============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 13 1.000 -21.878 5.487 -14.390 -99.200 -91.000 PHE 26 1.000 -12.315 9.911 -9.316 -99.200 -91.000 PHE 36 1.000 1.964 5.671 -0.549 -99.200 -91.000 PHE 42 1.000 4.969 18.254 0.390 -99.200 -91.000 PHE 54 1.000 -9.430 -1.003 -10.965 -99.200 -91.000 TYR 69 0.840 -4.392 -8.493 -18.799 -99.200 -91.000 HIS 75 0.900 -1.596 9.897 -14.588 -99.200 -91.000 HIS 77 0.900 4.961 3.488 -17.522 -99.200 -91.000 PHE 83 1.000 6.435 19.424 -4.964 -99.200 -91.000 PHE 102 1.000 -11.217 -7.348 -7.718 -99.200 -91.000 HIS 115 0.900 7.880 -6.966 -17.954 -99.200 -91.000 PHE 122 1.000 12.843 -0.454 -6.140 -99.200 -91.000 HIS 126 0.900 1.840 -2.785 0.042 -99.200 -91.000 PHE 130 1.000 -5.657 3.227 -2.823 -99.200 -91.000 PHE 137 1.000 -14.104 -10.631 -9.433 -99.200 -91.000 HIS 147 0.900 3.820 -19.802 -8.622 -99.200 -91.000 PHE 158 1.000 -7.463 -6.291 -2.434 -99.200 -91.000 PHE 159 1.000 -5.594 0.932 1.371 -99.200 -91.000 PHE 162 1.000 -17.586 -2.585 0.909 -99.200 -91.000 PHE 168 1.000 -18.935 8.693 5.400 -99.200 -91.000 HIS 173 0.900 -11.842 7.692 15.671 -99.200 -91.000 PHE 177 1.000 -20.409 3.469 4.318 -99.200 -91.000 TYR 210 0.840 -6.127 -1.187 6.403 -99.200 -91.000 PHE 212 1.000 -11.962 4.004 -0.883 -99.200 -91.000 PHE 222 1.000 2.001 6.967 4.660 -99.200 -91.000 HIS 228 0.900 11.453 -2.872 8.198 -99.200 -91.000 HIS 231 0.900 21.748 -3.800 15.903 -99.200 -91.000 TRP 232 1.040 22.655 1.223 22.234 -99.200 -91.000 TRP6 232 1.020 22.369 0.349 24.424 -99.200 -91.000 TYR 249 0.840 15.693 -3.954 17.877 -99.200 -91.000 TRP 261 1.040 8.922 26.369 7.843 -99.200 -91.000 TRP6 261 1.020 8.010 26.400 5.658 -99.200 -91.000 TYR 280 0.840 29.288 38.236 21.862 -99.200 -91.000 PHE 299 1.000 29.684 26.897 33.100 -99.200 -91.000 TYR 301 0.840 27.993 27.136 44.009 -99.200 -91.000 PHE 308 1.000 35.081 24.724 34.979 -99.200 -91.000 TYR 318 0.840 30.107 11.135 35.317 -99.200 -91.000 PHE 325 1.000 19.497 -1.926 29.758 -99.200 -91.000 PHE 330 1.000 17.359 -7.970 39.337 -99.200 -91.000 PHE 340 1.000 7.637 9.919 41.378 -99.200 -91.000 PHE 341 1.000 7.211 4.670 33.570 -99.200 -91.000 PHE 350 1.000 12.577 -7.269 21.188 -99.200 -91.000 HIS 367 0.900 8.435 -16.125 31.118 -99.200 -91.000 TYR 380 0.840 20.233 3.737 27.655 -99.200 -91.000 TYR 382 0.840 23.103 6.080 21.646 -99.200 -91.000 PHE 394 1.000 7.777 -1.621 32.045 -99.200 -91.000 HIS 396 0.900 5.359 -5.610 26.436 -99.200 -91.000 HIS 399 0.900 0.200 -13.000 20.685 -99.200 -91.000 TYR 401 0.840 7.197 -8.509 20.946 -99.200 -91.000 TYR 406 0.840 16.131 2.556 30.244 -99.200 -91.000 PHE 411 1.000 20.187 11.013 37.264 -99.200 -91.000 TYR 418 0.840 6.385 22.776 42.993 -99.200 -91.000 PHE 420 1.000 0.050 20.498 44.116 -99.200 -91.000 TYR 429 0.840 -12.584 24.625 47.302 -99.200 -91.000 PHE 462 1.000 -11.255 9.893 20.051 -99.200 -91.000 PHE 472 1.000 4.517 14.911 11.690 -99.200 -91.000 PHE 476 1.000 3.652 15.818 5.097 -99.200 -91.000 HIS 481 0.900 -4.063 26.042 -1.480 -99.200 -91.000 HIS 485 0.900 -3.870 25.581 -6.350 -99.200 -91.000 HIS 496 0.900 -9.152 14.245 5.589 -99.200 -91.000 TRP 498 1.040 -10.971 20.889 12.299 -99.200 -91.000 TRP6 498 1.020 -10.058 21.296 14.448 -99.200 -91.000 PHE 522 1.000 -20.852 19.765 39.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeyB1 ASN 6 HA 0.01 -0.03 0.22 -0.75 4.76 4.20 1jeyB1 ASN 6 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.87 1jeyB1 ASN 6 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.76 1jeyB1 ASN 6 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.97 1jeyB1 ASN 6 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1jeyB1 LYS 7 H 0.03 0.23 0.23 -0.55 8.42 8.36 1jeyB1 LYS 7 HA 0.06 0.05 0.66 -0.75 4.32 4.34 1jeyB1 LYS 7 HB2 -0.06 0.01 -0.20 -0.04 1.87 1.58 1jeyB1 LYS 7 HB3 -0.10 0.05 0.08 -0.04 1.79 1.78 1jeyB1 LYS 7 HG2 0.16 -0.11 -0.04 -0.04 1.46 1.42 1jeyB1 LYS 7 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.31 1jeyB1 LYS 7 HD2 -0.91 -0.04 -0.12 -0.04 1.69 0.59 1jeyB1 LYS 7 HD3 -0.16 0.07 -0.01 -0.04 1.68 1.54 1jeyB1 LYS 7 HE2 -0.17 -0.04 0.01 -0.04 2.99 2.75 1jeyB1 LYS 7 HE3 -0.27 0.06 0.03 -0.04 2.99 2.76 1jeyB1 ALA 8 H 0.21 0.15 0.20 -0.55 8.40 8.41 1jeyB1 ALA 8 HA 0.29 0.18 1.02 -0.75 4.34 5.07 1jeyB1 ALA 8 HB3 0.13 0.02 -0.07 -0.04 1.41 1.45 1jeyB1 ALA 9 H -0.06 0.85 0.46 -0.55 8.40 9.10 1jeyB1 ALA 9 HA -0.26 0.13 0.97 -0.75 4.34 4.42 1jeyB1 ALA 9 HB3 -0.94 -0.01 0.12 -0.04 1.41 0.54 1jeyB1 VAL 10 H -0.01 0.80 0.38 -0.55 8.24 8.86 1jeyB1 VAL 10 HA 0.01 0.36 1.24 -0.75 4.13 4.99 1jeyB1 VAL 10 HB 0.18 0.02 0.03 -0.04 2.12 2.31 1jeyB1 VAL 10 HG13 -0.04 -0.03 -0.30 -0.04 0.97 0.55 1jeyB1 VAL 10 HG23 0.23 -0.01 -0.33 -0.04 0.95 0.81 1jeyB1 VAL 11 H -0.07 0.67 0.40 -0.55 8.24 8.69 1jeyB1 VAL 11 HA -0.03 0.19 1.13 -0.75 4.13 4.67 1jeyB1 VAL 11 HB -0.07 -0.05 0.13 -0.04 2.12 2.09 1jeyB1 VAL 11 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 1jeyB1 VAL 11 HG23 -0.06 0.05 -0.16 -0.04 0.95 0.74 1jeyB1 LEU 12 H -0.03 0.71 0.33 -0.55 8.37 8.84 1jeyB1 LEU 12 HA 0.05 0.15 0.87 -0.75 4.35 4.66 1jeyB1 LEU 12 HB2 -0.06 -0.03 0.24 -0.04 1.64 1.74 1jeyB1 LEU 12 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.52 1jeyB1 LEU 12 HG -0.10 0.04 -0.07 -0.04 1.64 1.46 1jeyB1 LEU 12 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1jeyB1 LEU 12 HD23 -0.45 0.01 -0.10 -0.04 0.89 0.31 1jeyB1 CYS 13 H 0.13 0.97 0.36 -0.55 8.50 9.41 1jeyB1 CYS 13 HA 0.13 0.17 0.94 -0.75 4.58 5.06 1jeyB1 CYS 13 HB2 0.01 0.03 -0.10 -0.04 2.97 2.86 1jeyB1 CYS 13 HB3 0.07 -0.07 0.16 -0.04 2.97 3.09 1jeyB1 MET 14 H 0.12 0.76 0.30 -0.55 8.47 9.11 1jeyB1 MET 14 HA 0.19 0.15 1.07 -0.75 4.52 5.17 1jeyB1 MET 14 HB2 -0.19 0.01 -0.05 -0.04 2.15 1.89 1jeyB1 MET 14 HB3 -0.08 0.02 0.06 -0.04 2.03 1.99 1jeyB1 MET 14 HG2 -0.14 -0.05 -0.52 -0.04 2.63 1.88 1jeyB1 MET 14 HG3 -0.22 -0.01 -0.01 -0.04 2.56 2.28 1jeyB1 MET 14 HE3 -0.68 0.00 -0.12 -0.04 2.10 1.26 1jeyB1 ASP 15 H -0.08 0.55 0.39 -0.55 8.40 8.71 1jeyB1 ASP 15 HA -1.40 0.09 0.88 -0.75 4.63 3.44 1jeyB1 ASP 15 HB2 -0.35 0.10 0.34 -0.04 2.71 2.77 1jeyB1 ASP 15 HB3 -0.14 0.01 0.38 -0.04 2.70 2.91 1jeyB1 VAL 16 H -0.26 0.61 0.26 -0.55 8.24 8.29 1jeyB1 VAL 16 HA 0.19 0.23 0.87 -0.75 4.13 4.67 1jeyB1 VAL 16 HB 0.11 0.02 0.13 -0.04 2.12 2.34 1jeyB1 VAL 16 HG13 0.14 0.03 -0.29 -0.04 0.97 0.80 1jeyB1 VAL 16 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.62 1jeyB1 GLY 17 H -0.11 -0.02 -0.03 -0.55 8.43 7.71 1jeyB1 GLY 17 HA2 0.03 0.29 0.59 -0.51 4.01 4.41 1jeyB1 GLY 17 HA3 0.03 -0.13 0.45 -0.51 4.01 3.85 1jeyB1 PHE 18 H 0.19 0.66 0.10 -0.55 8.34 8.73 1jeyB1 PHE 18 HA -0.05 0.28 0.34 -0.75 4.62 4.44 1jeyB1 PHE 18 HB2 -0.01 0.15 -0.06 -0.04 3.15 3.19 1jeyB1 PHE 18 HB3 0.01 -0.17 0.04 -0.04 3.06 2.91 1jeyB1 PHE 18 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.22 1jeyB1 PHE 18 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1jeyB1 PHE 18 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1jeyB1 THR 19 H 0.14 0.06 -0.13 -0.55 8.28 7.80 1jeyB1 THR 19 HA -0.17 0.11 0.41 -0.75 4.39 3.99 1jeyB1 THR 19 HB 0.04 0.05 0.05 -0.04 4.32 4.42 1jeyB1 THR 19 HG23 0.15 0.02 0.02 -0.04 1.22 1.37 1jeyB1 MET 20 H -0.04 0.42 -0.38 -0.55 8.47 7.92 1jeyB1 MET 20 HA 0.02 -0.02 0.41 -0.75 4.52 4.18 1jeyB1 MET 20 HB2 -0.01 0.30 -0.02 -0.04 2.15 2.38 1jeyB1 MET 20 HB3 0.13 -0.07 0.07 -0.04 2.03 2.12 1jeyB1 MET 20 HG2 -0.01 -0.19 -0.01 -0.04 2.63 2.38 1jeyB1 MET 20 HG3 -0.00 0.39 -0.15 -0.04 2.56 2.76 1jeyB1 MET 20 HE3 0.07 0.08 -0.15 -0.04 2.10 2.05 1jeyB1 SER 21 H -0.23 0.51 -0.44 -0.55 8.46 7.75 1jeyB1 SER 21 HA -0.09 0.06 0.84 -0.75 4.49 4.54 1jeyB1 SER 21 HB2 -0.36 0.17 0.08 -0.04 3.95 3.80 1jeyB1 SER 21 HB3 -0.22 -0.04 0.13 -0.04 3.93 3.76 1jeyB1 ASN 22 H -0.16 0.38 -0.10 -0.55 8.53 8.11 1jeyB1 ASN 22 HA -0.13 -0.00 0.44 -0.75 4.76 4.30 1jeyB1 ASN 22 HB2 -0.04 0.04 0.22 -0.04 2.88 3.05 1jeyB1 ASN 22 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 1jeyB1 ASN 22 HD21 0.01 -0.10 0.07 -0.04 7.03 6.97 1jeyB1 ASN 22 HD22 -0.00 0.01 0.11 -0.04 7.74 7.82 1jeyB1 SER 23 H -0.05 0.12 0.31 -0.55 8.46 8.30 1jeyB1 SER 23 HA 0.00 0.08 0.64 -0.75 4.49 4.46 1jeyB1 SER 23 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.88 1jeyB1 SER 23 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1jeyB1 ILE 24 H 0.02 0.41 0.19 -0.55 8.25 8.33 1jeyB1 ILE 24 HA 0.01 0.14 0.68 -0.75 4.18 4.26 1jeyB1 ILE 24 HB 0.02 0.00 0.15 -0.04 1.89 2.02 1jeyB1 ILE 24 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 1jeyB1 ILE 24 HG13 0.02 0.09 0.01 -0.04 1.21 1.30 1jeyB1 ILE 24 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 1jeyB1 ILE 24 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 1jeyB1 PRO 25 HA 0.02 0.00 0.33 -0.51 4.44 4.28 1jeyB1 PRO 25 HB2 0.02 0.04 0.15 -0.04 2.28 2.45 1jeyB1 PRO 25 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1jeyB1 PRO 25 HG2 0.01 0.03 0.07 -0.04 2.03 2.11 1jeyB1 PRO 25 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1jeyB1 PRO 25 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1jeyB1 PRO 25 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 1jeyB1 GLY 26 H 0.04 0.13 0.20 -0.55 8.43 8.25 1jeyB1 GLY 26 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 1jeyB1 GLY 26 HA3 0.06 0.15 0.75 -0.51 4.01 4.45 1jeyB1 ILE 27 H 0.06 0.58 -0.30 -0.55 8.25 8.04 1jeyB1 ILE 27 HA 0.21 0.09 0.85 -0.75 4.18 4.59 1jeyB1 ILE 27 HB 0.01 -0.07 0.09 -0.04 1.89 1.88 1jeyB1 ILE 27 HG12 0.15 0.01 -0.08 -0.04 1.49 1.53 1jeyB1 ILE 27 HG13 0.06 0.05 -0.26 -0.04 1.21 1.02 1jeyB1 ILE 27 HG23 -0.22 0.03 -0.08 -0.04 0.93 0.62 1jeyB1 ILE 27 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 1jeyB1 GLU 28 H 0.21 0.13 0.14 -0.55 8.60 8.52 1jeyB1 GLU 28 HA 0.08 -0.00 0.35 -0.75 4.29 3.96 1jeyB1 GLU 28 HB2 0.21 -0.05 0.11 -0.04 2.09 2.32 1jeyB1 GLU 28 HB3 0.09 0.04 -0.10 -0.04 1.99 1.99 1jeyB1 GLU 28 HG2 0.07 0.00 0.03 -0.04 2.34 2.40 1jeyB1 GLU 28 HG3 0.11 0.04 0.06 -0.04 2.34 2.51 1jeyB1 SER 29 H 0.05 0.05 0.18 -0.55 8.46 8.19 1jeyB1 SER 29 HA 0.03 0.28 0.49 -0.75 4.49 4.54 1jeyB1 SER 29 HB2 0.01 0.14 -0.07 -0.04 3.95 3.99 1jeyB1 SER 29 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1jeyB1 PRO 30 HA 0.09 0.01 0.43 -0.51 4.44 4.46 1jeyB1 PRO 30 HB2 0.09 0.00 0.18 -0.04 2.28 2.52 1jeyB1 PRO 30 HB3 0.29 -0.03 0.07 -0.04 2.02 2.31 1jeyB1 PRO 30 HG2 0.08 0.02 0.13 -0.04 2.03 2.21 1jeyB1 PRO 30 HG3 0.10 0.03 0.14 -0.04 2.03 2.26 1jeyB1 PRO 30 HD2 0.03 0.27 0.18 -0.04 3.68 4.11 1jeyB1 PRO 30 HD3 0.04 0.24 0.25 -0.04 3.65 4.14 1jeyB1 PHE 31 H 0.11 0.75 0.01 -0.55 8.34 8.66 1jeyB1 PHE 31 HA -0.18 0.06 0.36 -0.75 4.62 4.10 1jeyB1 PHE 31 HB2 -0.11 -0.04 -0.10 -0.04 3.15 2.86 1jeyB1 PHE 31 HB3 -0.10 -0.02 -0.00 -0.04 3.06 2.90 1jeyB1 PHE 31 HD2 -0.11 -0.02 -0.08 -0.04 7.28 7.04 1jeyB1 PHE 31 HE2 -0.09 0.03 -0.14 -0.04 7.38 7.14 1jeyB1 PHE 31 HZ -0.09 0.19 -0.35 -0.04 7.32 7.03 1jeyB1 GLU 32 H 0.07 0.14 -0.24 -0.55 8.60 8.02 1jeyB1 GLU 32 HA -0.17 0.14 0.43 -0.75 4.29 3.94 1jeyB1 GLU 32 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1jeyB1 GLU 32 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 1jeyB1 GLU 32 HG2 0.18 -0.05 0.03 -0.04 2.34 2.46 1jeyB1 GLU 32 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 1jeyB1 GLN 33 H -0.14 0.52 -0.19 -0.55 8.47 8.11 1jeyB1 GLN 33 HA -0.12 0.04 0.44 -0.75 4.36 3.96 1jeyB1 GLN 33 HB2 -0.21 0.09 0.13 -0.04 2.15 2.12 1jeyB1 GLN 33 HB3 -0.03 -0.11 -0.08 -0.04 2.02 1.77 1jeyB1 GLN 33 HG2 0.12 -0.06 -0.06 -0.04 2.40 2.36 1jeyB1 GLN 33 HG3 0.07 0.14 -0.20 -0.04 2.39 2.35 1jeyB1 GLN 33 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 1jeyB1 GLN 33 HE22 0.11 0.41 -0.22 -0.04 7.69 7.95 1jeyB1 ALA 34 H -0.73 0.89 0.00 -0.55 8.40 8.02 1jeyB1 ALA 34 HA -0.74 -0.03 0.37 -0.75 4.34 3.19 1jeyB1 ALA 34 HB3 -0.72 0.01 0.04 -0.04 1.41 0.70 1jeyB1 LYS 35 H -0.49 0.40 -0.42 -0.55 8.42 7.35 1jeyB1 LYS 35 HA -0.44 -0.01 0.36 -0.75 4.32 3.48 1jeyB1 LYS 35 HB2 -0.63 0.24 0.17 -0.04 1.87 1.61 1jeyB1 LYS 35 HB3 -0.29 0.08 0.06 -0.04 1.79 1.60 1jeyB1 LYS 35 HG2 -0.21 0.03 -0.05 -0.04 1.46 1.19 1jeyB1 LYS 35 HG3 -0.34 -0.11 0.05 -0.04 1.46 1.02 1jeyB1 LYS 35 HD2 -0.21 0.29 0.01 -0.04 1.69 1.73 1jeyB1 LYS 35 HD3 -0.94 -0.11 -0.06 -0.04 1.68 0.53 1jeyB1 LYS 35 HE2 0.09 -0.07 -0.11 -0.04 2.99 2.87 1jeyB1 LYS 35 HE3 -0.35 -0.08 -0.07 -0.04 2.99 2.44 1jeyB1 LYS 36 H -0.25 0.39 -0.34 -0.55 8.42 7.67 1jeyB1 LYS 36 HA -0.10 0.07 0.50 -0.75 4.32 4.04 1jeyB1 LYS 36 HB2 -0.18 0.15 0.18 -0.04 1.87 1.98 1jeyB1 LYS 36 HB3 -0.19 -0.05 -0.02 -0.04 1.79 1.49 1jeyB1 LYS 36 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1jeyB1 LYS 36 HG3 -0.09 0.11 0.04 -0.04 1.46 1.47 1jeyB1 LYS 36 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 1jeyB1 LYS 36 HD3 -0.13 -0.07 -0.00 -0.04 1.68 1.43 1jeyB1 LYS 36 HE2 0.06 -0.00 0.00 -0.04 2.99 3.00 1jeyB1 LYS 36 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 1jeyB1 VAL 37 H -0.24 0.39 -0.15 -0.55 8.24 7.69 1jeyB1 VAL 37 HA -0.09 0.08 0.36 -0.75 4.13 3.73 1jeyB1 VAL 37 HB -0.21 0.08 0.07 -0.04 2.12 2.01 1jeyB1 VAL 37 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 1jeyB1 VAL 37 HG23 0.02 0.07 -0.01 -0.04 0.95 0.99 1jeyB1 ILE 38 H -0.40 0.57 -0.19 -0.55 8.25 7.67 1jeyB1 ILE 38 HA -0.30 0.02 0.36 -0.75 4.18 3.51 1jeyB1 ILE 38 HB -0.42 0.14 0.07 -0.04 1.89 1.64 1jeyB1 ILE 38 HG12 -1.09 -0.05 -0.06 -0.04 1.49 0.26 1jeyB1 ILE 38 HG13 -1.32 0.10 -0.00 -0.04 1.21 -0.05 1jeyB1 ILE 38 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.47 1jeyB1 ILE 38 HD13 -0.76 -0.02 -0.11 -0.04 0.88 -0.05 1jeyB1 THR 39 H -0.14 0.44 -0.32 -0.55 8.28 7.71 1jeyB1 THR 39 HA -0.02 -0.02 0.35 -0.75 4.39 3.95 1jeyB1 THR 39 HB -0.00 0.09 0.10 -0.04 4.32 4.46 1jeyB1 THR 39 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 1jeyB1 MET 40 H 0.01 0.54 -0.29 -0.55 8.47 8.19 1jeyB1 MET 40 HA 0.18 -0.03 0.34 -0.75 4.52 4.26 1jeyB1 MET 40 HB2 0.08 0.07 0.13 -0.04 2.15 2.40 1jeyB1 MET 40 HB3 0.05 0.18 0.17 -0.04 2.03 2.39 1jeyB1 MET 40 HG2 0.28 -0.05 -0.21 -0.04 2.63 2.61 1jeyB1 MET 40 HG3 0.22 -0.06 0.03 -0.04 2.56 2.70 1jeyB1 MET 40 HE3 -0.04 -0.03 -0.06 -0.04 2.10 1.93 1jeyB1 PHE 41 H 0.13 0.52 -0.21 -0.55 8.34 8.22 1jeyB1 PHE 41 HA 0.22 0.00 0.33 -0.75 4.62 4.42 1jeyB1 PHE 41 HB2 -0.26 -0.01 0.00 -0.04 3.15 2.84 1jeyB1 PHE 41 HB3 -0.12 0.09 0.10 -0.04 3.06 3.08 1jeyB1 PHE 41 HD2 -0.33 -0.03 -0.26 -0.04 7.28 6.62 1jeyB1 PHE 41 HE2 0.05 0.04 -0.16 -0.04 7.38 7.28 1jeyB1 PHE 41 HZ 0.08 0.01 -0.16 -0.04 7.32 7.21 1jeyB1 VAL 42 H 0.15 0.69 -0.09 -0.55 8.24 8.44 1jeyB1 VAL 42 HA -0.12 0.02 0.36 -0.75 4.13 3.64 1jeyB1 VAL 42 HB -0.01 0.06 0.08 -0.04 2.12 2.20 1jeyB1 VAL 42 HG13 -0.10 -0.03 -0.10 -0.04 0.97 0.70 1jeyB1 VAL 42 HG23 0.13 0.04 -0.04 -0.04 0.95 1.04 1jeyB1 GLN 43 H 0.00 0.80 -0.16 -0.55 8.47 8.57 1jeyB1 GLN 43 HA -0.23 -0.04 0.34 -0.75 4.36 3.68 1jeyB1 GLN 43 HB2 0.16 0.15 0.13 -0.04 2.15 2.55 1jeyB1 GLN 43 HB3 0.23 -0.10 -0.07 -0.04 2.02 2.05 1jeyB1 GLN 43 HG2 0.17 -0.09 -0.02 -0.04 2.40 2.41 1jeyB1 GLN 43 HG3 0.11 0.35 -0.00 -0.04 2.39 2.80 1jeyB1 GLN 43 HE21 0.23 -0.03 -0.18 -0.04 6.97 6.95 1jeyB1 GLN 43 HE22 0.25 -0.02 -0.10 -0.04 7.69 7.77 1jeyB1 ARG 44 H -0.02 0.54 -0.12 -0.55 8.46 8.31 1jeyB1 ARG 44 HA -0.69 -0.03 0.35 -0.75 4.34 3.21 1jeyB1 ARG 44 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 1jeyB1 ARG 44 HB3 -0.10 0.15 0.10 -0.04 1.80 1.91 1jeyB1 ARG 44 HG2 -0.59 0.03 -0.28 -0.04 1.67 0.79 1jeyB1 ARG 44 HG3 -0.31 -0.06 -0.04 -0.04 1.67 1.22 1jeyB1 ARG 44 HD2 -1.74 0.01 -0.06 -0.04 3.22 1.40 1jeyB1 ARG 44 HD3 -0.92 0.00 -0.07 -0.04 3.22 2.19 1jeyB1 GLN 45 H -0.32 0.48 -0.28 -0.55 8.47 7.81 1jeyB1 GLN 45 HA -0.28 -0.01 0.35 -0.75 4.36 3.66 1jeyB1 GLN 45 HB2 -0.30 0.08 0.07 -0.04 2.15 1.96 1jeyB1 GLN 45 HB3 -0.23 -0.02 -0.01 -0.04 2.02 1.72 1jeyB1 GLN 45 HG2 -0.79 0.29 0.01 -0.04 2.40 1.87 1jeyB1 GLN 45 HG3 -0.63 -0.06 -0.11 -0.04 2.39 1.55 1jeyB1 GLN 45 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.81 1jeyB1 GLN 45 HE22 -0.13 0.02 -0.03 -0.04 7.69 7.52 1jeyB1 VAL 46 H -0.43 0.52 -0.22 -0.55 8.24 7.55 1jeyB1 VAL 46 HA -0.39 0.13 0.57 -0.75 4.13 3.69 1jeyB1 VAL 46 HB -0.91 0.06 0.14 -0.04 2.12 1.37 1jeyB1 VAL 46 HG13 -1.14 -0.02 -0.21 -0.04 0.97 -0.44 1jeyB1 VAL 46 HG23 -0.46 0.04 -0.18 -0.04 0.95 0.32 1jeyB1 PHE 47 H -0.69 0.66 0.11 -0.55 8.34 7.86 1jeyB1 PHE 47 HA -0.17 0.08 0.49 -0.75 4.62 4.27 1jeyB1 PHE 47 HB2 -1.06 0.05 0.04 -0.04 3.15 2.15 1jeyB1 PHE 47 HB3 -0.18 -0.05 0.08 -0.04 3.06 2.87 1jeyB1 PHE 47 HD2 -0.34 0.02 -0.03 -0.04 7.28 6.89 1jeyB1 PHE 47 HE2 0.23 0.01 -0.05 -0.04 7.38 7.53 1jeyB1 PHE 47 HZ 0.33 -0.01 -0.16 -0.04 7.32 7.44 1jeyB1 ALA 48 H -0.26 0.38 -0.39 -0.55 8.40 7.59 1jeyB1 ALA 48 HA -0.07 0.03 0.68 -0.75 4.34 4.24 1jeyB1 ALA 48 HB3 -0.17 -0.01 0.06 -0.04 1.41 1.25 1jeyB1 GLU 49 H -0.17 0.23 -0.45 -0.55 8.60 7.66 1jeyB1 GLU 49 HA -0.13 0.13 0.41 -0.75 4.29 3.95 1jeyB1 GLU 49 HB2 -0.05 0.04 -0.01 -0.04 2.09 2.03 1jeyB1 GLU 49 HB3 -0.06 -0.05 0.16 -0.04 1.99 2.00 1jeyB1 GLU 49 HG2 -0.07 0.10 0.04 -0.04 2.34 2.38 1jeyB1 GLU 49 HG3 -0.05 0.01 -0.43 -0.04 2.34 1.83 1jeyB1 ASN 50 H -0.13 0.21 0.01 -0.55 8.53 8.08 1jeyB1 ASN 50 HA -0.06 0.14 0.55 -0.75 4.76 4.64 1jeyB1 ASN 50 HB2 -0.08 0.02 0.10 -0.04 2.88 2.88 1jeyB1 ASN 50 HB3 -0.04 -0.15 0.24 -0.04 2.79 2.79 1jeyB1 ASN 50 HD21 -0.12 -0.02 -0.05 -0.04 7.03 6.80 1jeyB1 ASN 50 HD22 -0.07 0.04 -0.02 -0.04 7.74 7.65 1jeyB1 LYS 51 H -0.01 0.12 0.24 -0.55 8.42 8.21 1jeyB1 LYS 51 HA -0.02 0.23 0.90 -0.75 4.32 4.68 1jeyB1 LYS 51 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1jeyB1 LYS 51 HB3 -0.02 -0.04 0.18 -0.04 1.79 1.87 1jeyB1 LYS 51 HG2 -0.03 0.05 -0.03 -0.04 1.46 1.41 1jeyB1 LYS 51 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.35 1jeyB1 LYS 51 HD2 -0.03 0.04 0.03 -0.04 1.69 1.70 1jeyB1 LYS 51 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.60 1jeyB1 LYS 51 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 1jeyB1 LYS 51 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 1jeyB1 ASP 52 H 0.01 -0.03 0.04 -0.55 8.40 7.88 1jeyB1 ASP 52 HA 0.16 -0.04 0.61 -0.75 4.63 4.60 1jeyB1 ASP 52 HB2 0.03 -0.03 0.01 -0.04 2.71 2.68 1jeyB1 ASP 52 HB3 0.11 0.13 0.06 -0.04 2.70 2.96 1jeyB1 GLU 53 H 0.19 0.58 0.43 -0.55 8.60 9.26 1jeyB1 GLU 53 HA 0.08 0.13 0.55 -0.75 4.29 4.29 1jeyB1 GLU 53 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 1jeyB1 GLU 53 HB3 0.09 -0.09 -0.14 -0.04 1.99 1.82 1jeyB1 GLU 53 HG2 0.27 0.18 -0.17 -0.04 2.34 2.58 1jeyB1 GLU 53 HG3 0.80 0.00 -0.06 -0.04 2.34 3.04 1jeyB1 ILE 54 H 0.04 0.57 0.15 -0.55 8.25 8.46 1jeyB1 ILE 54 HA 0.04 0.35 1.18 -0.75 4.18 5.01 1jeyB1 ILE 54 HB 0.05 -0.00 0.04 -0.04 1.89 1.93 1jeyB1 ILE 54 HG12 0.23 0.04 -0.24 -0.04 1.49 1.48 1jeyB1 ILE 54 HG13 0.08 -0.03 -0.68 -0.04 1.21 0.54 1jeyB1 ILE 54 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.80 1jeyB1 ILE 54 HD13 0.13 -0.02 -0.13 -0.04 0.88 0.82 1jeyB1 ALA 55 H 0.00 0.67 0.43 -0.55 8.40 8.96 1jeyB1 ALA 55 HA -0.01 0.25 0.61 -0.75 4.34 4.44 1jeyB1 ALA 55 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 1jeyB1 LEU 56 H -0.03 0.49 0.23 -0.55 8.37 8.51 1jeyB1 LEU 56 HA -0.01 0.30 1.15 -0.75 4.35 5.04 1jeyB1 LEU 56 HB2 0.02 0.06 -0.12 -0.04 1.64 1.55 1jeyB1 LEU 56 HB3 0.09 -0.09 0.12 -0.04 1.64 1.73 1jeyB1 LEU 56 HG 0.01 -0.09 -0.30 -0.04 1.64 1.22 1jeyB1 LEU 56 HD13 -0.07 0.07 0.00 -0.04 0.93 0.89 1jeyB1 LEU 56 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 1jeyB1 VAL 57 H 0.02 0.72 0.36 -0.55 8.24 8.79 1jeyB1 VAL 57 HA 0.03 0.15 1.10 -0.75 4.13 4.65 1jeyB1 VAL 57 HB 0.04 0.00 0.09 -0.04 2.12 2.21 1jeyB1 VAL 57 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.74 1jeyB1 VAL 57 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1jeyB1 LEU 58 H 0.09 0.91 0.47 -0.55 8.37 9.30 1jeyB1 LEU 58 HA 0.11 0.38 1.10 -0.75 4.35 5.18 1jeyB1 LEU 58 HB2 0.07 -0.11 0.07 -0.04 1.64 1.63 1jeyB1 LEU 58 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1jeyB1 LEU 58 HG 0.05 -0.04 -0.14 -0.04 1.64 1.47 1jeyB1 LEU 58 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 1jeyB1 LEU 58 HD23 -0.06 0.04 -0.21 -0.04 0.89 0.62 1jeyB1 PHE 59 H -0.03 0.64 0.42 -0.55 8.34 8.81 1jeyB1 PHE 59 HA 0.06 0.28 1.11 -0.75 4.62 5.33 1jeyB1 PHE 59 HB2 0.09 -0.02 0.02 -0.04 3.15 3.20 1jeyB1 PHE 59 HB3 0.08 0.04 -0.17 -0.04 3.06 2.97 1jeyB1 PHE 59 HD2 0.10 0.02 -0.27 -0.04 7.28 7.08 1jeyB1 PHE 59 HE2 0.13 0.06 -0.24 -0.04 7.38 7.29 1jeyB1 PHE 59 HZ 0.11 -0.02 -0.09 -0.04 7.32 7.28 1jeyB1 GLY 60 H 0.19 0.83 0.31 -0.55 8.43 9.21 1jeyB1 GLY 60 HA2 0.12 -0.09 0.03 -0.51 4.01 3.57 1jeyB1 GLY 60 HA3 0.03 0.04 0.68 -0.51 4.01 4.25 1jeyB1 THR 61 H 0.09 0.16 -0.05 -0.55 8.28 7.94 1jeyB1 THR 61 HA 0.03 0.14 0.50 -0.75 4.39 4.30 1jeyB1 THR 61 HB 0.04 -0.06 -0.01 -0.04 4.32 4.25 1jeyB1 THR 61 HG23 0.05 0.02 -0.23 -0.04 1.22 1.02 1jeyB1 ASP 62 H 0.03 0.17 0.15 -0.55 8.40 8.21 1jeyB1 ASP 62 HA 0.03 0.05 0.47 -0.75 4.63 4.43 1jeyB1 ASP 62 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1jeyB1 ASP 62 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1jeyB1 GLY 63 H 0.04 0.00 -0.10 -0.55 8.43 7.82 1jeyB1 GLY 63 HA2 0.03 0.18 0.56 -0.51 4.01 4.27 1jeyB1 GLY 63 HA3 0.04 0.04 0.25 -0.51 4.01 3.83 1jeyB1 THR 64 H 0.04 0.28 0.08 -0.55 8.28 8.12 1jeyB1 THR 64 HA 0.06 0.08 0.70 -0.75 4.39 4.47 1jeyB1 THR 64 HB 0.04 0.04 0.14 -0.04 4.32 4.49 1jeyB1 THR 64 HG23 0.05 0.04 -0.03 -0.04 1.22 1.24 1jeyB1 ASP 65 H 0.05 0.42 0.04 -0.55 8.40 8.36 1jeyB1 ASP 65 HA 0.03 0.12 0.71 -0.75 4.63 4.74 1jeyB1 ASP 65 HB2 0.04 0.07 -0.10 -0.04 2.71 2.68 1jeyB1 ASP 65 HB3 0.04 -0.07 0.06 -0.04 2.70 2.69 1jeyB1 ASN 66 H 0.02 0.26 0.18 -0.55 8.53 8.45 1jeyB1 ASN 66 HA 0.01 0.21 0.65 -0.75 4.76 4.87 1jeyB1 ASN 66 HB2 -0.04 0.06 0.01 -0.04 2.88 2.87 1jeyB1 ASN 66 HB3 0.01 0.10 -0.26 -0.04 2.79 2.60 1jeyB1 ASN 66 HD21 0.10 0.44 0.09 -0.04 7.03 7.61 1jeyB1 ASN 66 HD22 0.06 0.37 0.02 -0.04 7.74 8.14 1jeyB1 PRO 67 HA -0.04 0.09 0.47 -0.51 4.44 4.45 1jeyB1 PRO 67 HB2 -0.14 0.07 0.21 -0.04 2.28 2.37 1jeyB1 PRO 67 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1jeyB1 PRO 67 HG2 -0.14 0.04 -0.03 -0.04 2.03 1.86 1jeyB1 PRO 67 HG3 -0.06 0.10 0.03 -0.04 2.03 2.06 1jeyB1 PRO 67 HD2 -0.05 0.10 0.14 -0.04 3.68 3.83 1jeyB1 PRO 67 HD3 0.03 0.17 0.14 -0.04 3.65 3.95 1jeyB1 LEU 68 H -0.07 0.20 -0.37 -0.55 8.37 7.58 1jeyB1 LEU 68 HA -0.11 0.20 0.66 -0.75 4.35 4.35 1jeyB1 LEU 68 HB2 -0.47 -0.03 -0.19 -0.04 1.64 0.91 1jeyB1 LEU 68 HB3 -0.60 -0.01 0.02 -0.04 1.64 1.00 1jeyB1 LEU 68 HG -0.27 -0.06 -0.53 -0.04 1.64 0.74 1jeyB1 LEU 68 HD13 -0.60 -0.01 -0.17 -0.04 0.93 0.11 1jeyB1 LEU 68 HD23 -0.21 0.08 0.04 -0.04 0.89 0.77 1jeyB1 SER 69 H -0.00 0.24 0.16 -0.55 8.46 8.31 1jeyB1 SER 69 HA 0.12 0.25 0.22 -0.75 4.49 4.33 1jeyB1 SER 69 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1jeyB1 SER 69 HB3 0.05 -0.04 0.07 -0.04 3.93 3.96 1jeyB1 GLY 70 H 0.02 0.03 -0.57 -0.55 8.43 7.36 1jeyB1 GLY 70 HA2 0.02 -0.05 0.31 -0.51 4.01 3.79 1jeyB1 GLY 70 HA3 0.02 0.06 0.22 -0.51 4.01 3.80 1jeyB1 GLY 71 H 0.03 0.02 0.27 -0.55 8.43 8.21 1jeyB1 GLY 71 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1jeyB1 GLY 71 HA3 0.03 0.18 0.76 -0.51 4.01 4.47 1jeyB1 ASP 72 H 0.03 0.08 0.19 -0.55 8.40 8.16 1jeyB1 ASP 72 HA 0.03 0.01 0.36 -0.75 4.63 4.28 1jeyB1 ASP 72 HB2 0.01 0.07 -0.26 -0.04 2.71 2.50 1jeyB1 ASP 72 HB3 0.01 -0.03 0.26 -0.04 2.70 2.90 1jeyB1 GLN 73 H 0.07 0.30 -0.33 -0.55 8.47 7.96 1jeyB1 GLN 73 HA -0.04 0.13 0.78 -0.75 4.36 4.48 1jeyB1 GLN 73 HB2 0.24 0.20 -0.18 -0.04 2.15 2.37 1jeyB1 GLN 73 HB3 -0.11 -0.19 0.06 -0.04 2.02 1.73 1jeyB1 GLN 73 HG2 -0.01 -0.01 -0.13 -0.04 2.40 2.20 1jeyB1 GLN 73 HG3 0.05 0.17 -0.33 -0.04 2.39 2.23 1jeyB1 GLN 73 HE21 0.09 -0.08 -0.01 -0.04 6.97 6.93 1jeyB1 GLN 73 HE22 0.08 0.29 0.01 -0.04 7.69 8.03 1jeyB1 TYR 74 H -0.41 0.10 0.05 -0.55 8.29 7.47 1jeyB1 TYR 74 HA 0.01 -0.06 0.27 -0.75 4.56 4.03 1jeyB1 TYR 74 HB2 -0.00 0.05 -0.34 -0.04 3.06 2.74 1jeyB1 TYR 74 HB3 -0.00 -0.02 -0.01 -0.04 2.98 2.91 1jeyB1 TYR 74 HD2 -0.02 0.08 -0.19 -0.04 7.15 6.98 1jeyB1 TYR 74 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 1jeyB1 GLN 75 H 0.03 -0.00 -0.31 -0.55 8.47 7.64 1jeyB1 GLN 75 HA 0.07 0.13 0.56 -0.75 4.36 4.37 1jeyB1 GLN 75 HB2 0.04 -0.05 -0.04 -0.04 2.15 2.06 1jeyB1 GLN 75 HB3 0.05 0.03 0.00 -0.04 2.02 2.05 1jeyB1 GLN 75 HG2 0.03 -0.01 -0.44 -0.04 2.40 1.95 1jeyB1 GLN 75 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 1jeyB1 GLN 75 HE21 0.05 -0.06 0.02 -0.04 6.97 6.94 1jeyB1 GLN 75 HE22 0.06 0.30 -0.15 -0.04 7.69 7.85 1jeyB1 ASN 76 H 0.07 0.18 0.09 -0.55 8.53 8.32 1jeyB1 ASN 76 HA 0.07 0.56 0.30 -0.75 4.76 4.93 1jeyB1 ASN 76 HB2 0.11 0.05 -0.06 -0.04 2.88 2.93 1jeyB1 ASN 76 HB3 0.10 -0.07 0.10 -0.04 2.79 2.87 1jeyB1 ASN 76 HD21 0.04 0.03 -0.10 -0.04 7.03 6.96 1jeyB1 ASN 76 HD22 0.07 0.01 -0.29 -0.04 7.74 7.49 1jeyB1 ILE 77 H 0.10 0.20 -0.22 -0.55 8.25 7.77 1jeyB1 ILE 77 HA 0.17 0.18 0.98 -0.75 4.18 4.76 1jeyB1 ILE 77 HB 0.11 0.12 -0.08 -0.04 1.89 2.01 1jeyB1 ILE 77 HG12 0.16 -0.05 -0.14 -0.04 1.49 1.41 1jeyB1 ILE 77 HG13 0.13 0.20 -0.55 -0.04 1.21 0.95 1jeyB1 ILE 77 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 1jeyB1 ILE 77 HD13 0.13 -0.03 -0.28 -0.04 0.88 0.65 1jeyB1 THR 78 H 0.11 0.93 0.32 -0.55 8.28 9.09 1jeyB1 THR 78 HA 0.05 0.24 1.00 -0.75 4.39 4.92 1jeyB1 THR 78 HB 0.08 -0.03 0.03 -0.04 4.32 4.36 1jeyB1 THR 78 HG23 0.07 0.02 -0.28 -0.04 1.22 0.98 1jeyB1 VAL 79 H -0.01 0.63 0.23 -0.55 8.24 8.54 1jeyB1 VAL 79 HA -0.06 0.09 0.83 -0.75 4.13 4.24 1jeyB1 VAL 79 HB -0.19 0.04 0.24 -0.04 2.12 2.17 1jeyB1 VAL 79 HG13 -0.55 -0.01 -0.18 -0.04 0.97 0.19 1jeyB1 VAL 79 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 1jeyB1 HIS 80 H 0.08 0.32 0.18 -0.55 8.41 8.45 1jeyB1 HIS 80 HA -0.02 0.01 0.40 -0.75 4.63 4.27 1jeyB1 HIS 80 HB2 -0.01 -0.08 0.03 -0.04 3.26 3.16 1jeyB1 HIS 80 HB3 -0.03 0.11 0.09 -0.04 3.20 3.32 1jeyB1 HIS 80 HD2 -0.03 0.01 -0.17 -0.04 6.97 6.73 1jeyB1 HIS 80 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1jeyB1 ARG 81 H -0.06 0.37 0.04 -0.55 8.46 8.26 1jeyB1 ARG 81 HA -0.12 0.17 0.85 -0.75 4.34 4.48 1jeyB1 ARG 81 HB2 0.00 0.00 -0.13 -0.04 1.90 1.73 1jeyB1 ARG 81 HB3 0.01 -0.19 0.11 -0.04 1.80 1.69 1jeyB1 ARG 81 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 1jeyB1 ARG 81 HG3 -0.01 0.28 -0.07 -0.04 1.67 1.83 1jeyB1 ARG 81 HD2 -0.05 -0.00 0.07 -0.04 3.22 3.19 1jeyB1 ARG 81 HD3 -0.02 -0.10 -0.02 -0.04 3.22 3.04 1jeyB1 HIS 82 H 0.09 0.15 0.10 -0.55 8.41 8.21 1jeyB1 HIS 82 HA -0.01 0.06 0.71 -0.75 4.63 4.63 1jeyB1 HIS 82 HB2 -0.02 0.03 0.04 -0.04 3.26 3.27 1jeyB1 HIS 82 HB3 -0.01 0.05 0.06 -0.04 3.20 3.25 1jeyB1 HIS 82 HD2 -0.04 0.02 -0.05 -0.04 6.97 6.86 1jeyB1 HIS 82 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.61 1jeyB1 LEU 83 H 0.08 0.06 0.07 -0.55 8.37 8.03 1jeyB1 LEU 83 HA 0.02 0.05 0.03 -0.75 4.35 3.70 1jeyB1 LEU 83 HB2 0.04 -0.05 0.07 -0.04 1.64 1.66 1jeyB1 LEU 83 HB3 0.04 0.08 -0.14 -0.04 1.64 1.58 1jeyB1 LEU 83 HG -0.04 -0.07 -0.17 -0.04 1.64 1.32 1jeyB1 LEU 83 HD13 -0.13 0.03 -0.19 -0.04 0.93 0.60 1jeyB1 LEU 83 HD23 -0.07 -0.01 -0.30 -0.04 0.89 0.47 1jeyB1 MET 84 H 0.03 0.32 0.22 -0.55 8.47 8.50 1jeyB1 MET 84 HA 0.06 0.03 0.44 -0.75 4.52 4.29 1jeyB1 MET 84 HB2 0.02 -0.07 0.13 -0.04 2.15 2.19 1jeyB1 MET 84 HB3 0.04 0.18 -0.01 -0.04 2.03 2.19 1jeyB1 MET 84 HG2 0.03 0.32 -0.14 -0.04 2.63 2.80 1jeyB1 MET 84 HG3 0.01 0.12 -0.20 -0.04 2.56 2.45 1jeyB1 MET 84 HE3 0.05 -0.02 -0.09 -0.04 2.10 2.00 1jeyB1 LEU 85 H 0.02 0.08 0.15 -0.55 8.37 8.08 1jeyB1 LEU 85 HA -0.00 0.23 0.48 -0.75 4.35 4.31 1jeyB1 LEU 85 HB2 -0.02 -0.12 0.12 -0.04 1.64 1.58 1jeyB1 LEU 85 HB3 -0.05 0.16 0.07 -0.04 1.64 1.78 1jeyB1 LEU 85 HG 0.01 -0.11 0.12 -0.04 1.64 1.62 1jeyB1 LEU 85 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.91 1jeyB1 LEU 85 HD23 -0.00 0.08 -0.01 -0.04 0.89 0.91 1jeyB1 PRO 86 HA -0.07 0.03 0.56 -0.51 4.44 4.45 1jeyB1 PRO 86 HB2 -0.17 -0.02 0.02 -0.04 2.28 2.07 1jeyB1 PRO 86 HB3 -0.06 0.00 0.09 -0.04 2.02 2.01 1jeyB1 PRO 86 HG2 -0.19 0.04 -0.09 -0.04 2.03 1.75 1jeyB1 PRO 86 HG3 -0.14 0.00 -0.07 -0.04 2.03 1.78 1jeyB1 PRO 86 HD2 -0.07 0.18 0.21 -0.04 3.68 3.96 1jeyB1 PRO 86 HD3 -0.03 0.12 0.18 -0.04 3.65 3.88 1jeyB1 ASP 87 H -0.14 0.08 0.24 -0.55 8.40 8.03 1jeyB1 ASP 87 HA -0.37 0.27 0.64 -0.75 4.63 4.42 1jeyB1 ASP 87 HB2 -0.04 -0.12 0.19 -0.04 2.71 2.70 1jeyB1 ASP 87 HB3 -0.08 0.27 -0.13 -0.04 2.70 2.72 1jeyB1 PHE 88 H -0.08 0.26 0.16 -0.55 8.34 8.14 1jeyB1 PHE 88 HA -0.06 0.11 0.50 -0.75 4.62 4.41 1jeyB1 PHE 88 HB2 -0.02 0.02 0.09 -0.04 3.15 3.20 1jeyB1 PHE 88 HB3 -0.01 0.06 0.07 -0.04 3.06 3.15 1jeyB1 PHE 88 HD2 -0.01 -0.02 0.05 -0.04 7.28 7.26 1jeyB1 PHE 88 HE2 0.09 0.03 -0.04 -0.04 7.38 7.42 1jeyB1 PHE 88 HZ 0.09 0.05 -0.06 -0.04 7.32 7.36 1jeyB1 ASP 89 H 0.05 0.10 -0.21 -0.55 8.40 7.79 1jeyB1 ASP 89 HA 0.06 0.15 0.54 -0.75 4.63 4.63 1jeyB1 ASP 89 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 1jeyB1 ASP 89 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 1jeyB1 LEU 90 H -0.02 0.16 -0.26 -0.55 8.37 7.70 1jeyB1 LEU 90 HA 0.06 0.09 0.44 -0.75 4.35 4.20 1jeyB1 LEU 90 HB2 -0.02 0.02 0.11 -0.04 1.64 1.72 1jeyB1 LEU 90 HB3 -0.06 0.10 0.18 -0.04 1.64 1.82 1jeyB1 LEU 90 HG -0.01 -0.00 -0.26 -0.04 1.64 1.33 1jeyB1 LEU 90 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.93 1jeyB1 LEU 90 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1jeyB1 LEU 91 H -0.05 0.35 -0.06 -0.55 8.37 8.06 1jeyB1 LEU 91 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1jeyB1 LEU 91 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 1jeyB1 LEU 91 HB3 0.06 0.04 -0.03 -0.04 1.64 1.67 1jeyB1 LEU 91 HG -0.16 0.01 -0.00 -0.04 1.64 1.45 1jeyB1 LEU 91 HD13 -0.28 0.01 -0.10 -0.04 0.93 0.51 1jeyB1 LEU 91 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 1jeyB1 GLU 92 H 0.06 0.44 -0.30 -0.55 8.60 8.25 1jeyB1 GLU 92 HA 0.05 0.07 0.38 -0.75 4.29 4.04 1jeyB1 GLU 92 HB2 0.05 0.08 0.12 -0.04 2.09 2.31 1jeyB1 GLU 92 HB3 0.05 0.03 0.16 -0.04 1.99 2.18 1jeyB1 GLU 92 HG2 0.03 -0.06 -0.19 -0.04 2.34 2.08 1jeyB1 GLU 92 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1jeyB1 ASP 93 H 0.05 0.50 -0.21 -0.55 8.40 8.20 1jeyB1 ASP 93 HA 0.03 -0.14 0.48 -0.75 4.63 4.25 1jeyB1 ASP 93 HB2 0.11 0.16 0.18 -0.04 2.71 3.11 1jeyB1 ASP 93 HB3 -0.00 -0.11 0.03 -0.04 2.70 2.58 1jeyB1 ILE 94 H -0.02 0.56 -0.16 -0.55 8.25 8.09 1jeyB1 ILE 94 HA -0.13 -0.05 0.29 -0.75 4.18 3.55 1jeyB1 ILE 94 HB -0.05 0.16 0.08 -0.04 1.89 2.04 1jeyB1 ILE 94 HG12 -0.03 0.53 0.05 -0.04 1.49 2.00 1jeyB1 ILE 94 HG13 -0.06 -0.08 -0.14 -0.04 1.21 0.88 1jeyB1 ILE 94 HG23 -0.15 -0.03 -0.10 -0.04 0.93 0.61 1jeyB1 ILE 94 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.59 1jeyB1 GLU 95 H 0.00 0.43 -0.26 -0.55 8.60 8.22 1jeyB1 GLU 95 HA -0.00 0.05 0.54 -0.75 4.29 4.12 1jeyB1 GLU 95 HB2 0.05 -0.04 0.05 -0.04 2.09 2.10 1jeyB1 GLU 95 HB3 0.06 0.02 0.11 -0.04 1.99 2.13 1jeyB1 GLU 95 HG2 0.08 0.01 -0.15 -0.04 2.34 2.24 1jeyB1 GLU 95 HG3 0.06 -0.04 0.03 -0.04 2.34 2.35 1jeyB1 SER 96 H 0.02 0.61 0.03 -0.55 8.46 8.57 1jeyB1 SER 96 HA 0.04 0.22 1.07 -0.75 4.49 5.07 1jeyB1 SER 96 HB2 0.05 -0.02 -0.12 -0.04 3.95 3.81 1jeyB1 SER 96 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 1jeyB1 LYS 97 H 0.02 0.06 0.22 -0.55 8.42 8.17 1jeyB1 LYS 97 HA 0.02 0.07 0.50 -0.75 4.32 4.16 1jeyB1 LYS 97 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 1jeyB1 LYS 97 HB3 0.03 -0.10 0.23 -0.04 1.79 1.92 1jeyB1 LYS 97 HG2 0.04 -0.00 -0.28 -0.04 1.46 1.17 1jeyB1 LYS 97 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.45 1jeyB1 LYS 97 HD2 0.10 0.00 -0.00 -0.04 1.69 1.75 1jeyB1 LYS 97 HD3 0.21 -0.01 -0.01 -0.04 1.68 1.83 1jeyB1 LYS 97 HE2 0.10 -0.03 -0.08 -0.04 2.99 2.93 1jeyB1 LYS 97 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 1jeyB1 ILE 98 H -0.06 0.31 0.04 -0.55 8.25 7.99 1jeyB1 ILE 98 HA -0.04 -0.14 0.30 -0.75 4.18 3.55 1jeyB1 ILE 98 HB -0.09 0.15 0.00 -0.04 1.89 1.91 1jeyB1 ILE 98 HG12 -0.44 -0.06 -0.05 -0.04 1.49 0.89 1jeyB1 ILE 98 HG13 -0.32 -0.04 -0.09 -0.04 1.21 0.72 1jeyB1 ILE 98 HG23 -0.00 -0.03 -0.26 -0.04 0.93 0.60 1jeyB1 ILE 98 HD13 -0.46 -0.01 -0.15 -0.04 0.88 0.21 1jeyB1 GLN 99 H 0.02 -0.01 0.18 -0.55 8.47 8.11 1jeyB1 GLN 99 HA 0.05 0.25 0.82 -0.75 4.36 4.72 1jeyB1 GLN 99 HB2 -0.01 -0.15 0.06 -0.04 2.15 2.02 1jeyB1 GLN 99 HB3 -0.05 0.04 0.08 -0.04 2.02 2.06 1jeyB1 GLN 99 HG2 0.02 0.37 0.03 -0.04 2.40 2.77 1jeyB1 GLN 99 HG3 0.00 -0.13 0.03 -0.04 2.39 2.26 1jeyB1 GLN 99 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.87 1jeyB1 GLN 99 HE22 0.03 0.30 -0.05 -0.04 7.69 7.93 1jeyB1 PRO 100 HA -0.52 -0.00 0.48 -0.51 4.44 3.89 1jeyB1 PRO 100 HB2 -0.45 0.10 -0.03 -0.04 2.28 1.85 1jeyB1 PRO 100 HB3 -1.39 -0.04 0.04 -0.04 2.02 0.59 1jeyB1 PRO 100 HG2 -0.24 0.01 0.08 -0.04 2.03 1.84 1jeyB1 PRO 100 HG3 -0.38 0.02 0.06 -0.04 2.03 1.69 1jeyB1 PRO 100 HD2 -0.15 0.10 0.22 -0.04 3.68 3.81 1jeyB1 PRO 100 HD3 -0.43 0.17 0.14 -0.04 3.65 3.49 1jeyB1 GLY 101 H -0.12 0.72 0.29 -0.55 8.43 8.77 1jeyB1 GLY 101 HA2 -0.02 0.01 0.65 -0.51 4.01 4.14 1jeyB1 GLY 101 HA3 -0.00 0.10 0.40 -0.51 4.01 4.00 1jeyB1 SER 102 H 0.04 0.03 0.20 -0.55 8.46 8.17 1jeyB1 SER 102 HA 0.19 0.22 0.90 -0.75 4.49 5.05 1jeyB1 SER 102 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 1jeyB1 SER 102 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1jeyB1 GLN 103 H 0.06 0.24 0.04 -0.55 8.47 8.27 1jeyB1 GLN 103 HA 0.04 0.25 0.94 -0.75 4.36 4.83 1jeyB1 GLN 103 HB2 0.07 0.05 -0.18 -0.04 2.15 2.05 1jeyB1 GLN 103 HB3 0.05 -0.06 0.13 -0.04 2.02 2.10 1jeyB1 GLN 103 HG2 0.04 -0.14 -0.21 -0.04 2.40 2.05 1jeyB1 GLN 103 HG3 0.04 0.13 -0.03 -0.04 2.39 2.49 1jeyB1 GLN 103 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1jeyB1 GLN 103 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1jeyB1 GLN 104 H 0.08 0.36 0.16 -0.55 8.47 8.53 1jeyB1 GLN 104 HA 0.14 0.01 0.77 -0.75 4.36 4.53 1jeyB1 GLN 104 HB2 0.11 0.04 0.07 -0.04 2.15 2.33 1jeyB1 GLN 104 HB3 0.15 -0.01 0.03 -0.04 2.02 2.15 1jeyB1 GLN 104 HG2 0.12 0.02 -0.55 -0.04 2.40 1.95 1jeyB1 GLN 104 HG3 0.12 0.05 -0.07 -0.04 2.39 2.45 1jeyB1 GLN 104 HE21 0.12 -0.09 0.04 -0.04 6.97 7.00 1jeyB1 GLN 104 HE22 0.16 0.06 0.12 -0.04 7.69 7.99 1jeyB1 ALA 105 H 0.28 0.11 0.08 -0.55 8.40 8.33 1jeyB1 ALA 105 HA 0.15 0.27 0.96 -0.75 4.34 4.96 1jeyB1 ALA 105 HB3 0.29 0.02 -0.04 -0.04 1.41 1.64 1jeyB1 ASP 106 H 0.08 0.20 0.12 -0.55 8.40 8.25 1jeyB1 ASP 106 HA 0.15 0.20 0.57 -0.75 4.63 4.79 1jeyB1 ASP 106 HB2 0.01 0.13 0.18 -0.04 2.71 3.00 1jeyB1 ASP 106 HB3 -0.04 -0.06 0.19 -0.04 2.70 2.75 1jeyB1 PHE 107 H 0.15 0.26 0.17 -0.55 8.34 8.37 1jeyB1 PHE 107 HA -0.73 0.13 0.41 -0.75 4.62 3.67 1jeyB1 PHE 107 HB2 -0.13 0.07 0.03 -0.04 3.15 3.08 1jeyB1 PHE 107 HB3 0.07 0.02 0.09 -0.04 3.06 3.19 1jeyB1 PHE 107 HD2 -0.16 0.02 -0.13 -0.04 7.28 6.97 1jeyB1 PHE 107 HE2 -0.75 0.07 -0.07 -0.04 7.38 6.58 1jeyB1 PHE 107 HZ -0.49 0.09 -0.04 -0.04 7.32 6.84 1jeyB1 LEU 108 H -0.79 0.10 -0.09 -0.55 8.37 7.05 1jeyB1 LEU 108 HA -0.29 0.18 0.44 -0.75 4.35 3.92 1jeyB1 LEU 108 HB2 -0.26 -0.04 0.04 -0.04 1.64 1.34 1jeyB1 LEU 108 HB3 -0.17 0.04 -0.03 -0.04 1.64 1.44 1jeyB1 LEU 108 HG -1.35 -0.05 -0.01 -0.04 1.64 0.19 1jeyB1 LEU 108 HD13 -0.01 0.09 -0.00 -0.04 0.93 0.96 1jeyB1 LEU 108 HD23 -0.24 0.03 -0.09 -0.04 0.89 0.55 1jeyB1 ASP 109 H -0.15 0.05 -0.53 -0.55 8.40 7.22 1jeyB1 ASP 109 HA 0.10 0.11 0.42 -0.75 4.63 4.50 1jeyB1 ASP 109 HB2 -0.05 0.14 0.12 -0.04 2.71 2.88 1jeyB1 ASP 109 HB3 0.12 0.05 -0.06 -0.04 2.70 2.77 1jeyB1 ALA 110 H -0.22 0.32 -0.22 -0.55 8.40 7.73 1jeyB1 ALA 110 HA -0.07 0.04 0.28 -0.75 4.34 3.84 1jeyB1 ALA 110 HB3 -0.63 0.05 -0.04 -0.04 1.41 0.75 1jeyB1 LEU 111 H -0.13 0.39 -0.31 -0.55 8.37 7.78 1jeyB1 LEU 111 HA -0.07 0.07 0.33 -0.75 4.35 3.92 1jeyB1 LEU 111 HB2 -0.01 0.02 0.05 -0.04 1.64 1.65 1jeyB1 LEU 111 HB3 -0.05 0.09 0.09 -0.04 1.64 1.73 1jeyB1 LEU 111 HG -0.02 0.01 -0.24 -0.04 1.64 1.36 1jeyB1 LEU 111 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 1jeyB1 LEU 111 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 1jeyB1 ILE 112 H -0.01 0.38 -0.31 -0.55 8.25 7.76 1jeyB1 ILE 112 HA -0.01 0.06 0.33 -0.75 4.18 3.81 1jeyB1 ILE 112 HB 0.16 0.08 0.14 -0.04 1.89 2.23 1jeyB1 ILE 112 HG12 0.04 0.02 -0.02 -0.04 1.49 1.49 1jeyB1 ILE 112 HG13 0.02 0.09 0.04 -0.04 1.21 1.33 1jeyB1 ILE 112 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1jeyB1 ILE 112 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.84 1jeyB1 VAL 113 H -0.03 0.47 -0.28 -0.55 8.24 7.84 1jeyB1 VAL 113 HA -0.16 0.04 0.37 -0.75 4.13 3.63 1jeyB1 VAL 113 HB -0.04 0.12 0.03 -0.04 2.12 2.19 1jeyB1 VAL 113 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.66 1jeyB1 VAL 113 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.70 1jeyB1 SER 114 H -0.05 0.43 -0.35 -0.55 8.46 7.94 1jeyB1 SER 114 HA -0.05 -0.01 0.38 -0.75 4.49 4.07 1jeyB1 SER 114 HB2 -0.06 0.16 0.14 -0.04 3.95 4.14 1jeyB1 SER 114 HB3 -0.06 -0.01 -0.07 -0.04 3.93 3.75 1jeyB1 MET 115 H -0.04 0.60 -0.12 -0.55 8.47 8.36 1jeyB1 MET 115 HA -0.03 0.07 0.36 -0.75 4.52 4.17 1jeyB1 MET 115 HB2 -0.02 0.07 0.08 -0.04 2.15 2.24 1jeyB1 MET 115 HB3 -0.01 -0.00 -0.06 -0.04 2.03 1.92 1jeyB1 MET 115 HG2 -0.03 0.03 -0.08 -0.04 2.63 2.52 1jeyB1 MET 115 HG3 -0.03 0.14 -0.06 -0.04 2.56 2.56 1jeyB1 MET 115 HE3 -0.00 -0.04 -0.22 -0.04 2.10 1.80 1jeyB1 ASP 116 H -0.05 0.38 -0.40 -0.55 8.40 7.79 1jeyB1 ASP 116 HA 0.02 0.03 0.36 -0.75 4.63 4.29 1jeyB1 ASP 116 HB2 -0.12 0.08 0.10 -0.04 2.71 2.73 1jeyB1 ASP 116 HB3 -0.11 0.11 0.09 -0.04 2.70 2.74 1jeyB1 VAL 117 H -0.04 0.46 -0.21 -0.55 8.24 7.89 1jeyB1 VAL 117 HA 0.02 -0.01 0.35 -0.75 4.13 3.73 1jeyB1 VAL 117 HB -0.04 0.19 0.11 -0.04 2.12 2.35 1jeyB1 VAL 117 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1jeyB1 VAL 117 HG23 -0.05 0.07 0.05 -0.04 0.95 0.98 1jeyB1 ILE 118 H -0.03 0.40 -0.27 -0.55 8.25 7.80 1jeyB1 ILE 118 HA -0.07 0.00 0.37 -0.75 4.18 3.74 1jeyB1 ILE 118 HB -0.03 0.10 0.07 -0.04 1.89 1.99 1jeyB1 ILE 118 HG12 -0.11 -0.03 -0.09 -0.04 1.49 1.22 1jeyB1 ILE 118 HG13 -0.06 -0.01 -0.06 -0.04 1.21 1.04 1jeyB1 ILE 118 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.69 1jeyB1 ILE 118 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.66 1jeyB1 GLN 119 H 0.03 0.43 -0.24 -0.55 8.47 8.15 1jeyB1 GLN 119 HA 0.02 0.11 0.50 -0.75 4.36 4.23 1jeyB1 GLN 119 HB2 0.13 0.00 0.13 -0.04 2.15 2.37 1jeyB1 GLN 119 HB3 0.05 -0.07 0.01 -0.04 2.02 1.97 1jeyB1 GLN 119 HG2 0.02 0.01 -0.02 -0.04 2.40 2.36 1jeyB1 GLN 119 HG3 0.02 0.31 0.04 -0.04 2.39 2.72 1jeyB1 GLN 119 HE21 0.03 -0.09 -0.06 -0.04 6.97 6.82 1jeyB1 GLN 119 HE22 0.02 0.08 -0.05 -0.04 7.69 7.70 1jeyB1 HIS 120 H 0.18 0.68 0.00 -0.55 8.41 8.72 1jeyB1 HIS 120 HA 0.00 0.13 0.76 -0.75 4.63 4.77 1jeyB1 HIS 120 HB2 -0.00 0.11 0.08 -0.04 3.26 3.42 1jeyB1 HIS 120 HB3 0.00 -0.05 0.01 -0.04 3.20 3.12 1jeyB1 HIS 120 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 1jeyB1 HIS 120 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 1jeyB1 GLU 121 H 0.07 0.40 -0.12 -0.55 8.60 8.41 1jeyB1 GLU 121 HA 0.06 0.23 1.11 -0.75 4.29 4.94 1jeyB1 GLU 121 HB2 0.04 0.17 0.11 -0.04 2.09 2.36 1jeyB1 GLU 121 HB3 0.06 0.00 0.10 -0.04 1.99 2.11 1jeyB1 GLU 121 HG2 0.07 0.04 -0.08 -0.04 2.34 2.33 1jeyB1 GLU 121 HG3 0.10 -0.04 -0.11 -0.04 2.34 2.24 1jeyB1 THR 122 H 0.02 0.38 -0.04 -0.55 8.28 8.09 1jeyB1 THR 122 HA 0.21 0.05 0.44 -0.75 4.39 4.33 1jeyB1 THR 122 HB 0.20 -0.00 0.09 -0.04 4.32 4.56 1jeyB1 THR 122 HG23 -0.31 -0.03 0.07 -0.04 1.22 0.91 1jeyB1 ILE 123 H 0.06 -0.06 -1.00 -0.55 8.25 6.70 1jeyB1 ILE 123 HA 0.03 -0.02 0.26 -0.75 4.18 3.70 1jeyB1 ILE 123 HB 0.00 0.10 -0.06 -0.04 1.89 1.90 1jeyB1 ILE 123 HG12 0.01 -0.01 -0.36 -0.04 1.49 1.09 1jeyB1 ILE 123 HG13 -0.01 -0.03 -0.03 -0.04 1.21 1.10 1jeyB1 ILE 123 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.91 1jeyB1 ILE 123 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1jeyB1 GLY 124 H 0.03 0.10 0.12 -0.55 8.43 8.13 1jeyB1 GLY 124 HA2 0.01 -0.06 0.40 -0.51 4.01 3.84 1jeyB1 GLY 124 HA3 0.01 0.03 0.45 -0.51 4.01 3.98 1jeyB1 LYS 125 H 0.06 0.48 -0.50 -0.55 8.42 7.90 1jeyB1 LYS 125 HA -0.09 -0.07 0.37 -0.75 4.32 3.77 1jeyB1 LYS 125 HB2 0.26 0.07 -0.07 -0.04 1.87 2.10 1jeyB1 LYS 125 HB3 -0.39 -0.04 -0.06 -0.04 1.79 1.27 1jeyB1 LYS 125 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.34 1jeyB1 LYS 125 HG3 0.08 0.19 0.00 -0.04 1.46 1.69 1jeyB1 LYS 125 HD2 0.34 0.03 -0.04 -0.04 1.69 1.99 1jeyB1 LYS 125 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 1jeyB1 LYS 125 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 1jeyB1 LYS 125 HE3 0.08 0.07 0.02 -0.04 2.99 3.12 1jeyB1 LYS 126 H -0.23 0.07 0.14 -0.55 8.42 7.85 1jeyB1 LYS 126 HA -0.04 0.21 0.87 -0.75 4.32 4.60 1jeyB1 LYS 126 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 1jeyB1 LYS 126 HB3 -0.13 -0.06 0.16 -0.04 1.79 1.73 1jeyB1 LYS 126 HG2 -0.05 0.02 -0.33 -0.04 1.46 1.07 1jeyB1 LYS 126 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 1jeyB1 LYS 126 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1jeyB1 LYS 126 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.52 1jeyB1 LYS 126 HE2 -0.02 0.03 -0.10 -0.04 2.99 2.85 1jeyB1 LYS 126 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1jeyB1 PHE 127 H 0.15 0.31 0.10 -0.55 8.34 8.34 1jeyB1 PHE 127 HA 0.01 0.13 0.85 -0.75 4.62 4.86 1jeyB1 PHE 127 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 1jeyB1 PHE 127 HB3 0.02 0.06 -0.04 -0.04 3.06 3.06 1jeyB1 PHE 127 HD2 0.02 0.04 -0.31 -0.04 7.28 6.99 1jeyB1 PHE 127 HE2 0.02 0.03 -0.12 -0.04 7.38 7.27 1jeyB1 PHE 127 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.17 1jeyB1 GLU 128 H 0.11 0.40 0.29 -0.55 8.60 8.85 1jeyB1 GLU 128 HA 0.03 0.04 0.55 -0.75 4.29 4.16 1jeyB1 GLU 128 HB2 0.00 -0.05 0.18 -0.04 2.09 2.18 1jeyB1 GLU 128 HB3 0.04 0.09 0.17 -0.04 1.99 2.25 1jeyB1 GLU 128 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.30 1jeyB1 GLU 128 HG3 -0.05 -0.07 0.09 -0.04 2.34 2.27 1jeyB1 LYS 129 H 0.15 0.20 0.17 -0.55 8.42 8.39 1jeyB1 LYS 129 HA 0.06 0.25 0.92 -0.75 4.32 4.80 1jeyB1 LYS 129 HB2 0.09 -0.07 0.05 -0.04 1.87 1.90 1jeyB1 LYS 129 HB3 0.07 0.04 -0.03 -0.04 1.79 1.83 1jeyB1 LYS 129 HG2 0.05 0.04 0.04 -0.04 1.46 1.56 1jeyB1 LYS 129 HG3 0.05 -0.07 -0.47 -0.04 1.46 0.93 1jeyB1 LYS 129 HD2 0.13 -0.07 -0.09 -0.04 1.69 1.62 1jeyB1 LYS 129 HD3 0.07 0.35 0.07 -0.04 1.68 2.13 1jeyB1 LYS 129 HE2 0.10 -0.04 -0.07 -0.04 2.99 2.94 1jeyB1 LYS 129 HE3 0.29 -0.02 -0.09 -0.04 2.99 3.12 1jeyB1 ARG 130 H 0.05 0.40 0.30 -0.55 8.46 8.65 1jeyB1 ARG 130 HA -0.04 0.18 0.98 -0.75 4.34 4.71 1jeyB1 ARG 130 HB2 0.01 0.22 0.25 -0.04 1.90 2.34 1jeyB1 ARG 130 HB3 -0.03 -0.08 0.07 -0.04 1.80 1.71 1jeyB1 ARG 130 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.48 1jeyB1 ARG 130 HG3 0.01 -0.08 -0.34 -0.04 1.67 1.23 1jeyB1 ARG 130 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1jeyB1 ARG 130 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 1jeyB1 HIS 131 H 0.05 0.73 0.44 -0.55 8.41 9.09 1jeyB1 HIS 131 HA -0.02 0.20 0.95 -0.75 4.63 5.01 1jeyB1 HIS 131 HB2 0.03 0.08 -0.31 -0.04 3.26 3.02 1jeyB1 HIS 131 HB3 0.02 -0.03 -0.11 -0.04 3.20 3.04 1jeyB1 HIS 131 HD2 -0.02 -0.01 -0.28 -0.04 6.97 6.62 1jeyB1 HIS 131 HE1 0.00 0.02 -0.43 -0.04 7.75 7.29 1jeyB1 ILE 132 H -0.57 0.54 0.25 -0.55 8.25 7.92 1jeyB1 ILE 132 HA -0.23 0.20 1.12 -0.75 4.18 4.51 1jeyB1 ILE 132 HB -0.21 0.05 0.11 -0.04 1.89 1.79 1jeyB1 ILE 132 HG12 -0.11 0.01 -0.08 -0.04 1.49 1.28 1jeyB1 ILE 132 HG13 -0.11 0.01 -0.44 -0.04 1.21 0.63 1jeyB1 ILE 132 HG23 -0.18 -0.03 -0.20 -0.04 0.93 0.48 1jeyB1 ILE 132 HD13 -0.08 -0.01 -0.24 -0.04 0.88 0.51 1jeyB1 GLU 133 H -0.21 0.65 0.35 -0.55 8.60 8.84 1jeyB1 GLU 133 HA -0.28 0.25 1.07 -0.75 4.29 4.58 1jeyB1 GLU 133 HB2 -0.14 -0.02 0.10 -0.04 2.09 1.98 1jeyB1 GLU 133 HB3 -0.36 -0.02 -0.09 -0.04 1.99 1.48 1jeyB1 GLU 133 HG2 0.20 0.03 -0.09 -0.04 2.34 2.44 1jeyB1 GLU 133 HG3 -0.21 -0.04 -0.35 -0.04 2.34 1.70 1jeyB1 ILE 134 H -0.43 0.68 0.38 -0.55 8.25 8.34 1jeyB1 ILE 134 HA -0.01 0.29 1.14 -0.75 4.18 4.84 1jeyB1 ILE 134 HB -0.64 -0.02 0.18 -0.04 1.89 1.37 1jeyB1 ILE 134 HG12 -0.14 0.01 -0.12 -0.04 1.49 1.19 1jeyB1 ILE 134 HG13 -0.45 0.06 -0.18 -0.04 1.21 0.60 1jeyB1 ILE 134 HG23 0.14 -0.03 -0.12 -0.04 0.93 0.89 1jeyB1 ILE 134 HD13 -0.38 -0.02 -0.08 -0.04 0.88 0.36 1jeyB1 PHE 135 H 0.37 0.69 0.35 -0.55 8.34 9.20 1jeyB1 PHE 135 HA 0.33 0.34 1.08 -0.75 4.62 5.61 1jeyB1 PHE 135 HB2 -0.01 -0.13 0.26 -0.04 3.15 3.23 1jeyB1 PHE 135 HB3 0.12 0.01 0.08 -0.04 3.06 3.22 1jeyB1 PHE 135 HD2 0.02 0.03 -0.15 -0.04 7.28 7.14 1jeyB1 PHE 135 HE2 -0.52 0.01 -0.14 -0.04 7.38 6.69 1jeyB1 PHE 135 HZ -0.65 0.04 -0.17 -0.04 7.32 6.51 1jeyB1 THR 136 H 0.18 0.63 0.33 -0.55 8.28 8.87 1jeyB1 THR 136 HA 0.12 0.13 0.84 -0.75 4.39 4.73 1jeyB1 THR 136 HB 0.38 0.12 -0.15 -0.04 4.32 4.63 1jeyB1 THR 136 HG23 -0.08 0.03 -0.14 -0.04 1.22 0.99 1jeyB1 ASP 137 H 0.06 0.04 0.21 -0.55 8.40 8.17 1jeyB1 ASP 137 HA -0.02 0.31 1.03 -0.75 4.63 5.20 1jeyB1 ASP 137 HB2 0.10 0.09 0.17 -0.04 2.71 3.03 1jeyB1 ASP 137 HB3 0.10 0.07 0.04 -0.04 2.70 2.88 1jeyB1 LEU 138 H -0.03 0.02 -0.03 -0.55 8.37 7.78 1jeyB1 LEU 138 HA -0.10 -0.02 0.27 -0.75 4.35 3.75 1jeyB1 LEU 138 HB2 0.07 0.19 -0.19 -0.04 1.64 1.67 1jeyB1 LEU 138 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.69 1jeyB1 LEU 138 HG -0.24 -0.02 -0.27 -0.04 1.64 1.07 1jeyB1 LEU 138 HD13 -0.12 0.02 -0.25 -0.04 0.93 0.53 1jeyB1 LEU 138 HD23 -0.85 -0.02 -0.07 -0.04 0.89 -0.08 1jeyB1 SER 139 H 0.10 -0.09 -0.36 -0.55 8.46 7.56 1jeyB1 SER 139 HA 0.10 0.13 0.43 -0.75 4.49 4.39 1jeyB1 SER 139 HB2 0.10 0.05 0.02 -0.04 3.95 4.08 1jeyB1 SER 139 HB3 0.09 0.05 -0.01 -0.04 3.93 4.01 1jeyB1 SER 140 H 0.19 -0.04 -0.09 -0.55 8.46 7.97 1jeyB1 SER 140 HA 0.15 0.25 0.91 -0.75 4.49 5.04 1jeyB1 SER 140 HB2 0.22 0.08 -0.03 -0.04 3.95 4.18 1jeyB1 SER 140 HB3 0.15 0.00 0.09 -0.04 3.93 4.13 1jeyB1 ARG 141 H 0.14 0.10 0.13 -0.55 8.46 8.27 1jeyB1 ARG 141 HA 0.14 0.12 0.48 -0.75 4.34 4.32 1jeyB1 ARG 141 HB2 0.06 -0.01 0.08 -0.04 1.90 1.98 1jeyB1 ARG 141 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 1jeyB1 ARG 141 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1jeyB1 ARG 141 HG3 0.05 -0.02 0.07 -0.04 1.67 1.73 1jeyB1 ARG 141 HD2 -0.02 0.02 0.02 -0.04 3.22 3.19 1jeyB1 ARG 141 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 1jeyB1 PHE 142 H -0.28 0.36 0.23 -0.55 8.34 8.09 1jeyB1 PHE 142 HA -0.02 0.05 0.53 -0.75 4.62 4.43 1jeyB1 PHE 142 HB2 -0.18 -0.17 0.16 -0.04 3.15 2.92 1jeyB1 PHE 142 HB3 0.05 0.09 -0.16 -0.04 3.06 3.00 1jeyB1 PHE 142 HD2 -0.03 0.22 -0.15 -0.04 7.28 7.28 1jeyB1 PHE 142 HE2 0.05 0.04 -0.09 -0.04 7.38 7.34 1jeyB1 PHE 142 HZ 0.11 0.06 -0.11 -0.04 7.32 7.34 1jeyB1 SER 143 H 0.05 0.06 0.16 -0.55 8.46 8.18 1jeyB1 SER 143 HA -0.15 0.21 0.70 -0.75 4.49 4.49 1jeyB1 SER 143 HB2 -0.06 0.09 0.09 -0.04 3.95 4.03 1jeyB1 SER 143 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 1jeyB1 LYS 144 H -0.10 0.22 0.18 -0.55 8.42 8.18 1jeyB1 LYS 144 HA 0.05 0.20 0.88 -0.75 4.32 4.70 1jeyB1 LYS 144 HB2 -0.07 0.05 0.07 -0.04 1.87 1.89 1jeyB1 LYS 144 HB3 0.00 0.03 0.17 -0.04 1.79 1.96 1jeyB1 LYS 144 HG2 0.09 0.03 -0.07 -0.04 1.46 1.47 1jeyB1 LYS 144 HG3 -0.33 -0.04 -0.42 -0.04 1.46 0.62 1jeyB1 LYS 144 HD2 -0.15 0.00 -0.00 -0.04 1.69 1.49 1jeyB1 LYS 144 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.61 1jeyB1 LYS 144 HE2 -0.17 0.03 -0.03 -0.04 2.99 2.78 1jeyB1 LYS 144 HE3 -0.15 0.01 -0.08 -0.04 2.99 2.74 1jeyB1 SER 145 H -0.03 0.05 -0.03 -0.55 8.46 7.90 1jeyB1 SER 145 HA -0.02 0.19 0.50 -0.75 4.49 4.41 1jeyB1 SER 145 HB2 -0.02 0.10 0.10 -0.04 3.95 4.09 1jeyB1 SER 145 HB3 -0.04 -0.01 0.12 -0.04 3.93 3.96 1jeyB1 GLN 146 H -0.01 0.06 -0.32 -0.55 8.47 7.65 1jeyB1 GLN 146 HA 0.00 0.23 0.73 -0.75 4.36 4.58 1jeyB1 GLN 146 HB2 0.00 0.02 -0.08 -0.04 2.15 2.05 1jeyB1 GLN 146 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1jeyB1 GLN 146 HG2 -0.02 -0.16 -0.11 -0.04 2.40 2.07 1jeyB1 GLN 146 HG3 0.00 0.05 -0.08 -0.04 2.39 2.32 1jeyB1 GLN 146 HE21 -0.01 0.11 -0.14 -0.04 6.97 6.89 1jeyB1 GLN 146 HE22 -0.02 -0.23 -0.38 -0.04 7.69 7.02 1jeyB1 LEU 147 H 0.01 0.31 -0.39 -0.55 8.37 7.75 1jeyB1 LEU 147 HA 0.02 0.06 0.32 -0.75 4.35 4.00 1jeyB1 LEU 147 HB2 0.02 0.07 0.12 -0.04 1.64 1.80 1jeyB1 LEU 147 HB3 0.03 0.07 -0.06 -0.04 1.64 1.63 1jeyB1 LEU 147 HG 0.04 -0.06 0.08 -0.04 1.64 1.65 1jeyB1 LEU 147 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1jeyB1 LEU 147 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1jeyB1 ASP 148 H 0.01 0.17 -0.11 -0.55 8.40 7.92 1jeyB1 ASP 148 HA 0.04 0.11 0.40 -0.75 4.63 4.43 1jeyB1 ASP 148 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 1jeyB1 ASP 148 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 1jeyB1 ILE 149 H 0.02 0.05 -0.35 -0.55 8.25 7.41 1jeyB1 ILE 149 HA 0.02 0.08 0.36 -0.75 4.18 3.89 1jeyB1 ILE 149 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 1jeyB1 ILE 149 HG12 -0.01 0.05 0.01 -0.04 1.49 1.50 1jeyB1 ILE 149 HG13 -0.01 -0.06 0.01 -0.04 1.21 1.11 1jeyB1 ILE 149 HG23 0.04 0.02 -0.19 -0.04 0.93 0.75 1jeyB1 ILE 149 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 1jeyB1 ILE 150 H 0.03 0.61 -0.13 -0.55 8.25 8.22 1jeyB1 ILE 150 HA 0.04 0.03 0.36 -0.75 4.18 3.85 1jeyB1 ILE 150 HB 0.03 0.10 0.15 -0.04 1.89 2.13 1jeyB1 ILE 150 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 1jeyB1 ILE 150 HG13 0.02 0.17 0.04 -0.04 1.21 1.40 1jeyB1 ILE 150 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1jeyB1 ILE 150 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 1jeyB1 ILE 151 H 0.05 0.52 -0.07 -0.55 8.25 8.21 1jeyB1 ILE 151 HA 0.04 0.06 0.44 -0.75 4.18 3.96 1jeyB1 ILE 151 HB 0.05 0.02 0.12 -0.04 1.89 2.04 1jeyB1 ILE 151 HG12 0.04 -0.00 0.01 -0.04 1.49 1.50 1jeyB1 ILE 151 HG13 0.04 0.10 0.07 -0.04 1.21 1.39 1jeyB1 ILE 151 HG23 0.04 0.01 -0.12 -0.04 0.93 0.81 1jeyB1 ILE 151 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1jeyB1 HIS 152 H 0.14 0.53 -0.16 -0.55 8.41 8.38 1jeyB1 HIS 152 HA 0.01 0.03 0.44 -0.75 4.63 4.36 1jeyB1 HIS 152 HB2 0.01 0.00 0.12 -0.04 3.26 3.36 1jeyB1 HIS 152 HB3 0.01 0.08 0.15 -0.04 3.20 3.40 1jeyB1 HIS 152 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 1jeyB1 HIS 152 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1jeyB1 SER 153 H 0.10 0.43 -0.24 -0.55 8.46 8.21 1jeyB1 SER 153 HA 0.01 0.06 0.53 -0.75 4.49 4.33 1jeyB1 SER 153 HB2 0.04 0.07 0.07 -0.04 3.95 4.09 1jeyB1 SER 153 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.90 1jeyB1 LEU 154 H 0.02 0.39 -0.14 -0.55 8.37 8.09 1jeyB1 LEU 154 HA -0.00 0.04 0.45 -0.75 4.35 4.09 1jeyB1 LEU 154 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 1jeyB1 LEU 154 HB3 0.01 0.16 0.04 -0.04 1.64 1.81 1jeyB1 LEU 154 HG 0.01 0.15 0.03 -0.04 1.64 1.79 1jeyB1 LEU 154 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.76 1jeyB1 LEU 154 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1jeyB1 LYS 155 H -0.03 0.47 -0.10 -0.55 8.42 8.21 1jeyB1 LYS 155 HA -0.02 0.10 0.48 -0.75 4.32 4.12 1jeyB1 LYS 155 HB2 -0.08 0.01 0.16 -0.04 1.87 1.92 1jeyB1 LYS 155 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 1jeyB1 LYS 155 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 1jeyB1 LYS 155 HG3 -0.00 0.10 0.09 -0.04 1.46 1.61 1jeyB1 LYS 155 HD2 0.00 -0.08 -0.04 -0.04 1.69 1.53 1jeyB1 LYS 155 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1jeyB1 LYS 155 HE2 0.01 0.10 0.03 -0.04 2.99 3.09 1jeyB1 LYS 155 HE3 0.02 -0.13 -0.16 -0.04 2.99 2.68 1jeyB1 LYS 156 H -0.16 0.47 -0.06 -0.55 8.42 8.12 1jeyB1 LYS 156 HA -0.09 0.03 0.44 -0.75 4.32 3.94 1jeyB1 LYS 156 HB2 -0.16 0.04 0.16 -0.04 1.87 1.87 1jeyB1 LYS 156 HB3 -0.09 -0.05 0.03 -0.04 1.79 1.64 1jeyB1 LYS 156 HG2 -0.53 0.05 0.14 -0.04 1.46 1.08 1jeyB1 LYS 156 HG3 -0.61 -0.09 0.04 -0.04 1.46 0.76 1jeyB1 LYS 156 HD2 -0.08 -0.02 0.04 -0.04 1.69 1.59 1jeyB1 LYS 156 HD3 -0.12 0.03 0.04 -0.04 1.68 1.58 1jeyB1 LYS 156 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 1jeyB1 LYS 156 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1jeyB1 CYS 157 H -0.04 0.40 -0.39 -0.55 8.50 7.93 1jeyB1 CYS 157 HA -0.01 0.10 0.66 -0.75 4.58 4.58 1jeyB1 CYS 157 HB2 -0.01 0.16 0.06 -0.04 2.97 3.14 1jeyB1 CYS 157 HB3 -0.00 -0.04 0.06 -0.04 2.97 2.95 1jeyB1 ASP 158 H -0.02 0.24 -0.55 -0.55 8.40 7.52 1jeyB1 ASP 158 HA 0.00 0.02 0.36 -0.75 4.63 4.26 1jeyB1 ASP 158 HB2 0.00 -0.02 -0.11 -0.04 2.71 2.54 1jeyB1 ASP 158 HB3 0.01 0.11 0.08 -0.04 2.70 2.86 1jeyB1 ILE 159 H 0.01 0.60 0.10 -0.55 8.25 8.41 1jeyB1 ILE 159 HA 0.03 0.28 0.94 -0.75 4.18 4.67 1jeyB1 ILE 159 HB -0.00 -0.12 0.08 -0.04 1.89 1.80 1jeyB1 ILE 159 HG12 -0.00 0.08 -0.17 -0.04 1.49 1.36 1jeyB1 ILE 159 HG13 -0.00 0.03 -0.39 -0.04 1.21 0.80 1jeyB1 ILE 159 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1jeyB1 ILE 159 HD13 -0.01 -0.05 -0.11 -0.04 0.88 0.67 1jeyB1 SER 160 H 0.12 0.49 0.34 -0.55 8.46 8.86 1jeyB1 SER 160 HA 0.08 0.13 0.75 -0.75 4.49 4.70 1jeyB1 SER 160 HB2 0.15 -0.03 0.11 -0.04 3.95 4.13 1jeyB1 SER 160 HB3 0.09 0.05 0.07 -0.04 3.93 4.10 1jeyB1 LEU 161 H 0.10 0.24 0.21 -0.55 8.37 8.37 1jeyB1 LEU 161 HA -0.23 0.29 1.01 -0.75 4.35 4.67 1jeyB1 LEU 161 HB2 -0.03 0.02 -0.26 -0.04 1.64 1.34 1jeyB1 LEU 161 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 1jeyB1 LEU 161 HG -0.45 -0.00 -0.04 -0.04 1.64 1.11 1jeyB1 LEU 161 HD13 -0.23 0.05 0.00 -0.04 0.93 0.71 1jeyB1 LEU 161 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.78 1jeyB1 GLN 162 H -0.33 0.46 0.40 -0.55 8.47 8.46 1jeyB1 GLN 162 HA -0.05 0.22 0.79 -0.75 4.36 4.57 1jeyB1 GLN 162 HB2 0.10 -0.07 0.04 -0.04 2.15 2.17 1jeyB1 GLN 162 HB3 -0.23 0.04 0.02 -0.04 2.02 1.80 1jeyB1 GLN 162 HG2 0.15 0.06 0.12 -0.04 2.40 2.68 1jeyB1 GLN 162 HG3 0.32 -0.01 -0.35 -0.04 2.39 2.31 1jeyB1 GLN 162 HE21 0.12 0.39 0.01 -0.04 6.97 7.45 1jeyB1 GLN 162 HE22 0.26 -0.01 -0.02 -0.04 7.69 7.88 1jeyB1 PHE 163 H -0.19 0.69 0.40 -0.55 8.34 8.69 1jeyB1 PHE 163 HA -0.28 0.17 1.17 -0.75 4.62 4.93 1jeyB1 PHE 163 HB2 -0.29 0.04 0.11 -0.04 3.15 2.98 1jeyB1 PHE 163 HB3 -0.29 -0.04 -0.02 -0.04 3.06 2.67 1jeyB1 PHE 163 HD2 -0.18 0.03 -0.11 -0.04 7.28 6.97 1jeyB1 PHE 163 HE2 -0.04 -0.04 -0.11 -0.04 7.38 7.16 1jeyB1 PHE 163 HZ 0.06 -0.05 -0.09 -0.04 7.32 7.20 1jeyB1 PHE 164 H -0.06 0.48 0.36 -0.55 8.34 8.57 1jeyB1 PHE 164 HA -0.17 0.25 0.90 -0.75 4.62 4.85 1jeyB1 PHE 164 HB2 -0.26 -0.04 0.14 -0.04 3.15 2.95 1jeyB1 PHE 164 HB3 0.12 -0.04 -0.09 -0.04 3.06 3.01 1jeyB1 PHE 164 HD2 -0.50 0.07 -0.23 -0.04 7.28 6.58 1jeyB1 PHE 164 HE2 -0.38 -0.03 -0.20 -0.04 7.38 6.73 1jeyB1 PHE 164 HZ -0.17 0.05 -0.22 -0.04 7.32 6.95 1jeyB1 LEU 165 H -0.51 0.96 0.40 -0.55 8.37 8.67 1jeyB1 LEU 165 HA -0.73 0.36 1.06 -0.75 4.35 4.29 1jeyB1 LEU 165 HB2 -0.98 0.17 0.03 -0.04 1.64 0.82 1jeyB1 LEU 165 HB3 -1.13 -0.04 0.15 -0.04 1.64 0.58 1jeyB1 LEU 165 HG -0.38 -0.02 -0.25 -0.04 1.64 0.94 1jeyB1 LEU 165 HD13 -0.43 0.01 -0.13 -0.04 0.93 0.34 1jeyB1 LEU 165 HD23 -0.26 0.01 -0.21 -0.04 0.89 0.39 1jeyB1 PRO 166 HA -0.25 -0.00 0.55 -0.51 4.44 4.22 1jeyB1 PRO 166 HB2 -0.11 0.07 0.02 -0.04 2.28 2.21 1jeyB1 PRO 166 HB3 -0.00 0.05 0.15 -0.04 2.02 2.17 1jeyB1 PRO 166 HG2 0.04 0.04 0.16 -0.04 2.03 2.22 1jeyB1 PRO 166 HG3 0.16 -0.00 0.10 -0.04 2.03 2.25 1jeyB1 PRO 166 HD2 -0.81 0.11 0.25 -0.04 3.68 3.19 1jeyB1 PRO 166 HD3 -0.43 0.37 0.47 -0.04 3.65 4.01 1jeyB1 PHE 167 H -1.19 0.15 -0.18 -0.55 8.34 6.57 1jeyB1 PHE 167 HA -0.56 0.12 0.94 -0.75 4.62 4.36 1jeyB1 PHE 167 HB2 -0.08 0.20 -0.02 -0.04 3.15 3.21 1jeyB1 PHE 167 HB3 -0.32 -0.01 -0.09 -0.04 3.06 2.60 1jeyB1 PHE 167 HD2 -0.14 0.13 -0.18 -0.04 7.28 7.04 1jeyB1 PHE 167 HE2 -0.10 0.03 -0.06 -0.04 7.38 7.21 1jeyB1 PHE 167 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.07 1jeyB1 SER 168 H 0.13 0.06 0.10 -0.55 8.46 8.20 1jeyB1 SER 168 HA -0.02 0.06 0.40 -0.75 4.49 4.18 1jeyB1 SER 168 HB2 0.14 0.02 0.05 -0.04 3.95 4.12 1jeyB1 SER 168 HB3 0.07 -0.13 0.09 -0.04 3.93 3.92 1jeyB1 LEU 169 H -0.02 0.14 0.13 -0.55 8.37 8.08 1jeyB1 LEU 169 HA 0.05 0.19 0.76 -0.75 4.35 4.60 1jeyB1 LEU 169 HB2 -0.09 0.01 -0.04 -0.04 1.64 1.47 1jeyB1 LEU 169 HB3 -0.08 0.09 0.04 -0.04 1.64 1.65 1jeyB1 LEU 169 HG -0.04 -0.03 0.02 -0.04 1.64 1.56 1jeyB1 LEU 169 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 1jeyB1 LEU 169 HD23 -0.11 0.00 0.03 -0.04 0.89 0.77 1jeyB1 GLY 170 H 0.02 -0.03 -0.05 -0.55 8.43 7.83 1jeyB1 GLY 170 HA2 0.02 0.19 0.41 -0.51 4.01 4.13 1jeyB1 GLY 170 HA3 0.01 0.10 0.12 -0.51 4.01 3.72 1jeyB1 GLY 181 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 1jeyB1 GLY 181 HA3 0.00 -0.02 0.09 -0.51 4.01 3.57 1jeyB1 PRO 182 HA 0.06 -0.02 0.38 -0.51 4.44 4.34 1jeyB1 PRO 182 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 1jeyB1 PRO 182 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1jeyB1 PRO 182 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1jeyB1 PRO 182 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1jeyB1 PRO 182 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 1jeyB1 PRO 182 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 1jeyB1 PHE 183 H 0.19 0.10 0.17 -0.55 8.34 8.25 1jeyB1 PHE 183 HA 0.02 0.11 0.73 -0.75 4.62 4.73 1jeyB1 PHE 183 HB2 -0.03 0.10 0.07 -0.04 3.15 3.25 1jeyB1 PHE 183 HB3 0.04 -0.02 0.12 -0.04 3.06 3.17 1jeyB1 PHE 183 HD2 0.09 0.02 -0.05 -0.04 7.28 7.30 1jeyB1 PHE 183 HE2 0.27 -0.04 -0.06 -0.04 7.38 7.51 1jeyB1 PHE 183 HZ 0.19 -0.09 -0.05 -0.04 7.32 7.34 1jeyB1 ARG 184 H -0.44 0.22 0.08 -0.55 8.46 7.77 1jeyB1 ARG 184 HA -0.23 0.15 0.87 -0.75 4.34 4.38 1jeyB1 ARG 184 HB2 -0.12 -0.05 0.08 -0.04 1.90 1.78 1jeyB1 ARG 184 HB3 -0.07 0.08 -0.03 -0.04 1.80 1.74 1jeyB1 ARG 184 HG2 -0.06 -0.06 -0.77 -0.04 1.67 0.75 1jeyB1 ARG 184 HG3 -0.04 0.02 -0.12 -0.04 1.67 1.49 1jeyB1 ARG 184 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 1jeyB1 ARG 184 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.08 1jeyB1 LEU 185 H -0.26 0.16 0.05 -0.55 8.37 7.78 1jeyB1 LEU 185 HA -0.28 -0.04 0.43 -0.75 4.35 3.71 1jeyB1 LEU 185 HB2 0.05 0.00 0.12 -0.04 1.64 1.77 1jeyB1 LEU 185 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 1jeyB1 LEU 185 HG -0.00 0.10 -0.14 -0.04 1.64 1.55 1jeyB1 LEU 185 HD13 0.22 -0.02 -0.02 -0.04 0.93 1.07 1jeyB1 LEU 185 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1jeyB1 GLY 186 H -0.01 -0.00 0.23 -0.55 8.43 8.10 1jeyB1 GLY 186 HA2 0.02 0.29 0.38 -0.51 4.01 4.19 1jeyB1 GLY 186 HA3 0.08 0.07 0.48 -0.51 4.01 4.13 1jeyB1 GLY 187 H -0.10 0.32 -0.28 -0.55 8.43 7.82 1jeyB1 GLY 187 HA2 0.04 0.44 0.28 -0.51 4.01 4.26 1jeyB1 GLY 187 HA3 -0.03 -0.09 0.24 -0.51 4.01 3.62 1jeyB1 HIS 188 H 0.15 0.20 0.08 -0.55 8.41 8.28 1jeyB1 HIS 188 HA 0.10 0.13 0.91 -0.75 4.63 5.02 1jeyB1 HIS 188 HB2 0.03 -0.04 0.21 -0.04 3.26 3.41 1jeyB1 HIS 188 HB3 0.12 0.12 0.18 -0.04 3.20 3.58 1jeyB1 HIS 188 HD2 0.22 0.21 0.07 -0.04 6.97 7.43 1jeyB1 HIS 188 HE1 0.13 -0.04 -0.05 -0.04 7.75 7.75 1jeyB1 GLY 189 H 0.10 0.18 0.03 -0.55 8.43 8.20 1jeyB1 GLY 189 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 1jeyB1 GLY 189 HA3 0.07 0.05 0.70 -0.51 4.01 4.32 1jeyB1 PRO 190 HA 0.08 0.12 0.32 -0.51 4.44 4.45 1jeyB1 PRO 190 HB2 0.29 -0.05 -0.12 -0.04 2.28 2.37 1jeyB1 PRO 190 HB3 0.18 0.14 0.00 -0.04 2.02 2.30 1jeyB1 PRO 190 HG2 0.26 -0.02 -0.04 -0.04 2.03 2.19 1jeyB1 PRO 190 HG3 0.16 0.02 -0.01 -0.04 2.03 2.15 1jeyB1 PRO 190 HD2 0.08 0.00 -0.05 -0.04 3.68 3.68 1jeyB1 PRO 190 HD3 0.06 0.16 -0.03 -0.04 3.65 3.79 1jeyB1 SER 191 H 0.07 0.20 -0.91 -0.55 8.46 7.27 1jeyB1 SER 191 HA 0.25 0.00 0.55 -0.75 4.49 4.54 1jeyB1 SER 191 HB2 0.11 -0.07 0.07 -0.04 3.95 4.02 1jeyB1 SER 191 HB3 0.11 0.16 -0.01 -0.04 3.93 4.14 1jeyB1 PHE 192 H 0.85 0.07 0.04 -0.55 8.34 8.74 1jeyB1 PHE 192 HA 0.02 0.11 0.42 -0.75 4.62 4.41 1jeyB1 PHE 192 HB2 0.12 -0.11 0.14 -0.04 3.15 3.26 1jeyB1 PHE 192 HB3 0.01 0.06 -0.01 -0.04 3.06 3.08 1jeyB1 PHE 192 HD2 0.05 -0.08 0.03 -0.04 7.28 7.23 1jeyB1 PHE 192 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1jeyB1 PHE 192 HZ -0.89 -0.01 -0.00 -0.04 7.32 6.37 1jeyB1 PRO 193 HA 0.03 0.08 0.48 -0.51 4.44 4.52 1jeyB1 PRO 193 HB2 -0.01 -0.14 0.16 -0.04 2.28 2.25 1jeyB1 PRO 193 HB3 0.00 0.06 0.14 -0.04 2.02 2.17 1jeyB1 PRO 193 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 1jeyB1 PRO 193 HG3 0.01 0.14 0.16 -0.04 2.03 2.30 1jeyB1 PRO 193 HD2 -0.01 0.02 0.26 -0.04 3.68 3.91 1jeyB1 PRO 193 HD3 -0.02 0.19 0.28 -0.04 3.65 4.06 1jeyB1 LEU 194 H -0.01 0.20 0.16 -0.55 8.37 8.17 1jeyB1 LEU 194 HA -0.19 0.09 0.32 -0.75 4.35 3.82 1jeyB1 LEU 194 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.59 1jeyB1 LEU 194 HB3 -0.09 0.00 0.15 -0.04 1.64 1.66 1jeyB1 LEU 194 HG -0.00 -0.02 0.05 -0.04 1.64 1.62 1jeyB1 LEU 194 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1jeyB1 LEU 194 HD23 -0.02 0.04 -0.02 -0.04 0.89 0.84 1jeyB1 LYS 195 H -0.04 -0.09 -1.19 -0.55 8.42 6.55 1jeyB1 LYS 195 HA -0.05 0.18 0.69 -0.75 4.32 4.38 1jeyB1 LYS 195 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 1jeyB1 LYS 195 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 1jeyB1 LYS 195 HG2 -0.02 0.03 -0.11 -0.04 1.46 1.32 1jeyB1 LYS 195 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1jeyB1 LYS 195 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1jeyB1 LYS 195 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1jeyB1 LYS 195 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1jeyB1 LYS 195 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1jeyB1 GLY 196 H -0.04 0.50 0.05 -0.55 8.43 8.40 1jeyB1 GLY 196 HA2 -0.02 0.06 0.45 -0.51 4.01 3.99 1jeyB1 GLY 196 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 1jeyB1 ILE 197 H -0.13 0.09 -0.54 -0.55 8.25 7.12 1jeyB1 ILE 197 HA -0.10 0.04 0.55 -0.75 4.18 3.92 1jeyB1 ILE 197 HB -0.30 -0.11 -0.01 -0.04 1.89 1.43 1jeyB1 ILE 197 HG12 -0.22 0.09 -0.19 -0.04 1.49 1.13 1jeyB1 ILE 197 HG13 -0.15 0.12 -0.26 -0.04 1.21 0.87 1jeyB1 ILE 197 HG23 -0.84 0.01 -0.11 -0.04 0.93 -0.06 1jeyB1 ILE 197 HD13 -0.35 -0.03 -0.15 -0.04 0.88 0.31 1jeyB1 THR 198 H -0.03 0.04 0.13 -0.55 8.28 7.87 1jeyB1 THR 198 HA -0.01 0.21 0.40 -0.75 4.39 4.24 1jeyB1 THR 198 HB 0.02 -0.15 0.24 -0.04 4.32 4.40 1jeyB1 THR 198 HG23 0.02 0.05 0.11 -0.04 1.22 1.36 1jeyB1 GLU 199 H 0.01 0.16 0.20 -0.55 8.60 8.42 1jeyB1 GLU 199 HA -0.01 0.22 0.56 -0.75 4.29 4.31 1jeyB1 GLU 199 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1jeyB1 GLU 199 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 1jeyB1 GLU 199 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 1jeyB1 GLU 199 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1jeyB1 GLN 200 H 0.03 0.08 0.01 -0.55 8.47 8.05 1jeyB1 GLN 200 HA 0.07 0.07 0.42 -0.75 4.36 4.16 1jeyB1 GLN 200 HB2 0.06 -0.03 0.12 -0.04 2.15 2.26 1jeyB1 GLN 200 HB3 0.08 0.06 0.12 -0.04 2.02 2.23 1jeyB1 GLN 200 HG2 0.12 0.03 -0.14 -0.04 2.40 2.37 1jeyB1 GLN 200 HG3 0.17 0.11 -0.45 -0.04 2.39 2.18 1jeyB1 GLN 200 HE21 0.10 -0.04 0.00 -0.04 6.97 7.00 1jeyB1 GLN 200 HE22 0.29 0.00 -0.02 -0.04 7.69 7.92 1jeyB1 GLN 201 H 0.04 -0.01 -0.35 -0.55 8.47 7.60 1jeyB1 GLN 201 HA 0.09 0.31 0.46 -0.75 4.36 4.47 1jeyB1 GLN 201 HB2 -0.04 0.05 -0.01 -0.04 2.15 2.10 1jeyB1 GLN 201 HB3 -0.05 0.03 -0.07 -0.04 2.02 1.89 1jeyB1 GLN 201 HG2 0.12 0.21 -0.14 -0.04 2.40 2.54 1jeyB1 GLN 201 HG3 0.06 -0.11 0.01 -0.04 2.39 2.31 1jeyB1 GLN 201 HE21 0.16 -0.01 0.04 -0.04 6.97 7.11 1jeyB1 GLN 201 HE22 0.28 0.35 0.09 -0.04 7.69 8.36 1jeyB1 LYS 202 H -0.00 0.28 -0.44 -0.55 8.42 7.70 1jeyB1 LYS 202 HA -0.03 0.07 0.46 -0.75 4.32 4.06 1jeyB1 LYS 202 HB2 -0.01 0.07 0.16 -0.04 1.87 2.05 1jeyB1 LYS 202 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.71 1jeyB1 LYS 202 HG2 -0.07 -0.01 0.05 -0.04 1.46 1.39 1jeyB1 LYS 202 HG3 -0.07 0.16 -0.02 -0.04 1.46 1.49 1jeyB1 LYS 202 HD2 -0.03 -0.11 0.00 -0.04 1.69 1.52 1jeyB1 LYS 202 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.54 1jeyB1 LYS 202 HE2 -0.06 0.31 0.16 -0.04 2.99 3.35 1jeyB1 LYS 202 HE3 -0.06 0.23 -0.01 -0.04 2.99 3.10 1jeyB1 GLU 203 H 0.06 0.39 -0.27 -0.55 8.60 8.24 1jeyB1 GLU 203 HA 0.06 0.05 0.49 -0.75 4.29 4.14 1jeyB1 GLU 203 HB2 0.05 0.03 0.12 -0.04 2.09 2.25 1jeyB1 GLU 203 HB3 0.13 0.13 0.20 -0.04 1.99 2.41 1jeyB1 GLU 203 HG2 0.15 -0.05 -0.22 -0.04 2.34 2.19 1jeyB1 GLU 203 HG3 0.04 -0.01 0.02 -0.04 2.34 2.36 1jeyB1 GLY 204 H 0.20 0.68 0.03 -0.55 8.43 8.79 1jeyB1 GLY 204 HA2 0.37 -0.06 0.36 -0.51 4.01 4.17 1jeyB1 GLY 204 HA3 0.14 0.09 0.31 -0.51 4.01 4.04 1jeyB1 LEU 205 H 0.05 0.58 -0.36 -0.55 8.37 8.09 1jeyB1 LEU 205 HA -0.09 -0.02 0.37 -0.75 4.35 3.85 1jeyB1 LEU 205 HB2 0.09 0.09 0.08 -0.04 1.64 1.85 1jeyB1 LEU 205 HB3 0.01 0.10 0.09 -0.04 1.64 1.80 1jeyB1 LEU 205 HG -0.02 -0.03 -0.16 -0.04 1.64 1.39 1jeyB1 LEU 205 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 1jeyB1 LEU 205 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1jeyB1 GLU 206 H 0.03 0.48 -0.22 -0.55 8.60 8.34 1jeyB1 GLU 206 HA -0.01 0.04 0.45 -0.75 4.29 4.02 1jeyB1 GLU 206 HB2 0.04 0.15 0.23 -0.04 2.09 2.47 1jeyB1 GLU 206 HB3 0.02 -0.07 0.01 -0.04 1.99 1.90 1jeyB1 GLU 206 HG2 0.01 0.20 0.11 -0.04 2.34 2.62 1jeyB1 GLU 206 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1jeyB1 ILE 207 H 0.09 0.47 -0.19 -0.55 8.25 8.07 1jeyB1 ILE 207 HA 0.06 0.02 0.42 -0.75 4.18 3.92 1jeyB1 ILE 207 HB 0.22 0.14 0.12 -0.04 1.89 2.32 1jeyB1 ILE 207 HG12 0.23 0.22 0.04 -0.04 1.49 1.94 1jeyB1 ILE 207 HG13 0.53 -0.07 -0.04 -0.04 1.21 1.59 1jeyB1 ILE 207 HG23 0.14 -0.03 -0.10 -0.04 0.93 0.90 1jeyB1 ILE 207 HD13 0.10 -0.02 -0.02 -0.04 0.88 0.91 1jeyB1 VAL 208 H -0.09 0.55 -0.11 -0.55 8.24 8.05 1jeyB1 VAL 208 HA -0.37 -0.03 0.37 -0.75 4.13 3.34 1jeyB1 VAL 208 HB -0.35 0.15 0.13 -0.04 2.12 2.01 1jeyB1 VAL 208 HG13 -1.11 -0.00 -0.16 -0.04 0.97 -0.34 1jeyB1 VAL 208 HG23 -0.63 0.02 -0.02 -0.04 0.95 0.28 1jeyB1 LYS 209 H -0.12 0.59 -0.26 -0.55 8.42 8.08 1jeyB1 LYS 209 HA -0.11 0.03 0.33 -0.75 4.32 3.82 1jeyB1 LYS 209 HB2 -0.05 0.15 0.20 -0.04 1.87 2.13 1jeyB1 LYS 209 HB3 -0.04 -0.05 -0.06 -0.04 1.79 1.59 1jeyB1 LYS 209 HG2 -0.08 -0.03 0.01 -0.04 1.46 1.33 1jeyB1 LYS 209 HG3 -0.07 0.12 0.02 -0.04 1.46 1.48 1jeyB1 LYS 209 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1jeyB1 LYS 209 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1jeyB1 LYS 209 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 1jeyB1 LYS 209 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1jeyB1 MET 210 H -0.03 0.57 -0.10 -0.55 8.47 8.36 1jeyB1 MET 210 HA -0.01 0.01 0.39 -0.75 4.52 4.16 1jeyB1 MET 210 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1jeyB1 MET 210 HB3 0.01 -0.06 0.01 -0.04 2.03 1.95 1jeyB1 MET 210 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 1jeyB1 MET 210 HG3 0.00 0.52 0.14 -0.04 2.56 3.18 1jeyB1 MET 210 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1jeyB1 VAL 211 H -0.02 0.69 -0.11 -0.55 8.24 8.26 1jeyB1 VAL 211 HA 0.03 -0.02 0.40 -0.75 4.13 3.79 1jeyB1 VAL 211 HB 0.00 0.13 0.15 -0.04 2.12 2.36 1jeyB1 VAL 211 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 1jeyB1 VAL 211 HG23 0.05 0.03 0.01 -0.04 0.95 1.01 1jeyB1 MET 212 H -0.03 0.63 -0.12 -0.55 8.47 8.40 1jeyB1 MET 212 HA 0.05 0.02 0.37 -0.75 4.52 4.20 1jeyB1 MET 212 HB2 -0.05 0.09 -0.00 -0.04 2.15 2.15 1jeyB1 MET 212 HB3 -0.01 -0.03 -0.07 -0.04 2.03 1.88 1jeyB1 MET 212 HG2 -0.07 0.12 -0.01 -0.04 2.63 2.64 1jeyB1 MET 212 HG3 0.00 0.04 -0.11 -0.04 2.56 2.45 1jeyB1 MET 212 HE3 0.05 0.04 0.06 -0.04 2.10 2.22 1jeyB1 ILE 213 H -0.01 0.52 -0.32 -0.55 8.25 7.89 1jeyB1 ILE 213 HA -0.00 0.10 0.56 -0.75 4.18 4.08 1jeyB1 ILE 213 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1jeyB1 ILE 213 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.33 1jeyB1 ILE 213 HG13 -0.03 0.08 -0.03 -0.04 1.21 1.19 1jeyB1 ILE 213 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.70 1jeyB1 ILE 213 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 1jeyB1 SER 214 H 0.01 0.51 -0.10 -0.55 8.46 8.33 1jeyB1 SER 214 HA 0.01 0.01 0.42 -0.75 4.49 4.17 1jeyB1 SER 214 HB2 0.03 0.10 0.16 -0.04 3.95 4.20 1jeyB1 SER 214 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 1jeyB1 LEU 215 H 0.03 0.42 -0.10 -0.55 8.37 8.16 1jeyB1 LEU 215 HA 0.02 0.09 0.53 -0.75 4.35 4.23 1jeyB1 LEU 215 HB2 0.04 0.00 0.11 -0.04 1.64 1.76 1jeyB1 LEU 215 HB3 0.03 0.01 0.02 -0.04 1.64 1.67 1jeyB1 LEU 215 HG 0.04 0.06 0.03 -0.04 1.64 1.73 1jeyB1 LEU 215 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 1jeyB1 LEU 215 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1jeyB1 GLU 216 H 0.02 0.48 0.00 -0.55 8.60 8.55 1jeyB1 GLU 216 HA 0.02 0.23 0.98 -0.75 4.29 4.76 1jeyB1 GLU 216 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1jeyB1 GLU 216 HB3 0.02 -0.09 -0.07 -0.04 1.99 1.81 1jeyB1 GLU 216 HG2 0.03 -0.08 -0.11 -0.04 2.34 2.14 1jeyB1 GLU 216 HG3 0.02 0.00 0.02 -0.04 2.34 2.35 1jeyB1 GLY 217 H 0.01 0.20 0.17 -0.55 8.43 8.26 1jeyB1 GLY 217 HA2 0.01 0.21 0.41 -0.51 4.01 4.12 1jeyB1 GLY 217 HA3 0.01 0.12 0.82 -0.51 4.01 4.45 1jeyB1 GLU 218 H 0.01 0.19 0.17 -0.55 8.60 8.42 1jeyB1 GLU 218 HA -0.01 0.05 0.37 -0.75 4.29 3.95 1jeyB1 GLU 218 HB2 0.00 0.02 0.17 -0.04 2.09 2.23 1jeyB1 GLU 218 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1jeyB1 GLU 218 HG2 -0.00 0.02 -0.22 -0.04 2.34 2.10 1jeyB1 GLU 218 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.34 1jeyB1 ASP 219 H 0.01 0.17 -0.39 -0.55 8.40 7.64 1jeyB1 ASP 219 HA -0.01 0.07 0.43 -0.75 4.63 4.38 1jeyB1 ASP 219 HB2 0.02 0.12 -0.07 -0.04 2.71 2.73 1jeyB1 ASP 219 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1jeyB1 GLY 220 H -0.01 0.87 -0.46 -0.55 8.43 8.29 1jeyB1 GLY 220 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1jeyB1 GLY 220 HA3 -0.01 0.15 0.06 -0.51 4.01 3.70 1jeyB1 LEU 221 H -0.04 0.31 -0.32 -0.55 8.37 7.77 1jeyB1 LEU 221 HA -0.10 0.01 0.34 -0.75 4.35 3.85 1jeyB1 LEU 221 HB2 -0.05 0.05 0.02 -0.04 1.64 1.62 1jeyB1 LEU 221 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.55 1jeyB1 LEU 221 HG -0.04 0.05 0.06 -0.04 1.64 1.67 1jeyB1 LEU 221 HD13 -0.03 0.00 0.03 -0.04 0.93 0.90 1jeyB1 LEU 221 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1jeyB1 ASP 222 H -0.07 0.34 -0.44 -0.55 8.40 7.68 1jeyB1 ASP 222 HA -0.17 0.02 0.41 -0.75 4.63 4.13 1jeyB1 ASP 222 HB2 -0.04 0.35 0.13 -0.04 2.71 3.11 1jeyB1 ASP 222 HB3 -0.04 -0.04 0.06 -0.04 2.70 2.64 1jeyB1 GLU 223 H -0.15 0.60 -0.43 -0.55 8.60 8.08 1jeyB1 GLU 223 HA -0.27 0.16 0.84 -0.75 4.29 4.27 1jeyB1 GLU 223 HB2 -0.04 0.09 0.17 -0.04 2.09 2.27 1jeyB1 GLU 223 HB3 0.01 -0.07 0.33 -0.04 1.99 2.22 1jeyB1 GLU 223 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 1jeyB1 GLU 223 HG3 0.05 0.03 0.06 -0.04 2.34 2.43 1jeyB1 ILE 224 H -0.48 0.42 -0.36 -0.55 8.25 7.29 1jeyB1 ILE 224 HA -0.30 0.10 0.94 -0.75 4.18 4.17 1jeyB1 ILE 224 HB -0.24 0.08 0.16 -0.04 1.89 1.84 1jeyB1 ILE 224 HG12 -0.19 -0.06 -0.13 -0.04 1.49 1.07 1jeyB1 ILE 224 HG13 -0.18 0.07 -0.17 -0.04 1.21 0.90 1jeyB1 ILE 224 HG23 -0.24 -0.04 -0.14 -0.04 0.93 0.47 1jeyB1 ILE 224 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.57 1jeyB1 TYR 225 H -0.30 0.65 0.28 -0.55 8.29 8.37 1jeyB1 TYR 225 HA -0.14 0.18 1.04 -0.75 4.56 4.89 1jeyB1 TYR 225 HB2 -0.10 -0.02 -0.06 -0.04 3.06 2.84 1jeyB1 TYR 225 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 1jeyB1 TYR 225 HD2 -0.44 0.06 -0.11 -0.04 7.15 6.62 1jeyB1 TYR 225 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.67 1jeyB1 SER 226 H 0.07 0.11 0.13 -0.55 8.46 8.22 1jeyB1 SER 226 HA -0.36 0.40 0.55 -0.75 4.49 4.33 1jeyB1 SER 226 HB2 -0.10 0.07 -0.22 -0.04 3.95 3.66 1jeyB1 SER 226 HB3 -0.05 -0.00 -0.30 -0.04 3.93 3.53 1jeyB1 PHE 227 H -0.41 0.55 0.19 -0.55 8.34 8.12 1jeyB1 PHE 227 HA 0.11 0.08 0.29 -0.75 4.62 4.36 1jeyB1 PHE 227 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 1jeyB1 PHE 227 HB3 0.02 0.06 -0.18 -0.04 3.06 2.92 1jeyB1 PHE 227 HD2 0.07 0.00 -0.11 -0.04 7.28 7.21 1jeyB1 PHE 227 HE2 0.13 -0.03 -0.08 -0.04 7.38 7.36 1jeyB1 PHE 227 HZ 0.03 -0.05 -0.13 -0.04 7.32 7.13 1jeyB1 SER 228 H 0.19 0.12 -0.19 -0.55 8.46 8.04 1jeyB1 SER 228 HA 0.14 0.05 0.35 -0.75 4.49 4.27 1jeyB1 SER 228 HB2 0.39 0.04 0.08 -0.04 3.95 4.42 1jeyB1 SER 228 HB3 0.22 0.02 0.02 -0.04 3.93 4.14 1jeyB1 GLU 229 H 0.11 0.04 -0.27 -0.55 8.60 7.93 1jeyB1 GLU 229 HA 0.04 0.25 0.48 -0.75 4.29 4.31 1jeyB1 GLU 229 HB2 0.10 0.11 0.05 -0.04 2.09 2.31 1jeyB1 GLU 229 HB3 0.10 -0.04 0.07 -0.04 1.99 2.07 1jeyB1 GLU 229 HG2 0.14 0.06 0.12 -0.04 2.34 2.61 1jeyB1 GLU 229 HG3 0.20 0.09 -0.22 -0.04 2.34 2.37 1jeyB1 SER 230 H 0.13 0.32 -0.36 -0.55 8.46 8.01 1jeyB1 SER 230 HA 0.01 -0.01 0.33 -0.75 4.49 4.07 1jeyB1 SER 230 HB2 0.16 0.16 0.08 -0.04 3.95 4.30 1jeyB1 SER 230 HB3 0.05 -0.07 -0.05 -0.04 3.93 3.82 1jeyB1 LEU 231 H 0.06 0.32 -0.32 -0.55 8.37 7.88 1jeyB1 LEU 231 HA 0.04 0.03 0.43 -0.75 4.35 4.09 1jeyB1 LEU 231 HB2 0.02 0.16 0.04 -0.04 1.64 1.82 1jeyB1 LEU 231 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.58 1jeyB1 LEU 231 HG -0.04 0.08 -0.04 -0.04 1.64 1.60 1jeyB1 LEU 231 HD13 -0.32 -0.04 -0.08 -0.04 0.93 0.45 1jeyB1 LEU 231 HD23 -0.25 -0.03 -0.16 -0.04 0.89 0.42 1jeyB1 ARG 232 H 0.06 0.27 -0.57 -0.55 8.46 7.67 1jeyB1 ARG 232 HA 0.10 0.18 0.96 -0.75 4.34 4.82 1jeyB1 ARG 232 HB2 0.08 -0.01 0.22 -0.04 1.90 2.15 1jeyB1 ARG 232 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 1jeyB1 ARG 232 HG2 -0.01 -0.08 0.11 -0.04 1.67 1.64 1jeyB1 ARG 232 HG3 0.02 0.00 0.03 -0.04 1.67 1.68 1jeyB1 ARG 232 HD2 -0.23 -0.08 0.02 -0.04 3.22 2.89 1jeyB1 ARG 232 HD3 -0.28 0.23 0.06 -0.04 3.22 3.19 1jeyB1 LYS 233 H 0.07 0.38 -0.21 -0.55 8.42 8.11 1jeyB1 LYS 233 HA 0.08 0.44 0.73 -0.75 4.32 4.82 1jeyB1 LYS 233 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.78 1jeyB1 LYS 233 HB3 0.04 -0.20 0.19 -0.04 1.79 1.77 1jeyB1 LYS 233 HG2 0.09 0.13 0.01 -0.04 1.46 1.64 1jeyB1 LYS 233 HG3 0.07 0.22 -0.42 -0.04 1.46 1.28 1jeyB1 LYS 233 HD2 0.05 -0.11 -0.15 -0.04 1.69 1.44 1jeyB1 LYS 233 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.70 1jeyB1 LYS 233 HE2 0.12 -0.00 -0.07 -0.04 2.99 3.00 1jeyB1 LYS 233 HE3 0.21 -0.08 -0.04 -0.04 2.99 3.04 1jeyB1 LEU 234 H 0.09 0.26 0.14 -0.55 8.37 8.32 1jeyB1 LEU 234 HA 0.29 0.20 0.79 -0.75 4.35 4.88 1jeyB1 LEU 234 HB2 0.13 0.06 0.05 -0.04 1.64 1.85 1jeyB1 LEU 234 HB3 0.27 -0.05 0.13 -0.04 1.64 1.95 1jeyB1 LEU 234 HG 0.13 0.08 -0.16 -0.04 1.64 1.65 1jeyB1 LEU 234 HD13 0.07 0.00 -0.04 -0.04 0.93 0.93 1jeyB1 LEU 234 HD23 0.20 0.01 -0.04 -0.04 0.89 1.02 1jeyB1 CYS 235 H -0.02 0.16 -0.18 -0.55 8.50 7.91 1jeyB1 CYS 235 HA 0.01 0.08 0.33 -0.75 4.58 4.25 1jeyB1 CYS 235 HB2 -0.50 0.06 0.01 -0.04 2.97 2.50 1jeyB1 CYS 235 HB3 -0.17 0.04 0.07 -0.04 2.97 2.87 1jeyB1 VAL 236 H -0.18 0.19 -0.35 -0.55 8.24 7.35 1jeyB1 VAL 236 HA 0.01 0.09 0.32 -0.75 4.13 3.80 1jeyB1 VAL 236 HB -0.34 -0.00 -0.04 -0.04 2.12 1.70 1jeyB1 VAL 236 HG13 -0.41 0.01 -0.10 -0.04 0.97 0.43 1jeyB1 VAL 236 HG23 -0.89 0.02 -0.18 -0.04 0.95 -0.14 1jeyB1 PHE 237 H -0.08 0.42 -0.40 -0.55 8.34 7.72 1jeyB1 PHE 237 HA 0.24 0.17 0.67 -0.75 4.62 4.94 1jeyB1 PHE 237 HB2 0.05 0.11 -0.06 -0.04 3.15 3.20 1jeyB1 PHE 237 HB3 0.04 -0.01 -0.03 -0.04 3.06 3.01 1jeyB1 PHE 237 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.20 1jeyB1 PHE 237 HE2 -0.21 0.10 -0.02 -0.04 7.38 7.20 1jeyB1 PHE 237 HZ 0.04 0.08 -0.15 -0.04 7.32 7.25 1jeyB1 LYS 238 H 0.09 0.23 -0.29 -0.55 8.42 7.90 1jeyB1 LYS 238 HA 0.07 0.02 0.26 -0.75 4.32 3.92 1jeyB1 LYS 238 HB2 0.07 -0.08 0.11 -0.04 1.87 1.92 1jeyB1 LYS 238 HB3 0.05 0.14 0.09 -0.04 1.79 2.03 1jeyB1 LYS 238 HG2 0.03 0.02 -0.27 -0.04 1.46 1.19 1jeyB1 LYS 238 HG3 0.05 -0.03 -0.01 -0.04 1.46 1.42 1jeyB1 LYS 238 HD2 0.11 -0.05 -0.01 -0.04 1.69 1.70 1jeyB1 LYS 238 HD3 0.12 0.04 -0.03 -0.04 1.68 1.77 1jeyB1 LYS 238 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 1jeyB1 LYS 238 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.94 1jeyB1 LYS 239 H -0.08 0.15 -0.41 -0.55 8.42 7.53 1jeyB1 LYS 239 HA -0.05 0.18 0.63 -0.75 4.32 4.32 1jeyB1 LYS 239 HB2 -0.83 -0.00 -0.12 -0.04 1.87 0.88 1jeyB1 LYS 239 HB3 -0.28 0.02 0.07 -0.04 1.79 1.55 1jeyB1 LYS 239 HG2 -0.11 -0.05 -0.14 -0.04 1.46 1.12 1jeyB1 LYS 239 HG3 -0.27 -0.01 -0.12 -0.04 1.46 1.03 1jeyB1 LYS 239 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1jeyB1 LYS 239 HD3 -0.03 0.06 -0.12 -0.04 1.68 1.55 1jeyB1 LYS 239 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.87 1jeyB1 LYS 239 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 1jeyB1 ILE 240 H 0.06 0.59 -0.35 -0.55 8.25 8.00 1jeyB1 ILE 240 HA 0.09 0.20 0.68 -0.75 4.18 4.40 1jeyB1 ILE 240 HB 0.13 -0.06 0.03 -0.04 1.89 1.95 1jeyB1 ILE 240 HG12 0.26 0.01 -0.08 -0.04 1.49 1.64 1jeyB1 ILE 240 HG13 0.17 0.03 -0.28 -0.04 1.21 1.09 1jeyB1 ILE 240 HG23 0.10 -0.02 -0.40 -0.04 0.93 0.57 1jeyB1 ILE 240 HD13 0.32 -0.03 -0.11 -0.04 0.88 1.03 1jeyB1 GLU 241 H 0.03 0.18 -0.15 -0.55 8.60 8.11 1jeyB1 GLU 241 HA 0.03 0.01 0.44 -0.75 4.29 4.01 1jeyB1 GLU 241 HB2 -0.07 0.05 -0.00 -0.04 2.09 2.02 1jeyB1 GLU 241 HB3 -0.04 0.04 -0.12 -0.04 1.99 1.82 1jeyB1 GLU 241 HG2 0.09 0.21 -0.25 -0.04 2.34 2.35 1jeyB1 GLU 241 HG3 0.03 -0.03 -0.10 -0.04 2.34 2.20 1jeyB1 ARG 242 H 0.01 0.08 0.11 -0.55 8.46 8.10 1jeyB1 ARG 242 HA 0.14 0.07 0.41 -0.75 4.34 4.21 1jeyB1 ARG 242 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 1jeyB1 ARG 242 HB3 0.01 -0.06 0.13 -0.04 1.80 1.84 1jeyB1 ARG 242 HG2 0.06 0.09 -0.17 -0.04 1.67 1.60 1jeyB1 ARG 242 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 1jeyB1 ARG 242 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 1jeyB1 ARG 242 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 1jeyB1 HIS 243 H 0.45 0.14 0.17 -0.55 8.41 8.63 1jeyB1 HIS 243 HA 0.02 0.01 0.43 -0.75 4.63 4.34 1jeyB1 HIS 243 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1jeyB1 HIS 243 HB3 0.01 -0.01 0.03 -0.04 3.20 3.19 1jeyB1 HIS 243 HD2 -0.03 -0.06 -0.00 -0.04 6.97 6.83 1jeyB1 HIS 243 HE1 0.01 0.03 -0.08 -0.04 7.75 7.66 1jeyB1 SER 244 H 0.09 0.06 0.13 -0.55 8.46 8.19 1jeyB1 SER 244 HA 0.11 0.09 0.42 -0.75 4.49 4.36 1jeyB1 SER 244 HB2 0.10 0.06 0.13 -0.04 3.95 4.19 1jeyB1 SER 244 HB3 0.23 -0.06 0.02 -0.04 3.93 4.09 1jeyB1 ILE 245 H 0.13 0.09 0.18 -0.55 8.25 8.10 1jeyB1 ILE 245 HA 0.17 0.09 0.61 -0.75 4.18 4.30 1jeyB1 ILE 245 HB 0.10 -0.05 0.12 -0.04 1.89 2.02 1jeyB1 ILE 245 HG12 0.09 0.00 0.07 -0.04 1.49 1.61 1jeyB1 ILE 245 HG13 0.07 -0.02 0.05 -0.04 1.21 1.27 1jeyB1 ILE 245 HG23 0.09 0.04 -0.03 -0.04 0.93 0.98 1jeyB1 ILE 245 HD13 0.09 0.02 -0.01 -0.04 0.88 0.94 1jeyB1 HIS 246 H 0.34 0.09 0.18 -0.55 8.41 8.47 1jeyB1 HIS 246 HA -0.50 0.29 0.73 -0.75 4.63 4.40 1jeyB1 HIS 246 HB2 -0.59 -0.05 -0.02 -0.04 3.26 2.56 1jeyB1 HIS 246 HB3 -0.06 0.03 0.03 -0.04 3.20 3.16 1jeyB1 HIS 246 HD2 -0.12 -0.05 -0.15 -0.04 6.97 6.61 1jeyB1 HIS 246 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 1jeyB1 TRP 247 H -0.13 0.35 0.28 -0.55 7.97 7.92 1jeyB1 TRP 247 HA -0.34 0.20 0.90 -0.75 4.62 4.63 1jeyB1 TRP 247 HB2 -0.07 0.04 -0.04 -0.04 3.23 3.13 1jeyB1 TRP 247 HB3 -0.14 -0.09 0.20 -0.04 3.23 3.16 1jeyB1 TRP 247 HD1 -0.31 -0.01 0.04 -0.04 7.22 6.90 1jeyB1 TRP 247 HE1 -0.60 0.21 0.14 -0.04 10.20 9.90 1jeyB1 TRP 247 HE3 -0.14 -0.13 -0.08 -0.04 7.59 7.20 1jeyB1 TRP 247 HZ2 -0.15 0.16 0.09 -0.04 7.44 7.50 1jeyB1 TRP 247 HZ3 -0.21 -0.05 -0.21 -0.04 7.13 6.62 1jeyB1 TRP 247 HH2 0.21 0.09 -0.16 -0.04 7.19 7.28 1jeyB1 PRO 248 HA -0.34 0.21 0.77 -0.51 4.44 4.57 1jeyB1 PRO 248 HB2 -0.35 0.00 0.03 -0.04 2.28 1.93 1jeyB1 PRO 248 HB3 -0.17 -0.01 0.11 -0.04 2.02 1.91 1jeyB1 PRO 248 HG2 -0.28 0.04 0.07 -0.04 2.03 1.82 1jeyB1 PRO 248 HG3 -0.47 0.01 -0.01 -0.04 2.03 1.52 1jeyB1 PRO 248 HD2 -0.55 0.10 0.25 -0.04 3.68 3.43 1jeyB1 PRO 248 HD3 -0.63 0.32 0.19 -0.04 3.65 3.48 1jeyB1 CYS 249 H -0.36 0.49 0.40 -0.55 8.50 8.48 1jeyB1 CYS 249 HA -0.43 0.05 0.35 -0.75 4.58 3.79 1jeyB1 CYS 249 HB2 -1.90 0.21 -0.41 -0.04 2.97 0.84 1jeyB1 CYS 249 HB3 -0.62 -0.03 -0.25 -0.04 2.97 2.03 1jeyB1 ARG 250 H -0.12 0.23 0.09 -0.55 8.46 8.11 1jeyB1 ARG 250 HA -0.05 0.26 1.02 -0.75 4.34 4.81 1jeyB1 ARG 250 HB2 -0.03 0.02 0.02 -0.04 1.90 1.86 1jeyB1 ARG 250 HB3 -0.00 -0.04 -0.16 -0.04 1.80 1.56 1jeyB1 ARG 250 HG2 -0.04 0.02 -0.14 -0.04 1.67 1.48 1jeyB1 ARG 250 HG3 -0.04 -0.04 -0.21 -0.04 1.67 1.33 1jeyB1 ARG 250 HD2 -0.14 -0.20 -1.13 -0.04 3.22 1.71 1jeyB1 ARG 250 HD3 -0.11 0.05 -0.18 -0.04 3.22 2.95 1jeyB1 LEU 251 H 0.04 0.74 0.29 -0.55 8.37 8.89 1jeyB1 LEU 251 HA 0.28 0.38 0.81 -0.75 4.35 5.07 1jeyB1 LEU 251 HB2 0.16 -0.01 0.02 -0.04 1.64 1.77 1jeyB1 LEU 251 HB3 0.11 -0.05 0.15 -0.04 1.64 1.82 1jeyB1 LEU 251 HG 0.32 0.09 -0.06 -0.04 1.64 1.95 1jeyB1 LEU 251 HD13 0.25 -0.02 -0.12 -0.04 0.93 1.01 1jeyB1 LEU 251 HD23 0.15 -0.02 -0.38 -0.04 0.89 0.61 1jeyB1 THR 252 H 0.12 0.43 0.33 -0.55 8.28 8.61 1jeyB1 THR 252 HA 0.06 0.32 1.09 -0.75 4.39 5.11 1jeyB1 THR 252 HB 0.04 0.16 -0.03 -0.04 4.32 4.44 1jeyB1 THR 252 HG23 0.03 0.00 -0.19 -0.04 1.22 1.03 1jeyB1 ILE 253 H 0.06 0.63 0.15 -0.55 8.25 8.54 1jeyB1 ILE 253 HA 0.05 0.12 0.84 -0.75 4.18 4.43 1jeyB1 ILE 253 HB 0.09 -0.03 0.16 -0.04 1.89 2.07 1jeyB1 ILE 253 HG12 0.14 0.03 -0.12 -0.04 1.49 1.51 1jeyB1 ILE 253 HG13 0.13 0.01 -0.35 -0.04 1.21 0.96 1jeyB1 ILE 253 HG23 0.14 -0.01 -0.09 -0.04 0.93 0.94 1jeyB1 ILE 253 HD13 0.24 -0.00 -0.09 -0.04 0.88 0.98 1jeyB1 GLY 254 H 0.03 0.25 0.08 -0.55 8.43 8.24 1jeyB1 GLY 254 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 1jeyB1 GLY 254 HA3 0.03 0.05 0.69 -0.51 4.01 4.27 1jeyB1 SER 255 H 0.02 0.09 0.19 -0.55 8.46 8.22 1jeyB1 SER 255 HA 0.02 0.27 0.87 -0.75 4.49 4.90 1jeyB1 SER 255 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1jeyB1 SER 255 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 1jeyB1 ASN 256 H 0.02 0.04 0.12 -0.55 8.53 8.17 1jeyB1 ASN 256 HA 0.02 0.26 0.91 -0.75 4.76 5.19 1jeyB1 ASN 256 HB2 0.02 0.00 0.07 -0.04 2.88 2.94 1jeyB1 ASN 256 HB3 0.02 0.03 0.13 -0.04 2.79 2.93 1jeyB1 ASN 256 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1jeyB1 ASN 256 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 1jeyB1 LEU 257 H 0.03 0.15 -0.14 -0.55 8.37 7.86 1jeyB1 LEU 257 HA 0.03 0.18 0.97 -0.75 4.35 4.77 1jeyB1 LEU 257 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.60 1jeyB1 LEU 257 HB3 0.05 0.16 0.23 -0.04 1.64 2.04 1jeyB1 LEU 257 HG 0.06 -0.00 -0.25 -0.04 1.64 1.40 1jeyB1 LEU 257 HD13 0.04 -0.00 0.03 -0.04 0.93 0.95 1jeyB1 LEU 257 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.87 1jeyB1 SER 258 H 0.03 0.23 0.09 -0.55 8.46 8.26 1jeyB1 SER 258 HA 0.04 0.26 0.78 -0.75 4.49 4.81 1jeyB1 SER 258 HB2 0.01 0.04 -0.22 -0.04 3.95 3.74 1jeyB1 SER 258 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 1jeyB1 ILE 259 H 0.04 0.34 0.10 -0.55 8.25 8.17 1jeyB1 ILE 259 HA 0.03 0.09 0.84 -0.75 4.18 4.38 1jeyB1 ILE 259 HB 0.07 0.03 0.12 -0.04 1.89 2.06 1jeyB1 ILE 259 HG12 0.05 0.02 -0.03 -0.04 1.49 1.48 1jeyB1 ILE 259 HG13 0.06 -0.02 -0.62 -0.04 1.21 0.59 1jeyB1 ILE 259 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 1jeyB1 ILE 259 HD13 0.08 -0.01 -0.19 -0.04 0.88 0.72 1jeyB1 ARG 260 H 0.01 0.10 0.14 -0.55 8.46 8.15 1jeyB1 ARG 260 HA -0.04 0.18 0.68 -0.75 4.34 4.41 1jeyB1 ARG 260 HB2 -0.00 -0.11 0.21 -0.04 1.90 1.96 1jeyB1 ARG 260 HB3 -0.03 0.08 0.09 -0.04 1.80 1.90 1jeyB1 ARG 260 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.60 1jeyB1 ARG 260 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.64 1jeyB1 ARG 260 HD2 -0.04 0.06 0.00 -0.04 3.22 3.19 1jeyB1 ARG 260 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.15 1jeyB1 ILE 261 H -0.09 0.74 0.52 -0.55 8.25 8.88 1jeyB1 ILE 261 HA 0.02 0.07 1.03 -0.75 4.18 4.54 1jeyB1 ILE 261 HB -0.06 0.08 0.00 -0.04 1.89 1.87 1jeyB1 ILE 261 HG12 -0.12 0.06 -0.18 -0.04 1.49 1.21 1jeyB1 ILE 261 HG13 -0.19 0.01 -0.35 -0.04 1.21 0.65 1jeyB1 ILE 261 HG23 -0.00 0.02 -0.30 -0.04 0.93 0.61 1jeyB1 ILE 261 HD13 -0.27 -0.01 -0.25 -0.04 0.88 0.30 1jeyB1 ALA 262 H 0.08 0.76 0.15 -0.55 8.40 8.85 1jeyB1 ALA 262 HA -0.06 0.31 0.81 -0.75 4.34 4.64 1jeyB1 ALA 262 HB3 0.12 -0.03 -0.10 -0.04 1.41 1.36 1jeyB1 ALA 263 H 0.08 0.60 0.32 -0.55 8.40 8.85 1jeyB1 ALA 263 HA 0.10 0.33 1.23 -0.75 4.34 5.25 1jeyB1 ALA 263 HB3 0.18 -0.01 -0.02 -0.04 1.41 1.52 1jeyB1 TYR 264 H 0.25 0.66 0.41 -0.55 8.29 9.05 1jeyB1 TYR 264 HA 0.12 0.28 0.86 -0.75 4.56 5.06 1jeyB1 TYR 264 HB2 0.15 -0.05 -0.03 -0.04 3.06 3.08 1jeyB1 TYR 264 HB3 0.10 0.06 -0.03 -0.04 2.98 3.06 1jeyB1 TYR 264 HD2 0.26 0.08 -0.23 -0.04 7.15 7.22 1jeyB1 TYR 264 HE2 0.16 0.03 -0.16 -0.04 6.85 6.85 1jeyB1 LYS 265 H 0.13 0.22 0.13 -0.55 8.42 8.34 1jeyB1 LYS 265 HA 0.02 0.17 0.95 -0.75 4.32 4.71 1jeyB1 LYS 265 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 1jeyB1 LYS 265 HB3 0.00 0.08 -0.00 -0.04 1.79 1.83 1jeyB1 LYS 265 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.33 1jeyB1 LYS 265 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1jeyB1 LYS 265 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1jeyB1 LYS 265 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 1jeyB1 LYS 265 HE2 -0.10 -0.03 -0.07 -0.04 2.99 2.74 1jeyB1 LYS 265 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1jeyB1 SER 266 H 0.01 0.35 0.25 -0.55 8.46 8.53 1jeyB1 SER 266 HA 0.04 0.11 0.54 -0.75 4.49 4.42 1jeyB1 SER 266 HB2 -0.02 -0.05 -0.02 -0.04 3.95 3.82 1jeyB1 SER 266 HB3 0.00 0.01 -0.11 -0.04 3.93 3.80 1jeyB1 ILE 267 H -0.01 0.16 0.18 -0.55 8.25 8.03 1jeyB1 ILE 267 HA 0.01 0.24 0.87 -0.75 4.18 4.55 1jeyB1 ILE 267 HB -0.00 -0.09 0.03 -0.04 1.89 1.79 1jeyB1 ILE 267 HG12 0.00 -0.13 -0.25 -0.04 1.49 1.07 1jeyB1 ILE 267 HG13 0.01 0.02 -0.09 -0.04 1.21 1.11 1jeyB1 ILE 267 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1jeyB1 ILE 267 HD13 0.02 0.07 -0.11 -0.04 0.88 0.83 1jeyB1 LEU 268 H 0.01 0.29 -0.04 -0.55 8.37 8.09 1jeyB1 LEU 268 HA -0.00 0.16 0.57 -0.75 4.35 4.33 1jeyB1 LEU 268 HB2 -0.00 0.02 -0.12 -0.04 1.64 1.51 1jeyB1 LEU 268 HB3 0.01 0.00 -0.04 -0.04 1.64 1.56 1jeyB1 LEU 268 HG -0.00 0.14 -0.24 -0.04 1.64 1.50 1jeyB1 LEU 268 HD13 -0.02 -0.02 0.13 -0.04 0.93 0.97 1jeyB1 LEU 268 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1jeyB1 GLN 269 H 0.01 0.18 0.08 -0.55 8.47 8.19 1jeyB1 GLN 269 HA 0.03 -0.02 0.41 -0.75 4.36 4.03 1jeyB1 GLN 269 HB2 0.01 -0.02 0.11 -0.04 2.15 2.22 1jeyB1 GLN 269 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1jeyB1 GLN 269 HG2 0.04 0.15 -0.22 -0.04 2.40 2.33 1jeyB1 GLN 269 HG3 0.03 -0.04 0.06 -0.04 2.39 2.41 1jeyB1 GLN 269 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1jeyB1 GLN 269 HE22 0.00 0.06 -0.01 -0.04 7.69 7.70 1jeyB1 GLU 270 H 0.07 0.06 0.24 -0.55 8.60 8.43 1jeyB1 GLU 270 HA 0.02 0.10 0.60 -0.75 4.29 4.25 1jeyB1 GLU 270 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1jeyB1 GLU 270 HB3 0.18 -0.08 0.17 -0.04 1.99 2.21 1jeyB1 GLU 270 HG2 -0.26 -0.04 -0.00 -0.04 2.34 2.00 1jeyB1 GLU 270 HG3 -0.29 -0.02 -0.19 -0.04 2.34 1.80 1jeyB1 ARG 271 H 0.04 0.22 0.18 -0.55 8.46 8.35 1jeyB1 ARG 271 HA 0.21 0.12 0.86 -0.75 4.34 4.78 1jeyB1 ARG 271 HB2 0.04 0.05 -0.04 -0.04 1.90 1.91 1jeyB1 ARG 271 HB3 0.06 -0.02 0.07 -0.04 1.80 1.88 1jeyB1 ARG 271 HG2 0.05 -0.01 -0.21 -0.04 1.67 1.45 1jeyB1 ARG 271 HG3 0.05 0.12 -0.45 -0.04 1.67 1.34 1jeyB1 ARG 271 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1jeyB1 ARG 271 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 1jeyB1 VAL 272 H 0.15 0.09 0.11 -0.55 8.24 8.04 1jeyB1 VAL 272 HA 0.17 0.04 0.49 -0.75 4.13 4.07 1jeyB1 VAL 272 HB 0.06 0.02 0.05 -0.04 2.12 2.21 1jeyB1 VAL 272 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 1jeyB1 VAL 272 HG23 0.16 -0.01 0.02 -0.04 0.95 1.08 1jeyB1 LYS 273 H 0.01 0.07 0.20 -0.55 8.42 8.14 1jeyB1 LYS 273 HA -0.01 0.17 0.75 -0.75 4.32 4.46 1jeyB1 LYS 273 HB2 -0.03 -0.01 0.18 -0.04 1.87 1.97 1jeyB1 LYS 273 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 1jeyB1 LYS 273 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 1jeyB1 LYS 273 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1jeyB1 LYS 273 HD2 -0.04 0.12 -0.14 -0.04 1.69 1.60 1jeyB1 LYS 273 HD3 -0.08 -0.01 0.06 -0.04 1.68 1.61 1jeyB1 LYS 273 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 1jeyB1 LYS 273 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1jeyB1 LYS 274 H -0.05 0.01 0.10 -0.55 8.42 7.93 1jeyB1 LYS 274 HA -0.08 0.07 0.56 -0.75 4.32 4.12 1jeyB1 LYS 274 HB2 -0.09 0.03 0.15 -0.04 1.87 1.93 1jeyB1 LYS 274 HB3 -0.27 -0.03 -0.01 -0.04 1.79 1.44 1jeyB1 LYS 274 HG2 -0.13 -0.00 0.02 -0.04 1.46 1.30 1jeyB1 LYS 274 HG3 -0.17 0.09 0.04 -0.04 1.46 1.37 1jeyB1 LYS 274 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.61 1jeyB1 LYS 274 HD3 -0.04 0.06 0.01 -0.04 1.68 1.67 1jeyB1 LYS 274 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 1jeyB1 LYS 274 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1jeyB1 THR 275 H -0.09 0.12 0.18 -0.55 8.28 7.94 1jeyB1 THR 275 HA -0.08 0.14 0.69 -0.75 4.39 4.39 1jeyB1 THR 275 HB 0.03 0.00 0.03 -0.04 4.32 4.35 1jeyB1 THR 275 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1jeyB1 TRP 276 H 0.20 0.14 0.10 -0.55 7.97 7.86 1jeyB1 TRP 276 HA 0.02 0.15 0.72 -0.75 4.62 4.75 1jeyB1 TRP 276 HB2 0.01 -0.04 0.10 -0.04 3.23 3.25 1jeyB1 TRP 276 HB3 0.01 0.05 -0.07 -0.04 3.23 3.17 1jeyB1 TRP 276 HD1 0.00 -0.02 -0.00 -0.04 7.22 7.16 1jeyB1 TRP 276 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.10 1jeyB1 TRP 276 HE3 0.01 0.01 0.01 -0.04 7.59 7.58 1jeyB1 TRP 276 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.33 1jeyB1 TRP 276 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1jeyB1 TRP 276 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 1jeyB1 THR 277 H 0.23 0.20 0.10 -0.55 8.28 8.26 1jeyB1 THR 277 HA 0.10 0.11 0.74 -0.75 4.39 4.59 1jeyB1 THR 277 HB 0.10 -0.00 0.05 -0.04 4.32 4.42 1jeyB1 THR 277 HG23 0.05 0.01 -0.18 -0.04 1.22 1.07 1jeyB1 VAL 278 H 0.07 0.13 0.10 -0.55 8.24 7.99 1jeyB1 VAL 278 HA 0.05 0.09 0.51 -0.75 4.13 4.02 1jeyB1 VAL 278 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 1jeyB1 VAL 278 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1jeyB1 VAL 278 HG23 0.04 0.01 0.00 -0.04 0.95 0.96 1jeyB1 VAL 279 H 0.03 0.22 0.12 -0.55 8.24 8.07 1jeyB1 VAL 279 HA 0.03 0.22 0.77 -0.75 4.13 4.39 1jeyB1 VAL 279 HB 0.03 -0.12 -0.48 -0.04 2.12 1.51 1jeyB1 VAL 279 HG13 0.05 0.01 -0.62 -0.04 0.97 0.37 1jeyB1 VAL 279 HG23 0.04 0.05 -0.21 -0.04 0.95 0.79 1jeyB1 ASP 280 H 0.01 0.41 0.13 -0.55 8.40 8.40 1jeyB1 ASP 280 HA 0.00 0.11 0.47 -0.75 4.63 4.47 1jeyB1 ASP 280 HB2 0.01 0.15 0.08 -0.04 2.71 2.91 1jeyB1 ASP 280 HB3 0.01 -0.22 0.20 -0.04 2.70 2.65 1jeyB1 ALA 281 H -0.00 0.18 0.20 -0.55 8.40 8.23 1jeyB1 ALA 281 HA -0.00 0.16 0.34 -0.75 4.34 4.09 1jeyB1 ALA 281 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1jeyB1 LYS 282 H 0.00 -0.14 -0.50 -0.55 8.42 7.22 1jeyB1 LYS 282 HA 0.00 0.29 0.89 -0.75 4.32 4.75 1jeyB1 LYS 282 HB2 0.00 -0.11 0.09 -0.04 1.87 1.81 1jeyB1 LYS 282 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 1jeyB1 LYS 282 HG2 -0.00 0.10 -0.07 -0.04 1.46 1.44 1jeyB1 LYS 282 HG3 -0.00 -0.11 -0.17 -0.04 1.46 1.14 1jeyB1 LYS 282 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1jeyB1 LYS 282 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1jeyB1 LYS 282 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 1jeyB1 LYS 282 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1jeyB1 THR 283 H 0.01 -0.03 0.06 -0.55 8.28 7.77 1jeyB1 THR 283 HA 0.01 0.20 0.54 -0.75 4.39 4.39 1jeyB1 THR 283 HB 0.01 0.05 0.11 -0.04 4.32 4.45 1jeyB1 THR 283 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 1jeyB1 LEU 284 H 0.01 0.32 -0.23 -0.55 8.37 7.92 1jeyB1 LEU 284 HA 0.02 0.15 0.17 -0.75 4.35 3.93 1jeyB1 LEU 284 HB2 0.01 0.17 -0.16 -0.04 1.64 1.62 1jeyB1 LEU 284 HB3 0.02 -0.04 0.13 -0.04 1.64 1.72 1jeyB1 LEU 284 HG 0.01 0.06 -0.42 -0.04 1.64 1.25 1jeyB1 LEU 284 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 1jeyB1 LEU 284 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 1jeyB1 LYS 285 H 0.01 -0.11 -0.40 -0.55 8.42 7.36 1jeyB1 LYS 285 HA 0.02 0.28 0.87 -0.75 4.32 4.73 1jeyB1 LYS 285 HB2 0.01 -0.12 -0.02 -0.04 1.87 1.70 1jeyB1 LYS 285 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 1jeyB1 LYS 285 HG2 0.01 0.42 -0.18 -0.04 1.46 1.67 1jeyB1 LYS 285 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 1jeyB1 LYS 285 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 1jeyB1 LYS 285 HD3 0.02 0.15 -0.07 -0.04 1.68 1.73 1jeyB1 LYS 285 HE2 0.01 0.16 -0.00 -0.04 2.99 3.12 1jeyB1 LYS 285 HE3 0.01 -0.07 0.01 -0.04 2.99 2.89 1jeyB1 LYS 286 H 0.02 0.19 0.16 -0.55 8.42 8.24 1jeyB1 LYS 286 HA 0.02 0.24 0.67 -0.75 4.32 4.51 1jeyB1 LYS 286 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 1jeyB1 LYS 286 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 1jeyB1 LYS 286 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 1jeyB1 LYS 286 HG3 0.03 0.11 0.06 -0.04 1.46 1.62 1jeyB1 LYS 286 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1jeyB1 LYS 286 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1jeyB1 LYS 286 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1jeyB1 LYS 286 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1jeyB1 GLU 287 H 0.01 0.06 0.05 -0.55 8.60 8.18 1jeyB1 GLU 287 HA 0.01 0.16 0.40 -0.75 4.29 4.11 1jeyB1 GLU 287 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1jeyB1 GLU 287 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 1jeyB1 GLU 287 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1jeyB1 GLU 287 HG3 0.01 0.05 0.06 -0.04 2.34 2.43 1jeyB1 ASP 288 H 0.01 0.00 -0.58 -0.55 8.40 7.28 1jeyB1 ASP 288 HA 0.01 0.09 0.38 -0.75 4.63 4.35 1jeyB1 ASP 288 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 1jeyB1 ASP 288 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1jeyB1 ILE 289 H 0.01 0.52 -0.44 -0.55 8.25 7.79 1jeyB1 ILE 289 HA 0.01 0.12 0.94 -0.75 4.18 4.49 1jeyB1 ILE 289 HB 0.01 0.16 0.05 -0.04 1.89 2.08 1jeyB1 ILE 289 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.22 1jeyB1 ILE 289 HG13 0.01 0.01 -0.33 -0.04 1.21 0.86 1jeyB1 ILE 289 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1jeyB1 ILE 289 HD13 0.01 0.04 -0.26 -0.04 0.88 0.62 1jeyB1 GLN 290 H 0.00 0.23 0.14 -0.55 8.47 8.30 1jeyB1 GLN 290 HA 0.01 0.12 0.69 -0.75 4.36 4.42 1jeyB1 GLN 290 HB2 0.01 0.13 -0.27 -0.04 2.15 1.97 1jeyB1 GLN 290 HB3 0.00 -0.04 -0.04 -0.04 2.02 1.90 1jeyB1 GLN 290 HG2 0.00 0.02 -0.23 -0.04 2.40 2.15 1jeyB1 GLN 290 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 1jeyB1 GLN 290 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 1jeyB1 GLN 290 HE22 0.01 -0.01 -0.17 -0.04 7.69 7.48 1jeyB1 LYS 291 H 0.00 0.21 0.13 -0.55 8.42 8.21 1jeyB1 LYS 291 HA -0.01 0.18 1.00 -0.75 4.32 4.75 1jeyB1 LYS 291 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 1jeyB1 LYS 291 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 1jeyB1 LYS 291 HG2 -0.00 0.05 -0.10 -0.04 1.46 1.36 1jeyB1 LYS 291 HG3 0.00 -0.03 -0.18 -0.04 1.46 1.21 1jeyB1 LYS 291 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 1jeyB1 LYS 291 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 1jeyB1 LYS 291 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1jeyB1 LYS 291 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1jeyB1 GLU 292 H -0.01 0.24 0.11 -0.55 8.60 8.39 1jeyB1 GLU 292 HA -0.01 0.17 0.95 -0.75 4.29 4.66 1jeyB1 GLU 292 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 1jeyB1 GLU 292 HB3 -0.01 -0.00 -0.06 -0.04 1.99 1.88 1jeyB1 GLU 292 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 1jeyB1 GLU 292 HG3 0.00 -0.00 -0.26 -0.04 2.34 2.04 1jeyB1 THR 293 H -0.03 0.21 0.07 -0.55 8.28 7.98 1jeyB1 THR 293 HA -0.12 0.12 0.80 -0.75 4.39 4.43 1jeyB1 THR 293 HB -0.09 0.00 0.02 -0.04 4.32 4.21 1jeyB1 THR 293 HG23 -0.02 -0.00 0.11 -0.04 1.22 1.27 1jeyB1 VAL 294 H -0.16 0.18 0.17 -0.55 8.24 7.88 1jeyB1 VAL 294 HA -0.06 0.16 0.82 -0.75 4.13 4.29 1jeyB1 VAL 294 HB -0.06 0.01 -0.02 -0.04 2.12 2.02 1jeyB1 VAL 294 HG13 0.04 0.01 0.07 -0.04 0.97 1.05 1jeyB1 VAL 294 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.81 1jeyB1 TYR 295 H 0.19 0.20 0.22 -0.55 8.29 8.35 1jeyB1 TYR 295 HA -0.00 0.21 0.99 -0.75 4.56 5.00 1jeyB1 TYR 295 HB2 -0.00 0.01 0.02 -0.04 3.06 3.04 1jeyB1 TYR 295 HB3 -0.01 0.04 -0.02 -0.04 2.98 2.95 1jeyB1 TYR 295 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 1jeyB1 TYR 295 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 1jeyB1 CYS 296 H 0.08 0.26 0.14 -0.55 8.50 8.42 1jeyB1 CYS 296 HA 0.05 0.30 0.78 -0.75 4.58 4.96 1jeyB1 CYS 296 HB2 0.02 0.00 -0.39 -0.04 2.97 2.56 1jeyB1 CYS 296 HB3 0.02 -0.05 -0.45 -0.04 2.97 2.45 1jeyB1 LEU 297 H 0.02 0.52 0.19 -0.55 8.37 8.56 1jeyB1 LEU 297 HA 0.02 -0.04 0.50 -0.75 4.35 4.08 1jeyB1 LEU 297 HB2 0.01 0.11 0.20 -0.04 1.64 1.93 1jeyB1 LEU 297 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 1jeyB1 LEU 297 HG 0.02 0.19 0.17 -0.04 1.64 1.98 1jeyB1 LEU 297 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 1jeyB1 LEU 297 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1jeyB1 ASN 298 H 0.02 0.12 0.24 -0.55 8.53 8.37 1jeyB1 ASN 298 HA 0.01 0.02 0.28 -0.75 4.76 4.32 1jeyB1 ASN 298 HB2 0.02 0.02 0.16 -0.04 2.88 3.04 1jeyB1 ASN 298 HB3 0.01 -0.06 0.07 -0.04 2.79 2.77 1jeyB1 ASN 298 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.94 1jeyB1 ASN 298 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1jeyB1 ASP 299 H 0.01 -0.07 -0.29 -0.55 8.40 7.50 1jeyB1 ASP 299 HA 0.01 -0.00 0.36 -0.75 4.63 4.24 1jeyB1 ASP 299 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1jeyB1 ASP 299 HB3 0.01 0.13 -0.05 -0.04 2.70 2.74 1jeyB1 ASP 300 H 0.01 -0.01 0.10 -0.55 8.40 7.95 1jeyB1 ASP 300 HA 0.00 0.07 0.31 -0.75 4.63 4.26 1jeyB1 ASP 300 HB2 0.00 -0.02 0.13 -0.04 2.71 2.79 1jeyB1 ASP 300 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1jeyB1 ASP 301 H 0.00 0.05 0.13 -0.55 8.40 8.04 1jeyB1 ASP 301 HA 0.00 -0.02 0.32 -0.75 4.63 4.18 1jeyB1 ASP 301 HB2 0.01 0.27 0.16 -0.04 2.71 3.10 1jeyB1 ASP 301 HB3 0.01 -0.03 0.14 -0.04 2.70 2.77 1jeyB1 GLU 302 H 0.00 -0.01 -0.01 -0.55 8.60 8.04 1jeyB1 GLU 302 HA 0.01 0.31 0.26 -0.75 4.29 4.12 1jeyB1 GLU 302 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1jeyB1 GLU 302 HB3 0.00 -0.07 0.15 -0.04 1.99 2.03 1jeyB1 GLU 302 HG2 0.01 -0.05 -0.18 -0.04 2.34 2.07 1jeyB1 GLU 302 HG3 0.01 0.08 -0.17 -0.04 2.34 2.22 1jeyB1 THR 303 H 0.01 0.39 0.48 -0.55 8.28 8.62 1jeyB1 THR 303 HA 0.01 0.05 0.76 -0.75 4.39 4.45 1jeyB1 THR 303 HB 0.01 -0.05 0.21 -0.04 4.32 4.45 1jeyB1 THR 303 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 1jeyB1 GLU 304 H 0.02 0.07 0.18 -0.55 8.60 8.32 1jeyB1 GLU 304 HA 0.04 0.24 0.62 -0.75 4.29 4.43 1jeyB1 GLU 304 HB2 0.02 -0.01 0.10 -0.04 2.09 2.17 1jeyB1 GLU 304 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1jeyB1 GLU 304 HG2 0.06 0.01 0.10 -0.04 2.34 2.46 1jeyB1 GLU 304 HG3 0.05 0.01 0.11 -0.04 2.34 2.47 1jeyB1 VAL 305 H 0.08 0.51 0.35 -0.55 8.24 8.63 1jeyB1 VAL 305 HA 0.02 0.11 0.74 -0.75 4.13 4.24 1jeyB1 VAL 305 HB 0.05 -0.05 -0.16 -0.04 2.12 1.92 1jeyB1 VAL 305 HG13 -0.02 0.04 -0.15 -0.04 0.97 0.80 1jeyB1 VAL 305 HG23 0.03 0.02 -0.32 -0.04 0.95 0.64 1jeyB1 LEU 306 H 0.00 0.16 0.10 -0.55 8.37 8.09 1jeyB1 LEU 306 HA 0.03 0.15 0.72 -0.75 4.35 4.50 1jeyB1 LEU 306 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 1jeyB1 LEU 306 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1jeyB1 LEU 306 HG 0.01 0.01 -0.03 -0.04 1.64 1.58 1jeyB1 LEU 306 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1jeyB1 LEU 306 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1jeyB1 LYS 307 H -0.00 0.20 0.19 -0.55 8.42 8.26 1jeyB1 LYS 307 HA -0.19 0.10 0.37 -0.75 4.32 3.84 1jeyB1 LYS 307 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1jeyB1 LYS 307 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.81 1jeyB1 LYS 307 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.33 1jeyB1 LYS 307 HG3 -0.09 0.03 0.11 -0.04 1.46 1.46 1jeyB1 LYS 307 HD2 0.01 0.02 0.04 -0.04 1.69 1.73 1jeyB1 LYS 307 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1jeyB1 LYS 307 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1jeyB1 LYS 307 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 1jeyB1 GLU 308 H -0.03 -0.01 -0.59 -0.55 8.60 7.43 1jeyB1 GLU 308 HA -0.04 0.16 0.58 -0.75 4.29 4.24 1jeyB1 GLU 308 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.03 1jeyB1 GLU 308 HB3 -0.02 0.03 0.17 -0.04 1.99 2.13 1jeyB1 GLU 308 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.30 1jeyB1 GLU 308 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.19 1jeyB1 ASP 309 H -0.07 0.33 -0.47 -0.55 8.40 7.65 1jeyB1 ASP 309 HA -0.03 0.17 0.77 -0.75 4.63 4.79 1jeyB1 ASP 309 HB2 -0.03 0.03 0.02 -0.04 2.71 2.69 1jeyB1 ASP 309 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.73 1jeyB1 ILE 310 H -0.10 0.25 -0.00 -0.55 8.25 7.85 1jeyB1 ILE 310 HA -0.08 0.17 0.96 -0.75 4.18 4.47 1jeyB1 ILE 310 HB -0.26 0.01 0.09 -0.04 1.89 1.69 1jeyB1 ILE 310 HG12 -0.13 0.05 -0.14 -0.04 1.49 1.23 1jeyB1 ILE 310 HG13 -0.18 -0.05 -0.33 -0.04 1.21 0.62 1jeyB1 ILE 310 HG23 -0.18 -0.00 -0.15 -0.04 0.93 0.55 1jeyB1 ILE 310 HD13 -0.58 -0.01 -0.13 -0.04 0.88 0.11 1jeyB1 ILE 311 H -0.06 0.19 0.14 -0.55 8.25 7.97 1jeyB1 ILE 311 HA -0.05 0.18 0.90 -0.75 4.18 4.46 1jeyB1 ILE 311 HB -0.02 -0.07 0.09 -0.04 1.89 1.85 1jeyB1 ILE 311 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.41 1jeyB1 ILE 311 HG13 -0.03 0.03 -0.37 -0.04 1.21 0.80 1jeyB1 ILE 311 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1jeyB1 ILE 311 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 1jeyB1 GLN 312 H -0.05 0.04 0.13 -0.55 8.47 8.05 1jeyB1 GLN 312 HA -0.12 0.19 0.79 -0.75 4.36 4.46 1jeyB1 GLN 312 HB2 -0.10 -0.00 0.08 -0.04 2.15 2.09 1jeyB1 GLN 312 HB3 -0.07 -0.17 0.14 -0.04 2.02 1.88 1jeyB1 GLN 312 HG2 -0.24 0.27 -0.16 -0.04 2.40 2.22 1jeyB1 GLN 312 HG3 -0.39 -0.02 0.12 -0.04 2.39 2.07 1jeyB1 GLN 312 HE21 0.05 -0.04 -0.08 -0.04 6.97 6.85 1jeyB1 GLN 312 HE22 0.04 0.27 -0.16 -0.04 7.69 7.80 1jeyB1 GLY 313 H -0.29 0.30 0.23 -0.55 8.43 8.12 1jeyB1 GLY 313 HA2 -0.01 0.06 0.72 -0.51 4.01 4.27 1jeyB1 GLY 313 HA3 -0.06 0.01 0.16 -0.51 4.01 3.61 1jeyB1 PHE 314 H 0.17 0.50 0.23 -0.55 8.34 8.68 1jeyB1 PHE 314 HA 0.07 0.16 0.85 -0.75 4.62 4.94 1jeyB1 PHE 314 HB2 0.12 0.01 -0.03 -0.04 3.15 3.21 1jeyB1 PHE 314 HB3 0.10 0.06 0.08 -0.04 3.06 3.26 1jeyB1 PHE 314 HD2 0.19 0.00 -0.03 -0.04 7.28 7.40 1jeyB1 PHE 314 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 1jeyB1 PHE 314 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.21 1jeyB1 ARG 315 H 0.23 0.17 0.18 -0.55 8.46 8.49 1jeyB1 ARG 315 HA 0.12 0.31 0.95 -0.75 4.34 4.98 1jeyB1 ARG 315 HB2 0.08 -0.06 0.10 -0.04 1.90 1.99 1jeyB1 ARG 315 HB3 0.06 0.20 0.01 -0.04 1.80 2.04 1jeyB1 ARG 315 HG2 0.06 0.02 -0.11 -0.04 1.67 1.60 1jeyB1 ARG 315 HG3 0.07 -0.07 -0.03 -0.04 1.67 1.61 1jeyB1 ARG 315 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1jeyB1 ARG 315 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 1jeyB1 TYR 316 H 0.17 0.71 -0.06 -0.55 8.29 8.55 1jeyB1 TYR 316 HA 0.02 0.13 0.68 -0.75 4.56 4.64 1jeyB1 TYR 316 HB2 0.02 0.04 -0.14 -0.04 3.06 2.94 1jeyB1 TYR 316 HB3 0.01 -0.07 0.10 -0.04 2.98 2.98 1jeyB1 TYR 316 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.07 1jeyB1 TYR 316 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1jeyB1 GLY 317 H -0.13 0.19 -0.05 -0.55 8.43 7.89 1jeyB1 GLY 317 HA2 -0.07 0.06 0.33 -0.51 4.01 3.82 1jeyB1 GLY 317 HA3 -0.07 0.00 0.49 -0.51 4.01 3.92 1jeyB1 SER 318 H 0.03 0.11 0.26 -0.55 8.46 8.31 1jeyB1 SER 318 HA 0.03 0.13 0.55 -0.75 4.49 4.44 1jeyB1 SER 318 HB2 0.02 0.01 0.10 -0.04 3.95 4.03 1jeyB1 SER 318 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 1jeyB1 ASP 319 H 0.10 0.43 -0.05 -0.55 8.40 8.33 1jeyB1 ASP 319 HA 0.06 0.08 0.58 -0.75 4.63 4.58 1jeyB1 ASP 319 HB2 0.19 0.13 0.12 -0.04 2.71 3.10 1jeyB1 ASP 319 HB3 0.07 0.03 -0.06 -0.04 2.70 2.70 1jeyB1 ILE 320 H 0.05 0.22 0.18 -0.55 8.25 8.14 1jeyB1 ILE 320 HA 0.08 0.22 0.86 -0.75 4.18 4.58 1jeyB1 ILE 320 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 1jeyB1 ILE 320 HG12 0.04 0.06 -0.15 -0.04 1.49 1.40 1jeyB1 ILE 320 HG13 0.04 0.06 -0.25 -0.04 1.21 1.01 1jeyB1 ILE 320 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.73 1jeyB1 ILE 320 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1jeyB1 VAL 321 H 0.11 0.87 0.24 -0.55 8.24 8.91 1jeyB1 VAL 321 HA 0.04 0.27 1.13 -0.75 4.13 4.81 1jeyB1 VAL 321 HB 0.12 -0.04 0.04 -0.04 2.12 2.20 1jeyB1 VAL 321 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.74 1jeyB1 VAL 321 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 1jeyB1 PRO 322 HA 0.07 0.13 0.65 -0.51 4.44 4.78 1jeyB1 PRO 322 HB2 0.06 -0.03 0.02 -0.04 2.28 2.28 1jeyB1 PRO 322 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1jeyB1 PRO 322 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 1jeyB1 PRO 322 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1jeyB1 PRO 322 HD2 0.02 0.16 0.27 -0.04 3.68 4.10 1jeyB1 PRO 322 HD3 0.03 0.12 -0.02 -0.04 3.65 3.73 1jeyB1 PHE 323 H 0.18 0.51 0.10 -0.55 8.34 8.57 1jeyB1 PHE 323 HA 0.08 0.04 0.65 -0.75 4.62 4.64 1jeyB1 PHE 323 HB2 0.25 0.11 -0.29 -0.04 3.15 3.18 1jeyB1 PHE 323 HB3 0.49 -0.03 0.03 -0.04 3.06 3.51 1jeyB1 PHE 323 HD2 0.04 -0.03 -0.01 -0.04 7.28 7.24 1jeyB1 PHE 323 HE2 -0.02 -0.00 -0.15 -0.04 7.38 7.16 1jeyB1 PHE 323 HZ 0.00 0.04 -0.15 -0.04 7.32 7.17 1jeyB1 SER 324 H 0.17 0.11 0.09 -0.55 8.46 8.29 1jeyB1 SER 324 HA -0.01 0.11 0.53 -0.75 4.49 4.36 1jeyB1 SER 324 HB2 -0.01 -0.03 0.20 -0.04 3.95 4.07 1jeyB1 SER 324 HB3 0.03 0.13 0.16 -0.04 3.93 4.21 1jeyB1 LYS 325 H -0.05 0.18 0.21 -0.55 8.42 8.21 1jeyB1 LYS 325 HA -0.12 0.18 0.46 -0.75 4.32 4.09 1jeyB1 LYS 325 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 1jeyB1 LYS 325 HB3 -0.04 0.08 0.05 -0.04 1.79 1.84 1jeyB1 LYS 325 HG2 -0.02 0.07 0.04 -0.04 1.46 1.51 1jeyB1 LYS 325 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.41 1jeyB1 LYS 325 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 1jeyB1 LYS 325 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1jeyB1 LYS 325 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1jeyB1 LYS 325 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 1jeyB1 VAL 326 H -0.05 -0.00 -0.19 -0.55 8.24 7.45 1jeyB1 VAL 326 HA -0.04 0.19 0.47 -0.75 4.13 4.00 1jeyB1 VAL 326 HB -0.01 -0.09 0.09 -0.04 2.12 2.06 1jeyB1 VAL 326 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 1jeyB1 VAL 326 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1jeyB1 ASP 327 H -0.05 0.01 -0.16 -0.55 8.40 7.67 1jeyB1 ASP 327 HA 0.04 0.11 0.40 -0.75 4.63 4.43 1jeyB1 ASP 327 HB2 0.11 0.02 0.07 -0.04 2.71 2.87 1jeyB1 ASP 327 HB3 0.39 0.07 -0.02 -0.04 2.70 3.10 1jeyB1 GLU 328 H -0.47 0.46 -0.26 -0.55 8.60 7.79 1jeyB1 GLU 328 HA -0.59 0.03 0.35 -0.75 4.29 3.34 1jeyB1 GLU 328 HB2 -1.19 0.03 -0.02 -0.04 2.09 0.87 1jeyB1 GLU 328 HB3 -0.35 0.00 0.05 -0.04 1.99 1.65 1jeyB1 GLU 328 HG2 -0.14 0.04 -0.26 -0.04 2.34 1.94 1jeyB1 GLU 328 HG3 -0.22 -0.03 -0.01 -0.04 2.34 2.04 1jeyB1 GLU 329 H -0.12 0.20 -0.63 -0.55 8.60 7.50 1jeyB1 GLU 329 HA -0.04 0.05 0.42 -0.75 4.29 3.97 1jeyB1 GLU 329 HB2 -0.04 0.08 0.18 -0.04 2.09 2.26 1jeyB1 GLU 329 HB3 -0.04 0.21 0.19 -0.04 1.99 2.31 1jeyB1 GLU 329 HG2 -0.02 -0.08 0.00 -0.04 2.34 2.20 1jeyB1 GLU 329 HG3 -0.02 0.02 -0.22 -0.04 2.34 2.08 1jeyB1 GLN 330 H -0.01 0.22 -0.30 -0.55 8.47 7.83 1jeyB1 GLN 330 HA -0.00 0.21 0.79 -0.75 4.36 4.60 1jeyB1 GLN 330 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1jeyB1 GLN 330 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1jeyB1 GLN 330 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.32 1jeyB1 GLN 330 HG3 -0.01 0.02 -0.08 -0.04 2.39 2.29 1jeyB1 GLN 330 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1jeyB1 GLN 330 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1jeyB1 MET 331 H 0.07 0.37 0.04 -0.55 8.47 8.40 1jeyB1 MET 331 HA 0.05 0.09 0.57 -0.75 4.52 4.47 1jeyB1 MET 331 HB2 0.32 0.01 0.04 -0.04 2.15 2.48 1jeyB1 MET 331 HB3 0.14 -0.04 0.03 -0.04 2.03 2.12 1jeyB1 MET 331 HG2 0.07 -0.00 -0.00 -0.04 2.63 2.65 1jeyB1 MET 331 HG3 0.13 0.01 0.01 -0.04 2.56 2.67 1jeyB1 MET 331 HE3 0.28 0.01 -0.05 -0.04 2.10 2.31 1jeyB1 LYS 332 H 0.03 0.11 -0.46 -0.55 8.42 7.55 1jeyB1 LYS 332 HA 0.07 -0.12 0.34 -0.75 4.32 3.86 1jeyB1 LYS 332 HB2 -0.00 0.38 0.19 -0.04 1.87 2.40 1jeyB1 LYS 332 HB3 0.00 0.10 -0.07 -0.04 1.79 1.78 1jeyB1 LYS 332 HG2 0.05 0.29 -0.26 -0.04 1.46 1.49 1jeyB1 LYS 332 HG3 0.04 -0.15 0.04 -0.04 1.46 1.36 1jeyB1 LYS 332 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 1jeyB1 LYS 332 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1jeyB1 LYS 332 HE2 0.04 0.10 0.01 -0.04 2.99 3.11 1jeyB1 LYS 332 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 1jeyB1 TYR 333 H 0.16 0.01 0.15 -0.55 8.29 8.05 1jeyB1 TYR 333 HA -0.01 0.05 0.45 -0.75 4.56 4.30 1jeyB1 TYR 333 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.10 1jeyB1 TYR 333 HB3 -0.02 -0.04 0.14 -0.04 2.98 3.02 1jeyB1 TYR 333 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.96 1jeyB1 TYR 333 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 1jeyB1 LYS 334 H -0.56 0.17 0.21 -0.55 8.42 7.68 1jeyB1 LYS 334 HA -0.24 0.17 0.89 -0.75 4.32 4.39 1jeyB1 LYS 334 HB2 -0.18 -0.07 0.07 -0.04 1.87 1.65 1jeyB1 LYS 334 HB3 -0.13 0.02 0.02 -0.04 1.79 1.66 1jeyB1 LYS 334 HG2 -0.07 0.05 -0.23 -0.04 1.46 1.17 1jeyB1 LYS 334 HG3 -0.09 0.35 -0.32 -0.04 1.46 1.36 1jeyB1 LYS 334 HD2 -0.06 -0.06 -0.02 -0.04 1.69 1.52 1jeyB1 LYS 334 HD3 -0.05 -0.07 -0.02 -0.04 1.68 1.50 1jeyB1 LYS 334 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1jeyB1 LYS 334 HE3 -0.02 0.12 0.04 -0.04 2.99 3.09 1jeyB1 SER 335 H -0.15 0.27 0.12 -0.55 8.46 8.15 1jeyB1 SER 335 HA -0.19 0.16 0.87 -0.75 4.49 4.57 1jeyB1 SER 335 HB2 0.06 -0.11 0.07 -0.04 3.95 3.92 1jeyB1 SER 335 HB3 0.17 0.03 -0.04 -0.04 3.93 4.05 1jeyB1 GLU 336 H -0.02 0.12 0.13 -0.55 8.60 8.28 1jeyB1 GLU 336 HA -0.03 0.07 0.42 -0.75 4.29 3.99 1jeyB1 GLU 336 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 1jeyB1 GLU 336 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 1jeyB1 GLU 336 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1jeyB1 GLU 336 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 1jeyB1 GLY 337 H 0.01 0.09 -0.16 -0.55 8.43 7.83 1jeyB1 GLY 337 HA2 0.01 -0.01 0.00 -0.51 4.01 3.50 1jeyB1 GLY 337 HA3 -0.01 0.14 0.84 -0.51 4.01 4.48 1jeyB1 LYS 338 H -0.01 -0.02 0.00 -0.55 8.42 7.84 1jeyB1 LYS 338 HA 0.07 0.30 0.14 -0.75 4.32 4.08 1jeyB1 LYS 338 HB2 -0.04 -0.14 0.19 -0.04 1.87 1.84 1jeyB1 LYS 338 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.64 1jeyB1 LYS 338 HG2 -0.10 -0.07 0.07 -0.04 1.46 1.31 1jeyB1 LYS 338 HG3 0.19 0.50 0.24 -0.04 1.46 2.34 1jeyB1 LYS 338 HD2 -0.15 -0.12 0.14 -0.04 1.69 1.51 1jeyB1 LYS 338 HD3 -0.28 -0.09 0.07 -0.04 1.68 1.33 1jeyB1 LYS 338 HE2 -1.24 0.35 0.18 -0.04 2.99 2.25 1jeyB1 LYS 338 HE3 -0.19 0.04 0.14 -0.04 2.99 2.94 1jeyB1 CYS 339 H 0.22 0.44 0.28 -0.55 8.50 8.89 1jeyB1 CYS 339 HA 0.09 -0.01 0.36 -0.75 4.58 4.27 1jeyB1 CYS 339 HB2 0.06 -0.11 0.14 -0.04 2.97 3.01 1jeyB1 CYS 339 HB3 0.04 0.39 -0.21 -0.04 2.97 3.15 1jeyB1 PHE 340 H 0.19 0.20 0.01 -0.55 8.34 8.19 1jeyB1 PHE 340 HA 0.15 0.25 0.66 -0.75 4.62 4.92 1jeyB1 PHE 340 HB2 0.31 0.00 -0.28 -0.04 3.15 3.14 1jeyB1 PHE 340 HB3 0.11 -0.03 0.09 -0.04 3.06 3.19 1jeyB1 PHE 340 HD2 0.22 -0.01 -0.06 -0.04 7.28 7.39 1jeyB1 PHE 340 HE2 -0.40 -0.02 -0.19 -0.04 7.38 6.74 1jeyB1 PHE 340 HZ 0.01 0.00 -0.22 -0.04 7.32 7.07 1jeyB1 SER 341 H -0.04 0.49 0.23 -0.55 8.46 8.59 1jeyB1 SER 341 HA 0.03 0.14 1.13 -0.75 4.49 5.03 1jeyB1 SER 341 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.97 1jeyB1 SER 341 HB3 -0.00 0.11 0.06 -0.04 3.93 4.06 1jeyB1 VAL 342 H -0.02 0.71 0.40 -0.55 8.24 8.77 1jeyB1 VAL 342 HA -0.18 0.05 0.58 -0.75 4.13 3.82 1jeyB1 VAL 342 HB -0.08 -0.00 0.24 -0.04 2.12 2.24 1jeyB1 VAL 342 HG13 -0.66 0.00 -0.11 -0.04 0.97 0.16 1jeyB1 VAL 342 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1jeyB1 LEU 343 H -0.19 0.68 0.55 -0.55 8.37 8.87 1jeyB1 LEU 343 HA -0.07 0.11 0.83 -0.75 4.35 4.46 1jeyB1 LEU 343 HB2 -0.09 0.09 0.11 -0.04 1.64 1.71 1jeyB1 LEU 343 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 1jeyB1 LEU 343 HG -0.08 0.03 0.03 -0.04 1.64 1.57 1jeyB1 LEU 343 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1jeyB1 LEU 343 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.74 1jeyB1 GLY 344 H -0.30 0.28 0.38 -0.55 8.43 8.24 1jeyB1 GLY 344 HA2 -0.18 0.04 0.34 -0.51 4.01 3.70 1jeyB1 GLY 344 HA3 -0.08 0.12 0.48 -0.51 4.01 4.01 1jeyB1 PHE 345 H 0.15 0.26 0.24 -0.55 8.34 8.43 1jeyB1 PHE 345 HA 0.03 0.23 1.16 -0.75 4.62 5.28 1jeyB1 PHE 345 HB2 0.03 -0.04 0.03 -0.04 3.15 3.13 1jeyB1 PHE 345 HB3 0.04 0.10 0.04 -0.04 3.06 3.20 1jeyB1 PHE 345 HD2 0.04 0.02 -0.16 -0.04 7.28 7.14 1jeyB1 PHE 345 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.28 1jeyB1 PHE 345 HZ 0.05 -0.00 -0.09 -0.04 7.32 7.23 1jeyB1 CYS 346 H 0.16 0.60 0.33 -0.55 8.50 9.05 1jeyB1 CYS 346 HA 0.09 0.14 0.80 -0.75 4.58 4.86 1jeyB1 CYS 346 HB2 0.04 -0.06 0.12 -0.04 2.97 3.03 1jeyB1 CYS 346 HB3 0.05 0.02 -0.22 -0.04 2.97 2.78 1jeyB1 LYS 347 H 0.05 0.11 0.18 -0.55 8.42 8.20 1jeyB1 LYS 347 HA 0.04 0.30 0.66 -0.75 4.32 4.57 1jeyB1 LYS 347 HB2 0.03 -0.06 0.17 -0.04 1.87 1.96 1jeyB1 LYS 347 HB3 0.02 -0.09 0.12 -0.04 1.79 1.80 1jeyB1 LYS 347 HG2 0.02 0.17 0.13 -0.04 1.46 1.74 1jeyB1 LYS 347 HG3 0.03 -0.03 0.12 -0.04 1.46 1.54 1jeyB1 LYS 347 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 1jeyB1 LYS 347 HD3 0.02 -0.03 0.06 -0.04 1.68 1.68 1jeyB1 LYS 347 HE2 0.02 0.07 0.05 -0.04 2.99 3.09 1jeyB1 LYS 347 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1jeyB1 SER 348 H 0.03 0.58 0.30 -0.55 8.46 8.83 1jeyB1 SER 348 HA 0.04 0.08 0.30 -0.75 4.49 4.16 1jeyB1 SER 348 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1jeyB1 SER 348 HB3 0.03 0.07 -0.10 -0.04 3.93 3.89 1jeyB1 SER 349 H 0.01 0.09 -0.22 -0.55 8.46 7.79 1jeyB1 SER 349 HA -0.01 0.10 0.31 -0.75 4.49 4.14 1jeyB1 SER 349 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 1jeyB1 SER 349 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1jeyB1 GLN 350 H 0.02 0.32 -0.52 -0.55 8.47 7.75 1jeyB1 GLN 350 HA 0.02 0.07 0.43 -0.75 4.36 4.12 1jeyB1 GLN 350 HB2 0.02 0.11 -0.03 -0.04 2.15 2.21 1jeyB1 GLN 350 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1jeyB1 GLN 350 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 1jeyB1 GLN 350 HG3 0.02 -0.07 0.02 -0.04 2.39 2.32 1jeyB1 GLN 350 HE21 0.02 0.01 0.04 -0.04 6.97 6.99 1jeyB1 GLN 350 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 1jeyB1 VAL 351 H 0.03 0.57 -0.61 -0.55 8.24 7.68 1jeyB1 VAL 351 HA 0.07 0.13 0.88 -0.75 4.13 4.45 1jeyB1 VAL 351 HB 0.06 0.08 0.10 -0.04 2.12 2.32 1jeyB1 VAL 351 HG13 0.19 -0.02 -0.21 -0.04 0.97 0.88 1jeyB1 VAL 351 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.69 1jeyB1 GLN 352 H 0.16 0.18 0.00 -0.55 8.47 8.26 1jeyB1 GLN 352 HA -0.07 0.18 0.78 -0.75 4.36 4.49 1jeyB1 GLN 352 HB2 0.14 -0.01 0.06 -0.04 2.15 2.31 1jeyB1 GLN 352 HB3 -0.09 -0.07 0.04 -0.04 2.02 1.85 1jeyB1 GLN 352 HG2 0.00 0.07 -0.06 -0.04 2.40 2.37 1jeyB1 GLN 352 HG3 0.09 0.05 -0.13 -0.04 2.39 2.35 1jeyB1 GLN 352 HE21 0.13 -0.02 -0.02 -0.04 6.97 7.02 1jeyB1 GLN 352 HE22 0.16 0.05 -0.03 -0.04 7.69 7.83 1jeyB1 ARG 353 H -0.31 0.20 0.16 -0.55 8.46 7.95 1jeyB1 ARG 353 HA -1.78 0.11 0.30 -0.75 4.34 2.21 1jeyB1 ARG 353 HB2 -0.94 0.05 0.09 -0.04 1.90 1.06 1jeyB1 ARG 353 HB3 -0.49 0.02 0.15 -0.04 1.80 1.44 1jeyB1 ARG 353 HG2 -0.27 -0.05 0.01 -0.04 1.67 1.31 1jeyB1 ARG 353 HG3 -0.35 0.07 -0.48 -0.04 1.67 0.87 1jeyB1 ARG 353 HD2 -0.20 0.00 -0.01 -0.04 3.22 2.97 1jeyB1 ARG 353 HD3 -0.17 0.01 -0.05 -0.04 3.22 2.97 1jeyB1 ARG 354 H -0.31 0.04 -0.31 -0.55 8.46 7.32 1jeyB1 ARG 354 HA -0.25 0.10 0.40 -0.75 4.34 3.83 1jeyB1 ARG 354 HB2 -0.34 0.04 0.11 -0.04 1.90 1.68 1jeyB1 ARG 354 HB3 -0.28 -0.05 0.07 -0.04 1.80 1.50 1jeyB1 ARG 354 HG2 -0.51 -0.08 -0.10 -0.04 1.67 0.94 1jeyB1 ARG 354 HG3 -1.12 0.06 -0.25 -0.04 1.67 0.33 1jeyB1 ARG 354 HD2 -0.33 0.02 -0.01 -0.04 3.22 2.86 1jeyB1 ARG 354 HD3 -0.25 -0.03 -0.01 -0.04 3.22 2.88 1jeyB1 PHE 355 H -0.09 0.46 -0.50 -0.55 8.34 7.65 1jeyB1 PHE 355 HA -0.01 0.19 0.82 -0.75 4.62 4.87 1jeyB1 PHE 355 HB2 0.01 0.13 0.08 -0.04 3.15 3.32 1jeyB1 PHE 355 HB3 0.02 -0.04 0.13 -0.04 3.06 3.13 1jeyB1 PHE 355 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.23 1jeyB1 PHE 355 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 1jeyB1 PHE 355 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 1jeyB1 PHE 356 H 0.08 0.47 -0.16 -0.55 8.34 8.17 1jeyB1 PHE 356 HA -0.01 0.06 0.45 -0.75 4.62 4.37 1jeyB1 PHE 356 HB2 -0.02 0.06 0.14 -0.04 3.15 3.29 1jeyB1 PHE 356 HB3 -0.03 0.02 0.00 -0.04 3.06 3.01 1jeyB1 PHE 356 HD2 0.00 -0.01 -0.08 -0.04 7.28 7.16 1jeyB1 PHE 356 HE2 0.02 -0.02 -0.13 -0.04 7.38 7.21 1jeyB1 PHE 356 HZ -0.10 -0.01 -0.08 -0.04 7.32 7.09 1jeyB1 MET 357 H -0.01 0.60 0.32 -0.55 8.47 8.82 1jeyB1 MET 357 HA 0.04 0.19 0.87 -0.75 4.52 4.87 1jeyB1 MET 357 HB2 -0.05 -0.02 -0.32 -0.04 2.15 1.72 1jeyB1 MET 357 HB3 -0.00 -0.15 0.03 -0.04 2.03 1.86 1jeyB1 MET 357 HG2 0.08 0.30 -0.51 -0.04 2.63 2.46 1jeyB1 MET 357 HG3 -0.02 -0.13 -0.69 -0.04 2.56 1.68 1jeyB1 MET 357 HE3 0.05 0.06 -0.00 -0.04 2.10 2.17 1jeyB1 GLY 358 H 0.01 0.10 0.13 -0.55 8.43 8.12 1jeyB1 GLY 358 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1jeyB1 GLY 358 HA3 -0.02 0.09 0.67 -0.51 4.01 4.24 1jeyB1 ASN 359 H -0.01 0.12 0.11 -0.55 8.53 8.20 1jeyB1 ASN 359 HA -0.00 0.22 0.79 -0.75 4.76 5.02 1jeyB1 ASN 359 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1jeyB1 ASN 359 HB3 -0.00 -0.01 0.20 -0.04 2.79 2.94 1jeyB1 ASN 359 HD21 0.01 0.03 -0.10 -0.04 7.03 6.93 1jeyB1 ASN 359 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.60 1jeyB1 GLN 360 H -0.03 0.31 0.00 -0.55 8.47 8.20 1jeyB1 GLN 360 HA -0.02 0.25 0.56 -0.75 4.36 4.40 1jeyB1 GLN 360 HB2 -0.04 0.10 0.19 -0.04 2.15 2.36 1jeyB1 GLN 360 HB3 -0.03 0.00 -0.33 -0.04 2.02 1.61 1jeyB1 GLN 360 HG2 -0.03 -0.11 -0.10 -0.04 2.40 2.11 1jeyB1 GLN 360 HG3 -0.05 0.02 -0.48 -0.04 2.39 1.85 1jeyB1 GLN 360 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.80 1jeyB1 GLN 360 HE22 -0.02 -0.03 -0.14 -0.04 7.69 7.47 1jeyB1 VAL 361 H -0.04 0.45 0.37 -0.55 8.24 8.47 1jeyB1 VAL 361 HA -0.12 0.32 0.96 -0.75 4.13 4.53 1jeyB1 VAL 361 HB -0.04 -0.21 0.16 -0.04 2.12 1.99 1jeyB1 VAL 361 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.77 1jeyB1 VAL 361 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1jeyB1 LEU 362 H -0.08 0.73 0.38 -0.55 8.37 8.85 1jeyB1 LEU 362 HA -0.04 0.25 1.30 -0.75 4.35 5.10 1jeyB1 LEU 362 HB2 0.01 -0.07 0.08 -0.04 1.64 1.61 1jeyB1 LEU 362 HB3 -0.12 0.05 -0.09 -0.04 1.64 1.44 1jeyB1 LEU 362 HG -0.11 -0.03 -0.26 -0.04 1.64 1.20 1jeyB1 LEU 362 HD13 -0.73 -0.01 -0.16 -0.04 0.93 -0.01 1jeyB1 LEU 362 HD23 -0.13 0.02 -0.19 -0.04 0.89 0.56 1jeyB1 LYS 363 H 0.01 0.69 0.39 -0.55 8.42 8.96 1jeyB1 LYS 363 HA -0.20 0.26 1.01 -0.75 4.32 4.63 1jeyB1 LYS 363 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 1jeyB1 LYS 363 HB3 -0.36 0.02 -0.03 -0.04 1.79 1.37 1jeyB1 LYS 363 HG2 -0.18 0.06 -0.04 -0.04 1.46 1.26 1jeyB1 LYS 363 HG3 -0.08 -0.09 -0.14 -0.04 1.46 1.11 1jeyB1 LYS 363 HD2 0.06 0.01 -0.08 -0.04 1.69 1.64 1jeyB1 LYS 363 HD3 0.06 0.01 -0.10 -0.04 1.68 1.60 1jeyB1 LYS 363 HE2 -0.15 0.01 -0.10 -0.04 2.99 2.70 1jeyB1 LYS 363 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.80 1jeyB1 VAL 364 H -0.27 0.70 0.32 -0.55 8.24 8.44 1jeyB1 VAL 364 HA -0.06 0.22 1.01 -0.75 4.13 4.55 1jeyB1 VAL 364 HB -0.14 -0.09 0.10 -0.04 2.12 1.96 1jeyB1 VAL 364 HG13 -0.21 -0.00 -0.21 -0.04 0.97 0.51 1jeyB1 VAL 364 HG23 -0.27 0.01 -0.28 -0.04 0.95 0.37 1jeyB1 PHE 365 H 0.22 0.71 0.33 -0.55 8.34 9.05 1jeyB1 PHE 365 HA 0.06 0.16 0.96 -0.75 4.62 5.05 1jeyB1 PHE 365 HB2 0.18 0.06 0.03 -0.04 3.15 3.37 1jeyB1 PHE 365 HB3 0.06 -0.03 0.16 -0.04 3.06 3.21 1jeyB1 PHE 365 HD2 0.18 0.08 -0.01 -0.04 7.28 7.50 1jeyB1 PHE 365 HE2 -0.24 -0.02 -0.15 -0.04 7.38 6.93 1jeyB1 PHE 365 HZ -0.60 -0.00 -0.14 -0.04 7.32 6.53 1jeyB1 ALA 366 H 0.23 0.12 0.17 -0.55 8.40 8.37 1jeyB1 ALA 366 HA 0.08 0.18 0.60 -0.75 4.34 4.45 1jeyB1 ALA 366 HB3 0.08 -0.02 -0.03 -0.04 1.41 1.41 1jeyB1 ALA 367 H 0.04 0.41 -0.01 -0.55 8.40 8.28 1jeyB1 ALA 367 HA 0.05 0.05 0.12 -0.75 4.34 3.81 1jeyB1 ALA 367 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.28 1jeyB1 ARG 368 H 0.01 0.11 0.08 -0.55 8.46 8.10 1jeyB1 ARG 368 HA -0.01 0.07 0.41 -0.75 4.34 4.06 1jeyB1 ARG 368 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 1jeyB1 ARG 368 HB3 -0.07 -0.00 0.09 -0.04 1.80 1.78 1jeyB1 ARG 368 HG2 -0.04 -0.00 -0.14 -0.04 1.67 1.44 1jeyB1 ARG 368 HG3 -0.05 0.02 0.03 -0.04 1.67 1.62 1jeyB1 ARG 368 HD2 -0.10 0.01 -0.01 -0.04 3.22 3.08 1jeyB1 ARG 368 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 1jeyB1 ASP 369 H -0.01 0.16 0.15 -0.55 8.40 8.15 1jeyB1 ASP 369 HA -0.01 0.01 0.31 -0.75 4.63 4.19 1jeyB1 ASP 369 HB2 -0.02 0.22 0.02 -0.04 2.71 2.89 1jeyB1 ASP 369 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.79 1jeyB1 ASP 370 H 0.01 0.44 -0.47 -0.55 8.40 7.83 1jeyB1 ASP 370 HA 0.00 0.16 0.87 -0.75 4.63 4.91 1jeyB1 ASP 370 HB2 0.00 0.14 -0.13 -0.04 2.71 2.68 1jeyB1 ASP 370 HB3 0.02 0.07 0.09 -0.04 2.70 2.84 1jeyB1 GLU 371 H 0.01 0.32 0.06 -0.55 8.60 8.44 1jeyB1 GLU 371 HA 0.02 0.11 0.39 -0.75 4.29 4.05 1jeyB1 GLU 371 HB2 0.01 0.09 0.08 -0.04 2.09 2.23 1jeyB1 GLU 371 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1jeyB1 GLU 371 HG2 0.02 -0.02 -0.24 -0.04 2.34 2.05 1jeyB1 GLU 371 HG3 0.02 0.01 0.02 -0.04 2.34 2.36 1jeyB1 ALA 372 H 0.01 0.14 -0.05 -0.55 8.40 7.96 1jeyB1 ALA 372 HA 0.02 0.10 0.42 -0.75 4.34 4.12 1jeyB1 ALA 372 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1jeyB1 ALA 373 H 0.02 0.09 -0.24 -0.55 8.40 7.72 1jeyB1 ALA 373 HA 0.03 0.05 0.50 -0.75 4.34 4.17 1jeyB1 ALA 373 HB3 0.03 0.10 0.18 -0.04 1.41 1.67 1jeyB1 ALA 374 H 0.04 0.48 -0.15 -0.55 8.40 8.22 1jeyB1 ALA 374 HA 0.08 -0.02 0.45 -0.75 4.34 4.09 1jeyB1 ALA 374 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1jeyB1 VAL 375 H 0.04 0.64 -0.04 -0.55 8.24 8.33 1jeyB1 VAL 375 HA 0.05 0.04 0.44 -0.75 4.13 3.90 1jeyB1 VAL 375 HB 0.03 0.07 0.16 -0.04 2.12 2.34 1jeyB1 VAL 375 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1jeyB1 VAL 375 HG23 0.03 0.03 0.03 -0.04 0.95 0.99 1jeyB1 ALA 376 H 0.04 0.54 -0.12 -0.55 8.40 8.32 1jeyB1 ALA 376 HA 0.04 0.02 0.42 -0.75 4.34 4.07 1jeyB1 ALA 376 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 1jeyB1 LEU 377 H 0.06 0.72 -0.03 -0.55 8.37 8.58 1jeyB1 LEU 377 HA 0.08 -0.01 0.36 -0.75 4.35 4.03 1jeyB1 LEU 377 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 1jeyB1 LEU 377 HB3 0.08 0.07 0.08 -0.04 1.64 1.84 1jeyB1 LEU 377 HG 0.07 -0.06 -0.17 -0.04 1.64 1.44 1jeyB1 LEU 377 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.89 1jeyB1 LEU 377 HD23 0.06 0.02 -0.21 -0.04 0.89 0.72 1jeyB1 SER 378 H 0.09 0.61 -0.21 -0.55 8.46 8.40 1jeyB1 SER 378 HA 0.14 -0.04 0.37 -0.75 4.49 4.21 1jeyB1 SER 378 HB2 0.12 0.03 0.12 -0.04 3.95 4.17 1jeyB1 SER 378 HB3 0.09 0.10 0.16 -0.04 3.93 4.24 1jeyB1 SER 379 H 0.08 0.47 -0.44 -0.55 8.46 8.02 1jeyB1 SER 379 HA 0.07 -0.00 0.39 -0.75 4.49 4.20 1jeyB1 SER 379 HB2 0.05 0.27 0.22 -0.04 3.95 4.44 1jeyB1 SER 379 HB3 0.04 -0.09 0.00 -0.04 3.93 3.84 1jeyB1 LEU 380 H 0.07 0.40 -0.09 -0.55 8.37 8.21 1jeyB1 LEU 380 HA 0.03 0.00 0.35 -0.75 4.35 3.98 1jeyB1 LEU 380 HB2 0.09 0.07 0.13 -0.04 1.64 1.89 1jeyB1 LEU 380 HB3 0.10 0.03 0.03 -0.04 1.64 1.76 1jeyB1 LEU 380 HG 0.13 -0.01 -0.04 -0.04 1.64 1.68 1jeyB1 LEU 380 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.00 1jeyB1 LEU 380 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.87 1jeyB1 ILE 381 H 0.07 0.65 -0.08 -0.55 8.25 8.35 1jeyB1 ILE 381 HA 0.04 -0.01 0.31 -0.75 4.18 3.77 1jeyB1 ILE 381 HB 0.02 0.09 0.10 -0.04 1.89 2.06 1jeyB1 ILE 381 HG12 0.03 -0.02 -0.19 -0.04 1.49 1.27 1jeyB1 ILE 381 HG13 0.06 0.11 -0.03 -0.04 1.21 1.31 1jeyB1 ILE 381 HG23 -0.15 -0.03 -0.18 -0.04 0.93 0.54 1jeyB1 ILE 381 HD13 0.06 -0.03 -0.25 -0.04 0.88 0.61 1jeyB1 HIS 382 H 0.12 0.57 -0.15 -0.55 8.41 8.40 1jeyB1 HIS 382 HA 0.03 -0.01 0.48 -0.75 4.63 4.38 1jeyB1 HIS 382 HB2 0.02 0.21 0.15 -0.04 3.26 3.60 1jeyB1 HIS 382 HB3 0.02 -0.04 0.02 -0.04 3.20 3.15 1jeyB1 HIS 382 HD2 0.04 0.13 0.07 -0.04 6.97 7.16 1jeyB1 HIS 382 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1jeyB1 ALA 383 H 0.07 0.56 -0.20 -0.55 8.40 8.27 1jeyB1 ALA 383 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1jeyB1 ALA 383 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1jeyB1 LEU 384 H 0.01 0.64 -0.05 -0.55 8.37 8.42 1jeyB1 LEU 384 HA -0.01 -0.02 0.35 -0.75 4.35 3.91 1jeyB1 LEU 384 HB2 0.06 0.10 0.16 -0.04 1.64 1.92 1jeyB1 LEU 384 HB3 0.09 0.21 -0.03 -0.04 1.64 1.87 1jeyB1 LEU 384 HG 0.01 0.15 0.00 -0.04 1.64 1.76 1jeyB1 LEU 384 HD13 0.20 -0.03 -0.08 -0.04 0.93 0.98 1jeyB1 LEU 384 HD23 0.01 -0.04 -0.23 -0.04 0.89 0.59 1jeyB1 ASP 385 H 0.02 0.54 -0.08 -0.55 8.40 8.33 1jeyB1 ASP 385 HA 0.03 0.04 0.55 -0.75 4.63 4.50 1jeyB1 ASP 385 HB2 -0.03 0.02 0.15 -0.04 2.71 2.80 1jeyB1 ASP 385 HB3 -0.02 0.05 0.20 -0.04 2.70 2.89 1jeyB1 ASP 386 H 0.04 0.75 -0.07 -0.55 8.40 8.57 1jeyB1 ASP 386 HA 0.03 0.01 0.46 -0.75 4.63 4.38 1jeyB1 ASP 386 HB2 0.04 0.14 0.19 -0.04 2.71 3.04 1jeyB1 ASP 386 HB3 0.03 -0.08 0.09 -0.04 2.70 2.70 1jeyB1 LEU 387 H 0.02 0.24 -0.66 -0.55 8.37 7.42 1jeyB1 LEU 387 HA 0.01 0.13 0.85 -0.75 4.35 4.58 1jeyB1 LEU 387 HB2 -0.01 0.05 0.06 -0.04 1.64 1.71 1jeyB1 LEU 387 HB3 -0.00 -0.10 0.07 -0.04 1.64 1.56 1jeyB1 LEU 387 HG -0.01 0.08 -0.10 -0.04 1.64 1.57 1jeyB1 LEU 387 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.68 1jeyB1 LEU 387 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1jeyB1 ASP 388 H 0.02 0.35 -0.19 -0.55 8.40 8.04 1jeyB1 ASP 388 HA 0.03 0.05 0.46 -0.75 4.63 4.41 1jeyB1 ASP 388 HB2 0.02 0.03 -0.00 -0.04 2.71 2.71 1jeyB1 ASP 388 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 1jeyB1 MET 389 H 0.04 0.71 0.11 -0.55 8.47 8.78 1jeyB1 MET 389 HA 0.06 0.01 1.04 -0.75 4.52 4.88 1jeyB1 MET 389 HB2 0.04 -0.06 -0.05 -0.04 2.15 2.04 1jeyB1 MET 389 HB3 0.11 -0.00 0.06 -0.04 2.03 2.16 1jeyB1 MET 389 HG2 0.05 -0.12 -0.28 -0.04 2.63 2.24 1jeyB1 MET 389 HG3 0.03 0.38 -0.54 -0.04 2.56 2.39 1jeyB1 MET 389 HE3 0.09 -0.04 -0.25 -0.04 2.10 1.86 1jeyB1 VAL 390 H 0.14 0.62 0.36 -0.55 8.24 8.81 1jeyB1 VAL 390 HA 0.19 0.17 0.84 -0.75 4.13 4.57 1jeyB1 VAL 390 HB 0.18 0.04 0.02 -0.04 2.12 2.32 1jeyB1 VAL 390 HG13 0.15 -0.02 -0.18 -0.04 0.97 0.88 1jeyB1 VAL 390 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 1jeyB1 ALA 391 H 0.18 0.58 0.35 -0.55 8.40 8.97 1jeyB1 ALA 391 HA -0.02 0.19 1.05 -0.75 4.34 4.80 1jeyB1 ALA 391 HB3 0.08 -0.00 0.07 -0.04 1.41 1.52 1jeyB1 ILE 392 H -0.20 0.68 0.39 -0.55 8.25 8.57 1jeyB1 ILE 392 HA -0.05 0.28 0.98 -0.75 4.18 4.64 1jeyB1 ILE 392 HB -0.09 -0.09 0.12 -0.04 1.89 1.80 1jeyB1 ILE 392 HG12 -0.01 -0.05 -0.24 -0.04 1.49 1.14 1jeyB1 ILE 392 HG13 -0.02 -0.01 -0.14 -0.04 1.21 1.00 1jeyB1 ILE 392 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.75 1jeyB1 ILE 392 HD13 -0.00 0.04 -0.17 -0.04 0.88 0.70 1jeyB1 VAL 393 H -0.07 0.76 0.28 -0.55 8.24 8.66 1jeyB1 VAL 393 HA -0.15 0.18 1.25 -0.75 4.13 4.66 1jeyB1 VAL 393 HB -0.42 0.07 -0.25 -0.04 2.12 1.47 1jeyB1 VAL 393 HG13 -0.18 -0.03 -0.42 -0.04 0.97 0.30 1jeyB1 VAL 393 HG23 -0.42 0.00 -0.43 -0.04 0.95 0.06 1jeyB1 ARG 394 H -0.13 0.67 0.31 -0.55 8.46 8.75 1jeyB1 ARG 394 HA -0.01 0.32 0.93 -0.75 4.34 4.84 1jeyB1 ARG 394 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.90 1jeyB1 ARG 394 HB3 -0.02 -0.12 0.19 -0.04 1.80 1.80 1jeyB1 ARG 394 HG2 0.02 -0.03 -0.30 -0.04 1.67 1.32 1jeyB1 ARG 394 HG3 0.05 0.08 -0.06 -0.04 1.67 1.70 1jeyB1 ARG 394 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 1jeyB1 ARG 394 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 1jeyB1 TYR 395 H 0.08 0.73 0.24 -0.55 8.29 8.79 1jeyB1 TYR 395 HA -0.06 0.30 0.95 -0.75 4.56 5.00 1jeyB1 TYR 395 HB2 -0.58 -0.01 -0.21 -0.04 3.06 2.21 1jeyB1 TYR 395 HB3 -0.20 -0.02 -0.09 -0.04 2.98 2.63 1jeyB1 TYR 395 HD2 0.05 0.03 -0.12 -0.04 7.15 7.08 1jeyB1 TYR 395 HE2 -1.03 0.01 -0.14 -0.04 6.85 5.65 1jeyB1 ALA 396 H -0.25 0.56 0.11 -0.55 8.40 8.28 1jeyB1 ALA 396 HA -0.30 0.14 0.68 -0.75 4.34 4.10 1jeyB1 ALA 396 HB3 -0.03 0.05 -0.19 -0.04 1.41 1.20 1jeyB1 TYR 397 H -0.36 0.18 0.01 -0.55 8.29 7.57 1jeyB1 TYR 397 HA -0.44 0.08 0.38 -0.75 4.56 3.82 1jeyB1 TYR 397 HB2 -0.27 0.04 0.09 -0.04 3.06 2.88 1jeyB1 TYR 397 HB3 -0.12 -0.11 0.13 -0.04 2.98 2.84 1jeyB1 TYR 397 HD2 -0.28 -0.05 -0.05 -0.04 7.15 6.72 1jeyB1 TYR 397 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.71 1jeyB1 ASP 398 H 0.09 0.12 -0.04 -0.55 8.40 8.03 1jeyB1 ASP 398 HA 0.00 0.19 0.61 -0.75 4.63 4.68 1jeyB1 ASP 398 HB2 0.01 -0.06 0.20 -0.04 2.71 2.81 1jeyB1 ASP 398 HB3 -0.09 0.19 -0.06 -0.04 2.70 2.69 1jeyB1 LYS 399 H 0.01 0.20 0.15 -0.55 8.42 8.22 1jeyB1 LYS 399 HA 0.01 0.05 0.25 -0.75 4.32 3.88 1jeyB1 LYS 399 HB2 -0.01 0.20 0.05 -0.04 1.87 2.07 1jeyB1 LYS 399 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 1jeyB1 LYS 399 HG2 0.01 -0.10 0.00 -0.04 1.46 1.33 1jeyB1 LYS 399 HG3 0.01 0.07 -0.40 -0.04 1.46 1.09 1jeyB1 LYS 399 HD2 -0.01 0.09 0.00 -0.04 1.69 1.73 1jeyB1 LYS 399 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1jeyB1 LYS 399 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1jeyB1 LYS 399 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.90 1jeyB1 ARG 400 H 0.05 -0.15 -0.56 -0.55 8.46 7.24 1jeyB1 ARG 400 HA 0.04 0.22 0.69 -0.75 4.34 4.54 1jeyB1 ARG 400 HB2 0.04 0.02 -0.01 -0.04 1.90 1.90 1jeyB1 ARG 400 HB3 0.07 -0.11 0.02 -0.04 1.80 1.74 1jeyB1 ARG 400 HG2 0.05 0.03 -0.43 -0.04 1.67 1.27 1jeyB1 ARG 400 HG3 0.03 0.03 -0.04 -0.04 1.67 1.65 1jeyB1 ARG 400 HD2 0.04 0.00 -0.04 -0.04 3.22 3.19 1jeyB1 ARG 400 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 1jeyB1 ALA 401 H 0.08 -0.13 -0.12 -0.55 8.40 7.69 1jeyB1 ALA 401 HA 0.05 0.03 0.36 -0.75 4.34 4.02 1jeyB1 ALA 401 HB3 0.06 -0.01 0.07 -0.04 1.41 1.48 1jeyB1 ASN 402 H 0.04 0.03 0.16 -0.55 8.53 8.22 1jeyB1 ASN 402 HA 0.07 0.13 0.48 -0.75 4.76 4.69 1jeyB1 ASN 402 HB2 0.06 -0.08 0.12 -0.04 2.88 2.93 1jeyB1 ASN 402 HB3 0.04 0.08 0.05 -0.04 2.79 2.92 1jeyB1 ASN 402 HD21 0.03 -0.00 0.04 -0.04 7.03 7.05 1jeyB1 ASN 402 HD22 0.04 -0.03 0.05 -0.04 7.74 7.76 1jeyB1 PRO 403 HA 0.03 0.13 0.56 -0.51 4.44 4.65 1jeyB1 PRO 403 HB2 0.09 0.01 -0.08 -0.04 2.28 2.26 1jeyB1 PRO 403 HB3 0.09 0.01 -0.01 -0.04 2.02 2.07 1jeyB1 PRO 403 HG2 -0.01 -0.01 0.03 -0.04 2.03 1.99 1jeyB1 PRO 403 HG3 0.11 0.00 0.00 -0.04 2.03 2.11 1jeyB1 PRO 403 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1jeyB1 PRO 403 HD3 0.19 0.22 0.15 -0.04 3.65 4.17 1jeyB1 GLN 404 H 0.07 0.71 0.37 -0.55 8.47 9.08 1jeyB1 GLN 404 HA 0.11 0.19 1.00 -0.75 4.36 4.90 1jeyB1 GLN 404 HB2 0.24 -0.09 -0.05 -0.04 2.15 2.21 1jeyB1 GLN 404 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1jeyB1 GLN 404 HG2 0.12 0.05 -0.20 -0.04 2.40 2.33 1jeyB1 GLN 404 HG3 0.13 0.10 -0.04 -0.04 2.39 2.54 1jeyB1 GLN 404 HE21 0.14 -0.06 -0.04 -0.04 6.97 6.97 1jeyB1 GLN 404 HE22 0.11 0.04 -0.04 -0.04 7.69 7.76 1jeyB1 VAL 405 H -0.35 0.25 0.23 -0.55 8.24 7.82 1jeyB1 VAL 405 HA -0.02 0.26 0.94 -0.75 4.13 4.55 1jeyB1 VAL 405 HB -0.27 0.03 0.01 -0.04 2.12 1.84 1jeyB1 VAL 405 HG13 -0.06 0.00 -0.04 -0.04 0.97 0.83 1jeyB1 VAL 405 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 1jeyB1 GLY 406 H -0.02 0.65 0.37 -0.55 8.43 8.89 1jeyB1 GLY 406 HA2 -0.16 -0.02 0.70 -0.51 4.01 4.02 1jeyB1 GLY 406 HA3 -0.12 0.05 0.32 -0.51 4.01 3.74 1jeyB1 VAL 407 H -0.35 0.71 0.34 -0.55 8.24 8.39 1jeyB1 VAL 407 HA -0.02 0.30 1.13 -0.75 4.13 4.78 1jeyB1 VAL 407 HB 0.01 -0.02 -0.03 -0.04 2.12 2.03 1jeyB1 VAL 407 HG13 -0.10 0.04 0.01 -0.04 0.97 0.89 1jeyB1 VAL 407 HG23 0.17 0.01 -0.14 -0.04 0.95 0.94 1jeyB1 ALA 408 H 0.07 0.63 0.30 -0.55 8.40 8.85 1jeyB1 ALA 408 HA -0.02 0.42 0.95 -0.75 4.34 4.94 1jeyB1 ALA 408 HB3 0.18 -0.04 -0.03 -0.04 1.41 1.48 1jeyB1 PHE 409 H -0.44 0.57 0.29 -0.55 8.34 8.20 1jeyB1 PHE 409 HA 0.07 0.21 1.20 -0.75 4.62 5.34 1jeyB1 PHE 409 HB2 0.06 0.11 0.11 -0.04 3.15 3.39 1jeyB1 PHE 409 HB3 0.05 -0.04 -0.03 -0.04 3.06 3.00 1jeyB1 PHE 409 HD2 0.02 0.09 -0.18 -0.04 7.28 7.17 1jeyB1 PHE 409 HE2 -0.07 -0.00 -0.08 -0.04 7.38 7.19 1jeyB1 PHE 409 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 1jeyB1 PRO 410 HA 0.08 0.08 0.62 -0.51 4.44 4.71 1jeyB1 PRO 410 HB2 0.03 -0.02 0.04 -0.04 2.28 2.29 1jeyB1 PRO 410 HB3 0.05 0.09 0.22 -0.04 2.02 2.34 1jeyB1 PRO 410 HG2 0.14 0.01 0.16 -0.04 2.03 2.30 1jeyB1 PRO 410 HG3 0.09 0.06 0.01 -0.04 2.03 2.14 1jeyB1 PRO 410 HD2 0.26 0.10 0.31 -0.04 3.68 4.31 1jeyB1 PRO 410 HD3 0.16 0.13 0.29 -0.04 3.65 4.19 1jeyB1 HIS 411 H 0.10 0.55 0.32 -0.55 8.41 8.83 1jeyB1 HIS 411 HA 0.08 0.13 0.80 -0.75 4.63 4.88 1jeyB1 HIS 411 HB2 -0.00 0.03 -0.14 -0.04 3.26 3.11 1jeyB1 HIS 411 HB3 0.00 -0.05 0.10 -0.04 3.20 3.21 1jeyB1 HIS 411 HD2 0.21 -0.04 -0.14 -0.04 6.97 6.95 1jeyB1 HIS 411 HE1 0.08 -0.00 -0.06 -0.04 7.75 7.72 1jeyB1 ILE 412 H -0.10 0.22 0.06 -0.55 8.25 7.88 1jeyB1 ILE 412 HA -0.11 0.11 1.04 -0.75 4.18 4.47 1jeyB1 ILE 412 HB -0.08 0.01 0.13 -0.04 1.89 1.91 1jeyB1 ILE 412 HG12 -0.26 0.00 -0.10 -0.04 1.49 1.09 1jeyB1 ILE 412 HG13 -0.11 -0.12 -0.21 -0.04 1.21 0.73 1jeyB1 ILE 412 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1jeyB1 ILE 412 HD13 -0.36 0.02 -0.08 -0.04 0.88 0.42 1jeyB1 LYS 413 H -0.21 0.49 0.30 -0.55 8.42 8.44 1jeyB1 LYS 413 HA -0.14 0.19 0.86 -0.75 4.32 4.49 1jeyB1 LYS 413 HB2 -0.69 0.18 0.15 -0.04 1.87 1.47 1jeyB1 LYS 413 HB3 -0.42 -0.24 0.23 -0.04 1.79 1.32 1jeyB1 LYS 413 HG2 -0.66 -0.01 -0.32 -0.04 1.46 0.43 1jeyB1 LYS 413 HG3 -0.49 0.01 -0.05 -0.04 1.46 0.88 1jeyB1 LYS 413 HD2 -0.09 -0.07 0.06 -0.04 1.69 1.55 1jeyB1 LYS 413 HD3 -0.18 0.14 0.03 -0.04 1.68 1.63 1jeyB1 LYS 413 HE2 -0.21 0.01 -0.08 -0.04 2.99 2.66 1jeyB1 LYS 413 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1jeyB1 HIS 414 H -0.08 0.11 0.18 -0.55 8.41 8.08 1jeyB1 HIS 414 HA -0.03 0.22 0.73 -0.75 4.63 4.80 1jeyB1 HIS 414 HB2 -0.02 0.03 0.06 -0.04 3.26 3.30 1jeyB1 HIS 414 HB3 -0.03 0.02 0.07 -0.04 3.20 3.22 1jeyB1 HIS 414 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.86 1jeyB1 HIS 414 HE1 -0.03 0.04 0.04 -0.04 7.75 7.75 1jeyB1 ASN 415 H -0.65 -0.00 0.06 -0.55 8.53 7.39 1jeyB1 ASN 415 HA -0.06 0.21 0.79 -0.75 4.76 4.95 1jeyB1 ASN 415 HB2 0.05 0.04 -0.07 -0.04 2.88 2.86 1jeyB1 ASN 415 HB3 -0.06 0.04 0.08 -0.04 2.79 2.81 1jeyB1 ASN 415 HD21 -0.20 0.01 0.01 -0.04 7.03 6.81 1jeyB1 ASN 415 HD22 -0.07 0.04 -0.00 -0.04 7.74 7.67 1jeyB1 TYR 416 H -0.32 0.06 -0.13 -0.55 8.29 7.35 1jeyB1 TYR 416 HA 0.05 0.12 0.42 -0.75 4.56 4.39 1jeyB1 TYR 416 HB2 0.18 0.03 0.08 -0.04 3.06 3.31 1jeyB1 TYR 416 HB3 0.01 0.15 -0.23 -0.04 2.98 2.88 1jeyB1 TYR 416 HD2 0.14 0.04 -0.42 -0.04 7.15 6.86 1jeyB1 TYR 416 HE2 0.16 0.02 -0.14 -0.04 6.85 6.85 1jeyB1 GLU 417 H 0.33 0.24 0.21 -0.55 8.60 8.83 1jeyB1 GLU 417 HA 0.09 0.30 1.15 -0.75 4.29 5.07 1jeyB1 GLU 417 HB2 0.13 -0.03 0.01 -0.04 2.09 2.15 1jeyB1 GLU 417 HB3 0.03 0.01 0.09 -0.04 1.99 2.07 1jeyB1 GLU 417 HG2 0.06 0.05 -0.07 -0.04 2.34 2.34 1jeyB1 GLU 417 HG3 0.12 -0.08 -0.22 -0.04 2.34 2.12 1jeyB1 CYS 418 H 0.09 0.57 0.35 -0.55 8.50 8.97 1jeyB1 CYS 418 HA -0.04 0.06 0.53 -0.75 4.58 4.38 1jeyB1 CYS 418 HB2 -0.65 0.26 0.15 -0.04 2.97 2.68 1jeyB1 CYS 418 HB3 -0.51 0.07 -0.26 -0.04 2.97 2.23 1jeyB1 LEU 419 H -0.15 0.47 0.33 -0.55 8.37 8.47 1jeyB1 LEU 419 HA -0.05 0.25 0.79 -0.75 4.35 4.58 1jeyB1 LEU 419 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.61 1jeyB1 LEU 419 HB3 0.02 0.02 -0.12 -0.04 1.64 1.52 1jeyB1 LEU 419 HG 0.04 -0.05 -0.18 -0.04 1.64 1.41 1jeyB1 LEU 419 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 1jeyB1 LEU 419 HD23 0.09 0.02 -0.29 -0.04 0.89 0.66 1jeyB1 VAL 420 H -0.45 0.70 0.32 -0.55 8.24 8.26 1jeyB1 VAL 420 HA -0.33 0.21 1.01 -0.75 4.13 4.26 1jeyB1 VAL 420 HB -1.90 -0.02 0.13 -0.04 2.12 0.29 1jeyB1 VAL 420 HG13 -0.43 -0.01 -0.14 -0.04 0.97 0.35 1jeyB1 VAL 420 HG23 -0.38 -0.00 -0.11 -0.04 0.95 0.42 1jeyB1 TYR 421 H -0.14 0.99 0.42 -0.55 8.29 9.01 1jeyB1 TYR 421 HA -0.20 0.42 1.22 -0.75 4.56 5.25 1jeyB1 TYR 421 HB2 0.06 -0.04 -0.10 -0.04 3.06 2.95 1jeyB1 TYR 421 HB3 -0.18 -0.07 0.09 -0.04 2.98 2.77 1jeyB1 TYR 421 HD2 -0.20 -0.04 -0.29 -0.04 7.15 6.58 1jeyB1 TYR 421 HE2 -0.26 -0.03 -0.29 -0.04 6.85 6.23 1jeyB1 VAL 422 H -0.91 0.64 0.33 -0.55 8.24 7.75 1jeyB1 VAL 422 HA -0.57 0.16 0.85 -0.75 4.13 3.82 1jeyB1 VAL 422 HB -0.94 -0.04 0.05 -0.04 2.12 1.15 1jeyB1 VAL 422 HG13 -0.63 0.07 0.12 -0.04 0.97 0.49 1jeyB1 VAL 422 HG23 -0.43 -0.00 -0.23 -0.04 0.95 0.25 1jeyB1 GLN 423 H -0.38 0.23 0.18 -0.55 8.47 7.95 1jeyB1 GLN 423 HA -0.30 0.02 0.64 -0.75 4.36 3.96 1jeyB1 GLN 423 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 1jeyB1 GLN 423 HB3 -0.10 0.08 -0.06 -0.04 2.02 1.90 1jeyB1 GLN 423 HG2 -0.13 0.12 -0.21 -0.04 2.40 2.14 1jeyB1 GLN 423 HG3 -0.12 0.12 0.17 -0.04 2.39 2.53 1jeyB1 GLN 423 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 1jeyB1 GLN 423 HE22 -0.15 -0.00 0.09 -0.04 7.69 7.59 1jeyB1 LEU 424 H -0.18 0.56 0.49 -0.55 8.37 8.69 1jeyB1 LEU 424 HA -0.03 0.24 0.81 -0.75 4.35 4.62 1jeyB1 LEU 424 HB2 -0.14 -0.06 -0.15 -0.04 1.64 1.26 1jeyB1 LEU 424 HB3 -0.09 0.08 0.04 -0.04 1.64 1.63 1jeyB1 LEU 424 HG -0.13 -0.12 -0.13 -0.04 1.64 1.22 1jeyB1 LEU 424 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1jeyB1 LEU 424 HD23 0.10 0.04 -0.10 -0.04 0.89 0.88 1jeyB1 PRO 425 HA -0.14 0.10 0.76 -0.51 4.44 4.65 1jeyB1 PRO 425 HB2 0.01 0.03 -0.04 -0.04 2.28 2.25 1jeyB1 PRO 425 HB3 0.05 0.10 0.02 -0.04 2.02 2.16 1jeyB1 PRO 425 HG2 -0.14 -0.07 -0.00 -0.04 2.03 1.78 1jeyB1 PRO 425 HG3 0.06 0.05 0.05 -0.04 2.03 2.16 1jeyB1 PRO 425 HD2 -0.06 -0.02 0.18 -0.04 3.68 3.75 1jeyB1 PRO 425 HD3 0.09 0.65 0.23 -0.04 3.65 4.58 1jeyB1 PHE 426 H 0.05 0.13 0.19 -0.55 8.34 8.16 1jeyB1 PHE 426 HA -0.03 0.18 0.75 -0.75 4.62 4.76 1jeyB1 PHE 426 HB2 -0.02 0.01 0.11 -0.04 3.15 3.22 1jeyB1 PHE 426 HB3 -0.03 -0.10 0.09 -0.04 3.06 2.98 1jeyB1 PHE 426 HD2 -0.03 -0.02 0.05 -0.04 7.28 7.25 1jeyB1 PHE 426 HE2 -0.03 0.04 0.00 -0.04 7.38 7.35 1jeyB1 PHE 426 HZ -0.04 0.20 -0.02 -0.04 7.32 7.43 1jeyB1 MET 427 H 0.13 0.19 0.14 -0.55 8.47 8.39 1jeyB1 MET 427 HA 0.01 0.10 0.37 -0.75 4.52 4.25 1jeyB1 MET 427 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1jeyB1 MET 427 HB3 0.02 -0.03 0.12 -0.04 2.03 2.10 1jeyB1 MET 427 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.60 1jeyB1 MET 427 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 1jeyB1 MET 427 HE3 -0.01 -0.00 -0.25 -0.04 2.10 1.80 1jeyB1 GLU 428 H 0.06 0.04 -0.28 -0.55 8.60 7.87 1jeyB1 GLU 428 HA 0.01 0.12 0.40 -0.75 4.29 4.07 1jeyB1 GLU 428 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 1jeyB1 GLU 428 HB3 -0.01 0.04 0.12 -0.04 1.99 2.11 1jeyB1 GLU 428 HG2 -0.05 0.04 0.03 -0.04 2.34 2.31 1jeyB1 GLU 428 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1jeyB1 ASP 429 H 0.07 0.59 -0.54 -0.55 8.40 7.97 1jeyB1 ASP 429 HA 0.05 0.14 0.75 -0.75 4.63 4.81 1jeyB1 ASP 429 HB2 0.06 0.12 0.08 -0.04 2.71 2.94 1jeyB1 ASP 429 HB3 0.06 0.01 0.11 -0.04 2.70 2.84 1jeyB1 LEU 430 H 0.02 0.31 -0.09 -0.55 8.37 8.06 1jeyB1 LEU 430 HA 0.04 0.14 0.64 -0.75 4.35 4.40 1jeyB1 LEU 430 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 1jeyB1 LEU 430 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1jeyB1 LEU 430 HG -0.00 0.04 -0.00 -0.04 1.64 1.63 1jeyB1 LEU 430 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 1jeyB1 LEU 430 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 1jeyB1 ARG 431 H -0.04 0.25 0.11 -0.55 8.46 8.23 1jeyB1 ARG 431 HA -0.20 0.10 0.74 -0.75 4.34 4.23 1jeyB1 ARG 431 HB2 -0.35 0.02 0.13 -0.04 1.90 1.66 1jeyB1 ARG 431 HB3 -1.08 -0.06 0.03 -0.04 1.80 0.64 1jeyB1 ARG 431 HG2 -0.16 0.01 -0.03 -0.04 1.67 1.45 1jeyB1 ARG 431 HG3 -0.10 0.09 -0.72 -0.04 1.67 0.90 1jeyB1 ARG 431 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 1jeyB1 ARG 431 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1jeyB1 GLN 432 H -0.10 0.18 -0.00 -0.55 8.47 8.01 1jeyB1 GLN 432 HA 0.02 0.22 0.74 -0.75 4.36 4.58 1jeyB1 GLN 432 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1jeyB1 GLN 432 HB3 0.04 -0.01 0.19 -0.04 2.02 2.20 1jeyB1 GLN 432 HG2 0.05 0.06 -0.02 -0.04 2.40 2.45 1jeyB1 GLN 432 HG3 0.02 -0.01 -0.07 -0.04 2.39 2.29 1jeyB1 GLN 432 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.93 1jeyB1 GLN 432 HE22 0.05 0.03 -0.03 -0.04 7.69 7.71 1jeyB1 TYR 433 H -0.10 0.30 -0.35 -0.55 8.29 7.59 1jeyB1 TYR 433 HA -0.03 0.00 0.45 -0.75 4.56 4.23 1jeyB1 TYR 433 HB2 0.31 0.02 0.07 -0.04 3.06 3.42 1jeyB1 TYR 433 HB3 -0.26 0.06 -0.03 -0.04 2.98 2.71 1jeyB1 TYR 433 HD2 0.08 0.01 -0.05 -0.04 7.15 7.15 1jeyB1 TYR 433 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1jeyB1 MET 434 H 0.03 0.08 0.21 -0.55 8.47 8.25 1jeyB1 MET 434 HA 0.17 0.12 0.65 -0.75 4.52 4.70 1jeyB1 MET 434 HB2 0.00 -0.04 0.13 -0.04 2.15 2.21 1jeyB1 MET 434 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.94 1jeyB1 MET 434 HG2 0.07 0.03 0.01 -0.04 2.63 2.70 1jeyB1 MET 434 HG3 0.05 0.05 0.03 -0.04 2.56 2.65 1jeyB1 MET 434 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1jeyB1 PHE 435 H 0.28 0.22 0.15 -0.55 8.34 8.43 1jeyB1 PHE 435 HA 0.03 0.15 0.89 -0.75 4.62 4.93 1jeyB1 PHE 435 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 1jeyB1 PHE 435 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 1jeyB1 PHE 435 HD2 0.04 0.02 -0.15 -0.04 7.28 7.15 1jeyB1 PHE 435 HE2 0.09 0.01 -0.06 -0.04 7.38 7.38 1jeyB1 PHE 435 HZ 0.11 -0.01 -0.05 -0.04 7.32 7.33 1jeyB1 SER 436 H 0.10 0.13 0.09 -0.55 8.46 8.23 1jeyB1 SER 436 HA 0.07 0.00 0.39 -0.75 4.49 4.21 1jeyB1 SER 436 HB2 0.10 0.00 0.06 -0.04 3.95 4.07 1jeyB1 SER 436 HB3 0.08 0.07 0.02 -0.04 3.93 4.05 1jeyB1 SER 437 H 0.06 0.08 0.17 -0.55 8.46 8.22 1jeyB1 SER 437 HA 0.06 0.06 0.45 -0.75 4.49 4.31 1jeyB1 SER 437 HB2 0.04 0.08 0.02 -0.04 3.95 4.04 1jeyB1 SER 437 HB3 0.04 -0.15 0.07 -0.04 3.93 3.85 1jeyB1 LEU 438 H 0.05 0.04 0.19 -0.55 8.37 8.10 1jeyB1 LEU 438 HA 0.10 0.19 0.77 -0.75 4.35 4.65 1jeyB1 LEU 438 HB2 0.04 -0.03 0.07 -0.04 1.64 1.67 1jeyB1 LEU 438 HB3 0.06 0.05 -0.00 -0.04 1.64 1.70 1jeyB1 LEU 438 HG 0.06 0.12 -0.13 -0.04 1.64 1.66 1jeyB1 LEU 438 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1jeyB1 LEU 438 HD23 0.10 0.02 -0.07 -0.04 0.89 0.89 1jeyB1 LYS 439 H 0.03 -0.01 0.12 -0.55 8.42 8.00 1jeyB1 LYS 439 HA 0.03 0.15 0.48 -0.75 4.32 4.22 1jeyB1 LYS 439 HB2 0.02 0.03 0.14 -0.04 1.87 2.01 1jeyB1 LYS 439 HB3 0.02 -0.08 0.13 -0.04 1.79 1.82 1jeyB1 LYS 439 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 1jeyB1 LYS 439 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1jeyB1 LYS 439 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1jeyB1 LYS 439 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1jeyB1 LYS 439 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1jeyB1 LYS 439 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1jeyB1 ASN 440 H 0.03 -0.01 -0.20 -0.55 8.53 7.81 1jeyB1 ASN 440 HA 0.01 0.19 0.49 -0.75 4.76 4.69 1jeyB1 ASN 440 HB2 0.02 -0.06 0.07 -0.04 2.88 2.87 1jeyB1 ASN 440 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 1jeyB1 ASN 440 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 1jeyB1 ASN 440 HD22 0.02 -0.05 0.03 -0.04 7.74 7.70 1jeyB1 SER 441 H 0.03 0.53 -0.77 -0.55 8.46 7.70 1jeyB1 SER 441 HA 0.01 0.16 0.78 -0.75 4.49 4.68 1jeyB1 SER 441 HB2 0.09 0.11 0.02 -0.04 3.95 4.13 1jeyB1 SER 441 HB3 0.06 0.11 0.04 -0.04 3.93 4.10 1jeyB1 LYS 442 H -0.06 0.21 0.13 -0.55 8.42 8.14 1jeyB1 LYS 442 HA -0.04 0.23 0.77 -0.75 4.32 4.52 1jeyB1 LYS 442 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.85 1jeyB1 LYS 442 HB3 -0.05 0.02 0.18 -0.04 1.79 1.91 1jeyB1 LYS 442 HG2 -0.02 0.03 -0.17 -0.04 1.46 1.26 1jeyB1 LYS 442 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1jeyB1 LYS 442 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1jeyB1 LYS 442 HD3 -0.02 0.11 -0.10 -0.04 1.68 1.63 1jeyB1 LYS 442 HE2 -0.01 0.00 -0.20 -0.04 2.99 2.75 1jeyB1 LYS 442 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1jeyB1 LYS 443 H -0.18 -0.16 -0.24 -0.55 8.42 7.29 1jeyB1 LYS 443 HA -0.23 0.26 0.90 -0.75 4.32 4.50 1jeyB1 LYS 443 HB2 -0.96 -0.07 0.05 -0.04 1.87 0.86 1jeyB1 LYS 443 HB3 -1.05 0.05 -0.02 -0.04 1.79 0.74 1jeyB1 LYS 443 HG2 -0.22 0.10 -0.00 -0.04 1.46 1.30 1jeyB1 LYS 443 HG3 -0.22 -0.10 -0.30 -0.04 1.46 0.80 1jeyB1 LYS 443 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.42 1jeyB1 LYS 443 HD3 -0.12 -0.00 -0.03 -0.04 1.68 1.50 1jeyB1 LYS 443 HE2 -0.13 -0.04 -0.03 -0.04 2.99 2.75 1jeyB1 LYS 443 HE3 -0.37 0.02 -0.02 -0.04 2.99 2.57 1jeyB1 TYR 444 H -0.17 -0.09 0.03 -0.55 8.29 7.51 1jeyB1 TYR 444 HA 0.03 0.33 0.93 -0.75 4.56 5.10 1jeyB1 TYR 444 HB2 0.03 0.01 0.06 -0.04 3.06 3.11 1jeyB1 TYR 444 HB3 0.04 0.05 0.14 -0.04 2.98 3.16 1jeyB1 TYR 444 HD2 0.03 0.08 -0.08 -0.04 7.15 7.14 1jeyB1 TYR 444 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1jeyB1 ALA 445 H 0.03 0.03 -0.21 -0.55 8.40 7.70 1jeyB1 ALA 445 HA 0.07 0.11 0.53 -0.75 4.34 4.30 1jeyB1 ALA 445 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1jeyB1 PRO 446 HA 0.07 0.07 0.57 -0.51 4.44 4.65 1jeyB1 PRO 446 HB2 0.13 -0.04 0.01 -0.04 2.28 2.34 1jeyB1 PRO 446 HB3 0.22 0.07 0.09 -0.04 2.02 2.36 1jeyB1 PRO 446 HG2 0.07 -0.01 0.08 -0.04 2.03 2.12 1jeyB1 PRO 446 HG3 0.09 0.02 0.07 -0.04 2.03 2.18 1jeyB1 PRO 446 HD2 0.06 0.04 0.27 -0.04 3.68 4.01 1jeyB1 PRO 446 HD3 0.10 0.26 0.28 -0.04 3.65 4.24 1jeyB1 THR 447 H -0.04 0.10 0.18 -0.55 8.28 7.98 1jeyB1 THR 447 HA -0.01 0.20 0.51 -0.75 4.39 4.33 1jeyB1 THR 447 HB -0.04 -0.11 0.21 -0.04 4.32 4.35 1jeyB1 THR 447 HG23 -0.04 0.06 0.08 -0.04 1.22 1.28 1jeyB1 GLU 448 H -0.01 0.19 0.19 -0.55 8.60 8.41 1jeyB1 GLU 448 HA 0.01 0.15 0.43 -0.75 4.29 4.13 1jeyB1 GLU 448 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 1jeyB1 GLU 448 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 1jeyB1 GLU 448 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 1jeyB1 GLU 448 HG3 -0.00 -0.00 -0.18 -0.04 2.34 2.11 1jeyB1 ALA 449 H -0.04 0.09 -0.07 -0.55 8.40 7.84 1jeyB1 ALA 449 HA -0.02 0.11 0.43 -0.75 4.34 4.11 1jeyB1 ALA 449 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1jeyB1 GLN 450 H -0.10 0.04 -0.29 -0.55 8.47 7.57 1jeyB1 GLN 450 HA -0.19 0.12 0.42 -0.75 4.36 3.95 1jeyB1 GLN 450 HB2 -0.10 -0.01 0.11 -0.04 2.15 2.11 1jeyB1 GLN 450 HB3 -0.18 0.08 0.00 -0.04 2.02 1.88 1jeyB1 GLN 450 HG2 -1.21 0.09 -0.06 -0.04 2.40 1.18 1jeyB1 GLN 450 HG3 -0.37 -0.13 0.05 -0.04 2.39 1.90 1jeyB1 GLN 450 HE21 -0.22 -0.01 0.10 -0.04 6.97 6.80 1jeyB1 GLN 450 HE22 -0.87 0.39 -0.02 -0.04 7.69 7.15 1jeyB1 LEU 451 H 0.04 0.45 -0.24 -0.55 8.37 8.07 1jeyB1 LEU 451 HA 0.11 0.05 0.41 -0.75 4.35 4.17 1jeyB1 LEU 451 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 1jeyB1 LEU 451 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1jeyB1 LEU 451 HG 0.07 0.07 -0.05 -0.04 1.64 1.69 1jeyB1 LEU 451 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1jeyB1 LEU 451 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1jeyB1 ASN 452 H 0.03 0.44 -0.21 -0.55 8.53 8.24 1jeyB1 ASN 452 HA 0.03 0.04 0.50 -0.75 4.76 4.57 1jeyB1 ASN 452 HB2 0.01 0.08 0.14 -0.04 2.88 3.07 1jeyB1 ASN 452 HB3 0.02 -0.03 0.04 -0.04 2.79 2.77 1jeyB1 ASN 452 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.89 1jeyB1 ASN 452 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.58 1jeyB1 ALA 453 H 0.07 0.47 -0.24 -0.55 8.40 8.15 1jeyB1 ALA 453 HA 0.05 0.03 0.48 -0.75 4.34 4.14 1jeyB1 ALA 453 HB3 0.13 0.04 0.05 -0.04 1.41 1.59 1jeyB1 VAL 454 H 0.14 0.48 -0.15 -0.55 8.24 8.16 1jeyB1 VAL 454 HA 0.03 0.06 0.48 -0.75 4.13 3.95 1jeyB1 VAL 454 HB 0.07 0.09 0.15 -0.04 2.12 2.39 1jeyB1 VAL 454 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1jeyB1 VAL 454 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 1jeyB1 ASP 455 H 0.05 0.50 -0.17 -0.55 8.40 8.23 1jeyB1 ASP 455 HA 0.02 0.02 0.41 -0.75 4.63 4.31 1jeyB1 ASP 455 HB2 0.02 0.10 0.14 -0.04 2.71 2.94 1jeyB1 ASP 455 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 1jeyB1 ALA 456 H 0.03 0.49 -0.27 -0.55 8.40 8.11 1jeyB1 ALA 456 HA 0.01 0.02 0.50 -0.75 4.34 4.11 1jeyB1 ALA 456 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 1jeyB1 LEU 457 H 0.02 0.45 -0.23 -0.55 8.37 8.07 1jeyB1 LEU 457 HA 0.00 0.01 0.44 -0.75 4.35 4.05 1jeyB1 LEU 457 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1jeyB1 LEU 457 HB3 -0.00 0.09 0.19 -0.04 1.64 1.89 1jeyB1 LEU 457 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1jeyB1 LEU 457 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1jeyB1 LEU 457 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 1jeyB1 ILE 458 H 0.00 0.60 -0.15 -0.55 8.25 8.16 1jeyB1 ILE 458 HA -0.01 0.04 0.30 -0.75 4.18 3.76 1jeyB1 ILE 458 HB 0.00 0.08 0.11 -0.04 1.89 2.04 1jeyB1 ILE 458 HG12 -0.01 -0.03 -0.00 -0.04 1.49 1.40 1jeyB1 ILE 458 HG13 -0.01 0.15 0.07 -0.04 1.21 1.37 1jeyB1 ILE 458 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1jeyB1 ILE 458 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.76 1jeyB1 ASP 459 H 0.00 0.34 -0.31 -0.55 8.40 7.88 1jeyB1 ASP 459 HA 0.00 0.02 0.47 -0.75 4.63 4.37 1jeyB1 ASP 459 HB2 0.01 0.09 0.16 -0.04 2.71 2.93 1jeyB1 ASP 459 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.61 1jeyB1 SER 460 H 0.00 0.50 -0.12 -0.55 8.46 8.30 1jeyB1 SER 460 HA -0.00 -0.01 0.43 -0.75 4.49 4.16 1jeyB1 SER 460 HB2 -0.00 -0.05 -0.19 -0.04 3.95 3.66 1jeyB1 SER 460 HB3 0.00 0.00 0.10 -0.04 3.93 4.00 1jeyB1 MET 461 H -0.00 0.50 -0.24 -0.55 8.47 8.17 1jeyB1 MET 461 HA -0.02 0.14 0.58 -0.75 4.52 4.47 1jeyB1 MET 461 HB2 -0.01 0.07 0.06 -0.04 2.15 2.23 1jeyB1 MET 461 HB3 -0.01 -0.08 0.15 -0.04 2.03 2.05 1jeyB1 MET 461 HG2 -0.02 0.04 -0.06 -0.04 2.63 2.55 1jeyB1 MET 461 HG3 -0.01 0.05 0.02 -0.04 2.56 2.58 1jeyB1 MET 461 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 1jeyB1 SER 462 H -0.00 0.34 -0.64 -0.55 8.46 7.61 1jeyB1 SER 462 HA 0.01 -0.01 0.51 -0.75 4.49 4.24 1jeyB1 SER 462 HB2 0.01 0.10 0.18 -0.04 3.95 4.19 1jeyB1 SER 462 HB3 0.01 0.05 0.16 -0.04 3.93 4.10 1jeyB1 LEU 463 H 0.02 0.10 0.21 -0.55 8.37 8.15 1jeyB1 LEU 463 HA 0.03 0.22 0.78 -0.75 4.35 4.63 1jeyB1 LEU 463 HB2 0.06 -0.03 0.13 -0.04 1.64 1.76 1jeyB1 LEU 463 HB3 0.11 -0.10 0.22 -0.04 1.64 1.82 1jeyB1 LEU 463 HG 0.03 0.19 -0.01 -0.04 1.64 1.81 1jeyB1 LEU 463 HD13 0.16 -0.00 0.05 -0.04 0.93 1.09 1jeyB1 LEU 463 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 1jeyB1 ALA 464 H 0.02 0.20 -0.16 -0.55 8.40 7.92 1jeyB1 ALA 464 HA 0.04 0.24 0.96 -0.75 4.34 4.82 1jeyB1 ALA 464 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.30 1jeyB1 LYS 465 H 0.03 0.36 0.23 -0.55 8.42 8.48 1jeyB1 LYS 465 HA 0.02 0.08 0.60 -0.75 4.32 4.26 1jeyB1 LYS 465 HB2 0.02 0.20 -0.11 -0.04 1.87 1.94 1jeyB1 LYS 465 HB3 0.03 0.02 -0.09 -0.04 1.79 1.71 1jeyB1 LYS 465 HG2 0.02 -0.12 -0.44 -0.04 1.46 0.88 1jeyB1 LYS 465 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 1jeyB1 LYS 465 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 1jeyB1 LYS 465 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1jeyB1 LYS 465 HE2 0.02 -0.13 -0.07 -0.04 2.99 2.77 1jeyB1 LYS 465 HE3 0.02 0.03 -0.06 -0.04 2.99 2.93 1jeyB1 LYS 466 H 0.01 0.20 0.08 -0.55 8.42 8.15 1jeyB1 LYS 466 HA 0.01 0.47 0.78 -0.75 4.32 4.83 1jeyB1 LYS 466 HB2 0.01 -0.03 0.22 -0.04 1.87 2.03 1jeyB1 LYS 466 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1jeyB1 LYS 466 HG2 0.01 0.06 -0.18 -0.04 1.46 1.31 1jeyB1 LYS 466 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.38 1jeyB1 LYS 466 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1jeyB1 LYS 466 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1jeyB1 LYS 466 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1jeyB1 LYS 466 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1jeyB1 ASP 467 H 0.02 0.36 0.03 -0.55 8.40 8.26 1jeyB1 ASP 467 HA 0.01 0.12 0.66 -0.75 4.63 4.67 1jeyB1 ASP 467 HB2 0.02 0.03 -0.05 -0.04 2.71 2.68 1jeyB1 ASP 467 HB3 0.02 0.07 -0.01 -0.04 2.70 2.73 1jeyB1 GLU 468 H 0.01 0.16 0.12 -0.55 8.60 8.35 1jeyB1 GLU 468 HA 0.01 0.03 0.28 -0.75 4.29 3.86 1jeyB1 GLU 468 HB2 0.01 0.10 -0.24 -0.04 2.09 1.92 1jeyB1 GLU 468 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 1jeyB1 GLU 468 HG2 0.01 0.01 0.03 -0.04 2.34 2.36 1jeyB1 GLU 468 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.18 1jeyB1 LYS 469 H 0.01 -0.01 -0.64 -0.55 8.42 7.22 1jeyB1 LYS 469 HA 0.01 -0.04 0.25 -0.75 4.32 3.78 1jeyB1 LYS 469 HB2 0.00 0.01 -0.05 -0.04 1.87 1.80 1jeyB1 LYS 469 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1jeyB1 LYS 469 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 1jeyB1 LYS 469 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1jeyB1 LYS 469 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1jeyB1 LYS 469 HD3 0.01 0.07 0.07 -0.04 1.68 1.79 1jeyB1 LYS 469 HE2 0.01 -0.01 0.06 -0.04 2.99 3.00 1jeyB1 LYS 469 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 1jeyB1 THR 470 H 0.01 0.02 0.01 -0.55 8.28 7.77 1jeyB1 THR 470 HA 0.00 0.15 0.63 -0.75 4.39 4.42 1jeyB1 THR 470 HB -0.00 -0.04 0.17 -0.04 4.32 4.42 1jeyB1 THR 470 HG23 0.00 0.14 -0.06 -0.04 1.22 1.26 1jeyB1 ASP 471 H 0.00 0.07 0.08 -0.55 8.40 8.00 1jeyB1 ASP 471 HA 0.00 0.02 0.29 -0.75 4.63 4.19 1jeyB1 ASP 471 HB2 0.00 0.25 0.09 -0.04 2.71 3.01 1jeyB1 ASP 471 HB3 0.00 -0.02 0.16 -0.04 2.70 2.81 1jeyB1 THR 472 H 0.01 -0.11 -0.66 -0.55 8.28 6.97 1jeyB1 THR 472 HA 0.01 0.15 0.61 -0.75 4.39 4.40 1jeyB1 THR 472 HB 0.01 0.00 -0.10 -0.04 4.32 4.19 1jeyB1 THR 472 HG23 0.01 0.02 -0.16 -0.04 1.22 1.04 1jeyB1 LEU 473 H 0.01 0.18 0.13 -0.55 8.37 8.14 1jeyB1 LEU 473 HA 0.02 0.09 0.62 -0.75 4.35 4.32 1jeyB1 LEU 473 HB2 0.02 0.00 0.13 -0.04 1.64 1.75 1jeyB1 LEU 473 HB3 0.02 0.00 -0.12 -0.04 1.64 1.50 1jeyB1 LEU 473 HG 0.01 0.04 -0.09 -0.04 1.64 1.56 1jeyB1 LEU 473 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1jeyB1 LEU 473 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1jeyB1 GLU 474 H 0.02 0.82 0.34 -0.55 8.60 9.23 1jeyB1 GLU 474 HA 0.03 0.13 0.79 -0.75 4.29 4.48 1jeyB1 GLU 474 HB2 0.03 -0.00 0.20 -0.04 2.09 2.28 1jeyB1 GLU 474 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 1jeyB1 GLU 474 HG2 0.02 0.01 -0.04 -0.04 2.34 2.28 1jeyB1 GLU 474 HG3 0.03 -0.11 -0.04 -0.04 2.34 2.18 1jeyB1 ASP 475 H 0.04 0.18 0.13 -0.55 8.40 8.21 1jeyB1 ASP 475 HA 0.05 0.10 0.70 -0.75 4.63 4.72 1jeyB1 ASP 475 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1jeyB1 ASP 475 HB3 0.05 0.02 0.15 -0.04 2.70 2.88 1jeyB1 LEU 476 H 0.07 0.68 0.35 -0.55 8.37 8.92 1jeyB1 LEU 476 HA 0.10 0.09 0.56 -0.75 4.35 4.35 1jeyB1 LEU 476 HB2 0.06 0.07 -0.02 -0.04 1.64 1.71 1jeyB1 LEU 476 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 1jeyB1 LEU 476 HG 0.05 -0.01 -0.26 -0.04 1.64 1.38 1jeyB1 LEU 476 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 1jeyB1 LEU 476 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.74 1jeyB1 PHE 477 H 0.13 0.03 -0.24 -0.55 8.34 7.72 1jeyB1 PHE 477 HA -0.25 0.24 0.65 -0.75 4.62 4.50 1jeyB1 PHE 477 HB2 -0.10 0.02 -0.15 -0.04 3.15 2.89 1jeyB1 PHE 477 HB3 -0.07 -0.07 0.19 -0.04 3.06 3.06 1jeyB1 PHE 477 HD2 -0.53 -0.00 0.05 -0.04 7.28 6.75 1jeyB1 PHE 477 HE2 -0.19 0.13 -0.11 -0.04 7.38 7.17 1jeyB1 PHE 477 HZ -0.02 0.12 -0.49 -0.04 7.32 6.89 1jeyB1 PRO 478 HA -0.06 0.01 0.54 -0.51 4.44 4.43 1jeyB1 PRO 478 HB2 0.04 -0.02 0.17 -0.04 2.28 2.44 1jeyB1 PRO 478 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 1jeyB1 PRO 478 HG2 0.11 0.05 0.05 -0.04 2.03 2.20 1jeyB1 PRO 478 HG3 0.08 0.14 0.01 -0.04 2.03 2.22 1jeyB1 PRO 478 HD2 0.15 0.17 -0.02 -0.04 3.68 3.94 1jeyB1 PRO 478 HD3 0.15 0.20 -0.37 -0.04 3.65 3.59 1jeyB1 THR 479 H -0.26 0.30 0.27 -0.55 8.28 8.03 1jeyB1 THR 479 HA -0.28 0.17 0.35 -0.75 4.39 3.87 1jeyB1 THR 479 HB -0.24 0.04 0.09 -0.04 4.32 4.17 1jeyB1 THR 479 HG23 -0.74 0.07 0.07 -0.04 1.22 0.58 1jeyB1 THR 480 H -0.05 0.04 -0.20 -0.55 8.28 7.51 1jeyB1 THR 480 HA -0.01 0.16 0.44 -0.75 4.39 4.22 1jeyB1 THR 480 HB 0.02 0.03 0.11 -0.04 4.32 4.43 1jeyB1 THR 480 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1jeyB1 LYS 481 H 0.01 0.33 -0.44 -0.55 8.42 7.76 1jeyB1 LYS 481 HA 0.06 0.07 0.74 -0.75 4.32 4.44 1jeyB1 LYS 481 HB2 0.08 0.19 0.08 -0.04 1.87 2.17 1jeyB1 LYS 481 HB3 0.08 -0.07 0.11 -0.04 1.79 1.88 1jeyB1 LYS 481 HG2 0.07 -0.03 -0.04 -0.04 1.46 1.42 1jeyB1 LYS 481 HG3 0.05 -0.10 -0.07 -0.04 1.46 1.30 1jeyB1 LYS 481 HD2 0.09 0.07 0.04 -0.04 1.69 1.85 1jeyB1 LYS 481 HD3 0.09 -0.02 0.02 -0.04 1.68 1.74 1jeyB1 LYS 481 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1jeyB1 LYS 481 HE3 0.06 -0.05 0.01 -0.04 2.99 2.97 1jeyB1 ILE 482 H 0.02 0.17 -0.14 -0.55 8.25 7.75 1jeyB1 ILE 482 HA 0.08 0.31 0.53 -0.75 4.18 4.35 1jeyB1 ILE 482 HB -0.00 0.03 0.13 -0.04 1.89 2.01 1jeyB1 ILE 482 HG12 0.19 0.09 0.06 -0.04 1.49 1.79 1jeyB1 ILE 482 HG13 0.09 -0.11 0.04 -0.04 1.21 1.19 1jeyB1 ILE 482 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 1jeyB1 ILE 482 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 1jeyB1 PRO 483 HA 0.08 0.05 0.49 -0.51 4.44 4.55 1jeyB1 PRO 483 HB2 0.13 -0.04 -0.13 -0.04 2.28 2.20 1jeyB1 PRO 483 HB3 0.13 -0.01 -0.09 -0.04 2.02 2.01 1jeyB1 PRO 483 HG2 0.09 0.00 -0.03 -0.04 2.03 2.05 1jeyB1 PRO 483 HG3 0.13 0.13 -0.15 -0.04 2.03 2.10 1jeyB1 PRO 483 HD2 0.09 0.14 -0.10 -0.04 3.68 3.76 1jeyB1 PRO 483 HD3 0.09 0.12 -0.22 -0.04 3.65 3.60 1jeyB1 ASN 484 H 0.12 0.10 0.10 -0.55 8.53 8.30 1jeyB1 ASN 484 HA -0.05 0.16 0.41 -0.75 4.76 4.53 1jeyB1 ASN 484 HB2 0.05 0.09 0.15 -0.04 2.88 3.13 1jeyB1 ASN 484 HB3 0.05 -0.08 0.17 -0.04 2.79 2.90 1jeyB1 ASN 484 HD21 -0.23 0.00 0.02 -0.04 7.03 6.77 1jeyB1 ASN 484 HD22 -0.07 0.07 0.05 -0.04 7.74 7.74 1jeyB1 PRO 485 HA -0.12 0.05 0.34 -0.51 4.44 4.19 1jeyB1 PRO 485 HB2 -0.26 -0.03 -0.02 -0.04 2.28 1.92 1jeyB1 PRO 485 HB3 -0.18 0.13 0.10 -0.04 2.02 2.03 1jeyB1 PRO 485 HG2 -0.19 -0.06 0.05 -0.04 2.03 1.78 1jeyB1 PRO 485 HG3 -0.15 0.10 0.05 -0.04 2.03 1.99 1jeyB1 PRO 485 HD2 -0.11 0.02 0.22 -0.04 3.68 3.76 1jeyB1 PRO 485 HD3 -0.08 0.35 0.22 -0.04 3.65 4.10 1jeyB1 ARG 486 H -0.33 0.14 -0.36 -0.55 8.46 7.36 1jeyB1 ARG 486 HA -0.26 0.07 0.33 -0.75 4.34 3.72 1jeyB1 ARG 486 HB2 -0.30 0.02 0.05 -0.04 1.90 1.63 1jeyB1 ARG 486 HB3 -0.32 0.03 0.05 -0.04 1.80 1.52 1jeyB1 ARG 486 HG2 -1.06 -0.03 -0.05 -0.04 1.67 0.49 1jeyB1 ARG 486 HG3 -1.08 0.02 -0.30 -0.04 1.67 0.27 1jeyB1 ARG 486 HD2 -0.37 0.02 -0.01 -0.04 3.22 2.82 1jeyB1 ARG 486 HD3 -0.60 0.03 -0.04 -0.04 3.22 2.57 1jeyB1 PHE 487 H -0.49 0.40 -0.23 -0.55 8.34 7.47 1jeyB1 PHE 487 HA -0.55 0.08 0.49 -0.75 4.62 3.88 1jeyB1 PHE 487 HB2 -0.23 0.10 0.10 -0.04 3.15 3.09 1jeyB1 PHE 487 HB3 -0.53 0.02 -0.04 -0.04 3.06 2.47 1jeyB1 PHE 487 HD2 -0.17 0.02 -0.01 -0.04 7.28 7.07 1jeyB1 PHE 487 HE2 -0.06 -0.03 -0.16 -0.04 7.38 7.09 1jeyB1 PHE 487 HZ -0.05 0.13 -0.48 -0.04 7.32 6.89 1jeyB1 GLN 488 H -0.08 0.27 -0.05 -0.55 8.47 8.06 1jeyB1 GLN 488 HA -0.01 0.06 0.43 -0.75 4.36 4.08 1jeyB1 GLN 488 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 1jeyB1 GLN 488 HB3 0.09 -0.01 0.03 -0.04 2.02 2.08 1jeyB1 GLN 488 HG2 0.18 -0.03 -0.02 -0.04 2.40 2.49 1jeyB1 GLN 488 HG3 0.19 0.10 0.01 -0.04 2.39 2.65 1jeyB1 GLN 488 HE21 0.33 0.01 0.02 -0.04 6.97 7.29 1jeyB1 GLN 488 HE22 0.22 -0.02 0.06 -0.04 7.69 7.91 1jeyB1 ARG 489 H -0.18 0.36 -0.46 -0.55 8.46 7.62 1jeyB1 ARG 489 HA -0.09 0.02 0.46 -0.75 4.34 3.97 1jeyB1 ARG 489 HB2 -0.19 0.00 0.05 -0.04 1.90 1.72 1jeyB1 ARG 489 HB3 -0.19 0.08 0.11 -0.04 1.80 1.76 1jeyB1 ARG 489 HG2 -0.14 -0.02 -0.06 -0.04 1.67 1.40 1jeyB1 ARG 489 HG3 -0.10 0.03 -0.31 -0.04 1.67 1.25 1jeyB1 ARG 489 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.10 1jeyB1 ARG 489 HD3 -0.13 -0.08 0.00 -0.04 3.22 2.97 1jeyB1 LEU 490 H -0.22 0.54 -0.09 -0.55 8.37 8.05 1jeyB1 LEU 490 HA -0.03 0.01 0.43 -0.75 4.35 4.01 1jeyB1 LEU 490 HB2 -0.09 0.02 0.17 -0.04 1.64 1.70 1jeyB1 LEU 490 HB3 -0.31 0.15 0.28 -0.04 1.64 1.71 1jeyB1 LEU 490 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 1jeyB1 LEU 490 HD13 0.12 -0.02 0.03 -0.04 0.93 1.02 1jeyB1 LEU 490 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1jeyB1 PHE 491 H -0.26 0.59 -0.15 -0.55 8.34 7.96 1jeyB1 PHE 491 HA -0.47 0.01 0.37 -0.75 4.62 3.78 1jeyB1 PHE 491 HB2 0.10 0.07 0.08 -0.04 3.15 3.36 1jeyB1 PHE 491 HB3 0.26 -0.06 -0.06 -0.04 3.06 3.16 1jeyB1 PHE 491 HD2 -0.06 -0.04 -0.13 -0.04 7.28 7.01 1jeyB1 PHE 491 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1jeyB1 PHE 491 HZ -0.09 0.01 -0.07 -0.04 7.32 7.13 1jeyB1 GLN 492 H 0.12 0.52 -0.23 -0.55 8.47 8.34 1jeyB1 GLN 492 HA 0.18 -0.02 0.39 -0.75 4.36 4.15 1jeyB1 GLN 492 HB2 0.09 -0.03 0.13 -0.04 2.15 2.30 1jeyB1 GLN 492 HB3 0.03 0.16 0.19 -0.04 2.02 2.36 1jeyB1 GLN 492 HG2 0.05 0.02 -0.39 -0.04 2.40 2.04 1jeyB1 GLN 492 HG3 0.08 -0.06 0.00 -0.04 2.39 2.37 1jeyB1 GLN 492 HE21 -0.02 0.27 -0.07 -0.04 6.97 7.11 1jeyB1 GLN 492 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.54 1jeyB1 CYS 493 H 0.04 0.43 -0.30 -0.55 8.50 8.12 1jeyB1 CYS 493 HA 0.08 0.05 0.49 -0.75 4.58 4.45 1jeyB1 CYS 493 HB2 0.04 0.12 0.21 -0.04 2.97 3.30 1jeyB1 CYS 493 HB3 0.06 -0.05 0.00 -0.04 2.97 2.95 1jeyB1 LEU 494 H -0.02 0.76 0.10 -0.55 8.37 8.67 1jeyB1 LEU 494 HA 0.08 0.00 0.36 -0.75 4.35 4.04 1jeyB1 LEU 494 HB2 -0.82 0.05 0.14 -0.04 1.64 0.97 1jeyB1 LEU 494 HB3 -0.42 -0.04 -0.01 -0.04 1.64 1.12 1jeyB1 LEU 494 HG -0.09 0.15 0.04 -0.04 1.64 1.69 1jeyB1 LEU 494 HD13 -0.43 -0.02 -0.05 -0.04 0.93 0.39 1jeyB1 LEU 494 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 1jeyB1 LEU 495 H 0.15 0.62 -0.31 -0.55 8.37 8.28 1jeyB1 LEU 495 HA 0.45 -0.02 0.46 -0.75 4.35 4.48 1jeyB1 LEU 495 HB2 0.52 -0.02 0.07 -0.04 1.64 2.16 1jeyB1 LEU 495 HB3 0.28 0.15 0.11 -0.04 1.64 2.14 1jeyB1 LEU 495 HG 0.23 0.01 -0.23 -0.04 1.64 1.61 1jeyB1 LEU 495 HD13 0.33 -0.03 0.01 -0.04 0.93 1.20 1jeyB1 LEU 495 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 1jeyB1 HIS 496 H 0.26 0.60 -0.05 -0.55 8.41 8.68 1jeyB1 HIS 496 HA 0.18 -0.07 0.36 -0.75 4.63 4.35 1jeyB1 HIS 496 HB2 0.06 0.16 0.22 -0.04 3.26 3.66 1jeyB1 HIS 496 HB3 0.06 0.04 0.15 -0.04 3.20 3.40 1jeyB1 HIS 496 HD2 -0.06 -0.05 0.01 -0.04 6.97 6.82 1jeyB1 HIS 496 HE1 -0.07 0.01 -0.08 -0.04 7.75 7.56 1jeyB1 ARG 497 H 0.18 0.66 -0.20 -0.55 8.46 8.56 1jeyB1 ARG 497 HA 0.13 0.19 0.27 -0.75 4.34 4.17 1jeyB1 ARG 497 HB2 0.12 -0.03 0.02 -0.04 1.90 1.97 1jeyB1 ARG 497 HB3 0.11 0.05 0.03 -0.04 1.80 1.95 1jeyB1 ARG 497 HG2 0.08 -0.09 -0.03 -0.04 1.67 1.59 1jeyB1 ARG 497 HG3 0.06 -0.03 -0.12 -0.04 1.67 1.53 1jeyB1 ARG 497 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 1jeyB1 ARG 497 HD3 0.08 0.15 0.06 -0.04 3.22 3.46 1jeyB1 ALA 498 H 0.09 0.33 -0.37 -0.55 8.40 7.90 1jeyB1 ALA 498 HA -0.07 0.02 0.47 -0.75 4.34 4.01 1jeyB1 ALA 498 HB3 -0.15 -0.01 0.13 -0.04 1.41 1.34 1jeyB1 LEU 499 H 0.05 0.58 0.01 -0.55 8.37 8.48 1jeyB1 LEU 499 HA -0.14 0.04 0.59 -0.75 4.35 4.08 1jeyB1 LEU 499 HB2 0.05 0.07 0.00 -0.04 1.64 1.72 1jeyB1 LEU 499 HB3 -0.25 -0.07 0.10 -0.04 1.64 1.38 1jeyB1 LEU 499 HG 0.12 0.16 0.04 -0.04 1.64 1.91 1jeyB1 LEU 499 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.89 1jeyB1 LEU 499 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1jeyB1 HIS 500 H 0.02 0.43 -0.50 -0.55 8.41 7.81 1jeyB1 HIS 500 HA -0.06 0.04 0.67 -0.75 4.63 4.53 1jeyB1 HIS 500 HB2 -0.33 0.15 0.17 -0.04 3.26 3.20 1jeyB1 HIS 500 HB3 -0.09 -0.15 0.11 -0.04 3.20 3.02 1jeyB1 HIS 500 HD2 -0.05 -0.08 0.00 -0.04 6.97 6.80 1jeyB1 HIS 500 HE1 -0.07 -0.05 -0.09 -0.04 7.75 7.50 1jeyB1 PRO 501 HA 0.04 0.21 0.51 -0.51 4.44 4.70 1jeyB1 PRO 501 HB2 0.01 -0.04 0.00 -0.04 2.28 2.21 1jeyB1 PRO 501 HB3 -0.00 0.09 0.13 -0.04 2.02 2.20 1jeyB1 PRO 501 HG2 -0.00 -0.10 0.07 -0.04 2.03 1.96 1jeyB1 PRO 501 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1jeyB1 PRO 501 HD2 -0.05 0.07 0.02 -0.04 3.68 3.67 1jeyB1 PRO 501 HD3 -0.05 0.32 -0.09 -0.04 3.65 3.79 1jeyB1 ARG 502 H 0.04 0.04 -0.18 -0.55 8.46 7.80 1jeyB1 ARG 502 HA 0.03 0.13 0.59 -0.75 4.34 4.33 1jeyB1 ARG 502 HB2 0.04 -0.02 0.01 -0.04 1.90 1.89 1jeyB1 ARG 502 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 1jeyB1 ARG 502 HG2 0.01 0.02 -0.03 -0.04 1.67 1.64 1jeyB1 ARG 502 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.61 1jeyB1 ARG 502 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1jeyB1 ARG 502 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1jeyB1 GLU 503 H 0.09 0.13 -0.29 -0.55 8.60 7.99 1jeyB1 GLU 503 HA 0.07 0.03 0.53 -0.75 4.29 4.16 1jeyB1 GLU 503 HB2 0.15 0.16 0.08 -0.04 2.09 2.43 1jeyB1 GLU 503 HB3 0.21 0.12 -0.01 -0.04 1.99 2.27 1jeyB1 GLU 503 HG2 0.09 -0.13 -0.03 -0.04 2.34 2.23 1jeyB1 GLU 503 HG3 0.06 -0.01 0.00 -0.04 2.34 2.35 1jeyB1 PRO 504 HA 0.03 0.07 0.45 -0.51 4.44 4.47 1jeyB1 PRO 504 HB2 -0.01 0.03 0.07 -0.04 2.28 2.34 1jeyB1 PRO 504 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1jeyB1 PRO 504 HG2 0.01 0.06 -0.06 -0.04 2.03 2.00 1jeyB1 PRO 504 HG3 0.01 -0.03 0.04 -0.04 2.03 2.01 1jeyB1 PRO 504 HD2 0.05 0.02 0.19 -0.04 3.68 3.90 1jeyB1 PRO 504 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1jeyB1 LEU 505 H -0.01 0.01 0.10 -0.55 8.37 7.91 1jeyB1 LEU 505 HA -0.08 0.16 0.42 -0.75 4.35 4.10 1jeyB1 LEU 505 HB2 -0.04 -0.08 0.06 -0.04 1.64 1.54 1jeyB1 LEU 505 HB3 -0.05 0.08 0.03 -0.04 1.64 1.66 1jeyB1 LEU 505 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 1jeyB1 LEU 505 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1jeyB1 LEU 505 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 1jeyB1 PRO 506 HA -0.18 0.09 0.49 -0.51 4.44 4.34 1jeyB1 PRO 506 HB2 -0.17 0.07 0.01 -0.04 2.28 2.14 1jeyB1 PRO 506 HB3 -0.61 0.02 0.07 -0.04 2.02 1.45 1jeyB1 PRO 506 HG2 -0.15 -0.01 -0.08 -0.04 2.03 1.75 1jeyB1 PRO 506 HG3 -0.29 0.04 -0.02 -0.04 2.03 1.72 1jeyB1 PRO 506 HD2 -0.17 -0.00 0.17 -0.04 3.68 3.63 1jeyB1 PRO 506 HD3 -0.85 0.21 0.16 -0.04 3.65 3.12 1jeyB1 PRO 507 HA 0.00 0.07 0.49 -0.51 4.44 4.50 1jeyB1 PRO 507 HB2 0.06 0.04 0.03 -0.04 2.28 2.37 1jeyB1 PRO 507 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1jeyB1 PRO 507 HG2 0.01 0.02 -0.04 -0.04 2.03 1.99 1jeyB1 PRO 507 HG3 0.01 0.01 0.04 -0.04 2.03 2.04 1jeyB1 PRO 507 HD2 -0.06 0.07 0.18 -0.04 3.68 3.82 1jeyB1 PRO 507 HD3 -0.04 0.16 0.15 -0.04 3.65 3.88 1jeyB1 ILE 508 H 0.08 0.07 0.10 -0.55 8.25 7.95 1jeyB1 ILE 508 HA -0.07 0.04 0.36 -0.75 4.18 3.77 1jeyB1 ILE 508 HB 0.30 -0.02 0.06 -0.04 1.89 2.19 1jeyB1 ILE 508 HG12 -0.16 0.02 0.02 -0.04 1.49 1.32 1jeyB1 ILE 508 HG13 0.01 -0.01 0.07 -0.04 1.21 1.24 1jeyB1 ILE 508 HG23 -0.58 0.04 -0.13 -0.04 0.93 0.21 1jeyB1 ILE 508 HD13 -0.08 0.00 -0.01 -0.04 0.88 0.75 1jeyB1 GLN 509 H -0.11 0.10 0.16 -0.55 8.47 8.07 1jeyB1 GLN 509 HA 0.03 0.12 0.50 -0.75 4.36 4.26 1jeyB1 GLN 509 HB2 -0.30 -0.04 0.13 -0.04 2.15 1.90 1jeyB1 GLN 509 HB3 -0.02 -0.09 0.07 -0.04 2.02 1.94 1jeyB1 GLN 509 HG2 0.06 0.03 0.04 -0.04 2.40 2.50 1jeyB1 GLN 509 HG3 -0.01 0.10 0.07 -0.04 2.39 2.50 1jeyB1 GLN 509 HE21 0.17 0.03 0.00 -0.04 6.97 7.12 1jeyB1 GLN 509 HE22 0.14 -0.00 0.01 -0.04 7.69 7.80 1jeyB1 GLN 510 H 0.10 0.18 0.18 -0.55 8.47 8.38 1jeyB1 GLN 510 HA 0.26 0.11 0.37 -0.75 4.36 4.34 1jeyB1 GLN 510 HB2 0.11 -0.03 0.15 -0.04 2.15 2.34 1jeyB1 GLN 510 HB3 0.11 0.04 -0.03 -0.04 2.02 2.09 1jeyB1 GLN 510 HG2 0.11 0.05 0.07 -0.04 2.40 2.59 1jeyB1 GLN 510 HG3 0.07 0.02 0.04 -0.04 2.39 2.48 1jeyB1 GLN 510 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 1jeyB1 GLN 510 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1jeyB1 HIS 511 H 0.18 0.06 -0.15 -0.55 8.41 7.95 1jeyB1 HIS 511 HA 0.04 0.34 0.39 -0.75 4.63 4.65 1jeyB1 HIS 511 HB2 0.02 0.07 -0.19 -0.04 3.26 3.13 1jeyB1 HIS 511 HB3 0.03 -0.11 -0.01 -0.04 3.20 3.07 1jeyB1 HIS 511 HD2 0.03 0.15 -0.22 -0.04 6.97 6.88 1jeyB1 HIS 511 HE1 0.03 0.02 -0.02 -0.04 7.75 7.74 1jeyB1 ILE 512 H -0.48 0.10 -0.42 -0.55 8.25 6.90 1jeyB1 ILE 512 HA -0.15 0.12 0.34 -0.75 4.18 3.73 1jeyB1 ILE 512 HB -0.42 0.17 0.10 -0.04 1.89 1.70 1jeyB1 ILE 512 HG12 -0.69 -0.10 0.01 -0.04 1.49 0.66 1jeyB1 ILE 512 HG13 -0.31 -0.04 0.00 -0.04 1.21 0.82 1jeyB1 ILE 512 HG23 -0.42 0.00 -0.11 -0.04 0.93 0.36 1jeyB1 ILE 512 HD13 -0.14 0.02 -0.03 -0.04 0.88 0.69 1jeyB1 TRP 513 H -0.03 0.27 -0.12 -0.55 7.97 7.54 1jeyB1 TRP 513 HA -0.00 0.01 0.34 -0.75 4.62 4.22 1jeyB1 TRP 513 HB2 -0.02 0.06 0.11 -0.04 3.23 3.34 1jeyB1 TRP 513 HB3 -0.01 -0.01 -0.05 -0.04 3.23 3.12 1jeyB1 TRP 513 HD1 -0.03 0.04 -0.19 -0.04 7.22 6.99 1jeyB1 TRP 513 HE1 -0.03 -0.04 -0.05 -0.04 10.20 10.04 1jeyB1 TRP 513 HE3 0.00 0.04 0.00 -0.04 7.59 7.59 1jeyB1 TRP 513 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.32 1jeyB1 TRP 513 HZ3 -0.00 0.03 -0.03 -0.04 7.13 7.08 1jeyB1 TRP 513 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 1jeyB1 ASN 514 H 0.18 0.59 -0.28 -0.55 8.53 8.47 1jeyB1 ASN 514 HA 0.14 -0.04 0.31 -0.75 4.76 4.40 1jeyB1 ASN 514 HB2 0.10 0.24 0.03 -0.04 2.88 3.20 1jeyB1 ASN 514 HB3 0.05 -0.14 -0.30 -0.04 2.79 2.35 1jeyB1 ASN 514 HD21 0.03 -0.14 -0.11 -0.04 7.03 6.77 1jeyB1 ASN 514 HD22 0.03 0.44 -0.13 -0.04 7.74 8.03 1jeyB1 MET 515 H 0.12 0.40 -0.28 -0.55 8.47 8.16 1jeyB1 MET 515 HA 0.25 0.19 0.74 -0.75 4.52 4.95 1jeyB1 MET 515 HB2 0.17 -0.07 0.16 -0.04 2.15 2.37 1jeyB1 MET 515 HB3 0.10 0.04 0.13 -0.04 2.03 2.25 1jeyB1 MET 515 HG2 0.04 0.18 0.25 -0.04 2.63 3.06 1jeyB1 MET 515 HG3 0.07 -0.05 -0.14 -0.04 2.56 2.40 1jeyB1 MET 515 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.02 1jeyB1 LEU 516 H 0.18 0.31 -0.21 -0.55 8.37 8.11 1jeyB1 LEU 516 HA 0.22 0.10 0.65 -0.75 4.35 4.57 1jeyB1 LEU 516 HB2 0.21 0.04 0.06 -0.04 1.64 1.91 1jeyB1 LEU 516 HB3 0.14 -0.10 0.13 -0.04 1.64 1.77 1jeyB1 LEU 516 HG -0.05 0.28 0.01 -0.04 1.64 1.85 1jeyB1 LEU 516 HD13 -0.31 -0.06 -0.05 -0.04 0.93 0.46 1jeyB1 LEU 516 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.79 1jeyB1 ASN 517 H 0.23 0.23 -0.45 -0.55 8.53 8.00 1jeyB1 ASN 517 HA 0.07 0.11 0.86 -0.75 4.76 5.04 1jeyB1 ASN 517 HB2 0.08 0.03 0.03 -0.04 2.88 2.98 1jeyB1 ASN 517 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 1jeyB1 ASN 517 HD21 0.13 -0.10 -0.08 -0.04 7.03 6.95 1jeyB1 ASN 517 HD22 0.09 0.06 -0.00 -0.04 7.74 7.84 1jeyB1 PRO 518 HA -1.57 0.16 0.51 -0.51 4.44 3.03 1jeyB1 PRO 518 HB2 -0.36 0.03 0.06 -0.04 2.28 1.97 1jeyB1 PRO 518 HB3 -0.65 0.01 0.09 -0.04 2.02 1.42 1jeyB1 PRO 518 HG2 -0.17 -0.03 -0.06 -0.04 2.03 1.72 1jeyB1 PRO 518 HG3 -0.16 0.02 0.02 -0.04 2.03 1.86 1jeyB1 PRO 518 HD2 -0.11 0.04 0.17 -0.04 3.68 3.73 1jeyB1 PRO 518 HD3 -0.16 0.15 0.17 -0.04 3.65 3.77 1jeyB1 PRO 519 HA 0.00 0.16 0.62 -0.51 4.44 4.72 1jeyB1 PRO 519 HB2 -0.03 -0.25 0.18 -0.04 2.28 2.14 1jeyB1 PRO 519 HB3 0.03 0.12 0.30 -0.04 2.02 2.42 1jeyB1 PRO 519 HG2 0.00 -0.03 0.11 -0.04 2.03 2.08 1jeyB1 PRO 519 HG3 0.06 0.19 0.23 -0.04 2.03 2.47 1jeyB1 PRO 519 HD2 -0.24 0.02 0.19 -0.04 3.68 3.61 1jeyB1 PRO 519 HD3 -0.55 0.17 0.24 -0.04 3.65 3.47 1jeyB1 ALA 520 H -0.00 0.19 0.22 -0.55 8.40 8.26 1jeyB1 ALA 520 HA -0.03 0.09 0.38 -0.75 4.34 4.02 1jeyB1 ALA 520 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 1jeyB1 GLU 521 H -0.01 0.09 -0.39 -0.55 8.60 7.75 1jeyB1 GLU 521 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1jeyB1 GLU 521 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 1jeyB1 GLU 521 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1jeyB1 GLU 521 HG2 0.01 -0.06 0.08 -0.04 2.34 2.33 1jeyB1 GLU 521 HG3 0.02 0.06 0.05 -0.04 2.34 2.42 1jeyB1 VAL 522 H -0.04 0.21 -0.15 -0.55 8.24 7.71 1jeyB1 VAL 522 HA -0.03 0.13 0.38 -0.75 4.13 3.86 1jeyB1 VAL 522 HB -0.10 0.09 0.03 -0.04 2.12 2.11 1jeyB1 VAL 522 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 1jeyB1 VAL 522 HG23 -0.05 0.00 0.06 -0.04 0.95 0.92 1jeyB1 THR 523 H -0.05 0.36 -0.22 -0.55 8.28 7.82 1jeyB1 THR 523 HA -0.04 0.02 0.36 -0.75 4.39 3.98 1jeyB1 THR 523 HB -0.04 0.06 0.06 -0.04 4.32 4.36 1jeyB1 THR 523 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.08 1jeyB1 THR 524 H -0.02 0.52 -0.20 -0.55 8.28 8.03 1jeyB1 THR 524 HA -0.01 -0.01 0.44 -0.75 4.39 4.05 1jeyB1 THR 524 HB -0.01 0.12 0.16 -0.04 4.32 4.54 1jeyB1 THR 524 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.09 1jeyB1 LYS 525 H -0.01 0.56 -0.03 -0.55 8.42 8.38 1jeyB1 LYS 525 HA -0.01 -0.04 0.45 -0.75 4.32 3.96 1jeyB1 LYS 525 HB2 -0.01 0.22 0.17 -0.04 1.87 2.21 1jeyB1 LYS 525 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 1jeyB1 LYS 525 HG2 -0.00 -0.11 0.08 -0.04 1.46 1.39 1jeyB1 LYS 525 HG3 -0.00 0.03 0.09 -0.04 1.46 1.53 1jeyB1 LYS 525 HD2 -0.00 0.13 0.06 -0.04 1.69 1.84 1jeyB1 LYS 525 HD3 -0.00 -0.01 0.11 -0.04 1.68 1.74 1jeyB1 LYS 525 HE2 0.00 -0.08 0.03 -0.04 2.99 2.90 1jeyB1 LYS 525 HE3 0.00 -0.05 0.00 -0.04 2.99 2.90 1jeyB1 SER 526 H -0.02 0.45 -0.31 -0.55 8.46 8.04 1jeyB1 SER 526 HA -0.01 0.03 0.44 -0.75 4.49 4.20 1jeyB1 SER 526 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.84 1jeyB1 SER 526 HB3 -0.02 0.09 0.00 -0.04 3.93 3.97 1jeyB1 GLN 527 H -0.01 0.39 -0.30 -0.55 8.47 8.01 1jeyB1 GLN 527 HA -0.01 -0.00 0.33 -0.75 4.36 3.92 1jeyB1 GLN 527 HB2 -0.01 0.02 0.15 -0.04 2.15 2.28 1jeyB1 GLN 527 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 1jeyB1 GLN 527 HG2 -0.01 0.26 0.22 -0.04 2.40 2.83 1jeyB1 GLN 527 HG3 -0.01 -0.08 0.07 -0.04 2.39 2.33 1jeyB1 GLN 527 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.80 1jeyB1 GLN 527 HE22 -0.02 0.60 0.17 -0.04 7.69 8.40 1jeyB1 ILE 528 H -0.00 0.24 -0.08 -0.55 8.25 7.86 1jeyB1 ILE 528 HA 0.00 -0.01 0.44 -0.75 4.18 3.86 1jeyB1 ILE 528 HB 0.00 0.13 0.14 -0.04 1.89 2.12 1jeyB1 ILE 528 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1jeyB1 ILE 528 HG13 -0.00 0.00 0.08 -0.04 1.21 1.25 1jeyB1 ILE 528 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 1jeyB1 ILE 528 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 1jeyB1 PRO 529 HA 0.02 -0.05 0.41 -0.51 4.44 4.32 1jeyB1 PRO 529 HB2 0.01 0.12 0.10 -0.04 2.28 2.47 1jeyB1 PRO 529 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.88 1jeyB1 PRO 529 HG2 0.00 0.11 0.05 -0.04 2.03 2.15 1jeyB1 PRO 529 HG3 0.01 -0.06 0.02 -0.04 2.03 1.95 1jeyB1 PRO 529 HD2 0.00 0.18 -0.15 -0.04 3.68 3.67 1jeyB1 PRO 529 HD3 0.00 0.00 0.13 -0.04 3.65 3.74 1jeyB1 LEU 530 H 0.00 0.91 -0.14 -0.55 8.37 8.59 1jeyB1 LEU 530 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 1jeyB1 LEU 530 HB2 -0.00 0.16 0.10 -0.04 1.64 1.86 1jeyB1 LEU 530 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.50 1jeyB1 LEU 530 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1jeyB1 LEU 530 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1jeyB1 LEU 530 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1jeyB1 SER 531 H 0.01 0.60 -0.10 -0.55 8.46 8.42 1jeyB1 SER 531 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 1jeyB1 SER 531 HB2 0.01 -0.09 0.10 -0.04 3.95 3.92 1jeyB1 SER 531 HB3 0.00 0.12 0.19 -0.04 3.93 4.21 1jeyB1 LYS 532 H 0.02 0.51 -0.08 -0.55 8.42 8.32 1jeyB1 LYS 532 HA 0.02 0.01 0.47 -0.75 4.32 4.06 1jeyB1 LYS 532 HB2 0.03 0.14 0.15 -0.04 1.87 2.15 1jeyB1 LYS 532 HB3 0.03 -0.07 0.03 -0.04 1.79 1.73 1jeyB1 LYS 532 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1jeyB1 LYS 532 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 1jeyB1 LYS 532 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 1jeyB1 LYS 532 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1jeyB1 LYS 532 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1jeyB1 LYS 532 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1jeyB1 ILE 533 H 0.06 0.50 -0.25 -0.55 8.25 8.02 1jeyB1 ILE 533 HA 0.27 -0.04 0.48 -0.75 4.18 4.13 1jeyB1 ILE 533 HB 0.06 0.17 0.19 -0.04 1.89 2.27 1jeyB1 ILE 533 HG12 0.26 -0.10 -0.07 -0.04 1.49 1.54 1jeyB1 ILE 533 HG13 0.11 0.06 -0.04 -0.04 1.21 1.30 1jeyB1 ILE 533 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 1jeyB1 ILE 533 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1jeyB1 LYS 534 H 0.06 0.49 -0.13 -0.55 8.42 8.28 1jeyB1 LYS 534 HA 0.07 0.07 0.39 -0.75 4.32 4.10 1jeyB1 LYS 534 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1jeyB1 LYS 534 HB3 0.03 0.10 0.12 -0.04 1.79 2.00 1jeyB1 LYS 534 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 1jeyB1 LYS 534 HG3 0.03 -0.00 0.08 -0.04 1.46 1.53 1jeyB1 LYS 534 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1jeyB1 LYS 534 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1jeyB1 LYS 534 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jeyB1 LYS 534 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1jeyB1 THR 535 H 0.04 0.27 -0.35 -0.55 8.28 7.69 1jeyB1 THR 535 HA 0.02 0.12 0.63 -0.75 4.39 4.40 1jeyB1 THR 535 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 1jeyB1 THR 535 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1jeyB1 LEU 536 H 0.03 0.36 -0.11 -0.55 8.37 8.10 1jeyB1 LEU 536 HA -0.12 0.03 0.55 -0.75 4.35 4.06 1jeyB1 LEU 536 HB2 -0.08 0.10 0.15 -0.04 1.64 1.76 1jeyB1 LEU 536 HB3 -0.44 -0.15 -0.01 -0.04 1.64 1.00 1jeyB1 LEU 536 HG -0.04 0.12 0.04 -0.04 1.64 1.72 1jeyB1 LEU 536 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.67 1jeyB1 LEU 536 HD23 -0.10 -0.04 -0.04 -0.04 0.89 0.67 1jeyB1 PHE 537 H 0.17 0.55 -0.17 -0.55 8.34 8.34 1jeyB1 PHE 537 HA 0.01 0.16 0.99 -0.75 4.62 5.02 1jeyB1 PHE 537 HB2 -0.00 0.10 0.15 -0.04 3.15 3.36 1jeyB1 PHE 537 HB3 0.00 0.00 -0.00 -0.04 3.06 3.02 1jeyB1 PHE 537 HD2 0.00 0.11 0.05 -0.04 7.28 7.40 1jeyB1 PHE 537 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1jeyB1 PHE 537 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.17 1jeyB1 PRO 538 HA 0.05 0.07 0.41 -0.51 4.44 4.46 1jeyB1 PRO 538 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.19 1jeyB1 PRO 538 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1jeyB1 PRO 538 HG2 0.06 -0.01 0.09 -0.04 2.03 2.13 1jeyB1 PRO 538 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1jeyB1 PRO 538 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 1jeyB1 PRO 538 HD3 -0.02 0.19 -0.03 -0.04 3.65 3.76 1jeyB1 LEU 539 H 0.04 0.21 0.18 -0.55 8.37 8.26 1jeyB1 LEU 539 HA 0.03 0.11 0.80 -0.75 4.35 4.54 1jeyB1 LEU 539 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1jeyB1 LEU 539 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 1jeyB1 LEU 539 HG 0.07 0.35 -0.31 -0.04 1.64 1.71 1jeyB1 LEU 539 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1jeyB1 LEU 539 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1jeyB1 ILE 540 H 0.02 0.26 0.10 -0.55 8.25 8.08 1jeyB1 ILE 540 HA 0.01 0.12 0.74 -0.75 4.18 4.29 1jeyB1 ILE 540 HB 0.01 0.03 -0.24 -0.04 1.89 1.66 1jeyB1 ILE 540 HG12 0.01 0.15 -0.11 -0.04 1.49 1.49 1jeyB1 ILE 540 HG13 0.01 -0.02 0.12 -0.04 1.21 1.28 1jeyB1 ILE 540 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1jeyB1 ILE 540 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 1jeyB1 GLU 541 H 0.00 0.13 0.11 -0.55 8.60 8.30 1jeyB1 GLU 541 HA -0.00 0.03 0.53 -0.75 4.29 4.09 1jeyB1 GLU 541 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 1jeyB1 GLU 541 HB3 -0.00 0.08 0.04 -0.04 1.99 2.07 1jeyB1 GLU 541 HG2 -0.00 0.02 0.00 -0.04 2.34 2.31 1jeyB1 GLU 541 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 1jeyB1 ALA 542 H -0.00 0.09 0.20 -0.55 8.40 8.14 1jeyB1 ALA 542 HA 0.01 0.01 0.44 -0.75 4.34 4.03 1jeyB1 ALA 542 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1jeyB1 LYS 543 H 0.00 -0.01 0.23 -0.55 8.42 8.09 1jeyB1 LYS 543 HA -0.00 0.23 0.86 -0.75 4.32 4.66 1jeyB1 LYS 543 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1jeyB1 LYS 543 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 1jeyB1 LYS 543 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1jeyB1 LYS 543 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1jeyB1 LYS 543 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1jeyB1 LYS 543 HD3 0.00 0.13 -0.40 -0.04 1.68 1.37 1jeyB1 LYS 543 HE2 0.00 0.19 -0.01 -0.04 2.99 3.14 1jeyB1 LYS 543 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.85 1jeyB1 LYS 544 H 0.00 -0.07 0.11 -0.55 8.42 7.90 1jeyB1 LYS 544 HA 0.00 0.27 0.84 -0.75 4.32 4.68 1jeyB1 LYS 544 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1jeyB1 LYS 544 HB3 0.00 -0.09 0.15 -0.04 1.79 1.81 1jeyB1 LYS 544 HG2 0.00 0.08 -0.07 -0.04 1.46 1.44 1jeyB1 LYS 544 HG3 0.00 -0.07 -0.09 -0.04 1.46 1.26 1jeyB1 LYS 544 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1jeyB1 LYS 544 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1jeyB1 LYS 544 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1jeyB1 LYS 544 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1jeyB1 LYS 545 H -0.00 0.14 0.04 -0.55 8.42 8.04 1jeyB1 LYS 545 HA -0.00 0.04 0.19 -0.75 4.32 3.79 1jeyB1 LYS 545 HB2 0.00 -0.04 -0.08 -0.04 1.87 1.71 1jeyB1 LYS 545 HB3 0.00 0.15 -0.19 -0.04 1.79 1.71 1jeyB1 LYS 545 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 1jeyB1 LYS 545 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 1jeyB1 LYS 545 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1jeyB1 LYS 545 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1jeyB1 LYS 545 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1jeyB1 LYS 545 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94