -0.08 -0.04 0.95 -0.21 1d8iA1 ASN 323 H -0.15 0.05 -0.08 -0.55 8.53 7.80 1d8iA1 ASN 323 HA -0.11 0.20 0.87 -0.75 4.76 4.97 1d8iA1 ASN 323 HB2 -0.03 0.12 -0.32 -0.04 2.88 2.61 1d8iA1 ASN 323 HB3 -0.04 -0.07 0.02 -0.04 2.79 2.66 1d8iA1 ASN 323 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1d8iA1 ASN 323 HD22 0.07 0.08 0.06 -0.04 7.74 7.90 1d8iA1 PRO 324 HA -0.00 0.08 0.61 -0.51 4.44 4.62 1d8iA1 PRO 324 HB2 0.06 0.04 -0.09 -0.04 2.28 2.24 1d8iA1 PRO 324 HB3 0.15 -0.03 0.05 -0.04 2.02 2.14 1d8iA1 PRO 324 HG2 -0.15 0.02 -0.09 -0.04 2.03 1.77 1d8iA1 PRO 324 HG3 -0.51 0.00 -0.09 -0.04 2.03 1.40 1d8iA1 PRO 324 HD2 -0.98 0.24 -0.22 -0.04 3.68 2.68 1d8iA1 PRO 324 HD3 -0.54 0.01 -0.07 -0.04 3.65 3.01 1d8iA1 PRO 325 HA 0.03 0.16 0.21 -0.51 4.44 4.33 1d8iA1 PRO 325 HB2 0.02 0.00 0.20 -0.04 2.28 2.47 1d8iA1 PRO 325 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1d8iA1 PRO 325 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1d8iA1 PRO 325 HG3 0.01 0.02 0.09 -0.04 2.03 2.12 1d8iA1 PRO 325 HD2 0.03 0.06 0.14 -0.04 3.68 3.86 1d8iA1 PRO 325 HD3 0.01 0.15 0.23 -0.04 3.65 4.01 1d8iA1 VAL 326 H 0.10 0.78 0.07 -0.55 8.24 8.64 1d8iA1 VAL 326 HA 0.06 0.14 0.93 -0.75 4.13 4.51 1d8iA1 VAL 326 HB 0.10 -0.12 0.04 -0.04 2.12 2.09 1d8iA1 VAL 326 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1d8iA1 VAL 326 HG23 0.25 -0.00 -0.22 -0.04 0.95 0.93 1d8iA1 SER 327 H 0.05 0.05 0.19 -0.55 8.46 8.19 1d8iA1 SER 327 HA 0.03 0.35 1.07 -0.75 4.49 5.19 1d8iA1 SER 327 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1d8iA1 SER 327 HB3 0.00 0.00 0.19 -0.04 3.93 4.08 1d8iA1 SER 328 H 0.02 0.20 0.13 -0.55 8.46 8.27 1d8iA1 SER 328 HA -0.04 0.16 0.80 -0.75 4.49 4.66 1d8iA1 SER 328 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 1d8iA1 SER 328 HB3 -0.01 0.07 -0.28 -0.04 3.93 3.67 1d8iA1 GLN 329 H -0.04 0.08 0.13 -0.55 8.47 8.09 1d8iA1 GLN 329 HA -0.08 0.35 0.18 -0.75 4.36 4.06 1d8iA1 GLN 329 HB2 -0.07 -0.04 0.06 -0.04 2.15 2.05 1d8iA1 GLN 329 HB3 -0.03 -0.08 0.08 -0.04 2.02 1.95 1d8iA1 GLN 329 HG2 -0.03 -0.04 -0.38 -0.04 2.40 1.91 1d8iA1 GLN 329 HG3 -0.07 0.14 -0.28 -0.04 2.39 2.14 1d8iA1 GLN 329 HE21 -0.06 -0.00 -0.12 -0.04 6.97 6.75 1d8iA1 GLN 329 HE22 -0.07 0.06 -0.18 -0.04 7.69 7.46 1d8iA1 CYS 330 H 0.04 0.56 0.27 -0.55 8.50 8.82 1d8iA1 CYS 330 HA 0.03 0.06 0.84 -0.75 4.58 4.75 1d8iA1 CYS 330 HB2 0.07 0.01 0.08 -0.04 2.97 3.09 1d8iA1 CYS 330 HB3 0.05 0.04 -0.10 -0.04 2.97 2.93 1d8iA1 VAL 331 H 0.03 0.11 0.14 -0.55 8.24 7.97 1d8iA1 VAL 331 HA 0.01 0.32 0.74 -0.75 4.13 4.44 1d8iA1 VAL 331 HB -0.00 -0.05 0.15 -0.04 2.12 2.17 1d8iA1 VAL 331 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 1d8iA1 VAL 331 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 1d8iA1 PHE 332 H 0.14 0.55 0.28 -0.55 8.34 8.76 1d8iA1 PHE 332 HA -0.01 0.20 0.89 -0.75 4.62 4.94 1d8iA1 PHE 332 HB2 0.05 -0.03 -0.04 -0.04 3.15 3.08 1d8iA1 PHE 332 HB3 -0.01 -0.05 0.09 -0.04 3.06 3.04 1d8iA1 PHE 332 HD2 -0.09 0.02 -0.10 -0.04 7.28 7.06 1d8iA1 PHE 332 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.13 1d8iA1 PHE 332 HZ -0.13 0.00 -0.07 -0.04 7.32 7.09 1d8iA1 THR 333 H -0.57 0.20 -0.05 -0.55 8.28 7.31 1d8iA1 THR 333 HA -0.18 0.19 0.77 -0.75 4.39 4.41 1d8iA1 THR 333 HB -0.11 0.02 0.08 -0.04 4.32 4.28 1d8iA1 THR 333 HG23 -0.07 0.04 -0.23 -0.04 1.22 0.92 1d8iA1 GLU 334 H -0.38 0.26 -0.09 -0.55 8.60 7.84 1d8iA1 GLU 334 HA -0.24 0.13 0.79 -0.75 4.29 4.22 1d8iA1 GLU 334 HB2 -0.82 -0.04 -0.05 -0.04 2.09 1.14 1d8iA1 GLU 334 HB3 -0.08 -0.02 0.09 -0.04 1.99 1.94 1d8iA1 GLU 334 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 1d8iA1 GLU 334 HG3 -0.10 0.01 0.12 -0.04 2.34 2.32 1d8iA1 LEU 335 H -0.07 0.14 0.07 -0.55 8.37 7.96 1d8iA1 LEU 335 HA -0.02 0.06 0.57 -0.75 4.35 4.21 1d8iA1 LEU 335 HB2 -0.02 0.03 0.13 -0.04 1.64 1.74 1d8iA1 LEU 335 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1d8iA1 LEU 335 HG 0.01 0.06 -0.16 -0.04 1.64 1.50 1d8iA1 LEU 335 HD13 0.00 0.00 0.10 -0.04 0.93 0.99 1d8iA1 LEU 335 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1d8iA1 ASP 336 H 0.02 0.12 0.16 -0.55 8.40 8.16 1d8iA1 ASP 336 HA 0.05 0.05 0.30 -0.75 4.63 4.28 1d8iA1 ASP 336 HB2 0.04 0.05 -0.06 -0.04 2.71 2.71 1d8iA1 ASP 336 HB3 0.06 0.03 0.17 -0.04 2.70 2.92 1d8iA1 ALA 337 H 0.07 0.39 -0.37 -0.55 8.40 7.94 1d8iA1 ALA 337 HA 0.11 0.11 0.72 -0.75 4.34 4.53 1d8iA1 ALA 337 HB3 0.22 -0.05 -0.02 -0.04 1.41 1.52 1d8iA1 HIS 338 H -0.28 0.68 0.36 -0.55 8.41 8.62 1d8iA1 HIS 338 HA 0.02 0.16 0.86 -0.75 4.63 4.91 1d8iA1 HIS 338 HB2 -0.00 -0.03 -0.05 -0.04 3.26 3.14 1d8iA1 HIS 338 HB3 0.01 0.04 -0.17 -0.04 3.20 3.04 1d8iA1 HIS 338 HD2 0.00 -0.06 -0.26 -0.04 6.97 6.61 1d8iA1 HIS 338 HE1 0.01 0.12 -0.20 -0.04 7.75 7.64 1d8iA1 LEU 339 H 0.07 0.23 0.09 -0.55 8.37 8.21 1d8iA1 LEU 339 HA -0.03 0.38 0.85 -0.75 4.35 4.79 1d8iA1 LEU 339 HB2 -0.02 -0.07 -0.30 -0.04 1.64 1.22 1d8iA1 LEU 339 HB3 -0.00 -0.02 -0.09 -0.04 1.64 1.48 1d8iA1 LEU 339 HG 0.01 0.08 -0.41 -0.04 1.64 1.27 1d8iA1 LEU 339 HD13 -0.02 -0.01 -0.62 -0.04 0.93 0.23 1d8iA1 LEU 339 HD23 0.00 -0.01 -0.78 -0.04 0.89 0.07 1d8iA1 THR 340 H 0.05 0.25 0.07 -0.55 8.28 8.09 1d8iA1 THR 340 HA 0.04 0.20 0.85 -0.75 4.39 4.72 1d8iA1 THR 340 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 1d8iA1 THR 340 HG23 0.02 0.02 -0.17 -0.04 1.22 1.06 1d8iA1 PRO 341 HA 0.03 0.23 0.38 -0.51 4.44 4.57 1d8iA1 PRO 341 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 1d8iA1 PRO 341 HB3 0.04 -0.00 0.04 -0.04 2.02 2.06 1d8iA1 PRO 341 HG2 0.02 0.01 0.02 -0.04 2.03 2.03 1d8iA1 PRO 341 HG3 0.02 0.01 -0.03 -0.04 2.03 1.99 1d8iA1 PRO 341 HD2 0.01 0.08 0.17 -0.04 3.68 3.89 1d8iA1 PRO 341 HD3 0.01 0.30 0.12 -0.04 3.65 4.04 1d8iA1 ASN 342 H -0.00 0.46 0.39 -0.55 8.53 8.83 1d8iA1 ASN 342 HA -0.00 0.14 0.64 -0.75 4.76 4.78 1d8iA1 ASN 342 HB2 0.01 0.19 -0.47 -0.04 2.88 2.57 1d8iA1 ASN 342 HB3 0.03 -0.02 -0.06 -0.04 2.79 2.71 1d8iA1 ASN 342 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1d8iA1 ASN 342 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 1d8iA1 ILE 343 H -0.02 0.42 0.38 -0.55 8.25 8.48 1d8iA1 ILE 343 HA -0.42 0.07 0.61 -0.75 4.18 3.69 1d8iA1 ILE 343 HB -0.11 0.09 -0.00 -0.04 1.89 1.83 1d8iA1 ILE 343 HG12 -0.31 -0.03 -0.08 -0.04 1.49 1.03 1d8iA1 ILE 343 HG13 -0.90 -0.03 0.00 -0.04 1.21 0.24 1d8iA1 ILE 343 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1d8iA1 ILE 343 HD13 -0.78 0.05 -0.16 -0.04 0.88 -0.06 1d8iA1 ASP 344 H 0.21 0.17 0.14 -0.55 8.40 8.37 1d8iA1 ASP 344 HA 0.02 0.08 0.52 -0.75 4.63 4.50 1d8iA1 ASP 344 HB2 0.10 0.14 0.16 -0.04 2.71 3.06 1d8iA1 ASP 344 HB3 0.11 -0.00 0.18 -0.04 2.70 2.95 1d8iA1 ALA 345 H -0.12 0.20 0.24 -0.55 8.40 8.16 1d8iA1 ALA 345 HA -0.76 0.11 0.32 -0.75 4.34 3.26 1d8iA1 ALA 345 HB3 -0.24 0.03 0.07 -0.04 1.41 1.23 1d8iA1 SER 346 H -0.06 0.10 -0.09 -0.55 8.46 7.86 1d8iA1 SER 346 HA -0.02 0.10 0.69 -0.75 4.49 4.51 1d8iA1 SER 346 HB2 -0.02 0.03 0.09 -0.04 3.95 4.00 1d8iA1 SER 346 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1d8iA1 LEU 347 H 0.00 0.10 -0.19 -0.55 8.37 7.74 1d8iA1 LEU 347 HA -0.01 0.14 0.50 -0.75 4.35 4.23 1d8iA1 LEU 347 HB2 0.05 0.09 0.08 -0.04 1.64 1.82 1d8iA1 LEU 347 HB3 0.02 0.03 0.00 -0.04 1.64 1.66 1d8iA1 LEU 347 HG 0.03 -0.12 0.05 -0.04 1.64 1.56 1d8iA1 LEU 347 HD13 0.21 -0.01 0.04 -0.04 0.93 1.13 1d8iA1 LEU 347 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1d8iA1 PHE 348 H 0.10 0.41 -0.27 -0.55 8.34 8.03 1d8iA1 PHE 348 HA -0.07 0.01 0.19 -0.75 4.62 4.00 1d8iA1 PHE 348 HB2 -0.10 0.04 -0.06 -0.04 3.15 2.99 1d8iA1 PHE 348 HB3 -0.21 0.13 0.13 -0.04 3.06 3.06 1d8iA1 PHE 348 HD2 0.01 0.03 -0.19 -0.04 7.28 7.08 1d8iA1 PHE 348 HE2 0.09 0.07 -0.06 -0.04 7.38 7.44 1d8iA1 PHE 348 HZ 0.08 -0.00 -0.34 -0.04 7.32 7.02 1d8iA1 LYS 349 H 0.12 0.38 -0.23 -0.55 8.42 8.14 1d8iA1 LYS 349 HA -0.03 0.03 0.50 -0.75 4.32 4.06 1d8iA1 LYS 349 HB2 0.07 -0.04 0.11 -0.04 1.87 1.97 1d8iA1 LYS 349 HB3 0.09 0.10 0.18 -0.04 1.79 2.12 1d8iA1 LYS 349 HG2 0.01 0.10 -0.10 -0.04 1.46 1.42 1d8iA1 LYS 349 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.31 1d8iA1 LYS 349 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 1d8iA1 LYS 349 HD3 0.02 0.05 0.09 -0.04 1.68 1.81 1d8iA1 LYS 349 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1d8iA1 LYS 349 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1d8iA1 GLU 350 H -0.02 0.47 -0.14 -0.55 8.60 8.38 1d8iA1 GLU 350 HA -0.02 0.03 0.59 -0.75 4.29 4.13 1d8iA1 GLU 350 HB2 -0.04 0.07 0.00 -0.04 2.09 2.08 1d8iA1 GLU 350 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.96 1d8iA1 GLU 350 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 1d8iA1 GLU 350 HG3 -0.02 0.32 0.17 -0.04 2.34 2.77 1d8iA1 LEU 351 H -0.09 0.67 -0.15 -0.55 8.37 8.26 1d8iA1 LEU 351 HA -0.04 0.05 0.54 -0.75 4.35 4.15 1d8iA1 LEU 351 HB2 -0.12 0.02 0.01 -0.04 1.64 1.51 1d8iA1 LEU 351 HB3 -0.18 0.10 0.06 -0.04 1.64 1.58 1d8iA1 LEU 351 HG -0.15 -0.03 -0.27 -0.04 1.64 1.16 1d8iA1 LEU 351 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 1d8iA1 LEU 351 HD23 -0.21 -0.00 -0.07 -0.04 0.89 0.57 1d8iA1 SER 352 H -0.21 0.59 -0.13 -0.55 8.46 8.17 1d8iA1 SER 352 HA -0.18 0.01 0.43 -0.75 4.49 4.01 1d8iA1 SER 352 HB2 -0.10 0.06 0.14 -0.04 3.95 4.01 1d8iA1 SER 352 HB3 -0.10 -0.06 0.08 -0.04 3.93 3.81 1d8iA1 LYS 353 H -0.06 0.45 -0.13 -0.55 8.42 8.12 1d8iA1 LYS 353 HA -0.04 -0.01 0.35 -0.75 4.32 3.87 1d8iA1 LYS 353 HB2 -0.01 0.16 0.10 -0.04 1.87 2.08 1d8iA1 LYS 353 HB3 -0.01 -0.04 -0.17 -0.04 1.79 1.53 1d8iA1 LYS 353 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 1d8iA1 LYS 353 HG3 -0.01 0.10 0.05 -0.04 1.46 1.56 1d8iA1 LYS 353 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1d8iA1 LYS 353 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1d8iA1 LYS 353 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 1d8iA1 LYS 353 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1d8iA1 TYR 354 H 0.05 0.50 -0.25 -0.55 8.29 8.04 1d8iA1 TYR 354 HA -0.10 0.00 0.62 -0.75 4.56 4.33 1d8iA1 TYR 354 HB2 -0.09 0.02 0.12 -0.04 3.06 3.07 1d8iA1 TYR 354 HB3 -0.13 0.10 0.19 -0.04 2.98 3.10 1d8iA1 TYR 354 HD2 -0.11 0.02 -0.03 -0.04 7.15 6.99 1d8iA1 TYR 354 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.66 1d8iA1 ILE 355 H -0.16 0.68 -0.08 -0.55 8.25 8.14 1d8iA1 ILE 355 HA -0.64 -0.02 0.37 -0.75 4.18 3.14 1d8iA1 ILE 355 HB -0.53 0.06 0.13 -0.04 1.89 1.51 1d8iA1 ILE 355 HG12 -0.22 -0.04 -0.02 -0.04 1.49 1.17 1d8iA1 ILE 355 HG13 -0.07 0.01 0.02 -0.04 1.21 1.13 1d8iA1 ILE 355 HG23 -1.05 -0.01 -0.07 -0.04 0.93 -0.24 1d8iA1 ILE 355 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 1d8iA1 ARG 356 H -0.25 0.64 -0.18 -0.55 8.46 8.12 1d8iA1 ARG 356 HA -0.08 -0.02 0.21 -0.75 4.34 3.71 1d8iA1 ARG 356 HB2 0.02 0.05 0.08 -0.04 1.90 2.00 1d8iA1 ARG 356 HB3 -0.06 0.06 0.14 -0.04 1.80 1.90 1d8iA1 ARG 356 HG2 -0.02 0.00 -0.07 -0.04 1.67 1.53 1d8iA1 ARG 356 HG3 0.05 -0.03 0.03 -0.04 1.67 1.67 1d8iA1 ARG 356 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 1d8iA1 ARG 356 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 1d8iA1 GLY 357 H -0.19 0.53 -0.30 -0.55 8.43 7.91 1d8iA1 GLY 357 HA2 -0.11 -0.06 0.12 -0.51 4.01 3.44 1d8iA1 GLY 357 HA3 -0.14 0.04 0.35 -0.51 4.01 3.75 1d8iA1 ILE 358 H -0.47 0.61 -0.06 -0.55 8.25 7.78 1d8iA1 ILE 358 HA -0.24 -0.08 0.28 -0.75 4.18 3.39 1d8iA1 ILE 358 HB -0.60 0.14 0.17 -0.04 1.89 1.56 1d8iA1 ILE 358 HG12 -1.04 0.28 0.04 -0.04 1.49 0.73 1d8iA1 ILE 358 HG13 -1.04 -0.07 -0.06 -0.04 1.21 0.01 1d8iA1 ILE 358 HG23 -0.16 -0.03 -0.06 -0.04 0.93 0.64 1d8iA1 ILE 358 HD13 -0.22 -0.03 -0.02 -0.04 0.88 0.57 1d8iA1 SER 359 H -0.55 0.68 -0.13 -0.55 8.46 7.91 1d8iA1 SER 359 HA -0.79 -0.02 0.19 -0.75 4.49 3.12 1d8iA1 SER 359 HB2 -0.24 -0.08 0.01 -0.04 3.95 3.60 1d8iA1 SER 359 HB3 -0.58 0.01 0.03 -0.04 3.93 3.34 1d8iA1 GLU 360 H -0.16 0.57 -0.33 -0.55 8.60 8.13 1d8iA1 GLU 360 HA -0.03 0.16 0.70 -0.75 4.29 4.37 1d8iA1 GLU 360 HB2 -0.06 0.05 0.02 -0.04 2.09 2.06 1d8iA1 GLU 360 HB3 -0.03 -0.12 0.11 -0.04 1.99 1.91 1d8iA1 GLU 360 HG2 -0.02 -0.07 -0.04 -0.04 2.34 2.17 1d8iA1 GLU 360 HG3 -0.05 0.02 -0.25 -0.04 2.34 2.01 1d8iA1 VAL 361 H -0.07 0.43 -0.10 -0.55 8.24 7.95 1d8iA1 VAL 361 HA -0.02 -0.04 0.53 -0.75 4.13 3.85 1d8iA1 VAL 361 HB -0.02 0.18 0.14 -0.04 2.12 2.38 1d8iA1 VAL 361 HG13 0.01 -0.06 -0.07 -0.04 0.97 0.81 1d8iA1 VAL 361 HG23 -0.05 0.07 0.00 -0.04 0.95 0.94 1d8iA1 THR 362 H 0.00 0.11 0.21 -0.55 8.28 8.06 1d8iA1 THR 362 HA 0.01 0.18 0.00 -0.75 4.39 3.83 1d8iA1 THR 362 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1d8iA1 THR 362 HG23 0.00 0.03 0.10 -0.04 1.22 1.31 1d8iA1 GLU 363 H 0.02 0.05 -0.19 -0.55 8.60 7.93 1d8iA1 GLU 363 HA 0.03 0.08 0.36 -0.75 4.29 4.01 1d8iA1 GLU 363 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1d8iA1 GLU 363 HB3 0.02 -0.05 0.07 -0.04 1.99 1.98 1d8iA1 GLU 363 HG2 0.03 -0.03 -0.16 -0.04 2.34 2.14 1d8iA1 GLU 363 HG3 0.04 0.06 -0.39 -0.04 2.34 2.01 1d8iA1 ASN 364 H 0.06 0.71 -0.29 -0.55 8.53 8.46 1d8iA1 ASN 364 HA 0.09 0.08 0.34 -0.75 4.76 4.51 1d8iA1 ASN 364 HB2 0.25 -0.09 0.18 -0.04 2.88 3.17 1d8iA1 ASN 364 HB3 0.12 -0.01 0.00 -0.04 2.79 2.86 1d8iA1 ASN 364 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 1d8iA1 ASN 364 HD22 0.11 -0.08 -0.05 -0.04 7.74 7.68 1d8iA1 THR 365 H 0.06 0.33 -0.05 -0.55 8.28 8.07 1d8iA1 THR 365 HA 0.12 0.25 0.46 -0.75 4.39 4.47 1d8iA1 THR 365 HB 0.03 0.10 -0.16 -0.04 4.32 4.24 1d8iA1 THR 365 HG23 0.03 0.04 0.14 -0.04 1.22 1.39 1d8iA1 GLY 366 H 0.05 0.07 -0.18 -0.55 8.43 7.82 1d8iA1 GLY 366 HA2 0.03 0.14 -0.03 -0.51 4.01 3.65 1d8iA1 GLY 366 HA3 0.02 -0.04 0.27 -0.51 4.01 3.75 1d8iA1 LYS 367 H 0.07 0.23 -0.44 -0.55 8.42 7.72 1d8iA1 LYS 367 HA -0.17 0.01 0.63 -0.75 4.32 4.02 1d8iA1 LYS 367 HB2 0.05 0.23 0.08 -0.04 1.87 2.19 1d8iA1 LYS 367 HB3 -0.45 -0.05 -0.09 -0.04 1.79 1.16 1d8iA1 LYS 367 HG2 -0.22 -0.05 0.01 -0.04 1.46 1.16 1d8iA1 LYS 367 HG3 -0.25 -0.06 0.04 -0.04 1.46 1.15 1d8iA1 LYS 367 HD2 -0.03 -0.07 -0.10 -0.04 1.69 1.45 1d8iA1 LYS 367 HD3 0.03 0.09 0.02 -0.04 1.68 1.77 1d8iA1 LYS 367 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1d8iA1 LYS 367 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1d8iA1 PHE 368 H 0.34 0.39 0.04 -0.55 8.34 8.56 1d8iA1 PHE 368 HA 0.05 0.37 1.33 -0.75 4.62 5.62 1d8iA1 PHE 368 HB2 0.09 0.11 0.07 -0.04 3.15 3.37 1d8iA1 PHE 368 HB3 0.15 -0.02 -0.10 -0.04 3.06 3.06 1d8iA1 PHE 368 HD2 0.15 0.11 -0.09 -0.04 7.28 7.40 1d8iA1 PHE 368 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.21 1d8iA1 PHE 368 HZ -0.10 -0.05 -0.11 -0.04 7.32 7.02 1d8iA1 SER 369 H 0.17 0.37 0.36 -0.55 8.46 8.82 1d8iA1 SER 369 HA 0.08 0.11 0.66 -0.75 4.49 4.58 1d8iA1 SER 369 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 1d8iA1 SER 369 HB3 0.05 0.10 -0.10 -0.04 3.93 3.94 1d8iA1 ILE 370 H 0.01 0.18 0.15 -0.55 8.25 8.03 1d8iA1 ILE 370 HA -0.20 0.43 0.89 -0.75 4.18 4.55 1d8iA1 ILE 370 HB -0.09 -0.04 0.12 -0.04 1.89 1.84 1d8iA1 ILE 370 HG12 -0.06 0.05 -0.04 -0.04 1.49 1.39 1d8iA1 ILE 370 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.05 1d8iA1 ILE 370 HG23 -0.44 -0.00 -0.07 -0.04 0.93 0.37 1d8iA1 ILE 370 HD13 0.05 0.00 -0.05 -0.04 0.88 0.85 1d8iA1 ILE 371 H -0.15 0.58 0.20 -0.55 8.25 8.34 1d8iA1 ILE 371 HA -0.04 0.12 0.71 -0.75 4.18 4.22 1d8iA1 ILE 371 HB -0.03 -0.04 0.11 -0.04 1.89 1.88 1d8iA1 ILE 371 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.51 1d8iA1 ILE 371 HG13 -0.01 -0.05 -0.41 -0.04 1.21 0.70 1d8iA1 ILE 371 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1d8iA1 ILE 371 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78 1d8iA1 GLU 372 H -0.04 0.16 0.12 -0.55 8.60 8.29 1d8iA1 GLU 372 HA -0.04 0.30 1.06 -0.75 4.29 4.86 1d8iA1 GLU 372 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.13 1d8iA1 GLU 372 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 1d8iA1 GLU 372 HG2 -0.08 0.03 0.03 -0.04 2.34 2.27 1d8iA1 GLU 372 HG3 -0.06 -0.03 -0.07 -0.04 2.34 2.15 1d8iA1 SER 373 H 0.00 0.75 0.38 -0.55 8.46 9.05 1d8iA1 SER 373 HA 0.01 0.05 0.44 -0.75 4.49 4.23 1d8iA1 SER 373 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 1d8iA1 SER 373 HB3 0.01 0.08 -0.31 -0.04 3.93 3.67 1d8iA1 GLN 374 H 0.01 0.25 0.14 -0.55 8.47 8.33 1d8iA1 GLN 374 HA 0.02 0.47 1.01 -0.75 4.36 5.10 1d8iA1 GLN 374 HB2 0.02 -0.10 0.17 -0.04 2.15 2.20 1d8iA1 GLN 374 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 1d8iA1 GLN 374 HG2 0.02 0.11 -0.27 -0.04 2.40 2.21 1d8iA1 GLN 374 HG3 0.01 -0.07 -0.15 -0.04 2.39 2.15 1d8iA1 GLN 374 HE21 0.02 0.01 -0.03 -0.04 6.97 6.94 1d8iA1 GLN 374 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 1d8iA1 THR 375 H 0.02 0.59 0.37 -0.55 8.28 8.71 1d8iA1 THR 375 HA 0.02 0.24 0.68 -0.75 4.39 4.57 1d8iA1 THR 375 HB 0.03 -0.00 -0.00 -0.04 4.32 4.30 1d8iA1 THR 375 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1d8iA1 ARG 376 H 0.02 0.52 0.27 -0.55 8.46 8.73 1d8iA1 ARG 376 HA 0.04 0.19 0.97 -0.75 4.34 4.78 1d8iA1 ARG 376 HB2 0.03 -0.01 0.03 -0.04 1.90 1.90 1d8iA1 ARG 376 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 1d8iA1 ARG 376 HG2 0.02 -0.01 -0.34 -0.04 1.67 1.29 1d8iA1 ARG 376 HG3 0.05 -0.00 -0.10 -0.04 1.67 1.58 1d8iA1 ARG 376 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 1d8iA1 ARG 376 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.11 1d8iA1 ASP 377 H 0.02 0.72 0.31 -0.55 8.40 8.90 1d8iA1 ASP 377 HA 0.02 0.29 1.08 -0.75 4.63 5.27 1d8iA1 ASP 377 HB2 0.01 -0.03 0.13 -0.04 2.71 2.77 1d8iA1 ASP 377 HB3 0.01 0.04 -0.06 -0.04 2.70 2.65 1d8iA1 SER 378 H -0.01 0.62 0.27 -0.55 8.46 8.79 1d8iA1 SER 378 HA -0.11 0.24 1.19 -0.75 4.49 5.05 1d8iA1 SER 378 HB2 -0.16 -0.04 0.14 -0.04 3.95 3.85 1d8iA1 SER 378 HB3 -0.40 0.06 0.12 -0.04 3.93 3.67 1d8iA1 VAL 379 H -0.17 0.61 0.29 -0.55 8.24 8.41 1d8iA1 VAL 379 HA -0.08 0.36 1.07 -0.75 4.13 4.72 1d8iA1 VAL 379 HB -0.03 -0.06 0.14 -0.04 2.12 2.12 1d8iA1 VAL 379 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 1d8iA1 VAL 379 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.75 1d8iA1 TYR 380 H 0.02 0.90 0.35 -0.55 8.29 9.01 1d8iA1 TYR 380 HA -0.00 0.13 1.05 -0.75 4.56 4.98 1d8iA1 TYR 380 HB2 -0.37 -0.09 -0.04 -0.04 3.06 2.52 1d8iA1 TYR 380 HB3 -0.10 0.11 -0.03 -0.04 2.98 2.91 1d8iA1 TYR 380 HD2 -0.08 0.03 -0.24 -0.04 7.15 6.82 1d8iA1 TYR 380 HE2 -0.02 0.08 -0.17 -0.04 6.85 6.69 1d8iA1 ARG 381 H 0.07 0.19 0.14 -0.55 8.46 8.29 1d8iA1 ARG 381 HA -0.31 0.41 1.15 -0.75 4.34 4.84 1d8iA1 ARG 381 HB2 -0.52 -0.01 0.06 -0.04 1.90 1.39 1d8iA1 ARG 381 HB3 -0.27 -0.00 0.01 -0.04 1.80 1.49 1d8iA1 ARG 381 HG2 -0.01 0.02 0.07 -0.04 1.67 1.71 1d8iA1 ARG 381 HG3 -0.08 -0.09 -0.19 -0.04 1.67 1.27 1d8iA1 ARG 381 HD2 -0.10 0.01 -0.07 -0.04 3.22 3.01 1d8iA1 ARG 381 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1d8iA1 VAL 382 H -0.17 0.45 0.28 -0.55 8.24 8.26 1d8iA1 VAL 382 HA 0.08 0.21 0.80 -0.75 4.13 4.46 1d8iA1 VAL 382 HB 0.02 0.02 -0.01 -0.04 2.12 2.11 1d8iA1 VAL 382 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 1d8iA1 VAL 382 HG23 -0.07 0.04 0.15 -0.04 0.95 1.03 1d8iA1 GLY 383 H -0.12 0.01 0.16 -0.55 8.43 7.93 1d8iA1 GLY 383 HA2 -0.03 0.15 0.30 -0.51 4.01 3.92 1d8iA1 GLY 383 HA3 -0.06 0.04 0.86 -0.51 4.01 4.34 1d8iA1 PRO 389 HA -0.12 -0.26 0.64 -0.51 4.44 4.19 1d8iA1 PRO 389 HB2 -0.27 -0.00 -0.26 -0.04 2.28 1.71 1d8iA1 PRO 389 HB3 -0.10 0.03 -3.91 -0.04 2.02 -2.00 1d8iA1 PRO 389 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1d8iA1 PRO 389 HG3 -0.01 0.02 -0.05 -0.04 2.03 1.95 1d8iA1 PRO 389 HD2 0.01 0.01 0.09 -0.04 3.68 3.74 1d8iA1 PRO 389 HD3 -0.01 0.01 0.19 -0.04 3.65 3.79 1d8iA1 ARG 390 H -0.15 -0.02 0.23 -0.55 8.46 7.97 1d8iA1 ARG 390 HA -0.04 0.21 0.75 -0.75 4.34 4.50 1d8iA1 ARG 390 HB2 -0.08 -0.08 0.14 -0.04 1.90 1.84 1d8iA1 ARG 390 HB3 -0.05 0.08 0.08 -0.04 1.80 1.87 1d8iA1 ARG 390 HG2 -0.02 0.08 -0.04 -0.04 1.67 1.65 1d8iA1 ARG 390 HG3 -0.04 -0.03 -0.00 -0.04 1.67 1.55 1d8iA1 ARG 390 HD2 -0.04 0.05 0.00 -0.04 3.22 3.18 1d8iA1 ARG 390 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1d8iA1 PHE 391 H 0.17 0.23 0.16 -0.55 8.34 8.35 1d8iA1 PHE 391 HA -0.01 0.32 0.96 -0.75 4.62 5.14 1d8iA1 PHE 391 HB2 -0.04 -0.00 0.20 -0.04 3.15 3.26 1d8iA1 PHE 391 HB3 -0.03 0.01 -0.04 -0.04 3.06 2.96 1d8iA1 PHE 391 HD2 -0.02 -0.02 -0.08 -0.04 7.28 7.13 1d8iA1 PHE 391 HE2 -0.00 0.04 -0.07 -0.04 7.38 7.30 1d8iA1 PHE 391 HZ 0.00 -0.00 -0.08 -0.04 7.32 7.20 1d8iA1 LEU 392 H 0.04 0.88 0.29 -0.55 8.37 9.03 1d8iA1 LEU 392 HA -0.02 0.27 0.93 -0.75 4.35 4.77 1d8iA1 LEU 392 HB2 0.02 -0.02 0.05 -0.04 1.64 1.66 1d8iA1 LEU 392 HB3 -0.13 0.03 -0.03 -0.04 1.64 1.46 1d8iA1 LEU 392 HG -0.07 0.00 -0.19 -0.04 1.64 1.34 1d8iA1 LEU 392 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 1d8iA1 LEU 392 HD23 -0.13 0.00 -0.29 -0.04 0.89 0.43 1d8iA1 ARG 393 H 0.05 0.83 0.41 -0.55 8.46 9.20 1d8iA1 ARG 393 HA 0.06 0.31 1.09 -0.75 4.34 5.04 1d8iA1 ARG 393 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.85 1d8iA1 ARG 393 HB3 0.05 -0.06 0.07 -0.04 1.80 1.82 1d8iA1 ARG 393 HG2 0.06 0.02 -0.42 -0.04 1.67 1.28 1d8iA1 ARG 393 HG3 0.02 0.02 -0.19 -0.04 1.67 1.48 1d8iA1 ARG 393 HD2 0.02 -0.02 -0.14 -0.04 3.22 3.03 1d8iA1 ARG 393 HD3 0.02 -0.00 -0.12 -0.04 3.22 3.08 1d8iA1 MET 394 H 0.10 0.74 0.37 -0.55 8.47 9.13 1d8iA1 MET 394 HA 0.19 0.29 1.05 -0.75 4.52 5.30 1d8iA1 MET 394 HB2 -0.11 -0.02 -0.05 -0.04 2.15 1.93 1d8iA1 MET 394 HB3 0.24 0.05 0.08 -0.04 2.03 2.36 1d8iA1 MET 394 HG2 0.04 -0.02 -0.17 -0.04 2.63 2.44 1d8iA1 MET 394 HG3 -0.12 -0.00 -0.08 -0.04 2.56 2.32 1d8iA1 MET 394 HE3 -0.77 0.00 -0.11 -0.04 2.10 1.18 1d8iA1 SER 395 H 0.08 0.71 0.33 -0.55 8.46 9.03 1d8iA1 SER 395 HA 0.04 0.27 1.03 -0.75 4.49 5.07 1d8iA1 SER 395 HB2 0.05 0.03 0.02 -0.04 3.95 4.01 1d8iA1 SER 395 HB3 0.06 0.14 0.22 -0.04 3.93 4.31 1d8iA1 THR 396 H 0.03 0.65 0.35 -0.55 8.28 8.76 1d8iA1 THR 396 HA 0.02 0.20 1.06 -0.75 4.39 4.91 1d8iA1 THR 396 HB 0.02 -0.05 0.07 -0.04 4.32 4.32 1d8iA1 THR 396 HG23 0.01 0.05 -0.41 -0.04 1.22 0.84 1d8iA1 ASP 397 H 0.02 0.54 0.21 -0.55 8.40 8.62 1d8iA1 ASP 397 HA 0.02 0.20 0.68 -0.75 4.63 4.77 1d8iA1 ASP 397 HB2 0.02 0.03 0.19 -0.04 2.71 2.90 1d8iA1 ASP 397 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 1d8iA1 ILE 398 H 0.01 0.44 0.23 -0.55 8.25 8.39 1d8iA1 ILE 398 HA 0.01 0.13 0.32 -0.75 4.18 3.89 1d8iA1 ILE 398 HB 0.02 0.00 -0.01 -0.04 1.89 1.86 1d8iA1 ILE 398 HG12 0.01 0.01 -0.30 -0.04 1.49 1.17 1d8iA1 ILE 398 HG13 0.01 0.03 -0.00 -0.04 1.21 1.21 1d8iA1 ILE 398 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 1d8iA1 ILE 398 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1d8iA1 LYS 399 H 0.01 0.00 -0.21 -0.55 8.42 7.67 1d8iA1 LYS 399 HA 0.01 0.14 0.52 -0.75 4.32 4.24 1d8iA1 LYS 399 HB2 0.01 -0.16 0.16 -0.04 1.87 1.84 1d8iA1 LYS 399 HB3 0.01 0.06 0.07 -0.04 1.79 1.89 1d8iA1 LYS 399 HG2 0.01 0.06 0.02 -0.04 1.46 1.50 1d8iA1 LYS 399 HG3 0.01 -0.09 0.07 -0.04 1.46 1.40 1d8iA1 LYS 399 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1d8iA1 LYS 399 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 1d8iA1 LYS 399 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1d8iA1 LYS 399 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1d8iA1 THR 400 H 0.01 0.03 -0.14 -0.55 8.28 7.63 1d8iA1 THR 400 HA 0.00 0.18 0.43 -0.75 4.39 4.26 1d8iA1 THR 400 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 1d8iA1 THR 400 HG23 0.00 0.02 0.05 -0.04 1.22 1.26 1d8iA1 GLY 401 H 0.01 0.30 -0.53 -0.55 8.43 7.65 1d8iA1 GLY 401 HA2 0.01 0.27 0.22 -0.51 4.01 4.00 1d8iA1 GLY 401 HA3 0.00 -0.02 0.22 -0.51 4.01 3.70 1d8iA1 ARG 402 H 0.01 0.29 0.49 -0.55 8.46 8.69 1d8iA1 ARG 402 HA 0.00 0.03 0.54 -0.75 4.34 4.15 1d8iA1 ARG 402 HB2 0.01 0.00 0.14 -0.04 1.90 2.01 1d8iA1 ARG 402 HB3 0.01 0.04 0.17 -0.04 1.80 1.98 1d8iA1 ARG 402 HG2 0.01 -0.04 0.10 -0.04 1.67 1.69 1d8iA1 ARG 402 HG3 0.01 -0.12 -0.12 -0.04 1.67 1.40 1d8iA1 ARG 402 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.09 1d8iA1 ARG 402 HD3 0.01 0.14 -0.06 -0.04 3.22 3.28 1d8iA1 VAL 403 H -0.01 0.12 0.19 -0.55 8.24 7.99 1d8iA1 VAL 403 HA 0.01 0.17 0.79 -0.75 4.13 4.34 1d8iA1 VAL 403 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 1d8iA1 VAL 403 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 1d8iA1 VAL 403 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.91 1d8iA1 GLY 404 H 0.03 0.39 0.24 -0.55 8.43 8.53 1d8iA1 GLY 404 HA2 0.03 0.06 0.52 -0.51 4.01 4.12 1d8iA1 GLY 404 HA3 0.03 -0.08 0.37 -0.51 4.01 3.82 1d8iA1 GLN 405 H 0.06 0.07 0.16 -0.55 8.47 8.21 1d8iA1 GLN 405 HA 0.08 0.20 0.55 -0.75 4.36 4.43 1d8iA1 GLN 405 HB2 0.06 -0.08 0.06 -0.04 2.15 2.15 1d8iA1 GLN 405 HB3 0.08 0.04 -0.35 -0.04 2.02 1.75 1d8iA1 GLN 405 HG2 0.05 0.06 -0.09 -0.04 2.40 2.38 1d8iA1 GLN 405 HG3 0.05 -0.03 -0.10 -0.04 2.39 2.27 1d8iA1 GLN 405 HE21 0.04 0.00 -0.11 -0.04 6.97 6.87 1d8iA1 GLN 405 HE22 0.04 0.06 -0.11 -0.04 7.69 7.64 1d8iA1 PHE 406 H 0.17 0.24 0.11 -0.55 8.34 8.29 1d8iA1 PHE 406 HA 0.02 0.29 1.17 -0.75 4.62 5.35 1d8iA1 PHE 406 HB2 0.03 -0.01 -0.04 -0.04 3.15 3.09 1d8iA1 PHE 406 HB3 0.01 0.01 0.24 -0.04 3.06 3.27 1d8iA1 PHE 406 HD2 0.03 0.15 -0.04 -0.04 7.28 7.38 1d8iA1 PHE 406 HE2 0.03 0.03 -0.31 -0.04 7.38 7.09 1d8iA1 PHE 406 HZ -0.02 -0.01 -0.17 -0.04 7.32 7.09 1d8iA1 ILE 407 H 0.11 0.71 0.32 -0.55 8.25 8.85 1d8iA1 ILE 407 HA -0.21 0.18 1.12 -0.75 4.18 4.52 1d8iA1 ILE 407 HB -0.11 0.12 -0.26 -0.04 1.89 1.61 1d8iA1 ILE 407 HG12 0.03 -0.01 -0.18 -0.04 1.49 1.29 1d8iA1 ILE 407 HG13 -0.01 -0.08 -0.25 -0.04 1.21 0.82 1d8iA1 ILE 407 HG23 -0.02 -0.03 -0.42 -0.04 0.93 0.42 1d8iA1 ILE 407 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.60 1d8iA1 GLU 408 H -0.18 0.87 0.23 -0.55 8.60 8.98 1d8iA1 GLU 408 HA -0.07 0.23 1.08 -0.75 4.29 4.77 1d8iA1 GLU 408 HB2 -0.11 -0.03 0.06 -0.04 2.09 1.97 1d8iA1 GLU 408 HB3 -0.14 0.06 0.14 -0.04 1.99 2.00 1d8iA1 GLU 408 HG2 -0.08 -0.05 -0.13 -0.04 2.34 2.03 1d8iA1 GLU 408 HG3 -0.05 0.12 -0.14 -0.04 2.34 2.24 1d8iA1 LYS 409 H -0.05 0.21 0.12 -0.55 8.42 8.14 1d8iA1 LYS 409 HA -0.08 0.33 0.93 -0.75 4.32 4.74 1d8iA1 LYS 409 HB2 -0.05 -0.04 0.04 -0.04 1.87 1.78 1d8iA1 LYS 409 HB3 -0.14 -0.03 0.05 -0.04 1.79 1.63 1d8iA1 LYS 409 HG2 -0.10 -0.03 -0.16 -0.04 1.46 1.12 1d8iA1 LYS 409 HG3 -0.04 0.15 -0.02 -0.04 1.46 1.50 1d8iA1 LYS 409 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.53 1d8iA1 LYS 409 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.53 1d8iA1 LYS 409 HE2 0.11 -0.02 -0.13 -0.04 2.99 2.92 1d8iA1 LYS 409 HE3 0.06 0.03 -0.15 -0.04 2.99 2.88 1d8iA1 ARG 410 H -0.11 0.56 0.29 -0.55 8.46 8.65 1d8iA1 ARG 410 HA -0.18 0.10 0.78 -0.75 4.34 4.28 1d8iA1 ARG 410 HB2 -0.05 -0.04 0.11 -0.04 1.90 1.87 1d8iA1 ARG 410 HB3 -0.05 0.06 0.10 -0.04 1.80 1.87 1d8iA1 ARG 410 HG2 -0.07 0.02 -0.55 -0.04 1.67 1.02 1d8iA1 ARG 410 HG3 -0.06 0.01 -0.09 -0.04 1.67 1.49 1d8iA1 ARG 410 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1d8iA1 ARG 410 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1d8iA1 HIS 411 H -0.31 0.18 0.07 -0.55 8.41 7.81 1d8iA1 HIS 411 HA 0.03 0.06 0.74 -0.75 4.63 4.70 1d8iA1 HIS 411 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 1d8iA1 HIS 411 HB3 0.04 0.00 -0.06 -0.04 3.20 3.14 1d8iA1 HIS 411 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 1d8iA1 HIS 411 HE1 0.01 -0.00 -0.12 -0.04 7.75 7.59 1d8iA1 VAL 412 H 0.11 0.48 0.34 -0.55 8.24 8.62 1d8iA1 VAL 412 HA 0.03 0.12 0.80 -0.75 4.13 4.34 1d8iA1 VAL 412 HB -0.01 0.15 0.19 -0.04 2.12 2.41 1d8iA1 VAL 412 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1d8iA1 VAL 412 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 1d8iA1 ALA 413 H 0.14 0.40 0.37 -0.55 8.40 8.76 1d8iA1 ALA 413 HA 0.19 0.15 0.81 -0.75 4.34 4.74 1d8iA1 ALA 413 HB3 0.19 0.02 -0.31 -0.04 1.41 1.27 1d8iA1 GLN 414 H 0.33 0.30 0.17 -0.55 8.47 8.72 1d8iA1 GLN 414 HA 0.26 0.29 1.09 -0.75 4.36 5.24 1d8iA1 GLN 414 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 1d8iA1 GLN 414 HB3 0.07 -0.04 -0.27 -0.04 2.02 1.74 1d8iA1 GLN 414 HG2 0.07 -0.05 0.06 -0.04 2.40 2.45 1d8iA1 GLN 414 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.30 1d8iA1 GLN 414 HE21 0.03 0.01 -0.01 -0.04 6.97 6.97 1d8iA1 GLN 414 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1d8iA1 LEU 415 H -0.42 0.78 0.40 -0.55 8.37 8.59 1d8iA1 LEU 415 HA -0.35 0.20 0.50 -0.75 4.35 3.95 1d8iA1 LEU 415 HB2 -0.96 -0.01 0.14 -0.04 1.64 0.76 1d8iA1 LEU 415 HB3 -0.48 0.01 -0.16 -0.04 1.64 0.97 1d8iA1 LEU 415 HG -2.48 0.03 -0.05 -0.04 1.64 -0.90 1d8iA1 LEU 415 HD13 -0.72 -0.01 -0.05 -0.04 0.93 0.11 1d8iA1 LEU 415 HD23 -0.48 0.02 0.06 -0.04 0.89 0.44 1d8iA1 LEU 416 H -0.10 0.24 0.06 -0.55 8.37 8.03 1d8iA1 LEU 416 HA -0.06 0.21 0.87 -0.75 4.35 4.62 1d8iA1 LEU 416 HB2 0.11 0.11 0.22 -0.04 1.64 2.05 1d8iA1 LEU 416 HB3 0.07 -0.01 0.05 -0.04 1.64 1.71 1d8iA1 LEU 416 HG 0.01 -0.02 -0.18 -0.04 1.64 1.40 1d8iA1 LEU 416 HD13 0.11 0.04 -0.19 -0.04 0.93 0.85 1d8iA1 LEU 416 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.68 1d8iA1 LEU 417 H -0.07 0.80 0.32 -0.55 8.37 8.87 1d8iA1 LEU 417 HA 0.01 0.25 0.67 -0.75 4.35 4.53 1d8iA1 LEU 417 HB2 -0.10 0.03 0.20 -0.04 1.64 1.73 1d8iA1 LEU 417 HB3 -0.06 -0.02 -0.08 -0.04 1.64 1.44 1d8iA1 LEU 417 HG -0.05 -0.03 -0.14 -0.04 1.64 1.38 1d8iA1 LEU 417 HD13 -0.11 0.02 -0.16 -0.04 0.93 0.63 1d8iA1 LEU 417 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.64 1d8iA1 TYR 418 H 0.17 0.42 0.03 -0.55 8.29 8.36 1d8iA1 TYR 418 HA -0.13 -0.01 0.49 -0.75 4.56 4.15 1d8iA1 TYR 418 HB2 -0.23 -0.05 0.00 -0.04 3.06 2.75 1d8iA1 TYR 418 HB3 0.00 0.03 0.04 -0.04 2.98 3.02 1d8iA1 TYR 418 HD2 -0.13 -0.06 -0.09 -0.04 7.15 6.83 1d8iA1 TYR 418 HE2 -0.10 0.13 -0.08 -0.04 6.85 6.75 1d8iA1 SER 419 H -0.38 0.17 0.05 -0.55 8.46 7.75 1d8iA1 SER 419 HA -0.25 0.05 0.60 -0.75 4.49 4.15 1d8iA1 SER 419 HB2 -0.11 0.17 0.06 -0.04 3.95 4.02 1d8iA1 SER 419 HB3 -0.10 -0.04 -0.02 -0.04 3.93 3.73 1d8iA1 PRO 420 HA -0.32 0.14 0.15 -0.51 4.44 3.90 1d8iA1 PRO 420 HB2 -0.07 0.09 0.06 -0.04 2.28 2.32 1d8iA1 PRO 420 HB3 -0.28 0.05 -0.02 -0.04 2.02 1.73 1d8iA1 PRO 420 HG2 -0.14 0.09 -0.31 -0.04 2.03 1.64 1d8iA1 PRO 420 HG3 -0.08 -0.02 -0.42 -0.04 2.03 1.47 1d8iA1 PRO 420 HD2 -0.29 -0.00 -0.27 -0.04 3.68 3.08 1d8iA1 PRO 420 HD3 -0.93 0.12 -0.40 -0.04 3.65 2.41 1d8iA1 LYS 421 H -0.13 0.00 -0.37 -0.55 8.42 7.36 1d8iA1 LYS 421 HA -0.04 0.11 0.24 -0.75 4.32 3.87 1d8iA1 LYS 421 HB2 -0.05 -0.06 -0.10 -0.04 1.87 1.61 1d8iA1 LYS 421 HB3 -0.03 -0.00 0.10 -0.04 1.79 1.82 1d8iA1 LYS 421 HG2 -0.03 0.03 0.04 -0.04 1.46 1.45 1d8iA1 LYS 421 HG3 -0.06 0.04 0.01 -0.04 1.46 1.42 1d8iA1 LYS 421 HD2 -0.04 -0.15 0.09 -0.04 1.69 1.55 1d8iA1 LYS 421 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 1d8iA1 LYS 421 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 1d8iA1 LYS 421 HE3 -0.02 0.03 0.06 -0.04 2.99 3.02 1d8iA1 ASP 422 H -0.12 0.49 -0.38 -0.55 8.40 7.85 1d8iA1 ASP 422 HA -0.02 0.12 0.94 -0.75 4.63 4.91 1d8iA1 ASP 422 HB2 -0.05 0.09 0.00 -0.04 2.71 2.71 1d8iA1 ASP 422 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 1d8iA1 SER 423 H -0.06 0.11 0.17 -0.55 8.46 8.12 1d8iA1 SER 423 HA -0.24 0.16 0.54 -0.75 4.49 4.21 1d8iA1 SER 423 HB2 -0.40 -0.03 0.12 -0.04 3.95 3.61 1d8iA1 SER 423 HB3 -0.24 0.07 0.06 -0.04 3.93 3.77 1d8iA1 TYR 424 H 0.06 0.09 -0.02 -0.55 8.29 7.87 1d8iA1 TYR 424 HA 0.01 0.14 1.05 -0.75 4.56 5.00 1d8iA1 TYR 424 HB2 0.13 -0.09 0.06 -0.04 3.06 3.12 1d8iA1 TYR 424 HB3 0.17 0.08 0.05 -0.04 2.98 3.24 1d8iA1 TYR 424 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1d8iA1 TYR 424 HE2 -0.01 0.00 0.02 -0.04 6.85 6.82 1d8iA1 ASP 425 H 0.10 0.32 0.38 -0.55 8.40 8.66 1d8iA1 ASP 425 HA -0.03 0.11 0.69 -0.75 4.63 4.66 1d8iA1 ASP 425 HB2 0.01 0.00 -0.01 -0.04 2.71 2.67 1d8iA1 ASP 425 HB3 -0.01 0.10 0.12 -0.04 2.70 2.87 1d8iA1 VAL 426 H -0.10 0.43 0.26 -0.55 8.24 8.29 1d8iA1 VAL 426 HA -0.27 0.36 1.33 -0.75 4.13 4.79 1d8iA1 VAL 426 HB -0.49 0.08 0.04 -0.04 2.12 1.72 1d8iA1 VAL 426 HG13 -0.94 -0.00 -0.19 -0.04 0.97 -0.21 1d8iA1 VAL 426 HG23 -0.22 -0.03 -0.14 -0.04 0.95 0.52 1d8iA1 LYS 427 H -0.16 0.79 0.29 -0.55 8.42 8.78 1d8iA1 LYS 427 HA -0.09 0.25 0.84 -0.75 4.32 4.56 1d8iA1 LYS 427 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.74 1d8iA1 LYS 427 HB3 -0.05 0.03 0.08 -0.04 1.79 1.81 1d8iA1 LYS 427 HG2 -0.01 -0.06 -0.32 -0.04 1.46 1.02 1d8iA1 LYS 427 HG3 -0.03 0.07 -0.15 -0.04 1.46 1.31 1d8iA1 LYS 427 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.51 1d8iA1 LYS 427 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.51 1d8iA1 LYS 427 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1d8iA1 LYS 427 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.79 1d8iA1 ILE 428 H -0.13 0.80 0.28 -0.55 8.25 8.65 1d8iA1 ILE 428 HA 0.06 0.31 1.21 -0.75 4.18 5.00 1d8iA1 ILE 428 HB -0.25 -0.07 0.17 -0.04 1.89 1.70 1d8iA1 ILE 428 HG12 0.05 0.03 -0.02 -0.04 1.49 1.51 1d8iA1 ILE 428 HG13 -0.10 -0.06 -0.22 -0.04 1.21 0.79 1d8iA1 ILE 428 HG23 0.34 0.01 -0.15 -0.04 0.93 1.09 1d8iA1 ILE 428 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1d8iA1 SER 429 H 0.15 0.71 0.30 -0.55 8.46 9.08 1d8iA1 SER 429 HA 0.27 0.24 1.23 -0.75 4.49 5.47 1d8iA1 SER 429 HB2 0.11 -0.04 -0.04 -0.04 3.95 3.95 1d8iA1 SER 429 HB3 0.10 0.01 -0.02 -0.04 3.93 3.97 1d8iA1 LEU 430 H 0.27 0.71 0.32 -0.55 8.37 9.13 1d8iA1 LEU 430 HA 0.07 0.33 1.10 -0.75 4.35 5.10 1d8iA1 LEU 430 HB2 -0.09 -0.01 0.06 -0.04 1.64 1.55 1d8iA1 LEU 430 HB3 -0.08 -0.08 0.19 -0.04 1.64 1.62 1d8iA1 LEU 430 HG -0.07 0.01 0.02 -0.04 1.64 1.56 1d8iA1 LEU 430 HD13 -0.40 -0.01 -0.05 -0.04 0.93 0.43 1d8iA1 LEU 430 HD23 -0.13 0.02 -0.12 -0.04 0.89 0.62 1d8iA1 ASN 431 H 0.07 0.62 0.27 -0.55 8.53 8.95 1d8iA1 ASN 431 HA 0.09 0.04 1.14 -0.75 4.76 5.28 1d8iA1 ASN 431 HB2 0.08 -0.03 -0.05 -0.04 2.88 2.84 1d8iA1 ASN 431 HB3 0.06 0.11 0.00 -0.04 2.79 2.92 1d8iA1 ASN 431 HD21 0.16 -0.02 -0.13 -0.04 7.03 7.00 1d8iA1 ASN 431 HD22 0.13 0.01 -0.12 -0.04 7.74 7.72 1d8iA1 LEU 432 H -0.01 0.89 0.37 -0.55 8.37 9.08 1d8iA1 LEU 432 HA 0.04 0.30 0.83 -0.75 4.35 4.76 1d8iA1 LEU 432 HB2 -0.02 -0.08 0.13 -0.04 1.64 1.63 1d8iA1 LEU 432 HB3 0.01 0.03 -0.08 -0.04 1.64 1.57 1d8iA1 LEU 432 HG -0.02 -0.05 -0.29 -0.04 1.64 1.25 1d8iA1 LEU 432 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1d8iA1 LEU 432 HD23 0.02 0.05 -0.24 -0.04 0.89 0.69 1d8iA1 GLU 433 H 0.07 0.81 0.07 -0.55 8.60 9.02 1d8iA1 GLU 433 HA -0.05 0.12 0.82 -0.75 4.29 4.43 1d8iA1 GLU 433 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 1d8iA1 GLU 433 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 1d8iA1 GLU 433 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 1d8iA1 GLU 433 HG3 0.03 -0.02 -0.29 -0.04 2.34 2.02 1d8iA1 LEU 434 H -0.14 0.53 0.03 -0.55 8.37 8.23 1d8iA1 LEU 434 HA -0.77 0.14 0.81 -0.75 4.35 3.77 1d8iA1 LEU 434 HB2 -0.18 -0.02 0.23 -0.04 1.64 1.64 1d8iA1 LEU 434 HB3 -0.26 0.04 0.02 -0.04 1.64 1.40 1d8iA1 LEU 434 HG -0.11 -0.01 -0.15 -0.04 1.64 1.33 1d8iA1 LEU 434 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1d8iA1 LEU 434 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.71 1d8iA1 PRO 435 HA -0.17 0.10 0.48 -0.51 4.44 4.34 1d8iA1 PRO 435 HB2 -0.09 0.12 0.16 -0.04 2.28 2.43 1d8iA1 PRO 435 HB3 -0.10 -0.02 0.12 -0.04 2.02 1.98 1d8iA1 PRO 435 HG2 -0.30 0.01 0.11 -0.04 2.03 1.81 1d8iA1 PRO 435 HG3 -0.20 0.02 0.09 -0.04 2.03 1.90 1d8iA1 PRO 435 HD2 -1.48 0.05 0.25 -0.04 3.68 2.46 1d8iA1 PRO 435 HD3 -0.80 0.25 0.17 -0.04 3.65 3.23 1d8iA1 VAL 436 H -0.25 0.43 0.33 -0.55 8.24 8.19 1d8iA1 VAL 436 HA -0.23 0.07 0.75 -0.75 4.13 3.97 1d8iA1 VAL 436 HB -0.75 0.05 0.05 -0.04 2.12 1.42 1d8iA1 VAL 436 HG13 -0.22 -0.02 -0.13 -0.04 0.97 0.57 1d8iA1 VAL 436 HG23 -0.63 -0.03 -0.09 -0.04 0.95 0.16 1d8iA1 PRO 437 HA -0.04 0.17 0.41 -0.51 4.44 4.48 1d8iA1 PRO 437 HB2 -0.02 -0.05 0.11 -0.04 2.28 2.28 1d8iA1 PRO 437 HB3 -0.04 0.09 0.07 -0.04 2.02 2.09 1d8iA1 PRO 437 HG2 -0.04 -0.16 0.16 -0.04 2.03 1.95 1d8iA1 PRO 437 HG3 -0.05 0.08 0.09 -0.04 2.03 2.11 1d8iA1 PRO 437 HD2 -0.14 0.05 0.21 -0.04 3.68 3.76 1d8iA1 PRO 437 HD3 -0.12 0.27 0.18 -0.04 3.65 3.93 1d8iA1 ASP 438 H -0.01 0.04 0.11 -0.55 8.40 8.00 1d8iA1 ASP 438 HA 0.02 0.26 0.83 -0.75 4.63 4.98 1d8iA1 ASN 439 H 0.03 -0.04 -0.03 -0.55 8.53 7.94 1d8iA1 ASN 439 HA 0.05 0.03 0.52 -0.75 4.76 4.61 1d8iA1 ASN 439 HB2 0.06 -0.05 0.08 -0.04 2.88 2.93 1d8iA1 ASN 439 HB3 0.14 -0.00 0.02 -0.04 2.79 2.91 1d8iA1 ASN 439 HD21 0.48 0.03 -0.08 -0.04 7.03 7.42 1d8iA1 ASN 439 HD22 0.14 -0.05 -0.05 -0.04 7.74 7.75 1d8iA1 ASP 440 H 0.03 0.09 0.16 -0.55 8.40 8.13 1d8iA1 ASP 440 HA 0.10 0.20 0.40 -0.75 4.63 4.57 1d8iA1 PRO 441 HA -0.49 0.08 0.44 -0.51 4.44 3.96 1d8iA1 PRO 441 HB2 -0.21 0.05 0.14 -0.04 2.28 2.22 1d8iA1 PRO 441 HB3 -0.83 0.01 0.05 -0.04 2.02 1.21 1d8iA1 PRO 441 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 1d8iA1 PRO 441 HG3 0.29 0.09 0.07 -0.04 2.03 2.44 1d8iA1 PRO 441 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1d8iA1 PRO 441 HD3 0.15 0.25 0.21 -0.04 3.65 4.22 1d8iA1 PRO 442 HA -0.08 0.07 0.26 -0.51 4.44 4.18 1d8iA1 PRO 442 HB2 -0.04 0.01 0.00 -0.04 2.28 2.21 1d8iA1 PRO 442 HB3 -0.04 0.07 0.07 -0.04 2.02 2.08 1d8iA1 PRO 442 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 1d8iA1 PRO 442 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 1d8iA1 PRO 442 HD2 -0.04 0.11 0.15 -0.04 3.68 3.85 1d8iA1 PRO 442 HD3 -0.09 0.15 0.20 -0.04 3.65 3.86 1d8iA1 GLU 443 H -0.07 0.05 -0.42 -0.55 8.60 7.61 1d8iA1 GLU 443 HA -0.07 0.11 0.48 -0.75 4.29 4.06 1d8iA1 GLU 443 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.97 1d8iA1 GLU 443 HB3 -0.07 0.04 -0.05 -0.04 1.99 1.87 1d8iA1 GLU 443 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.28 1d8iA1 GLU 443 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 1d8iA1 LYS 444 H -0.17 0.30 -0.09 -0.55 8.42 7.91 1d8iA1 LYS 444 HA -0.28 0.07 0.48 -0.75 4.32 3.83 1d8iA1 LYS 444 HB2 -0.28 -0.07 0.11 -0.04 1.87 1.59 1d8iA1 LYS 444 HB3 -0.81 0.11 0.02 -0.04 1.79 1.08 1d8iA1 LYS 444 HG2 -1.34 0.01 -0.14 -0.04 1.46 -0.06 1d8iA1 LYS 444 HG3 -0.45 -0.01 0.08 -0.04 1.46 1.03 1d8iA1 LYS 444 HD2 -0.19 -0.04 0.01 -0.04 1.69 1.44 1d8iA1 LYS 444 HD3 -0.21 -0.03 -0.02 -0.04 1.68 1.39 1d8iA1 LYS 444 HE2 -0.21 0.04 -0.01 -0.04 2.99 2.76 1d8iA1 LYS 444 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.81 1d8iA1 TYR 445 H -0.20 0.41 -0.05 -0.55 8.29 7.90 1d8iA1 TYR 445 HA -0.25 0.21 1.12 -0.75 4.56 4.88 1d8iA1 TYR 445 HB2 -0.73 0.02 -0.02 -0.04 3.06 2.29 1d8iA1 TYR 445 HB3 -1.29 0.03 0.07 -0.04 2.98 1.74 1d8iA1 TYR 445 HD2 -0.33 0.06 -0.05 -0.04 7.15 6.79 1d8iA1 TYR 445 HE2 0.16 0.03 -0.13 -0.04 6.85 6.86 1d8iA1 LYS 446 H -0.10 0.25 -0.18 -0.55 8.42 7.84 1d8iA1 LYS 446 HA -0.00 0.05 0.30 -0.75 4.32 3.92 1d8iA1 LYS 446 HB2 -0.05 0.19 0.13 -0.04 1.87 2.09 1d8iA1 LYS 446 HB3 -0.03 -0.01 -0.12 -0.04 1.79 1.59 1d8iA1 LYS 446 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1d8iA1 LYS 446 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.39 1d8iA1 LYS 446 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 1d8iA1 LYS 446 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1d8iA1 LYS 446 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1d8iA1 LYS 446 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.91 1d8iA1 SER 447 H -0.07 0.06 -0.32 -0.55 8.46 7.59 1d8iA1 SER 447 HA -0.01 0.04 0.52 -0.75 4.49 4.28 1d8iA1 SER 447 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.81 1d8iA1 SER 447 HB3 -0.06 0.00 0.05 -0.04 3.93 3.88 1d8iA1 GLN 448 H -0.02 0.05 -0.15 -0.55 8.47 7.81 1d8iA1 GLN 448 HA 0.05 0.22 0.81 -0.75 4.36 4.68 1d8iA1 GLN 448 HB2 0.07 0.01 0.10 -0.04 2.15 2.29 1d8iA1 GLN 448 HB3 0.11 -0.00 0.16 -0.04 2.02 2.25 1d8iA1 GLN 448 HG2 0.00 -0.04 -0.10 -0.04 2.40 2.22 1d8iA1 GLN 448 HG3 0.03 -0.00 0.02 -0.04 2.39 2.40 1d8iA1 GLN 448 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1d8iA1 GLN 448 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1d8iA1 SER 449 H 0.10 0.06 0.14 -0.55 8.46 8.22 1d8iA1 SER 449 HA 0.15 0.25 0.94 -0.75 4.49 5.08 1d8iA1 SER 449 HB2 0.05 0.02 0.10 -0.04 3.95 4.07 1d8iA1 SER 449 HB3 0.06 -0.06 0.11 -0.04 3.93 4.00 1d8iA1 PRO 450 HA -0.26 0.06 0.51 -0.51 4.44 4.24 1d8iA1 PRO 450 HB2 -0.25 0.04 0.06 -0.04 2.28 2.09 1d8iA1 PRO 450 HB3 -0.81 -0.03 0.02 -0.04 2.02 1.16 1d8iA1 PRO 450 HG2 -0.06 -0.02 -0.04 -0.04 2.03 1.87 1d8iA1 PRO 450 HG3 -0.08 0.01 0.03 -0.04 2.03 1.95 1d8iA1 PRO 450 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 1d8iA1 PRO 450 HD3 0.22 0.29 0.17 -0.04 3.65 4.30 1d8iA1 ILE 451 H -0.08 0.52 0.36 -0.55 8.25 8.51 1d8iA1 ILE 451 HA 0.02 0.15 0.73 -0.75 4.18 4.33 1d8iA1 ILE 451 HB 0.07 -0.02 0.11 -0.04 1.89 2.00 1d8iA1 ILE 451 HG12 0.06 0.08 -0.09 -0.04 1.49 1.49 1d8iA1 ILE 451 HG13 0.04 0.02 -0.57 -0.04 1.21 0.66 1d8iA1 ILE 451 HG23 0.08 -0.01 0.03 -0.04 0.93 0.98 1d8iA1 ILE 451 HD13 0.27 -0.02 -0.12 -0.04 0.88 0.97 1d8iA1 SER 452 H -0.08 0.27 0.09 -0.55 8.46 8.19 1d8iA1 SER 452 HA 0.00 0.17 0.26 -0.75 4.49 4.17 1d8iA1 SER 452 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1d8iA1 SER 452 HB3 -0.01 0.12 0.04 -0.04 3.93 4.05 1d8iA1 GLU 453 H 0.05 0.46 0.20 -0.55 8.60 8.77 1d8iA1 GLU 453 HA -0.00 0.27 1.06 -0.75 4.29 4.86 1d8iA1 GLU 453 HB2 0.24 -0.06 0.02 -0.04 2.09 2.25 1d8iA1 GLU 453 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 1d8iA1 GLU 453 HG2 -0.05 0.02 -0.21 -0.04 2.34 2.06 1d8iA1 GLU 453 HG3 -0.02 0.00 -0.07 -0.04 2.34 2.21 1d8iA1 ARG 454 H 0.03 0.68 0.37 -0.55 8.46 8.99 1d8iA1 ARG 454 HA -0.07 0.28 1.17 -0.75 4.34 4.96 1d8iA1 ARG 454 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.94 1d8iA1 ARG 454 HB3 -0.02 -0.02 -0.20 -0.04 1.80 1.52 1d8iA1 ARG 454 HG2 -0.06 0.03 -0.09 -0.04 1.67 1.51 1d8iA1 ARG 454 HG3 -0.04 0.01 -0.07 -0.04 1.67 1.52 1d8iA1 ARG 454 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 1d8iA1 ARG 454 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1d8iA1 THR 455 H -0.11 0.53 0.33 -0.55 8.28 8.48 1d8iA1 THR 455 HA 0.04 0.23 1.13 -0.75 4.39 5.04 1d8iA1 THR 455 HB 0.02 -0.05 0.17 -0.04 4.32 4.41 1d8iA1 THR 455 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 1d8iA1 LYS 456 H 0.01 0.65 0.39 -0.55 8.42 8.92 1d8iA1 LYS 456 HA -0.02 0.34 1.09 -0.75 4.32 4.97 1d8iA1 LYS 456 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1d8iA1 LYS 456 HB3 0.02 -0.01 -0.26 -0.04 1.79 1.50 1d8iA1 LYS 456 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.22 1d8iA1 LYS 456 HG3 -0.01 0.06 -0.20 -0.04 1.46 1.27 1d8iA1 LYS 456 HD2 -0.01 0.02 -0.35 -0.04 1.69 1.31 1d8iA1 LYS 456 HD3 0.01 -0.01 -0.20 -0.04 1.68 1.44 1d8iA1 LYS 456 HE2 0.01 0.02 -0.16 -0.04 2.99 2.82 1d8iA1 LYS 456 HE3 0.01 -0.00 -0.13 -0.04 2.99 2.83 1d8iA1 ASP 457 H -0.01 0.66 0.32 -0.55 8.40 8.82 1d8iA1 ASP 457 HA 0.02 0.18 0.96 -0.75 4.63 5.04 1d8iA1 ASP 457 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 1d8iA1 ASP 457 HB3 0.01 -0.02 0.31 -0.04 2.70 2.97 1d8iA1 ARG 458 H 0.03 0.80 0.42 -0.55 8.46 9.16 1d8iA1 ARG 458 HA 0.09 0.35 1.18 -0.75 4.34 5.20 1d8iA1 ARG 458 HB2 0.05 -0.04 -0.33 -0.04 1.90 1.53 1d8iA1 ARG 458 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.73 1d8iA1 ARG 458 HG2 0.03 -0.03 -0.45 -0.04 1.67 1.18 1d8iA1 ARG 458 HG3 0.07 0.05 -0.22 -0.04 1.67 1.53 1d8iA1 ARG 458 HD2 0.04 -0.03 -0.21 -0.04 3.22 2.99 1d8iA1 ARG 458 HD3 0.05 -0.01 -0.21 -0.04 3.22 3.01 1d8iA1 VAL 459 H 0.06 0.69 0.42 -0.55 8.24 8.86 1d8iA1 VAL 459 HA -0.08 0.21 1.03 -0.75 4.13 4.54 1d8iA1 VAL 459 HB 0.01 -0.03 0.21 -0.04 2.12 2.27 1d8iA1 VAL 459 HG13 -0.35 0.00 -0.04 -0.04 0.97 0.54 1d8iA1 VAL 459 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1d8iA1 SER 460 H -0.14 0.72 0.34 -0.55 8.46 8.83 1d8iA1 SER 460 HA 0.05 0.31 1.19 -0.75 4.49 5.29 1d8iA1 SER 460 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 1d8iA1 SER 460 HB3 0.05 0.01 -0.08 -0.04 3.93 3.87 1d8iA1 TYR 461 H 0.24 0.76 0.35 -0.55 8.29 9.10 1d8iA1 TYR 461 HA 0.13 0.37 1.07 -0.75 4.56 5.37 1d8iA1 TYR 461 HB2 0.14 -0.08 0.20 -0.04 3.06 3.28 1d8iA1 TYR 461 HB3 0.29 0.05 0.02 -0.04 2.98 3.30 1d8iA1 TYR 461 HD2 -0.02 0.08 -0.12 -0.04 7.15 7.04 1d8iA1 TYR 461 HE2 -0.09 0.01 -0.12 -0.04 6.85 6.60 1d8iA1 ILE 462 H 0.19 0.61 0.33 -0.55 8.25 8.82 1d8iA1 ILE 462 HA 0.12 0.10 0.76 -0.75 4.18 4.41 1d8iA1 ILE 462 HB 0.07 -0.04 0.20 -0.04 1.89 2.07 1d8iA1 ILE 462 HG12 0.04 -0.00 -0.07 -0.04 1.49 1.42 1d8iA1 ILE 462 HG13 0.07 0.01 -0.10 -0.04 1.21 1.15 1d8iA1 ILE 462 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 1d8iA1 ILE 462 HD13 0.05 -0.03 -0.28 -0.04 0.88 0.58 1d8iA1 HIS 463 H 0.12 0.86 0.34 -0.55 8.41 9.18 1d8iA1 HIS 463 HA -0.25 0.44 0.97 -0.75 4.63 5.04 1d8iA1 HIS 463 HB2 -0.31 0.05 -0.06 -0.04 3.26 2.89 1d8iA1 HIS 463 HB3 -0.13 -0.06 0.19 -0.04 3.20 3.15 1d8iA1 HIS 463 HD2 -2.38 0.07 -0.15 -0.04 6.97 4.46 1d8iA1 HIS 463 HE1 -0.12 0.02 -0.11 -0.04 7.75 7.50 1d8iA1 ASN 464 H -0.19 0.40 0.08 -0.55 8.53 8.28 1d8iA1 ASN 464 HA -0.02 0.03 0.36 -0.75 4.76 4.37 1d8iA1 ASN 464 HB2 -0.04 0.02 0.08 -0.04 2.88 2.89 1d8iA1 ASN 464 HB3 -0.11 0.10 0.14 -0.04 2.79 2.88 1d8iA1 ASN 464 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 1d8iA1 ASN 464 HD22 -0.01 -0.04 0.09 -0.04 7.74 7.74 1d8iA1 ASP 465 H -0.39 0.18 -0.14 -0.55 8.40 7.50 1d8iA1 ASP 465 HA -0.06 0.09 0.25 -0.75 4.63 4.16 1d8iA1 ASP 465 HB2 -0.29 0.02 0.07 -0.04 2.71 2.46 1d8iA1 ASP 465 HB3 -0.04 0.02 0.06 -0.04 2.70 2.70 1d8iA1 SER 466 H 0.17 0.20 -0.42 -0.55 8.46 7.87 1d8iA1 SER 466 HA 0.07 0.19 0.84 -0.75 4.49 4.85 1d8iA1 SER 466 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 1d8iA1 SER 466 HB3 0.13 -0.02 -0.08 -0.04 3.93 3.91 1d8iA1 CYS 467 H 0.04 0.43 -0.25 -0.55 8.50 8.17 1d8iA1 CYS 467 HA 0.03 0.03 0.37 -0.75 4.58 4.26 1d8iA1 CYS 467 HB2 0.04 0.13 0.00 -0.04 2.97 3.10 1d8iA1 CYS 467 HB3 0.03 -0.15 0.24 -0.04 2.97 3.04 1d8iA1 THR 468 H 0.09 0.49 0.02 -0.55 8.28 8.33 1d8iA1 THR 468 HA 0.12 0.29 1.17 -0.75 4.39 5.21 1d8iA1 THR 468 HB 0.10 -0.10 -0.13 -0.04 4.32 4.15 1d8iA1 THR 468 HG23 0.18 -0.01 -0.07 -0.04 1.22 1.28 1d8iA1 ARG 469 H 0.14 0.68 0.39 -0.55 8.46 9.11 1d8iA1 ARG 469 HA 0.14 0.26 0.96 -0.75 4.34 4.95 1d8iA1 ARG 469 HB2 0.09 -0.03 -0.15 -0.04 1.90 1.77 1d8iA1 ARG 469 HB3 0.10 0.03 0.04 -0.04 1.80 1.93 1d8iA1 ARG 469 HG2 0.11 -0.01 -0.42 -0.04 1.67 1.30 1d8iA1 ARG 469 HG3 0.10 0.00 -0.23 -0.04 1.67 1.50 1d8iA1 ARG 469 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.09 1d8iA1 ARG 469 HD3 0.07 0.00 -0.13 -0.04 3.22 3.13 1d8iA1 ILE 470 H 0.21 0.72 0.38 -0.55 8.25 9.01 1d8iA1 ILE 470 HA 0.15 0.25 1.14 -0.75 4.18 4.97 1d8iA1 ILE 470 HB 0.23 -0.06 0.21 -0.04 1.89 2.23 1d8iA1 ILE 470 HG12 0.11 0.02 -0.08 -0.04 1.49 1.49 1d8iA1 ILE 470 HG13 0.15 0.00 -0.03 -0.04 1.21 1.30 1d8iA1 ILE 470 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 1d8iA1 ILE 470 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 1d8iA1 ASP 471 H 0.13 0.91 0.38 -0.55 8.40 9.28 1d8iA1 ASP 471 HA 0.12 0.22 1.04 -0.75 4.63 5.25 1d8iA1 ASP 471 HB2 0.11 -0.01 0.07 -0.04 2.71 2.84 1d8iA1 ASP 471 HB3 0.09 0.00 -0.04 -0.04 2.70 2.71 1d8iA1 ILE 472 H 0.12 0.77 0.33 -0.55 8.25 8.91 1d8iA1 ILE 472 HA 0.15 0.27 0.90 -0.75 4.18 4.76 1d8iA1 ILE 472 HB 0.06 0.03 0.28 -0.04 1.89 2.22 1d8iA1 ILE 472 HG12 -0.01 0.06 0.00 -0.04 1.49 1.50 1d8iA1 ILE 472 HG13 0.10 0.01 -0.21 -0.04 1.21 1.06 1d8iA1 ILE 472 HG23 -0.44 -0.01 -0.02 -0.04 0.93 0.42 1d8iA1 ILE 472 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.59 1d8iA1 THR 473 H 0.34 0.67 0.23 -0.55 8.28 8.98 1d8iA1 THR 473 HA 0.18 0.36 1.20 -0.75 4.39 5.38 1d8iA1 THR 473 HB 0.08 -0.07 -0.10 -0.04 4.32 4.19 1d8iA1 THR 473 HG23 0.03 0.02 -0.40 -0.04 1.22 0.82 1d8iA1 LYS 474 H 0.06 0.62 0.34 -0.55 8.42 8.89 1d8iA1 LYS 474 HA -0.48 0.21 0.94 -0.75 4.32 4.24 1d8iA1 LYS 474 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.85 1d8iA1 LYS 474 HB3 -0.05 -0.03 0.30 -0.04 1.79 1.97 1d8iA1 LYS 474 HG2 -0.27 0.03 0.01 -0.04 1.46 1.19 1d8iA1 LYS 474 HG3 -0.67 0.02 0.09 -0.04 1.46 0.85 1d8iA1 LYS 474 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1d8iA1 LYS 474 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1d8iA1 LYS 474 HE2 0.14 -0.01 -0.00 -0.04 2.99 3.07 1d8iA1 LYS 474 HE3 0.13 -0.00 0.00 -0.04 2.99 3.08 1d8iA1 VAL 475 H -0.29 0.70 0.39 -0.55 8.24 8.49 1d8iA1 VAL 475 HA -0.11 0.43 1.28 -0.75 4.13 4.99 1d8iA1 VAL 475 HB -0.07 0.05 0.04 -0.04 2.12 2.10 1d8iA1 VAL 475 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.58 1d8iA1 VAL 475 HG23 -0.09 -0.02 -0.22 -0.04 0.95 0.58 1d8iA1 GLU 476 H -0.15 0.57 0.32 -0.55 8.60 8.80 1d8iA1 GLU 476 HA -0.19 0.20 0.92 -0.75 4.29 4.47 1d8iA1 GLU 476 HB2 -0.33 -0.12 0.14 -0.04 2.09 1.74 1d8iA1 GLU 476 HB3 -0.28 0.05 -0.09 -0.04 1.99 1.63 1d8iA1 GLU 476 HG2 -0.10 -0.01 -0.11 -0.04 2.34 2.08 1d8iA1 GLU 476 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1d8iA1 ASN 477 H -0.19 0.73 0.14 -0.55 8.53 8.67 1d8iA1 ASN 477 HA -0.17 0.12 0.78 -0.75 4.76 4.74 1d8iA1 ASN 477 HB2 -0.09 -0.03 0.24 -0.04 2.88 2.96 1d8iA1 ASN 477 HB3 -0.07 0.01 0.11 -0.04 2.79 2.79 1d8iA1 ASN 477 HD21 -0.09 -0.11 -0.09 -0.04 7.03 6.70 1d8iA1 ASN 477 HD22 -0.11 0.57 0.03 -0.04 7.74 8.19 1d8iA1 HIS 478 H -0.14 0.67 0.38 -0.55 8.41 8.77 1d8iA1 HIS 478 HA -0.02 0.23 5.49 -0.75 4.63 9.58 1d8iA1 HIS 478 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.27 1d8iA1 HIS 478 HB3 -0.01 0.04 -0.32 -0.04 3.20 2.87 1d8iA1 HIS 478 HD2 -0.01 0.06 -0.14 -0.04 6.97 6.83 1d8iA1 HIS 478 HE1 -0.02 -0.06 -0.09 -0.04 7.75 7.54 1d8iA1 SER 487 HA -0.01 0.03 0.58 -0.75 4.49 4.35 1d8iA1 SER 487 HB2 -0.19 0.03 -0.12 -0.04 3.95 3.62 1d8iA1 SER 487 HB3 0.19 -0.05 0.03 -0.04 3.93 4.05 1d8iA1 GLU 488 H -0.06 0.44 0.17 -0.55 8.60 8.61 1d8iA1 GLU 488 HA -0.04 0.06 0.77 -0.75 4.29 4.33 1d8iA1 GLU 488 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 1d8iA1 GLU 488 HB3 -0.05 -0.01 0.23 -0.04 1.99 2.12 1d8iA1 GLU 488 HG2 -0.04 -0.02 -0.11 -0.04 2.34 2.12 1d8iA1 GLU 488 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1d8iA1 THR 489 H -0.06 0.16 0.22 -0.55 8.28 8.05 1d8iA1 THR 489 HA -0.15 0.28 1.07 -0.75 4.39 4.84 1d8iA1 THR 489 HB -0.06 -0.07 0.11 -0.04 4.32 4.26 1d8iA1 THR 489 HG23 -0.31 -0.01 -0.24 -0.04 1.22 0.62 1d8iA1 THR 490 H -0.21 0.68 0.45 -0.55 8.28 8.65 1d8iA1 THR 490 HA -0.07 0.18 0.98 -0.75 4.39 4.72 1d8iA1 THR 490 HB -0.06 0.04 0.10 -0.04 4.32 4.35 1d8iA1 THR 490 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1d8iA1 HIS 491 H -0.01 0.19 0.26 -0.55 8.41 8.30 1d8iA1 HIS 491 HA -0.44 0.23 0.94 -0.75 4.63 4.61 1d8iA1 HIS 491 HB2 -0.23 0.15 0.24 -0.04 3.26 3.38 1d8iA1 HIS 491 HB3 -0.69 -0.01 0.01 -0.04 3.20 2.47 1d8iA1 HIS 491 HD2 -1.85 0.01 -0.01 -0.04 6.97 5.08 1d8iA1 HIS 491 HE1 -0.13 0.01 -0.05 -0.04 7.75 7.53 1d8iA1 GLU 492 H 0.01 0.76 0.26 -0.55 8.60 9.08 1d8iA1 GLU 492 HA 0.07 0.10 0.75 -0.75 4.29 4.46 1d8iA1 GLU 492 HB2 0.05 -0.00 -0.01 -0.04 2.09 2.09 1d8iA1 GLU 492 HB3 0.07 0.02 -0.07 -0.04 1.99 1.96 1d8iA1 GLU 492 HG2 0.01 0.22 -0.36 -0.04 2.34 2.16 1d8iA1 GLU 492 HG3 -0.04 -0.13 -0.40 -0.04 2.34 1.73 1d8iA1 VAL 493 H 0.13 0.23 0.16 -0.55 8.24 8.21 1d8iA1 VAL 493 HA 0.12 0.32 0.98 -0.75 4.13 4.80 1d8iA1 VAL 493 HB -0.02 -0.07 0.17 -0.04 2.12 2.16 1d8iA1 VAL 493 HG13 -0.17 0.01 -0.04 -0.04 0.97 0.73 1d8iA1 VAL 493 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.75 1d8iA1 GLU 494 H 0.14 0.77 0.39 -0.55 8.60 9.35 1d8iA1 GLU 494 HA 0.22 0.40 1.22 -0.75 4.29 5.37 1d8iA1 GLU 494 HB2 0.13 -0.09 -0.09 -0.04 2.09 1.99 1d8iA1 GLU 494 HB3 0.13 0.04 -0.03 -0.04 1.99 2.09 1d8iA1 GLU 494 HG2 0.12 0.09 -0.28 -0.04 2.34 2.24 1d8iA1 GLU 494 HG3 0.12 -0.03 -0.29 -0.04 2.34 2.09 1d8iA1 LEU 495 H 0.19 0.53 0.41 -0.55 8.37 8.95 1d8iA1 LEU 495 HA 0.17 0.36 1.18 -0.75 4.35 5.31 1d8iA1 LEU 495 HB2 0.12 -0.05 0.15 -0.04 1.64 1.83 1d8iA1 LEU 495 HB3 0.21 0.02 -0.02 -0.04 1.64 1.81 1d8iA1 LEU 495 HG 0.13 0.05 -0.04 -0.04 1.64 1.74 1d8iA1 LEU 495 HD13 0.20 -0.02 -0.18 -0.04 0.93 0.89 1d8iA1 LEU 495 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 1d8iA1 GLU 496 H 0.19 0.60 0.41 -0.55 8.60 9.25 1d8iA1 GLU 496 HA 0.18 0.25 1.11 -0.75 4.29 5.07 1d8iA1 GLU 496 HB2 0.12 -0.06 -0.15 -0.04 2.09 1.96 1d8iA1 GLU 496 HB3 0.10 -0.06 0.10 -0.04 1.99 2.09 1d8iA1 GLU 496 HG2 0.06 0.13 0.03 -0.04 2.34 2.52 1d8iA1 GLU 496 HG3 0.08 -0.03 -0.07 -0.04 2.34 2.28 1d8iA1 ILE 497 H -0.07 0.48 0.31 -0.55 8.25 8.42 1d8iA1 ILE 497 HA 0.03 0.26 0.92 -0.75 4.18 4.63 1d8iA1 ILE 497 HB -0.60 -0.02 0.14 -0.04 1.89 1.37 1d8iA1 ILE 497 HG12 -0.09 -0.02 0.07 -0.04 1.49 1.41 1d8iA1 ILE 497 HG13 -0.04 0.14 0.19 -0.04 1.21 1.47 1d8iA1 ILE 497 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.57 1d8iA1 ILE 497 HD13 -0.41 -0.01 -0.02 -0.04 0.88 0.40 1d8iA1 ASN 498 H 0.01 0.53 0.22 -0.55 8.53 8.75 1d8iA1 ASN 498 HA 0.01 0.08 0.73 -0.75 4.76 4.83 1d8iA1 ASN 498 HB2 0.03 0.04 0.01 -0.04 2.88 2.92 1d8iA1 ASN 498 HB3 0.01 0.02 0.22 -0.04 2.79 3.01 1d8iA1 ASN 498 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1d8iA1 ASN 498 HD22 0.02 0.04 -0.00 -0.04 7.74 7.76 1d8iA1 THR 499 H -0.00 0.24 0.16 -0.55 8.28 8.13 1d8iA1 THR 499 HA -0.03 0.02 0.56 -0.75 4.39 4.18 1d8iA1 THR 499 HB -0.01 -0.04 0.22 -0.04 4.32 4.45 1d8iA1 THR 499 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.10 1d8iA1 PRO 500 HA -0.01 0.08 0.34 -0.51 4.44 4.34 1d8iA1 PRO 500 HB2 0.00 -0.07 -0.05 -0.04 2.28 2.12 1d8iA1 PRO 500 HB3 -0.00 0.06 -0.03 -0.04 2.02 2.02 1d8iA1 PRO 500 HG2 0.00 0.03 0.03 -0.04 2.03 2.06 1d8iA1 PRO 500 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 1d8iA1 PRO 500 HD2 -0.00 -0.01 0.09 -0.04 3.68 3.72 1d8iA1 PRO 500 HD3 -0.01 0.23 0.14 -0.04 3.65 3.97 1d8iA1 ALA 501 H 0.01 0.11 -0.24 -0.55 8.40 7.73 1d8iA1 ALA 501 HA 0.02 0.03 0.53 -0.75 4.34 4.17 1d8iA1 ALA 501 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 1d8iA1 LEU 502 H 0.00 0.54 -0.13 -0.55 8.37 8.23 1d8iA1 LEU 502 HA 0.07 -0.01 0.42 -0.75 4.35 4.07 1d8iA1 LEU 502 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.60 1d8iA1 LEU 502 HB3 -0.03 0.13 0.15 -0.04 1.64 1.85 1d8iA1 LEU 502 HG 0.01 -0.00 -0.22 -0.04 1.64 1.38 1d8iA1 LEU 502 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 1d8iA1 LEU 502 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 1d8iA1 LEU 503 H 0.01 0.61 -0.06 -0.55 8.37 8.39 1d8iA1 LEU 503 HA 0.04 0.04 0.21 -0.75 4.35 3.89 1d8iA1 LEU 503 HB2 -0.01 0.02 0.05 -0.04 1.64 1.67 1d8iA1 LEU 503 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1d8iA1 LEU 503 HG -0.06 0.10 -0.06 -0.04 1.64 1.57 1d8iA1 LEU 503 HD13 -0.11 0.05 -0.24 -0.04 0.93 0.60 1d8iA1 LEU 503 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.58 1d8iA1 ASN 504 H 0.05 0.57 -0.16 -0.55 8.53 8.45 1d8iA1 ASN 504 HA 0.06 0.02 0.35 -0.75 4.76 4.43 1d8iA1 ASN 504 HB2 0.03 0.03 0.11 -0.04 2.88 3.01 1d8iA1 ASN 504 HB3 0.04 0.08 0.16 -0.04 2.79 3.03 1d8iA1 ASN 504 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 1d8iA1 ASN 504 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 1d8iA1 ALA 505 H 0.12 0.56 -0.21 -0.55 8.40 8.32 1d8iA1 ALA 505 HA 0.12 -0.03 0.28 -0.75 4.34 3.96 1d8iA1 ALA 505 HB3 0.22 -0.00 -0.09 -0.04 1.41 1.50 1d8iA1 PHE 506 H 0.32 0.65 -0.05 -0.55 8.34 8.71 1d8iA1 PHE 506 HA -0.06 -0.03 0.53 -0.75 4.62 4.31 1d8iA1 PHE 506 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 1d8iA1 PHE 506 HB3 0.01 0.10 0.12 -0.04 3.06 3.25 1d8iA1 PHE 506 HD2 -0.10 -0.02 -0.09 -0.04 7.28 7.03 1d8iA1 PHE 506 HE2 -0.52 0.11 -0.04 -0.04 7.38 6.89 1d8iA1 PHE 506 HZ -0.51 0.07 -0.07 -0.04 7.32 6.77 1d8iA1 ASP 507 H 0.23 0.71 -0.05 -0.55 8.40 8.74 1d8iA1 ASP 507 HA 0.10 -0.01 0.43 -0.75 4.63 4.39 1d8iA1 ASP 507 HB2 0.06 0.11 0.07 -0.04 2.71 2.91 1d8iA1 ASP 507 HB3 0.02 -0.10 -0.00 -0.04 2.70 2.58 1d8iA1 ASN 508 H 0.03 0.47 -0.30 -0.55 8.53 8.19 1d8iA1 ASN 508 HA -0.05 0.05 0.77 -0.75 4.76 4.77 1d8iA1 ASN 508 HB2 0.03 0.13 0.12 -0.04 2.88 3.12 1d8iA1 ASN 508 HB3 -0.01 -0.10 0.16 -0.04 2.79 2.80 1d8iA1 ASN 508 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 1d8iA1 ASN 508 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 1d8iA1 ILE 509 H -0.22 0.51 -0.42 -0.55 8.25 7.57 1d8iA1 ILE 509 HA -0.11 -0.03 0.26 -0.75 4.18 3.55 1d8iA1 ILE 509 HB -0.28 0.21 0.19 -0.04 1.89 1.97 1d8iA1 ILE 509 HG12 -0.22 -0.04 0.01 -0.04 1.49 1.19 1d8iA1 ILE 509 HG13 -0.15 -0.08 0.06 -0.04 1.21 0.99 1d8iA1 ILE 509 HG23 -0.51 0.00 0.03 -0.04 0.93 0.41 1d8iA1 ILE 509 HD13 -0.61 0.00 0.00 -0.04 0.88 0.23 1d8iA1 THR 510 H -0.34 0.16 -0.13 -0.55 8.28 7.42 1d8iA1 THR 510 HA -0.25 0.08 0.39 -0.75 4.39 3.86 1d8iA1 THR 510 HB -0.27 0.02 0.08 -0.04 4.32 4.10 1d8iA1 THR 510 HG23 -0.44 0.01 0.02 -0.04 1.22 0.76 1d8iA1 ASN 511 H -0.14 0.07 -0.11 -0.55 8.53 7.81 1d8iA1 ASN 511 HA -0.08 0.01 0.32 -0.75 4.76 4.25 1d8iA1 ASN 511 HB2 -0.06 -0.02 0.07 -0.04 2.88 2.83 1d8iA1 ASN 511 HB3 -0.07 -0.01 0.08 -0.04 2.79 2.74 1d8iA1 ASN 511 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1d8iA1 ASN 511 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 1d8iA1 ASP 512 H -0.07 0.65 -0.31 -0.55 8.40 8.12 1d8iA1 ASP 512 HA -0.03 0.03 0.47 -0.75 4.63 4.34 1d8iA1 ASP 512 HB2 -0.02 0.18 0.14 -0.04 2.71 2.96 1d8iA1 ASP 512 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1d8iA1 SER 513 H -0.04 0.32 0.10 -0.55 8.46 8.30 1d8iA1 SER 513 HA 0.02 0.09 0.49 -0.75 4.49 4.34 1d8iA1 SER 513 HB2 -0.03 0.09 0.19 -0.04 3.95 4.17 1d8iA1 SER 513 HB3 0.02 -0.14 -0.14 -0.04 3.93 3.62 1d8iA1 LYS 514 H 0.02 0.12 -0.35 -0.55 8.42 7.65 1d8iA1 LYS 514 HA 0.03 0.08 0.53 -0.75 4.32 4.22 1d8iA1 LYS 514 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1d8iA1 LYS 514 HB3 0.02 -0.00 0.04 -0.04 1.79 1.81 1d8iA1 LYS 514 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1d8iA1 LYS 514 HG3 0.00 -0.03 0.03 -0.04 1.46 1.43 1d8iA1 LYS 514 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1d8iA1 LYS 514 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1d8iA1 LYS 514 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1d8iA1 LYS 514 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1d8iA1 GLU 515 H 0.05 0.38 -0.14 -0.55 8.60 8.34 1d8iA1 GLU 515 HA 0.04 0.05 0.33 -0.75 4.29 3.96 1d8iA1 GLU 515 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 1d8iA1 GLU 515 HB3 0.06 0.13 0.11 -0.04 1.99 2.26 1d8iA1 GLU 515 HG2 0.07 -0.01 -0.19 -0.04 2.34 2.18 1d8iA1 GLU 515 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.31 1d8iA1 TYR 516 H 0.19 0.23 -0.21 -0.55 8.29 7.94 1d8iA1 TYR 516 HA 0.06 0.03 0.27 -0.75 4.56 4.17 1d8iA1 TYR 516 HB2 0.07 0.17 -0.15 -0.04 3.06 3.11 1d8iA1 TYR 516 HB3 0.03 0.09 0.11 -0.04 2.98 3.17 1d8iA1 TYR 516 HD2 0.10 -0.01 -0.12 -0.04 7.15 7.08 1d8iA1 TYR 516 HE2 0.15 0.00 -0.06 -0.04 6.85 6.90 1d8iA1 ALA 517 H 0.11 0.47 -0.22 -0.55 8.40 8.21 1d8iA1 ALA 517 HA -0.11 0.00 0.06 -0.75 4.34 3.54 1d8iA1 ALA 517 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1d8iA1 SER 518 H 0.01 0.58 -0.07 -0.55 8.46 8.43 1d8iA1 SER 518 HA -0.00 0.01 0.35 -0.75 4.49 4.10 1d8iA1 SER 518 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1d8iA1 SER 518 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1d8iA1 LEU 519 H -0.04 0.49 -0.35 -0.55 8.37 7.92 1d8iA1 LEU 519 HA 0.02 0.02 0.01 -0.75 4.35 3.64 1d8iA1 LEU 519 HB2 0.00 0.10 0.06 -0.04 1.64 1.77 1d8iA1 LEU 519 HB3 -0.08 0.07 0.04 -0.04 1.64 1.63 1d8iA1 LEU 519 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 1d8iA1 LEU 519 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 1d8iA1 LEU 519 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.70 1d8iA1 ILE 520 H -0.17 0.56 -0.03 -0.55 8.25 8.06 1d8iA1 ILE 520 HA 0.04 0.02 0.60 -0.75 4.18 4.09 1d8iA1 ILE 520 HB -0.13 0.11 0.03 -0.04 1.89 1.86 1d8iA1 ILE 520 HG12 -0.63 0.26 0.05 -0.04 1.49 1.13 1d8iA1 ILE 520 HG13 -0.44 -0.04 -0.05 -0.04 1.21 0.64 1d8iA1 ILE 520 HG23 0.08 -0.03 -0.24 -0.04 0.93 0.69 1d8iA1 ILE 520 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 1d8iA1 ARG 521 H -0.01 0.53 -0.03 -0.55 8.46 8.40 1d8iA1 ARG 521 HA 0.03 -0.04 0.55 -0.75 4.34 4.12 1d8iA1 ARG 521 HB2 0.01 0.08 0.13 -0.04 1.90 2.08 1d8iA1 ARG 521 HB3 0.02 -0.04 -0.07 -0.04 1.80 1.67 1d8iA1 ARG 521 HG2 0.01 -0.06 0.04 -0.04 1.67 1.61 1d8iA1 ARG 521 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1d8iA1 ARG 521 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 1d8iA1 ARG 521 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1d8iA1 THR 522 H 0.04 0.72 -0.10 -0.55 8.28 8.40 1d8iA1 THR 522 HA 0.03 0.00 0.30 -0.75 4.39 3.97 1d8iA1 THR 522 HB 0.04 -0.09 0.07 -0.04 4.32 4.30 1d8iA1 THR 522 HG23 0.03 0.12 0.07 -0.04 1.22 1.40 1d8iA1 PHE 523 H 0.21 0.58 -0.08 -0.55 8.34 8.50 1d8iA1 PHE 523 HA 0.03 0.02 0.58 -0.75 4.62 4.50 1d8iA1 PHE 523 HB2 0.02 0.14 0.18 -0.04 3.15 3.45 1d8iA1 PHE 523 HB3 0.01 0.12 0.18 -0.04 3.06 3.33 1d8iA1 PHE 523 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 1d8iA1 PHE 523 HE2 0.07 -0.01 -0.27 -0.04 7.38 7.13 1d8iA1 PHE 523 HZ 0.05 -0.03 -0.29 -0.04 7.32 7.01 1d8iA1 LEU 524 H 0.10 0.60 -0.11 -0.55 8.37 8.42 1d8iA1 LEU 524 HA -0.24 0.02 0.61 -0.75 4.35 3.99 1d8iA1 LEU 524 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 1d8iA1 LEU 524 HB3 -0.03 -0.09 -0.05 -0.04 1.64 1.43 1d8iA1 LEU 524 HG 0.12 0.17 0.06 -0.04 1.64 1.95 1d8iA1 LEU 524 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.83 1d8iA1 LEU 524 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 1d8iA1 ASN 525 H -0.00 0.65 -0.08 -0.55 8.53 8.54 1d8iA1 ASN 525 HA -0.01 -0.02 0.40 -0.75 4.76 4.37 1d8iA1 ASN 525 HB2 0.01 0.14 0.22 -0.04 2.88 3.21 1d8iA1 ASN 525 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 1d8iA1 ASN 525 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.85 1d8iA1 ASN 525 HD22 0.01 0.00 -0.07 -0.04 7.74 7.64 1d8iA1 ASN 526 H -0.02 0.71 -0.15 -0.55 8.53 8.53 1d8iA1 ASN 526 HA -0.01 -0.02 0.26 -0.75 4.76 4.23 1d8iA1 ASN 526 HB2 -0.01 0.15 0.19 -0.04 2.88 3.17 1d8iA1 ASN 526 HB3 0.01 -0.07 -0.02 -0.04 2.79 2.67 1d8iA1 ASN 526 HD21 -0.01 -0.07 -0.03 -0.04 7.03 6.89 1d8iA1 ASN 526 HD22 0.07 0.02 -0.03 -0.04 7.74 7.76 1d8iA1 GLY 527 H -0.14 0.51 -0.28 -0.55 8.43 7.97 1d8iA1 GLY 527 HA2 0.07 -0.01 0.37 -0.51 4.01 3.92 1d8iA1 GLY 527 HA3 -0.14 0.06 0.27 -0.51 4.01 3.69 1d8iA1 THR 528 H -0.03 0.67 -0.15 -0.55 8.28 8.23 1d8iA1 THR 528 HA 0.02 -0.01 0.50 -0.75 4.39 4.14 1d8iA1 THR 528 HB -0.01 0.22 0.16 -0.04 4.32 4.65 1d8iA1 THR 528 HG23 -0.01 -0.03 -0.17 -0.04 1.22 0.98 1d8iA1 ILE 529 H 0.00 0.59 -0.07 -0.55 8.25 8.22 1d8iA1 ILE 529 HA 0.00 0.01 0.62 -0.75 4.18 4.06 1d8iA1 ILE 529 HB 0.02 0.11 0.09 -0.04 1.89 2.07 1d8iA1 ILE 529 HG12 0.01 -0.05 0.02 -0.04 1.49 1.44 1d8iA1 ILE 529 HG13 0.00 0.16 0.08 -0.04 1.21 1.42 1d8iA1 ILE 529 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.86 1d8iA1 ILE 529 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 1d8iA1 ILE 530 H 0.03 0.50 -0.25 -0.55 8.25 7.98 1d8iA1 ILE 530 HA -0.08 -0.01 0.36 -0.75 4.18 3.70 1d8iA1 ILE 530 HB 0.02 0.10 0.12 -0.04 1.89 2.09 1d8iA1 ILE 530 HG12 0.02 0.27 0.06 -0.04 1.49 1.80 1d8iA1 ILE 530 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.08 1d8iA1 ILE 530 HG23 -0.59 -0.02 -0.13 -0.04 0.93 0.15 1d8iA1 ILE 530 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1d8iA1 ARG 531 H 0.12 0.74 -0.02 -0.55 8.46 8.74 1d8iA1 ARG 531 HA 0.09 -0.01 0.39 -0.75 4.34 4.06 1d8iA1 ARG 531 HB2 0.29 0.19 0.14 -0.04 1.90 2.48 1d8iA1 ARG 531 HB3 0.09 -0.01 0.09 -0.04 1.80 1.93 1d8iA1 ARG 531 HG2 0.12 -0.08 -0.00 -0.04 1.67 1.67 1d8iA1 ARG 531 HG3 0.36 0.02 0.01 -0.04 1.67 2.02 1d8iA1 ARG 531 HD2 0.02 0.10 0.01 -0.04 3.22 3.32 1d8iA1 ARG 531 HD3 0.03 -0.04 -0.08 -0.04 3.22 3.08 1d8iA1 ARG 532 H 0.00 0.58 -0.15 -0.55 8.46 8.34 1d8iA1 ARG 532 HA -0.01 0.02 0.57 -0.75 4.34 4.17 1d8iA1 ARG 532 HB2 -0.03 0.08 0.08 -0.04 1.90 1.99 1d8iA1 ARG 532 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.67 1d8iA1 ARG 532 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.63 1d8iA1 ARG 532 HG3 -0.00 0.13 0.07 -0.04 1.67 1.83 1d8iA1 ARG 532 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1d8iA1 ARG 532 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1d8iA1 LYS 533 H -0.09 0.63 -0.08 -0.55 8.42 8.33 1d8iA1 LYS 533 HA -0.18 0.03 0.58 -0.75 4.32 3.99 1d8iA1 LYS 533 HB2 -0.39 0.00 0.10 -0.04 1.87 1.54 1d8iA1 LYS 533 HB3 -0.21 0.07 0.14 -0.04 1.79 1.75 1d8iA1 LYS 533 HG2 -0.57 -0.02 -0.05 -0.04 1.46 0.78 1d8iA1 LYS 533 HG3 -0.29 -0.02 -0.30 -0.04 1.46 0.80 1d8iA1 LYS 533 HD2 -0.43 -0.02 0.06 -0.04 1.69 1.26 1d8iA1 LYS 533 HD3 -1.41 0.00 -0.00 -0.04 1.68 0.22 1d8iA1 LYS 533 HE2 -0.53 -0.00 -0.02 -0.04 2.99 2.40 1d8iA1 LYS 533 HE3 -0.27 -0.01 -0.04 -0.04 2.99 2.62 1d8iA1 LEU 534 H -0.12 0.71 -0.07 -0.55 8.37 8.34 1d8iA1 LEU 534 HA -0.07 -0.01 0.48 -0.75 4.35 4.00 1d8iA1 LEU 534 HB2 -0.14 0.28 0.19 -0.04 1.64 1.93 1d8iA1 LEU 534 HB3 0.06 0.01 0.12 -0.04 1.64 1.79 1d8iA1 LEU 534 HG 0.05 -0.06 -0.00 -0.04 1.64 1.59 1d8iA1 LEU 534 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1d8iA1 LEU 534 HD23 -0.41 0.00 -0.05 -0.04 0.89 0.39 1d8iA1 SER 535 H -0.02 0.44 -0.28 -0.55 8.46 8.05 1d8iA1 SER 535 HA -0.07 -0.04 0.16 -0.75 4.49 3.79 1d8iA1 SER 535 HB2 0.02 0.12 0.31 -0.04 3.95 4.36 1d8iA1 SER 535 HB3 0.05 0.06 0.20 -0.04 3.93 4.21 1d8iA1 SER 536 H -0.03 0.45 -0.11 -0.55 8.46 8.22 1d8iA1 SER 536 HA 0.17 0.02 -0.07 -0.75 4.49 3.85 1d8iA1 SER 536 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 1d8iA1 SER 536 HB3 -0.02 0.00 0.11 -0.04 3.93 3.99 1d8iA1 LEU 537 H -0.06 0.42 -0.35 -0.55 8.37 7.84 1d8iA1 LEU 537 HA -0.04 0.04 0.38 -0.75 4.35 3.98 1d8iA1 LEU 537 HB2 -0.06 0.09 0.01 -0.04 1.64 1.64 1d8iA1 LEU 537 HB3 -0.05 -0.12 0.08 -0.04 1.64 1.51 1d8iA1 LEU 537 HG -0.12 0.11 -0.01 -0.04 1.64 1.57 1d8iA1 LEU 537 HD13 -0.10 -0.04 -0.18 -0.04 0.93 0.57 1d8iA1 LEU 537 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 1d8iA1 SER 538 H -0.12 0.48 -0.46 -0.55 8.46 7.81 1d8iA1 SER 538 HA -0.15 -0.01 0.68 -0.75 4.49 4.26 1d8iA1 SER 538 HB2 -0.51 0.10 0.22 -0.04 3.95 3.72 1d8iA1 SER 538 HB3 -0.31 -0.12 0.20 -0.04 3.93 3.66 1d8iA1 TYR 539 H -0.02 0.42 -0.63 -0.55 8.29 7.51 1d8iA1 TYR 539 HA -0.03 0.10 0.25 -0.75 4.56 4.12 1d8iA1 TYR 539 HB2 -0.04 0.10 -0.03 -0.04 3.06 3.06 1d8iA1 TYR 539 HB3 -0.03 -0.07 0.06 -0.04 2.98 2.90 1d8iA1 TYR 539 HD2 -0.04 -0.04 -0.04 -0.04 7.15 6.98 1d8iA1 TYR 539 HE2 -0.04 -0.06 -0.03 -0.04 6.85 6.67