============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TRP 10 1.040 88.744 -88.100 25.297 -99.200 -91.000 TRP6 10 1.020 86.579 -88.603 24.491 -99.200 -91.000 HIS 11 0.900 91.289 -88.294 32.620 -99.200 -91.000 TRP 16 1.040 103.756 -98.482 26.478 -99.200 -91.000 TRP6 16 1.020 103.474-100.798 26.095 -99.200 -91.000 TRP 29 1.040 78.159 -93.247 27.833 -99.200 -91.000 TRP6 29 1.020 76.001 -92.718 28.644 -99.200 -91.000 TYR 34 0.840 68.439-100.910 24.673 -99.200 -91.000 HIS 37 0.900 60.696 -96.144 29.962 -99.200 -91.000 TYR 39 0.840 63.061-105.989 34.294 -99.200 -91.000 TYR 56 0.840 65.577-117.736 22.760 -99.200 -91.000 PHE 57 1.000 60.772-118.774 29.937 -99.200 -91.000 TYR 59 0.840 61.905-113.745 32.328 -99.200 -91.000 TRP 63 1.040 67.889-102.220 34.441 -99.200 -91.000 TRP6 63 1.020 69.108-100.801 35.886 -99.200 -91.000 TYR 65 0.840 75.611-105.652 28.033 -99.200 -91.000 PHE 66 1.000 78.536 -97.712 30.113 -99.200 -91.000 PHE 68 1.000 85.643-102.537 30.876 -99.200 -91.000 PHE 71 1.000 93.451-108.656 25.064 -99.200 -91.000 HIS 72 0.900 88.389-103.675 19.309 -99.200 -91.000 HIS 74 0.900 90.446-101.987 27.691 -99.200 -91.000 PHE 75 1.000 96.878-103.296 25.403 -99.200 -91.000 TRP 80 1.040 97.764-106.421 19.489 -99.200 -91.000 TRP6 80 1.020 96.828-107.216 21.512 -99.200 -91.000 TRP 88 1.040 109.749-114.378 25.532 -99.200 -91.000 TRP6 88 1.020 111.539-115.215 26.829 -99.200 -91.000 PHE 90 1.000 99.095-109.549 26.807 -99.200 -91.000 PHE 97 1.000 82.668 -97.913 33.812 -99.200 -91.000 PHE 100 1.000 83.969 -88.761 32.103 -99.200 -91.000 PHE 127 1.000 72.653-102.988 39.157 -99.200 -91.000 TYR 132 0.840 81.548-111.446 40.351 -99.200 -91.000 TYR 136 0.840 80.569-111.828 33.827 -99.200 -91.000 HIS 142 0.900 76.303-111.806 23.195 -99.200 -91.000 PHE 149 1.000 89.175 -93.070 14.855 -99.200 -91.000 PHE 154 1.000 80.037 -97.164 23.552 -99.200 -91.000 TYR 159 0.840 71.617-108.374 31.961 -99.200 -91.000 TYR 161 0.840 67.512-112.579 32.936 -99.200 -91.000 PHE 176 1.000 61.256-111.458 36.298 -99.200 -91.000 TYR 177 0.840 68.455-113.973 38.336 -99.200 -91.000 TYR 181 0.840 65.219-107.739 45.564 -99.200 -91.000 PHE 182 1.000 70.819-107.047 41.593 -99.200 -91.000 PHE 193 1.000 79.259 -96.237 38.837 -99.200 -91.000 PHE 195 1.000 83.631-100.609 38.494 -99.200 -91.000 TYR 197 0.840 88.035-106.604 38.759 -99.200 -91.000 PHE 199 1.000 91.431-107.380 35.444 -99.200 -91.000 PHE 204 1.000 103.283-112.201 33.615 -99.200 -91.000 HIS 205 0.900 97.935-114.939 25.385 -99.200 -91.000 TYR 208 0.840 105.594-118.415 24.951 -99.200 -91.000 HIS 210 0.900 106.208-123.469 23.120 -99.200 -91.000 TYR 225 0.840 120.062-143.708 29.344 -99.200 -91.000 TYR 227 0.840 119.775-151.238 23.171 -99.200 -91.000 TYR 228 0.840 113.953-148.070 18.153 -99.200 -91.000 PHE 246 1.000 114.239-156.005 21.960 -99.200 -91.000 TRP 261 1.040 108.036-133.697 28.317 -99.200 -91.000 TRP6 261 1.020 107.443-133.780 30.609 -99.200 -91.000 TYR 267 0.840 85.260-133.079 20.587 -99.200 -91.000 PHE 284 1.000 81.911-129.451 3.988 -99.200 -91.000 TRP 286 1.040 73.756-128.657 12.020 -99.200 -91.000 TRP6 286 1.020 74.233-127.768 14.161 -99.200 -91.000 TYR 292 0.840 78.570-127.938 23.791 -99.200 -91.000 HIS 293 0.900 73.231-134.958 22.394 -99.200 -91.000 HIS 310 0.900 98.350-123.765 8.415 -99.200 -91.000 PHE 317 1.000 93.872-128.269 2.937 -99.200 -91.000 PHE 318 1.000 88.290-122.555 7.093 -99.200 -91.000 PHE 326 1.000 88.474-111.455 15.458 -99.200 -91.000 TYR 338 0.840 88.726-116.635 2.145 -99.200 -91.000 TYR 360 0.840 97.109-137.402 21.232 -99.200 -91.000 TRP 390 1.040 96.916-127.498 27.099 -99.200 -91.000 TRP6 390 1.020 96.874-129.151 28.792 -99.200 -91.000 TYR 396 0.840 93.827-113.934 17.181 -99.200 -91.000 TRP 402 1.040 86.440-110.385 31.562 -99.200 -91.000 TRP6 402 1.020 86.805-108.112 31.022 -99.200 -91.000 HIS 407 0.900 80.039-121.205 42.353 -99.200 -91.000 PHE 412 1.000 92.382-130.913 32.097 -99.200 -91.000 HIS 413 0.900 95.067-125.028 30.845 -99.200 -91.000 PHE 421 1.000 94.801-112.598 30.430 -99.200 -91.000 HIS 425 0.900 85.665-114.330 42.945 -99.200 -91.000 PHE 445 1.000 44.498 -95.100 42.539 -99.200 -91.000 PHE 453 1.000 56.444 -94.938 31.620 -99.200 -91.000 TYR 457 0.840 68.732 -88.805 23.025 -99.200 -91.000 TRP 468 1.040 96.622-103.685 30.217 -99.200 -91.000 TRP6 468 1.020 95.101-105.399 29.636 -99.200 -91.000 TRP 478 1.040 124.099-114.325 16.381 -99.200 -91.000 TRP6 478 1.020 125.626-113.294 17.859 -99.200 -91.000 TYR 484 0.840 101.225-106.118 12.563 -99.200 -91.000 TYR 488 0.840 109.777 -99.817 2.074 -99.200 -91.000 TYR 489 0.840 107.915-101.946 -1.770 -99.200 -91.000 PHE 496 1.000 95.281-102.501 12.104 -99.200 -91.000 TYR 504 0.840 90.234 -97.789 13.430 -99.200 -91.000 TYR 514 0.840 103.553-111.095 15.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qa0A1 ASP 220 HA 0.03 0.03 0.26 -0.75 4.63 4.20 2qa0A1 ASP 220 HB2 0.03 -0.10 0.13 -0.04 2.71 2.72 2qa0A1 ASP 220 HB3 0.04 0.11 -0.11 -0.04 2.70 2.70 2qa0A1 GLY 221 H 0.02 0.14 0.15 -0.55 8.43 8.20 2qa0A1 GLY 221 HA2 0.02 0.27 1.00 -0.51 4.01 4.78 2qa0A1 GLY 221 HA3 0.02 -0.08 0.30 -0.51 4.01 3.74 2qa0A1 VAL 222 H 0.01 0.13 0.16 -0.55 8.24 8.00 2qa0A1 VAL 222 HA 0.01 0.17 0.38 -0.75 4.13 3.93 2qa0A1 VAL 222 HB 0.01 -0.07 0.15 -0.04 2.12 2.16 2qa0A1 VAL 222 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 2qa0A1 VAL 222 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 2qa0A1 GLY 223 H 0.01 0.03 -0.14 -0.55 8.43 7.79 2qa0A1 GLY 223 HA2 0.01 0.15 0.53 -0.51 4.01 4.18 2qa0A1 GLY 223 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 2qa0A1 SER 224 H 0.02 0.43 -0.56 -0.55 8.46 7.81 2qa0A1 SER 224 HA 0.02 0.16 1.13 -0.75 4.49 5.05 2qa0A1 SER 224 HB2 0.02 -0.13 0.09 -0.04 3.95 3.89 2qa0A1 SER 224 HB3 0.02 0.15 -0.01 -0.04 3.93 4.05 2qa0A1 SER 225 H 0.03 0.09 0.13 -0.55 8.46 8.16 2qa0A1 SER 225 HA 0.06 0.04 0.46 -0.75 4.49 4.30 2qa0A1 SER 225 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 2qa0A1 SER 225 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 2qa0A1 SER 226 H 0.14 0.03 0.22 -0.55 8.46 8.31 2qa0A1 SER 226 HA 0.05 0.28 0.89 -0.75 4.49 4.95 2qa0A1 SER 226 HB2 0.10 0.02 0.07 -0.04 3.95 4.11 2qa0A1 SER 226 HB3 0.09 0.21 -0.05 -0.04 3.93 4.14 2qa0A1 GLY 227 H 0.08 0.16 -0.13 -0.55 8.43 8.00 2qa0A1 GLY 227 HA2 -0.25 0.06 0.28 -0.51 4.01 3.59 2qa0A1 GLY 227 HA3 -0.77 0.11 0.33 -0.51 4.01 3.17 2qa0A1 ASN 228 H -0.31 0.15 0.04 -0.55 8.53 7.87 2qa0A1 ASN 228 HA 0.03 0.22 0.91 -0.75 4.76 5.17 2qa0A1 ASN 228 HB2 -0.37 0.01 -0.08 -0.04 2.88 2.41 2qa0A1 ASN 228 HB3 -0.16 0.01 0.04 -0.04 2.79 2.63 2qa0A1 ASN 228 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.90 2qa0A1 ASN 228 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.62 2qa0A1 TRP 229 H 0.13 0.14 0.07 -0.55 7.97 7.76 2qa0A1 TRP 229 HA 0.04 0.12 0.53 -0.75 4.62 4.55 2qa0A1 TRP 229 HB2 -0.01 -0.00 0.04 -0.04 3.23 3.22 2qa0A1 TRP 229 HB3 -0.06 -0.02 0.14 -0.04 3.23 3.25 2qa0A1 TRP 229 HD1 -0.02 -0.06 -0.26 -0.04 7.22 6.83 2qa0A1 TRP 229 HE1 -0.03 0.01 -0.06 -0.04 10.20 10.08 2qa0A1 TRP 229 HE3 0.00 -0.05 -0.12 -0.04 7.59 7.38 2qa0A1 TRP 229 HZ2 -0.05 0.17 -0.01 -0.04 7.44 7.51 2qa0A1 TRP 229 HZ3 -0.05 -0.02 -0.18 -0.04 7.13 6.84 2qa0A1 TRP 229 HH2 -0.02 0.03 -0.10 -0.04 7.19 7.07 2qa0A1 HIS 230 H -0.26 0.26 0.04 -0.55 8.41 7.91 2qa0A1 HIS 230 HA 0.03 0.16 0.83 -0.75 4.63 4.89 2qa0A1 HIS 230 HB2 -0.14 0.01 0.05 -0.04 3.26 3.14 2qa0A1 HIS 230 HB3 -0.07 0.00 -0.12 -0.04 3.20 2.97 2qa0A1 HIS 230 HD2 -0.25 0.05 -0.10 -0.04 6.97 6.63 2qa0A1 HIS 230 HE1 -0.06 -0.01 -0.13 -0.04 7.75 7.51 2qa0A1 CYS 231 H 0.17 0.28 -0.03 -0.55 8.50 8.37 2qa0A1 CYS 231 HA 0.03 0.37 0.73 -0.75 4.58 4.96 2qa0A1 CYS 231 HB2 0.32 -0.08 -0.12 -0.04 2.97 3.04 2qa0A1 CYS 231 HB3 0.26 -0.04 0.13 -0.04 2.97 3.28 2qa0A1 ASP 232 H 0.04 0.79 0.43 -0.55 8.40 9.11 2qa0A1 ASP 232 HA 0.08 0.05 0.55 -0.75 4.63 4.56 2qa0A1 ASP 232 HB2 0.08 0.10 -0.43 -0.04 2.71 2.42 2qa0A1 ASP 232 HB3 0.04 -0.02 -0.19 -0.04 2.70 2.49 2qa0A1 SER 233 H 0.07 0.28 0.25 -0.55 8.46 8.52 2qa0A1 SER 233 HA -0.05 0.42 0.95 -0.75 4.49 5.05 2qa0A1 SER 233 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 2qa0A1 SER 233 HB3 0.08 -0.00 -0.10 -0.04 3.93 3.87 2qa0A1 THR 234 H -0.15 0.53 0.33 -0.55 8.28 8.44 2qa0A1 THR 234 HA 0.14 0.17 0.93 -0.75 4.39 4.87 2qa0A1 THR 234 HB 0.05 0.05 0.02 -0.04 4.32 4.39 2qa0A1 THR 234 HG23 0.03 0.01 -0.20 -0.04 1.22 1.02 2qa0A1 TRP 235 H 0.37 0.23 0.18 -0.55 7.97 8.19 2qa0A1 TRP 235 HA 0.05 0.18 1.05 -0.75 4.62 5.14 2qa0A1 TRP 235 HB2 0.01 -0.00 0.16 -0.04 3.23 3.36 2qa0A1 TRP 235 HB3 0.02 0.06 0.08 -0.04 3.23 3.34 2qa0A1 TRP 235 HD1 0.03 -0.00 -0.12 -0.04 7.22 7.08 2qa0A1 TRP 235 HE1 0.04 -0.03 -0.10 -0.04 10.20 10.07 2qa0A1 TRP 235 HE3 0.01 0.04 -0.03 -0.04 7.59 7.57 2qa0A1 TRP 235 HZ2 0.09 -0.04 -0.01 -0.04 7.44 7.43 2qa0A1 TRP 235 HZ3 -0.04 0.05 -0.12 -0.04 7.13 6.98 2qa0A1 TRP 235 HH2 -0.08 0.02 -0.09 -0.04 7.19 7.00 2qa0A1 LEU 236 H 0.11 0.57 0.25 -0.55 8.37 8.76 2qa0A1 LEU 236 HA 0.10 0.27 1.09 -0.75 4.35 5.05 2qa0A1 LEU 236 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 2qa0A1 LEU 236 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2qa0A1 LEU 236 HG 0.04 -0.06 -0.50 -0.04 1.64 1.07 2qa0A1 LEU 236 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 2qa0A1 LEU 236 HD23 0.04 0.04 -0.02 -0.04 0.89 0.91 2qa0A1 GLY 237 H 0.15 0.29 0.08 -0.55 8.43 8.40 2qa0A1 GLY 237 HA2 0.07 0.08 0.35 -0.51 4.01 4.00 2qa0A1 GLY 237 HA3 0.06 0.15 0.87 -0.51 4.01 4.58 2qa0A1 ASP 238 H 0.07 0.20 0.08 -0.55 8.40 8.19 2qa0A1 ASP 238 HA 0.09 0.23 0.84 -0.75 4.63 5.04 2qa0A1 ASP 238 HB2 0.09 0.20 0.30 -0.04 2.71 3.26 2qa0A1 ASP 238 HB3 0.06 -0.01 0.12 -0.04 2.70 2.82 2qa0A1 ARG 239 H 0.09 -0.02 -0.33 -0.55 8.46 7.65 2qa0A1 ARG 239 HA 0.11 0.45 1.08 -0.75 4.34 5.22 2qa0A1 ARG 239 HB2 0.02 -0.09 -0.09 -0.04 1.90 1.71 2qa0A1 ARG 239 HB3 0.03 0.08 0.06 -0.04 1.80 1.94 2qa0A1 ARG 239 HG2 0.05 -0.18 -0.24 -0.04 1.67 1.26 2qa0A1 ARG 239 HG3 0.03 0.02 -0.11 -0.04 1.67 1.57 2qa0A1 ARG 239 HD2 0.10 0.27 -0.02 -0.04 3.22 3.53 2qa0A1 ARG 239 HD3 0.07 -0.04 -0.18 -0.04 3.22 3.03 2qa0A1 VAL 240 H 0.03 0.62 0.35 -0.55 8.24 8.70 2qa0A1 VAL 240 HA -0.41 0.20 0.90 -0.75 4.13 4.06 2qa0A1 VAL 240 HB -1.10 0.02 -0.03 -0.04 2.12 0.97 2qa0A1 VAL 240 HG13 -0.16 0.01 -0.04 -0.04 0.97 0.73 2qa0A1 VAL 240 HG23 -1.59 0.00 -0.18 -0.04 0.95 -0.86 2qa0A1 ILE 241 H -0.25 0.61 0.36 -0.55 8.25 8.42 2qa0A1 ILE 241 HA -0.01 0.30 1.32 -0.75 4.18 5.04 2qa0A1 ILE 241 HB -0.08 -0.07 0.16 -0.04 1.89 1.86 2qa0A1 ILE 241 HG12 -0.06 0.01 -0.03 -0.04 1.49 1.37 2qa0A1 ILE 241 HG13 -0.06 -0.11 -0.23 -0.04 1.21 0.77 2qa0A1 ILE 241 HG23 -0.08 0.02 -0.20 -0.04 0.93 0.63 2qa0A1 ILE 241 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.71 2qa0A1 THR 242 H 0.06 0.62 0.42 -0.55 8.28 8.83 2qa0A1 THR 242 HA -0.09 0.18 1.13 -0.75 4.39 4.85 2qa0A1 THR 242 HB -0.08 0.27 0.16 -0.04 4.32 4.63 2qa0A1 THR 242 HG23 -0.74 -0.04 -0.13 -0.04 1.22 0.27 2qa0A1 THR 243 H -0.01 0.61 0.44 -0.55 8.28 8.77 2qa0A1 THR 243 HA -0.03 0.25 1.06 -0.75 4.39 4.91 2qa0A1 THR 243 HB 0.00 -0.18 -0.00 -0.04 4.32 4.10 2qa0A1 THR 243 HG23 -0.04 0.06 -0.21 -0.04 1.22 0.99 2qa0A1 SER 244 H -0.03 0.56 0.44 -0.55 8.46 8.88 2qa0A1 SER 244 HA -0.05 0.03 1.09 -0.75 4.49 4.81 2qa0A1 SER 244 HB2 -0.03 0.05 0.13 -0.04 3.95 4.05 2qa0A1 SER 244 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 2qa0A1 THR 245 H -0.26 0.16 0.28 -0.55 8.28 7.91 2qa0A1 THR 245 HA -0.32 0.41 1.22 -0.75 4.39 4.95 2qa0A1 THR 245 HB -2.00 -0.08 -0.01 -0.04 4.32 2.20 2qa0A1 THR 245 HG23 -1.10 -0.00 -0.08 -0.04 1.22 -0.01 2qa0A1 ARG 246 H -0.22 0.44 0.45 -0.55 8.46 8.57 2qa0A1 ARG 246 HA 0.14 0.24 0.81 -0.75 4.34 4.78 2qa0A1 ARG 246 HB2 0.38 -0.09 -0.01 -0.04 1.90 2.14 2qa0A1 ARG 246 HB3 0.40 0.11 0.12 -0.04 1.80 2.39 2qa0A1 ARG 246 HG2 -0.01 -0.10 -0.61 -0.04 1.67 0.91 2qa0A1 ARG 246 HG3 -0.03 -0.07 -0.09 -0.04 1.67 1.44 2qa0A1 ARG 246 HD2 0.09 0.06 0.04 -0.04 3.22 3.37 2qa0A1 ARG 246 HD3 0.11 0.13 0.20 -0.04 3.22 3.63 2qa0A1 THR 247 H 0.31 0.31 0.22 -0.55 8.28 8.58 2qa0A1 THR 247 HA -0.07 0.22 1.00 -0.75 4.39 4.78 2qa0A1 THR 247 HB 0.13 -0.01 0.14 -0.04 4.32 4.54 2qa0A1 THR 247 HG23 -0.13 0.00 -0.04 -0.04 1.22 1.02 2qa0A1 TRP 248 H -0.71 0.64 0.41 -0.55 7.97 7.76 2qa0A1 TRP 248 HA -0.53 0.31 1.13 -0.75 4.62 4.78 2qa0A1 TRP 248 HB2 -0.56 0.01 -0.01 -0.04 3.23 2.63 2qa0A1 TRP 248 HB3 -0.70 0.01 -0.15 -0.04 3.23 2.35 2qa0A1 TRP 248 HD1 0.16 -0.00 -0.28 -0.04 7.22 7.06 2qa0A1 TRP 248 HE1 -0.04 0.28 -0.56 -0.04 10.20 9.83 2qa0A1 TRP 248 HE3 -0.10 0.04 -0.64 -0.04 7.59 6.84 2qa0A1 TRP 248 HZ2 0.06 0.01 -0.24 -0.04 7.44 7.23 2qa0A1 TRP 248 HZ3 -0.01 -0.03 -0.42 -0.04 7.13 6.63 2qa0A1 TRP 248 HH2 0.04 -0.02 -0.28 -0.04 7.19 6.89 2qa0A1 ALA 249 H -0.05 0.50 0.40 -0.55 8.40 8.71 2qa0A1 ALA 249 HA 0.10 0.26 1.03 -0.75 4.34 4.98 2qa0A1 ALA 249 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2qa0A1 LEU 250 H 0.27 0.74 0.31 -0.55 8.37 9.15 2qa0A1 LEU 250 HA -0.02 0.21 1.04 -0.75 4.35 4.82 2qa0A1 LEU 250 HB2 0.02 -0.01 -0.13 -0.04 1.64 1.48 2qa0A1 LEU 250 HB3 0.26 -0.11 0.08 -0.04 1.64 1.83 2qa0A1 LEU 250 HG -0.06 0.18 -0.19 -0.04 1.64 1.53 2qa0A1 LEU 250 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 2qa0A1 LEU 250 HD23 -0.08 -0.04 -0.21 -0.04 0.89 0.52 2qa0A1 PRO 251 HA -0.07 0.09 0.69 -0.51 4.44 4.65 2qa0A1 PRO 251 HB2 -0.31 0.06 0.10 -0.04 2.28 2.09 2qa0A1 PRO 251 HB3 -0.23 -0.02 0.06 -0.04 2.02 1.79 2qa0A1 PRO 251 HG2 -1.30 0.04 -0.28 -0.04 2.03 0.45 2qa0A1 PRO 251 HG3 -0.57 0.02 -0.02 -0.04 2.03 1.43 2qa0A1 PRO 251 HD2 -0.34 0.18 0.21 -0.04 3.68 3.68 2qa0A1 PRO 251 HD3 -0.19 0.12 0.09 -0.04 3.65 3.63 2qa0A1 THR 252 H -0.18 0.13 0.24 -0.55 8.28 7.91 2qa0A1 THR 252 HA -0.22 0.14 0.76 -0.75 4.39 4.32 2qa0A1 THR 252 HB -0.22 -0.07 0.23 -0.04 4.32 4.22 2qa0A1 THR 252 HG23 -0.78 -0.02 -0.09 -0.04 1.22 0.29 2qa0A1 TYR 253 H -0.10 0.32 0.23 -0.55 8.29 8.19 2qa0A1 TYR 253 HA -0.10 0.13 0.92 -0.75 4.56 4.76 2qa0A1 TYR 253 HB2 -0.09 0.15 0.02 -0.04 3.06 3.10 2qa0A1 TYR 253 HB3 -0.06 0.09 -0.01 -0.04 2.98 2.95 2qa0A1 TYR 253 HD2 -0.06 -0.03 -0.09 -0.04 7.15 6.93 2qa0A1 TYR 253 HE2 -0.08 0.04 -0.10 -0.04 6.85 6.67 2qa0A1 ASN 254 H 0.10 0.17 0.12 -0.55 8.53 8.37 2qa0A1 ASN 254 HA 0.01 0.02 0.27 -0.75 4.76 4.31 2qa0A1 ASN 254 HB2 -0.00 0.07 -0.65 -0.04 2.88 2.26 2qa0A1 ASN 254 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 2qa0A1 ASN 254 HD21 0.01 -0.12 -0.12 -0.04 7.03 6.76 2qa0A1 ASN 254 HD22 0.03 0.25 -0.22 -0.04 7.74 7.75 2qa0A1 ASN 255 H -0.11 0.09 -0.59 -0.55 8.53 7.37 2qa0A1 ASN 255 HA -0.21 0.01 0.20 -0.75 4.76 4.01 2qa0A1 ASN 255 HB2 0.02 0.21 0.09 -0.04 2.88 3.16 2qa0A1 ASN 255 HB3 0.04 0.01 0.16 -0.04 2.79 2.97 2qa0A1 ASN 255 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.85 2qa0A1 ASN 255 HD22 0.02 0.12 -0.36 -0.04 7.74 7.48 2qa0A1 HIS 256 H -0.29 0.38 -0.20 -0.55 8.41 7.75 2qa0A1 HIS 256 HA -0.15 0.03 0.32 -0.75 4.63 4.07 2qa0A1 HIS 256 HB2 -0.35 0.25 0.16 -0.04 3.26 3.27 2qa0A1 HIS 256 HB3 -0.33 -0.05 0.17 -0.04 3.20 2.95 2qa0A1 HIS 256 HD2 -0.52 0.06 -0.25 -0.04 6.97 6.22 2qa0A1 HIS 256 HE1 -0.16 0.06 -0.08 -0.04 7.75 7.52 2qa0A1 LEU 257 H 0.01 0.39 -0.65 -0.55 8.37 7.58 2qa0A1 LEU 257 HA 0.17 0.15 0.97 -0.75 4.35 4.90 2qa0A1 LEU 257 HB2 0.08 0.10 -0.03 -0.04 1.64 1.74 2qa0A1 LEU 257 HB3 0.14 -0.03 0.05 -0.04 1.64 1.76 2qa0A1 LEU 257 HG 0.10 0.27 -0.11 -0.04 1.64 1.85 2qa0A1 LEU 257 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 2qa0A1 LEU 257 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 2qa0A1 TYR 258 H 0.36 0.16 0.21 -0.55 8.29 8.47 2qa0A1 TYR 258 HA 0.20 0.28 0.96 -0.75 4.56 5.25 2qa0A1 TYR 258 HB2 0.26 -0.05 0.16 -0.04 3.06 3.38 2qa0A1 TYR 258 HB3 0.35 0.01 0.01 -0.04 2.98 3.31 2qa0A1 TYR 258 HD2 0.28 0.05 0.01 -0.04 7.15 7.45 2qa0A1 TYR 258 HE2 0.27 0.05 0.03 -0.04 6.85 7.16 2qa0A1 LYS 259 H 0.20 0.61 0.32 -0.55 8.42 8.99 2qa0A1 LYS 259 HA 0.14 0.16 1.08 -0.75 4.32 4.95 2qa0A1 LYS 259 HB2 0.03 -0.05 0.03 -0.04 1.87 1.84 2qa0A1 LYS 259 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 2qa0A1 LYS 259 HG2 0.06 0.02 -0.07 -0.04 1.46 1.43 2qa0A1 LYS 259 HG3 0.08 -0.01 -0.59 -0.04 1.46 0.90 2qa0A1 LYS 259 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 2qa0A1 LYS 259 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2qa0A1 LYS 259 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 2qa0A1 LYS 259 HE3 0.04 0.16 -0.10 -0.04 2.99 3.05 2qa0A1 GLN 260 H 0.03 0.12 0.18 -0.55 8.47 8.26 2qa0A1 GLN 260 HA -0.64 0.21 0.74 -0.75 4.36 3.91 2qa0A1 GLN 260 HB2 -0.06 -0.02 0.14 -0.04 2.15 2.17 2qa0A1 GLN 260 HB3 -0.10 -0.05 0.19 -0.04 2.02 2.01 2qa0A1 GLN 260 HG2 -0.53 0.03 -0.28 -0.04 2.40 1.58 2qa0A1 GLN 260 HG3 -0.93 0.07 0.06 -0.04 2.39 1.55 2qa0A1 GLN 260 HE21 0.15 -0.04 0.00 -0.04 6.97 7.04 2qa0A1 GLN 260 HE22 0.13 0.01 0.01 -0.04 7.69 7.81 2qa0A1 ILE 261 H -0.57 0.64 0.33 -0.55 8.25 8.10 2qa0A1 ILE 261 HA -0.16 0.14 0.89 -0.75 4.18 4.29 2qa0A1 ILE 261 HB 0.01 0.02 -0.06 -0.04 1.89 1.82 2qa0A1 ILE 261 HG12 -0.26 0.01 -0.34 -0.04 1.49 0.86 2qa0A1 ILE 261 HG13 -0.09 -0.04 -0.28 -0.04 1.21 0.76 2qa0A1 ILE 261 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.64 2qa0A1 ILE 261 HD13 -0.15 0.01 -0.23 -0.04 0.88 0.48 2qa0A1 SER 262 H -0.14 0.26 0.20 -0.55 8.46 8.23 2qa0A1 SER 262 HA -0.29 0.28 0.78 -0.75 4.49 4.51 2qa0A1 SER 262 HB2 -0.25 0.03 -0.20 -0.04 3.95 3.49 2qa0A1 SER 262 HB3 -0.13 -0.09 -0.02 -0.04 3.93 3.64 2qa0A1 ASN 263 H -0.50 0.61 0.26 -0.55 8.53 8.35 2qa0A1 ASN 263 HA -0.28 0.00 0.66 -0.75 4.76 4.39 2qa0A1 ASN 263 HB2 -0.82 0.02 -0.15 -0.04 2.88 1.89 2qa0A1 ASN 263 HB3 -1.01 0.07 0.12 -0.04 2.79 1.93 2qa0A1 ASN 263 HD21 -0.05 -0.11 -0.06 -0.04 7.03 6.77 2qa0A1 ASN 263 HD22 -0.02 0.20 -0.04 -0.04 7.74 7.84 2qa0A1 GLY 264 H -0.13 0.06 0.05 -0.55 8.43 7.87 2qa0A1 GLY 264 HA2 -0.07 0.23 0.59 -0.51 4.01 4.24 2qa0A1 GLY 264 HA3 -0.06 -0.12 0.34 -0.51 4.01 3.66 2qa0A1 THR 265 H -0.03 0.03 0.10 -0.55 8.28 7.83 2qa0A1 THR 265 HA -0.03 0.53 0.70 -0.75 4.39 4.84 2qa0A1 THR 265 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 2qa0A1 THR 265 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2qa0A1 SER 266 H -0.04 -0.09 -0.27 -0.55 8.46 7.51 2qa0A1 SER 266 HA -0.02 0.15 0.48 -0.75 4.49 4.35 2qa0A1 SER 266 HB2 -0.03 -0.03 0.01 -0.04 3.95 3.86 2qa0A1 SER 266 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.91 2qa0A1 GLY 267 H -0.02 0.06 0.12 -0.55 8.43 8.05 2qa0A1 GLY 267 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 2qa0A1 GLY 267 HA3 -0.02 -0.04 0.42 -0.51 4.01 3.86 2qa0A1 GLY 268 H -0.03 0.04 0.20 -0.55 8.43 8.09 2qa0A1 GLY 268 HA2 -0.02 0.20 0.75 -0.51 4.01 4.43 2qa0A1 GLY 268 HA3 -0.03 -0.05 0.29 -0.51 4.01 3.71 2qa0A1 ALA 269 H -0.04 0.12 0.01 -0.55 8.40 7.95 2qa0A1 ALA 269 HA -0.05 -0.08 0.39 -0.75 4.34 3.84 2qa0A1 ALA 269 HB3 -0.05 0.02 0.04 -0.04 1.41 1.37 2qa0A1 THR 270 H -0.07 0.04 0.21 -0.55 8.28 7.90 2qa0A1 THR 270 HA -0.03 0.14 0.51 -0.75 4.39 4.26 2qa0A1 THR 270 HB -0.08 0.09 0.15 -0.04 4.32 4.44 2qa0A1 THR 270 HG23 -0.16 -0.01 0.02 -0.04 1.22 1.03 2qa0A1 ASN 271 H 0.01 0.15 0.19 -0.55 8.53 8.33 2qa0A1 ASN 271 HA 0.01 0.10 0.42 -0.75 4.76 4.53 2qa0A1 ASN 271 HB2 0.02 0.01 0.14 -0.04 2.88 3.01 2qa0A1 ASN 271 HB3 0.05 -0.00 0.14 -0.04 2.79 2.94 2qa0A1 ASN 271 HD21 0.05 0.02 -0.22 -0.04 7.03 6.84 2qa0A1 ASN 271 HD22 0.07 0.04 -0.07 -0.04 7.74 7.75 2qa0A1 ASP 272 H 0.03 0.03 -0.11 -0.55 8.40 7.80 2qa0A1 ASP 272 HA 0.08 0.04 0.46 -0.75 4.63 4.45 2qa0A1 ASP 272 HB2 -0.04 -0.04 0.02 -0.04 2.71 2.62 2qa0A1 ASP 272 HB3 0.13 0.30 0.20 -0.04 2.70 3.28 2qa0A1 ASN 273 H -0.01 0.21 -0.72 -0.55 8.53 7.47 2qa0A1 ASN 273 HA 0.05 0.28 0.96 -0.75 4.76 5.29 2qa0A1 ASN 273 HB2 -0.03 0.01 -0.02 -0.04 2.88 2.79 2qa0A1 ASN 273 HB3 0.03 -0.01 0.11 -0.04 2.79 2.88 2qa0A1 ASN 273 HD21 -0.09 -0.04 -0.08 -0.04 7.03 6.78 2qa0A1 ASN 273 HD22 0.00 0.13 -0.02 -0.04 7.74 7.82 2qa0A1 THR 274 H 0.03 0.28 -0.15 -0.55 8.28 7.89 2qa0A1 THR 274 HA -0.08 0.19 0.42 -0.75 4.39 4.17 2qa0A1 THR 274 HB -0.02 0.17 0.14 -0.04 4.32 4.58 2qa0A1 THR 274 HG23 -0.01 -0.05 -0.05 -0.04 1.22 1.07 2qa0A1 TYR 275 H -0.18 0.47 0.37 -0.55 8.29 8.40 2qa0A1 TYR 275 HA 0.07 0.04 0.38 -0.75 4.56 4.29 2qa0A1 TYR 275 HB2 0.02 -0.05 0.05 -0.04 3.06 3.04 2qa0A1 TYR 275 HB3 0.02 0.28 -0.23 -0.04 2.98 3.02 2qa0A1 TYR 275 HD2 -0.05 0.14 -0.46 -0.04 7.15 6.74 2qa0A1 TYR 275 HE2 -0.09 -0.04 -0.30 -0.04 6.85 6.38 2qa0A1 PHE 276 H 0.32 0.34 0.13 -0.55 8.34 8.58 2qa0A1 PHE 276 HA 0.02 0.19 0.89 -0.75 4.62 4.97 2qa0A1 PHE 276 HB2 -0.01 -0.00 -0.33 -0.04 3.15 2.77 2qa0A1 PHE 276 HB3 0.04 0.11 -0.10 -0.04 3.06 3.07 2qa0A1 PHE 276 HD2 -0.03 0.05 -0.27 -0.04 7.28 7.00 2qa0A1 PHE 276 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 2qa0A1 PHE 276 HZ -0.08 -0.04 -0.02 -0.04 7.32 7.14 2qa0A1 GLY 277 H -0.73 0.67 0.37 -0.55 8.43 8.19 2qa0A1 GLY 277 HA2 -0.06 -0.01 0.55 -0.51 4.01 3.98 2qa0A1 GLY 277 HA3 -0.18 0.22 0.65 -0.51 4.01 4.19 2qa0A1 TYR 278 H -0.49 0.59 0.41 -0.55 8.29 8.26 2qa0A1 TYR 278 HA -0.19 0.22 1.07 -0.75 4.56 4.91 2qa0A1 TYR 278 HB2 -0.46 -0.06 0.04 -0.04 3.06 2.54 2qa0A1 TYR 278 HB3 0.12 0.07 0.02 -0.04 2.98 3.15 2qa0A1 TYR 278 HD2 0.05 -0.01 -0.25 -0.04 7.15 6.90 2qa0A1 TYR 278 HE2 0.11 0.02 -0.11 -0.04 6.85 6.83 2qa0A1 SER 279 H 0.02 0.58 0.38 -0.55 8.46 8.89 2qa0A1 SER 279 HA -0.11 0.14 0.97 -0.75 4.49 4.74 2qa0A1 SER 279 HB2 -0.07 0.07 0.05 -0.04 3.95 3.97 2qa0A1 SER 279 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.84 2qa0A1 THR 280 H -0.02 0.63 0.37 -0.55 8.28 8.71 2qa0A1 THR 280 HA -0.27 0.20 1.10 -0.75 4.39 4.66 2qa0A1 THR 280 HB -0.06 -0.06 0.11 -0.04 4.32 4.27 2qa0A1 THR 280 HG23 0.43 0.00 -0.17 -0.04 1.22 1.44 2qa0A1 PRO 281 HA -0.01 0.10 0.34 -0.51 4.44 4.37 2qa0A1 PRO 281 HB2 -0.21 -0.01 -0.05 -0.04 2.28 1.97 2qa0A1 PRO 281 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.82 2qa0A1 PRO 281 HG2 -0.09 0.03 -0.19 -0.04 2.03 1.73 2qa0A1 PRO 281 HG3 -0.15 0.19 -0.62 -0.04 2.03 1.40 2qa0A1 PRO 281 HD2 -0.23 0.00 0.06 -0.04 3.68 3.48 2qa0A1 PRO 281 HD3 -1.30 0.08 0.12 -0.04 3.65 2.50 2qa0A1 TRP 282 H 0.34 -0.02 -0.56 -0.55 7.97 7.18 2qa0A1 TRP 282 HA 0.04 0.21 0.93 -0.75 4.62 5.05 2qa0A1 TRP 282 HB2 0.05 -0.08 -0.01 -0.04 3.23 3.15 2qa0A1 TRP 282 HB3 -0.04 0.16 0.04 -0.04 3.23 3.34 2qa0A1 TRP 282 HD1 -0.06 -0.05 -0.08 -0.04 7.22 6.99 2qa0A1 TRP 282 HE1 0.24 -0.08 -0.17 -0.04 10.20 10.14 2qa0A1 TRP 282 HE3 -0.07 0.02 -0.42 -0.04 7.59 7.08 2qa0A1 TRP 282 HZ2 0.15 -0.01 -0.31 -0.04 7.44 7.22 2qa0A1 TRP 282 HZ3 0.10 0.11 -0.48 -0.04 7.13 6.82 2qa0A1 TRP 282 HH2 0.20 0.01 -0.28 -0.04 7.19 7.08 2qa0A1 GLY 283 H 0.20 0.90 0.49 -0.55 8.43 9.47 2qa0A1 GLY 283 HA2 0.06 0.25 1.04 -0.51 4.01 4.85 2qa0A1 GLY 283 HA3 0.02 0.01 0.37 -0.51 4.01 3.90 2qa0A1 TYR 284 H -0.37 0.48 0.20 -0.55 8.29 8.04 2qa0A1 TYR 284 HA -0.15 0.20 0.81 -0.75 4.56 4.66 2qa0A1 TYR 284 HB2 -0.16 -0.03 -0.01 -0.04 3.06 2.82 2qa0A1 TYR 284 HB3 -0.15 -0.01 -0.31 -0.04 2.98 2.48 2qa0A1 TYR 284 HD2 -0.00 0.03 -0.50 -0.04 7.15 6.64 2qa0A1 TYR 284 HE2 -0.06 0.09 -0.30 -0.04 6.85 6.55 2qa0A1 PHE 285 H 0.20 0.47 0.27 -0.55 8.34 8.73 2qa0A1 PHE 285 HA 0.07 0.20 0.85 -0.75 4.62 4.99 2qa0A1 PHE 285 HB2 0.03 -0.04 0.08 -0.04 3.15 3.18 2qa0A1 PHE 285 HB3 0.32 -0.01 -0.09 -0.04 3.06 3.24 2qa0A1 PHE 285 HD2 0.14 0.03 -0.12 -0.04 7.28 7.29 2qa0A1 PHE 285 HE2 -0.36 -0.00 -0.19 -0.04 7.38 6.78 2qa0A1 PHE 285 HZ -1.90 -0.02 -0.21 -0.04 7.32 5.16 2qa0A1 ASP 286 H 0.24 0.35 0.14 -0.55 8.40 8.59 2qa0A1 ASP 286 HA -0.06 0.07 0.75 -0.75 4.63 4.64 2qa0A1 ASP 286 HB2 0.25 0.08 -0.32 -0.04 2.71 2.69 2qa0A1 ASP 286 HB3 0.07 0.13 -0.14 -0.04 2.70 2.72 2qa0A1 PHE 287 H -0.45 0.17 0.02 -0.55 8.34 7.52 2qa0A1 PHE 287 HA 0.08 0.16 0.68 -0.75 4.62 4.78 2qa0A1 PHE 287 HB2 0.22 0.05 0.13 -0.04 3.15 3.51 2qa0A1 PHE 287 HB3 0.20 0.08 -0.05 -0.04 3.06 3.24 2qa0A1 PHE 287 HD2 0.55 -0.01 -0.22 -0.04 7.28 7.57 2qa0A1 PHE 287 HE2 0.22 -0.00 -0.15 -0.04 7.38 7.41 2qa0A1 PHE 287 HZ 0.09 0.01 -0.14 -0.04 7.32 7.24 2qa0A1 ASN 288 H -0.17 0.11 -0.07 -0.55 8.53 7.86 2qa0A1 ASN 288 HA -0.60 0.09 0.58 -0.75 4.76 4.08 2qa0A1 ASN 288 HB2 -0.82 -0.01 0.15 -0.04 2.88 2.16 2qa0A1 ASN 288 HB3 -0.43 0.03 0.28 -0.04 2.79 2.63 2qa0A1 ASN 288 HD21 -0.86 0.82 0.26 -0.04 7.03 7.21 2qa0A1 ASN 288 HD22 -0.59 -0.30 0.20 -0.04 7.74 7.02 2qa0A1 ARG 289 H 0.08 0.53 -0.19 -0.55 8.46 8.32 2qa0A1 ARG 289 HA -0.10 0.36 0.43 -0.75 4.34 4.27 2qa0A1 ARG 289 HB2 0.02 -0.11 -0.42 -0.04 1.90 1.36 2qa0A1 ARG 289 HB3 -0.20 -0.06 -0.18 -0.04 1.80 1.32 2qa0A1 ARG 289 HG2 -0.16 0.00 -0.20 -0.04 1.67 1.27 2qa0A1 ARG 289 HG3 -0.06 0.17 -0.01 -0.04 1.67 1.73 2qa0A1 ARG 289 HD2 0.03 0.01 -0.16 -0.04 3.22 3.07 2qa0A1 ARG 289 HD3 0.13 -0.03 -0.20 -0.04 3.22 3.09 2qa0A1 PHE 290 H 0.06 0.58 0.07 -0.55 8.34 8.50 2qa0A1 PHE 290 HA 0.44 -0.02 0.35 -0.75 4.62 4.64 2qa0A1 PHE 290 HB2 -0.40 0.23 0.15 -0.04 3.15 3.09 2qa0A1 PHE 290 HB3 -0.28 -0.10 0.01 -0.04 3.06 2.65 2qa0A1 PHE 290 HD2 0.20 0.07 -0.10 -0.04 7.28 7.41 2qa0A1 PHE 290 HE2 0.39 0.08 -0.06 -0.04 7.38 7.75 2qa0A1 PHE 290 HZ 0.71 0.02 -0.02 -0.04 7.32 7.99 2qa0A1 HIS 291 H -0.21 0.29 -0.05 -0.55 8.41 7.89 2qa0A1 HIS 291 HA 0.06 0.15 0.47 -0.75 4.63 4.56 2qa0A1 HIS 291 HB2 0.04 -0.02 0.12 -0.04 3.26 3.35 2qa0A1 HIS 291 HB3 -0.09 -0.06 -0.04 -0.04 3.20 2.97 2qa0A1 HIS 291 HD2 -0.02 -0.10 -0.06 -0.04 6.97 6.75 2qa0A1 HIS 291 HE1 0.01 0.05 -0.17 -0.04 7.75 7.59 2qa0A1 CYS 292 H 0.17 0.45 -0.64 -0.55 8.50 7.94 2qa0A1 CYS 292 HA -0.02 0.20 0.30 -0.75 4.58 4.30 2qa0A1 CYS 292 HB2 -0.47 0.11 0.04 -0.04 2.97 2.61 2qa0A1 CYS 292 HB3 -0.26 -0.09 0.04 -0.04 2.97 2.62 2qa0A1 HIS 293 H 0.17 0.42 -0.16 -0.55 8.41 8.29 2qa0A1 HIS 293 HA 0.05 0.19 0.90 -0.75 4.63 5.03 2qa0A1 HIS 293 HB2 0.16 0.02 0.03 -0.04 3.26 3.43 2qa0A1 HIS 293 HB3 0.07 -0.11 -0.01 -0.04 3.20 3.10 2qa0A1 HIS 293 HD2 0.45 -0.02 -0.04 -0.04 6.97 7.31 2qa0A1 HIS 293 HE1 -0.10 -0.07 -0.10 -0.04 7.75 7.44 2qa0A1 PHE 294 H 0.45 0.50 0.21 -0.55 8.34 8.95 2qa0A1 PHE 294 HA 0.15 0.11 0.98 -0.75 4.62 5.11 2qa0A1 PHE 294 HB2 0.24 0.02 0.02 -0.04 3.15 3.39 2qa0A1 PHE 294 HB3 0.28 -0.05 -0.09 -0.04 3.06 3.15 2qa0A1 PHE 294 HD2 0.20 0.05 -0.08 -0.04 7.28 7.40 2qa0A1 PHE 294 HE2 -0.78 -0.01 -0.11 -0.04 7.38 6.45 2qa0A1 PHE 294 HZ -1.90 -0.01 -0.12 -0.04 7.32 5.24 2qa0A1 SER 295 H 0.24 0.04 0.15 -0.55 8.46 8.34 2qa0A1 SER 295 HA 0.13 0.30 0.54 -0.75 4.49 4.71 2qa0A1 SER 295 HB2 0.12 0.07 0.17 -0.04 3.95 4.28 2qa0A1 SER 295 HB3 0.13 0.13 0.12 -0.04 3.93 4.27 2qa0A1 PRO 296 HA -0.14 0.10 0.42 -0.51 4.44 4.30 2qa0A1 PRO 296 HB2 -0.11 0.01 0.12 -0.04 2.28 2.26 2qa0A1 PRO 296 HB3 -0.81 0.04 0.08 -0.04 2.02 1.28 2qa0A1 PRO 296 HG2 0.24 0.13 0.14 -0.04 2.03 2.49 2qa0A1 PRO 296 HG3 0.00 0.06 0.09 -0.04 2.03 2.13 2qa0A1 PRO 296 HD2 0.13 0.08 0.24 -0.04 3.68 4.10 2qa0A1 PRO 296 HD3 0.15 0.26 0.23 -0.04 3.65 4.24 2qa0A1 ARG 297 H 0.06 0.18 -0.11 -0.55 8.46 8.04 2qa0A1 ARG 297 HA 0.01 0.11 0.37 -0.75 4.34 4.07 2qa0A1 ARG 297 HB2 0.05 0.06 0.09 -0.04 1.90 2.05 2qa0A1 ARG 297 HB3 0.08 -0.02 0.07 -0.04 1.80 1.89 2qa0A1 ARG 297 HG2 0.02 0.03 -0.02 -0.04 1.67 1.67 2qa0A1 ARG 297 HG3 0.02 0.00 -0.24 -0.04 1.67 1.41 2qa0A1 ARG 297 HD2 -0.03 -0.05 0.10 -0.04 3.22 3.20 2qa0A1 ARG 297 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2qa0A1 ASP 298 H 0.18 0.07 -0.31 -0.55 8.40 7.80 2qa0A1 ASP 298 HA 0.27 0.07 0.40 -0.75 4.63 4.61 2qa0A1 ASP 298 HB2 0.37 -0.06 0.15 -0.04 2.71 3.14 2qa0A1 ASP 298 HB3 0.65 0.06 -0.03 -0.04 2.70 3.34 2qa0A1 TRP 299 H 0.31 0.59 -0.26 -0.55 7.97 8.06 2qa0A1 TRP 299 HA -0.34 0.02 0.37 -0.75 4.62 3.92 2qa0A1 TRP 299 HB2 -0.12 0.08 -0.01 -0.04 3.23 3.14 2qa0A1 TRP 299 HB3 -0.23 0.14 0.09 -0.04 3.23 3.19 2qa0A1 TRP 299 HD1 -0.35 -0.03 -0.12 -0.04 7.22 6.69 2qa0A1 TRP 299 HE1 -0.18 0.34 -0.10 -0.04 10.20 10.21 2qa0A1 TRP 299 HE3 -0.98 -0.01 -0.07 -0.04 7.59 6.49 2qa0A1 TRP 299 HZ2 -0.37 0.08 -0.31 -0.04 7.44 6.79 2qa0A1 TRP 299 HZ3 -1.23 0.00 -0.11 -0.04 7.13 5.76 2qa0A1 TRP 299 HH2 -1.33 0.01 -0.26 -0.04 7.19 5.56 2qa0A1 GLN 300 H 0.02 0.43 -0.29 -0.55 8.47 8.07 2qa0A1 GLN 300 HA -0.22 0.00 0.37 -0.75 4.36 3.76 2qa0A1 GLN 300 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 2qa0A1 GLN 300 HB3 -0.05 0.14 0.16 -0.04 2.02 2.23 2qa0A1 GLN 300 HG2 -0.09 -0.01 -0.22 -0.04 2.40 2.05 2qa0A1 GLN 300 HG3 0.02 0.01 0.00 -0.04 2.39 2.37 2qa0A1 GLN 300 HE21 0.04 -0.16 -0.00 -0.04 6.97 6.81 2qa0A1 GLN 300 HE22 0.10 0.47 -0.02 -0.04 7.69 8.19 2qa0A1 ARG 301 H -0.11 0.46 -0.14 -0.55 8.46 8.11 2qa0A1 ARG 301 HA -0.29 0.01 0.39 -0.75 4.34 3.69 2qa0A1 ARG 301 HB2 -0.37 0.09 0.17 -0.04 1.90 1.75 2qa0A1 ARG 301 HB3 -1.05 -0.04 -0.00 -0.04 1.80 0.67 2qa0A1 ARG 301 HG2 -0.33 -0.02 0.02 -0.04 1.67 1.30 2qa0A1 ARG 301 HG3 -0.20 0.14 0.01 -0.04 1.67 1.58 2qa0A1 ARG 301 HD2 -0.93 -0.00 -0.02 -0.04 3.22 2.23 2qa0A1 ARG 301 HD3 -0.32 -0.02 -0.02 -0.04 3.22 2.81 2qa0A1 LEU 302 H -0.16 0.45 -0.30 -0.55 8.37 7.82 2qa0A1 LEU 302 HA 0.00 0.01 0.40 -0.75 4.35 4.00 2qa0A1 LEU 302 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.55 2qa0A1 LEU 302 HB3 -0.74 0.14 0.21 -0.04 1.64 1.21 2qa0A1 LEU 302 HG -0.76 0.06 -0.29 -0.04 1.64 0.60 2qa0A1 LEU 302 HD13 -0.26 -0.02 -0.07 -0.04 0.93 0.53 2qa0A1 LEU 302 HD23 -2.16 -0.02 -0.08 -0.04 0.89 -1.41 2qa0A1 ILE 303 H -0.58 0.61 0.09 -0.55 8.25 7.83 2qa0A1 ILE 303 HA -0.22 0.15 0.51 -0.75 4.18 3.88 2qa0A1 ILE 303 HB -0.06 -0.04 0.09 -0.04 1.89 1.84 2qa0A1 ILE 303 HG12 -0.44 0.18 0.18 -0.04 1.49 1.37 2qa0A1 ILE 303 HG13 -0.32 -0.05 -0.19 -0.04 1.21 0.62 2qa0A1 ILE 303 HG23 -1.02 0.08 0.13 -0.04 0.93 0.07 2qa0A1 ILE 303 HD13 -0.27 -0.04 -0.12 -0.04 0.88 0.41 2qa0A1 ASN 304 H -0.21 0.49 -0.25 -0.55 8.53 8.02 2qa0A1 ASN 304 HA -0.06 0.07 0.74 -0.75 4.76 4.76 2qa0A1 ASN 304 HB2 -0.16 0.20 0.12 -0.04 2.88 3.00 2qa0A1 ASN 304 HB3 -0.11 -0.06 0.10 -0.04 2.79 2.68 2qa0A1 ASN 304 HD21 -0.10 0.33 0.10 -0.04 7.03 7.32 2qa0A1 ASN 304 HD22 -0.11 -0.03 0.00 -0.04 7.74 7.57 2qa0A1 ASN 305 H -0.12 0.31 -0.25 -0.55 8.53 7.92 2qa0A1 ASN 305 HA -0.12 0.18 1.07 -0.75 4.76 5.14 2qa0A1 ASN 305 HB2 -0.15 0.14 0.08 -0.04 2.88 2.91 2qa0A1 ASN 305 HB3 -0.14 -0.10 0.17 -0.04 2.79 2.68 2qa0A1 ASN 305 HD21 -0.20 -0.11 -0.04 -0.04 7.03 6.64 2qa0A1 ASN 305 HD22 -0.25 0.69 0.16 -0.04 7.74 8.30 2qa0A1 ASN 306 H -0.04 0.36 0.16 -0.55 8.53 8.46 2qa0A1 ASN 306 HA -0.08 0.05 1.21 -0.75 4.76 5.18 2qa0A1 ASN 306 HB2 0.06 0.11 0.14 -0.04 2.88 3.15 2qa0A1 ASN 306 HB3 0.08 0.03 0.13 -0.04 2.79 2.99 2qa0A1 ASN 306 HD21 0.09 -0.05 -0.06 -0.04 7.03 6.97 2qa0A1 ASN 306 HD22 -0.00 0.38 0.19 -0.04 7.74 8.27 2qa0A1 TRP 307 H 0.08 0.30 0.17 -0.55 7.97 7.97 2qa0A1 TRP 307 HA 0.06 0.19 0.47 -0.75 4.62 4.59 2qa0A1 TRP 307 HB2 -0.10 0.13 -0.04 -0.04 3.23 3.17 2qa0A1 TRP 307 HB3 -0.10 -0.04 -0.04 -0.04 3.23 3.01 2qa0A1 TRP 307 HD1 0.01 0.15 -0.14 -0.04 7.22 7.20 2qa0A1 TRP 307 HE1 -0.06 0.15 -0.03 -0.04 10.20 10.22 2qa0A1 TRP 307 HE3 -0.14 0.14 -0.01 -0.04 7.59 7.55 2qa0A1 TRP 307 HZ2 -0.07 0.04 0.09 -0.04 7.44 7.46 2qa0A1 TRP 307 HZ3 -0.09 0.08 0.00 -0.04 7.13 7.08 2qa0A1 TRP 307 HH2 -0.07 0.07 -0.19 -0.04 7.19 6.96 2qa0A1 GLY 308 H 0.14 0.23 -0.05 -0.55 8.43 8.20 2qa0A1 GLY 308 HA2 0.14 0.15 0.51 -0.51 4.01 4.31 2qa0A1 GLY 308 HA3 0.07 0.03 0.36 -0.51 4.01 3.97 2qa0A1 PHE 309 H 0.09 0.30 0.35 -0.55 8.34 8.52 2qa0A1 PHE 309 HA 0.45 0.32 0.69 -0.75 4.62 5.33 2qa0A1 PHE 309 HB2 0.27 -0.02 0.06 -0.04 3.15 3.43 2qa0A1 PHE 309 HB3 0.13 0.10 -0.11 -0.04 3.06 3.13 2qa0A1 PHE 309 HD2 0.22 0.02 -0.33 -0.04 7.28 7.15 2qa0A1 PHE 309 HE2 0.10 0.02 -0.13 -0.04 7.38 7.32 2qa0A1 PHE 309 HZ -0.46 -0.01 -0.13 -0.04 7.32 6.68 2qa0A1 ARG 310 H 0.62 0.41 0.32 -0.55 8.46 9.26 2qa0A1 ARG 310 HA 0.21 0.09 0.51 -0.75 4.34 4.38 2qa0A1 ARG 310 HB2 -0.25 0.12 0.06 -0.04 1.90 1.79 2qa0A1 ARG 310 HB3 0.11 0.06 -0.13 -0.04 1.80 1.80 2qa0A1 ARG 310 HG2 -0.00 -0.09 -0.09 -0.04 1.67 1.45 2qa0A1 ARG 310 HG3 -0.13 0.03 -0.27 -0.04 1.67 1.27 2qa0A1 ARG 310 HD2 -0.31 0.14 -0.05 -0.04 3.22 2.95 2qa0A1 ARG 310 HD3 -0.81 -0.06 -0.27 -0.04 3.22 2.04 2qa0A1 PRO 311 HA -0.83 0.08 0.64 -0.51 4.44 3.82 2qa0A1 PRO 311 HB2 -2.86 0.01 -0.05 -0.04 2.28 -0.65 2qa0A1 PRO 311 HB3 -1.35 -0.00 0.05 -0.04 2.02 0.67 2qa0A1 PRO 311 HG2 -0.99 0.09 0.07 -0.04 2.03 1.16 2qa0A1 PRO 311 HG3 -0.93 0.03 0.02 -0.04 2.03 1.11 2qa0A1 PRO 311 HD2 -1.23 0.17 0.22 -0.04 3.68 2.80 2qa0A1 PRO 311 HD3 -0.63 0.10 0.13 -0.04 3.65 3.21 2qa0A1 LYS 312 H -0.46 0.52 0.47 -0.55 8.42 8.39 2qa0A1 LYS 312 HA -0.10 0.26 1.02 -0.75 4.32 4.75 2qa0A1 LYS 312 HB2 -0.11 -0.01 0.14 -0.04 1.87 1.84 2qa0A1 LYS 312 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.67 2qa0A1 LYS 312 HG2 -0.05 -0.00 -0.10 -0.04 1.46 1.26 2qa0A1 LYS 312 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.20 2qa0A1 LYS 312 HD2 -0.09 0.18 -0.11 -0.04 1.69 1.63 2qa0A1 LYS 312 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.50 2qa0A1 LYS 312 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2qa0A1 LYS 312 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 2qa0A1 ARG 313 H -0.12 0.25 0.45 -0.55 8.46 8.49 2qa0A1 ARG 313 HA 0.05 0.10 0.76 -0.75 4.34 4.49 2qa0A1 ARG 313 HB2 -0.09 0.15 0.29 -0.04 1.90 2.20 2qa0A1 ARG 313 HB3 -0.07 0.07 -0.10 -0.04 1.80 1.65 2qa0A1 ARG 313 HG2 -0.09 -0.12 0.03 -0.04 1.67 1.45 2qa0A1 ARG 313 HG3 -0.09 0.02 -0.20 -0.04 1.67 1.36 2qa0A1 ARG 313 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.01 2qa0A1 ARG 313 HD3 -0.08 0.04 -0.04 -0.04 3.22 3.10 2qa0A1 LEU 314 H -0.03 0.67 0.46 -0.55 8.37 8.92 2qa0A1 LEU 314 HA -0.12 0.27 1.01 -0.75 4.35 4.75 2qa0A1 LEU 314 HB2 -0.14 0.12 0.16 -0.04 1.64 1.74 2qa0A1 LEU 314 HB3 0.04 -0.06 -0.13 -0.04 1.64 1.44 2qa0A1 LEU 314 HG 0.06 -0.06 -0.06 -0.04 1.64 1.54 2qa0A1 LEU 314 HD13 -0.23 0.01 -0.48 -0.04 0.93 0.18 2qa0A1 LEU 314 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 2qa0A1 SER 315 H -0.18 0.55 0.47 -0.55 8.46 8.76 2qa0A1 SER 315 HA -0.26 0.25 1.09 -0.75 4.49 4.82 2qa0A1 SER 315 HB2 -0.18 -0.06 0.06 -0.04 3.95 3.72 2qa0A1 SER 315 HB3 -0.19 0.04 0.07 -0.04 3.93 3.81 2qa0A1 PHE 316 H -0.38 0.58 0.41 -0.55 8.34 8.40 2qa0A1 PHE 316 HA -0.25 0.38 1.15 -0.75 4.62 5.15 2qa0A1 PHE 316 HB2 -0.47 -0.01 -0.10 -0.04 3.15 2.53 2qa0A1 PHE 316 HB3 -0.98 -0.08 0.06 -0.04 3.06 2.02 2qa0A1 PHE 316 HD2 0.17 -0.05 -0.18 -0.04 7.28 7.17 2qa0A1 PHE 316 HE2 0.13 -0.03 -0.19 -0.04 7.38 7.25 2qa0A1 PHE 316 HZ -1.13 -0.01 -0.14 -0.04 7.32 6.00 2qa0A1 LYS 317 H -0.90 0.54 0.40 -0.55 8.42 7.90 2qa0A1 LYS 317 HA -0.12 0.27 0.99 -0.75 4.32 4.71 2qa0A1 LYS 317 HB2 -0.18 -0.01 -0.19 -0.04 1.87 1.45 2qa0A1 LYS 317 HB3 -0.11 -0.08 0.03 -0.04 1.79 1.59 2qa0A1 LYS 317 HG2 0.22 -0.02 -0.23 -0.04 1.46 1.38 2qa0A1 LYS 317 HG3 -0.04 0.15 0.13 -0.04 1.46 1.67 2qa0A1 LYS 317 HD2 -0.22 -0.03 -0.05 -0.04 1.69 1.34 2qa0A1 LYS 317 HD3 -0.56 -0.06 -0.09 -0.04 1.68 0.93 2qa0A1 LYS 317 HE2 -0.30 -0.00 -0.05 -0.04 2.99 2.60 2qa0A1 LYS 317 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 2qa0A1 LEU 318 H 0.21 0.70 0.37 -0.55 8.37 9.10 2qa0A1 LEU 318 HA 0.06 0.29 1.00 -0.75 4.35 4.95 2qa0A1 LEU 318 HB2 0.42 -0.09 0.10 -0.04 1.64 2.04 2qa0A1 LEU 318 HB3 0.27 0.02 -0.08 -0.04 1.64 1.82 2qa0A1 LEU 318 HG 0.16 -0.05 -0.22 -0.04 1.64 1.49 2qa0A1 LEU 318 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 2qa0A1 LEU 318 HD23 -0.35 0.03 -0.02 -0.04 0.89 0.51 2qa0A1 PHE 319 H -0.17 0.60 0.23 -0.55 8.34 8.44 2qa0A1 PHE 319 HA 0.11 0.18 0.70 -0.75 4.62 4.86 2qa0A1 PHE 319 HB2 0.04 -0.19 -0.18 -0.04 3.15 2.77 2qa0A1 PHE 319 HB3 0.04 0.16 -0.20 -0.04 3.06 3.02 2qa0A1 PHE 319 HD2 -0.01 -0.08 -0.50 -0.04 7.28 6.65 2qa0A1 PHE 319 HE2 -0.08 -0.00 -0.42 -0.04 7.38 6.84 2qa0A1 PHE 319 HZ -0.20 0.01 -0.20 -0.04 7.32 6.89 2qa0A1 ASN 320 H 0.24 0.13 0.13 -0.55 8.53 8.48 2qa0A1 ASN 320 HA 0.07 0.03 0.39 -0.75 4.76 4.49 2qa0A1 ASN 320 HB2 -0.13 0.05 -0.07 -0.04 2.88 2.68 2qa0A1 ASN 320 HB3 -0.03 0.04 0.22 -0.04 2.79 2.98 2qa0A1 ASN 320 HD21 0.28 0.25 0.05 -0.04 7.03 7.57 2qa0A1 ASN 320 HD22 0.19 -0.00 -0.11 -0.04 7.74 7.78 2qa0A1 ILE 321 H 0.07 0.07 -0.10 -0.55 8.25 7.73 2qa0A1 ILE 321 HA -0.08 0.27 0.67 -0.75 4.18 4.28 2qa0A1 ILE 321 HB 0.11 0.03 -0.02 -0.04 1.89 1.97 2qa0A1 ILE 321 HG12 0.43 0.02 -0.18 -0.04 1.49 1.72 2qa0A1 ILE 321 HG13 0.20 -0.05 -0.32 -0.04 1.21 1.00 2qa0A1 ILE 321 HG23 0.12 -0.02 -0.36 -0.04 0.93 0.63 2qa0A1 ILE 321 HD13 0.24 0.03 -0.23 -0.04 0.88 0.88 2qa0A1 GLN 322 H -0.15 0.69 0.38 -0.55 8.47 8.85 2qa0A1 GLN 322 HA -0.05 0.06 0.80 -0.75 4.36 4.41 2qa0A1 GLN 322 HB2 -0.12 -0.05 -0.08 -0.04 2.15 1.86 2qa0A1 GLN 322 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 2qa0A1 GLN 322 HG2 -0.14 0.14 -0.20 -0.04 2.40 2.15 2qa0A1 GLN 322 HG3 -0.19 -0.02 0.04 -0.04 2.39 2.18 2qa0A1 GLN 322 HE21 -0.08 -0.05 -0.06 -0.04 6.97 6.74 2qa0A1 GLN 322 HE22 -0.15 0.04 -0.08 -0.04 7.69 7.46 2qa0A1 VAL 323 H -0.06 0.17 0.10 -0.55 8.24 7.90 2qa0A1 VAL 323 HA -0.15 0.24 1.05 -0.75 4.13 4.52 2qa0A1 VAL 323 HB -0.05 -0.01 0.08 -0.04 2.12 2.11 2qa0A1 VAL 323 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.68 2qa0A1 VAL 323 HG23 0.00 -0.01 -0.30 -0.04 0.95 0.60 2qa0A1 LYS 324 H -0.47 0.79 0.40 -0.55 8.42 8.58 2qa0A1 LYS 324 HA -0.18 0.14 1.09 -0.75 4.32 4.62 2qa0A1 LYS 324 HB2 -1.06 0.00 0.00 -0.04 1.87 0.78 2qa0A1 LYS 324 HB3 -0.24 0.01 -0.08 -0.04 1.79 1.44 2qa0A1 LYS 324 HG2 -0.15 -0.03 -0.31 -0.04 1.46 0.92 2qa0A1 LYS 324 HG3 -0.28 -0.02 -0.44 -0.04 1.46 0.68 2qa0A1 LYS 324 HD2 -0.11 0.03 -0.16 -0.04 1.69 1.40 2qa0A1 LYS 324 HD3 -0.05 -0.01 -0.20 -0.04 1.68 1.38 2qa0A1 LYS 324 HE2 -0.10 0.01 -0.16 -0.04 2.99 2.70 2qa0A1 LYS 324 HE3 -0.04 0.01 -0.12 -0.04 2.99 2.81 2qa0A1 GLU 325 H -0.07 0.71 0.35 -0.55 8.60 9.04 2qa0A1 GLU 325 HA -0.00 0.26 1.20 -0.75 4.29 4.99 2qa0A1 GLU 325 HB2 0.01 0.06 0.02 -0.04 2.09 2.15 2qa0A1 GLU 325 HB3 -0.02 -0.04 -0.09 -0.04 1.99 1.81 2qa0A1 GLU 325 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.16 2qa0A1 GLU 325 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 2qa0A1 VAL 326 H 0.07 0.58 0.26 -0.55 8.24 8.59 2qa0A1 VAL 326 HA 0.05 0.27 1.26 -0.75 4.13 4.95 2qa0A1 VAL 326 HB 0.10 -0.02 -0.07 -0.04 2.12 2.09 2qa0A1 VAL 326 HG13 0.12 -0.01 -0.06 -0.04 0.97 0.97 2qa0A1 VAL 326 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.67 2qa0A1 THR 327 H 0.02 0.68 0.38 -0.55 8.28 8.81 2qa0A1 THR 327 HA 0.02 0.08 0.82 -0.75 4.39 4.56 2qa0A1 THR 327 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 2qa0A1 THR 327 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2qa0A1 GLN 328 H 0.01 0.18 0.13 -0.55 8.47 8.25 2qa0A1 GLN 328 HA 0.01 0.29 1.01 -0.75 4.36 4.91 2qa0A1 GLN 328 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 2qa0A1 GLN 328 HB3 0.01 -0.02 0.20 -0.04 2.02 2.17 2qa0A1 GLN 328 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.31 2qa0A1 GLN 328 HG3 0.00 -0.09 -0.17 -0.04 2.39 2.10 2qa0A1 GLN 328 HE21 -0.00 0.01 -0.12 -0.04 6.97 6.82 2qa0A1 GLN 328 HE22 -0.00 -0.02 -0.09 -0.04 7.69 7.54 2qa0A1 ASN 329 H 0.01 0.62 0.11 -0.55 8.53 8.73 2qa0A1 ASN 329 HA 0.00 0.12 1.00 -0.75 4.76 5.13 2qa0A1 ASN 329 HB2 0.00 0.00 -0.00 -0.04 2.88 2.85 2qa0A1 ASN 329 HB3 0.00 -0.00 -0.02 -0.04 2.79 2.73 2qa0A1 ASN 329 HD21 0.00 0.01 -0.06 -0.04 7.03 6.95 2qa0A1 ASN 329 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.60 2qa0A1 GLU 330 H 0.00 0.16 0.12 -0.55 8.60 8.33 2qa0A1 GLU 330 HA 0.00 0.03 0.35 -0.75 4.29 3.92 2qa0A1 GLU 330 HB2 0.00 0.10 0.12 -0.04 2.09 2.27 2qa0A1 GLU 330 HB3 0.00 0.02 0.18 -0.04 1.99 2.15 2qa0A1 GLU 330 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 2qa0A1 GLU 330 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 2qa0A1 GLY 331 H 0.00 0.12 -0.14 -0.55 8.43 7.87 2qa0A1 GLY 331 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 2qa0A1 GLY 331 HA3 -0.00 0.08 0.31 -0.51 4.01 3.88 2qa0A1 THR 332 H 0.00 0.29 -1.48 -0.55 8.28 6.54 2qa0A1 THR 332 HA 0.00 0.02 0.55 -0.75 4.39 4.21 2qa0A1 THR 332 HB 0.00 0.31 0.20 -0.04 4.32 4.80 2qa0A1 THR 332 HG23 0.00 -0.03 -0.15 -0.04 1.22 1.00 2qa0A1 LYS 333 H 0.00 0.19 0.20 -0.55 8.42 8.25 2qa0A1 LYS 333 HA 0.01 0.29 1.06 -0.75 4.32 4.92 2qa0A1 LYS 333 HB2 0.00 -0.01 -0.09 -0.04 1.87 1.73 2qa0A1 LYS 333 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 2qa0A1 LYS 333 HG2 0.01 -0.03 -0.37 -0.04 1.46 1.03 2qa0A1 LYS 333 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 2qa0A1 LYS 333 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2qa0A1 LYS 333 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2qa0A1 LYS 333 HE2 0.00 -0.02 -0.15 -0.04 2.99 2.78 2qa0A1 LYS 333 HE3 -0.01 0.00 -0.13 -0.04 2.99 2.81 2qa0A1 THR 334 H 0.01 0.61 0.33 -0.55 8.28 8.68 2qa0A1 THR 334 HA 0.01 0.18 0.99 -0.75 4.39 4.82 2qa0A1 THR 334 HB 0.01 0.03 0.01 -0.04 4.32 4.33 2qa0A1 THR 334 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.99 2qa0A1 ILE 335 H 0.02 0.21 0.19 -0.55 8.25 8.13 2qa0A1 ILE 335 HA 0.04 0.29 1.09 -0.75 4.18 4.84 2qa0A1 ILE 335 HB 0.05 -0.03 0.07 -0.04 1.89 1.95 2qa0A1 ILE 335 HG12 0.11 0.04 -0.18 -0.04 1.49 1.42 2qa0A1 ILE 335 HG13 0.05 -0.09 -0.33 -0.04 1.21 0.79 2qa0A1 ILE 335 HG23 0.11 0.00 -0.21 -0.04 0.93 0.79 2qa0A1 ILE 335 HD13 0.09 0.01 -0.11 -0.04 0.88 0.82 2qa0A1 ALA 336 H -0.00 0.70 0.38 -0.55 8.40 8.93 2qa0A1 ALA 336 HA -0.01 0.12 0.79 -0.75 4.34 4.48 2qa0A1 ALA 336 HB3 -0.01 0.00 0.02 -0.04 1.41 1.39 2qa0A1 ASN 337 H -0.03 0.10 0.20 -0.55 8.53 8.25 2qa0A1 ASN 337 HA -0.07 0.20 0.67 -0.75 4.76 4.81 2qa0A1 ASN 337 HB2 -0.03 -0.04 0.16 -0.04 2.88 2.93 2qa0A1 ASN 337 HB3 -0.04 -0.02 0.09 -0.04 2.79 2.78 2qa0A1 ASN 337 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 2qa0A1 ASN 337 HD22 -0.02 -0.03 0.06 -0.04 7.74 7.71 2qa0A1 ASN 338 H -0.06 0.67 0.23 -0.55 8.53 8.82 2qa0A1 ASN 338 HA -0.02 0.14 0.82 -0.75 4.76 4.96 2qa0A1 ASN 338 HB2 -0.03 0.04 -0.07 -0.04 2.88 2.79 2qa0A1 ASN 338 HB3 -0.04 0.05 0.10 -0.04 2.79 2.86 2qa0A1 ASN 338 HD21 0.00 0.03 -0.05 -0.04 7.03 6.98 2qa0A1 ASN 338 HD22 -0.00 0.05 -0.08 -0.04 7.74 7.66 2qa0A1 LEU 339 H -0.02 0.20 -0.14 -0.55 8.37 7.87 2qa0A1 LEU 339 HA -0.01 0.05 0.36 -0.75 4.35 3.99 2qa0A1 LEU 339 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.65 2qa0A1 LEU 339 HB3 -0.00 0.05 0.09 -0.04 1.64 1.74 2qa0A1 LEU 339 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 2qa0A1 LEU 339 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2qa0A1 LEU 339 HD23 -0.01 0.00 0.07 -0.04 0.89 0.90 2qa0A1 THR 340 H -0.00 -0.02 -0.53 -0.55 8.28 7.19 2qa0A1 THR 340 HA 0.01 0.23 0.89 -0.75 4.39 4.76 2qa0A1 THR 340 HB 0.01 0.03 0.13 -0.04 4.32 4.45 2qa0A1 THR 340 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2qa0A1 SER 341 H -0.00 0.63 0.08 -0.55 8.46 8.62 2qa0A1 SER 341 HA 0.01 0.10 0.57 -0.75 4.49 4.41 2qa0A1 SER 341 HB2 -0.02 0.01 0.09 -0.04 3.95 4.00 2qa0A1 SER 341 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2qa0A1 THR 342 H 0.01 0.17 0.18 -0.55 8.28 8.09 2qa0A1 THR 342 HA 0.03 0.37 1.08 -0.75 4.39 5.12 2qa0A1 THR 342 HB 0.04 0.06 -0.02 -0.04 4.32 4.35 2qa0A1 THR 342 HG23 0.03 0.00 -0.36 -0.04 1.22 0.86 2qa0A1 ILE 343 H 0.05 0.50 0.32 -0.55 8.25 8.58 2qa0A1 ILE 343 HA -0.01 0.13 0.98 -0.75 4.18 4.52 2qa0A1 ILE 343 HB 0.05 0.01 -0.02 -0.04 1.89 1.89 2qa0A1 ILE 343 HG12 0.12 0.09 -0.01 -0.04 1.49 1.64 2qa0A1 ILE 343 HG13 0.08 -0.01 -0.38 -0.04 1.21 0.85 2qa0A1 ILE 343 HG23 0.13 -0.01 -0.19 -0.04 0.93 0.82 2qa0A1 ILE 343 HD13 0.22 -0.01 -0.21 -0.04 0.88 0.84 2qa0A1 GLN 344 H -0.08 0.67 0.35 -0.55 8.47 8.86 2qa0A1 GLN 344 HA 0.08 0.36 1.06 -0.75 4.36 5.11 2qa0A1 GLN 344 HB2 -0.16 -0.04 0.00 -0.04 2.15 1.91 2qa0A1 GLN 344 HB3 0.28 0.02 -0.11 -0.04 2.02 2.16 2qa0A1 GLN 344 HG2 0.07 0.03 -0.18 -0.04 2.40 2.29 2qa0A1 GLN 344 HG3 -0.02 -0.07 -0.39 -0.04 2.39 1.86 2qa0A1 GLN 344 HE21 -0.02 0.00 -0.09 -0.04 6.97 6.82 2qa0A1 GLN 344 HE22 -0.07 -0.04 -0.15 -0.04 7.69 7.39 2qa0A1 VAL 345 H 0.10 0.63 0.30 -0.55 8.24 8.72 2qa0A1 VAL 345 HA 0.09 0.42 1.08 -0.75 4.13 4.97 2qa0A1 VAL 345 HB -0.52 -0.06 -0.02 -0.04 2.12 1.47 2qa0A1 VAL 345 HG13 -0.67 0.01 -0.13 -0.04 0.97 0.13 2qa0A1 VAL 345 HG23 -0.05 -0.01 -0.33 -0.04 0.95 0.52 2qa0A1 PHE 346 H -0.25 0.60 0.31 -0.55 8.34 8.46 2qa0A1 PHE 346 HA -0.12 0.02 0.51 -0.75 4.62 4.28 2qa0A1 PHE 346 HB2 -0.07 0.10 0.24 -0.04 3.15 3.39 2qa0A1 PHE 346 HB3 -0.03 0.01 -0.16 -0.04 3.06 2.84 2qa0A1 PHE 346 HD2 -0.19 0.06 -0.33 -0.04 7.28 6.77 2qa0A1 PHE 346 HE2 -1.34 -0.07 -0.19 -0.04 7.38 5.75 2qa0A1 PHE 346 HZ -1.28 -0.07 -0.10 -0.04 7.32 5.83 2qa0A1 THR 347 H 0.06 0.19 0.21 -0.55 8.28 8.19 2qa0A1 THR 347 HA -0.42 0.41 1.10 -0.75 4.39 4.73 2qa0A1 THR 347 HB -0.48 0.04 -0.06 -0.04 4.32 3.78 2qa0A1 THR 347 HG23 -0.67 0.01 -0.15 -0.04 1.22 0.37 2qa0A1 ASP 348 H -0.35 0.62 0.18 -0.55 8.40 8.29 2qa0A1 ASP 348 HA -0.03 0.12 0.59 -0.75 4.63 4.55 2qa0A1 ASP 348 HB2 -0.37 0.10 0.10 -0.04 2.71 2.51 2qa0A1 ASP 348 HB3 -0.23 -0.07 0.29 -0.04 2.70 2.65 2qa0A1 SER 349 H -0.14 0.56 -0.36 -0.55 8.46 7.98 2qa0A1 SER 349 HA -0.41 0.11 0.34 -0.75 4.49 3.77 2qa0A1 SER 349 HB2 -0.13 0.03 -0.01 -0.04 3.95 3.80 2qa0A1 SER 349 HB3 -0.17 0.03 0.09 -0.04 3.93 3.83 2qa0A1 GLU 350 H -0.14 0.00 -0.38 -0.55 8.60 7.53 2qa0A1 GLU 350 HA -0.08 0.29 0.93 -0.75 4.29 4.68 2qa0A1 GLU 350 HB2 -0.03 -0.07 0.01 -0.04 2.09 1.96 2qa0A1 GLU 350 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 2qa0A1 GLU 350 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 2qa0A1 GLU 350 HG3 -0.06 -0.01 -0.21 -0.04 2.34 2.01 2qa0A1 TYR 351 H -0.48 0.41 -0.25 -0.55 8.29 7.42 2qa0A1 TYR 351 HA 0.01 -0.02 0.35 -0.75 4.56 4.15 2qa0A1 TYR 351 HB2 0.01 0.11 0.04 -0.04 3.06 3.18 2qa0A1 TYR 351 HB3 -0.01 0.00 0.14 -0.04 2.98 3.07 2qa0A1 TYR 351 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.95 2qa0A1 TYR 351 HE2 0.00 0.04 -0.13 -0.04 6.85 6.72 2qa0A1 GLN 352 H 0.05 -0.07 -0.07 -0.55 8.47 7.83 2qa0A1 GLN 352 HA 0.05 0.27 0.80 -0.75 4.36 4.72 2qa0A1 GLN 352 HB2 0.29 -0.08 -0.05 -0.04 2.15 2.27 2qa0A1 GLN 352 HB3 0.11 0.01 0.02 -0.04 2.02 2.12 2qa0A1 GLN 352 HG2 0.02 0.08 -0.10 -0.04 2.40 2.36 2qa0A1 GLN 352 HG3 0.04 -0.00 -0.47 -0.04 2.39 1.92 2qa0A1 GLN 352 HE21 -0.14 -0.02 -0.02 -0.04 6.97 6.74 2qa0A1 GLN 352 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.60 2qa0A1 LEU 353 H -0.07 -0.06 -0.03 -0.55 8.37 7.66 2qa0A1 LEU 353 HA -0.60 0.20 0.70 -0.75 4.35 3.90 2qa0A1 LEU 353 HB2 -0.29 -0.09 -0.03 -0.04 1.64 1.19 2qa0A1 LEU 353 HB3 -0.31 0.14 -0.05 -0.04 1.64 1.38 2qa0A1 LEU 353 HG -0.48 -0.10 -0.14 -0.04 1.64 0.88 2qa0A1 LEU 353 HD13 -0.72 -0.00 -0.11 -0.04 0.93 0.06 2qa0A1 LEU 353 HD23 -0.32 0.03 -0.16 -0.04 0.89 0.39 2qa0A1 PRO 354 HA -0.02 0.07 0.42 -0.51 4.44 4.40 2qa0A1 PRO 354 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 2qa0A1 PRO 354 HB3 0.05 0.10 0.07 -0.04 2.02 2.20 2qa0A1 PRO 354 HG2 -0.39 0.01 0.01 -0.04 2.03 1.63 2qa0A1 PRO 354 HG3 -0.20 0.08 0.02 -0.04 2.03 1.89 2qa0A1 PRO 354 HD2 -0.55 0.05 0.11 -0.04 3.68 3.24 2qa0A1 PRO 354 HD3 -1.30 0.15 0.12 -0.04 3.65 2.58 2qa0A1 TYR 355 H 0.17 0.17 0.15 -0.55 8.29 8.23 2qa0A1 TYR 355 HA -0.00 -0.04 0.53 -0.75 4.56 4.30 2qa0A1 TYR 355 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 2qa0A1 TYR 355 HB3 0.04 0.05 0.20 -0.04 2.98 3.23 2qa0A1 TYR 355 HD2 0.09 0.06 -0.05 -0.04 7.15 7.21 2qa0A1 TYR 355 HE2 0.20 -0.01 -0.16 -0.04 6.85 6.84 2qa0A1 VAL 356 H -0.19 0.15 0.21 -0.55 8.24 7.87 2qa0A1 VAL 356 HA -0.02 0.16 0.54 -0.75 4.13 4.05 2qa0A1 VAL 356 HB -0.07 -0.02 0.12 -0.04 2.12 2.10 2qa0A1 VAL 356 HG13 -0.32 -0.02 -0.13 -0.04 0.97 0.46 2qa0A1 VAL 356 HG23 -0.16 0.07 0.06 -0.04 0.95 0.88 2qa0A1 LEU 357 H -0.68 -0.03 -0.11 -0.55 8.37 7.00 2qa0A1 LEU 357 HA -0.13 0.04 0.44 -0.75 4.35 3.94 2qa0A1 LEU 357 HB2 -0.61 0.04 -0.05 -0.04 1.64 0.98 2qa0A1 LEU 357 HB3 -0.13 -0.07 0.09 -0.04 1.64 1.48 2qa0A1 LEU 357 HG -0.49 -0.08 0.01 -0.04 1.64 1.04 2qa0A1 LEU 357 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 2qa0A1 LEU 357 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 2qa0A1 GLY 358 H -0.16 0.06 0.19 -0.55 8.43 7.97 2qa0A1 GLY 358 HA2 -0.11 0.07 0.45 -0.51 4.01 3.91 2qa0A1 GLY 358 HA3 0.07 0.06 0.54 -0.51 4.01 4.17 2qa0A1 SER 359 H -0.09 -0.03 -0.04 -0.55 8.46 7.76 2qa0A1 SER 359 HA -0.10 0.21 0.74 -0.75 4.49 4.58 2qa0A1 SER 359 HB2 -0.10 0.11 -0.01 -0.04 3.95 3.91 2qa0A1 SER 359 HB3 -0.37 -0.04 0.15 -0.04 3.93 3.63 2qa0A1 ALA 360 H -0.12 0.01 0.04 -0.55 8.40 7.78 2qa0A1 ALA 360 HA -0.08 0.03 0.33 -0.75 4.34 3.87 2qa0A1 ALA 360 HB3 -0.09 0.05 -0.00 -0.04 1.41 1.33 2qa0A1 HIS 361 H -0.06 -0.09 -0.20 -0.55 8.41 7.51 2qa0A1 HIS 361 HA 0.01 0.13 0.63 -0.75 4.63 4.65 2qa0A1 HIS 361 HB2 0.06 -0.07 0.02 -0.04 3.26 3.23 2qa0A1 HIS 361 HB3 0.05 0.06 0.07 -0.04 3.20 3.34 2qa0A1 HIS 361 HD2 -0.03 0.11 -0.01 -0.04 6.97 7.00 2qa0A1 HIS 361 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.62 2qa0A1 GLN 362 H 0.14 0.07 0.16 -0.55 8.47 8.29 2qa0A1 GLN 362 HA 0.08 0.09 0.49 -0.75 4.36 4.27 2qa0A1 GLN 362 HB2 0.06 0.02 0.02 -0.04 2.15 2.20 2qa0A1 GLN 362 HB3 0.07 -0.04 0.16 -0.04 2.02 2.16 2qa0A1 GLN 362 HG2 0.07 0.07 0.05 -0.04 2.40 2.54 2qa0A1 GLN 362 HG3 0.08 -0.01 0.14 -0.04 2.39 2.55 2qa0A1 GLN 362 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 2qa0A1 GLN 362 HE22 0.05 0.05 0.03 -0.04 7.69 7.77 2qa0A1 GLY 363 H 0.06 0.12 0.14 -0.55 8.43 8.21 2qa0A1 GLY 363 HA2 0.08 0.06 0.36 -0.51 4.01 4.01 2qa0A1 GLY 363 HA3 -0.01 0.16 0.80 -0.51 4.01 4.45 2qa0A1 CYS 364 H 0.04 -0.02 -0.12 -0.55 8.50 7.85 2qa0A1 CYS 364 HA 0.02 0.21 0.53 -0.75 4.58 4.58 2qa0A1 CYS 364 HB2 0.07 -0.01 -0.12 -0.04 2.97 2.86 2qa0A1 CYS 364 HB3 0.05 -0.01 -0.09 -0.04 2.97 2.88 2qa0A1 LEU 365 H -0.04 0.21 0.24 -0.55 8.37 8.24 2qa0A1 LEU 365 HA -1.14 0.05 0.37 -0.75 4.35 2.88 2qa0A1 LEU 365 HB2 -0.09 -0.00 0.01 -0.04 1.64 1.52 2qa0A1 LEU 365 HB3 -0.20 0.07 0.00 -0.04 1.64 1.47 2qa0A1 LEU 365 HG 0.20 -0.06 0.08 -0.04 1.64 1.82 2qa0A1 LEU 365 HD13 0.09 0.01 -0.10 -0.04 0.93 0.88 2qa0A1 LEU 365 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 2qa0A1 PRO 366 HA -0.10 0.03 0.34 -0.51 4.44 4.20 2qa0A1 PRO 366 HB2 0.01 0.18 -0.04 -0.04 2.28 2.38 2qa0A1 PRO 366 HB3 0.04 -0.10 0.05 -0.04 2.02 1.97 2qa0A1 PRO 366 HG2 0.16 0.16 -0.12 -0.04 2.03 2.20 2qa0A1 PRO 366 HG3 0.03 -0.01 -0.01 -0.04 2.03 2.01 2qa0A1 PRO 366 HD2 -0.18 0.13 0.12 -0.04 3.68 3.71 2qa0A1 PRO 366 HD3 -1.09 0.09 0.19 -0.04 3.65 2.80 2qa0A1 PRO 367 HA -0.24 0.37 0.31 -0.51 4.44 4.37 2qa0A1 PRO 367 HB2 0.01 -0.09 -0.04 -0.04 2.28 2.12 2qa0A1 PRO 367 HB3 -0.21 0.01 0.02 -0.04 2.02 1.81 2qa0A1 PRO 367 HG2 -0.23 -0.03 0.00 -0.04 2.03 1.74 2qa0A1 PRO 367 HG3 -1.92 0.07 -0.03 -0.04 2.03 0.10 2qa0A1 PRO 367 HD2 -0.05 -0.00 0.15 -0.04 3.68 3.74 2qa0A1 PRO 367 HD3 -0.19 0.16 0.14 -0.04 3.65 3.71 2qa0A1 PHE 368 H -0.04 0.05 -0.16 -0.55 8.34 7.64 2qa0A1 PHE 368 HA -0.40 0.18 0.65 -0.75 4.62 4.29 2qa0A1 PHE 368 HB2 -0.89 -0.03 0.02 -0.04 3.15 2.21 2qa0A1 PHE 368 HB3 -0.16 -0.03 0.10 -0.04 3.06 2.92 2qa0A1 PHE 368 HD2 -0.28 0.06 -0.02 -0.04 7.28 6.99 2qa0A1 PHE 368 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.36 2qa0A1 PHE 368 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2qa0A1 PRO 369 HA 0.00 0.23 0.41 -0.51 4.44 4.57 2qa0A1 PRO 369 HB2 -0.19 -0.07 0.06 -0.04 2.28 2.03 2qa0A1 PRO 369 HB3 0.15 0.07 0.15 -0.04 2.02 2.35 2qa0A1 PRO 369 HG2 -0.06 -0.04 0.11 -0.04 2.03 1.99 2qa0A1 PRO 369 HG3 -0.03 0.18 0.10 -0.04 2.03 2.23 2qa0A1 PRO 369 HD2 -0.63 -0.03 0.21 -0.04 3.68 3.19 2qa0A1 PRO 369 HD3 -0.15 0.35 0.38 -0.04 3.65 4.19 2qa0A1 ALA 370 H -1.05 0.01 -0.29 -0.55 8.40 6.52 2qa0A1 ALA 370 HA -0.12 0.14 0.55 -0.75 4.34 4.17 2qa0A1 ALA 370 HB3 -0.18 -0.02 0.04 -0.04 1.41 1.21 2qa0A1 ASP 371 H 0.03 0.36 -0.27 -0.55 8.40 7.97 2qa0A1 ASP 371 HA 0.14 0.01 0.58 -0.75 4.63 4.61 2qa0A1 ASP 371 HB2 0.14 0.13 0.11 -0.04 2.71 3.05 2qa0A1 ASP 371 HB3 0.16 0.05 -0.05 -0.04 2.70 2.82 2qa0A1 VAL 372 H 0.12 0.08 0.23 -0.55 8.24 8.12 2qa0A1 VAL 372 HA 0.20 0.26 0.78 -0.75 4.13 4.61 2qa0A1 VAL 372 HB 0.06 -0.08 0.13 -0.04 2.12 2.19 2qa0A1 VAL 372 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 2qa0A1 VAL 372 HG23 0.05 0.00 0.03 -0.04 0.95 1.00 2qa0A1 PHE 373 H 0.29 0.50 0.36 -0.55 8.34 8.94 2qa0A1 PHE 373 HA 0.07 0.17 1.09 -0.75 4.62 5.20 2qa0A1 PHE 373 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 2qa0A1 PHE 373 HB3 0.10 0.01 -0.10 -0.04 3.06 3.02 2qa0A1 PHE 373 HD2 0.11 0.16 -0.06 -0.04 7.28 7.45 2qa0A1 PHE 373 HE2 0.15 -0.00 -0.19 -0.04 7.38 7.30 2qa0A1 PHE 373 HZ 0.39 -0.07 -0.14 -0.04 7.32 7.46 2qa0A1 MET 374 H 0.18 0.14 0.18 -0.55 8.47 8.42 2qa0A1 MET 374 HA -0.08 0.18 0.86 -0.75 4.52 4.73 2qa0A1 MET 374 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 2qa0A1 MET 374 HB3 0.06 -0.04 0.10 -0.04 2.03 2.11 2qa0A1 MET 374 HG2 0.03 0.16 -0.14 -0.04 2.63 2.65 2qa0A1 MET 374 HG3 -0.04 0.00 0.04 -0.04 2.56 2.52 2qa0A1 MET 374 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 2qa0A1 ILE 375 H -0.10 0.53 0.37 -0.55 8.25 8.50 2qa0A1 ILE 375 HA -0.12 0.21 0.68 -0.75 4.18 4.20 2qa0A1 ILE 375 HB -0.18 -0.05 0.19 -0.04 1.89 1.81 2qa0A1 ILE 375 HG12 -0.71 0.06 -0.08 -0.04 1.49 0.72 2qa0A1 ILE 375 HG13 -0.38 -0.03 -0.07 -0.04 1.21 0.68 2qa0A1 ILE 375 HG23 -0.42 0.10 -0.07 -0.04 0.93 0.51 2qa0A1 ILE 375 HD13 -0.99 -0.03 -0.22 -0.04 0.88 -0.40 2qa0A1 PRO 376 HA -0.12 -0.03 0.43 -0.51 4.44 4.21 2qa0A1 PRO 376 HB2 -1.12 -0.02 -0.06 -0.04 2.28 1.05 2qa0A1 PRO 376 HB3 -0.23 0.02 0.08 -0.04 2.02 1.85 2qa0A1 PRO 376 HG2 -0.42 0.03 0.10 -0.04 2.03 1.70 2qa0A1 PRO 376 HG3 -0.12 -0.07 0.25 -0.04 2.03 2.05 2qa0A1 PRO 376 HD2 -0.53 0.32 0.35 -0.04 3.68 3.77 2qa0A1 PRO 376 HD3 -0.09 0.24 0.44 -0.04 3.65 4.21 2qa0A1 GLN 377 H -0.31 0.07 0.18 -0.55 8.47 7.87 2qa0A1 GLN 377 HA -0.48 0.23 0.84 -0.75 4.36 4.20 2qa0A1 GLN 377 HB2 -2.47 -0.03 0.07 -0.04 2.15 -0.31 2qa0A1 GLN 377 HB3 -0.58 -0.09 0.13 -0.04 2.02 1.44 2qa0A1 GLN 377 HG2 -0.28 0.01 -0.27 -0.04 2.40 1.82 2qa0A1 GLN 377 HG3 -0.50 0.20 0.10 -0.04 2.39 2.15 2qa0A1 GLN 377 HE21 -0.05 -0.18 -0.06 -0.04 6.97 6.64 2qa0A1 GLN 377 HE22 -0.09 0.62 -0.00 -0.04 7.69 8.18 2qa0A1 TYR 378 H 0.14 0.89 0.33 -0.55 8.29 9.09 2qa0A1 TYR 378 HA 0.09 0.09 0.65 -0.75 4.56 4.64 2qa0A1 TYR 378 HB2 0.17 0.01 -0.21 -0.04 3.06 2.99 2qa0A1 TYR 378 HB3 0.10 -0.06 -0.01 -0.04 2.98 2.97 2qa0A1 TYR 378 HD2 -0.23 -0.05 -0.14 -0.04 7.15 6.69 2qa0A1 TYR 378 HE2 -0.17 -0.06 -0.07 -0.04 6.85 6.51 2qa0A1 GLY 379 H -0.56 0.36 0.29 -0.55 8.43 7.97 2qa0A1 GLY 379 HA2 -0.29 0.11 0.82 -0.51 4.01 4.14 2qa0A1 GLY 379 HA3 -0.28 0.01 0.38 -0.51 4.01 3.61 2qa0A1 TYR 380 H -0.52 0.59 0.40 -0.55 8.29 8.21 2qa0A1 TYR 380 HA -0.19 0.15 0.71 -0.75 4.56 4.48 2qa0A1 TYR 380 HB2 -0.02 0.04 0.12 -0.04 3.06 3.16 2qa0A1 TYR 380 HB3 -0.31 0.08 -0.16 -0.04 2.98 2.54 2qa0A1 TYR 380 HD2 0.02 0.05 -0.29 -0.04 7.15 6.89 2qa0A1 TYR 380 HE2 0.39 0.10 -0.06 -0.04 6.85 7.25 2qa0A1 LEU 381 H 0.17 0.22 0.21 -0.55 8.37 8.42 2qa0A1 LEU 381 HA 0.08 0.16 1.13 -0.75 4.35 4.96 2qa0A1 LEU 381 HB2 0.09 -0.02 0.06 -0.04 1.64 1.73 2qa0A1 LEU 381 HB3 0.10 0.13 0.12 -0.04 1.64 1.96 2qa0A1 LEU 381 HG -0.09 -0.11 -0.26 -0.04 1.64 1.14 2qa0A1 LEU 381 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.77 2qa0A1 LEU 381 HD23 -0.23 0.00 -0.24 -0.04 0.89 0.39 2qa0A1 THR 382 H 0.27 0.68 0.41 -0.55 8.28 9.08 2qa0A1 THR 382 HA 0.25 0.14 0.80 -0.75 4.39 4.83 2qa0A1 THR 382 HB 0.32 0.11 0.08 -0.04 4.32 4.79 2qa0A1 THR 382 HG23 0.24 -0.54 0.29 -0.04 1.22 1.18 2qa0A1 LEU 383 H 0.15 0.05 0.13 -0.55 8.37 8.15 2qa0A1 LEU 383 HA 0.11 0.14 0.52 -0.75 4.35 4.36 2qa0A1 LEU 383 HB2 0.05 -0.14 -0.04 -0.04 1.64 1.47 2qa0A1 LEU 383 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 2qa0A1 LEU 383 HG 0.10 -0.00 0.03 -0.04 1.64 1.73 2qa0A1 LEU 383 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 2qa0A1 LEU 383 HD23 0.08 0.03 -0.04 -0.04 0.89 0.92 2qa0A1 ASN 384 H 0.07 0.28 0.23 -0.55 8.53 8.56 2qa0A1 ASN 384 HA -0.05 0.14 0.65 -0.75 4.76 4.75 2qa0A1 ASN 384 HB2 0.11 0.12 -0.22 -0.04 2.88 2.84 2qa0A1 ASN 384 HB3 0.22 0.01 -0.30 -0.04 2.79 2.67 2qa0A1 ASN 384 HD21 0.07 -0.03 -0.31 -0.04 7.03 6.71 2qa0A1 ASN 384 HD22 0.05 0.55 -0.19 -0.04 7.74 8.10 2qa0A1 ASN 385 H -0.03 0.75 -0.06 -0.55 8.53 8.65 2qa0A1 ASN 385 HA 0.01 0.13 0.70 -0.75 4.76 4.84 2qa0A1 ASN 385 HB2 -0.02 -0.01 -0.13 -0.04 2.88 2.68 2qa0A1 ASN 385 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 2qa0A1 ASN 385 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 2qa0A1 ASN 385 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2qa0A1 GLY 386 H 0.01 0.24 0.02 -0.55 8.43 8.16 2qa0A1 GLY 386 HA2 -0.00 0.07 0.37 -0.51 4.01 3.94 2qa0A1 GLY 386 HA3 -0.01 0.00 0.62 -0.51 4.01 4.12 2qa0A1 SER 387 H -0.01 0.09 0.21 -0.55 8.46 8.21 2qa0A1 SER 387 HA -0.01 0.33 0.63 -0.75 4.49 4.68 2qa0A1 SER 387 HB2 -0.04 0.03 0.02 -0.04 3.95 3.91 2qa0A1 SER 387 HB3 -0.06 -0.17 -0.06 -0.04 3.93 3.60 2qa0A1 GLN 388 H -0.00 0.37 -0.21 -0.55 8.47 8.07 2qa0A1 GLN 388 HA 0.00 0.18 0.93 -0.75 4.36 4.71 2qa0A1 GLN 388 HB2 -0.05 0.10 0.10 -0.04 2.15 2.25 2qa0A1 GLN 388 HB3 -0.08 0.06 0.12 -0.04 2.02 2.08 2qa0A1 GLN 388 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.32 2qa0A1 GLN 388 HG3 -0.01 -0.12 0.01 -0.04 2.39 2.23 2qa0A1 GLN 388 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2qa0A1 GLN 388 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 2qa0A1 ALA 389 H -0.42 0.09 0.14 -0.55 8.40 7.66 2qa0A1 ALA 389 HA -0.71 0.25 0.62 -0.75 4.34 3.73 2qa0A1 ALA 389 HB3 -1.16 0.01 0.06 -0.04 1.41 0.28 2qa0A1 VAL 390 H -0.18 0.19 0.08 -0.55 8.24 7.77 2qa0A1 VAL 390 HA -0.08 0.24 0.79 -0.75 4.13 4.32 2qa0A1 VAL 390 HB -0.03 -0.11 0.11 -0.04 2.12 2.05 2qa0A1 VAL 390 HG13 -0.05 0.03 -0.32 -0.04 0.97 0.59 2qa0A1 VAL 390 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.67 2qa0A1 GLY 391 H -0.03 0.15 0.11 -0.55 8.43 8.12 2qa0A1 GLY 391 HA2 -0.02 0.12 0.38 -0.51 4.01 3.98 2qa0A1 GLY 391 HA3 -0.01 0.03 0.33 -0.51 4.01 3.86 2qa0A1 ARG 392 H 0.00 0.00 -0.17 -0.55 8.46 7.74 2qa0A1 ARG 392 HA 0.02 0.19 0.51 -0.75 4.34 4.31 2qa0A1 ARG 392 HB2 0.03 -0.05 -0.02 -0.04 1.90 1.82 2qa0A1 ARG 392 HB3 0.04 0.05 0.10 -0.04 1.80 1.95 2qa0A1 ARG 392 HG2 0.02 0.05 -0.04 -0.04 1.67 1.65 2qa0A1 ARG 392 HG3 0.01 -0.09 0.01 -0.04 1.67 1.57 2qa0A1 ARG 392 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.21 2qa0A1 ARG 392 HD3 0.03 0.05 0.01 -0.04 3.22 3.26 2qa0A1 SER 393 H 0.00 0.22 -0.53 -0.55 8.46 7.61 2qa0A1 SER 393 HA 0.11 -0.12 0.46 -0.75 4.49 4.19 2qa0A1 SER 393 HB2 -0.03 0.12 0.08 -0.04 3.95 4.09 2qa0A1 SER 393 HB3 0.13 0.07 -0.00 -0.04 3.93 4.08 2qa0A1 SER 394 H 0.21 0.06 0.24 -0.55 8.46 8.42 2qa0A1 SER 394 HA 0.01 0.19 0.93 -0.75 4.49 4.88 2qa0A1 SER 394 HB2 0.14 -0.04 0.10 -0.04 3.95 4.11 2qa0A1 SER 394 HB3 -0.48 0.03 -0.06 -0.04 3.93 3.38 2qa0A1 PHE 395 H -0.06 0.23 0.13 -0.55 8.34 8.10 2qa0A1 PHE 395 HA -0.06 0.16 0.83 -0.75 4.62 4.79 2qa0A1 PHE 395 HB2 -0.11 0.02 -0.09 -0.04 3.15 2.93 2qa0A1 PHE 395 HB3 -0.15 -0.01 0.07 -0.04 3.06 2.93 2qa0A1 PHE 395 HD2 -0.77 0.00 -0.06 -0.04 7.28 6.41 2qa0A1 PHE 395 HE2 -0.25 -0.01 -0.10 -0.04 7.38 6.99 2qa0A1 PHE 395 HZ -0.35 -0.02 -0.09 -0.04 7.32 6.82 2qa0A1 TYR 396 H -0.02 0.22 0.06 -0.55 8.29 8.00 2qa0A1 TYR 396 HA -0.34 0.22 1.00 -0.75 4.56 4.68 2qa0A1 TYR 396 HB2 -0.45 -0.01 -0.01 -0.04 3.06 2.55 2qa0A1 TYR 396 HB3 -0.15 0.00 -0.14 -0.04 2.98 2.66 2qa0A1 TYR 396 HD2 -0.28 -0.02 -0.11 -0.04 7.15 6.70 2qa0A1 TYR 396 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.77 2qa0A1 CYS 397 H -0.18 0.26 0.07 -0.55 8.50 8.10 2qa0A1 CYS 397 HA -0.49 0.17 0.82 -0.75 4.58 4.33 2qa0A1 CYS 397 HB2 -0.48 0.07 -0.04 -0.04 2.97 2.49 2qa0A1 CYS 397 HB3 -0.19 0.04 0.12 -0.04 2.97 2.90 2qa0A1 LEU 398 H 0.34 0.24 0.04 -0.55 8.37 8.45 2qa0A1 LEU 398 HA -0.16 0.12 0.37 -0.75 4.35 3.93 2qa0A1 LEU 398 HB2 -0.92 0.03 -0.06 -0.04 1.64 0.65 2qa0A1 LEU 398 HB3 -1.13 0.04 -0.01 -0.04 1.64 0.50 2qa0A1 LEU 398 HG -0.03 0.02 -0.04 -0.04 1.64 1.54 2qa0A1 LEU 398 HD13 -0.90 0.01 -0.10 -0.04 0.93 -0.10 2qa0A1 LEU 398 HD23 -0.14 -0.03 -0.26 -0.04 0.89 0.42 2qa0A1 GLU 399 H 0.31 0.05 -0.33 -0.55 8.60 8.08 2qa0A1 GLU 399 HA 0.37 0.18 0.43 -0.75 4.29 4.52 2qa0A1 GLU 399 HB2 0.25 -0.06 -0.02 -0.04 2.09 2.23 2qa0A1 GLU 399 HB3 0.22 0.04 0.05 -0.04 1.99 2.27 2qa0A1 GLU 399 HG2 0.28 0.03 -0.02 -0.04 2.34 2.60 2qa0A1 GLU 399 HG3 0.45 0.06 -0.05 -0.04 2.34 2.76 2qa0A1 TYR 400 H 0.28 0.27 -0.68 -0.55 8.29 7.60 2qa0A1 TYR 400 HA -0.03 0.11 0.50 -0.75 4.56 4.39 2qa0A1 TYR 400 HB2 -0.05 -0.10 0.04 -0.04 3.06 2.91 2qa0A1 TYR 400 HB3 -0.07 0.09 0.01 -0.04 2.98 2.97 2qa0A1 TYR 400 HD2 -0.14 0.02 0.03 -0.04 7.15 7.02 2qa0A1 TYR 400 HE2 -0.11 -0.01 0.01 -0.04 6.85 6.69 2qa0A1 PHE 401 H 0.14 0.23 -0.45 -0.55 8.34 7.71 2qa0A1 PHE 401 HA -0.41 0.11 0.64 -0.75 4.62 4.20 2qa0A1 PHE 401 HB2 -1.26 0.13 -0.03 -0.04 3.15 1.94 2qa0A1 PHE 401 HB3 -1.00 0.10 -0.07 -0.04 3.06 2.05 2qa0A1 PHE 401 HD2 -0.26 -0.02 -0.04 -0.04 7.28 6.92 2qa0A1 PHE 401 HE2 -0.07 -0.07 -0.12 -0.04 7.38 7.09 2qa0A1 PHE 401 HZ -0.09 0.01 -0.23 -0.04 7.32 6.98 2qa0A1 PRO 402 HA -0.07 0.07 0.45 -0.51 4.44 4.37 2qa0A1 PRO 402 HB2 -0.06 -0.03 0.06 -0.04 2.28 2.21 2qa0A1 PRO 402 HB3 -0.05 0.02 0.09 -0.04 2.02 2.03 2qa0A1 PRO 402 HG2 -0.12 -0.00 0.08 -0.04 2.03 1.95 2qa0A1 PRO 402 HG3 -0.15 0.06 0.05 -0.04 2.03 1.96 2qa0A1 PRO 402 HD2 -0.17 0.04 0.21 -0.04 3.68 3.71 2qa0A1 PRO 402 HD3 -0.33 0.16 0.22 -0.04 3.65 3.67 2qa0A1 SER 403 H 0.02 0.22 0.20 -0.55 8.46 8.35 2qa0A1 SER 403 HA 0.11 0.12 0.70 -0.75 4.49 4.67 2qa0A1 SER 403 HB2 0.34 0.01 -0.16 -0.04 3.95 4.09 2qa0A1 SER 403 HB3 0.07 0.07 -0.32 -0.04 3.93 3.71 2qa0A1 GLN 404 H 0.13 0.64 0.35 -0.55 8.47 9.05 2qa0A1 GLN 404 HA 0.11 0.07 0.71 -0.75 4.36 4.49 2qa0A1 GLN 404 HB2 0.22 -0.02 0.15 -0.04 2.15 2.46 2qa0A1 GLN 404 HB3 0.15 -0.03 0.11 -0.04 2.02 2.20 2qa0A1 GLN 404 HG2 0.15 0.08 -0.09 -0.04 2.40 2.50 2qa0A1 GLN 404 HG3 0.16 -0.02 0.07 -0.04 2.39 2.56 2qa0A1 GLN 404 HE21 0.25 0.41 0.24 -0.04 6.97 7.82 2qa0A1 GLN 404 HE22 0.18 -0.03 -0.04 -0.04 7.69 7.76 2qa0A1 MET 405 H 0.09 0.16 0.22 -0.55 8.47 8.40 2qa0A1 MET 405 HA 0.08 0.33 1.07 -0.75 4.52 5.24 2qa0A1 MET 405 HB2 0.06 -0.05 0.17 -0.04 2.15 2.29 2qa0A1 MET 405 HB3 0.05 0.01 -0.01 -0.04 2.03 2.04 2qa0A1 MET 405 HG2 0.08 0.04 -0.18 -0.04 2.63 2.52 2qa0A1 MET 405 HG3 0.07 0.04 -0.04 -0.04 2.56 2.59 2qa0A1 MET 405 HE3 0.06 -0.00 -0.01 -0.04 2.10 2.10 2qa0A1 LEU 406 H 0.08 0.54 0.26 -0.55 8.37 8.70 2qa0A1 LEU 406 HA 0.08 0.20 1.14 -0.75 4.35 5.02 2qa0A1 LEU 406 HB2 0.12 0.01 -0.19 -0.04 1.64 1.54 2qa0A1 LEU 406 HB3 0.13 -0.03 -0.10 -0.04 1.64 1.60 2qa0A1 LEU 406 HG 0.12 -0.01 -0.20 -0.04 1.64 1.51 2qa0A1 LEU 406 HD13 0.23 0.01 -0.41 -0.04 0.93 0.72 2qa0A1 LEU 406 HD23 0.13 -0.06 -0.57 -0.04 0.89 0.35 2qa0A1 ARG 407 H 0.06 0.12 0.14 -0.55 8.46 8.23 2qa0A1 ARG 407 HA 0.04 0.36 0.82 -0.75 4.34 4.80 2qa0A1 ARG 407 HB2 0.04 -0.04 0.04 -0.04 1.90 1.90 2qa0A1 ARG 407 HB3 0.03 0.10 0.16 -0.04 1.80 2.05 2qa0A1 ARG 407 HG2 0.03 0.18 -0.29 -0.04 1.67 1.54 2qa0A1 ARG 407 HG3 0.04 -0.11 -0.15 -0.04 1.67 1.41 2qa0A1 ARG 407 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 2qa0A1 ARG 407 HD3 0.02 0.05 0.07 -0.04 3.22 3.32 2qa0A1 THR 408 H 0.02 0.18 0.15 -0.55 8.28 8.08 2qa0A1 THR 408 HA 0.03 0.22 0.55 -0.75 4.39 4.44 2qa0A1 THR 408 HB -0.00 -0.13 0.23 -0.04 4.32 4.38 2qa0A1 THR 408 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 2qa0A1 GLY 409 H 0.06 0.05 0.21 -0.55 8.43 8.20 2qa0A1 GLY 409 HA2 0.05 0.11 0.35 -0.51 4.01 4.00 2qa0A1 GLY 409 HA3 0.04 0.18 0.67 -0.51 4.01 4.39 2qa0A1 ASN 410 H 0.08 0.65 -0.15 -0.55 8.53 8.56 2qa0A1 ASN 410 HA 0.08 0.14 0.79 -0.75 4.76 5.01 2qa0A1 ASN 410 HB2 0.10 0.01 0.16 -0.04 2.88 3.10 2qa0A1 ASN 410 HB3 0.11 0.05 0.13 -0.04 2.79 3.04 2qa0A1 ASN 410 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 2qa0A1 ASN 410 HD22 0.06 0.07 0.01 -0.04 7.74 7.83 2qa0A1 ASN 411 H 0.12 0.20 0.25 -0.55 8.53 8.56 2qa0A1 ASN 411 HA 0.22 0.17 0.81 -0.75 4.76 5.20 2qa0A1 ASN 411 HB2 0.18 0.11 0.30 -0.04 2.88 3.42 2qa0A1 ASN 411 HB3 0.17 -0.07 0.08 -0.04 2.79 2.93 2qa0A1 ASN 411 HD21 0.02 -0.07 0.02 -0.04 7.03 6.95 2qa0A1 ASN 411 HD22 0.04 0.34 0.15 -0.04 7.74 8.23 2qa0A1 PHE 412 H 0.29 0.67 0.42 -0.55 8.34 9.16 2qa0A1 PHE 412 HA 0.12 0.15 0.90 -0.75 4.62 5.03 2qa0A1 PHE 412 HB2 0.15 0.06 -0.18 -0.04 3.15 3.14 2qa0A1 PHE 412 HB3 0.17 -0.03 0.01 -0.04 3.06 3.16 2qa0A1 PHE 412 HD2 0.24 -0.02 -0.14 -0.04 7.28 7.32 2qa0A1 PHE 412 HE2 0.28 -0.01 -0.16 -0.04 7.38 7.45 2qa0A1 PHE 412 HZ -0.03 -0.04 -0.20 -0.04 7.32 7.01 2qa0A1 GLN 413 H -0.79 0.28 0.23 -0.55 8.47 7.64 2qa0A1 GLN 413 HA -0.26 0.16 0.57 -0.75 4.36 4.07 2qa0A1 GLN 413 HB2 -0.16 0.04 0.17 -0.04 2.15 2.16 2qa0A1 GLN 413 HB3 -0.13 0.08 0.19 -0.04 2.02 2.12 2qa0A1 GLN 413 HG2 -0.12 -0.11 -0.16 -0.04 2.40 1.97 2qa0A1 GLN 413 HG3 -0.12 -0.01 -0.11 -0.04 2.39 2.11 2qa0A1 GLN 413 HE21 -0.05 0.02 -0.08 -0.04 6.97 6.82 2qa0A1 GLN 413 HE22 -0.02 -0.04 -0.23 -0.04 7.69 7.36 2qa0A1 PHE 414 H -0.19 0.51 0.40 -0.55 8.34 8.50 2qa0A1 PHE 414 HA -0.14 0.11 0.60 -0.75 4.62 4.43 2qa0A1 PHE 414 HB2 -0.06 0.02 0.19 -0.04 3.15 3.26 2qa0A1 PHE 414 HB3 -0.20 0.04 -0.18 -0.04 3.06 2.68 2qa0A1 PHE 414 HD2 0.06 0.10 -0.22 -0.04 7.28 7.18 2qa0A1 PHE 414 HE2 -0.31 0.01 -0.19 -0.04 7.38 6.85 2qa0A1 PHE 414 HZ -0.15 0.06 -0.17 -0.04 7.32 7.01 2qa0A1 THR 415 H 0.15 0.21 0.25 -0.55 8.28 8.35 2qa0A1 THR 415 HA -0.17 0.30 1.11 -0.75 4.39 4.88 2qa0A1 THR 415 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 2qa0A1 THR 415 HG23 -0.05 -0.00 -0.13 -0.04 1.22 0.99 2qa0A1 TYR 416 H -0.03 0.56 0.40 -0.55 8.29 8.68 2qa0A1 TYR 416 HA -0.05 0.13 0.78 -0.75 4.56 4.66 2qa0A1 TYR 416 HB2 0.14 0.07 -0.16 -0.04 3.06 3.07 2qa0A1 TYR 416 HB3 -0.16 -0.04 -0.06 -0.04 2.98 2.68 2qa0A1 TYR 416 HD2 -0.40 -0.07 -0.16 -0.04 7.15 6.48 2qa0A1 TYR 416 HE2 -1.52 0.05 -0.25 -0.04 6.85 5.09 2qa0A1 THR 417 H -0.78 0.26 0.16 -0.55 8.28 7.37 2qa0A1 THR 417 HA -0.33 0.14 1.21 -0.75 4.39 4.65 2qa0A1 THR 417 HB -0.30 -0.04 0.11 -0.04 4.32 4.06 2qa0A1 THR 417 HG23 -0.15 0.08 -0.02 -0.04 1.22 1.09 2qa0A1 PHE 418 H -0.06 0.52 0.13 -0.55 8.34 8.38 2qa0A1 PHE 418 HA -0.28 0.02 0.46 -0.75 4.62 4.07 2qa0A1 PHE 418 HB2 -0.20 0.09 -0.11 -0.04 3.15 2.89 2qa0A1 PHE 418 HB3 -0.16 0.14 -0.05 -0.04 3.06 2.95 2qa0A1 PHE 418 HD2 -0.16 -0.00 -0.44 -0.04 7.28 6.64 2qa0A1 PHE 418 HE2 -0.36 -0.01 -0.19 -0.04 7.38 6.78 2qa0A1 PHE 418 HZ -0.33 -0.01 -0.13 -0.04 7.32 6.81 2qa0A1 GLU 419 H 0.03 0.05 0.12 -0.55 8.60 8.25 2qa0A1 GLU 419 HA -0.04 0.05 0.50 -0.75 4.29 4.05 2qa0A1 GLU 419 HB2 0.01 -0.04 0.15 -0.04 2.09 2.18 2qa0A1 GLU 419 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 2qa0A1 GLU 419 HG2 0.06 -0.04 -0.04 -0.04 2.34 2.28 2qa0A1 GLU 419 HG3 0.02 0.26 -0.17 -0.04 2.34 2.40 2qa0A1 ASP 420 H -0.02 0.04 0.15 -0.55 8.40 8.02 2qa0A1 ASP 420 HA -0.06 0.09 0.47 -0.75 4.63 4.38 2qa0A1 ASP 420 HB2 -0.03 -0.06 0.17 -0.04 2.71 2.76 2qa0A1 ASP 420 HB3 -0.03 0.01 -0.06 -0.04 2.70 2.57 2qa0A1 VAL 421 H -0.09 0.28 0.21 -0.55 8.24 8.10 2qa0A1 VAL 421 HA 0.01 0.11 0.71 -0.75 4.13 4.20 2qa0A1 VAL 421 HB 0.02 0.07 -0.35 -0.04 2.12 1.81 2qa0A1 VAL 421 HG13 -0.05 0.05 -0.13 -0.04 0.97 0.81 2qa0A1 VAL 421 HG23 0.17 -0.00 0.04 -0.04 0.95 1.12 2qa0A1 PRO 422 HA -0.06 -0.00 0.46 -0.51 4.44 4.33 2qa0A1 PRO 422 HB2 0.04 0.11 -0.05 -0.04 2.28 2.34 2qa0A1 PRO 422 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2qa0A1 PRO 422 HG2 -0.02 0.03 0.05 -0.04 2.03 2.06 2qa0A1 PRO 422 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 2qa0A1 PRO 422 HD2 0.08 0.12 0.16 -0.04 3.68 4.00 2qa0A1 PRO 422 HD3 0.02 0.13 0.21 -0.04 3.65 3.97 2qa0A1 PHE 423 H 0.13 0.03 0.12 -0.55 8.34 8.06 2qa0A1 PHE 423 HA 0.16 0.16 0.40 -0.75 4.62 4.58 2qa0A1 PHE 423 HB2 0.07 -0.04 0.04 -0.04 3.15 3.17 2qa0A1 PHE 423 HB3 0.08 0.00 -0.01 -0.04 3.06 3.09 2qa0A1 PHE 423 HD2 0.11 -0.06 -0.16 -0.04 7.28 7.14 2qa0A1 PHE 423 HE2 0.11 0.04 -0.25 -0.04 7.38 7.23 2qa0A1 PHE 423 HZ 0.08 -0.00 -0.17 -0.04 7.32 7.19 2qa0A1 HIS 424 H 0.18 0.53 0.38 -0.55 8.41 8.95 2qa0A1 HIS 424 HA -0.17 0.09 0.51 -0.75 4.63 4.31 2qa0A1 HIS 424 HB2 -0.55 0.06 0.10 -0.04 3.26 2.83 2qa0A1 HIS 424 HB3 -0.85 -0.06 0.13 -0.04 3.20 2.38 2qa0A1 HIS 424 HD2 -0.17 -0.03 -0.33 -0.04 6.97 6.40 2qa0A1 HIS 424 HE1 -0.13 0.21 -0.00 -0.04 7.75 7.79 2qa0A1 SER 425 H -0.78 0.13 0.12 -0.55 8.46 7.38 2qa0A1 SER 425 HA -0.17 0.22 0.60 -0.75 4.49 4.38 2qa0A1 SER 425 HB2 -1.21 0.03 0.13 -0.04 3.95 2.86 2qa0A1 SER 425 HB3 -0.32 0.02 0.11 -0.04 3.93 3.70 2qa0A1 SER 426 H -0.02 0.56 0.11 -0.55 8.46 8.56 2qa0A1 SER 426 HA -0.07 -0.03 0.55 -0.75 4.49 4.18 2qa0A1 SER 426 HB2 0.11 0.16 0.19 -0.04 3.95 4.37 2qa0A1 SER 426 HB3 0.31 -0.15 -0.07 -0.04 3.93 3.98 2qa0A1 TYR 427 H -0.55 0.51 -0.35 -0.55 8.29 7.35 2qa0A1 TYR 427 HA -0.01 0.14 0.48 -0.75 4.56 4.41 2qa0A1 TYR 427 HB2 -0.19 -0.02 -0.21 -0.04 3.06 2.61 2qa0A1 TYR 427 HB3 -0.03 0.09 -0.26 -0.04 2.98 2.73 2qa0A1 TYR 427 HD2 -0.33 0.19 -0.42 -0.04 7.15 6.54 2qa0A1 TYR 427 HE2 -0.68 -0.01 -0.13 -0.04 6.85 6.00 2qa0A1 ALA 428 H 0.07 0.69 0.24 -0.55 8.40 8.86 2qa0A1 ALA 428 HA -0.19 0.12 0.89 -0.75 4.34 4.40 2qa0A1 ALA 428 HB3 -0.04 0.03 0.01 -0.04 1.41 1.36 2qa0A1 HIS 429 H -0.01 0.16 0.18 -0.55 8.41 8.19 2qa0A1 HIS 429 HA 0.02 0.29 0.70 -0.75 4.63 4.88 2qa0A1 HIS 429 HB2 -0.00 -0.02 0.20 -0.04 3.26 3.39 2qa0A1 HIS 429 HB3 -0.01 0.02 0.10 -0.04 3.20 3.27 2qa0A1 HIS 429 HD2 -0.06 0.16 -0.32 -0.04 6.97 6.70 2qa0A1 HIS 429 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.60 2qa0A1 SER 430 H 0.09 0.47 0.20 -0.55 8.46 8.68 2qa0A1 SER 430 HA 0.06 0.19 0.75 -0.75 4.49 4.74 2qa0A1 SER 430 HB2 0.05 -0.01 0.14 -0.04 3.95 4.10 2qa0A1 SER 430 HB3 0.06 0.01 -0.01 -0.04 3.93 3.95 2qa0A1 GLN 431 H 0.07 0.23 -0.24 -0.55 8.47 7.99 2qa0A1 GLN 431 HA 0.02 0.17 0.67 -0.75 4.36 4.47 2qa0A1 GLN 431 HB2 -0.02 -0.17 -0.01 -0.04 2.15 1.91 2qa0A1 GLN 431 HB3 -0.02 0.13 -0.03 -0.04 2.02 2.06 2qa0A1 GLN 431 HG2 0.01 0.16 0.09 -0.04 2.40 2.62 2qa0A1 GLN 431 HG3 0.01 -0.09 -0.26 -0.04 2.39 2.01 2qa0A1 GLN 431 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 2qa0A1 GLN 431 HE22 0.01 0.10 0.08 -0.04 7.69 7.84 2qa0A1 SER 432 H -0.00 0.21 0.13 -0.55 8.46 8.25 2qa0A1 SER 432 HA -0.02 0.34 1.03 -0.75 4.49 5.09 2qa0A1 SER 432 HB2 -0.00 0.07 0.09 -0.04 3.95 4.08 2qa0A1 SER 432 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 2qa0A1 LEU 433 H -0.02 0.70 0.28 -0.55 8.37 8.78 2qa0A1 LEU 433 HA 0.01 0.01 0.32 -0.75 4.35 3.93 2qa0A1 LEU 433 HB2 0.01 0.15 0.22 -0.04 1.64 1.98 2qa0A1 LEU 433 HB3 0.05 0.03 -0.13 -0.04 1.64 1.56 2qa0A1 LEU 433 HG -0.02 0.02 0.07 -0.04 1.64 1.68 2qa0A1 LEU 433 HD13 0.13 0.06 -0.26 -0.04 0.93 0.81 2qa0A1 LEU 433 HD23 0.09 -0.03 0.01 -0.04 0.89 0.92 2qa0A1 ASP 434 H 0.01 0.08 -0.36 -0.55 8.40 7.58 2qa0A1 ASP 434 HA 0.01 0.19 0.68 -0.75 4.63 4.76 2qa0A1 ASP 434 HB2 -0.01 0.04 0.12 -0.04 2.71 2.81 2qa0A1 ASP 434 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 2qa0A1 ARG 435 H 0.01 0.65 -0.38 -0.55 8.46 8.19 2qa0A1 ARG 435 HA -0.00 0.15 0.79 -0.75 4.34 4.52 2qa0A1 ARG 435 HB2 0.00 -0.10 0.16 -0.04 1.90 1.92 2qa0A1 ARG 435 HB3 0.00 0.01 0.21 -0.04 1.80 1.98 2qa0A1 ARG 435 HG2 -0.00 -0.06 -0.43 -0.04 1.67 1.13 2qa0A1 ARG 435 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 2qa0A1 ARG 435 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2qa0A1 ARG 435 HD3 -0.00 -0.01 0.08 -0.04 3.22 3.25 2qa0A1 LEU 436 H 0.02 0.18 -0.08 -0.55 8.37 7.95 2qa0A1 LEU 436 HA 0.02 0.18 0.89 -0.75 4.35 4.69 2qa0A1 LEU 436 HB2 0.07 0.02 0.03 -0.04 1.64 1.71 2qa0A1 LEU 436 HB3 0.06 -0.04 0.12 -0.04 1.64 1.73 2qa0A1 LEU 436 HG 0.04 0.10 -0.10 -0.04 1.64 1.65 2qa0A1 LEU 436 HD13 0.14 -0.01 0.00 -0.04 0.93 1.02 2qa0A1 LEU 436 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2qa0A1 MET 437 H 0.00 0.03 -0.12 -0.55 8.47 7.84 2qa0A1 MET 437 HA 0.01 0.15 0.62 -0.75 4.52 4.54 2qa0A1 MET 437 HB2 -0.01 0.12 -0.10 -0.04 2.15 2.11 2qa0A1 MET 437 HB3 -0.02 0.01 0.06 -0.04 2.03 2.03 2qa0A1 MET 437 HG2 -0.03 0.04 -0.06 -0.04 2.63 2.53 2qa0A1 MET 437 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.46 2qa0A1 MET 437 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 2qa0A1 ASN 438 H -0.00 0.13 0.12 -0.55 8.53 8.24 2qa0A1 ASN 438 HA 0.00 0.18 0.65 -0.75 4.76 4.84 2qa0A1 ASN 438 HB2 0.01 0.06 0.12 -0.04 2.88 3.02 2qa0A1 ASN 438 HB3 0.00 0.00 0.18 -0.04 2.79 2.94 2qa0A1 ASN 438 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2qa0A1 ASN 438 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2qa0A1 PRO 439 HA -0.00 0.09 0.37 -0.51 4.44 4.39 2qa0A1 PRO 439 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 2qa0A1 PRO 439 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2qa0A1 PRO 439 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2qa0A1 PRO 439 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2qa0A1 PRO 439 HD2 0.00 0.08 0.35 -0.04 3.68 4.07 2qa0A1 PRO 439 HD3 0.00 0.50 -0.20 -0.04 3.65 3.91 2qa0A1 LEU 440 H 0.00 0.01 -0.53 -0.55 8.37 7.30 2qa0A1 LEU 440 HA -0.00 0.22 0.86 -0.75 4.35 4.68 2qa0A1 LEU 440 HB2 0.00 0.01 -0.06 -0.04 1.64 1.55 2qa0A1 LEU 440 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 2qa0A1 LEU 440 HG 0.00 -0.06 -0.04 -0.04 1.64 1.49 2qa0A1 LEU 440 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 2qa0A1 LEU 440 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.70 2qa0A1 ILE 441 H -0.00 0.33 -0.08 -0.55 8.25 7.95 2qa0A1 ILE 441 HA 0.00 0.17 1.05 -0.75 4.18 4.65 2qa0A1 ILE 441 HB 0.01 0.00 0.03 -0.04 1.89 1.89 2qa0A1 ILE 441 HG12 0.01 -0.17 -0.17 -0.04 1.49 1.11 2qa0A1 ILE 441 HG13 0.01 0.02 -0.05 -0.04 1.21 1.15 2qa0A1 ILE 441 HG23 0.02 0.09 0.03 -0.04 0.93 1.02 2qa0A1 ILE 441 HD13 0.01 0.09 -0.23 -0.04 0.88 0.71 2qa0A1 ASP 442 H -0.00 0.08 0.17 -0.55 8.40 8.09 2qa0A1 ASP 442 HA -0.02 0.11 0.68 -0.75 4.63 4.64 2qa0A1 ASP 442 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.67 2qa0A1 ASP 442 HB3 -0.05 0.16 0.10 -0.04 2.70 2.87 2qa0A1 GLN 443 H -0.07 0.53 0.24 -0.55 8.47 8.62 2qa0A1 GLN 443 HA -0.14 0.10 0.64 -0.75 4.36 4.20 2qa0A1 GLN 443 HB2 -0.13 0.07 0.18 -0.04 2.15 2.23 2qa0A1 GLN 443 HB3 -0.28 -0.19 0.22 -0.04 2.02 1.74 2qa0A1 GLN 443 HG2 -0.12 0.04 0.01 -0.04 2.40 2.28 2qa0A1 GLN 443 HG3 -0.08 0.07 -0.01 -0.04 2.39 2.33 2qa0A1 GLN 443 HE21 -0.11 0.47 0.14 -0.04 6.97 7.43 2qa0A1 GLN 443 HE22 -0.12 -0.03 0.04 -0.04 7.69 7.53 2qa0A1 TYR 444 H -0.61 0.10 0.20 -0.55 8.29 7.43 2qa0A1 TYR 444 HA -0.05 0.18 0.75 -0.75 4.56 4.68 2qa0A1 TYR 444 HB2 0.02 -0.00 0.09 -0.04 3.06 3.12 2qa0A1 TYR 444 HB3 -0.00 0.03 0.07 -0.04 2.98 3.03 2qa0A1 TYR 444 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 2qa0A1 TYR 444 HE2 -0.00 0.02 0.00 -0.04 6.85 6.83 2qa0A1 LEU 445 H -0.38 -0.09 0.05 -0.55 8.37 7.39 2qa0A1 LEU 445 HA 0.10 0.09 0.56 -0.75 4.35 4.35 2qa0A1 LEU 445 HB2 -0.27 -0.10 0.17 -0.04 1.64 1.40 2qa0A1 LEU 445 HB3 -0.04 0.10 -0.01 -0.04 1.64 1.65 2qa0A1 LEU 445 HG 0.00 0.07 0.08 -0.04 1.64 1.75 2qa0A1 LEU 445 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2qa0A1 LEU 445 HD23 -0.16 -0.00 0.03 -0.04 0.89 0.71 2qa0A1 TYR 446 H 0.23 0.13 0.19 -0.55 8.29 8.29 2qa0A1 TYR 446 HA 0.07 0.31 0.94 -0.75 4.56 5.14 2qa0A1 TYR 446 HB2 -0.02 -0.05 0.01 -0.04 3.06 2.96 2qa0A1 TYR 446 HB3 0.06 -0.03 -0.03 -0.04 2.98 2.93 2qa0A1 TYR 446 HD2 0.01 -0.05 -0.31 -0.04 7.15 6.77 2qa0A1 TYR 446 HE2 0.02 0.03 -0.09 -0.04 6.85 6.76 2qa0A1 TYR 447 H -0.00 0.55 0.37 -0.55 8.29 8.66 2qa0A1 TYR 447 HA 0.16 0.13 0.74 -0.75 4.56 4.84 2qa0A1 TYR 447 HB2 0.05 0.05 0.09 -0.04 3.06 3.21 2qa0A1 TYR 447 HB3 0.04 0.05 -0.11 -0.04 2.98 2.93 2qa0A1 TYR 447 HD2 0.01 0.10 -0.23 -0.04 7.15 6.99 2qa0A1 TYR 447 HE2 -0.01 -0.01 -0.37 -0.04 6.85 6.42 2qa0A1 LEU 448 H 0.23 0.17 0.14 -0.55 8.37 8.37 2qa0A1 LEU 448 HA -0.40 0.06 0.58 -0.75 4.35 3.83 2qa0A1 LEU 448 HB2 0.09 -0.01 0.19 -0.04 1.64 1.87 2qa0A1 LEU 448 HB3 0.01 0.03 0.12 -0.04 1.64 1.75 2qa0A1 LEU 448 HG -0.10 -0.02 0.04 -0.04 1.64 1.51 2qa0A1 LEU 448 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2qa0A1 LEU 448 HD23 -0.49 0.01 0.02 -0.04 0.89 0.39 2qa0A1 SER 449 H -0.34 0.61 0.58 -0.55 8.46 8.76 2qa0A1 SER 449 HA 0.04 0.20 0.87 -0.75 4.49 4.85 2qa0A1 SER 449 HB2 -0.09 -0.02 -0.04 -0.04 3.95 3.76 2qa0A1 SER 449 HB3 -0.60 -0.01 -0.08 -0.04 3.93 3.20 2qa0A1 ARG 450 H -0.25 0.47 0.29 -0.55 8.46 8.42 2qa0A1 ARG 450 HA -0.07 0.19 0.87 -0.75 4.34 4.58 2qa0A1 ARG 450 HB2 -0.07 0.08 -0.20 -0.04 1.90 1.67 2qa0A1 ARG 450 HB3 -0.12 -0.13 0.00 -0.04 1.80 1.52 2qa0A1 ARG 450 HG2 -0.07 -0.14 -0.30 -0.04 1.67 1.12 2qa0A1 ARG 450 HG3 -0.04 0.08 0.06 -0.04 1.67 1.73 2qa0A1 ARG 450 HD2 -0.05 -0.09 -0.23 -0.04 3.22 2.80 2qa0A1 ARG 450 HD3 -0.03 0.11 -0.15 -0.04 3.22 3.10 2qa0A1 THR 451 H -0.06 0.14 0.16 -0.55 8.28 7.98 2qa0A1 THR 451 HA -0.09 0.34 1.00 -0.75 4.39 4.88 2qa0A1 THR 451 HB -0.04 0.00 0.05 -0.04 4.32 4.29 2qa0A1 THR 451 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.14 2qa0A1 GLN 452 H -0.04 0.11 0.11 -0.55 8.47 8.11 2qa0A1 GLN 452 HA -0.03 0.15 0.79 -0.75 4.36 4.53 2qa0A1 GLN 452 HB2 -0.02 0.02 -0.29 -0.04 2.15 1.82 2qa0A1 GLN 452 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.88 2qa0A1 GLN 452 HG2 -0.01 0.22 -0.20 -0.04 2.40 2.36 2qa0A1 GLN 452 HG3 -0.01 -0.05 -0.36 -0.04 2.39 1.92 2qa0A1 GLN 452 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 2qa0A1 GLN 452 HE22 -0.01 0.01 -0.19 -0.04 7.69 7.46 2qa0A1 THR 453 H -0.02 0.63 0.17 -0.55 8.28 8.51 2qa0A1 THR 453 HA -0.02 0.06 0.38 -0.75 4.39 4.06 2qa0A1 THR 453 HB -0.01 -0.18 0.08 -0.04 4.32 4.17 2qa0A1 THR 453 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 2qa0A1 THR 454 H -0.01 -0.01 0.16 -0.55 8.28 7.87 2qa0A1 THR 454 HA -0.01 0.30 0.95 -0.75 4.39 4.88 2qa0A1 THR 454 HB -0.01 0.09 -0.10 -0.04 4.32 4.26 2qa0A1 THR 454 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.12 2qa0A1 GLY 455 H -0.01 -0.03 0.07 -0.55 8.43 7.92 2qa0A1 GLY 455 HA2 -0.00 0.08 0.23 -0.51 4.01 3.81 2qa0A1 GLY 455 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 2qa0A1 GLY 456 H -0.00 0.37 -0.43 -0.55 8.43 7.82 2qa0A1 GLY 456 HA2 -0.00 0.07 0.31 -0.51 4.01 3.88 2qa0A1 GLY 456 HA3 -0.00 0.08 0.87 -0.51 4.01 4.45 2qa0A1 THR 457 H -0.00 0.08 0.10 -0.55 8.28 7.91 2qa0A1 THR 457 HA -0.00 0.31 1.01 -0.75 4.39 4.95 2qa0A1 THR 457 HB -0.00 -0.00 0.02 -0.04 4.32 4.29 2qa0A1 THR 457 HG23 -0.00 0.02 0.10 -0.04 1.22 1.29 2qa0A1 ALA 458 H -0.00 0.01 -0.05 -0.55 8.40 7.81 2qa0A1 ALA 458 HA -0.00 0.21 0.54 -0.75 4.34 4.33 2qa0A1 ALA 458 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2qa0A1 ASN 459 H -0.01 0.09 -1.02 -0.55 8.53 7.06 2qa0A1 ASN 459 HA -0.01 -0.12 0.18 -0.75 4.76 4.07 2qa0A1 ASN 459 HB2 -0.01 0.04 -0.03 -0.04 2.88 2.85 2qa0A1 ASN 459 HB3 -0.01 0.10 -0.15 -0.04 2.79 2.70 2qa0A1 ASN 459 HD21 -0.01 0.13 -0.05 -0.04 7.03 7.06 2qa0A1 ASN 459 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2qa0A1 THR 460 H -0.01 0.06 0.22 -0.55 8.28 8.01 2qa0A1 THR 460 HA -0.01 0.23 0.92 -0.75 4.39 4.78 2qa0A1 THR 460 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2qa0A1 THR 460 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 2qa0A1 GLN 461 H -0.01 0.11 0.18 -0.55 8.47 8.20 2qa0A1 GLN 461 HA -0.02 0.19 0.67 -0.75 4.36 4.44 2qa0A1 GLN 461 HB2 -0.02 0.09 0.11 -0.04 2.15 2.30 2qa0A1 GLN 461 HB3 -0.01 0.02 0.17 -0.04 2.02 2.15 2qa0A1 GLN 461 HG2 -0.01 -0.04 0.10 -0.04 2.40 2.41 2qa0A1 GLN 461 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 2qa0A1 GLN 461 HE21 -0.01 0.02 0.06 -0.04 6.97 7.01 2qa0A1 GLN 461 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 2qa0A1 THR 462 H -0.03 0.75 0.16 -0.55 8.28 8.60 2qa0A1 THR 462 HA -0.02 0.10 0.49 -0.75 4.39 4.21 2qa0A1 THR 462 HB -0.02 0.06 -0.25 -0.04 4.32 4.07 2qa0A1 THR 462 HG23 -0.05 -0.04 -0.62 -0.04 1.22 0.48 2qa0A1 LEU 463 H -0.03 0.21 0.05 -0.55 8.37 8.04 2qa0A1 LEU 463 HA -0.20 0.30 0.93 -0.75 4.35 4.63 2qa0A1 LEU 463 HB2 0.02 -0.06 0.03 -0.04 1.64 1.58 2qa0A1 LEU 463 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 2qa0A1 LEU 463 HG -0.03 -0.01 0.01 -0.04 1.64 1.58 2qa0A1 LEU 463 HD13 -0.06 0.03 0.03 -0.04 0.93 0.88 2qa0A1 LEU 463 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 2qa0A1 GLY 464 H -0.36 0.73 0.30 -0.55 8.43 8.56 2qa0A1 GLY 464 HA2 -0.11 0.18 0.97 -0.51 4.01 4.54 2qa0A1 GLY 464 HA3 -0.16 0.00 0.29 -0.51 4.01 3.64 2qa0A1 PHE 465 H 0.10 0.25 0.20 -0.55 8.34 8.34 2qa0A1 PHE 465 HA -0.13 0.20 1.19 -0.75 4.62 5.12 2qa0A1 PHE 465 HB2 -0.13 -0.01 0.03 -0.04 3.15 3.00 2qa0A1 PHE 465 HB3 0.01 0.04 -0.03 -0.04 3.06 3.03 2qa0A1 PHE 465 HD2 -0.05 0.01 -0.27 -0.04 7.28 6.93 2qa0A1 PHE 465 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 2qa0A1 PHE 465 HZ -0.02 0.02 -0.07 -0.04 7.32 7.20 2qa0A1 SER 466 H -0.26 0.56 0.35 -0.55 8.46 8.56 2qa0A1 SER 466 HA 0.11 0.17 0.82 -0.75 4.49 4.83 2qa0A1 SER 466 HB2 -0.49 0.02 -0.10 -0.04 3.95 3.34 2qa0A1 SER 466 HB3 -0.07 0.03 0.05 -0.04 3.93 3.89 2qa0A1 GLN 467 H -0.14 0.15 0.13 -0.55 8.47 8.07 2qa0A1 GLN 467 HA -0.22 0.29 0.93 -0.75 4.36 4.60 2qa0A1 GLN 467 HB2 -0.20 -0.11 0.13 -0.04 2.15 1.93 2qa0A1 GLN 467 HB3 -0.20 0.17 0.03 -0.04 2.02 1.98 2qa0A1 GLN 467 HG2 -0.94 0.18 -0.34 -0.04 2.40 1.26 2qa0A1 GLN 467 HG3 -1.42 -0.16 -0.17 -0.04 2.39 0.60 2qa0A1 GLN 467 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 2qa0A1 GLN 467 HE22 -0.25 0.15 -0.09 -0.04 7.69 7.46 2qa0A1 GLY 468 H 0.11 0.20 0.13 -0.55 8.43 8.33 2qa0A1 GLY 468 HA2 0.13 0.03 0.39 -0.51 4.01 4.05 2qa0A1 GLY 468 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2qa0A1 GLY 469 H 0.00 0.10 0.14 -0.55 8.43 8.13 2qa0A1 GLY 469 HA2 -0.02 0.24 0.57 -0.51 4.01 4.30 2qa0A1 GLY 469 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2qa0A1 PRO 470 HA -0.01 0.09 0.38 -0.51 4.44 4.39 2qa0A1 PRO 470 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 2qa0A1 PRO 470 HB3 -0.00 0.63 0.24 -0.04 2.02 2.85 2qa0A1 PRO 470 HG2 0.00 -0.07 0.05 -0.04 2.03 1.97 2qa0A1 PRO 470 HG3 -0.00 0.10 0.02 -0.04 2.03 2.11 2qa0A1 PRO 470 HD2 -0.00 0.05 0.06 -0.04 3.68 3.75 2qa0A1 PRO 470 HD3 -0.01 0.23 -0.20 -0.04 3.65 3.63 2qa0A1 ASN 471 H 0.00 0.08 -0.30 -0.55 8.53 7.76 2qa0A1 ASN 471 HA -0.00 0.24 0.85 -0.75 4.76 5.10 2qa0A1 ASN 471 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 2qa0A1 ASN 471 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 2qa0A1 ASN 471 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2qa0A1 ASN 471 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2qa0A1 THR 472 H -0.01 0.51 -0.25 -0.55 8.28 7.98 2qa0A1 THR 472 HA -0.03 0.23 0.92 -0.75 4.39 4.75 2qa0A1 THR 472 HB -0.06 -0.04 0.21 -0.04 4.32 4.39 2qa0A1 THR 472 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 2qa0A1 MET 473 H -0.03 0.27 -0.16 -0.55 8.47 8.00 2qa0A1 MET 473 HA -0.06 0.05 0.38 -0.75 4.52 4.14 2qa0A1 MET 473 HB2 -0.03 -0.00 0.03 -0.04 2.15 2.11 2qa0A1 MET 473 HB3 -0.03 0.09 0.09 -0.04 2.03 2.14 2qa0A1 MET 473 HG2 -0.02 -0.01 -0.05 -0.04 2.63 2.50 2qa0A1 MET 473 HG3 -0.02 0.13 0.03 -0.04 2.56 2.67 2qa0A1 MET 473 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 2qa0A1 ALA 474 H -0.06 0.04 -0.33 -0.55 8.40 7.50 2qa0A1 ALA 474 HA -0.06 0.17 0.51 -0.75 4.34 4.21 2qa0A1 ALA 474 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.35 2qa0A1 ASN 475 H -0.18 0.24 -0.30 -0.55 8.53 7.75 2qa0A1 ASN 475 HA -0.28 0.16 0.65 -0.75 4.76 4.54 2qa0A1 ASN 475 HB2 -0.61 0.04 0.05 -0.04 2.88 2.32 2qa0A1 ASN 475 HB3 -1.50 -0.04 -0.01 -0.04 2.79 1.21 2qa0A1 ASN 475 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.93 2qa0A1 ASN 475 HD22 -0.13 -0.04 0.06 -0.04 7.74 7.59 2qa0A1 GLN 476 H -0.17 0.14 -0.16 -0.55 8.47 7.73 2qa0A1 GLN 476 HA -0.14 -0.14 0.36 -0.75 4.36 3.69 2qa0A1 GLN 476 HB2 -0.09 0.20 0.08 -0.04 2.15 2.30 2qa0A1 GLN 476 HB3 -0.08 0.12 -0.06 -0.04 2.02 1.96 2qa0A1 GLN 476 HG2 -0.07 -0.13 -0.03 -0.04 2.40 2.13 2qa0A1 GLN 476 HG3 -0.08 0.03 -0.08 -0.04 2.39 2.22 2qa0A1 GLN 476 HE21 -0.03 0.04 -0.27 -0.04 6.97 6.67 2qa0A1 GLN 476 HE22 -0.04 0.08 -0.32 -0.04 7.69 7.38 2qa0A1 ALA 477 H -0.08 -0.04 0.16 -0.55 8.40 7.89 2qa0A1 ALA 477 HA -0.07 0.12 0.54 -0.75 4.34 4.18 2qa0A1 ALA 477 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 2qa0A1 LYS 478 H -0.09 0.25 0.23 -0.55 8.42 8.26 2qa0A1 LYS 478 HA -0.11 0.10 0.81 -0.75 4.32 4.37 2qa0A1 LYS 478 HB2 -0.05 0.10 0.04 -0.04 1.87 1.92 2qa0A1 LYS 478 HB3 -0.04 -0.10 0.14 -0.04 1.79 1.75 2qa0A1 LYS 478 HG2 -0.04 -0.04 -0.18 -0.04 1.46 1.16 2qa0A1 LYS 478 HG3 -0.06 0.25 -0.45 -0.04 1.46 1.16 2qa0A1 LYS 478 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 2qa0A1 LYS 478 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 2qa0A1 LYS 478 HE2 -0.02 -0.09 0.09 -0.04 2.99 2.93 2qa0A1 LYS 478 HE3 -0.03 -0.08 -0.01 -0.04 2.99 2.83 2qa0A1 ASN 479 H -0.29 0.11 0.17 -0.55 8.53 7.96 2qa0A1 ASN 479 HA -0.49 0.19 0.83 -0.75 4.76 4.53 2qa0A1 ASN 479 HB2 -0.98 -0.01 0.11 -0.04 2.88 1.95 2qa0A1 ASN 479 HB3 -1.84 0.02 0.07 -0.04 2.79 1.00 2qa0A1 ASN 479 HD21 -0.13 -0.03 -0.03 -0.04 7.03 6.80 2qa0A1 ASN 479 HD22 -0.15 0.02 0.01 -0.04 7.74 7.57 2qa0A1 TRP 480 H -0.16 0.03 0.04 -0.55 7.97 7.33 2qa0A1 TRP 480 HA 0.03 0.29 1.10 -0.75 4.62 5.29 2qa0A1 TRP 480 HB2 0.00 -0.05 -0.01 -0.04 3.23 3.13 2qa0A1 TRP 480 HB3 0.02 0.23 0.20 -0.04 3.23 3.64 2qa0A1 TRP 480 HD1 -0.02 0.02 0.02 -0.04 7.22 7.19 2qa0A1 TRP 480 HE1 -0.02 -0.03 -0.02 -0.04 10.20 10.09 2qa0A1 TRP 480 HE3 0.02 0.20 0.10 -0.04 7.59 7.88 2qa0A1 TRP 480 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.32 2qa0A1 TRP 480 HZ3 0.01 -0.06 0.02 -0.04 7.13 7.06 2qa0A1 TRP 480 HH2 -0.00 -0.05 -0.00 -0.04 7.19 7.10 2qa0A1 LEU 481 H 0.36 0.64 0.20 -0.55 8.37 9.02 2qa0A1 LEU 481 HA 0.15 0.13 0.80 -0.75 4.35 4.68 2qa0A1 LEU 481 HB2 0.21 -0.04 -0.26 -0.04 1.64 1.51 2qa0A1 LEU 481 HB3 0.27 0.15 -0.13 -0.04 1.64 1.90 2qa0A1 LEU 481 HG 0.24 -0.00 -0.03 -0.04 1.64 1.80 2qa0A1 LEU 481 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2qa0A1 LEU 481 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.83 2qa0A1 PRO 482 HA 0.14 0.17 0.70 -0.51 4.44 4.94 2qa0A1 PRO 482 HB2 -0.02 0.05 0.05 -0.04 2.28 2.33 2qa0A1 PRO 482 HB3 0.04 0.08 0.06 -0.04 2.02 2.15 2qa0A1 PRO 482 HG2 -0.13 0.02 0.06 -0.04 2.03 1.94 2qa0A1 PRO 482 HG3 0.01 -0.04 0.03 -0.04 2.03 1.99 2qa0A1 PRO 482 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2qa0A1 PRO 482 HD3 0.06 0.10 0.20 -0.04 3.65 3.96 2qa0A1 GLY 483 H 0.21 0.39 0.45 -0.55 8.43 8.94 2qa0A1 GLY 483 HA2 0.29 -0.07 0.29 -0.51 4.01 4.01 2qa0A1 GLY 483 HA3 0.22 -0.03 0.40 -0.51 4.01 4.09 2qa0A1 PRO 484 HA -0.15 0.14 0.40 -0.51 4.44 4.31 2qa0A1 PRO 484 HB2 -0.19 0.01 0.00 -0.04 2.28 2.06 2qa0A1 PRO 484 HB3 -0.24 -0.11 0.03 -0.04 2.02 1.66 2qa0A1 PRO 484 HG2 -0.49 0.05 0.02 -0.04 2.03 1.57 2qa0A1 PRO 484 HG3 -0.72 -0.04 0.03 -0.04 2.03 1.27 2qa0A1 PRO 484 HD2 -0.68 0.06 0.16 -0.04 3.68 3.18 2qa0A1 PRO 484 HD3 -0.47 0.05 0.10 -0.04 3.65 3.29 2qa0A1 CYS 485 H -0.08 0.52 0.32 -0.55 8.50 8.72 2qa0A1 CYS 485 HA 0.07 0.21 0.79 -0.75 4.58 4.90 2qa0A1 CYS 485 HB2 0.24 0.17 -0.16 -0.04 2.97 3.18 2qa0A1 CYS 485 HB3 0.14 -0.11 -0.00 -0.04 2.97 2.95 2qa0A1 TYR 486 H 0.12 0.27 -0.08 -0.55 8.29 8.05 2qa0A1 TYR 486 HA -0.02 0.06 0.74 -0.75 4.56 4.59 2qa0A1 TYR 486 HB2 -0.02 -0.05 -0.20 -0.04 3.06 2.75 2qa0A1 TYR 486 HB3 0.00 0.04 0.16 -0.04 2.98 3.14 2qa0A1 TYR 486 HD2 -0.00 0.02 0.05 -0.04 7.15 7.17 2qa0A1 TYR 486 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2qa0A1 ARG 487 H -0.07 0.51 0.16 -0.55 8.46 8.50 2qa0A1 ARG 487 HA -0.02 0.14 0.34 -0.75 4.34 4.05 2qa0A1 ARG 487 HB2 -0.04 0.07 0.06 -0.04 1.90 1.95 2qa0A1 ARG 487 HB3 -0.11 -0.06 0.14 -0.04 1.80 1.73 2qa0A1 ARG 487 HG2 -0.09 -0.14 -0.22 -0.04 1.67 1.19 2qa0A1 ARG 487 HG3 -0.07 0.19 -0.50 -0.04 1.67 1.25 2qa0A1 ARG 487 HD2 -0.06 0.10 -0.38 -0.04 3.22 2.84 2qa0A1 ARG 487 HD3 -0.04 0.13 -0.39 -0.04 3.22 2.89 2qa0A1 GLN 488 H -0.01 0.75 0.42 -0.55 8.47 9.08 2qa0A1 GLN 488 HA -0.04 0.12 0.92 -0.75 4.36 4.60 2qa0A1 GLN 488 HB2 0.03 0.03 0.03 -0.04 2.15 2.19 2qa0A1 GLN 488 HB3 0.03 -0.20 0.09 -0.04 2.02 1.89 2qa0A1 GLN 488 HG2 0.05 0.15 -0.08 -0.04 2.40 2.47 2qa0A1 GLN 488 HG3 0.07 0.07 0.02 -0.04 2.39 2.52 2qa0A1 GLN 488 HE21 0.10 0.34 -0.08 -0.04 6.97 7.29 2qa0A1 GLN 488 HE22 0.14 -0.01 -0.01 -0.04 7.69 7.77 2qa0A1 GLN 489 H -0.03 0.13 0.19 -0.55 8.47 8.21 2qa0A1 GLN 489 HA -0.10 0.08 0.57 -0.75 4.36 4.16 2qa0A1 GLN 489 HB2 -0.07 0.15 0.14 -0.04 2.15 2.33 2qa0A1 GLN 489 HB3 0.00 -0.07 0.10 -0.04 2.02 2.01 2qa0A1 GLN 489 HG2 -0.22 -0.06 0.01 -0.04 2.40 2.09 2qa0A1 GLN 489 HG3 -0.13 0.15 -0.10 -0.04 2.39 2.27 2qa0A1 GLN 489 HE21 -0.16 -0.03 0.02 -0.04 6.97 6.77 2qa0A1 GLN 489 HE22 -0.16 0.04 0.03 -0.04 7.69 7.56 2qa0A1 ARG 490 H -0.14 0.11 0.22 -0.55 8.46 8.09 2qa0A1 ARG 490 HA -0.12 0.21 0.61 -0.75 4.34 4.28 2qa0A1 ARG 490 HB2 -0.19 0.09 0.10 -0.04 1.90 1.86 2qa0A1 ARG 490 HB3 -0.27 -0.04 0.09 -0.04 1.80 1.54 2qa0A1 ARG 490 HG2 -0.33 -0.04 -0.15 -0.04 1.67 1.11 2qa0A1 ARG 490 HG3 -0.14 0.03 -0.01 -0.04 1.67 1.50 2qa0A1 ARG 490 HD2 -1.10 -0.05 -0.05 -0.04 3.22 1.98 2qa0A1 ARG 490 HD3 -0.39 0.05 -0.02 -0.04 3.22 2.81 2qa0A1 VAL 491 H -0.25 0.39 0.30 -0.55 8.24 8.13 2qa0A1 VAL 491 HA -0.01 0.05 0.66 -0.75 4.13 4.07 2qa0A1 VAL 491 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 2qa0A1 VAL 491 HG13 -0.38 0.08 -0.27 -0.04 0.97 0.37 2qa0A1 VAL 491 HG23 -0.50 0.02 -0.21 -0.04 0.95 0.21 2qa0A1 SER 492 H 0.10 0.11 0.06 -0.55 8.46 8.19 2qa0A1 SER 492 HA 0.14 0.42 0.81 -0.75 4.49 5.11 2qa0A1 SER 492 HB2 0.36 0.04 -0.06 -0.04 3.95 4.25 2qa0A1 SER 492 HB3 0.12 0.04 -0.05 -0.04 3.93 3.99 2qa0A1 THR 493 H -0.04 0.43 0.27 -0.55 8.28 8.38 2qa0A1 THR 493 HA -0.15 0.15 0.59 -0.75 4.39 4.22 2qa0A1 THR 493 HB -0.54 -0.06 0.13 -0.04 4.32 3.81 2qa0A1 THR 493 HG23 0.02 0.06 -0.00 -0.04 1.22 1.26 2qa0A1 THR 494 H -0.08 0.08 -0.36 -0.55 8.28 7.36 2qa0A1 THR 494 HA -0.07 0.14 0.68 -0.75 4.39 4.39 2qa0A1 THR 494 HB -0.06 -0.01 0.15 -0.04 4.32 4.36 2qa0A1 THR 494 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 2qa0A1 THR 495 H -0.05 0.29 -0.09 -0.55 8.28 7.88 2qa0A1 THR 495 HA 0.01 0.12 0.22 -0.75 4.39 3.99 2qa0A1 THR 495 HB 0.01 0.05 0.01 -0.04 4.32 4.35 2qa0A1 THR 495 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 2qa0A1 GLY 496 H -0.00 0.02 -0.39 -0.55 8.43 7.51 2qa0A1 GLY 496 HA2 0.02 0.08 0.34 -0.51 4.01 3.93 2qa0A1 GLY 496 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 2qa0A1 GLN 497 H 0.02 0.64 -0.24 -0.55 8.47 8.34 2qa0A1 GLN 497 HA 0.04 0.12 0.64 -0.75 4.36 4.40 2qa0A1 GLN 497 HB2 0.09 -0.03 -0.00 -0.04 2.15 2.17 2qa0A1 GLN 497 HB3 0.10 -0.02 0.11 -0.04 2.02 2.16 2qa0A1 GLN 497 HG2 0.02 -0.01 -0.07 -0.04 2.40 2.30 2qa0A1 GLN 497 HG3 -0.00 0.06 0.05 -0.04 2.39 2.46 2qa0A1 GLN 497 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.86 2qa0A1 GLN 497 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 2qa0A1 ASN 498 H 0.05 0.51 -0.25 -0.55 8.53 8.30 2qa0A1 ASN 498 HA 0.07 0.10 0.83 -0.75 4.76 5.00 2qa0A1 ASN 498 HB2 0.10 0.12 0.10 -0.04 2.88 3.17 2qa0A1 ASN 498 HB3 0.26 0.01 0.11 -0.04 2.79 3.13 2qa0A1 ASN 498 HD21 0.05 0.42 -0.00 -0.04 7.03 7.45 2qa0A1 ASN 498 HD22 0.05 -0.03 0.03 -0.04 7.74 7.75 2qa0A1 ASN 499 H 0.03 0.08 0.16 -0.55 8.53 8.26 2qa0A1 ASN 499 HA 0.02 0.05 0.38 -0.75 4.76 4.46 2qa0A1 ASN 499 HB2 -0.12 0.04 0.12 -0.04 2.88 2.87 2qa0A1 ASN 499 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.69 2qa0A1 ASN 499 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 2qa0A1 ASN 499 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 2qa0A1 ASN 500 H 0.05 0.11 0.12 -0.55 8.53 8.26 2qa0A1 ASN 500 HA 0.08 0.19 0.73 -0.75 4.76 5.01 2qa0A1 ASN 500 HB2 0.04 0.06 0.12 -0.04 2.88 3.06 2qa0A1 ASN 500 HB3 0.04 -0.04 0.25 -0.04 2.79 2.99 2qa0A1 ASN 500 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 2qa0A1 ASN 500 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 2qa0A1 SER 501 H 0.17 0.59 0.13 -0.55 8.46 8.80 2qa0A1 SER 501 HA 0.08 0.10 0.45 -0.75 4.49 4.35 2qa0A1 SER 501 HB2 0.12 -0.05 0.01 -0.04 3.95 3.99 2qa0A1 SER 501 HB3 0.09 0.13 -0.14 -0.04 3.93 3.97 2qa0A1 ASN 502 H 0.08 0.21 0.06 -0.55 8.53 8.32 2qa0A1 ASN 502 HA -0.09 0.17 0.86 -0.75 4.76 4.95 2qa0A1 ASN 502 HB2 0.02 0.03 0.09 -0.04 2.88 2.97 2qa0A1 ASN 502 HB3 0.04 0.01 0.25 -0.04 2.79 3.04 2qa0A1 ASN 502 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 2qa0A1 ASN 502 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 2qa0A1 PHE 503 H -0.46 0.33 -0.02 -0.55 8.34 7.64 2qa0A1 PHE 503 HA 0.04 0.17 0.93 -0.75 4.62 5.01 2qa0A1 PHE 503 HB2 -0.02 0.01 0.05 -0.04 3.15 3.15 2qa0A1 PHE 503 HB3 -0.00 0.01 -0.14 -0.04 3.06 2.89 2qa0A1 PHE 503 HD2 -0.01 -0.04 -0.25 -0.04 7.28 6.94 2qa0A1 PHE 503 HE2 -0.04 0.14 -0.01 -0.04 7.38 7.42 2qa0A1 PHE 503 HZ -0.04 -0.01 0.06 -0.04 7.32 7.29 2qa0A1 ALA 504 H -0.22 0.11 -0.08 -0.55 8.40 7.66 2qa0A1 ALA 504 HA -0.01 0.12 0.27 -0.75 4.34 3.97 2qa0A1 ALA 504 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2qa0A1 TRP 505 H 0.24 -0.00 -0.31 -0.55 7.97 7.36 2qa0A1 TRP 505 HA 0.02 0.26 0.81 -0.75 4.62 4.96 2qa0A1 TRP 505 HB2 0.00 0.02 -0.02 -0.04 3.23 3.20 2qa0A1 TRP 505 HB3 0.01 -0.06 0.06 -0.04 3.23 3.20 2qa0A1 TRP 505 HD1 0.01 -0.03 -0.15 -0.04 7.22 7.01 2qa0A1 TRP 505 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.08 2qa0A1 TRP 505 HE3 0.00 0.01 -0.03 -0.04 7.59 7.53 2qa0A1 TRP 505 HZ2 0.01 -0.05 -0.05 -0.04 7.44 7.31 2qa0A1 TRP 505 HZ3 -0.02 -0.03 -0.07 -0.04 7.13 6.98 2qa0A1 TRP 505 HH2 -0.02 0.19 -0.18 -0.04 7.19 7.14 2qa0A1 THR 506 H 0.20 0.01 -0.02 -0.55 8.28 7.92 2qa0A1 THR 506 HA -0.15 0.10 0.38 -0.75 4.39 3.97 2qa0A1 THR 506 HB 0.04 0.03 0.06 -0.04 4.32 4.40 2qa0A1 THR 506 HG23 0.18 -0.01 0.07 -0.04 1.22 1.41 2qa0A1 ALA 507 H 0.08 0.59 -0.23 -0.55 8.40 8.30 2qa0A1 ALA 507 HA -0.07 0.17 0.77 -0.75 4.34 4.46 2qa0A1 ALA 507 HB3 0.07 -0.02 0.02 -0.04 1.41 1.44 2qa0A1 GLY 508 H -0.16 0.21 -0.61 -0.55 8.43 7.31 2qa0A1 GLY 508 HA2 -0.03 -0.06 0.43 -0.51 4.01 3.84 2qa0A1 GLY 508 HA3 -0.15 0.09 0.28 -0.51 4.01 3.72 2qa0A1 THR 509 H -0.03 0.07 0.20 -0.55 8.28 7.97 2qa0A1 THR 509 HA -0.09 0.10 0.64 -0.75 4.39 4.29 2qa0A1 THR 509 HB 0.05 -0.02 0.19 -0.04 4.32 4.51 2qa0A1 THR 509 HG23 0.08 0.03 -0.07 -0.04 1.22 1.22 2qa0A1 LYS 510 H -0.02 0.21 0.21 -0.55 8.42 8.27 2qa0A1 LYS 510 HA -0.01 0.07 1.10 -0.75 4.32 4.72 2qa0A1 LYS 510 HB2 -0.12 -0.08 -0.14 -0.04 1.87 1.50 2qa0A1 LYS 510 HB3 -0.18 0.16 -0.07 -0.04 1.79 1.66 2qa0A1 LYS 510 HG2 -0.39 -0.04 -0.62 -0.04 1.46 0.37 2qa0A1 LYS 510 HG3 -0.30 0.25 -0.36 -0.04 1.46 1.01 2qa0A1 LYS 510 HD2 -0.44 -0.06 -0.14 -0.04 1.69 1.01 2qa0A1 LYS 510 HD3 -0.84 -0.08 -0.25 -0.04 1.68 0.47 2qa0A1 LYS 510 HE2 -2.10 -0.16 -0.10 -0.04 2.99 0.59 2qa0A1 LYS 510 HE3 -1.65 -0.02 -0.06 -0.04 2.99 1.22 2qa0A1 TYR 511 H -0.18 0.59 0.31 -0.55 8.29 8.46 2qa0A1 TYR 511 HA 0.11 0.15 0.87 -0.75 4.56 4.94 2qa0A1 TYR 511 HB2 0.02 -0.02 0.05 -0.04 3.06 3.07 2qa0A1 TYR 511 HB3 0.00 0.03 -0.05 -0.04 2.98 2.92 2qa0A1 TYR 511 HD2 0.03 -0.03 -0.34 -0.04 7.15 6.77 2qa0A1 TYR 511 HE2 0.04 0.03 -0.07 -0.04 6.85 6.80 2qa0A1 HIS 512 H 0.32 0.18 0.11 -0.55 8.41 8.47 2qa0A1 HIS 512 HA 0.11 0.24 0.83 -0.75 4.63 5.05 2qa0A1 HIS 512 HB2 0.07 0.02 -0.07 -0.04 3.26 3.24 2qa0A1 HIS 512 HB3 0.08 -0.02 0.14 -0.04 3.20 3.37 2qa0A1 HIS 512 HD2 0.05 -0.01 -0.07 -0.04 6.97 6.89 2qa0A1 HIS 512 HE1 0.05 0.11 -0.25 -0.04 7.75 7.62 2qa0A1 LEU 513 H 0.02 0.82 0.22 -0.55 8.37 8.89 2qa0A1 LEU 513 HA -0.00 0.08 0.92 -0.75 4.35 4.59 2qa0A1 LEU 513 HB2 0.35 -0.02 -0.15 -0.04 1.64 1.77 2qa0A1 LEU 513 HB3 0.17 0.07 0.09 -0.04 1.64 1.93 2qa0A1 LEU 513 HG 0.06 0.02 -0.05 -0.04 1.64 1.62 2qa0A1 LEU 513 HD13 0.08 0.01 -0.11 -0.04 0.93 0.86 2qa0A1 LEU 513 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 2qa0A1 ASN 514 H -0.07 0.16 0.11 -0.55 8.53 8.19 2qa0A1 ASN 514 HA -0.05 0.00 0.35 -0.75 4.76 4.31 2qa0A1 ASN 514 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 2qa0A1 ASN 514 HB3 0.01 0.15 -0.04 -0.04 2.79 2.87 2qa0A1 ASN 514 HD21 0.02 -0.02 0.09 -0.04 7.03 7.08 2qa0A1 ASN 514 HD22 0.03 0.06 0.10 -0.04 7.74 7.89 2qa0A1 GLY 515 H -0.35 0.06 -0.24 -0.55 8.43 7.36 2qa0A1 GLY 515 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 2qa0A1 GLY 515 HA3 0.00 0.16 0.56 -0.51 4.01 4.22 2qa0A1 ARG 516 H -0.05 0.61 -0.43 -0.55 8.46 8.03 2qa0A1 ARG 516 HA 0.11 0.14 1.11 -0.75 4.34 4.95 2qa0A1 ARG 516 HB2 0.08 0.09 0.09 -0.04 1.90 2.11 2qa0A1 ARG 516 HB3 0.06 0.01 -0.13 -0.04 1.80 1.70 2qa0A1 ARG 516 HG2 0.04 0.00 -0.01 -0.04 1.67 1.66 2qa0A1 ARG 516 HG3 0.05 0.10 0.08 -0.04 1.67 1.85 2qa0A1 ARG 516 HD2 0.08 -0.05 -0.04 -0.04 3.22 3.17 2qa0A1 ARG 516 HD3 0.07 0.17 0.00 -0.04 3.22 3.42 2qa0A1 ASN 517 H 0.19 0.08 0.19 -0.55 8.53 8.45 2qa0A1 ASN 517 HA 0.08 0.32 1.11 -0.75 4.76 5.51 2qa0A1 ASN 517 HB2 0.29 -0.06 0.05 -0.04 2.88 3.12 2qa0A1 ASN 517 HB3 0.02 0.07 -0.04 -0.04 2.79 2.79 2qa0A1 ASN 517 HD21 0.18 0.00 -0.11 -0.04 7.03 7.06 2qa0A1 ASN 517 HD22 0.24 -0.04 -0.00 -0.04 7.74 7.89 2qa0A1 SER 518 H -0.31 0.51 0.37 -0.55 8.46 8.48 2qa0A1 SER 518 HA 0.06 0.16 0.92 -0.75 4.49 4.87 2qa0A1 SER 518 HB2 -1.44 -0.05 0.00 -0.04 3.95 2.42 2qa0A1 SER 518 HB3 -0.23 0.08 0.09 -0.04 3.93 3.82 2qa0A1 LEU 519 H 0.09 0.13 0.16 -0.55 8.37 8.20 2qa0A1 LEU 519 HA -0.04 0.19 0.53 -0.75 4.35 4.27 2qa0A1 LEU 519 HB2 0.14 -0.05 0.19 -0.04 1.64 1.88 2qa0A1 LEU 519 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 2qa0A1 LEU 519 HG 0.08 0.05 0.01 -0.04 1.64 1.74 2qa0A1 LEU 519 HD13 0.07 0.02 -0.07 -0.04 0.93 0.91 2qa0A1 LEU 519 HD23 0.19 -0.01 0.00 -0.04 0.89 1.04 2qa0A1 ALA 520 H 0.07 0.71 0.28 -0.55 8.40 8.91 2qa0A1 ALA 520 HA 0.22 0.05 0.65 -0.75 4.34 4.50 2qa0A1 ALA 520 HB3 0.19 -0.02 0.01 -0.04 1.41 1.55 2qa0A1 ASN 521 H 0.10 0.41 -0.25 -0.55 8.53 8.25 2qa0A1 ASN 521 HA 0.08 0.38 0.85 -0.75 4.76 5.31 2qa0A1 ASN 521 HB2 0.07 -0.03 -0.14 -0.04 2.88 2.74 2qa0A1 ASN 521 HB3 0.07 -0.00 0.04 -0.04 2.79 2.85 2qa0A1 ASN 521 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 2qa0A1 ASN 521 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 2qa0A1 PRO 522 HA 0.07 0.29 0.34 -0.51 4.44 4.63 2qa0A1 PRO 522 HB2 0.07 0.10 -0.30 -0.04 2.28 2.11 2qa0A1 PRO 522 HB3 0.04 -0.06 -0.32 -0.04 2.02 1.64 2qa0A1 PRO 522 HG2 0.06 0.27 -0.21 -0.04 2.03 2.11 2qa0A1 PRO 522 HG3 0.05 -0.03 -0.11 -0.04 2.03 1.90 2qa0A1 PRO 522 HD2 0.05 0.00 0.11 -0.04 3.68 3.80 2qa0A1 PRO 522 HD3 0.02 0.05 -0.01 -0.04 3.65 3.67 2qa0A1 GLY 523 H 0.07 -0.06 -0.48 -0.55 8.43 7.42 2qa0A1 GLY 523 HA2 0.06 -0.13 0.14 -0.51 4.01 3.56 2qa0A1 GLY 523 HA3 0.09 0.20 0.38 -0.51 4.01 4.18 2qa0A1 ILE 524 H 0.01 0.03 0.07 -0.55 8.25 7.82 2qa0A1 ILE 524 HA 0.01 0.00 0.31 -0.75 4.18 3.75 2qa0A1 ILE 524 HB -0.08 0.04 -0.01 -0.04 1.89 1.80 2qa0A1 ILE 524 HG12 0.06 -0.03 -0.02 -0.04 1.49 1.45 2qa0A1 ILE 524 HG13 0.04 0.08 -0.39 -0.04 1.21 0.89 2qa0A1 ILE 524 HG23 -0.09 -0.02 -0.01 -0.04 0.93 0.77 2qa0A1 ILE 524 HD13 0.00 -0.02 -0.33 -0.04 0.88 0.49 2qa0A1 ALA 525 H 0.02 0.05 0.14 -0.55 8.40 8.07 2qa0A1 ALA 525 HA 0.08 0.13 0.52 -0.75 4.34 4.31 2qa0A1 ALA 525 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 2qa0A1 MET 526 H 0.08 0.31 0.25 -0.55 8.47 8.56 2qa0A1 MET 526 HA 0.06 0.16 0.73 -0.75 4.52 4.72 2qa0A1 MET 526 HB2 0.07 -0.02 -0.01 -0.04 2.15 2.14 2qa0A1 MET 526 HB3 0.06 0.08 -0.12 -0.04 2.03 2.01 2qa0A1 MET 526 HG2 0.05 0.17 -0.16 -0.04 2.63 2.66 2qa0A1 MET 526 HG3 0.05 0.01 -0.63 -0.04 2.56 1.96 2qa0A1 MET 526 HE3 0.09 0.06 -0.06 -0.04 2.10 2.14 2qa0A1 ALA 527 H 0.05 0.50 -0.03 -0.55 8.40 8.37 2qa0A1 ALA 527 HA 0.02 0.13 0.35 -0.75 4.34 4.09 2qa0A1 ALA 527 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 2qa0A1 THR 528 H 0.03 -0.06 -0.07 -0.55 8.28 7.63 2qa0A1 THR 528 HA 0.14 0.17 0.42 -0.75 4.39 4.36 2qa0A1 THR 528 HB 0.17 -0.10 0.14 -0.04 4.32 4.48 2qa0A1 THR 528 HG23 0.31 0.08 0.08 -0.04 1.22 1.66 2qa0A1 HIS 529 H -0.18 0.16 -0.11 -0.55 8.41 7.74 2qa0A1 HIS 529 HA 0.10 0.07 0.45 -0.75 4.63 4.50 2qa0A1 HIS 529 HB2 0.18 -0.07 0.06 -0.04 3.26 3.39 2qa0A1 HIS 529 HB3 0.19 0.34 -0.23 -0.04 3.20 3.45 2qa0A1 HIS 529 HD2 0.13 0.07 -0.15 -0.04 6.97 6.98 2qa0A1 HIS 529 HE1 0.06 -0.07 -0.13 -0.04 7.75 7.57 2qa0A1 LYS 530 H 0.21 0.12 0.05 -0.55 8.42 8.24 2qa0A1 LYS 530 HA 0.03 0.19 0.72 -0.75 4.32 4.51 2qa0A1 LYS 530 HB2 0.05 -0.06 0.17 -0.04 1.87 1.99 2qa0A1 LYS 530 HB3 0.05 0.03 0.05 -0.04 1.79 1.87 2qa0A1 LYS 530 HG2 0.11 -0.04 0.01 -0.04 1.46 1.50 2qa0A1 LYS 530 HG3 0.11 0.17 -0.19 -0.04 1.46 1.51 2qa0A1 LYS 530 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 2qa0A1 LYS 530 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2qa0A1 LYS 530 HE2 0.07 0.03 -0.04 -0.04 2.99 3.01 2qa0A1 LYS 530 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 2qa0A1 ASP 531 H 0.07 0.14 0.11 -0.55 8.40 8.17 2qa0A1 ASP 531 HA 0.11 0.01 0.36 -0.75 4.63 4.36 2qa0A1 ASP 531 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 2qa0A1 ASP 531 HB3 0.06 0.03 -0.01 -0.04 2.70 2.73 2qa0A1 ASP 532 H 0.12 0.12 0.16 -0.55 8.40 8.25 2qa0A1 ASP 532 HA 0.06 -0.01 0.36 -0.75 4.63 4.28 2qa0A1 ASP 532 HB2 0.06 0.27 -0.16 -0.04 2.71 2.84 2qa0A1 ASP 532 HB3 0.03 -0.02 0.17 -0.04 2.70 2.84 2qa0A1 GLU 533 H 0.20 0.45 -0.40 -0.55 8.60 8.30 2qa0A1 GLU 533 HA -0.08 0.21 1.07 -0.75 4.29 4.73 2qa0A1 GLU 533 HB2 0.30 0.00 0.08 -0.04 2.09 2.43 2qa0A1 GLU 533 HB3 0.45 -0.06 0.13 -0.04 1.99 2.47 2qa0A1 GLU 533 HG2 0.16 0.04 -0.27 -0.04 2.34 2.23 2qa0A1 GLU 533 HG3 0.17 0.31 -0.30 -0.04 2.34 2.48 2qa0A1 GLU 534 H -0.19 0.17 -0.25 -0.55 8.60 7.78 2qa0A1 GLU 534 HA -1.07 0.12 0.27 -0.75 4.29 2.84 2qa0A1 GLU 534 HB2 -0.11 0.01 -0.07 -0.04 2.09 1.89 2qa0A1 GLU 534 HB3 -0.09 0.06 0.06 -0.04 1.99 1.97 2qa0A1 GLU 534 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2qa0A1 GLU 534 HG3 -0.06 -0.03 -0.03 -0.04 2.34 2.17 2qa0A1 ARG 535 H -0.28 0.01 -0.50 -0.55 8.46 7.14 2qa0A1 ARG 535 HA -0.09 0.13 0.50 -0.75 4.34 4.12 2qa0A1 ARG 535 HB2 -0.26 -0.21 0.12 -0.04 1.90 1.51 2qa0A1 ARG 535 HB3 -0.22 0.02 0.04 -0.04 1.80 1.60 2qa0A1 ARG 535 HG2 -0.58 -0.01 -0.04 -0.04 1.67 1.00 2qa0A1 ARG 535 HG3 -1.33 0.06 -0.22 -0.04 1.67 0.14 2qa0A1 ARG 535 HD2 -0.34 -0.10 -0.01 -0.04 3.22 2.73 2qa0A1 ARG 535 HD3 -0.27 0.02 -0.00 -0.04 3.22 2.93 2qa0A1 PHE 536 H -0.10 0.52 -0.24 -0.55 8.34 7.97 2qa0A1 PHE 536 HA 0.02 0.26 0.89 -0.75 4.62 5.03 2qa0A1 PHE 536 HB2 0.05 0.07 0.11 -0.04 3.15 3.34 2qa0A1 PHE 536 HB3 0.02 0.00 -0.01 -0.04 3.06 3.04 2qa0A1 PHE 536 HD2 -0.01 0.05 -0.19 -0.04 7.28 7.08 2qa0A1 PHE 536 HE2 -0.02 -0.00 -0.08 -0.04 7.38 7.24 2qa0A1 PHE 536 HZ -0.02 0.01 -0.05 -0.04 7.32 7.23 2qa0A1 PHE 537 H 0.01 0.32 0.32 -0.55 8.34 8.44 2qa0A1 PHE 537 HA 0.16 0.24 0.57 -0.75 4.62 4.84 2qa0A1 PHE 537 HB2 0.12 0.02 0.06 -0.04 3.15 3.30 2qa0A1 PHE 537 HB3 0.13 0.07 -0.31 -0.04 3.06 2.91 2qa0A1 PHE 537 HD2 0.08 0.16 -0.33 -0.04 7.28 7.16 2qa0A1 PHE 537 HE2 0.04 0.02 -0.21 -0.04 7.38 7.19 2qa0A1 PHE 537 HZ 0.06 -0.06 -0.12 -0.04 7.32 7.15 2qa0A1 PRO 538 HA 0.02 0.21 0.41 -0.51 4.44 4.57 2qa0A1 PRO 538 HB2 0.15 -0.21 0.08 -0.04 2.28 2.26 2qa0A1 PRO 538 HB3 0.08 0.10 -0.00 -0.04 2.02 2.16 2qa0A1 PRO 538 HG2 0.13 0.18 0.04 -0.04 2.03 2.34 2qa0A1 PRO 538 HG3 0.11 0.01 -0.03 -0.04 2.03 2.08 2qa0A1 PRO 538 HD2 0.29 0.06 0.12 -0.04 3.68 4.11 2qa0A1 PRO 538 HD3 0.25 0.26 0.28 -0.04 3.65 4.39 2qa0A1 SER 539 H -0.00 0.68 0.26 -0.55 8.46 8.85 2qa0A1 SER 539 HA 0.07 0.02 0.28 -0.75 4.49 4.12 2qa0A1 SER 539 HB2 0.09 -0.03 0.01 -0.04 3.95 3.98 2qa0A1 SER 539 HB3 0.08 0.02 0.02 -0.04 3.93 4.02 2qa0A1 ASN 540 H 0.10 0.05 -0.32 -0.55 8.53 7.82 2qa0A1 ASN 540 HA 0.12 0.20 0.74 -0.75 4.76 5.06 2qa0A1 ASN 540 HB2 0.08 -0.02 0.11 -0.04 2.88 3.01 2qa0A1 ASN 540 HB3 0.09 0.02 -0.06 -0.04 2.79 2.80 2qa0A1 ASN 540 HD21 0.07 0.08 0.05 -0.04 7.03 7.19 2qa0A1 ASN 540 HD22 0.08 0.04 -0.29 -0.04 7.74 7.54 2qa0A1 GLY 541 H 0.17 0.41 -0.13 -0.55 8.43 8.33 2qa0A1 GLY 541 HA2 0.09 0.51 1.12 -0.51 4.01 5.22 2qa0A1 GLY 541 HA3 0.11 -0.05 0.37 -0.51 4.01 3.93 2qa0A1 ILE 542 H 0.08 0.24 0.00 -0.55 8.25 8.03 2qa0A1 ILE 542 HA 0.07 0.16 0.72 -0.75 4.18 4.37 2qa0A1 ILE 542 HB 0.02 -0.00 0.07 -0.04 1.89 1.93 2qa0A1 ILE 542 HG12 0.15 0.01 -0.07 -0.04 1.49 1.54 2qa0A1 ILE 542 HG13 -0.02 -0.01 -0.26 -0.04 1.21 0.88 2qa0A1 ILE 542 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.92 2qa0A1 ILE 542 HD13 -0.18 -0.02 -0.03 -0.04 0.88 0.61 2qa0A1 LEU 543 H -0.04 0.08 0.11 -0.55 8.37 7.97 2qa0A1 LEU 543 HA -0.18 0.15 0.60 -0.75 4.35 4.16 2qa0A1 LEU 543 HB2 -0.27 -0.12 0.07 -0.04 1.64 1.28 2qa0A1 LEU 543 HB3 -0.55 0.03 -0.01 -0.04 1.64 1.06 2qa0A1 LEU 543 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 2qa0A1 LEU 543 HD13 0.13 0.08 0.03 -0.04 0.93 1.13 2qa0A1 LEU 543 HD23 -0.07 0.02 0.00 -0.04 0.89 0.81 2qa0A1 ILE 544 H -0.35 0.26 0.15 -0.55 8.25 7.76 2qa0A1 ILE 544 HA -0.21 0.22 0.99 -0.75 4.18 4.43 2qa0A1 ILE 544 HB -0.13 -0.01 0.07 -0.04 1.89 1.77 2qa0A1 ILE 544 HG12 -0.16 -0.01 -0.19 -0.04 1.49 1.08 2qa0A1 ILE 544 HG13 -0.12 0.07 -0.52 -0.04 1.21 0.60 2qa0A1 ILE 544 HG23 -0.10 0.00 -0.23 -0.04 0.93 0.56 2qa0A1 ILE 544 HD13 -0.07 -0.00 -0.08 -0.04 0.88 0.68 2qa0A1 PHE 545 H 0.02 0.53 0.23 -0.55 8.34 8.57 2qa0A1 PHE 545 HA -0.04 0.18 0.86 -0.75 4.62 4.86 2qa0A1 PHE 545 HB2 -0.07 -0.01 -0.03 -0.04 3.15 3.00 2qa0A1 PHE 545 HB3 -0.03 0.06 0.05 -0.04 3.06 3.10 2qa0A1 PHE 545 HD2 -0.10 0.06 -0.07 -0.04 7.28 7.13 2qa0A1 PHE 545 HE2 -0.29 0.09 -0.13 -0.04 7.38 7.00 2qa0A1 PHE 545 HZ -0.04 -0.02 -0.19 -0.04 7.32 7.03 2qa0A1 GLY 546 H 0.13 0.14 0.16 -0.55 8.43 8.32 2qa0A1 GLY 546 HA2 0.00 0.11 0.96 -0.51 4.01 4.58 2qa0A1 GLY 546 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 2qa0A1 LYS 547 H -0.03 0.72 0.26 -0.55 8.42 8.82 2qa0A1 LYS 547 HA -0.05 0.12 0.50 -0.75 4.32 4.13 2qa0A1 LYS 547 HB2 -0.05 0.04 0.00 -0.04 1.87 1.82 2qa0A1 LYS 547 HB3 -0.07 -0.10 0.05 -0.04 1.79 1.63 2qa0A1 LYS 547 HG2 -0.07 0.04 -0.19 -0.04 1.46 1.19 2qa0A1 LYS 547 HG3 -0.07 -0.01 -0.53 -0.04 1.46 0.80 2qa0A1 LYS 547 HD2 -0.08 0.07 0.01 -0.04 1.69 1.65 2qa0A1 LYS 547 HD3 -0.08 -0.10 -0.02 -0.04 1.68 1.44 2qa0A1 LYS 547 HE2 -0.09 -0.00 -0.06 -0.04 2.99 2.79 2qa0A1 LYS 547 HE3 -0.14 0.22 -0.19 -0.04 2.99 2.84 2qa0A1 GLN 548 H -0.07 0.07 0.07 -0.55 8.47 7.99 2qa0A1 GLN 548 HA -0.02 0.03 0.39 -0.75 4.36 4.00 2qa0A1 GLN 548 HB2 -0.09 -0.06 0.13 -0.04 2.15 2.09 2qa0A1 GLN 548 HB3 -0.05 0.01 -0.06 -0.04 2.02 1.87 2qa0A1 GLN 548 HG2 -0.08 -0.09 0.17 -0.04 2.40 2.36 2qa0A1 GLN 548 HG3 -0.07 0.06 -0.02 -0.04 2.39 2.32 2qa0A1 GLN 548 HE21 0.03 -0.01 0.05 -0.04 6.97 7.00 2qa0A1 GLN 548 HE22 0.01 -0.01 0.06 -0.04 7.69 7.71 2qa0A1 ASN 549 H -0.00 0.12 0.18 -0.55 8.53 8.28 2qa0A1 ASN 549 HA 0.00 0.02 0.31 -0.75 4.76 4.33 2qa0A1 ASN 549 HB2 -0.01 -0.10 -0.40 -0.04 2.88 2.32 2qa0A1 ASN 549 HB3 -0.02 0.11 0.11 -0.04 2.79 2.95 2qa0A1 ASN 549 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.96 2qa0A1 ASN 549 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2qa0A1 ALA 550 H -0.01 0.43 -0.20 -0.55 8.40 8.07 2qa0A1 ALA 550 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 2qa0A1 ALA 550 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2qa0A1 ALA 551 H -0.00 0.00 0.15 -0.55 8.40 8.01 2qa0A1 ALA 551 HA 0.00 0.05 0.37 -0.75 4.34 4.01 2qa0A1 ALA 551 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2qa0A1 ARG 552 H 0.00 0.08 0.15 -0.55 8.46 8.14 2qa0A1 ARG 552 HA 0.01 0.17 0.47 -0.75 4.34 4.23 2qa0A1 ARG 552 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 2qa0A1 ARG 552 HB3 0.00 -0.07 0.10 -0.04 1.80 1.79 2qa0A1 ARG 552 HG2 0.00 0.01 -0.10 -0.04 1.67 1.54 2qa0A1 ARG 552 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 2qa0A1 ARG 552 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2qa0A1 ARG 552 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2qa0A1 ASP 553 H 0.00 0.05 -0.08 -0.55 8.40 7.83 2qa0A1 ASP 553 HA -0.00 0.24 0.97 -0.75 4.63 5.09 2qa0A1 ASP 553 HB2 -0.00 -0.04 0.02 -0.04 2.71 2.65 2qa0A1 ASP 553 HB3 -0.00 0.01 -0.06 -0.04 2.70 2.61 2qa0A1 ASN 554 H 0.00 0.17 0.08 -0.55 8.53 8.24 2qa0A1 ASN 554 HA 0.01 0.06 0.28 -0.75 4.76 4.36 2qa0A1 ASN 554 HB2 -0.00 -0.04 -0.07 -0.04 2.88 2.73 2qa0A1 ASN 554 HB3 0.00 0.09 -0.08 -0.04 2.79 2.76 2qa0A1 ASN 554 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 2qa0A1 ASN 554 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2qa0A1 ALA 555 H 0.01 0.09 -0.42 -0.55 8.40 7.53 2qa0A1 ALA 555 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 2qa0A1 ALA 555 HB3 -0.00 0.07 -0.09 -0.04 1.41 1.35 2qa0A1 ASP 556 H 0.01 0.06 0.15 -0.55 8.40 8.07 2qa0A1 ASP 556 HA 0.05 0.15 0.47 -0.75 4.63 4.54 2qa0A1 ASP 556 HB2 0.02 0.09 0.13 -0.04 2.71 2.91 2qa0A1 ASP 556 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 2qa0A1 TYR 557 H 0.17 0.15 0.16 -0.55 8.29 8.22 2qa0A1 TYR 557 HA -0.01 0.15 0.38 -0.75 4.56 4.33 2qa0A1 TYR 557 HB2 0.02 0.05 0.14 -0.04 3.06 3.23 2qa0A1 TYR 557 HB3 0.01 -0.07 0.16 -0.04 2.98 3.04 2qa0A1 TYR 557 HD2 -0.01 -0.02 -0.04 -0.04 7.15 7.04 2qa0A1 TYR 557 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 2qa0A1 SER 558 H 0.06 0.01 -0.20 -0.55 8.46 7.78 2qa0A1 SER 558 HA -0.26 0.19 0.50 -0.75 4.49 4.16 2qa0A1 SER 558 HB2 -0.03 0.04 0.14 -0.04 3.95 4.06 2qa0A1 SER 558 HB3 0.04 -0.02 0.09 -0.04 3.93 3.99 2qa0A1 ASP 559 H -0.08 0.47 -0.68 -0.55 8.40 7.57 2qa0A1 ASP 559 HA -0.06 0.20 0.90 -0.75 4.63 4.91 2qa0A1 ASP 559 HB2 -0.03 0.08 0.03 -0.04 2.71 2.75 2qa0A1 ASP 559 HB3 -0.03 -0.04 0.15 -0.04 2.70 2.74 2qa0A1 VAL 560 H -0.17 0.35 -0.10 -0.55 8.24 7.77 2qa0A1 VAL 560 HA -0.05 0.07 1.06 -0.75 4.13 4.45 2qa0A1 VAL 560 HB -0.07 0.07 0.02 -0.04 2.12 2.10 2qa0A1 VAL 560 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 2qa0A1 VAL 560 HG23 -0.11 -0.01 -0.10 -0.04 0.95 0.69 2qa0A1 MET 561 H -0.03 0.84 0.22 -0.55 8.47 8.96 2qa0A1 MET 561 HA -0.10 0.13 0.86 -0.75 4.52 4.65 2qa0A1 MET 561 HB2 0.08 -0.12 0.00 -0.04 2.15 2.07 2qa0A1 MET 561 HB3 -0.00 0.01 -0.01 -0.04 2.03 2.00 2qa0A1 MET 561 HG2 -0.06 0.12 -0.55 -0.04 2.63 2.10 2qa0A1 MET 561 HG3 -0.00 -0.01 -0.60 -0.04 2.56 1.91 2qa0A1 MET 561 HE3 -0.03 -0.01 -0.32 -0.04 2.10 1.71 2qa0A1 LEU 562 H -0.08 0.14 0.11 -0.55 8.37 7.99 2qa0A1 LEU 562 HA -0.11 0.14 0.78 -0.75 4.35 4.41 2qa0A1 LEU 562 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 2qa0A1 LEU 562 HB3 -0.20 0.11 0.06 -0.04 1.64 1.58 2qa0A1 LEU 562 HG -0.03 -0.03 -0.00 -0.04 1.64 1.54 2qa0A1 LEU 562 HD13 -0.76 0.01 -0.08 -0.04 0.93 0.07 2qa0A1 LEU 562 HD23 -0.17 -0.03 -0.19 -0.04 0.89 0.46 2qa0A1 THR 563 H -0.08 0.48 0.30 -0.55 8.28 8.42 2qa0A1 THR 563 HA 0.03 0.11 0.70 -0.75 4.39 4.47 2qa0A1 THR 563 HB -0.15 -0.10 0.06 -0.04 4.32 4.09 2qa0A1 THR 563 HG23 -0.37 0.02 -0.11 -0.04 1.22 0.72 2qa0A1 SER 564 H 0.20 0.20 0.16 -0.55 8.46 8.47 2qa0A1 SER 564 HA 0.15 0.21 0.91 -0.75 4.49 5.00 2qa0A1 SER 564 HB2 0.17 0.21 -0.16 -0.04 3.95 4.13 2qa0A1 SER 564 HB3 0.16 -0.00 0.11 -0.04 3.93 4.15 2qa0A1 GLU 565 H 0.12 0.30 0.20 -0.55 8.60 8.66 2qa0A1 GLU 565 HA 0.10 0.16 0.80 -0.75 4.29 4.59 2qa0A1 GLU 565 HB2 0.09 0.16 0.22 -0.04 2.09 2.51 2qa0A1 GLU 565 HB3 0.08 0.01 0.17 -0.04 1.99 2.21 2qa0A1 GLU 565 HG2 0.14 0.01 0.06 -0.04 2.34 2.50 2qa0A1 GLU 565 HG3 0.12 0.16 0.09 -0.04 2.34 2.67 2qa0A1 GLU 566 H 0.05 0.16 -0.51 -0.55 8.60 7.75 2qa0A1 GLU 566 HA -0.16 0.04 0.48 -0.75 4.29 3.89 2qa0A1 GLU 566 HB2 -0.28 0.04 0.08 -0.04 2.09 1.89 2qa0A1 GLU 566 HB3 0.03 0.03 0.05 -0.04 1.99 2.07 2qa0A1 GLU 566 HG2 -0.13 0.00 -0.05 -0.04 2.34 2.12 2qa0A1 GLU 566 HG3 0.04 0.00 -0.06 -0.04 2.34 2.28 2qa0A1 GLU 567 H -0.01 0.12 -0.28 -0.55 8.60 7.89 2qa0A1 GLU 567 HA -0.02 0.08 0.35 -0.75 4.29 3.95 2qa0A1 GLU 567 HB2 -0.06 0.02 0.05 -0.04 2.09 2.07 2qa0A1 GLU 567 HB3 -0.07 0.03 0.13 -0.04 1.99 2.04 2qa0A1 GLU 567 HG2 -0.11 0.18 0.09 -0.04 2.34 2.45 2qa0A1 GLU 567 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.29 2qa0A1 ILE 568 H 0.00 0.44 -0.37 -0.55 8.25 7.78 2qa0A1 ILE 568 HA 0.04 0.20 0.98 -0.75 4.18 4.64 2qa0A1 ILE 568 HB 0.06 -0.10 0.19 -0.04 1.89 2.01 2qa0A1 ILE 568 HG12 0.03 0.36 0.06 -0.04 1.49 1.90 2qa0A1 ILE 568 HG13 0.04 -0.05 -0.24 -0.04 1.21 0.93 2qa0A1 ILE 568 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.85 2qa0A1 ILE 568 HD13 0.07 0.04 -0.32 -0.04 0.88 0.63 2qa0A1 LYS 569 H -0.00 0.50 -0.15 -0.55 8.42 8.21 2qa0A1 LYS 569 HA 0.01 0.14 0.37 -0.75 4.32 4.08 2qa0A1 LYS 569 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 2qa0A1 LYS 569 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.77 2qa0A1 LYS 569 HG2 -0.07 0.02 0.14 -0.04 1.46 1.51 2qa0A1 LYS 569 HG3 -0.06 0.55 0.29 -0.04 1.46 2.20 2qa0A1 LYS 569 HD2 -0.02 -0.17 0.02 -0.04 1.69 1.49 2qa0A1 LYS 569 HD3 -0.11 -0.01 0.00 -0.04 1.68 1.51 2qa0A1 LYS 569 HE2 -0.02 0.19 0.01 -0.04 2.99 3.13 2qa0A1 LYS 569 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2qa0A1 THR 570 H 0.03 0.07 -0.71 -0.55 8.28 7.12 2qa0A1 THR 570 HA 0.02 -0.02 0.36 -0.75 4.39 3.99 2qa0A1 THR 570 HB 0.06 0.08 0.12 -0.04 4.32 4.54 2qa0A1 THR 570 HG23 0.15 -0.05 -0.04 -0.04 1.22 1.24 2qa0A1 THR 571 H 0.05 0.35 -0.08 -0.55 8.28 8.06 2qa0A1 THR 571 HA 0.02 0.10 0.97 -0.75 4.39 4.73 2qa0A1 THR 571 HB 0.06 0.11 -0.04 -0.04 4.32 4.40 2qa0A1 THR 571 HG23 -0.13 -0.02 -0.18 -0.04 1.22 0.84 2qa0A1 ASN 572 H 0.07 0.39 0.28 -0.55 8.53 8.73 2qa0A1 ASN 572 HA 0.12 0.13 0.92 -0.75 4.76 5.18 2qa0A1 ASN 572 HB2 0.08 -0.12 0.07 -0.04 2.88 2.87 2qa0A1 ASN 572 HB3 0.09 0.26 0.16 -0.04 2.79 3.26 2qa0A1 ASN 572 HD21 0.25 0.24 0.23 -0.04 7.03 7.71 2qa0A1 ASN 572 HD22 0.11 0.58 0.09 -0.04 7.74 8.48 2qa0A1 PRO 573 HA -0.00 0.01 0.39 -0.51 4.44 4.33 2qa0A1 PRO 573 HB2 0.08 -0.00 -0.14 -0.04 2.28 2.18 2qa0A1 PRO 573 HB3 0.02 0.07 0.04 -0.04 2.02 2.12 2qa0A1 PRO 573 HG2 0.28 0.10 -0.15 -0.04 2.03 2.22 2qa0A1 PRO 573 HG3 0.07 -0.00 0.01 -0.04 2.03 2.07 2qa0A1 PRO 573 HD2 0.09 0.21 0.11 -0.04 3.68 4.05 2qa0A1 PRO 573 HD3 0.13 0.05 0.25 -0.04 3.65 4.04 2qa0A1 VAL 574 H 0.00 0.10 0.12 -0.55 8.24 7.92 2qa0A1 VAL 574 HA 0.03 0.08 0.52 -0.75 4.13 4.01 2qa0A1 VAL 574 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2qa0A1 VAL 574 HG13 0.04 -0.09 -0.28 -0.04 0.97 0.60 2qa0A1 VAL 574 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 2qa0A1 ALA 575 H 0.05 0.80 0.07 -0.55 8.40 8.78 2qa0A1 ALA 575 HA 0.05 0.07 0.23 -0.75 4.34 3.94 2qa0A1 ALA 575 HB3 0.08 0.01 -0.01 -0.04 1.41 1.44 2qa0A1 THR 576 H 0.02 0.02 -0.48 -0.55 8.28 7.29 2qa0A1 THR 576 HA -0.03 0.42 1.03 -0.75 4.39 5.05 2qa0A1 THR 576 HB -0.10 -0.08 0.15 -0.04 4.32 4.25 2qa0A1 THR 576 HG23 -0.02 0.02 -0.40 -0.04 1.22 0.77 2qa0A1 GLU 577 H -0.01 0.51 -0.17 -0.55 8.60 8.38 2qa0A1 GLU 577 HA -0.04 0.11 0.75 -0.75 4.29 4.35 2qa0A1 GLU 577 HB2 -0.02 0.03 -0.03 -0.04 2.09 2.03 2qa0A1 GLU 577 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 2qa0A1 GLU 577 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.26 2qa0A1 GLU 577 HG3 -0.04 -0.05 -0.63 -0.04 2.34 1.58 2qa0A1 GLU 578 H -0.02 0.02 0.09 -0.55 8.60 8.14 2qa0A1 GLU 578 HA 0.01 0.11 0.48 -0.75 4.29 4.13 2qa0A1 GLU 578 HB2 -0.00 -0.01 -0.09 -0.04 2.09 1.94 2qa0A1 GLU 578 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 2qa0A1 GLU 578 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2qa0A1 GLU 578 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2qa0A1 TYR 579 H 0.13 0.67 0.34 -0.55 8.29 8.88 2qa0A1 TYR 579 HA 0.00 0.14 0.56 -0.75 4.56 4.52 2qa0A1 TYR 579 HB2 -0.00 -0.04 -0.05 -0.04 3.06 2.92 2qa0A1 TYR 579 HB3 -0.00 -0.10 0.01 -0.04 2.98 2.85 2qa0A1 TYR 579 HD2 0.01 -0.04 -0.18 -0.04 7.15 6.89 2qa0A1 TYR 579 HE2 0.03 0.21 -0.15 -0.04 6.85 6.90 2qa0A1 GLY 580 H 0.10 0.18 0.21 -0.55 8.43 8.38 2qa0A1 GLY 580 HA2 -0.05 0.08 0.28 -0.51 4.01 3.81 2qa0A1 GLY 580 HA3 -0.02 0.13 0.41 -0.51 4.01 4.02 2qa0A1 ILE 581 H 0.02 0.28 0.18 -0.55 8.25 8.17 2qa0A1 ILE 581 HA 0.02 0.27 1.13 -0.75 4.18 4.84 2qa0A1 ILE 581 HB 0.00 -0.00 0.06 -0.04 1.89 1.91 2qa0A1 ILE 581 HG12 -0.00 0.02 -0.15 -0.04 1.49 1.32 2qa0A1 ILE 581 HG13 -0.01 -0.11 -0.50 -0.04 1.21 0.55 2qa0A1 ILE 581 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 2qa0A1 ILE 581 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 2qa0A1 VAL 582 H 0.02 0.58 0.35 -0.55 8.24 8.63 2qa0A1 VAL 582 HA 0.02 0.21 1.00 -0.75 4.13 4.60 2qa0A1 VAL 582 HB 0.02 0.02 0.13 -0.04 2.12 2.24 2qa0A1 VAL 582 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 2qa0A1 VAL 582 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 2qa0A1 ALA 583 H 0.01 0.13 0.20 -0.55 8.40 8.19 2qa0A1 ALA 583 HA 0.01 0.15 0.66 -0.75 4.34 4.40 2qa0A1 ALA 583 HB3 0.01 0.02 0.18 -0.04 1.41 1.57 2qa0A1 ASP 584 H 0.00 0.52 0.29 -0.55 8.40 8.67 2qa0A1 ASP 584 HA -0.00 0.24 0.92 -0.75 4.63 5.04 2qa0A1 ASP 584 HB2 -0.00 -0.07 -0.44 -0.04 2.71 2.16 2qa0A1 ASP 584 HB3 -0.00 -0.05 -0.24 -0.04 2.70 2.36 2qa0A1 ASN 585 H 0.00 0.21 0.17 -0.55 8.53 8.37 2qa0A1 ASN 585 HA -0.00 0.13 0.47 -0.75 4.76 4.61 2qa0A1 ASN 585 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 2qa0A1 ASN 585 HB3 -0.00 0.14 -0.30 -0.04 2.79 2.59 2qa0A1 ASN 585 HD21 -0.00 0.30 -0.18 -0.04 7.03 7.11 2qa0A1 ASN 585 HD22 -0.00 0.01 -0.16 -0.04 7.74 7.54 2qa0A1 LEU 586 H 0.00 0.20 0.09 -0.55 8.37 8.11 2qa0A1 LEU 586 HA 0.00 0.14 0.90 -0.75 4.35 4.64 2qa0A1 LEU 586 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 2qa0A1 LEU 586 HB3 0.00 0.08 0.01 -0.04 1.64 1.69 2qa0A1 LEU 586 HG 0.00 -0.05 -0.10 -0.04 1.64 1.46 2qa0A1 LEU 586 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 2qa0A1 LEU 586 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 2qa0A1 GLN 587 H 0.00 0.12 0.11 -0.55 8.47 8.15 2qa0A1 GLN 587 HA -0.00 0.16 0.41 -0.75 4.36 4.18 2qa0A1 GLN 587 HB2 -0.00 0.21 0.08 -0.04 2.15 2.39 2qa0A1 GLN 587 HB3 -0.00 -0.12 0.01 -0.04 2.02 1.87 2qa0A1 GLN 587 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 2qa0A1 GLN 587 HG3 0.00 -0.07 0.12 -0.04 2.39 2.41 2qa0A1 GLN 587 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 2qa0A1 GLN 587 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2qa0A1 GLN 588 H -0.00 0.52 0.35 -0.55 8.47 8.79 2qa0A1 GLN 588 HA -0.00 0.17 0.66 -0.75 4.36 4.44 2qa0A1 GLN 588 HB2 -0.00 -0.17 0.01 -0.04 2.15 1.95 2qa0A1 GLN 588 HB3 -0.00 -0.07 0.18 -0.04 2.02 2.09 2qa0A1 GLN 588 HG2 0.00 0.12 -0.16 -0.04 2.40 2.32 2qa0A1 GLN 588 HG3 -0.00 0.14 -0.31 -0.04 2.39 2.18 2qa0A1 GLN 588 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 2qa0A1 GLN 588 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 2qa0A1 GLN 589 H -0.00 0.16 0.15 -0.55 8.47 8.24 2qa0A1 GLN 589 HA -0.00 0.13 0.37 -0.75 4.36 4.11 2qa0A1 GLN 589 HB2 -0.00 0.04 0.12 -0.04 2.15 2.26 2qa0A1 GLN 589 HB3 -0.00 0.01 0.15 -0.04 2.02 2.13 2qa0A1 GLN 589 HG2 -0.00 0.00 0.06 -0.04 2.40 2.42 2qa0A1 GLN 589 HG3 -0.00 -0.05 -0.03 -0.04 2.39 2.26 2qa0A1 GLN 589 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.87 2qa0A1 GLN 589 HE22 -0.00 -0.01 -0.18 -0.04 7.69 7.46 2qa0A1 ASN 590 H -0.00 0.01 -0.26 -0.55 8.53 7.73 2qa0A1 ASN 590 HA -0.00 0.22 0.76 -0.75 4.76 4.99 2qa0A1 ASN 590 HB2 -0.00 0.03 0.13 -0.04 2.88 2.99 2qa0A1 ASN 590 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 2qa0A1 ASN 590 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.90 2qa0A1 ASN 590 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.59 2qa0A1 THR 591 H -0.00 0.33 -0.40 -0.55 8.28 7.66 2qa0A1 THR 591 HA -0.00 0.17 0.91 -0.75 4.39 4.71 2qa0A1 THR 591 HB -0.00 -0.14 0.14 -0.04 4.32 4.28 2qa0A1 THR 591 HG23 -0.00 0.06 -0.13 -0.04 1.22 1.10 2qa0A1 ALA 592 H -0.00 0.11 0.05 -0.55 8.40 8.01 2qa0A1 ALA 592 HA -0.00 0.11 0.45 -0.75 4.34 4.13 2qa0A1 ALA 592 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2qa0A1 PRO 593 HA -0.00 0.01 0.46 -0.51 4.44 4.40 2qa0A1 PRO 593 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.29 2qa0A1 PRO 593 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 2qa0A1 PRO 593 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 2qa0A1 PRO 593 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2qa0A1 PRO 593 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 2qa0A1 PRO 593 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2qa0A1 GLN 594 H -0.00 0.09 0.16 -0.55 8.47 8.18 2qa0A1 GLN 594 HA -0.00 0.21 0.86 -0.75 4.36 4.67 2qa0A1 GLN 594 HB2 -0.00 -0.07 -0.04 -0.04 2.15 2.00 2qa0A1 GLN 594 HB3 -0.00 0.07 -0.06 -0.04 2.02 1.98 2qa0A1 GLN 594 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.37 2qa0A1 GLN 594 HG3 -0.00 0.09 -0.30 -0.04 2.39 2.13 2qa0A1 GLN 594 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.86 2qa0A1 GLN 594 HE22 -0.00 0.04 -0.09 -0.04 7.69 7.60 2qa0A1 ILE 595 H -0.00 0.23 0.17 -0.55 8.25 8.10 2qa0A1 ILE 595 HA 0.00 0.23 1.13 -0.75 4.18 4.78 2qa0A1 ILE 595 HB -0.00 0.05 -0.01 -0.04 1.89 1.89 2qa0A1 ILE 595 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.42 2qa0A1 ILE 595 HG13 -0.01 -0.00 -0.22 -0.04 1.21 0.94 2qa0A1 ILE 595 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.60 2qa0A1 ILE 595 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 2qa0A1 GLY 596 H 0.00 0.75 0.29 -0.55 8.43 8.92 2qa0A1 GLY 596 HA2 -0.01 0.14 0.95 -0.51 4.01 4.58 2qa0A1 GLY 596 HA3 -0.00 0.06 0.24 -0.51 4.01 3.80 2qa0A1 THR 597 H -0.01 0.15 0.16 -0.55 8.28 8.03 2qa0A1 THR 597 HA 0.00 0.19 0.81 -0.75 4.39 4.64 2qa0A1 THR 597 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 2qa0A1 THR 597 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 2qa0A1 VAL 598 H 0.04 0.68 0.36 -0.55 8.24 8.76 2qa0A1 VAL 598 HA 0.01 0.13 0.80 -0.75 4.13 4.32 2qa0A1 VAL 598 HB 0.14 -0.15 0.11 -0.04 2.12 2.18 2qa0A1 VAL 598 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 2qa0A1 VAL 598 HG23 0.05 0.04 -0.16 -0.04 0.95 0.85 2qa0A1 ASN 599 H -0.01 0.19 0.17 -0.55 8.53 8.33 2qa0A1 ASN 599 HA 0.00 0.18 0.92 -0.75 4.76 5.11 2qa0A1 ASN 599 HB2 -0.07 0.03 0.02 -0.04 2.88 2.81 2qa0A1 ASN 599 HB3 -0.08 0.05 0.06 -0.04 2.79 2.78 2qa0A1 ASN 599 HD21 -0.04 -0.03 -0.12 -0.04 7.03 6.80 2qa0A1 ASN 599 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 2qa0A1 SER 600 H -0.02 0.08 0.02 -0.55 8.46 8.00 2qa0A1 SER 600 HA 0.02 0.30 0.79 -0.75 4.49 4.85 2qa0A1 SER 600 HB2 -0.06 0.08 0.04 -0.04 3.95 3.97 2qa0A1 SER 600 HB3 -0.03 -0.09 0.11 -0.04 3.93 3.88 2qa0A1 GLN 601 H -0.02 0.75 0.18 -0.55 8.47 8.84 2qa0A1 GLN 601 HA -0.14 0.11 0.98 -0.75 4.36 4.56 2qa0A1 GLN 601 HB2 -0.28 -0.11 -0.22 -0.04 2.15 1.50 2qa0A1 GLN 601 HB3 -0.51 -0.02 0.12 -0.04 2.02 1.57 2qa0A1 GLN 601 HG2 -1.40 -0.01 -0.10 -0.04 2.40 0.85 2qa0A1 GLN 601 HG3 -0.63 0.16 -0.20 -0.04 2.39 1.69 2qa0A1 GLN 601 HE21 -0.09 -0.04 -0.02 -0.04 6.97 6.79 2qa0A1 GLN 601 HE22 -0.14 -0.06 -0.08 -0.04 7.69 7.37 2qa0A1 GLY 602 H -0.12 0.11 0.08 -0.55 8.43 7.94 2qa0A1 GLY 602 HA2 -0.15 0.10 0.57 -0.51 4.01 4.01 2qa0A1 GLY 602 HA3 -0.14 0.01 0.32 -0.51 4.01 3.68 2qa0A1 ALA 603 H -0.26 0.05 0.12 -0.55 8.40 7.77 2qa0A1 ALA 603 HA -0.08 0.05 0.33 -0.75 4.34 3.88 2qa0A1 ALA 603 HB3 -0.25 -0.00 0.05 -0.04 1.41 1.17 2qa0A1 LEU 604 H 0.05 0.20 0.15 -0.55 8.37 8.23 2qa0A1 LEU 604 HA 0.00 0.16 0.86 -0.75 4.35 4.62 2qa0A1 LEU 604 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.60 2qa0A1 LEU 604 HB3 0.06 0.07 -0.11 -0.04 1.64 1.62 2qa0A1 LEU 604 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 2qa0A1 LEU 604 HD13 -0.06 0.04 -0.06 -0.04 0.93 0.80 2qa0A1 LEU 604 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 2qa0A1 PRO 605 HA 0.14 -0.02 0.48 -0.51 4.44 4.53 2qa0A1 PRO 605 HB2 0.06 0.03 0.12 -0.04 2.28 2.45 2qa0A1 PRO 605 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 2qa0A1 PRO 605 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 2qa0A1 PRO 605 HG3 0.06 0.02 0.07 -0.04 2.03 2.15 2qa0A1 PRO 605 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 2qa0A1 PRO 605 HD3 0.03 0.17 0.16 -0.04 3.65 3.97 2qa0A1 GLY 606 H 0.22 0.10 0.25 -0.55 8.43 8.46 2qa0A1 GLY 606 HA2 0.47 -0.01 0.41 -0.51 4.01 4.36 2qa0A1 GLY 606 HA3 0.23 0.20 0.80 -0.51 4.01 4.73 2qa0A1 MET 607 H 0.26 0.33 0.04 -0.55 8.47 8.56 2qa0A1 MET 607 HA 0.29 0.35 0.59 -0.75 4.52 5.00 2qa0A1 MET 607 HB2 0.42 -0.14 0.07 -0.04 2.15 2.46 2qa0A1 MET 607 HB3 0.43 0.01 -0.14 -0.04 2.03 2.29 2qa0A1 MET 607 HG2 0.23 0.20 -0.16 -0.04 2.63 2.86 2qa0A1 MET 607 HG3 0.17 0.14 0.03 -0.04 2.56 2.86 2qa0A1 MET 607 HE3 -0.11 0.08 -0.30 -0.04 2.10 1.73 2qa0A1 VAL 608 H 0.24 0.57 0.30 -0.55 8.24 8.80 2qa0A1 VAL 608 HA -0.22 0.09 0.78 -0.75 4.13 4.03 2qa0A1 VAL 608 HB -0.28 -0.02 0.08 -0.04 2.12 1.85 2qa0A1 VAL 608 HG13 -0.39 0.02 -0.18 -0.04 0.97 0.38 2qa0A1 VAL 608 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.84 2qa0A1 TRP 609 H -0.59 0.27 0.20 -0.55 7.97 7.31 2qa0A1 TRP 609 HA -0.02 0.08 0.54 -0.75 4.62 4.47 2qa0A1 TRP 609 HB2 -0.02 0.07 0.20 -0.04 3.23 3.44 2qa0A1 TRP 609 HB3 -0.01 0.04 -0.10 -0.04 3.23 3.12 2qa0A1 TRP 609 HD1 -0.09 0.25 -0.38 -0.04 7.22 6.95 2qa0A1 TRP 609 HE1 -0.79 -0.01 -0.09 -0.04 10.20 9.27 2qa0A1 TRP 609 HE3 -0.01 -0.02 -0.45 -0.04 7.59 7.07 2qa0A1 TRP 609 HZ2 -0.97 -0.03 -0.03 -0.04 7.44 6.36 2qa0A1 TRP 609 HZ3 0.06 0.03 -0.13 -0.04 7.13 7.05 2qa0A1 TRP 609 HH2 -0.11 -0.05 -0.03 -0.04 7.19 6.96 2qa0A1 GLN 610 H 0.27 0.21 0.20 -0.55 8.47 8.62 2qa0A1 GLN 610 HA -0.02 0.14 0.85 -0.75 4.36 4.57 2qa0A1 GLN 610 HB2 0.08 -0.10 0.04 -0.04 2.15 2.13 2qa0A1 GLN 610 HB3 0.05 0.07 0.02 -0.04 2.02 2.12 2qa0A1 GLN 610 HG2 -0.15 -0.02 0.04 -0.04 2.40 2.23 2qa0A1 GLN 610 HG3 -0.16 0.03 0.14 -0.04 2.39 2.36 2qa0A1 GLN 610 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.85 2qa0A1 GLN 610 HE22 -0.68 0.08 0.02 -0.04 7.69 7.06 2qa0A1 ASN 611 H 0.03 0.09 0.16 -0.55 8.53 8.26 2qa0A1 ASN 611 HA 0.23 0.15 0.76 -0.75 4.76 5.14 2qa0A1 ASN 611 HB2 0.07 -0.00 0.06 -0.04 2.88 2.97 2qa0A1 ASN 611 HB3 0.14 0.04 0.14 -0.04 2.79 3.07 2qa0A1 ASN 611 HD21 0.17 -0.02 0.01 -0.04 7.03 7.15 2qa0A1 ASN 611 HD22 0.05 0.00 0.05 -0.04 7.74 7.79 2qa0A1 ARG 612 H 0.12 0.16 0.13 -0.55 8.46 8.32 2qa0A1 ARG 612 HA 0.11 -0.03 0.47 -0.75 4.34 4.13 2qa0A1 ARG 612 HB2 0.11 0.05 0.10 -0.04 1.90 2.12 2qa0A1 ARG 612 HB3 0.12 0.04 -0.01 -0.04 1.80 1.92 2qa0A1 ARG 612 HG2 0.22 0.17 -0.04 -0.04 1.67 1.98 2qa0A1 ARG 612 HG3 0.16 -0.16 0.08 -0.04 1.67 1.71 2qa0A1 ARG 612 HD2 0.13 0.15 -0.18 -0.04 3.22 3.28 2qa0A1 ARG 612 HD3 0.14 -0.19 -0.04 -0.04 3.22 3.09 2qa0A1 ASP 613 H 0.11 -0.01 0.17 -0.55 8.40 8.11 2qa0A1 ASP 613 HA 0.16 0.12 0.48 -0.75 4.63 4.63 2qa0A1 ASP 613 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.82 2qa0A1 ASP 613 HB3 -0.21 -0.02 0.04 -0.04 2.70 2.48 2qa0A1 VAL 614 H -0.18 0.10 0.15 -0.55 8.24 7.76 2qa0A1 VAL 614 HA 0.09 0.28 0.80 -0.75 4.13 4.54 2qa0A1 VAL 614 HB 0.16 0.08 -0.01 -0.04 2.12 2.31 2qa0A1 VAL 614 HG13 -0.19 0.03 -0.13 -0.04 0.97 0.64 2qa0A1 VAL 614 HG23 -0.42 -0.02 -0.13 -0.04 0.95 0.34 2qa0A1 TYR 615 H 0.29 0.25 0.10 -0.55 8.29 8.37 2qa0A1 TYR 615 HA 0.12 0.40 1.05 -0.75 4.56 5.37 2qa0A1 TYR 615 HB2 0.07 0.01 -0.06 -0.04 3.06 3.04 2qa0A1 TYR 615 HB3 -0.14 -0.13 -0.01 -0.04 2.98 2.66 2qa0A1 TYR 615 HD2 0.16 -0.00 -0.39 -0.04 7.15 6.88 2qa0A1 TYR 615 HE2 0.14 0.06 -0.16 -0.04 6.85 6.84 2qa0A1 LEU 616 H -0.46 0.56 0.27 -0.55 8.37 8.19 2qa0A1 LEU 616 HA -2.00 0.07 0.33 -0.75 4.35 1.99 2qa0A1 LEU 616 HB2 -1.89 0.08 0.14 -0.04 1.64 -0.08 2qa0A1 LEU 616 HB3 -0.55 -0.10 0.18 -0.04 1.64 1.12 2qa0A1 LEU 616 HG -0.23 -0.00 -0.24 -0.04 1.64 1.12 2qa0A1 LEU 616 HD13 -0.49 0.03 -0.08 -0.04 0.93 0.35 2qa0A1 LEU 616 HD23 -0.28 0.00 -0.04 -0.04 0.89 0.53 2qa0A1 GLN 617 H -0.38 0.02 -0.27 -0.55 8.47 7.30 2qa0A1 GLN 617 HA -0.73 0.13 0.80 -0.75 4.36 3.81 2qa0A1 GLN 617 HB2 -0.27 0.05 0.14 -0.04 2.15 2.03 2qa0A1 GLN 617 HB3 -0.11 -0.01 0.00 -0.04 2.02 1.86 2qa0A1 GLN 617 HG2 -1.74 0.03 -0.22 -0.04 2.40 0.43 2qa0A1 GLN 617 HG3 -1.11 0.05 -0.06 -0.04 2.39 1.23 2qa0A1 GLN 617 HE21 -0.09 0.30 0.05 -0.04 6.97 7.19 2qa0A1 GLN 617 HE22 -0.23 0.05 -0.11 -0.04 7.69 7.36 2qa0A1 GLY 618 H -0.03 0.68 -0.40 -0.55 8.43 8.13 2qa0A1 GLY 618 HA2 0.33 0.19 0.72 -0.51 4.01 4.74 2qa0A1 GLY 618 HA3 0.36 -0.06 0.33 -0.51 4.01 4.12 2qa0A1 PRO 619 HA -0.09 0.17 0.38 -0.51 4.44 4.39 2qa0A1 PRO 619 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 2qa0A1 PRO 619 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 2qa0A1 PRO 619 HG2 0.12 0.20 -0.18 -0.04 2.03 2.13 2qa0A1 PRO 619 HG3 0.05 0.02 -0.07 -0.04 2.03 1.99 2qa0A1 PRO 619 HD2 0.23 0.08 0.19 -0.04 3.68 4.13 2qa0A1 PRO 619 HD3 0.12 0.12 0.17 -0.04 3.65 4.02 2qa0A1 ILE 620 H -0.28 0.02 0.01 -0.55 8.25 7.45 2qa0A1 ILE 620 HA -0.03 0.20 0.80 -0.75 4.18 4.40 2qa0A1 ILE 620 HB 0.06 -0.06 0.10 -0.04 1.89 1.94 2qa0A1 ILE 620 HG12 -1.73 0.05 -0.19 -0.04 1.49 -0.42 2qa0A1 ILE 620 HG13 -0.33 -0.10 -0.26 -0.04 1.21 0.49 2qa0A1 ILE 620 HG23 0.48 0.01 -0.11 -0.04 0.93 1.26 2qa0A1 ILE 620 HD13 0.43 0.05 -0.15 -0.04 0.88 1.17 2qa0A1 TRP 621 H -0.43 0.04 0.19 -0.55 7.97 7.23 2qa0A1 TRP 621 HA 0.26 0.24 1.00 -0.75 4.62 5.36 2qa0A1 TRP 621 HB2 0.24 0.15 0.15 -0.04 3.23 3.74 2qa0A1 TRP 621 HB3 0.30 -0.06 -0.14 -0.04 3.23 3.28 2qa0A1 TRP 621 HD1 0.16 0.02 -0.46 -0.04 7.22 6.90 2qa0A1 TRP 621 HE1 0.28 0.04 -0.17 -0.04 10.20 10.32 2qa0A1 TRP 621 HE3 0.24 -0.00 -0.10 -0.04 7.59 7.68 2qa0A1 TRP 621 HZ2 -0.16 0.05 -0.09 -0.04 7.44 7.20 2qa0A1 TRP 621 HZ3 0.38 0.07 -0.10 -0.04 7.13 7.45 2qa0A1 TRP 621 HH2 -0.36 -0.03 -0.20 -0.04 7.19 6.57 2qa0A1 ALA 622 H 0.46 0.61 0.35 -0.55 8.40 9.27 2qa0A1 ALA 622 HA 0.25 0.04 0.62 -0.75 4.34 4.50 2qa0A1 ALA 622 HB3 0.12 0.04 -0.08 -0.04 1.41 1.45 2qa0A1 LYS 623 H 0.22 0.18 0.08 -0.55 8.42 8.35 2qa0A1 LYS 623 HA -0.08 0.23 0.75 -0.75 4.32 4.46 2qa0A1 LYS 623 HB2 -0.87 -0.05 0.03 -0.04 1.87 0.94 2qa0A1 LYS 623 HB3 -0.22 -0.02 0.11 -0.04 1.79 1.62 2qa0A1 LYS 623 HG2 -0.18 0.06 -0.40 -0.04 1.46 0.89 2qa0A1 LYS 623 HG3 -0.38 0.14 0.02 -0.04 1.46 1.20 2qa0A1 LYS 623 HD2 -0.61 0.00 -0.00 -0.04 1.69 1.05 2qa0A1 LYS 623 HD3 -0.49 -0.09 0.01 -0.04 1.68 1.07 2qa0A1 LYS 623 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.88 2qa0A1 LYS 623 HE3 -0.06 -0.07 -0.03 -0.04 2.99 2.78 2qa0A1 ILE 624 H -0.09 0.51 0.15 -0.55 8.25 8.27 2qa0A1 ILE 624 HA -0.01 0.07 0.43 -0.75 4.18 3.92 2qa0A1 ILE 624 HB -0.10 -0.05 -0.08 -0.04 1.89 1.61 2qa0A1 ILE 624 HG12 -0.00 0.11 -0.06 -0.04 1.49 1.49 2qa0A1 ILE 624 HG13 -0.01 -0.07 -0.20 -0.04 1.21 0.88 2qa0A1 ILE 624 HG23 -0.05 0.04 -0.15 -0.04 0.93 0.73 2qa0A1 ILE 624 HD13 -0.04 -0.01 -0.24 -0.04 0.88 0.55 2qa0A1 PRO 625 HA 0.01 0.03 0.41 -0.51 4.44 4.38 2qa0A1 PRO 625 HB2 0.00 -0.04 -0.04 -0.04 2.28 2.17 2qa0A1 PRO 625 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2qa0A1 PRO 625 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 2qa0A1 PRO 625 HG3 0.03 0.11 0.07 -0.04 2.03 2.19 2qa0A1 PRO 625 HD2 -0.00 0.02 0.15 -0.04 3.68 3.80 2qa0A1 PRO 625 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 2qa0A1 HIS 626 H 0.10 0.12 0.13 -0.55 8.41 8.21 2qa0A1 HIS 626 HA -0.05 0.12 0.54 -0.75 4.63 4.49 2qa0A1 HIS 626 HB2 -0.04 0.07 0.15 -0.04 3.26 3.40 2qa0A1 HIS 626 HB3 -0.00 -0.05 0.24 -0.04 3.20 3.34 2qa0A1 HIS 626 HD2 0.01 -0.07 -0.13 -0.04 6.97 6.73 2qa0A1 HIS 626 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2qa0A1 THR 627 H -0.16 0.40 0.19 -0.55 8.28 8.16 2qa0A1 THR 627 HA -0.01 0.14 0.84 -0.75 4.39 4.60 2qa0A1 THR 627 HB -0.01 -0.16 0.11 -0.04 4.32 4.22 2qa0A1 THR 627 HG23 0.01 -0.00 -0.39 -0.04 1.22 0.80 2qa0A1 ASP 628 H -0.01 0.11 0.14 -0.55 8.40 8.09 2qa0A1 ASP 628 HA -0.04 0.07 0.41 -0.75 4.63 4.31 2qa0A1 ASP 628 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.75 2qa0A1 ASP 628 HB3 -0.01 0.00 0.03 -0.04 2.70 2.69 2qa0A1 GLY 629 H -0.01 0.09 -0.08 -0.55 8.43 7.88 2qa0A1 GLY 629 HA2 -0.00 0.23 0.77 -0.51 4.01 4.50 2qa0A1 GLY 629 HA3 0.01 -0.03 0.26 -0.51 4.01 3.75 2qa0A1 ASN 630 H 0.05 0.35 0.21 -0.55 8.53 8.60 2qa0A1 ASN 630 HA 0.06 0.05 0.28 -0.75 4.76 4.40 2qa0A1 ASN 630 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 2qa0A1 ASN 630 HB3 0.01 0.25 -0.02 -0.04 2.79 2.99 2qa0A1 ASN 630 HD21 -0.03 -0.01 -0.16 -0.04 7.03 6.79 2qa0A1 ASN 630 HD22 -0.03 0.13 -0.23 -0.04 7.74 7.57 2qa0A1 PHE 631 H 0.16 0.30 0.03 -0.55 8.34 8.28 2qa0A1 PHE 631 HA 0.08 0.13 0.90 -0.75 4.62 4.97 2qa0A1 PHE 631 HB2 0.02 -0.00 -0.19 -0.04 3.15 2.94 2qa0A1 PHE 631 HB3 0.01 0.03 0.07 -0.04 3.06 3.12 2qa0A1 PHE 631 HD2 0.01 0.03 0.01 -0.04 7.28 7.29 2qa0A1 PHE 631 HE2 -0.09 0.01 -0.01 -0.04 7.38 7.25 2qa0A1 PHE 631 HZ 0.21 0.01 -0.02 -0.04 7.32 7.48 2qa0A1 HIS 632 H -0.16 0.13 0.08 -0.55 8.41 7.92 2qa0A1 HIS 632 HA -0.10 0.04 0.33 -0.75 4.63 4.15 2qa0A1 HIS 632 HB2 -0.45 -0.04 -0.05 -0.04 3.26 2.67 2qa0A1 HIS 632 HB3 -0.10 0.12 0.08 -0.04 3.20 3.25 2qa0A1 HIS 632 HD2 0.27 0.03 0.05 -0.04 6.97 7.27 2qa0A1 HIS 632 HE1 -0.20 0.01 -0.00 -0.04 7.75 7.51 2qa0A1 PRO 633 HA 0.00 0.11 0.15 -0.51 4.44 4.20 2qa0A1 PRO 633 HB2 -0.04 0.03 0.02 -0.04 2.28 2.26 2qa0A1 PRO 633 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 2qa0A1 PRO 633 HG2 -0.04 0.06 -0.07 -0.04 2.03 1.94 2qa0A1 PRO 633 HG3 -0.01 -0.01 -0.19 -0.04 2.03 1.78 2qa0A1 PRO 633 HD2 -0.14 0.15 -0.02 -0.04 3.68 3.63 2qa0A1 PRO 633 HD3 -0.06 -0.05 0.02 -0.04 3.65 3.52 2qa0A1 SER 634 H -0.07 0.62 -0.29 -0.55 8.46 8.17 2qa0A1 SER 634 HA -0.00 0.06 0.60 -0.75 4.49 4.40 2qa0A1 SER 634 HB2 -0.13 -0.08 0.02 -0.04 3.95 3.72 2qa0A1 SER 634 HB3 0.13 0.00 0.10 -0.04 3.93 4.12 2qa0A1 PRO 635 HA 0.06 0.01 0.22 -0.51 4.44 4.22 2qa0A1 PRO 635 HB2 0.09 0.08 -0.35 -0.04 2.28 2.05 2qa0A1 PRO 635 HB3 0.08 0.03 -0.15 -0.04 2.02 1.94 2qa0A1 PRO 635 HG2 0.15 0.05 -0.50 -0.04 2.03 1.69 2qa0A1 PRO 635 HG3 0.11 0.06 -0.18 -0.04 2.03 1.98 2qa0A1 PRO 635 HD2 0.08 0.20 -0.29 -0.04 3.68 3.62 2qa0A1 PRO 635 HD3 0.07 0.31 0.18 -0.04 3.65 4.17 2qa0A1 LEU 636 H 0.05 0.12 0.09 -0.55 8.37 8.08 2qa0A1 LEU 636 HA 0.07 0.09 0.23 -0.75 4.35 4.00 2qa0A1 LEU 636 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.61 2qa0A1 LEU 636 HB3 0.06 0.14 -0.15 -0.04 1.64 1.64 2qa0A1 LEU 636 HG 0.04 0.02 0.01 -0.04 1.64 1.66 2qa0A1 LEU 636 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 2qa0A1 LEU 636 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 2qa0A1 MET 637 H 0.06 0.05 -0.30 -0.55 8.47 7.73 2qa0A1 MET 637 HA 0.06 0.07 0.42 -0.75 4.52 4.32 2qa0A1 MET 637 HB2 0.04 0.03 -0.08 -0.04 2.15 2.09 2qa0A1 MET 637 HB3 0.03 -0.04 0.06 -0.04 2.03 2.05 2qa0A1 MET 637 HG2 0.02 0.06 0.02 -0.04 2.63 2.69 2qa0A1 MET 637 HG3 0.03 -0.05 -0.01 -0.04 2.56 2.49 2qa0A1 MET 637 HE3 -0.02 -0.04 -0.18 -0.04 2.10 1.81 2qa0A1 GLY 638 H 0.08 0.38 -0.74 -0.55 8.43 7.61 2qa0A1 GLY 638 HA2 0.09 0.01 0.19 -0.51 4.01 3.79 2qa0A1 GLY 638 HA3 0.13 0.19 0.70 -0.51 4.01 4.52 2qa0A1 GLY 639 H -0.01 0.14 0.03 -0.55 8.43 8.05 2qa0A1 GLY 639 HA2 -0.04 -0.03 0.26 -0.51 4.01 3.69 2qa0A1 GLY 639 HA3 0.14 0.23 0.72 -0.51 4.01 4.58 2qa0A1 PHE 640 H 0.46 0.65 0.42 -0.55 8.34 9.32 2qa0A1 PHE 640 HA 0.13 0.14 0.92 -0.75 4.62 5.06 2qa0A1 PHE 640 HB2 0.28 -0.08 0.10 -0.04 3.15 3.41 2qa0A1 PHE 640 HB3 0.14 0.05 -0.02 -0.04 3.06 3.20 2qa0A1 PHE 640 HD2 0.23 0.16 0.05 -0.04 7.28 7.67 2qa0A1 PHE 640 HE2 0.40 0.05 0.07 -0.04 7.38 7.86 2qa0A1 PHE 640 HZ 0.00 0.01 0.02 -0.04 7.32 7.31 2qa0A1 GLY 641 H 0.16 0.17 0.18 -0.55 8.43 8.38 2qa0A1 GLY 641 HA2 0.16 0.17 0.81 -0.51 4.01 4.64 2qa0A1 GLY 641 HA3 0.08 0.28 0.39 -0.51 4.01 4.25 2qa0A1 LEU 642 H 0.11 0.63 0.35 -0.55 8.37 8.92 2qa0A1 LEU 642 HA 0.02 0.18 0.98 -0.75 4.35 4.77 2qa0A1 LEU 642 HB2 -0.01 -0.00 -0.10 -0.04 1.64 1.49 2qa0A1 LEU 642 HB3 0.03 -0.06 -0.18 -0.04 1.64 1.39 2qa0A1 LEU 642 HG 0.27 0.10 -0.31 -0.04 1.64 1.66 2qa0A1 LEU 642 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 2qa0A1 LEU 642 HD23 0.17 0.06 -0.30 -0.04 0.89 0.78 2qa0A1 LYS 643 H -0.14 0.16 0.14 -0.55 8.42 8.03 2qa0A1 LYS 643 HA -0.29 0.15 0.54 -0.75 4.32 3.97 2qa0A1 LYS 643 HB2 -0.52 -0.03 0.08 -0.04 1.87 1.35 2qa0A1 LYS 643 HB3 -0.55 0.04 0.06 -0.04 1.79 1.30 2qa0A1 LYS 643 HG2 -0.16 0.05 -0.01 -0.04 1.46 1.30 2qa0A1 LYS 643 HG3 -0.13 -0.01 0.06 -0.04 1.46 1.34 2qa0A1 LYS 643 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.54 2qa0A1 LYS 643 HD3 -0.12 0.02 0.00 -0.04 1.68 1.54 2qa0A1 LYS 643 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.88 2qa0A1 LYS 643 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 2qa0A1 HIS 644 H -0.19 -0.01 -0.19 -0.55 8.41 7.48 2qa0A1 HIS 644 HA -0.59 0.24 0.75 -0.75 4.63 4.27 2qa0A1 HIS 644 HB2 -0.01 -0.07 0.17 -0.04 3.26 3.31 2qa0A1 HIS 644 HB3 0.13 0.06 0.08 -0.04 3.20 3.44 2qa0A1 HIS 644 HD2 -0.04 -0.04 -0.02 -0.04 6.97 6.82 2qa0A1 HIS 644 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2qa0A1 PRO 645 HA -0.21 0.03 0.31 -0.51 4.44 4.06 2qa0A1 PRO 645 HB2 -0.14 0.05 -0.10 -0.04 2.28 2.05 2qa0A1 PRO 645 HB3 -0.07 0.00 -0.11 -0.04 2.02 1.80 2qa0A1 PRO 645 HG2 -0.21 0.08 -0.24 -0.04 2.03 1.62 2qa0A1 PRO 645 HG3 -0.72 -0.02 -0.08 -0.04 2.03 1.17 2qa0A1 PRO 645 HD2 -0.80 0.14 -0.03 -0.04 3.68 2.95 2qa0A1 PRO 645 HD3 -0.40 0.26 -0.40 -0.04 3.65 3.07 2qa0A1 PRO 646 HA -1.49 0.07 0.32 -0.51 4.44 2.82 2qa0A1 PRO 646 HB2 -0.52 -0.03 -0.06 -0.04 2.28 1.64 2qa0A1 PRO 646 HB3 -0.58 0.03 -0.04 -0.04 2.02 1.39 2qa0A1 PRO 646 HG2 -1.98 -0.01 -0.05 -0.04 2.03 -0.05 2qa0A1 PRO 646 HG3 -1.47 0.04 -0.06 -0.04 2.03 0.49 2qa0A1 PRO 646 HD2 -2.16 0.05 0.05 -0.04 3.68 1.58 2qa0A1 PRO 646 HD3 -0.93 0.11 0.06 -0.04 3.65 2.85 2qa0A1 PRO 647 HA -0.00 0.11 0.38 -0.51 4.44 4.41 2qa0A1 PRO 647 HB2 -0.33 -0.11 -0.22 -0.04 2.28 1.57 2qa0A1 PRO 647 HB3 -0.32 0.08 -0.09 -0.04 2.02 1.65 2qa0A1 PRO 647 HG2 -0.37 -0.00 -0.14 -0.04 2.03 1.47 2qa0A1 PRO 647 HG3 -0.41 0.02 -0.06 -0.04 2.03 1.54 2qa0A1 PRO 647 HD2 -0.29 0.02 0.07 -0.04 3.68 3.44 2qa0A1 PRO 647 HD3 -0.27 0.19 0.11 -0.04 3.65 3.63 2qa0A1 GLN 648 H -0.10 0.10 0.14 -0.55 8.47 8.07 2qa0A1 GLN 648 HA -0.19 0.14 0.51 -0.75 4.36 4.07 2qa0A1 GLN 648 HB2 -0.36 -0.11 0.10 -0.04 2.15 1.74 2qa0A1 GLN 648 HB3 -0.41 0.06 -0.01 -0.04 2.02 1.62 2qa0A1 GLN 648 HG2 -0.49 0.03 0.01 -0.04 2.40 1.91 2qa0A1 GLN 648 HG3 -0.03 0.03 0.07 -0.04 2.39 2.42 2qa0A1 GLN 648 HE21 -0.12 0.44 -0.29 -0.04 6.97 6.96 2qa0A1 GLN 648 HE22 -0.10 -0.08 -0.14 -0.04 7.69 7.34 2qa0A1 ILE 649 H -0.15 0.27 0.16 -0.55 8.25 7.98 2qa0A1 ILE 649 HA -0.35 0.22 0.96 -0.75 4.18 4.26 2qa0A1 ILE 649 HB 0.01 -0.11 0.19 -0.04 1.89 1.95 2qa0A1 ILE 649 HG12 -0.31 -0.01 -0.26 -0.04 1.49 0.87 2qa0A1 ILE 649 HG13 -0.16 0.13 -0.17 -0.04 1.21 0.96 2qa0A1 ILE 649 HG23 -0.18 0.00 -0.19 -0.04 0.93 0.52 2qa0A1 ILE 649 HD13 -0.69 -0.01 -0.13 -0.04 0.88 0.01 2qa0A1 LEU 650 H -0.71 0.55 0.25 -0.55 8.37 7.92 2qa0A1 LEU 650 HA -0.15 0.28 0.97 -0.75 4.35 4.70 2qa0A1 LEU 650 HB2 -1.53 -0.02 0.04 -0.04 1.64 0.09 2qa0A1 LEU 650 HB3 -0.49 0.03 0.00 -0.04 1.64 1.15 2qa0A1 LEU 650 HG -0.65 -0.15 -0.39 -0.04 1.64 0.41 2qa0A1 LEU 650 HD13 -1.25 0.00 -0.14 -0.04 0.93 -0.50 2qa0A1 LEU 650 HD23 -0.95 0.02 -0.12 -0.04 0.89 -0.20 2qa0A1 ILE 651 H 0.17 0.69 0.25 -0.55 8.25 8.82 2qa0A1 ILE 651 HA 0.19 0.45 1.00 -0.75 4.18 5.07 2qa0A1 ILE 651 HB 0.10 -0.01 -0.26 -0.04 1.89 1.68 2qa0A1 ILE 651 HG12 -0.10 -0.03 -0.24 -0.04 1.49 1.07 2qa0A1 ILE 651 HG13 -0.01 0.11 -0.01 -0.04 1.21 1.26 2qa0A1 ILE 651 HG23 -0.30 -0.01 -0.26 -0.04 0.93 0.33 2qa0A1 ILE 651 HD13 -0.27 -0.02 -0.20 -0.04 0.88 0.34 2qa0A1 LYS 652 H -0.14 0.46 0.31 -0.55 8.42 8.50 2qa0A1 LYS 652 HA -0.24 0.12 0.70 -0.75 4.32 4.15 2qa0A1 LYS 652 HB2 -1.43 -0.03 -0.25 -0.04 1.87 0.12 2qa0A1 LYS 652 HB3 -1.55 -0.05 -0.13 -0.04 1.79 0.02 2qa0A1 LYS 652 HG2 -0.46 0.25 -0.16 -0.04 1.46 1.04 2qa0A1 LYS 652 HG3 -0.50 0.28 0.12 -0.04 1.46 1.31 2qa0A1 LYS 652 HD2 -0.49 0.02 -0.10 -0.04 1.69 1.08 2qa0A1 LYS 652 HD3 -1.92 -0.13 -0.25 -0.04 1.68 -0.66 2qa0A1 LYS 652 HE2 -1.02 -0.07 -0.20 -0.04 2.99 1.66 2qa0A1 LYS 652 HE3 -0.44 0.10 -0.28 -0.04 2.99 2.33 2qa0A1 ASN 653 H -0.16 0.22 0.16 -0.55 8.53 8.20 2qa0A1 ASN 653 HA -0.06 0.06 0.71 -0.75 4.76 4.72 2qa0A1 ASN 653 HB2 -0.04 -0.02 0.05 -0.04 2.88 2.83 2qa0A1 ASN 653 HB3 -0.01 0.08 -0.08 -0.04 2.79 2.74 2qa0A1 ASN 653 HD21 0.05 0.15 0.05 -0.04 7.03 7.24 2qa0A1 ASN 653 HD22 -0.01 0.02 -0.16 -0.04 7.74 7.55 2qa0A1 THR 654 H -0.06 0.52 0.28 -0.55 8.28 8.47 2qa0A1 THR 654 HA -0.12 0.06 0.40 -0.75 4.39 3.98 2qa0A1 THR 654 HB -0.02 -0.08 0.07 -0.04 4.32 4.25 2qa0A1 THR 654 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.15 2qa0A1 PRO 655 HA -0.46 0.02 0.40 -0.51 4.44 3.89 2qa0A1 PRO 655 HB2 -0.22 -0.01 -0.01 -0.04 2.28 2.00 2qa0A1 PRO 655 HB3 -1.37 0.02 0.01 -0.04 2.02 0.64 2qa0A1 PRO 655 HG2 -0.21 0.03 0.08 -0.04 2.03 1.89 2qa0A1 PRO 655 HG3 -0.32 0.08 0.10 -0.04 2.03 1.85 2qa0A1 PRO 655 HD2 -0.09 0.06 0.18 -0.04 3.68 3.79 2qa0A1 PRO 655 HD3 -0.13 0.13 0.24 -0.04 3.65 3.85 2qa0A1 VAL 656 H 0.01 0.16 0.10 -0.55 8.24 7.96 2qa0A1 VAL 656 HA 0.06 0.25 0.95 -0.75 4.13 4.64 2qa0A1 VAL 656 HB 0.06 -0.08 0.14 -0.04 2.12 2.20 2qa0A1 VAL 656 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2qa0A1 VAL 656 HG23 0.01 0.05 -0.14 -0.04 0.95 0.83 2qa0A1 PRO 657 HA -0.20 0.06 0.61 -0.51 4.44 4.39 2qa0A1 PRO 657 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.23 2qa0A1 PRO 657 HB3 -0.16 0.08 0.08 -0.04 2.02 1.98 2qa0A1 PRO 657 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 2qa0A1 PRO 657 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 2qa0A1 PRO 657 HD2 0.10 0.21 0.05 -0.04 3.68 4.00 2qa0A1 PRO 657 HD3 0.36 0.07 -0.44 -0.04 3.65 3.60 2qa0A1 ALA 658 H -0.19 0.63 0.38 -0.55 8.40 8.67 2qa0A1 ALA 658 HA -0.02 0.06 0.67 -0.75 4.34 4.30 2qa0A1 ALA 658 HB3 -0.04 -0.03 -0.14 -0.04 1.41 1.16 2qa0A1 ASP 659 H -0.02 0.01 0.08 -0.55 8.40 7.91 2qa0A1 ASP 659 HA -0.03 0.07 0.21 -0.75 4.63 4.13 2qa0A1 ASP 659 HB2 -0.02 0.11 0.04 -0.04 2.71 2.80 2qa0A1 ASP 659 HB3 -0.01 -0.05 0.11 -0.04 2.70 2.71 2qa0A1 PRO 660 HA -0.07 0.11 0.74 -0.51 4.44 4.71 2qa0A1 PRO 660 HB2 -0.03 0.06 0.09 -0.04 2.28 2.36 2qa0A1 PRO 660 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.02 2qa0A1 PRO 660 HG2 -0.01 0.08 -0.02 -0.04 2.03 2.04 2qa0A1 PRO 660 HG3 -0.01 -0.01 0.03 -0.04 2.03 1.99 2qa0A1 PRO 660 HD2 -0.02 -0.01 0.16 -0.04 3.68 3.77 2qa0A1 PRO 660 HD3 -0.03 0.19 -0.00 -0.04 3.65 3.77 2qa0A1 PRO 661 HA -0.02 0.03 0.43 -0.51 4.44 4.37 2qa0A1 PRO 661 HB2 -0.03 -0.03 0.08 -0.04 2.28 2.26 2qa0A1 PRO 661 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 2qa0A1 PRO 661 HG2 -0.05 0.05 -0.04 -0.04 2.03 1.94 2qa0A1 PRO 661 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 2qa0A1 PRO 661 HD2 -0.06 0.10 0.22 -0.04 3.68 3.89 2qa0A1 PRO 661 HD3 -0.06 0.11 0.18 -0.04 3.65 3.83 2qa0A1 THR 662 H -0.01 0.07 0.16 -0.55 8.28 7.95 2qa0A1 THR 662 HA 0.01 0.20 0.60 -0.75 4.39 4.44 2qa0A1 THR 662 HB 0.00 -0.04 0.13 -0.04 4.32 4.36 2qa0A1 THR 662 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2qa0A1 THR 663 H 0.00 0.14 -0.11 -0.55 8.28 7.77 2qa0A1 THR 663 HA 0.06 0.16 0.83 -0.75 4.39 4.68 2qa0A1 THR 663 HB 0.04 0.01 0.09 -0.04 4.32 4.42 2qa0A1 THR 663 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 2qa0A1 PHE 664 H 0.19 0.09 0.06 -0.55 8.34 8.13 2qa0A1 PHE 664 HA -0.00 0.08 0.28 -0.75 4.62 4.23 2qa0A1 PHE 664 HB2 -0.00 0.03 0.07 -0.04 3.15 3.21 2qa0A1 PHE 664 HB3 0.00 -0.04 0.06 -0.04 3.06 3.04 2qa0A1 PHE 664 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 2qa0A1 PHE 664 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 2qa0A1 PHE 664 HZ 0.01 0.03 -0.11 -0.04 7.32 7.20 2qa0A1 ASN 665 H -0.93 0.28 0.13 -0.55 8.53 7.46 2qa0A1 ASN 665 HA -0.53 0.03 0.69 -0.75 4.76 4.19 2qa0A1 ASN 665 HB2 -0.19 0.11 -0.05 -0.04 2.88 2.70 2qa0A1 ASN 665 HB3 -0.24 0.05 0.05 -0.04 2.79 2.61 2qa0A1 ASN 665 HD21 -0.09 -0.04 -0.04 -0.04 7.03 6.82 2qa0A1 ASN 665 HD22 -0.12 0.07 -0.05 -0.04 7.74 7.59 2qa0A1 GLN 666 H -0.37 0.11 0.10 -0.55 8.47 7.78 2qa0A1 GLN 666 HA -0.09 0.05 0.37 -0.75 4.36 3.93 2qa0A1 GLN 666 HB2 -0.05 -0.03 0.16 -0.04 2.15 2.19 2qa0A1 GLN 666 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.95 2qa0A1 GLN 666 HG2 0.04 0.03 -0.04 -0.04 2.40 2.39 2qa0A1 GLN 666 HG3 0.11 -0.00 0.03 -0.04 2.39 2.49 2qa0A1 GLN 666 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 2qa0A1 GLN 666 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2qa0A1 SER 667 H -0.12 -0.05 -0.18 -0.55 8.46 7.57 2qa0A1 SER 667 HA -0.02 -0.04 0.34 -0.75 4.49 4.01 2qa0A1 SER 667 HB2 -0.07 0.02 -0.07 -0.04 3.95 3.79 2qa0A1 SER 667 HB3 -0.03 0.09 0.03 -0.04 3.93 3.97 2qa0A1 LYS 668 H 0.02 0.01 0.17 -0.55 8.42 8.06 2qa0A1 LYS 668 HA 0.03 0.07 0.52 -0.75 4.32 4.19 2qa0A1 LYS 668 HB2 0.10 0.06 0.13 -0.04 1.87 2.11 2qa0A1 LYS 668 HB3 0.06 -0.04 0.16 -0.04 1.79 1.93 2qa0A1 LYS 668 HG2 0.05 -0.13 0.09 -0.04 1.46 1.44 2qa0A1 LYS 668 HG3 0.09 0.14 -0.19 -0.04 1.46 1.45 2qa0A1 LYS 668 HD2 0.13 0.07 0.02 -0.04 1.69 1.87 2qa0A1 LYS 668 HD3 0.09 -0.05 0.04 -0.04 1.68 1.72 2qa0A1 LYS 668 HE2 0.08 -0.07 0.02 -0.04 2.99 2.97 2qa0A1 LYS 668 HE3 0.11 0.05 -0.01 -0.04 2.99 3.10 2qa0A1 LEU 669 H 0.02 0.08 0.19 -0.55 8.37 8.11 2qa0A1 LEU 669 HA -0.11 0.05 0.45 -0.75 4.35 3.98 2qa0A1 LEU 669 HB2 -0.14 0.01 0.08 -0.04 1.64 1.54 2qa0A1 LEU 669 HB3 -0.43 -0.04 0.07 -0.04 1.64 1.20 2qa0A1 LEU 669 HG -0.13 0.04 0.06 -0.04 1.64 1.57 2qa0A1 LEU 669 HD13 -0.11 0.02 0.06 -0.04 0.93 0.86 2qa0A1 LEU 669 HD23 -0.01 0.00 0.10 -0.04 0.89 0.94 2qa0A1 ASN 670 H -0.18 0.01 0.20 -0.55 8.53 8.02 2qa0A1 ASN 670 HA 0.28 0.23 0.70 -0.75 4.76 5.21 2qa0A1 ASN 670 HB2 0.11 -0.01 0.14 -0.04 2.88 3.08 2qa0A1 ASN 670 HB3 0.07 0.10 -0.16 -0.04 2.79 2.76 2qa0A1 ASN 670 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 2qa0A1 ASN 670 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 2qa0A1 SER 671 H -0.43 0.03 0.11 -0.55 8.46 7.62 2qa0A1 SER 671 HA -0.05 0.18 0.90 -0.75 4.49 4.77 2qa0A1 SER 671 HB2 -0.09 -0.00 0.03 -0.04 3.95 3.85 2qa0A1 SER 671 HB3 -0.18 0.03 0.18 -0.04 3.93 3.92 2qa0A1 PHE 672 H 0.19 0.25 0.08 -0.55 8.34 8.31 2qa0A1 PHE 672 HA -0.00 0.06 1.11 -0.75 4.62 5.03 2qa0A1 PHE 672 HB2 0.15 0.00 -0.09 -0.04 3.15 3.17 2qa0A1 PHE 672 HB3 -0.03 0.07 -0.02 -0.04 3.06 3.04 2qa0A1 PHE 672 HD2 -0.02 -0.00 -0.44 -0.04 7.28 6.77 2qa0A1 PHE 672 HE2 -0.02 0.05 -0.19 -0.04 7.38 7.18 2qa0A1 PHE 672 HZ -0.02 0.12 -0.18 -0.04 7.32 7.21 2qa0A1 ILE 673 H 0.15 0.73 0.20 -0.55 8.25 8.78 2qa0A1 ILE 673 HA 0.07 -0.02 0.51 -0.75 4.18 3.99 2qa0A1 ILE 673 HB 0.07 0.06 0.09 -0.04 1.89 2.07 2qa0A1 ILE 673 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 2qa0A1 ILE 673 HG13 0.04 0.09 -0.16 -0.04 1.21 1.13 2qa0A1 ILE 673 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 2qa0A1 ILE 673 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 2qa0A1 THR 674 H 0.07 0.12 0.23 -0.55 8.28 8.15 2qa0A1 THR 674 HA 0.10 0.10 0.64 -0.75 4.39 4.48 2qa0A1 THR 674 HB 0.05 0.17 0.33 -0.04 4.32 4.84 2qa0A1 THR 674 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.15 2qa0A1 GLN 675 H 0.08 0.27 0.30 -0.55 8.47 8.56 2qa0A1 GLN 675 HA 0.09 0.04 0.72 -0.75 4.36 4.46 2qa0A1 GLN 675 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 2qa0A1 GLN 675 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 2qa0A1 GLN 675 HG2 0.06 0.05 -0.37 -0.04 2.40 2.09 2qa0A1 GLN 675 HG3 0.04 0.01 -0.11 -0.04 2.39 2.29 2qa0A1 GLN 675 HE21 0.00 -0.07 -0.06 -0.04 6.97 6.80 2qa0A1 GLN 675 HE22 0.01 0.10 -0.10 -0.04 7.69 7.66 2qa0A1 TYR 676 H -0.22 0.68 0.44 -0.55 8.29 8.63 2qa0A1 TYR 676 HA -0.04 0.17 0.75 -0.75 4.56 4.69 2qa0A1 TYR 676 HB2 -0.06 0.13 0.10 -0.04 3.06 3.20 2qa0A1 TYR 676 HB3 -0.06 -0.06 -0.09 -0.04 2.98 2.73 2qa0A1 TYR 676 HD2 -0.04 0.05 -0.18 -0.04 7.15 6.93 2qa0A1 TYR 676 HE2 -0.05 -0.01 -0.18 -0.04 6.85 6.57 2qa0A1 SER 677 H 0.18 0.62 0.40 -0.55 8.46 9.10 2qa0A1 SER 677 HA -0.15 0.26 1.23 -0.75 4.49 5.07 2qa0A1 SER 677 HB2 0.16 0.01 0.02 -0.04 3.95 4.09 2qa0A1 SER 677 HB3 0.06 -0.02 -0.13 -0.04 3.93 3.79 2qa0A1 THR 678 H -0.23 0.53 0.42 -0.55 8.28 8.45 2qa0A1 THR 678 HA -0.80 0.22 0.77 -0.75 4.39 3.83 2qa0A1 THR 678 HB -0.08 -0.03 -0.06 -0.04 4.32 4.12 2qa0A1 THR 678 HG23 -0.19 -0.00 -0.05 -0.04 1.22 0.94 2qa0A1 GLY 679 H -1.64 0.48 0.39 -0.55 8.43 7.11 2qa0A1 GLY 679 HA2 -0.52 0.21 0.46 -0.51 4.01 3.66 2qa0A1 GLY 679 HA3 -0.69 0.05 0.45 -0.51 4.01 3.31 2qa0A1 GLN 680 H -0.49 0.50 0.26 -0.55 8.47 8.19 2qa0A1 GLN 680 HA -0.25 0.34 1.33 -0.75 4.36 5.03 2qa0A1 GLN 680 HB2 -1.09 -0.04 -0.10 -0.04 2.15 0.88 2qa0A1 GLN 680 HB3 -0.34 0.07 0.05 -0.04 2.02 1.76 2qa0A1 GLN 680 HG2 -0.62 0.02 -0.09 -0.04 2.40 1.67 2qa0A1 GLN 680 HG3 -0.12 -0.03 -0.16 -0.04 2.39 2.04 2qa0A1 GLN 680 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.81 2qa0A1 GLN 680 HE22 0.11 0.09 -0.16 -0.04 7.69 7.69 2qa0A1 VAL 681 H -0.07 0.52 0.43 -0.55 8.24 8.57 2qa0A1 VAL 681 HA -0.16 0.30 1.02 -0.75 4.13 4.53 2qa0A1 VAL 681 HB 0.10 -0.02 -0.13 -0.04 2.12 2.04 2qa0A1 VAL 681 HG13 0.47 0.02 -0.04 -0.04 0.97 1.38 2qa0A1 VAL 681 HG23 -0.42 0.01 -0.07 -0.04 0.95 0.43 2qa0A1 SER 682 H -0.30 0.56 0.42 -0.55 8.46 8.60 2qa0A1 SER 682 HA -0.14 0.43 1.24 -0.75 4.49 5.26 2qa0A1 SER 682 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 2qa0A1 SER 682 HB3 -0.10 0.01 -0.04 -0.04 3.93 3.76 2qa0A1 VAL 683 H -0.12 0.66 0.41 -0.55 8.24 8.64 2qa0A1 VAL 683 HA -0.21 0.27 1.14 -0.75 4.13 4.58 2qa0A1 VAL 683 HB -0.09 0.01 0.07 -0.04 2.12 2.07 2qa0A1 VAL 683 HG13 -0.92 -0.01 -0.03 -0.04 0.97 -0.04 2qa0A1 VAL 683 HG23 -0.09 0.03 -0.20 -0.04 0.95 0.65 2qa0A1 GLU 684 H -0.18 0.60 0.41 -0.55 8.60 8.89 2qa0A1 GLU 684 HA -0.08 0.37 1.23 -0.75 4.29 5.06 2qa0A1 GLU 684 HB2 -0.14 -0.03 0.01 -0.04 2.09 1.89 2qa0A1 GLU 684 HB3 -0.15 -0.11 0.20 -0.04 1.99 1.88 2qa0A1 GLU 684 HG2 -0.12 -0.02 -0.22 -0.04 2.34 1.94 2qa0A1 GLU 684 HG3 -0.10 0.13 -0.01 -0.04 2.34 2.32 2qa0A1 ILE 685 H -0.08 0.55 0.37 -0.55 8.25 8.54 2qa0A1 ILE 685 HA -0.25 0.31 1.29 -0.75 4.18 4.78 2qa0A1 ILE 685 HB -0.26 -0.04 0.08 -0.04 1.89 1.63 2qa0A1 ILE 685 HG12 -0.21 0.05 -0.07 -0.04 1.49 1.22 2qa0A1 ILE 685 HG13 -0.27 -0.06 -0.44 -0.04 1.21 0.41 2qa0A1 ILE 685 HG23 -1.42 0.00 -0.11 -0.04 0.93 -0.64 2qa0A1 ILE 685 HD13 -0.40 -0.00 -0.10 -0.04 0.88 0.33 2qa0A1 GLU 686 H -0.32 0.61 0.45 -0.55 8.60 8.79 2qa0A1 GLU 686 HA -0.10 0.18 1.07 -0.75 4.29 4.68 2qa0A1 GLU 686 HB2 -0.11 0.01 0.06 -0.04 2.09 2.00 2qa0A1 GLU 686 HB3 -0.14 -0.11 0.23 -0.04 1.99 1.94 2qa0A1 GLU 686 HG2 -0.03 0.06 -0.21 -0.04 2.34 2.12 2qa0A1 GLU 686 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.21 2qa0A1 TRP 687 H 0.20 0.72 0.45 -0.55 7.97 8.79 2qa0A1 TRP 687 HA 0.00 0.23 1.16 -0.75 4.62 5.26 2qa0A1 TRP 687 HB2 0.05 -0.05 0.06 -0.04 3.23 3.24 2qa0A1 TRP 687 HB3 0.22 0.02 -0.03 -0.04 3.23 3.40 2qa0A1 TRP 687 HD1 -0.18 0.21 0.03 -0.04 7.22 7.24 2qa0A1 TRP 687 HE1 -0.32 -0.00 -0.04 -0.04 10.20 9.79 2qa0A1 TRP 687 HE3 0.35 -0.03 -0.38 -0.04 7.59 7.49 2qa0A1 TRP 687 HZ2 -0.12 0.02 -0.08 -0.04 7.44 7.22 2qa0A1 TRP 687 HZ3 0.47 0.03 -0.09 -0.04 7.13 7.50 2qa0A1 TRP 687 HH2 0.24 -0.00 -0.08 -0.04 7.19 7.30 2qa0A1 GLU 688 H 0.27 0.64 0.35 -0.55 8.60 9.31 2qa0A1 GLU 688 HA 0.20 0.22 1.02 -0.75 4.29 4.98 2qa0A1 GLU 688 HB2 0.13 -0.05 0.06 -0.04 2.09 2.18 2qa0A1 GLU 688 HB3 0.26 -0.01 0.11 -0.04 1.99 2.31 2qa0A1 GLU 688 HG2 0.48 0.07 -0.18 -0.04 2.34 2.67 2qa0A1 GLU 688 HG3 0.21 0.04 0.13 -0.04 2.34 2.67 2qa0A1 LEU 689 H 0.20 0.80 0.26 -0.55 8.37 9.09 2qa0A1 LEU 689 HA 0.27 0.22 1.00 -0.75 4.35 5.08 2qa0A1 LEU 689 HB2 0.13 -0.07 0.01 -0.04 1.64 1.68 2qa0A1 LEU 689 HB3 0.14 0.05 -0.02 -0.04 1.64 1.77 2qa0A1 LEU 689 HG 0.18 -0.06 -0.40 -0.04 1.64 1.32 2qa0A1 LEU 689 HD13 0.32 0.02 -0.16 -0.04 0.93 1.07 2qa0A1 LEU 689 HD23 0.20 0.02 -0.15 -0.04 0.89 0.91 2qa0A1 GLN 690 H -0.08 0.71 0.15 -0.55 8.47 8.70 2qa0A1 GLN 690 HA -0.29 0.12 0.85 -0.75 4.36 4.29 2qa0A1 GLN 690 HB2 -1.78 -0.01 -0.12 -0.04 2.15 0.20 2qa0A1 GLN 690 HB3 -0.34 -0.08 0.08 -0.04 2.02 1.64 2qa0A1 GLN 690 HG2 -0.05 0.12 -0.16 -0.04 2.40 2.27 2qa0A1 GLN 690 HG3 -0.30 -0.01 -0.00 -0.04 2.39 2.04 2qa0A1 GLN 690 HE21 0.11 -0.00 -0.06 -0.04 6.97 6.98 2qa0A1 GLN 690 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2qa0A1 LYS 691 H -0.08 0.14 0.05 -0.55 8.42 7.98 2qa0A1 LYS 691 HA -0.13 0.11 0.55 -0.75 4.32 4.10 2qa0A1 LYS 691 HB2 -0.15 0.08 0.15 -0.04 1.87 1.92 2qa0A1 LYS 691 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.79 2qa0A1 LYS 691 HG2 -0.07 -0.07 0.06 -0.04 1.46 1.34 2qa0A1 LYS 691 HG3 -0.15 0.06 -0.24 -0.04 1.46 1.10 2qa0A1 LYS 691 HD2 -0.09 0.05 -0.00 -0.04 1.69 1.61 2qa0A1 LYS 691 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 2qa0A1 LYS 691 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2qa0A1 LYS 691 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 2qa0A1 GLU 692 H -0.38 0.31 0.33 -0.55 8.60 8.32 2qa0A1 GLU 692 HA -2.07 0.03 0.63 -0.75 4.29 2.13 2qa0A1 GLU 692 HB2 -1.01 0.02 0.02 -0.04 2.09 1.07 2qa0A1 GLU 692 HB3 -0.53 0.16 0.21 -0.04 1.99 1.79 2qa0A1 GLU 692 HG2 -1.31 -0.17 0.05 -0.04 2.34 0.87 2qa0A1 GLU 692 HG3 -0.50 0.06 0.01 -0.04 2.34 1.87 2qa0A1 ASN 693 H -2.52 0.13 0.14 -0.55 8.53 5.73 2qa0A1 ASN 693 HA -0.31 0.21 0.77 -0.75 4.76 4.68 2qa0A1 ASN 693 HB2 -0.17 0.07 -0.14 -0.04 2.88 2.59 2qa0A1 ASN 693 HB3 0.03 -0.02 0.09 -0.04 2.79 2.85 2qa0A1 ASN 693 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 2qa0A1 ASN 693 HD22 0.15 -0.01 0.04 -0.04 7.74 7.88 2qa0A1 SER 694 H -0.44 0.12 -0.04 -0.55 8.46 7.55 2qa0A1 SER 694 HA 0.22 0.06 0.55 -0.75 4.49 4.57 2qa0A1 SER 694 HB2 0.44 0.08 0.16 -0.04 3.95 4.58 2qa0A1 SER 694 HB3 0.00 0.08 0.12 -0.04 3.93 4.10 2qa0A1 LYS 695 H 0.12 0.10 0.16 -0.55 8.42 8.25 2qa0A1 LYS 695 HA 0.06 0.26 0.80 -0.75 4.32 4.68 2qa0A1 LYS 695 HB2 0.09 -0.05 0.09 -0.04 1.87 1.96 2qa0A1 LYS 695 HB3 0.10 -0.01 0.17 -0.04 1.79 2.00 2qa0A1 LYS 695 HG2 0.06 0.05 -0.06 -0.04 1.46 1.48 2qa0A1 LYS 695 HG3 0.06 -0.03 0.02 -0.04 1.46 1.46 2qa0A1 LYS 695 HD2 0.04 0.13 0.00 -0.04 1.69 1.82 2qa0A1 LYS 695 HD3 0.03 0.02 -0.07 -0.04 1.68 1.61 2qa0A1 LYS 695 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 2qa0A1 LYS 695 HE3 0.10 -0.02 0.03 -0.04 2.99 3.06 2qa0A1 ARG 696 H 0.10 -0.01 -0.21 -0.55 8.46 7.78 2qa0A1 ARG 696 HA 0.13 -0.04 0.45 -0.75 4.34 4.13 2qa0A1 ARG 696 HB2 0.11 -0.06 0.07 -0.04 1.90 1.98 2qa0A1 ARG 696 HB3 0.08 0.02 0.04 -0.04 1.80 1.90 2qa0A1 ARG 696 HG2 0.07 0.27 -0.33 -0.04 1.67 1.64 2qa0A1 ARG 696 HG3 0.10 -0.12 -0.00 -0.04 1.67 1.60 2qa0A1 ARG 696 HD2 0.09 -0.09 -0.03 -0.04 3.22 3.14 2qa0A1 ARG 696 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 2qa0A1 TRP 697 H 0.29 0.02 0.21 -0.55 7.97 7.94 2qa0A1 TRP 697 HA 0.01 0.15 0.49 -0.75 4.62 4.51 2qa0A1 TRP 697 HB2 0.01 0.03 0.13 -0.04 3.23 3.36 2qa0A1 TRP 697 HB3 0.01 -0.08 0.16 -0.04 3.23 3.28 2qa0A1 TRP 697 HD1 0.01 -0.02 -0.18 -0.04 7.22 6.98 2qa0A1 TRP 697 HE1 0.00 -0.03 -0.04 -0.04 10.20 10.09 2qa0A1 TRP 697 HE3 0.00 0.05 0.01 -0.04 7.59 7.61 2qa0A1 TRP 697 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.37 2qa0A1 TRP 697 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 2qa0A1 TRP 697 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.12 2qa0A1 ASN 698 H 0.22 -0.04 0.03 -0.55 8.53 8.19 2qa0A1 ASN 698 HA -0.00 0.11 0.53 -0.75 4.76 4.65 2qa0A1 ASN 698 HB2 0.08 0.07 0.06 -0.04 2.88 3.05 2qa0A1 ASN 698 HB3 0.18 -0.07 0.08 -0.04 2.79 2.94 2qa0A1 ASN 698 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.96 2qa0A1 ASN 698 HD22 0.06 0.10 -0.08 -0.04 7.74 7.78 2qa0A1 PRO 699 HA -0.05 0.05 0.37 -0.51 4.44 4.29 2qa0A1 PRO 699 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.23 2qa0A1 PRO 699 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2qa0A1 PRO 699 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 2qa0A1 PRO 699 HG3 -0.09 0.06 0.09 -0.04 2.03 2.06 2qa0A1 PRO 699 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 2qa0A1 PRO 699 HD3 -0.06 0.13 0.24 -0.04 3.65 3.92 2qa0A1 GLU 700 H -0.01 0.09 0.13 -0.55 8.60 8.26 2qa0A1 GLU 700 HA 0.05 0.14 0.76 -0.75 4.29 4.48 2qa0A1 GLU 700 HB2 0.03 0.02 0.03 -0.04 2.09 2.12 2qa0A1 GLU 700 HB3 0.08 0.10 0.14 -0.04 1.99 2.27 2qa0A1 GLU 700 HG2 0.03 0.06 -0.11 -0.04 2.34 2.29 2qa0A1 GLU 700 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2qa0A1 ILE 701 H 0.09 0.18 0.16 -0.55 8.25 8.13 2qa0A1 ILE 701 HA 0.08 0.05 0.57 -0.75 4.18 4.13 2qa0A1 ILE 701 HB 0.13 0.18 0.14 -0.04 1.89 2.29 2qa0A1 ILE 701 HG12 0.07 -0.01 -0.00 -0.04 1.49 1.50 2qa0A1 ILE 701 HG13 0.07 -0.02 0.03 -0.04 1.21 1.24 2qa0A1 ILE 701 HG23 0.22 -0.02 -0.10 -0.04 0.93 0.99 2qa0A1 ILE 701 HD13 0.05 -0.00 0.00 -0.04 0.88 0.89 2qa0A1 GLN 702 H 0.09 0.21 0.14 -0.55 8.47 8.36 2qa0A1 GLN 702 HA 0.01 0.15 0.73 -0.75 4.36 4.50 2qa0A1 GLN 702 HB2 -0.04 -0.06 -0.09 -0.04 2.15 1.92 2qa0A1 GLN 702 HB3 -0.08 0.06 -0.03 -0.04 2.02 1.93 2qa0A1 GLN 702 HG2 0.02 0.01 -1.05 -0.04 2.40 1.33 2qa0A1 GLN 702 HG3 -0.03 -0.04 -0.16 -0.04 2.39 2.12 2qa0A1 GLN 702 HE21 -0.02 0.33 0.15 -0.04 6.97 7.40 2qa0A1 GLN 702 HE22 0.04 0.25 -0.04 -0.04 7.69 7.90 2qa0A1 TYR 703 H -0.53 0.17 0.05 -0.55 8.29 7.42 2qa0A1 TYR 703 HA -0.22 0.06 0.53 -0.75 4.56 4.18 2qa0A1 TYR 703 HB2 -1.13 -0.00 -0.01 -0.04 3.06 1.88 2qa0A1 TYR 703 HB3 -0.48 0.01 0.06 -0.04 2.98 2.53 2qa0A1 TYR 703 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.88 2qa0A1 TYR 703 HE2 0.09 -0.02 -0.17 -0.04 6.85 6.70 2qa0A1 THR 704 H -0.71 0.21 0.18 -0.55 8.28 7.41 2qa0A1 THR 704 HA -0.17 0.15 0.84 -0.75 4.39 4.45 2qa0A1 THR 704 HB -0.12 0.03 -0.22 -0.04 4.32 3.97 2qa0A1 THR 704 HG23 -0.13 0.00 -0.07 -0.04 1.22 0.98 2qa0A1 SER 705 H -0.05 0.11 0.10 -0.55 8.46 8.07 2qa0A1 SER 705 HA 0.01 0.04 0.51 -0.75 4.49 4.29 2qa0A1 SER 705 HB2 0.07 -0.02 0.09 -0.04 3.95 4.05 2qa0A1 SER 705 HB3 0.02 0.00 0.06 -0.04 3.93 3.97 2qa0A1 ASN 706 H 0.03 0.05 0.15 -0.55 8.53 8.21 2qa0A1 ASN 706 HA 0.03 0.06 0.48 -0.75 4.76 4.57 2qa0A1 ASN 706 HB2 0.04 0.02 0.05 -0.04 2.88 2.95 2qa0A1 ASN 706 HB3 0.07 -0.04 0.04 -0.04 2.79 2.82 2qa0A1 ASN 706 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 2qa0A1 ASN 706 HD22 0.04 -0.00 0.03 -0.04 7.74 7.76 2qa0A1 TYR 707 H 0.10 0.03 0.16 -0.55 8.29 8.03 2qa0A1 TYR 707 HA -0.13 0.19 0.65 -0.75 4.56 4.52 2qa0A1 TYR 707 HB2 -0.19 0.05 0.06 -0.04 3.06 2.94 2qa0A1 TYR 707 HB3 -0.40 -0.07 0.14 -0.04 2.98 2.61 2qa0A1 TYR 707 HD2 -1.12 0.00 -0.05 -0.04 7.15 5.94 2qa0A1 TYR 707 HE2 -0.23 -0.01 -0.03 -0.04 6.85 6.54 2qa0A1 TYR 708 H 0.11 -0.02 0.07 -0.55 8.29 7.90 2qa0A1 TYR 708 HA -0.19 0.12 0.51 -0.75 4.56 4.24 2qa0A1 TYR 708 HB2 0.03 0.00 0.09 -0.04 3.06 3.14 2qa0A1 TYR 708 HB3 -0.00 0.01 0.10 -0.04 2.98 3.05 2qa0A1 TYR 708 HD2 0.06 -0.01 0.05 -0.04 7.15 7.21 2qa0A1 TYR 708 HE2 0.14 0.01 -0.00 -0.04 6.85 6.96 2qa0A1 LYS 709 H 0.11 0.04 0.14 -0.55 8.42 8.14 2qa0A1 LYS 709 HA -0.01 0.08 0.35 -0.75 4.32 3.98 2qa0A1 LYS 709 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 2qa0A1 LYS 709 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 2qa0A1 LYS 709 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 2qa0A1 LYS 709 HG3 0.02 0.01 -0.15 -0.04 1.46 1.30 2qa0A1 LYS 709 HD2 0.00 0.01 -0.08 -0.04 1.69 1.59 2qa0A1 LYS 709 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2qa0A1 LYS 709 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2qa0A1 LYS 709 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2qa0A1 SER 710 H -0.00 0.27 0.19 -0.55 8.46 8.37 2qa0A1 SER 710 HA 0.01 0.07 0.67 -0.75 4.49 4.48 2qa0A1 SER 710 HB2 0.02 0.15 -0.19 -0.04 3.95 3.88 2qa0A1 SER 710 HB3 0.00 0.12 0.03 -0.04 3.93 4.04 2qa0A1 THR 711 H -0.01 0.13 0.14 -0.55 8.28 8.00 2qa0A1 THR 711 HA -0.01 0.06 0.41 -0.75 4.39 4.10 2qa0A1 THR 711 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 2qa0A1 THR 711 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 2qa0A1 SER 712 H -0.02 0.11 -0.17 -0.55 8.46 7.84 2qa0A1 SER 712 HA -0.02 0.20 0.69 -0.75 4.49 4.61 2qa0A1 SER 712 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 2qa0A1 SER 712 HB3 -0.04 -0.03 -0.20 -0.04 3.93 3.62 2qa0A1 VAL 713 H -0.02 0.21 0.06 -0.55 8.24 7.94 2qa0A1 VAL 713 HA 0.01 0.15 0.77 -0.75 4.13 4.31 2qa0A1 VAL 713 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2qa0A1 VAL 713 HG13 0.06 0.06 -0.15 -0.04 0.97 0.91 2qa0A1 VAL 713 HG23 0.01 0.00 -0.08 -0.04 0.95 0.85 2qa0A1 ASP 714 H 0.04 0.14 0.10 -0.55 8.40 8.13 2qa0A1 ASP 714 HA -0.13 0.01 0.44 -0.75 4.63 4.21 2qa0A1 ASP 714 HB2 0.15 -0.02 0.15 -0.04 2.71 2.95 2qa0A1 ASP 714 HB3 0.13 0.03 -0.01 -0.04 2.70 2.81 2qa0A1 PHE 715 H -0.41 0.14 0.28 -0.55 8.34 7.79 2qa0A1 PHE 715 HA -0.29 0.24 0.54 -0.75 4.62 4.36 2qa0A1 PHE 715 HB2 0.07 0.23 0.23 -0.04 3.15 3.64 2qa0A1 PHE 715 HB3 0.14 -0.05 0.26 -0.04 3.06 3.38 2qa0A1 PHE 715 HD2 0.06 0.04 -0.13 -0.04 7.28 7.21 2qa0A1 PHE 715 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 2qa0A1 PHE 715 HZ -0.02 0.11 -0.07 -0.04 7.32 7.31 2qa0A1 ALA 716 H -0.21 0.26 0.23 -0.55 8.40 8.14 2qa0A1 ALA 716 HA 0.15 0.09 0.57 -0.75 4.34 4.39 2qa0A1 ALA 716 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 2qa0A1 VAL 717 H -0.04 0.12 0.12 -0.55 8.24 7.89 2qa0A1 VAL 717 HA -0.13 0.34 0.76 -0.75 4.13 4.35 2qa0A1 VAL 717 HB -0.07 -0.16 -0.12 -0.04 2.12 1.73 2qa0A1 VAL 717 HG13 -0.34 0.00 -0.23 -0.04 0.97 0.35 2qa0A1 VAL 717 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 2qa0A1 ASN 718 H -0.07 0.21 0.18 -0.55 8.53 8.31 2qa0A1 ASN 718 HA -0.05 0.19 0.55 -0.75 4.76 4.70 2qa0A1 ASN 718 HB2 -0.04 -0.19 0.27 -0.04 2.88 2.88 2qa0A1 ASN 718 HB3 -0.03 -0.69 0.10 -0.04 2.79 2.14 2qa0A1 ASN 718 HD21 -0.04 0.09 0.00 -0.04 7.03 7.04 2qa0A1 ASN 718 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.66 2qa0A1 THR 719 H -0.02 0.22 0.19 -0.55 8.28 8.12 2qa0A1 THR 719 HA -0.01 0.17 0.55 -0.75 4.39 4.35 2qa0A1 THR 719 HB -0.01 0.05 0.14 -0.04 4.32 4.45 2qa0A1 THR 719 HG23 -0.01 0.02 0.08 -0.04 1.22 1.26 2qa0A1 GLU 720 H -0.02 -0.13 -0.32 -0.55 8.60 7.59 2qa0A1 GLU 720 HA -0.00 0.25 0.69 -0.75 4.29 4.48 2qa0A1 GLU 720 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.95 2qa0A1 GLU 720 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 2qa0A1 GLU 720 HG2 -0.01 -0.10 -0.02 -0.04 2.34 2.16 2qa0A1 GLU 720 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 2qa0A1 GLY 721 H -0.01 0.32 -0.44 -0.55 8.43 7.75 2qa0A1 GLY 721 HA2 0.00 0.07 0.23 -0.51 4.01 3.80 2qa0A1 GLY 721 HA3 0.02 0.17 0.45 -0.51 4.01 4.14 2qa0A1 VAL 722 H -0.03 -0.11 -0.09 -0.55 8.24 7.46 2qa0A1 VAL 722 HA 0.01 0.23 0.81 -0.75 4.13 4.43 2qa0A1 VAL 722 HB -0.04 -0.13 0.08 -0.04 2.12 1.99 2qa0A1 VAL 722 HG13 -0.02 0.05 -0.15 -0.04 0.97 0.81 2qa0A1 VAL 722 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 2qa0A1 TYR 723 H 0.04 0.19 0.17 -0.55 8.29 8.14 2qa0A1 TYR 723 HA -0.27 0.20 0.52 -0.75 4.56 4.26 2qa0A1 TYR 723 HB2 -0.70 -0.01 -0.01 -0.04 3.06 2.31 2qa0A1 TYR 723 HB3 -0.12 -0.00 0.06 -0.04 2.98 2.87 2qa0A1 TYR 723 HD2 -0.29 -0.06 -0.25 -0.04 7.15 6.52 2qa0A1 TYR 723 HE2 0.07 0.09 -0.27 -0.04 6.85 6.69 2qa0A1 SER 724 H -0.91 0.37 0.25 -0.55 8.46 7.63 2qa0A1 SER 724 HA -0.27 0.13 0.66 -0.75 4.49 4.25 2qa0A1 SER 724 HB2 -0.22 -0.04 -0.00 -0.04 3.95 3.65 2qa0A1 SER 724 HB3 -0.19 0.07 -0.24 -0.04 3.93 3.54 2qa0A1 GLU 725 H -0.23 0.23 0.07 -0.55 8.60 8.13 2qa0A1 GLU 725 HA -0.72 0.13 0.86 -0.75 4.29 3.81 2qa0A1 GLU 725 HB2 -0.07 0.04 0.15 -0.04 2.09 2.17 2qa0A1 GLU 725 HB3 0.02 0.08 0.06 -0.04 1.99 2.10 2qa0A1 GLU 725 HG2 0.30 0.04 -0.06 -0.04 2.34 2.58 2qa0A1 GLU 725 HG3 0.02 -0.10 -0.21 -0.04 2.34 2.02 2qa0A1 PRO 726 HA -0.22 0.06 0.36 -0.51 4.44 4.12 2qa0A1 PRO 726 HB2 -0.24 0.05 -0.03 -0.04 2.28 2.02 2qa0A1 PRO 726 HB3 -0.19 0.03 0.06 -0.04 2.02 1.87 2qa0A1 PRO 726 HG2 -0.48 -0.06 0.13 -0.04 2.03 1.58 2qa0A1 PRO 726 HG3 -0.39 0.05 0.05 -0.04 2.03 1.71 2qa0A1 PRO 726 HD2 -2.04 0.14 0.18 -0.04 3.68 1.91 2qa0A1 PRO 726 HD3 -1.11 0.34 0.36 -0.04 3.65 3.20 2qa0A1 ARG 727 H -0.21 0.13 -0.26 -0.55 8.46 7.57 2qa0A1 ARG 727 HA -0.01 0.21 0.60 -0.75 4.34 4.39 2qa0A1 ARG 727 HB2 0.12 0.11 0.06 -0.04 1.90 2.14 2qa0A1 ARG 727 HB3 0.05 0.02 -0.27 -0.04 1.80 1.57 2qa0A1 ARG 727 HG2 0.22 -0.15 -0.15 -0.04 1.67 1.55 2qa0A1 ARG 727 HG3 0.31 0.06 -0.42 -0.04 1.67 1.57 2qa0A1 ARG 727 HD2 0.49 -0.03 -0.10 -0.04 3.22 3.54 2qa0A1 ARG 727 HD3 0.27 0.06 -0.07 -0.04 3.22 3.44 2qa0A1 PRO 728 HA -0.10 0.03 0.54 -0.51 4.44 4.41 2qa0A1 PRO 728 HB2 0.10 -0.02 -0.07 -0.04 2.28 2.25 2qa0A1 PRO 728 HB3 -0.09 0.02 -0.06 -0.04 2.02 1.85 2qa0A1 PRO 728 HG2 0.07 0.15 -0.27 -0.04 2.03 1.94 2qa0A1 PRO 728 HG3 0.07 0.06 -0.15 -0.04 2.03 1.97 2qa0A1 PRO 728 HD2 0.09 0.10 0.16 -0.04 3.68 3.99 2qa0A1 PRO 728 HD3 0.03 0.16 0.12 -0.04 3.65 3.92 2qa0A1 ILE 729 H 0.06 0.07 0.15 -0.55 8.25 7.98 2qa0A1 ILE 729 HA 0.26 0.22 1.03 -0.75 4.18 4.94 2qa0A1 ILE 729 HB -0.06 -0.10 0.16 -0.04 1.89 1.84 2qa0A1 ILE 729 HG12 0.05 0.07 -0.21 -0.04 1.49 1.36 2qa0A1 ILE 729 HG13 0.14 0.02 -0.31 -0.04 1.21 1.03 2qa0A1 ILE 729 HG23 0.02 0.08 -0.12 -0.04 0.93 0.88 2qa0A1 ILE 729 HD13 -0.63 -0.01 -0.08 -0.04 0.88 0.12 2qa0A1 GLY 730 H 0.34 0.13 0.01 -0.55 8.43 8.37 2qa0A1 GLY 730 HA2 -0.26 0.24 0.56 -0.51 4.01 4.04 2qa0A1 GLY 730 HA3 0.03 -0.06 0.37 -0.51 4.01 3.85 2qa0A1 THR 731 H -0.05 -0.03 0.22 -0.55 8.28 7.87 2qa0A1 THR 731 HA -0.03 0.21 0.91 -0.75 4.39 4.72 2qa0A1 THR 731 HB 0.01 0.04 -0.04 -0.04 4.32 4.28 2qa0A1 THR 731 HG23 0.17 -0.02 -0.13 -0.04 1.22 1.21 2qa0A1 ARG 732 H -0.12 -0.10 0.08 -0.55 8.46 7.77 2qa0A1 ARG 732 HA -0.04 0.29 0.56 -0.75 4.34 4.41 2qa0A1 ARG 732 HB2 -0.17 -0.12 0.14 -0.04 1.90 1.72 2qa0A1 ARG 732 HB3 -0.16 0.06 -0.33 -0.04 1.80 1.32 2qa0A1 ARG 732 HG2 -0.28 0.16 0.03 -0.04 1.67 1.54 2qa0A1 ARG 732 HG3 -0.11 -0.24 -0.05 -0.04 1.67 1.23 2qa0A1 ARG 732 HD2 -0.11 -0.17 0.09 -0.04 3.22 2.99 2qa0A1 ARG 732 HD3 -0.19 -0.02 0.04 -0.04 3.22 3.01 2qa0A1 TYR 733 H 0.19 0.40 0.07 -0.55 8.29 8.40 2qa0A1 TYR 733 HA 0.05 0.09 0.82 -0.75 4.56 4.76 2qa0A1 TYR 733 HB2 0.02 0.21 0.06 -0.04 3.06 3.30 2qa0A1 TYR 733 HB3 0.04 0.23 -0.14 -0.04 2.98 3.06 2qa0A1 TYR 733 HD2 0.03 0.08 -0.45 -0.04 7.15 6.77 2qa0A1 TYR 733 HE2 0.11 0.03 -0.34 -0.04 6.85 6.61 2qa0A1 LEU 734 H 0.21 0.22 0.21 -0.55 8.37 8.45 2qa0A1 LEU 734 HA 0.16 0.04 0.56 -0.75 4.35 4.35 2qa0A1 LEU 734 HB2 0.37 0.13 0.09 -0.04 1.64 2.18 2qa0A1 LEU 734 HB3 0.36 -0.05 0.08 -0.04 1.64 1.99 2qa0A1 LEU 734 HG 0.10 0.08 -0.00 -0.04 1.64 1.78 2qa0A1 LEU 734 HD13 -0.05 0.00 -0.32 -0.04 0.93 0.52 2qa0A1 LEU 734 HD23 0.03 0.03 0.05 -0.04 0.89 0.96 2qa0A1 THR 735 H 0.22 0.09 0.23 -0.55 8.28 8.27 2qa0A1 THR 735 HA 0.10 0.36 1.19 -0.75 4.39 5.29 2qa0A1 THR 735 HB 0.07 -0.06 0.02 -0.04 4.32 4.32 2qa0A1 THR 735 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 2qa0A1 ARG 736 H -0.03 0.51 0.32 -0.55 8.46 8.72 2qa0A1 ARG 736 HA -0.23 0.03 0.77 -0.75 4.34 4.16 2qa0A1 ARG 736 HB2 -1.17 0.02 -0.39 -0.04 1.90 0.32 2qa0A1 ARG 736 HB3 -0.78 0.03 -0.11 -0.04 1.80 0.91 2qa0A1 ARG 736 HG2 -0.75 -0.01 0.05 -0.04 1.67 0.92 2qa0A1 ARG 736 HG3 -2.13 -0.05 0.01 -0.04 1.67 -0.54 2qa0A1 ARG 736 HD2 -1.65 -0.00 -0.13 -0.04 3.22 1.40 2qa0A1 ARG 736 HD3 -0.84 0.02 -0.06 -0.04 3.22 2.31 2qa0A1 ASN 737 H -0.13 0.10 0.12 -0.55 8.53 8.08 2qa0A1 ASN 737 HA -0.00 0.04 0.46 -0.75 4.76 4.50 2qa0A1 ASN 737 HB2 -0.06 0.02 0.05 -0.04 2.88 2.86 2qa0A1 ASN 737 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.73 2qa0A1 ASN 737 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 2qa0A1 ASN 737 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 2qa0A1 LEU 738 H -0.05 0.13 0.00 -0.55 8.37 7.90 2qa0A1 LEU 738 HA -0.18 0.22 0.42 -0.75 4.35 4.06 2qa0A1 LEU 738 HB2 -0.12 -0.02 -0.02 -0.04 1.64 1.44 2qa0A1 LEU 738 HB3 -0.18 0.04 -0.02 -0.04 1.64 1.44 2qa0A1 LEU 738 HG -0.46 -0.01 -0.15 -0.04 1.64 0.98 2qa0A1 LEU 738 HD13 -0.19 0.01 -0.32 -0.04 0.93 0.39 2qa0A1 LEU 738 HD23 -0.66 0.02 -0.07 -0.04 0.89 0.13