============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. TYR 16 0.840 103.278 41.163 177.515 -99.200 -91.000 TYR 23 0.840 100.013 39.785 167.500 -99.200 -91.000 PHE 24 1.000 96.144 39.325 171.147 -99.200 -91.000 HIS 31 0.900 102.137 38.787 160.724 -99.200 -91.000 PHE 53 1.000 114.989 45.629 168.680 -99.200 -91.000 TYR 55 0.840 114.071 39.629 159.006 -99.200 -91.000 PHE 59 1.000 109.319 41.710 156.425 -99.200 -91.000 TYR 62 0.840 112.849 50.829 156.404 -99.200 -91.000 TRP 71 1.040 102.407 47.895 160.604 -99.200 -91.000 TRP6 71 1.020 100.172 48.557 160.971 -99.200 -91.000 TYR 88 0.840 103.384 41.227 171.979 -99.200 -91.000 PHE 99 1.000 86.570 43.410 170.159 -99.200 -91.000 TRP 108 1.040 78.108 51.701 166.752 -99.200 -91.000 TRP6 108 1.020 76.411 52.299 168.282 -99.200 -91.000 HIS 111 0.900 82.729 57.587 160.818 -99.200 -91.000 TRP 125 1.040 77.671 57.042 141.051 -99.200 -91.000 TRP6 125 1.020 79.042 56.210 142.783 -99.200 -91.000 PHE 131 1.000 80.460 43.906 138.116 -99.200 -91.000 TYR 149 0.840 82.646 47.571 130.479 -99.200 -91.000 TYR 159 0.840 97.278 48.903 156.324 -99.200 -91.000 HIS 162 0.900 87.421 37.247 153.309 -99.200 -91.000 TYR 172 0.840 72.030 51.795 154.452 -99.200 -91.000 PHE 174 1.000 75.745 46.277 156.007 -99.200 -91.000 TRP 188 1.040 69.741 54.916 147.969 -99.200 -91.000 TRP6 188 1.020 67.585 55.011 148.925 -99.200 -91.000 TRP 215 1.040 61.842 40.008 159.020 -99.200 -91.000 TRP6 215 1.020 61.870 40.810 161.234 -99.200 -91.000 TYR 219 0.840 67.789 42.744 163.444 -99.200 -91.000 TYR 225 0.840 88.342 32.163 160.369 -99.200 -91.000 TRP 226 1.040 90.233 35.039 170.060 -99.200 -91.000 TRP6 226 1.020 90.105 33.002 171.247 -99.200 -91.000 TYR 230 0.840 75.840 33.754 166.173 -99.200 -91.000 TYR 251 0.840 79.334 15.686 163.316 -99.200 -91.000 TYR 256 0.840 84.435 23.892 175.843 -99.200 -91.000 HIS 257 0.900 87.498 23.063 168.912 -99.200 -91.000 HIS 269 0.900 66.809 34.680 149.752 -99.200 -91.000 TYR 270 0.840 61.729 28.609 150.895 -99.200 -91.000 PHE 274 1.000 71.316 37.396 159.776 -99.200 -91.000 TYR 289 0.840 66.529 38.050 160.660 -99.200 -91.000 PHE 305 1.000 88.285 19.412 159.336 -99.200 -91.000 HIS 307 0.900 86.320 28.020 154.307 -99.200 -91.000 HIS 315 0.900 67.471 32.616 146.150 -99.200 -91.000 TYR 317 0.840 65.812 21.781 149.603 -99.200 -91.000 PHE 318 1.000 74.592 26.801 153.926 -99.200 -91.000 HIS 350 0.900 87.113 27.874 147.790 -99.200 -91.000 PHE 357 1.000 74.761 23.417 135.393 -99.200 -91.000 HIS 359 0.900 73.144 17.555 132.861 -99.200 -91.000 PHE 362 1.000 72.922 13.933 135.043 -99.200 -91.000 TRP 366 1.040 75.535 24.737 144.638 -99.200 -91.000 TRP6 366 1.020 77.366 23.669 145.672 -99.200 -91.000 HIS 370 0.900 86.048 18.869 143.977 -99.200 -91.000 HIS 386 0.900 64.273 16.839 137.643 -99.200 -91.000 TRP 391 1.040 68.630 16.752 148.630 -99.200 -91.000 TRP6 391 1.020 69.119 18.926 147.843 -99.200 -91.000 PHE 397 1.000 81.751 18.422 134.246 -99.200 -91.000 PHE 406 1.000 86.010 32.234 144.621 -99.200 -91.000 HIS 410 0.900 72.455 35.911 135.208 -99.200 -91.000 TYR 415 0.840 78.579 29.551 126.324 -99.200 -91.000 TYR 417 0.840 81.780 32.030 131.766 -99.200 -91.000 PHE 435 1.000 83.667 22.317 131.807 -99.200 -91.000 PHE 449 1.000 88.641 22.230 129.440 -99.200 -91.000 TRP 457 1.040 91.679 37.200 125.345 -99.200 -91.000 TRP6 457 1.020 89.541 36.313 125.806 -99.200 -91.000 PHE 472 1.000 77.604 35.235 134.288 -99.200 -91.000 TRP 480 1.040 82.601 42.732 134.783 -99.200 -91.000 TRP6 480 1.020 83.123 44.803 135.784 -99.200 -91.000 PHE 481 1.000 86.270 34.814 134.614 -99.200 -91.000 TRP 484 1.040 95.609 38.650 143.929 -99.200 -91.000 TRP6 484 1.020 95.164 36.678 145.158 -99.200 -91.000 HIS 505 0.900 86.823 48.250 128.751 -99.200 -91.000 PHE 519 1.000 81.980 39.501 146.453 -99.200 -91.000 TYR 522 0.840 68.921 42.240 140.366 -99.200 -91.000 TYR 529 0.840 74.410 32.059 144.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcmB1 ALA 39 HA -0.01 -0.06 0.20 -0.75 4.34 3.72 1hcmB1 ALA 39 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1hcmB1 PRO 40 HA -0.01 0.10 0.33 -0.51 4.44 4.34 1hcmB1 PRO 40 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1hcmB1 PRO 40 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1hcmB1 PRO 40 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1hcmB1 PRO 40 HG3 -0.01 0.00 0.16 -0.04 2.03 2.13 1hcmB1 PRO 40 HD2 -0.01 0.18 0.17 -0.04 3.68 3.97 1hcmB1 PRO 40 HD3 -0.02 0.07 0.18 -0.04 3.65 3.85 1hcmB1 GLY 41 H -0.01 0.09 -0.23 -0.55 8.43 7.73 1hcmB1 GLY 41 HA2 -0.01 0.13 0.51 -0.51 4.01 4.13 1hcmB1 GLY 41 HA3 -0.01 -0.07 0.25 -0.51 4.01 3.67 1hcmB1 ALA 42 H -0.01 0.45 -0.37 -0.55 8.40 7.93 1hcmB1 ALA 42 HA -0.01 0.06 0.49 -0.75 4.34 4.13 1hcmB1 ALA 42 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1hcmB1 PRO 43 HA -0.01 0.11 0.41 -0.51 4.44 4.44 1hcmB1 PRO 43 HB2 -0.01 -0.05 0.13 -0.04 2.28 2.31 1hcmB1 PRO 43 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 1hcmB1 PRO 43 HG2 -0.01 0.01 0.10 -0.04 2.03 2.10 1hcmB1 PRO 43 HG3 -0.01 0.06 0.11 -0.04 2.03 2.16 1hcmB1 PRO 43 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1hcmB1 PRO 43 HD3 -0.01 0.15 0.23 -0.04 3.65 3.98 1hcmB1 GLU 44 H -0.01 0.04 -0.10 -0.55 8.60 7.98 1hcmB1 GLU 44 HA -0.01 0.17 0.57 -0.75 4.29 4.28 1hcmB1 GLU 44 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.98 1hcmB1 GLU 44 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 1hcmB1 GLU 44 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.31 1hcmB1 GLU 44 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.18 1hcmB1 GLY 45 H -0.01 0.15 -0.68 -0.55 8.43 7.35 1hcmB1 GLY 45 HA2 -0.01 -0.14 0.25 -0.51 4.01 3.60 1hcmB1 GLY 45 HA3 -0.01 0.27 0.17 -0.51 4.01 3.93 1hcmB1 VAL 46 H -0.01 0.05 0.11 -0.55 8.24 7.85 1hcmB1 VAL 46 HA -0.01 0.23 0.91 -0.75 4.13 4.51 1hcmB1 VAL 46 HB -0.00 -0.06 -0.08 -0.04 2.12 1.94 1hcmB1 VAL 46 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 1hcmB1 VAL 46 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.82 1hcmB1 SER 47 H -0.03 0.14 0.09 -0.55 8.46 8.12 1hcmB1 SER 47 HA -0.03 0.03 0.40 -0.75 4.49 4.14 1hcmB1 SER 47 HB2 -0.09 0.01 0.13 -0.04 3.95 3.96 1hcmB1 SER 47 HB3 -0.08 -0.03 0.19 -0.04 3.93 3.97 1hcmB1 ALA 48 H -0.01 0.25 0.43 -0.55 8.40 8.52 1hcmB1 ALA 48 HA 0.02 0.02 0.31 -0.75 4.34 3.94 1hcmB1 ALA 48 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.48 1hcmB1 LEU 49 H 0.06 0.15 0.17 -0.55 8.37 8.20 1hcmB1 LEU 49 HA 0.05 0.17 0.86 -0.75 4.35 4.68 1hcmB1 LEU 49 HB2 0.19 0.00 0.01 -0.04 1.64 1.80 1hcmB1 LEU 49 HB3 0.11 -0.13 0.03 -0.04 1.64 1.62 1hcmB1 LEU 49 HG 0.12 0.04 -0.08 -0.04 1.64 1.69 1hcmB1 LEU 49 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 1hcmB1 LEU 49 HD23 0.08 0.02 -0.07 -0.04 0.89 0.89 1hcmB1 SER 50 H 0.05 0.10 0.15 -0.55 8.46 8.22 1hcmB1 SER 50 HA 0.03 0.17 0.43 -0.75 4.49 4.37 1hcmB1 SER 50 HB2 0.03 0.02 0.17 -0.04 3.95 4.14 1hcmB1 SER 50 HB3 0.03 0.14 0.16 -0.04 3.93 4.21 1hcmB1 ASP 51 H 0.03 0.19 0.19 -0.55 8.40 8.27 1hcmB1 ASP 51 HA 0.06 0.16 0.41 -0.75 4.63 4.50 1hcmB1 ASP 51 HB2 0.03 -0.03 0.14 -0.04 2.71 2.80 1hcmB1 ASP 51 HB3 0.04 0.06 0.05 -0.04 2.70 2.81 1hcmB1 ALA 52 H 0.05 0.05 -0.17 -0.55 8.40 7.79 1hcmB1 ALA 52 HA 0.06 0.16 0.48 -0.75 4.34 4.30 1hcmB1 ALA 52 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1hcmB1 GLN 53 H 0.07 0.03 -0.25 -0.55 8.47 7.78 1hcmB1 GLN 53 HA 0.05 0.08 0.44 -0.75 4.36 4.18 1hcmB1 GLN 53 HB2 0.08 -0.02 0.14 -0.04 2.15 2.30 1hcmB1 GLN 53 HB3 0.07 0.07 -0.01 -0.04 2.02 2.11 1hcmB1 GLN 53 HG2 0.04 0.04 0.04 -0.04 2.40 2.48 1hcmB1 GLN 53 HG3 0.04 -0.06 0.04 -0.04 2.39 2.37 1hcmB1 GLN 53 HE21 0.03 0.06 0.02 -0.04 6.97 7.03 1hcmB1 GLN 53 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 1hcmB1 TYR 54 H 0.21 0.60 -0.21 -0.55 8.29 8.34 1hcmB1 TYR 54 HA 0.13 0.04 0.36 -0.75 4.56 4.34 1hcmB1 TYR 54 HB2 0.06 0.05 0.01 -0.04 3.06 3.15 1hcmB1 TYR 54 HB3 0.06 0.09 0.05 -0.04 2.98 3.15 1hcmB1 TYR 54 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.07 1hcmB1 TYR 54 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.81 1hcmB1 ASN 55 H 0.16 0.28 -0.44 -0.55 8.53 7.98 1hcmB1 ASN 55 HA 0.10 0.07 0.45 -0.75 4.76 4.62 1hcmB1 ASN 55 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 1hcmB1 ASN 55 HB3 0.07 -0.03 0.01 -0.04 2.79 2.80 1hcmB1 ASN 55 HD21 0.09 -0.09 -0.03 -0.04 7.03 6.96 1hcmB1 ASN 55 HD22 0.08 -0.12 0.04 -0.04 7.74 7.70 1hcmB1 GLU 56 H 0.03 0.33 -0.18 -0.55 8.60 8.23 1hcmB1 GLU 56 HA -0.01 0.07 0.49 -0.75 4.29 4.09 1hcmB1 GLU 56 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1hcmB1 GLU 56 HB3 -0.01 0.08 0.19 -0.04 1.99 2.21 1hcmB1 GLU 56 HG2 -0.05 0.00 -0.27 -0.04 2.34 1.98 1hcmB1 GLU 56 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1hcmB1 ALA 57 H -0.08 0.53 -0.07 -0.55 8.40 8.24 1hcmB1 ALA 57 HA -0.24 0.01 0.34 -0.75 4.34 3.69 1hcmB1 ALA 57 HB3 -0.24 0.02 -0.01 -0.04 1.41 1.14 1hcmB1 ASN 58 H -0.27 0.57 -0.17 -0.55 8.53 8.11 1hcmB1 ASN 58 HA -0.33 0.02 0.36 -0.75 4.76 4.07 1hcmB1 ASN 58 HB2 -0.25 0.23 0.17 -0.04 2.88 3.00 1hcmB1 ASN 58 HB3 0.04 0.05 0.10 -0.04 2.79 2.93 1hcmB1 ASN 58 HD21 0.30 0.06 -0.03 -0.04 7.03 7.32 1hcmB1 ASN 58 HD22 0.20 -0.01 -0.06 -0.04 7.74 7.83 1hcmB1 LYS 59 H -0.04 0.42 -0.35 -0.55 8.42 7.90 1hcmB1 LYS 59 HA 0.12 0.02 0.41 -0.75 4.32 4.12 1hcmB1 LYS 59 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 1hcmB1 LYS 59 HB3 -0.01 0.12 0.23 -0.04 1.79 2.09 1hcmB1 LYS 59 HG2 0.04 -0.01 -0.20 -0.04 1.46 1.24 1hcmB1 LYS 59 HG3 0.06 -0.02 0.02 -0.04 1.46 1.48 1hcmB1 LYS 59 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1hcmB1 LYS 59 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1hcmB1 LYS 59 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1hcmB1 LYS 59 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 1hcmB1 ILE 60 H -0.11 0.59 -0.04 -0.55 8.25 8.14 1hcmB1 ILE 60 HA -0.11 0.01 0.39 -0.75 4.18 3.72 1hcmB1 ILE 60 HB -0.22 0.11 0.16 -0.04 1.89 1.90 1hcmB1 ILE 60 HG12 -0.11 -0.01 0.02 -0.04 1.49 1.35 1hcmB1 ILE 60 HG13 -0.08 0.05 0.08 -0.04 1.21 1.21 1hcmB1 ILE 60 HG23 -0.31 -0.02 -0.13 -0.04 0.93 0.43 1hcmB1 ILE 60 HD13 -0.11 -0.04 -0.07 -0.04 0.88 0.63 1hcmB1 TYR 61 H -0.24 0.61 -0.24 -0.55 8.29 7.87 1hcmB1 TYR 61 HA -0.34 -0.02 0.34 -0.75 4.56 3.78 1hcmB1 TYR 61 HB2 -0.77 0.02 0.02 -0.04 3.06 2.29 1hcmB1 TYR 61 HB3 -0.64 0.10 0.11 -0.04 2.98 2.51 1hcmB1 TYR 61 HD2 -0.91 0.03 -0.13 -0.04 7.15 6.10 1hcmB1 TYR 61 HE2 -0.24 0.05 -0.11 -0.04 6.85 6.52 1hcmB1 PHE 62 H 0.03 0.56 -0.04 -0.55 8.34 8.34 1hcmB1 PHE 62 HA -0.10 -0.03 0.58 -0.75 4.62 4.32 1hcmB1 PHE 62 HB2 0.08 0.09 0.15 -0.04 3.15 3.44 1hcmB1 PHE 62 HB3 0.11 -0.01 0.06 -0.04 3.06 3.17 1hcmB1 PHE 62 HD2 0.10 0.05 0.05 -0.04 7.28 7.44 1hcmB1 PHE 62 HE2 0.09 -0.04 0.02 -0.04 7.38 7.41 1hcmB1 PHE 62 HZ 0.06 0.15 -0.19 -0.04 7.32 7.30 1hcmB1 GLU 63 H 0.04 0.50 -0.13 -0.55 8.60 8.47 1hcmB1 GLU 63 HA 0.09 0.16 0.62 -0.75 4.29 4.40 1hcmB1 GLU 63 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1hcmB1 GLU 63 HB3 0.07 -0.04 0.03 -0.04 1.99 2.02 1hcmB1 GLU 63 HG2 0.16 -0.03 -0.04 -0.04 2.34 2.39 1hcmB1 GLU 63 HG3 0.10 0.37 0.09 -0.04 2.34 2.86 1hcmB1 ARG 64 H -0.15 0.43 -0.08 -0.55 8.46 8.11 1hcmB1 ARG 64 HA 0.04 0.24 1.05 -0.75 4.34 4.92 1hcmB1 ARG 64 HB2 -0.41 0.03 0.00 -0.04 1.90 1.48 1hcmB1 ARG 64 HB3 -0.05 -0.06 0.12 -0.04 1.80 1.76 1hcmB1 ARG 64 HG2 0.04 0.12 -0.34 -0.04 1.67 1.45 1hcmB1 ARG 64 HG3 -0.10 -0.01 -0.11 -0.04 1.67 1.41 1hcmB1 ARG 64 HD2 -0.31 -0.04 -0.05 -0.04 3.22 2.79 1hcmB1 ARG 64 HD3 0.16 -0.00 -0.04 -0.04 3.22 3.30 1hcmB1 CYS 65 H -0.37 0.49 0.18 -0.55 8.50 8.25 1hcmB1 CYS 65 HA -0.05 0.21 1.10 -0.75 4.58 5.09 1hcmB1 CYS 65 HB2 -1.15 0.10 0.12 -0.04 2.97 2.00 1hcmB1 CYS 65 HB3 -0.12 -0.04 0.01 -0.04 2.97 2.77 1hcmB1 ALA 66 H -0.65 0.62 0.22 -0.55 8.40 8.04 1hcmB1 ALA 66 HA -0.21 0.02 0.16 -0.75 4.34 3.56 1hcmB1 ALA 66 HB3 -0.09 0.04 -0.09 -0.04 1.41 1.23 1hcmB1 GLY 67 H -0.07 0.12 -0.56 -0.55 8.43 7.38 1hcmB1 GLY 67 HA2 0.00 0.21 0.29 -0.51 4.01 4.00 1hcmB1 GLY 67 HA3 0.00 0.01 0.09 -0.51 4.01 3.61 1hcmB1 CYS 68 H -0.05 0.40 -0.20 -0.55 8.50 8.10 1hcmB1 CYS 68 HA -0.06 0.15 1.04 -0.75 4.58 4.96 1hcmB1 CYS 68 HB2 -0.25 0.10 0.04 -0.04 2.97 2.82 1hcmB1 CYS 68 HB3 -0.24 -0.11 0.03 -0.04 2.97 2.60 1hcmB1 HIS 69 H 0.00 0.55 0.05 -0.55 8.41 8.48 1hcmB1 HIS 69 HA 0.05 0.15 0.78 -0.75 4.63 4.85 1hcmB1 HIS 69 HB2 0.07 0.04 -0.10 -0.04 3.26 3.23 1hcmB1 HIS 69 HB3 0.11 -0.00 0.03 -0.04 3.20 3.29 1hcmB1 HIS 69 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 1hcmB1 HIS 69 HE1 -0.05 -0.12 -0.06 -0.04 7.75 7.47 1hcmB1 GLY 70 H 0.07 0.54 -0.17 -0.55 8.43 8.32 1hcmB1 GLY 70 HA2 0.10 0.13 0.28 -0.51 4.01 4.01 1hcmB1 GLY 70 HA3 0.11 0.02 0.43 -0.51 4.01 4.05 1hcmB1 VAL 71 H 0.09 0.19 0.09 -0.55 8.24 8.05 1hcmB1 VAL 71 HA 0.29 0.13 0.37 -0.75 4.13 4.17 1hcmB1 VAL 71 HB 0.02 0.06 0.08 -0.04 2.12 2.24 1hcmB1 VAL 71 HG13 0.16 0.01 -0.04 -0.04 0.97 1.07 1hcmB1 VAL 71 HG23 -0.48 0.01 -0.04 -0.04 0.95 0.40 1hcmB1 LEU 72 H 0.03 -0.00 -0.20 -0.55 8.37 7.65 1hcmB1 LEU 72 HA 0.00 0.33 0.80 -0.75 4.35 4.73 1hcmB1 LEU 72 HB2 -0.02 -0.08 0.05 -0.04 1.64 1.55 1hcmB1 LEU 72 HB3 -0.03 0.03 0.16 -0.04 1.64 1.77 1hcmB1 LEU 72 HG -0.15 -0.07 -0.11 -0.04 1.64 1.27 1hcmB1 LEU 72 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.83 1hcmB1 LEU 72 HD23 -0.08 0.06 -0.01 -0.04 0.89 0.82 1hcmB1 ARG 73 H 0.11 0.34 -0.55 -0.55 8.46 7.81 1hcmB1 ARG 73 HA 0.14 0.25 0.20 -0.75 4.34 4.18 1hcmB1 ARG 73 HB2 -0.07 0.13 -0.04 -0.04 1.90 1.87 1hcmB1 ARG 73 HB3 -0.06 -0.11 -0.04 -0.04 1.80 1.54 1hcmB1 ARG 73 HG2 -0.19 0.06 -0.27 -0.04 1.67 1.22 1hcmB1 ARG 73 HG3 -0.22 -0.00 -0.35 -0.04 1.67 1.05 1hcmB1 ARG 73 HD2 -0.32 -0.05 -0.08 -0.04 3.22 2.72 1hcmB1 ARG 73 HD3 -0.93 -0.06 -0.13 -0.04 3.22 2.06 1hcmB1 LYS 74 H 0.05 -0.07 -0.37 -0.55 8.42 7.47 1hcmB1 LYS 74 HA 0.03 0.04 0.51 -0.75 4.32 4.14 1hcmB1 LYS 74 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 1hcmB1 LYS 74 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 1hcmB1 LYS 74 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 1hcmB1 LYS 74 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 1hcmB1 LYS 74 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1hcmB1 LYS 74 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1hcmB1 LYS 74 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1hcmB1 LYS 74 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 1hcmB1 GLY 75 H 0.10 0.41 -0.38 -0.55 8.43 8.02 1hcmB1 GLY 75 HA2 0.13 0.05 0.11 -0.51 4.01 3.80 1hcmB1 GLY 75 HA3 0.08 0.07 0.33 -0.51 4.01 3.98 1hcmB1 ALA 76 H 0.03 0.44 0.02 -0.55 8.40 8.34 1hcmB1 ALA 76 HA 0.06 0.07 0.57 -0.75 4.34 4.28 1hcmB1 ALA 76 HB3 0.05 0.01 -0.02 -0.04 1.41 1.40 1hcmB1 THR 77 H -0.01 0.17 0.27 -0.55 8.28 8.16 1hcmB1 THR 77 HA 0.04 0.08 0.47 -0.75 4.39 4.23 1hcmB1 THR 77 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1hcmB1 THR 77 HG23 0.06 -0.00 0.08 -0.04 1.22 1.31 1hcmB1 GLY 78 H -0.12 0.44 0.02 -0.55 8.43 8.23 1hcmB1 GLY 78 HA2 -0.07 0.10 0.67 -0.51 4.01 4.21 1hcmB1 GLY 78 HA3 -0.50 -0.02 0.13 -0.51 4.01 3.12 1hcmB1 LYS 79 H 0.11 0.05 0.05 -0.55 8.42 8.08 1hcmB1 LYS 79 HA 0.07 0.10 0.38 -0.75 4.32 4.11 1hcmB1 LYS 79 HB2 0.03 -0.04 0.03 -0.04 1.87 1.86 1hcmB1 LYS 79 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 1hcmB1 LYS 79 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 1hcmB1 LYS 79 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1hcmB1 LYS 79 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1hcmB1 LYS 79 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1hcmB1 LYS 79 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1hcmB1 LYS 79 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.99 1hcmB1 ALA 80 H 0.05 0.05 0.11 -0.55 8.40 8.06 1hcmB1 ALA 80 HA 0.07 0.16 0.27 -0.75 4.34 4.08 1hcmB1 ALA 80 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1hcmB1 LEU 81 H 0.01 0.65 0.27 -0.55 8.37 8.75 1hcmB1 LEU 81 HA -0.06 0.13 0.82 -0.75 4.35 4.49 1hcmB1 LEU 81 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.60 1hcmB1 LEU 81 HB3 -0.12 -0.01 0.15 -0.04 1.64 1.62 1hcmB1 LEU 81 HG -0.18 0.22 -0.37 -0.04 1.64 1.27 1hcmB1 LEU 81 HD13 -0.66 -0.03 -0.08 -0.04 0.93 0.12 1hcmB1 LEU 81 HD23 -0.16 0.03 -0.14 -0.04 0.89 0.58 1hcmB1 THR 82 H -0.03 0.03 -0.03 -0.55 8.28 7.70 1hcmB1 THR 82 HA -0.07 0.25 0.59 -0.75 4.39 4.40 1hcmB1 THR 82 HB -0.04 -0.04 0.13 -0.04 4.32 4.34 1hcmB1 THR 82 HG23 -0.03 0.06 -0.03 -0.04 1.22 1.19 1hcmB1 PRO 83 HA -0.04 0.19 0.44 -0.51 4.44 4.52 1hcmB1 PRO 83 HB2 -0.04 -0.08 -0.00 -0.04 2.28 2.12 1hcmB1 PRO 83 HB3 -0.06 0.47 0.05 -0.04 2.02 2.44 1hcmB1 PRO 83 HG2 -0.04 -0.11 0.12 -0.04 2.03 1.95 1hcmB1 PRO 83 HG3 -0.06 0.03 0.09 -0.04 2.03 2.05 1hcmB1 PRO 83 HD2 -0.06 0.00 0.28 -0.04 3.68 3.87 1hcmB1 PRO 83 HD3 -0.09 0.36 0.24 -0.04 3.65 4.12 1hcmB1 ASP 84 H -0.03 0.10 -0.22 -0.55 8.40 7.70 1hcmB1 ASP 84 HA -0.02 0.08 0.39 -0.75 4.63 4.33 1hcmB1 ASP 84 HB2 -0.02 0.02 0.02 -0.04 2.71 2.69 1hcmB1 ASP 84 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1hcmB1 LEU 85 H -0.03 0.22 -0.20 -0.55 8.37 7.82 1hcmB1 LEU 85 HA -0.03 0.08 0.57 -0.75 4.35 4.22 1hcmB1 LEU 85 HB2 -0.03 0.12 -0.01 -0.04 1.64 1.68 1hcmB1 LEU 85 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 1hcmB1 LEU 85 HG -0.02 -0.10 -0.04 -0.04 1.64 1.44 1hcmB1 LEU 85 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1hcmB1 LEU 85 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1hcmB1 THR 86 H -0.03 0.53 -0.12 -0.55 8.28 8.11 1hcmB1 THR 86 HA -0.02 -0.01 0.36 -0.75 4.39 3.98 1hcmB1 THR 86 HB -0.03 0.09 -0.05 -0.04 4.32 4.28 1hcmB1 THR 86 HG23 -0.00 -0.00 -0.43 -0.04 1.22 0.74 1hcmB1 ARG 87 H -0.02 0.55 -0.23 -0.55 8.46 8.21 1hcmB1 ARG 87 HA 0.01 0.01 0.50 -0.75 4.34 4.11 1hcmB1 ARG 87 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 1hcmB1 ARG 87 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.71 1hcmB1 ARG 87 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 1hcmB1 ARG 87 HG3 -0.01 0.21 0.11 -0.04 1.67 1.94 1hcmB1 ARG 87 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1hcmB1 ARG 87 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1hcmB1 ASP 88 H -0.02 0.26 -0.25 -0.55 8.40 7.84 1hcmB1 ASP 88 HA -0.02 0.04 0.41 -0.75 4.63 4.31 1hcmB1 ASP 88 HB2 -0.04 0.13 0.08 -0.04 2.71 2.83 1hcmB1 ASP 88 HB3 -0.04 -0.05 0.05 -0.04 2.70 2.62 1hcmB1 LEU 89 H -0.04 0.25 -0.42 -0.55 8.37 7.62 1hcmB1 LEU 89 HA -0.20 0.06 0.64 -0.75 4.35 4.08 1hcmB1 LEU 89 HB2 -0.01 0.11 0.07 -0.04 1.64 1.78 1hcmB1 LEU 89 HB3 -0.28 -0.12 0.03 -0.04 1.64 1.24 1hcmB1 LEU 89 HG -0.11 0.30 0.03 -0.04 1.64 1.82 1hcmB1 LEU 89 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1hcmB1 LEU 89 HD23 -0.41 -0.02 -0.06 -0.04 0.89 0.35 1hcmB1 GLY 90 H 0.03 0.39 -0.16 -0.55 8.43 8.14 1hcmB1 GLY 90 HA2 0.09 0.11 0.39 -0.51 4.01 4.08 1hcmB1 GLY 90 HA3 0.09 0.05 0.42 -0.51 4.01 4.06 1hcmB1 PHE 91 H 0.24 0.19 0.14 -0.55 8.34 8.36 1hcmB1 PHE 91 HA 0.05 0.13 0.29 -0.75 4.62 4.35 1hcmB1 PHE 91 HB2 0.03 0.07 0.11 -0.04 3.15 3.33 1hcmB1 PHE 91 HB3 0.04 -0.05 0.12 -0.04 3.06 3.13 1hcmB1 PHE 91 HD2 0.03 0.02 -0.17 -0.04 7.28 7.13 1hcmB1 PHE 91 HE2 0.03 0.05 -0.02 -0.04 7.38 7.40 1hcmB1 PHE 91 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.26 1hcmB1 ASP 92 H 0.24 0.13 -0.11 -0.55 8.40 8.11 1hcmB1 ASP 92 HA -0.03 0.05 0.43 -0.75 4.63 4.32 1hcmB1 ASP 92 HB2 0.14 0.05 0.04 -0.04 2.71 2.90 1hcmB1 ASP 92 HB3 0.11 0.02 -0.01 -0.04 2.70 2.78 1hcmB1 TYR 93 H 0.20 0.28 -0.23 -0.55 8.29 7.99 1hcmB1 TYR 93 HA 0.06 0.01 0.47 -0.75 4.56 4.35 1hcmB1 TYR 93 HB2 0.05 0.05 0.14 -0.04 3.06 3.26 1hcmB1 TYR 93 HB3 0.04 0.19 0.02 -0.04 2.98 3.19 1hcmB1 TYR 93 HD2 0.07 0.01 -0.10 -0.04 7.15 7.08 1hcmB1 TYR 93 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.85 1hcmB1 LEU 94 H 0.16 0.55 -0.13 -0.55 8.37 8.40 1hcmB1 LEU 94 HA 0.06 -0.00 0.27 -0.75 4.35 3.92 1hcmB1 LEU 94 HB2 -0.11 0.08 0.08 -0.04 1.64 1.64 1hcmB1 LEU 94 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.52 1hcmB1 LEU 94 HG 0.13 0.12 -0.06 -0.04 1.64 1.79 1hcmB1 LEU 94 HD13 0.04 0.02 -0.17 -0.04 0.93 0.77 1hcmB1 LEU 94 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1hcmB1 GLN 95 H -0.28 0.69 -0.18 -0.55 8.47 8.16 1hcmB1 GLN 95 HA -0.22 -0.00 0.34 -0.75 4.36 3.73 1hcmB1 GLN 95 HB2 -0.85 0.02 0.06 -0.04 2.15 1.34 1hcmB1 GLN 95 HB3 -0.26 0.08 0.14 -0.04 2.02 1.94 1hcmB1 GLN 95 HG2 -0.09 -0.01 -0.26 -0.04 2.40 2.00 1hcmB1 GLN 95 HG3 -0.15 -0.06 -0.07 -0.04 2.39 2.07 1hcmB1 GLN 95 HE21 0.18 -0.02 -0.04 -0.04 6.97 7.05 1hcmB1 GLN 95 HE22 0.07 -0.02 -0.05 -0.04 7.69 7.65 1hcmB1 SER 96 H -0.07 0.60 -0.19 -0.55 8.46 8.26 1hcmB1 SER 96 HA 0.02 -0.03 0.49 -0.75 4.49 4.22 1hcmB1 SER 96 HB2 0.09 -0.08 0.07 -0.04 3.95 3.99 1hcmB1 SER 96 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 1hcmB1 PHE 97 H -0.03 0.68 -0.03 -0.55 8.34 8.41 1hcmB1 PHE 97 HA -0.06 0.06 0.44 -0.75 4.62 4.30 1hcmB1 PHE 97 HB2 -0.39 0.10 0.07 -0.04 3.15 2.89 1hcmB1 PHE 97 HB3 -0.08 0.04 0.02 -0.04 3.06 2.99 1hcmB1 PHE 97 HD2 -0.23 -0.01 -0.06 -0.04 7.28 6.93 1hcmB1 PHE 97 HE2 0.08 -0.05 -0.09 -0.04 7.38 7.27 1hcmB1 PHE 97 HZ 0.06 -0.05 -0.07 -0.04 7.32 7.22 1hcmB1 ILE 98 H 0.08 0.62 -0.10 -0.55 8.25 8.30 1hcmB1 ILE 98 HA 0.25 0.06 0.40 -0.75 4.18 4.13 1hcmB1 ILE 98 HB -0.01 0.11 0.10 -0.04 1.89 2.05 1hcmB1 ILE 98 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 1hcmB1 ILE 98 HG13 0.03 -0.01 0.03 -0.04 1.21 1.23 1hcmB1 ILE 98 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 1hcmB1 ILE 98 HD13 -0.07 0.00 -0.17 -0.04 0.88 0.60 1hcmB1 THR 99 H -0.05 0.40 -0.36 -0.55 8.28 7.73 1hcmB1 THR 99 HA -0.10 -0.16 0.52 -0.75 4.39 3.89 1hcmB1 THR 99 HB -0.48 0.14 0.18 -0.04 4.32 4.12 1hcmB1 THR 99 HG23 -0.74 -0.04 -0.09 -0.04 1.22 0.31 1hcmB1 TYR 100 H -0.03 0.66 0.06 -0.55 8.29 8.43 1hcmB1 TYR 100 HA -0.03 0.06 1.05 -0.75 4.56 4.89 1hcmB1 TYR 100 HB2 -0.15 0.11 0.10 -0.04 3.06 3.08 1hcmB1 TYR 100 HB3 -0.10 -0.04 0.10 -0.04 2.98 2.89 1hcmB1 TYR 100 HD2 -0.06 0.07 0.05 -0.04 7.15 7.17 1hcmB1 TYR 100 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 1hcmB1 GLY 101 H 0.09 0.72 0.12 -0.55 8.43 8.81 1hcmB1 GLY 101 HA2 0.24 -0.01 0.27 -0.51 4.01 3.99 1hcmB1 GLY 101 HA3 0.03 0.14 0.10 -0.51 4.01 3.77 1hcmB1 SER 102 H 0.06 0.54 0.35 -0.55 8.46 8.86 1hcmB1 SER 102 HA -0.05 0.20 0.56 -0.75 4.49 4.44 1hcmB1 SER 102 HB2 -0.02 0.03 0.16 -0.04 3.95 4.08 1hcmB1 SER 102 HB3 -0.11 0.12 -0.25 -0.04 3.93 3.65 1hcmB1 PRO 103 HA 0.02 0.15 0.45 -0.51 4.44 4.55 1hcmB1 PRO 103 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1hcmB1 PRO 103 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1hcmB1 PRO 103 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1hcmB1 PRO 103 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1hcmB1 PRO 103 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 1hcmB1 PRO 103 HD3 -0.04 0.23 0.24 -0.04 3.65 4.04 1hcmB1 ALA 104 H 0.06 0.08 -0.40 -0.55 8.40 7.59 1hcmB1 ALA 104 HA 0.05 0.11 0.62 -0.75 4.34 4.36 1hcmB1 ALA 104 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1hcmB1 GLY 105 H 0.06 0.28 -0.28 -0.55 8.43 7.94 1hcmB1 GLY 105 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1hcmB1 GLY 105 HA3 0.06 0.26 0.96 -0.51 4.01 4.78 1hcmB1 MET 106 H 0.09 0.05 0.07 -0.55 8.47 8.13 1hcmB1 MET 106 HA 0.01 0.25 0.93 -0.75 4.52 4.95 1hcmB1 MET 106 HB2 0.16 0.02 -0.04 -0.04 2.15 2.24 1hcmB1 MET 106 HB3 0.30 -0.13 0.13 -0.04 2.03 2.29 1hcmB1 MET 106 HG2 0.34 -0.04 -0.05 -0.04 2.63 2.83 1hcmB1 MET 106 HG3 0.28 0.07 -0.08 -0.04 2.56 2.80 1hcmB1 MET 106 HE3 0.37 0.02 -0.06 -0.04 2.10 2.38 1hcmB1 PRO 107 HA -0.36 0.06 0.39 -0.51 4.44 4.02 1hcmB1 PRO 107 HB2 -1.91 -0.03 -0.10 -0.04 2.28 0.19 1hcmB1 PRO 107 HB3 -1.39 0.04 0.04 -0.04 2.02 0.66 1hcmB1 PRO 107 HG2 -0.82 0.05 0.09 -0.04 2.03 1.31 1hcmB1 PRO 107 HG3 -1.40 0.04 0.09 -0.04 2.03 0.72 1hcmB1 PRO 107 HD2 -0.06 0.06 0.27 -0.04 3.68 3.91 1hcmB1 PRO 107 HD3 -0.25 0.40 0.30 -0.04 3.65 4.07 1hcmB1 ASN 108 H -0.24 0.14 0.03 -0.55 8.53 7.92 1hcmB1 ASN 108 HA -0.05 0.18 0.26 -0.75 4.76 4.39 1hcmB1 ASN 108 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 1hcmB1 ASN 108 HB3 -0.02 0.26 -0.08 -0.04 2.79 2.92 1hcmB1 ASN 108 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.94 1hcmB1 ASN 108 HD22 -0.01 -0.14 -0.10 -0.04 7.74 7.45 1hcmB1 TRP 109 H -0.03 0.52 -0.11 -0.55 7.97 7.80 1hcmB1 TRP 109 HA 0.01 -0.04 0.28 -0.75 4.62 4.11 1hcmB1 TRP 109 HB2 -0.03 0.23 0.11 -0.04 3.23 3.50 1hcmB1 TRP 109 HB3 -0.01 -0.12 -0.05 -0.04 3.23 3.00 1hcmB1 TRP 109 HD1 -0.01 0.13 0.10 -0.04 7.22 7.39 1hcmB1 TRP 109 HE1 -0.05 0.00 0.02 -0.04 10.20 10.13 1hcmB1 TRP 109 HE3 0.04 -0.11 -0.10 -0.04 7.59 7.39 1hcmB1 TRP 109 HZ2 -0.10 0.11 0.05 -0.04 7.44 7.46 1hcmB1 TRP 109 HZ3 0.13 0.01 -0.04 -0.04 7.13 7.18 1hcmB1 TRP 109 HH2 0.13 0.04 0.04 -0.04 7.19 7.36 1hcmB1 GLY 110 H 0.09 0.35 0.00 -0.55 8.43 8.32 1hcmB1 GLY 110 HA2 0.04 0.11 0.46 -0.51 4.01 4.11 1hcmB1 GLY 110 HA3 -0.07 0.01 0.39 -0.51 4.01 3.82 1hcmB1 THR 111 H -0.08 0.49 0.11 -0.55 8.28 8.25 1hcmB1 THR 111 HA -0.01 0.05 0.45 -0.75 4.39 4.13 1hcmB1 THR 111 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 1hcmB1 THR 111 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 1hcmB1 SER 112 H 0.01 0.37 -0.44 -0.55 8.46 7.86 1hcmB1 SER 112 HA 0.01 0.11 0.64 -0.75 4.49 4.50 1hcmB1 SER 112 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 1hcmB1 SER 112 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 1hcmB1 GLY 113 H 0.05 0.39 -0.27 -0.55 8.43 8.05 1hcmB1 GLY 113 HA2 0.05 0.01 0.27 -0.51 4.01 3.83 1hcmB1 GLY 113 HA3 0.05 0.11 0.61 -0.51 4.01 4.27 1hcmB1 GLU 114 H 0.11 0.05 -0.39 -0.55 8.60 7.82 1hcmB1 GLU 114 HA 0.17 0.02 0.29 -0.75 4.29 4.02 1hcmB1 GLU 114 HB2 0.24 0.02 0.11 -0.04 2.09 2.42 1hcmB1 GLU 114 HB3 0.79 -0.03 -0.08 -0.04 1.99 2.64 1hcmB1 GLU 114 HG2 0.15 -0.02 -0.04 -0.04 2.34 2.39 1hcmB1 GLU 114 HG3 0.40 -0.00 0.01 -0.04 2.34 2.71 1hcmB1 LEU 115 H 0.21 0.53 -0.10 -0.55 8.37 8.47 1hcmB1 LEU 115 HA 0.07 0.16 0.95 -0.75 4.35 4.77 1hcmB1 LEU 115 HB2 0.11 -0.01 -0.15 -0.04 1.64 1.55 1hcmB1 LEU 115 HB3 -0.00 -0.10 -0.09 -0.04 1.64 1.41 1hcmB1 LEU 115 HG 0.10 -0.01 -0.23 -0.04 1.64 1.45 1hcmB1 LEU 115 HD13 -0.36 -0.01 -0.16 -0.04 0.93 0.36 1hcmB1 LEU 115 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.73 1hcmB1 SER 116 H 0.03 0.08 0.11 -0.55 8.46 8.13 1hcmB1 SER 116 HA 0.03 0.21 0.46 -0.75 4.49 4.43 1hcmB1 SER 116 HB2 0.02 0.00 0.15 -0.04 3.95 4.08 1hcmB1 SER 116 HB3 0.02 0.16 0.14 -0.04 3.93 4.22 1hcmB1 ALA 117 H 0.02 0.20 0.18 -0.55 8.40 8.26 1hcmB1 ALA 117 HA 0.00 0.16 0.40 -0.75 4.34 4.14 1hcmB1 ALA 117 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1hcmB1 GLU 118 H 0.02 0.08 -0.18 -0.55 8.60 7.97 1hcmB1 GLU 118 HA 0.04 0.13 0.45 -0.75 4.29 4.15 1hcmB1 GLU 118 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1hcmB1 GLU 118 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 1hcmB1 GLU 118 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.22 1hcmB1 GLU 118 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1hcmB1 GLN 119 H 0.01 0.11 -0.31 -0.55 8.47 7.73 1hcmB1 GLN 119 HA -0.02 0.04 0.44 -0.75 4.36 4.07 1hcmB1 GLN 119 HB2 -0.02 0.10 0.06 -0.04 2.15 2.25 1hcmB1 GLN 119 HB3 -0.07 0.06 -0.01 -0.04 2.02 1.97 1hcmB1 GLN 119 HG2 -0.02 0.01 -0.00 -0.04 2.40 2.35 1hcmB1 GLN 119 HG3 -0.00 -0.11 0.04 -0.04 2.39 2.28 1hcmB1 GLN 119 HE21 -0.02 0.09 0.02 -0.04 6.97 7.02 1hcmB1 GLN 119 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.58 1hcmB1 VAL 120 H -0.01 0.45 -0.29 -0.55 8.24 7.84 1hcmB1 VAL 120 HA -0.06 0.06 0.28 -0.75 4.13 3.65 1hcmB1 VAL 120 HB -0.02 0.11 0.05 -0.04 2.12 2.23 1hcmB1 VAL 120 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.75 1hcmB1 VAL 120 HG23 0.00 0.06 -0.15 -0.04 0.95 0.82 1hcmB1 ASP 121 H 0.03 0.30 -0.39 -0.55 8.40 7.79 1hcmB1 ASP 121 HA 0.11 0.03 0.40 -0.75 4.63 4.42 1hcmB1 ASP 121 HB2 0.09 0.15 0.18 -0.04 2.71 3.09 1hcmB1 ASP 121 HB3 0.19 -0.04 -0.02 -0.04 2.70 2.79 1hcmB1 LEU 122 H 0.04 0.40 -0.16 -0.55 8.37 8.10 1hcmB1 LEU 122 HA 0.08 -0.01 0.39 -0.75 4.35 4.05 1hcmB1 LEU 122 HB2 -0.02 0.16 0.22 -0.04 1.64 1.96 1hcmB1 LEU 122 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.51 1hcmB1 LEU 122 HG 0.03 0.07 0.04 -0.04 1.64 1.74 1hcmB1 LEU 122 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1hcmB1 LEU 122 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 1hcmB1 MET 123 H -0.05 0.63 -0.14 -0.55 8.47 8.37 1hcmB1 MET 123 HA -0.08 -0.01 0.36 -0.75 4.52 4.03 1hcmB1 MET 123 HB2 -0.11 0.09 0.07 -0.04 2.15 2.16 1hcmB1 MET 123 HB3 -0.12 -0.00 -0.04 -0.04 2.03 1.83 1hcmB1 MET 123 HG2 -0.16 0.17 -0.02 -0.04 2.63 2.59 1hcmB1 MET 123 HG3 -0.27 -0.01 -0.08 -0.04 2.56 2.17 1hcmB1 MET 123 HE3 -0.34 -0.00 -0.08 -0.04 2.10 1.64 1hcmB1 ALA 124 H -0.02 0.58 -0.21 -0.55 8.40 8.20 1hcmB1 ALA 124 HA -0.05 0.02 0.30 -0.75 4.34 3.85 1hcmB1 ALA 124 HB3 -0.34 0.01 0.04 -0.04 1.41 1.07 1hcmB1 ASN 125 H 0.23 0.55 -0.11 -0.55 8.53 8.66 1hcmB1 ASN 125 HA 0.22 -0.02 0.40 -0.75 4.76 4.61 1hcmB1 ASN 125 HB2 0.16 0.06 0.17 -0.04 2.88 3.22 1hcmB1 ASN 125 HB3 0.12 0.00 -0.04 -0.04 2.79 2.83 1hcmB1 ASN 125 HD21 -0.01 -0.09 -0.01 -0.04 7.03 6.88 1hcmB1 ASN 125 HD22 0.19 0.06 -0.07 -0.04 7.74 7.88 1hcmB1 TYR 126 H 0.18 0.69 -0.04 -0.55 8.29 8.57 1hcmB1 TYR 126 HA 0.01 -0.09 0.33 -0.75 4.56 4.06 1hcmB1 TYR 126 HB2 -0.09 -0.08 0.06 -0.04 3.06 2.91 1hcmB1 TYR 126 HB3 -0.09 0.13 0.15 -0.04 2.98 3.12 1hcmB1 TYR 126 HD2 -0.34 0.02 -0.16 -0.04 7.15 6.63 1hcmB1 TYR 126 HE2 -0.76 -0.00 -0.09 -0.04 6.85 5.96 1hcmB1 LEU 127 H 0.11 0.60 -0.28 -0.55 8.37 8.25 1hcmB1 LEU 127 HA -0.11 0.02 0.25 -0.75 4.35 3.76 1hcmB1 LEU 127 HB2 -0.00 0.10 0.02 -0.04 1.64 1.72 1hcmB1 LEU 127 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.52 1hcmB1 LEU 127 HG 0.03 0.18 -0.01 -0.04 1.64 1.79 1hcmB1 LEU 127 HD13 -0.07 -0.04 -0.07 -0.04 0.93 0.70 1hcmB1 LEU 127 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1hcmB1 LEU 128 H 0.02 0.47 -0.43 -0.55 8.37 7.88 1hcmB1 LEU 128 HA -0.01 -0.03 0.53 -0.75 4.35 4.08 1hcmB1 LEU 128 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1hcmB1 LEU 128 HB3 0.02 -0.11 -0.00 -0.04 1.64 1.51 1hcmB1 LEU 128 HG 0.09 0.22 0.02 -0.04 1.64 1.93 1hcmB1 LEU 128 HD13 0.17 -0.07 0.02 -0.04 0.93 1.00 1hcmB1 LEU 128 HD23 0.06 -0.05 -0.13 -0.04 0.89 0.74 1hcmB1 LEU 129 H -0.06 0.28 -0.05 -0.55 8.37 7.99 1hcmB1 LEU 129 HA -0.05 -0.07 0.34 -0.75 4.35 3.82 1hcmB1 LEU 129 HB2 -0.14 0.18 0.05 -0.04 1.64 1.68 1hcmB1 LEU 129 HB3 -0.03 -0.15 0.13 -0.04 1.64 1.55 1hcmB1 LEU 129 HG 0.01 0.16 -0.05 -0.04 1.64 1.72 1hcmB1 LEU 129 HD13 0.16 -0.04 -0.02 -0.04 0.93 0.98 1hcmB1 LEU 129 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1hcmB1 ASP 130 H -0.07 -0.03 0.12 -0.55 8.40 7.87 1hcmB1 ASP 130 HA -0.09 0.16 0.57 -0.75 4.63 4.52 1hcmB1 ASP 130 HB2 -0.05 -0.08 0.07 -0.04 2.71 2.60 1hcmB1 ASP 130 HB3 -0.05 0.08 0.03 -0.04 2.70 2.72 1hcmB1 PRO 131 HA -0.17 0.03 0.35 -0.51 4.44 4.14 1hcmB1 PRO 131 HB2 -0.04 -0.04 0.08 -0.04 2.28 2.24 1hcmB1 PRO 131 HB3 -0.07 0.08 0.02 -0.04 2.02 2.01 1hcmB1 PRO 131 HG2 -0.05 -0.03 0.13 -0.04 2.03 2.03 1hcmB1 PRO 131 HG3 -0.10 0.10 0.11 -0.04 2.03 2.10 1hcmB1 PRO 131 HD2 -0.05 0.02 0.21 -0.04 3.68 3.81 1hcmB1 PRO 131 HD3 -0.08 0.16 0.29 -0.04 3.65 3.98 1hcmB1 ALA 132 H -0.03 0.08 0.13 -0.55 8.40 8.04 1hcmB1 ALA 132 HA 0.12 0.03 0.45 -0.75 4.34 4.19 1hcmB1 ALA 132 HB3 0.32 -0.00 0.05 -0.04 1.41 1.73 1hcmB1 ALA 133 H 0.11 0.03 0.12 -0.55 8.40 8.11 1hcmB1 ALA 133 HA 0.02 0.12 0.52 -0.75 4.34 4.25 1hcmB1 ALA 133 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 1hcmB1 PRO 134 HA -0.70 0.11 0.44 -0.51 4.44 3.78 1hcmB1 PRO 134 HB2 -0.84 -0.03 0.03 -0.04 2.28 1.40 1hcmB1 PRO 134 HB3 -0.83 -0.01 0.06 -0.04 2.02 1.20 1hcmB1 PRO 134 HG2 -0.71 -0.06 0.00 -0.04 2.03 1.23 1hcmB1 PRO 134 HG3 -0.20 0.22 -0.04 -0.04 2.03 1.98 1hcmB1 PRO 134 HD2 -0.15 0.01 0.18 -0.04 3.68 3.68 1hcmB1 PRO 134 HD3 -0.08 0.23 0.28 -0.04 3.65 4.04 1hcmB1 PRO 135 HA 0.06 0.04 0.55 -0.51 4.44 4.57 1hcmB1 PRO 135 HB2 0.03 0.13 0.05 -0.04 2.28 2.45 1hcmB1 PRO 135 HB3 -0.06 -0.02 0.10 -0.04 2.02 2.00 1hcmB1 PRO 135 HG2 -0.07 0.05 -0.03 -0.04 2.03 1.94 1hcmB1 PRO 135 HG3 -0.30 0.01 0.04 -0.04 2.03 1.75 1hcmB1 PRO 135 HD2 -1.11 0.05 0.20 -0.04 3.68 2.77 1hcmB1 PRO 135 HD3 -1.40 0.20 0.21 -0.04 3.65 2.62 1hcmB1 GLU 136 H 0.08 0.02 0.14 -0.55 8.60 8.30 1hcmB1 GLU 136 HA 0.04 0.16 0.56 -0.75 4.29 4.29 1hcmB1 GLU 136 HB2 0.02 -0.04 0.06 -0.04 2.09 2.08 1hcmB1 GLU 136 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.91 1hcmB1 GLU 136 HG2 0.07 0.03 0.02 -0.04 2.34 2.41 1hcmB1 GLU 136 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 1hcmB1 PHE 137 H 0.04 0.16 -0.05 -0.55 8.34 7.93 1hcmB1 PHE 137 HA -0.01 0.07 0.58 -0.75 4.62 4.50 1hcmB1 PHE 137 HB2 0.00 0.07 -0.32 -0.04 3.15 2.85 1hcmB1 PHE 137 HB3 -0.06 0.06 0.10 -0.04 3.06 3.12 1hcmB1 PHE 137 HD2 0.01 0.03 -0.23 -0.04 7.28 7.05 1hcmB1 PHE 137 HE2 0.03 0.15 -0.20 -0.04 7.38 7.32 1hcmB1 PHE 137 HZ 0.04 0.04 -0.18 -0.04 7.32 7.18 1hcmB1 GLY 138 H -0.14 0.06 -0.03 -0.55 8.43 7.78 1hcmB1 GLY 138 HA2 -0.04 0.25 0.55 -0.51 4.01 4.26 1hcmB1 GLY 138 HA3 -0.08 -0.03 0.34 -0.51 4.01 3.73 1hcmB1 MET 139 H -0.07 0.17 0.13 -0.55 8.47 8.16 1hcmB1 MET 139 HA -0.06 0.15 0.37 -0.75 4.52 4.22 1hcmB1 MET 139 HB2 -0.06 0.05 0.12 -0.04 2.15 2.21 1hcmB1 MET 139 HB3 -0.05 -0.05 0.12 -0.04 2.03 2.01 1hcmB1 MET 139 HG2 -0.05 0.04 -0.01 -0.04 2.63 2.57 1hcmB1 MET 139 HG3 -0.04 -0.02 -0.16 -0.04 2.56 2.30 1hcmB1 MET 139 HE3 -0.08 0.03 -0.17 -0.04 2.10 1.84 1hcmB1 LYS 140 H -0.08 0.04 -0.14 -0.55 8.42 7.69 1hcmB1 LYS 140 HA -0.04 0.11 0.39 -0.75 4.32 4.02 1hcmB1 LYS 140 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1hcmB1 LYS 140 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.66 1hcmB1 LYS 140 HG2 -0.04 0.05 -0.12 -0.04 1.46 1.30 1hcmB1 LYS 140 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 1hcmB1 LYS 140 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 1hcmB1 LYS 140 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.55 1hcmB1 LYS 140 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1hcmB1 LYS 140 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1hcmB1 GLU 141 H -0.23 0.00 -0.24 -0.55 8.60 7.59 1hcmB1 GLU 141 HA -0.21 0.07 0.38 -0.75 4.29 3.78 1hcmB1 GLU 141 HB2 -1.09 0.08 -0.06 -0.04 2.09 0.98 1hcmB1 GLU 141 HB3 -0.92 0.09 -0.03 -0.04 1.99 1.10 1hcmB1 GLU 141 HG2 -0.33 0.13 -0.01 -0.04 2.34 2.08 1hcmB1 GLU 141 HG3 -0.22 -0.00 -0.04 -0.04 2.34 2.04 1hcmB1 MET 142 H -0.19 0.39 -0.23 -0.55 8.47 7.89 1hcmB1 MET 142 HA 0.17 0.16 0.44 -0.75 4.52 4.54 1hcmB1 MET 142 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 1hcmB1 MET 142 HB3 0.03 -0.02 -0.02 -0.04 2.03 1.98 1hcmB1 MET 142 HG2 0.37 0.28 0.07 -0.04 2.63 3.31 1hcmB1 MET 142 HG3 0.15 0.07 -0.14 -0.04 2.56 2.61 1hcmB1 MET 142 HE3 0.08 0.05 -0.08 -0.04 2.10 2.11 1hcmB1 ARG 143 H -0.00 0.63 0.00 -0.55 8.46 8.54 1hcmB1 ARG 143 HA 0.25 0.03 0.48 -0.75 4.34 4.34 1hcmB1 ARG 143 HB2 0.07 0.03 0.16 -0.04 1.90 2.12 1hcmB1 ARG 143 HB3 0.23 -0.03 0.10 -0.04 1.80 2.05 1hcmB1 ARG 143 HG2 -0.01 -0.02 0.09 -0.04 1.67 1.69 1hcmB1 ARG 143 HG3 -0.01 0.24 0.14 -0.04 1.67 1.99 1hcmB1 ARG 143 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1hcmB1 ARG 143 HD3 0.05 -0.04 0.00 -0.04 3.22 3.20 1hcmB1 GLU 144 H 0.03 0.41 -0.22 -0.55 8.60 8.27 1hcmB1 GLU 144 HA 0.06 -0.00 0.37 -0.75 4.29 3.96 1hcmB1 GLU 144 HB2 0.01 -0.08 0.11 -0.04 2.09 2.09 1hcmB1 GLU 144 HB3 -0.01 0.10 0.13 -0.04 1.99 2.17 1hcmB1 GLU 144 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 1hcmB1 GLU 144 HG3 0.01 -0.10 0.01 -0.04 2.34 2.22 1hcmB1 SER 145 H 0.13 0.39 -0.41 -0.55 8.46 8.03 1hcmB1 SER 145 HA 0.11 0.09 0.77 -0.75 4.49 4.71 1hcmB1 SER 145 HB2 0.17 -0.08 0.11 -0.04 3.95 4.10 1hcmB1 SER 145 HB3 0.20 0.01 0.07 -0.04 3.93 4.17 1hcmB1 TRP 146 H 0.29 0.36 -0.10 -0.55 7.97 7.97 1hcmB1 TRP 146 HA -0.00 0.19 0.79 -0.75 4.62 4.85 1hcmB1 TRP 146 HB2 0.01 -0.01 0.17 -0.04 3.23 3.36 1hcmB1 TRP 146 HB3 -0.01 0.12 0.32 -0.04 3.23 3.62 1hcmB1 TRP 146 HD1 -0.03 0.21 0.05 -0.04 7.22 7.42 1hcmB1 TRP 146 HE1 -0.03 0.65 -0.02 -0.04 10.20 10.76 1hcmB1 TRP 146 HE3 -0.01 0.04 0.07 -0.04 7.59 7.65 1hcmB1 TRP 146 HZ2 -0.02 -0.08 -0.07 -0.04 7.44 7.22 1hcmB1 TRP 146 HZ3 -0.01 -0.04 0.00 -0.04 7.13 7.04 1hcmB1 TRP 146 HH2 -0.01 -0.06 -0.02 -0.04 7.19 7.06 1hcmB1 LYS 147 H 0.01 0.57 0.37 -0.55 8.42 8.82 1hcmB1 LYS 147 HA -0.41 0.12 0.88 -0.75 4.32 4.16 1hcmB1 LYS 147 HB2 -0.23 -0.04 0.08 -0.04 1.87 1.63 1hcmB1 LYS 147 HB3 -0.36 -0.05 -0.08 -0.04 1.79 1.26 1hcmB1 LYS 147 HG2 -0.08 -0.02 -0.11 -0.04 1.46 1.20 1hcmB1 LYS 147 HG3 -0.03 0.13 -0.71 -0.04 1.46 0.80 1hcmB1 LYS 147 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.60 1hcmB1 LYS 147 HD3 0.06 -0.08 -0.07 -0.04 1.68 1.55 1hcmB1 LYS 147 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.89 1hcmB1 LYS 147 HE3 0.06 0.15 -0.09 -0.04 2.99 3.06 1hcmB1 VAL 148 H -0.51 0.19 0.07 -0.55 8.24 7.44 1hcmB1 VAL 148 HA -0.26 0.19 1.02 -0.75 4.13 4.33 1hcmB1 VAL 148 HB -0.36 -0.04 0.16 -0.04 2.12 1.84 1hcmB1 VAL 148 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 1hcmB1 VAL 148 HG23 -0.43 0.01 -0.03 -0.04 0.95 0.47 1hcmB1 HIS 149 H -0.23 0.44 0.09 -0.55 8.41 8.17 1hcmB1 HIS 149 HA -0.05 0.05 0.55 -0.75 4.63 4.42 1hcmB1 HIS 149 HB2 -0.02 0.07 0.11 -0.04 3.26 3.38 1hcmB1 HIS 149 HB3 -0.02 -0.06 0.05 -0.04 3.20 3.13 1hcmB1 HIS 149 HD2 -0.00 -0.00 -0.34 -0.04 6.97 6.58 1hcmB1 HIS 149 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.60 1hcmB1 VAL 150 H 0.03 0.45 0.04 -0.55 8.24 8.21 1hcmB1 VAL 150 HA 0.02 0.13 0.82 -0.75 4.13 4.35 1hcmB1 VAL 150 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 1hcmB1 VAL 150 HG13 0.02 0.03 -0.20 -0.04 0.97 0.79 1hcmB1 VAL 150 HG23 0.04 -0.00 -0.15 -0.04 0.95 0.80 1hcmB1 ALA 151 H -0.01 0.13 0.01 -0.55 8.40 7.98 1hcmB1 ALA 151 HA -0.02 0.14 0.44 -0.75 4.34 4.16 1hcmB1 ALA 151 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 1hcmB1 PRO 152 HA 0.04 0.13 0.39 -0.51 4.44 4.49 1hcmB1 PRO 152 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.25 1hcmB1 PRO 152 HB3 0.02 0.05 0.08 -0.04 2.02 2.14 1hcmB1 PRO 152 HG2 0.02 -0.02 0.03 -0.04 2.03 2.03 1hcmB1 PRO 152 HG3 0.01 0.19 0.03 -0.04 2.03 2.21 1hcmB1 PRO 152 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1hcmB1 PRO 152 HD3 0.01 0.22 0.24 -0.04 3.65 4.07 1hcmB1 GLU 153 H 0.02 0.05 -0.31 -0.55 8.60 7.81 1hcmB1 GLU 153 HA 0.02 0.11 0.41 -0.75 4.29 4.09 1hcmB1 GLU 153 HB2 0.01 0.01 -0.06 -0.04 2.09 2.00 1hcmB1 GLU 153 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1hcmB1 GLU 153 HG2 0.01 0.01 0.00 -0.04 2.34 2.33 1hcmB1 GLU 153 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1hcmB1 ASP 154 H 0.02 0.37 -0.34 -0.55 8.40 7.90 1hcmB1 ASP 154 HA 0.02 0.14 0.71 -0.75 4.63 4.74 1hcmB1 ASP 154 HB2 0.01 0.05 0.02 -0.04 2.71 2.76 1hcmB1 ASP 154 HB3 0.01 -0.03 0.14 -0.04 2.70 2.79 1hcmB1 ARG 155 H 0.04 0.34 -0.41 -0.55 8.46 7.89 1hcmB1 ARG 155 HA 0.04 0.09 0.73 -0.75 4.34 4.45 1hcmB1 ARG 155 HB2 0.07 0.12 0.04 -0.04 1.90 2.09 1hcmB1 ARG 155 HB3 0.07 -0.09 0.05 -0.04 1.80 1.79 1hcmB1 ARG 155 HG2 0.05 -0.04 -0.15 -0.04 1.67 1.49 1hcmB1 ARG 155 HG3 0.05 0.10 -0.21 -0.04 1.67 1.56 1hcmB1 ARG 155 HD2 0.11 -0.02 0.00 -0.04 3.22 3.27 1hcmB1 ARG 155 HD3 0.14 -0.11 -0.03 -0.04 3.22 3.18 1hcmB1 PRO 156 HA 0.06 0.04 0.35 -0.51 4.44 4.38 1hcmB1 PRO 156 HB2 0.25 -0.02 -0.10 -0.04 2.28 2.37 1hcmB1 PRO 156 HB3 0.05 0.11 0.14 -0.04 2.02 2.27 1hcmB1 PRO 156 HG2 0.11 -0.07 -0.37 -0.04 2.03 1.65 1hcmB1 PRO 156 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1hcmB1 PRO 156 HD2 0.08 0.04 0.11 -0.04 3.68 3.86 1hcmB1 PRO 156 HD3 0.05 0.18 0.19 -0.04 3.65 4.03 1hcmB1 THR 157 H 0.06 0.12 0.17 -0.55 8.28 8.07 1hcmB1 THR 157 HA 0.22 0.21 0.79 -0.75 4.39 4.87 1hcmB1 THR 157 HB 0.07 -0.03 0.17 -0.04 4.32 4.49 1hcmB1 THR 157 HG23 0.06 0.03 -0.05 -0.04 1.22 1.22 1hcmB1 GLN 158 H 0.03 0.20 -0.01 -0.55 8.47 8.14 1hcmB1 GLN 158 HA -1.09 0.07 0.40 -0.75 4.36 2.98 1hcmB1 GLN 158 HB2 -0.41 -0.02 0.11 -0.04 2.15 1.79 1hcmB1 GLN 158 HB3 -0.22 0.14 -0.09 -0.04 2.02 1.81 1hcmB1 GLN 158 HG2 -0.12 -0.13 -0.18 -0.04 2.40 1.94 1hcmB1 GLN 158 HG3 -0.21 0.09 -0.35 -0.04 2.39 1.88 1hcmB1 GLN 158 HE21 -0.08 -0.01 -0.04 -0.04 6.97 6.79 1hcmB1 GLN 158 HE22 -0.08 -0.04 -0.07 -0.04 7.69 7.46 1hcmB1 GLN 159 H -1.21 0.10 0.12 -0.55 8.47 6.93 1hcmB1 GLN 159 HA -0.57 0.04 0.57 -0.75 4.36 3.65 1hcmB1 GLN 159 HB2 -0.96 -0.04 0.14 -0.04 2.15 1.25 1hcmB1 GLN 159 HB3 -0.49 -0.00 0.19 -0.04 2.02 1.67 1hcmB1 GLN 159 HG2 -0.23 0.14 -0.09 -0.04 2.40 2.18 1hcmB1 GLN 159 HG3 -0.22 0.03 0.11 -0.04 2.39 2.28 1hcmB1 GLN 159 HE21 0.06 0.42 0.09 -0.04 6.97 7.49 1hcmB1 GLN 159 HE22 -0.06 -0.19 -0.14 -0.04 7.69 7.27 1hcmB1 GLU 160 H -0.17 0.60 0.30 -0.55 8.60 8.78 1hcmB1 GLU 160 HA -0.14 0.16 0.86 -0.75 4.29 4.42 1hcmB1 GLU 160 HB2 -0.10 -0.06 0.07 -0.04 2.09 1.95 1hcmB1 GLU 160 HB3 -0.08 -0.07 0.18 -0.04 1.99 1.97 1hcmB1 GLU 160 HG2 -0.10 0.01 -0.17 -0.04 2.34 2.04 1hcmB1 GLU 160 HG3 -0.06 0.24 0.14 -0.04 2.34 2.61 1hcmB1 ASN 161 H -0.23 0.07 -0.06 -0.55 8.53 7.76 1hcmB1 ASN 161 HA -0.16 0.21 0.92 -0.75 4.76 4.98 1hcmB1 ASN 161 HB2 -0.68 -0.14 0.19 -0.04 2.88 2.20 1hcmB1 ASN 161 HB3 -0.53 0.26 0.08 -0.04 2.79 2.56 1hcmB1 ASN 161 HD21 -0.40 0.27 0.05 -0.04 7.03 6.91 1hcmB1 ASN 161 HD22 -0.49 0.42 -0.21 -0.04 7.74 7.41 1hcmB1 ASP 162 H 0.07 0.17 0.12 -0.55 8.40 8.20 1hcmB1 ASP 162 HA 0.03 0.25 0.78 -0.75 4.63 4.94 1hcmB1 ASP 162 HB2 0.08 -0.02 0.16 -0.04 2.71 2.89 1hcmB1 ASP 162 HB3 0.04 0.05 0.01 -0.04 2.70 2.76 1hcmB1 TRP 163 H 0.18 0.09 -0.26 -0.55 7.97 7.43 1hcmB1 TRP 163 HA 0.01 0.04 0.43 -0.75 4.62 4.35 1hcmB1 TRP 163 HB2 0.03 0.05 -0.02 -0.04 3.23 3.25 1hcmB1 TRP 163 HB3 0.04 -0.04 -0.10 -0.04 3.23 3.08 1hcmB1 TRP 163 HD1 0.01 -0.15 -0.10 -0.04 7.22 6.94 1hcmB1 TRP 163 HE1 0.02 0.05 0.04 -0.04 10.20 10.27 1hcmB1 TRP 163 HE3 0.05 -0.05 -0.07 -0.04 7.59 7.49 1hcmB1 TRP 163 HZ2 0.03 0.09 0.03 -0.04 7.44 7.55 1hcmB1 TRP 163 HZ3 0.05 -0.03 -0.08 -0.04 7.13 7.03 1hcmB1 TRP 163 HH2 0.04 0.03 -0.10 -0.04 7.19 7.11 1hcmB1 ASP 164 H 0.15 0.11 0.08 -0.55 8.40 8.18 1hcmB1 ASP 164 HA 0.10 0.21 0.64 -0.75 4.63 4.82 1hcmB1 ASP 164 HB2 0.05 0.12 0.12 -0.04 2.71 2.96 1hcmB1 ASP 164 HB3 0.06 -0.10 0.22 -0.04 2.70 2.84 1hcmB1 LEU 165 H 0.17 0.53 -0.16 -0.55 8.37 8.36 1hcmB1 LEU 165 HA 0.23 0.02 0.28 -0.75 4.35 4.13 1hcmB1 LEU 165 HB2 0.17 -0.01 0.06 -0.04 1.64 1.82 1hcmB1 LEU 165 HB3 0.19 0.10 -0.01 -0.04 1.64 1.88 1hcmB1 LEU 165 HG 0.16 0.12 0.02 -0.04 1.64 1.90 1hcmB1 LEU 165 HD13 0.22 0.03 -0.02 -0.04 0.93 1.11 1hcmB1 LEU 165 HD23 0.28 -0.02 -0.02 -0.04 0.89 1.09 1hcmB1 GLU 166 H 0.12 0.13 -0.17 -0.55 8.60 8.13 1hcmB1 GLU 166 HA 0.14 0.15 0.53 -0.75 4.29 4.35 1hcmB1 GLU 166 HB2 0.09 -0.01 0.03 -0.04 2.09 2.16 1hcmB1 GLU 166 HB3 0.25 -0.01 0.13 -0.04 1.99 2.32 1hcmB1 GLU 166 HG2 0.18 0.08 -0.02 -0.04 2.34 2.54 1hcmB1 GLU 166 HG3 0.14 -0.05 0.03 -0.04 2.34 2.42 1hcmB1 ASN 167 H 0.08 0.51 -0.23 -0.55 8.53 8.35 1hcmB1 ASN 167 HA 0.02 0.09 0.96 -0.75 4.76 5.08 1hcmB1 ASN 167 HB2 0.03 0.00 0.05 -0.04 2.88 2.92 1hcmB1 ASN 167 HB3 0.06 0.04 0.12 -0.04 2.79 2.97 1hcmB1 ASN 167 HD21 0.10 0.17 -0.22 -0.04 7.03 7.03 1hcmB1 ASN 167 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.68 1hcmB1 LEU 168 H 0.07 0.32 -0.18 -0.55 8.37 8.04 1hcmB1 LEU 168 HA 0.13 0.06 0.63 -0.75 4.35 4.41 1hcmB1 LEU 168 HB2 0.15 -0.02 0.08 -0.04 1.64 1.81 1hcmB1 LEU 168 HB3 0.11 0.06 0.06 -0.04 1.64 1.84 1hcmB1 LEU 168 HG 0.11 0.06 -0.14 -0.04 1.64 1.63 1hcmB1 LEU 168 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.58 1hcmB1 LEU 168 HD23 0.35 -0.00 -0.08 -0.04 0.89 1.11 1hcmB1 PHE 169 H 0.22 0.57 0.30 -0.55 8.34 8.88 1hcmB1 PHE 169 HA -0.13 0.26 0.91 -0.75 4.62 4.90 1hcmB1 PHE 169 HB2 -0.21 -0.02 0.06 -0.04 3.15 2.94 1hcmB1 PHE 169 HB3 -0.21 0.02 -0.21 -0.04 3.06 2.62 1hcmB1 PHE 169 HD2 -0.48 -0.01 -0.22 -0.04 7.28 6.53 1hcmB1 PHE 169 HE2 -0.68 0.02 -0.08 -0.04 7.38 6.59 1hcmB1 PHE 169 HZ -0.94 -0.06 -0.34 -0.04 7.32 5.94 1hcmB1 SER 170 H 0.06 0.68 0.21 -0.55 8.46 8.85 1hcmB1 SER 170 HA 0.11 0.16 0.75 -0.75 4.49 4.75 1hcmB1 SER 170 HB2 0.10 -0.01 -0.03 -0.04 3.95 3.96 1hcmB1 SER 170 HB3 0.16 -0.01 0.12 -0.04 3.93 4.16 1hcmB1 VAL 171 H 0.11 0.59 0.23 -0.55 8.24 8.62 1hcmB1 VAL 171 HA 0.06 0.34 1.11 -0.75 4.13 4.89 1hcmB1 VAL 171 HB 0.09 -0.04 0.04 -0.04 2.12 2.17 1hcmB1 VAL 171 HG13 0.04 0.04 -0.29 -0.04 0.97 0.72 1hcmB1 VAL 171 HG23 0.17 -0.00 -0.23 -0.04 0.95 0.84 1hcmB1 THR 172 H 0.03 0.77 0.24 -0.55 8.28 8.77 1hcmB1 THR 172 HA 0.05 0.07 0.57 -0.75 4.39 4.32 1hcmB1 THR 172 HB -0.02 -0.22 0.28 -0.04 4.32 4.32 1hcmB1 THR 172 HG23 0.01 0.01 -0.22 -0.04 1.22 0.97 1hcmB1 LEU 173 H 0.03 0.65 0.28 -0.55 8.37 8.79 1hcmB1 LEU 173 HA 0.02 0.32 0.67 -0.75 4.35 4.60 1hcmB1 LEU 173 HB2 0.04 -0.08 0.15 -0.04 1.64 1.71 1hcmB1 LEU 173 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 1hcmB1 LEU 173 HG 0.04 -0.01 -0.26 -0.04 1.64 1.37 1hcmB1 LEU 173 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1hcmB1 LEU 173 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.55 1hcmB1 ARG 174 H -0.03 0.49 0.03 -0.55 8.46 8.40 1hcmB1 ARG 174 HA 0.04 0.10 0.36 -0.75 4.34 4.09 1hcmB1 ARG 174 HB2 -0.10 0.17 0.19 -0.04 1.90 2.12 1hcmB1 ARG 174 HB3 0.12 -0.17 0.19 -0.04 1.80 1.90 1hcmB1 ARG 174 HG2 0.06 0.02 0.05 -0.04 1.67 1.75 1hcmB1 ARG 174 HG3 -0.06 0.01 0.07 -0.04 1.67 1.65 1hcmB1 ARG 174 HD2 0.29 -0.01 0.01 -0.04 3.22 3.46 1hcmB1 ARG 174 HD3 0.15 -0.03 -0.05 -0.04 3.22 3.26 1hcmB1 ASP 175 H 0.13 0.20 0.01 -0.55 8.40 8.19 1hcmB1 ASP 175 HA 0.11 0.10 0.55 -0.75 4.63 4.63 1hcmB1 ASP 175 HB2 0.11 0.01 0.01 -0.04 2.71 2.80 1hcmB1 ASP 175 HB3 0.08 -0.01 0.11 -0.04 2.70 2.84 1hcmB1 ALA 176 H 0.07 0.32 -0.68 -0.55 8.40 7.57 1hcmB1 ALA 176 HA 0.07 0.17 0.77 -0.75 4.34 4.59 1hcmB1 ALA 176 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1hcmB1 GLY 177 H 0.08 0.42 0.01 -0.55 8.43 8.39 1hcmB1 GLY 177 HA2 0.04 0.02 0.30 -0.51 4.01 3.87 1hcmB1 GLY 177 HA3 -0.07 -0.04 0.19 -0.51 4.01 3.58 1hcmB1 GLN 178 H 0.03 0.36 -0.05 -0.55 8.47 8.27 1hcmB1 GLN 178 HA 0.01 0.05 0.80 -0.75 4.36 4.46 1hcmB1 GLN 178 HB2 0.02 0.03 -0.12 -0.04 2.15 2.05 1hcmB1 GLN 178 HB3 -0.00 -0.04 -0.23 -0.04 2.02 1.70 1hcmB1 GLN 178 HG2 -0.00 0.26 -0.60 -0.04 2.40 2.03 1hcmB1 GLN 178 HG3 0.02 -0.04 -0.19 -0.04 2.39 2.14 1hcmB1 GLN 178 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 1hcmB1 GLN 178 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 1hcmB1 ILE 179 H 0.04 0.56 0.28 -0.55 8.25 8.58 1hcmB1 ILE 179 HA 0.05 0.27 1.15 -0.75 4.18 4.90 1hcmB1 ILE 179 HB 0.07 -0.00 -0.06 -0.04 1.89 1.86 1hcmB1 ILE 179 HG12 0.05 0.05 -0.13 -0.04 1.49 1.42 1hcmB1 ILE 179 HG13 0.07 -0.12 -0.29 -0.04 1.21 0.82 1hcmB1 ILE 179 HG23 0.05 -0.00 -0.28 -0.04 0.93 0.66 1hcmB1 ILE 179 HD13 0.08 -0.01 -0.26 -0.04 0.88 0.65 1hcmB1 ALA 180 H 0.07 0.59 0.27 -0.55 8.40 8.78 1hcmB1 ALA 180 HA 0.06 0.27 1.13 -0.75 4.34 5.04 1hcmB1 ALA 180 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.34 1hcmB1 LEU 181 H 0.06 0.72 0.23 -0.55 8.37 8.83 1hcmB1 LEU 181 HA 0.09 0.31 0.85 -0.75 4.35 4.85 1hcmB1 LEU 181 HB2 0.04 -0.04 0.13 -0.04 1.64 1.73 1hcmB1 LEU 181 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1hcmB1 LEU 181 HG 0.13 -0.00 -0.21 -0.04 1.64 1.52 1hcmB1 LEU 181 HD13 0.35 0.01 -0.15 -0.04 0.93 1.09 1hcmB1 LEU 181 HD23 0.13 0.01 -0.18 -0.04 0.89 0.82 1hcmB1 ILE 182 H 0.11 0.64 0.30 -0.55 8.25 8.75 1hcmB1 ILE 182 HA 0.01 0.11 1.04 -0.75 4.18 4.59 1hcmB1 ILE 182 HB 0.28 -0.05 -0.09 -0.04 1.89 1.99 1hcmB1 ILE 182 HG12 0.17 0.13 -0.14 -0.04 1.49 1.61 1hcmB1 ILE 182 HG13 0.26 0.03 -0.19 -0.04 1.21 1.27 1hcmB1 ILE 182 HG23 0.21 0.01 -0.42 -0.04 0.93 0.69 1hcmB1 ILE 182 HD13 0.08 -0.01 -0.38 -0.04 0.88 0.52 1hcmB1 ASP 183 H -0.03 0.71 0.23 -0.55 8.40 8.76 1hcmB1 ASP 183 HA -0.01 0.04 0.48 -0.75 4.63 4.38 1hcmB1 ASP 183 HB2 -0.19 0.14 0.14 -0.04 2.71 2.76 1hcmB1 ASP 183 HB3 -0.08 -0.14 0.23 -0.04 2.70 2.66 1hcmB1 GLY 184 H 0.11 0.21 0.14 -0.55 8.43 8.34 1hcmB1 GLY 184 HA2 0.23 0.10 0.35 -0.51 4.01 4.18 1hcmB1 GLY 184 HA3 0.22 0.24 0.46 -0.51 4.01 4.42 1hcmB1 ALA 185 H -0.07 -0.10 -0.24 -0.55 8.40 7.45 1hcmB1 ALA 185 HA -0.24 0.29 1.02 -0.75 4.34 4.65 1hcmB1 ALA 185 HB3 -0.09 -0.00 0.03 -0.04 1.41 1.30 1hcmB1 THR 186 H -0.22 -0.06 0.04 -0.55 8.28 7.50 1hcmB1 THR 186 HA -0.33 0.21 0.55 -0.75 4.39 4.06 1hcmB1 THR 186 HB -0.12 0.09 0.09 -0.04 4.32 4.34 1hcmB1 THR 186 HG23 -0.11 -0.00 0.03 -0.04 1.22 1.10 1hcmB1 TYR 187 H -0.25 0.16 -0.23 -0.55 8.29 7.43 1hcmB1 TYR 187 HA -0.00 0.18 0.18 -0.75 4.56 4.16 1hcmB1 TYR 187 HB2 -0.41 0.19 0.14 -0.04 3.06 2.94 1hcmB1 TYR 187 HB3 -0.23 -0.06 0.04 -0.04 2.98 2.69 1hcmB1 TYR 187 HD2 -0.53 0.03 -0.20 -0.04 7.15 6.42 1hcmB1 TYR 187 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.65 1hcmB1 GLU 188 H -0.05 -0.09 -0.24 -0.55 8.60 7.67 1hcmB1 GLU 188 HA 0.01 0.23 0.71 -0.75 4.29 4.49 1hcmB1 GLU 188 HB2 -0.04 0.08 -0.03 -0.04 2.09 2.06 1hcmB1 GLU 188 HB3 -0.04 0.07 -0.06 -0.04 1.99 1.92 1hcmB1 GLU 188 HG2 -0.10 -0.15 -0.00 -0.04 2.34 2.05 1hcmB1 GLU 188 HG3 -0.13 -0.06 -0.28 -0.04 2.34 1.83 1hcmB1 ILE 189 H -0.01 0.20 0.09 -0.55 8.25 7.98 1hcmB1 ILE 189 HA -0.02 0.07 0.59 -0.75 4.18 4.07 1hcmB1 ILE 189 HB -0.00 -0.01 0.12 -0.04 1.89 1.95 1hcmB1 ILE 189 HG12 0.04 0.03 -0.17 -0.04 1.49 1.35 1hcmB1 ILE 189 HG13 0.02 0.01 -0.06 -0.04 1.21 1.15 1hcmB1 ILE 189 HG23 0.01 0.00 -0.25 -0.04 0.93 0.65 1hcmB1 ILE 189 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 1hcmB1 LYS 190 H -0.18 0.40 0.44 -0.55 8.42 8.53 1hcmB1 LYS 190 HA -0.26 0.04 0.47 -0.75 4.32 3.80 1hcmB1 LYS 190 HB2 -0.71 0.12 0.06 -0.04 1.87 1.30 1hcmB1 LYS 190 HB3 -1.55 -0.01 0.02 -0.04 1.79 0.21 1hcmB1 LYS 190 HG2 -0.40 0.03 0.01 -0.04 1.46 1.06 1hcmB1 LYS 190 HG3 -0.64 -0.08 -0.10 -0.04 1.46 0.59 1hcmB1 LYS 190 HD2 -0.61 -0.13 -0.01 -0.04 1.69 0.90 1hcmB1 LYS 190 HD3 -2.15 0.01 -0.02 -0.04 1.68 -0.52 1hcmB1 LYS 190 HE2 -0.44 0.10 0.03 -0.04 2.99 2.64 1hcmB1 LYS 190 HE3 -0.29 -0.03 -0.06 -0.04 2.99 2.56 1hcmB1 SER 191 H -0.06 0.31 0.05 -0.55 8.46 8.21 1hcmB1 SER 191 HA 0.06 0.10 0.42 -0.75 4.49 4.32 1hcmB1 SER 191 HB2 0.29 0.21 -0.25 -0.04 3.95 4.16 1hcmB1 SER 191 HB3 0.20 -0.12 -0.16 -0.04 3.93 3.82 1hcmB1 VAL 192 H 0.06 0.28 0.12 -0.55 8.24 8.15 1hcmB1 VAL 192 HA 0.05 0.27 1.06 -0.75 4.13 4.76 1hcmB1 VAL 192 HB 0.03 -0.03 0.10 -0.04 2.12 2.19 1hcmB1 VAL 192 HG13 0.03 0.02 -0.17 -0.04 0.97 0.80 1hcmB1 VAL 192 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 1hcmB1 LEU 193 H 0.05 0.62 0.23 -0.55 8.37 8.73 1hcmB1 LEU 193 HA 0.03 0.18 1.03 -0.75 4.35 4.85 1hcmB1 LEU 193 HB2 0.05 -0.06 -0.05 -0.04 1.64 1.54 1hcmB1 LEU 193 HB3 0.04 0.07 -0.09 -0.04 1.64 1.62 1hcmB1 LEU 193 HG 0.10 -0.10 -0.35 -0.04 1.64 1.25 1hcmB1 LEU 193 HD13 0.08 -0.01 -0.28 -0.04 0.93 0.67 1hcmB1 LEU 193 HD23 0.07 0.08 -0.14 -0.04 0.89 0.86 1hcmB1 ASP 194 H 0.00 0.14 0.15 -0.55 8.40 8.15 1hcmB1 ASP 194 HA -0.02 0.14 0.57 -0.75 4.63 4.57 1hcmB1 ASP 194 HB2 -0.02 -0.03 0.13 -0.04 2.71 2.75 1hcmB1 ASP 194 HB3 -0.05 0.04 -0.03 -0.04 2.70 2.62 1hcmB1 THR 195 H -0.02 0.45 0.38 -0.55 8.28 8.54 1hcmB1 THR 195 HA 0.02 0.18 0.89 -0.75 4.39 4.72 1hcmB1 THR 195 HB 0.03 -0.02 -0.12 -0.04 4.32 4.17 1hcmB1 THR 195 HG23 0.03 0.01 -0.27 -0.04 1.22 0.94 1hcmB1 GLY 196 H -0.04 0.37 0.20 -0.55 8.43 8.42 1hcmB1 GLY 196 HA2 -0.11 -0.01 0.33 -0.51 4.01 3.70 1hcmB1 GLY 196 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 1hcmB1 TYR 197 H -0.10 0.13 0.14 -0.55 8.29 7.91 1hcmB1 TYR 197 HA 0.00 0.01 0.43 -0.75 4.56 4.25 1hcmB1 TYR 197 HB2 0.07 0.03 0.12 -0.04 3.06 3.24 1hcmB1 TYR 197 HB3 0.02 0.05 0.04 -0.04 2.98 3.05 1hcmB1 TYR 197 HD2 -0.02 0.03 0.02 -0.04 7.15 7.13 1hcmB1 TYR 197 HE2 -0.35 0.03 -0.03 -0.04 6.85 6.46 1hcmB1 ALA 198 H 0.17 0.19 0.26 -0.55 8.40 8.48 1hcmB1 ALA 198 HA 0.09 0.11 0.37 -0.75 4.34 4.15 1hcmB1 ALA 198 HB3 0.07 0.05 0.10 -0.04 1.41 1.58 1hcmB1 VAL 199 H 0.08 0.09 0.03 -0.55 8.24 7.89 1hcmB1 VAL 199 HA 0.07 0.01 0.18 -0.75 4.13 3.64 1hcmB1 VAL 199 HB 0.06 0.00 -0.25 -0.04 2.12 1.89 1hcmB1 VAL 199 HG13 0.05 -0.00 -0.28 -0.04 0.97 0.69 1hcmB1 VAL 199 HG23 0.05 0.09 -0.01 -0.04 0.95 1.04 1hcmB1 HIS 200 H 0.12 0.56 0.39 -0.55 8.41 8.93 1hcmB1 HIS 200 HA 0.02 0.14 0.94 -0.75 4.63 4.98 1hcmB1 HIS 200 HB2 -0.00 -0.04 0.08 -0.04 3.26 3.25 1hcmB1 HIS 200 HB3 -0.01 0.04 0.24 -0.04 3.20 3.43 1hcmB1 HIS 200 HD2 0.04 -0.01 0.06 -0.04 6.97 7.01 1hcmB1 HIS 200 HE1 0.03 -0.06 -0.00 -0.04 7.75 7.67 1hcmB1 ILE 201 H -0.04 0.27 0.28 -0.55 8.25 8.21 1hcmB1 ILE 201 HA -0.01 0.20 0.95 -0.75 4.18 4.56 1hcmB1 ILE 201 HB -0.32 -0.07 0.22 -0.04 1.89 1.68 1hcmB1 ILE 201 HG12 -0.31 0.05 -0.33 -0.04 1.49 0.86 1hcmB1 ILE 201 HG13 -0.31 -0.01 0.02 -0.04 1.21 0.88 1hcmB1 ILE 201 HG23 -0.56 0.00 -0.11 -0.04 0.93 0.22 1hcmB1 ILE 201 HD13 -0.18 -0.03 0.10 -0.04 0.88 0.72 1hcmB1 SER 202 H -0.56 0.18 0.17 -0.55 8.46 7.71 1hcmB1 SER 202 HA -0.09 0.34 1.25 -0.75 4.49 5.23 1hcmB1 SER 202 HB2 -0.02 -0.03 -0.04 -0.04 3.95 3.82 1hcmB1 SER 202 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 1hcmB1 ARG 203 H -0.02 0.76 0.40 -0.55 8.46 9.04 1hcmB1 ARG 203 HA -0.16 0.11 0.71 -0.75 4.34 4.25 1hcmB1 ARG 203 HB2 -0.07 -0.03 -0.11 -0.04 1.90 1.65 1hcmB1 ARG 203 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.68 1hcmB1 ARG 203 HG2 -0.25 -0.03 -0.45 -0.04 1.67 0.89 1hcmB1 ARG 203 HG3 -0.15 0.38 0.03 -0.04 1.67 1.89 1hcmB1 ARG 203 HD2 -0.11 -0.05 0.16 -0.04 3.22 3.18 1hcmB1 ARG 203 HD3 -0.23 0.01 0.26 -0.04 3.22 3.22 1hcmB1 LEU 204 H 0.00 0.24 0.12 -0.55 8.37 8.19 1hcmB1 LEU 204 HA 0.15 0.24 1.10 -0.75 4.35 5.09 1hcmB1 LEU 204 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1hcmB1 LEU 204 HB3 0.05 0.10 -0.02 -0.04 1.64 1.73 1hcmB1 LEU 204 HG 0.04 -0.01 0.01 -0.04 1.64 1.65 1hcmB1 LEU 204 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 1hcmB1 LEU 204 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.56 1hcmB1 SER 205 H 0.21 0.56 0.28 -0.55 8.46 8.97 1hcmB1 SER 205 HA 0.09 0.12 0.53 -0.75 4.49 4.46 1hcmB1 SER 205 HB2 0.15 -0.06 0.21 -0.04 3.95 4.21 1hcmB1 SER 205 HB3 0.40 0.17 0.17 -0.04 3.93 4.63 1hcmB1 ALA 206 H 0.04 0.14 0.23 -0.55 8.40 8.26 1hcmB1 ALA 206 HA 0.02 0.29 0.40 -0.75 4.34 4.30 1hcmB1 ALA 206 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 1hcmB1 SER 207 H 0.02 -0.07 -0.25 -0.55 8.46 7.62 1hcmB1 SER 207 HA 0.04 0.20 0.58 -0.75 4.49 4.55 1hcmB1 SER 207 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 1hcmB1 SER 207 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1hcmB1 GLY 208 H 0.02 0.24 -0.21 -0.55 8.43 7.94 1hcmB1 GLY 208 HA2 0.04 0.10 0.22 -0.51 4.01 3.85 1hcmB1 GLY 208 HA3 0.07 0.15 0.57 -0.51 4.01 4.28 1hcmB1 ARG 209 H -0.16 -0.03 -0.22 -0.55 8.46 7.49 1hcmB1 ARG 209 HA -0.33 0.15 0.45 -0.75 4.34 3.86 1hcmB1 ARG 209 HB2 -1.04 0.05 -0.07 -0.04 1.90 0.81 1hcmB1 ARG 209 HB3 -0.77 -0.04 -0.00 -0.04 1.80 0.94 1hcmB1 ARG 209 HG2 -1.68 -0.00 -0.32 -0.04 1.67 -0.38 1hcmB1 ARG 209 HG3 -1.81 -0.07 -0.04 -0.04 1.67 -0.29 1hcmB1 ARG 209 HD2 -3.24 0.02 -0.13 -0.04 3.22 -0.17 1hcmB1 ARG 209 HD3 -1.31 0.04 -0.10 -0.04 3.22 1.81 1hcmB1 TYR 210 H -0.06 -0.05 0.02 -0.55 8.29 7.65 1hcmB1 TYR 210 HA -0.20 0.35 1.18 -0.75 4.56 5.14 1hcmB1 TYR 210 HB2 0.00 -0.13 0.13 -0.04 3.06 3.02 1hcmB1 TYR 210 HB3 -0.42 0.10 -0.05 -0.04 2.98 2.57 1hcmB1 TYR 210 HD2 -0.17 0.00 -0.07 -0.04 7.15 6.87 1hcmB1 TYR 210 HE2 -0.16 0.00 -0.05 -0.04 6.85 6.60 1hcmB1 LEU 211 H -0.07 0.57 0.32 -0.55 8.37 8.65 1hcmB1 LEU 211 HA 0.06 0.18 0.94 -0.75 4.35 4.78 1hcmB1 LEU 211 HB2 0.04 -0.00 -0.06 -0.04 1.64 1.57 1hcmB1 LEU 211 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.67 1hcmB1 LEU 211 HG 0.02 0.02 -0.43 -0.04 1.64 1.21 1hcmB1 LEU 211 HD13 0.05 0.04 -0.11 -0.04 0.93 0.87 1hcmB1 LEU 211 HD23 0.07 -0.02 -0.19 -0.04 0.89 0.71 1hcmB1 PHE 212 H 0.22 0.92 0.39 -0.55 8.34 9.32 1hcmB1 PHE 212 HA 0.00 0.34 1.13 -0.75 4.62 5.34 1hcmB1 PHE 212 HB2 -0.05 -0.04 -0.02 -0.04 3.15 2.99 1hcmB1 PHE 212 HB3 -0.04 0.04 -0.13 -0.04 3.06 2.90 1hcmB1 PHE 212 HD2 -0.02 0.05 -0.25 -0.04 7.28 7.02 1hcmB1 PHE 212 HE2 -0.03 -0.06 -0.19 -0.04 7.38 7.06 1hcmB1 PHE 212 HZ -0.14 0.16 -0.13 -0.04 7.32 7.17 1hcmB1 VAL 213 H 0.08 0.62 0.30 -0.55 8.24 8.69 1hcmB1 VAL 213 HA 0.02 0.31 1.09 -0.75 4.13 4.79 1hcmB1 VAL 213 HB 0.03 0.03 -0.03 -0.04 2.12 2.11 1hcmB1 VAL 213 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.73 1hcmB1 VAL 213 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.65 1hcmB1 ILE 214 H 0.02 0.44 0.26 -0.55 8.25 8.42 1hcmB1 ILE 214 HA 0.04 0.43 1.04 -0.75 4.18 4.94 1hcmB1 ILE 214 HB 0.01 -0.05 -0.25 -0.04 1.89 1.56 1hcmB1 ILE 214 HG12 0.01 0.14 -0.30 -0.04 1.49 1.30 1hcmB1 ILE 214 HG13 0.01 0.12 -0.16 -0.04 1.21 1.14 1hcmB1 ILE 214 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 1hcmB1 ILE 214 HD13 -0.03 -0.03 -0.28 -0.04 0.88 0.50 1hcmB1 GLY 215 H 0.03 0.47 0.18 -0.55 8.43 8.56 1hcmB1 GLY 215 HA2 0.08 0.10 0.97 -0.51 4.01 4.65 1hcmB1 GLY 215 HA3 0.05 0.07 0.15 -0.51 4.01 3.77 1hcmB1 ARG 216 H 0.01 0.65 0.27 -0.55 8.46 8.84 1hcmB1 ARG 216 HA -0.13 0.43 0.59 -0.75 4.34 4.48 1hcmB1 ARG 216 HB2 -0.02 -0.04 0.15 -0.04 1.90 1.95 1hcmB1 ARG 216 HB3 -0.08 0.08 0.25 -0.04 1.80 2.01 1hcmB1 ARG 216 HG2 -0.27 -0.02 0.14 -0.04 1.67 1.48 1hcmB1 ARG 216 HG3 -0.09 0.10 0.13 -0.04 1.67 1.78 1hcmB1 ARG 216 HD2 -0.01 -0.02 0.08 -0.04 3.22 3.22 1hcmB1 ARG 216 HD3 -0.05 0.01 0.13 -0.04 3.22 3.26 1hcmB1 ASP 217 H 0.01 0.08 -0.37 -0.55 8.40 7.57 1hcmB1 ASP 217 HA -0.00 0.34 0.71 -0.75 4.63 4.92 1hcmB1 ASP 217 HB2 0.03 0.15 0.13 -0.04 2.71 2.97 1hcmB1 ASP 217 HB3 0.04 -0.09 0.01 -0.04 2.70 2.62 1hcmB1 GLY 218 H -0.03 0.48 -0.43 -0.55 8.43 7.90 1hcmB1 GLY 218 HA2 -0.05 0.03 0.07 -0.51 4.01 3.55 1hcmB1 GLY 218 HA3 -0.09 0.07 0.20 -0.51 4.01 3.67 1hcmB1 LYS 219 H 0.01 -0.02 -0.29 -0.55 8.42 7.56 1hcmB1 LYS 219 HA 0.03 0.20 0.70 -0.75 4.32 4.50 1hcmB1 LYS 219 HB2 0.05 0.07 -0.03 -0.04 1.87 1.91 1hcmB1 LYS 219 HB3 0.04 -0.14 0.01 -0.04 1.79 1.66 1hcmB1 LYS 219 HG2 0.05 0.05 -0.06 -0.04 1.46 1.47 1hcmB1 LYS 219 HG3 0.05 -0.04 -0.36 -0.04 1.46 1.07 1hcmB1 LYS 219 HD2 0.07 0.07 0.04 -0.04 1.69 1.83 1hcmB1 LYS 219 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.65 1hcmB1 LYS 219 HE2 0.07 -0.00 -0.10 -0.04 2.99 2.92 1hcmB1 LYS 219 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.96 1hcmB1 VAL 220 H 0.06 0.74 0.41 -0.55 8.24 8.90 1hcmB1 VAL 220 HA 0.06 0.29 1.11 -0.75 4.13 4.83 1hcmB1 VAL 220 HB 0.06 0.04 0.07 -0.04 2.12 2.26 1hcmB1 VAL 220 HG13 0.14 -0.03 -0.30 -0.04 0.97 0.74 1hcmB1 VAL 220 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.66 1hcmB1 ASN 221 H 0.07 0.62 0.32 -0.55 8.53 8.99 1hcmB1 ASN 221 HA 0.06 0.26 1.12 -0.75 4.76 5.44 1hcmB1 ASN 221 HB2 0.04 -0.06 0.08 -0.04 2.88 2.90 1hcmB1 ASN 221 HB3 0.03 -0.04 -0.07 -0.04 2.79 2.66 1hcmB1 ASN 221 HD21 0.05 0.07 0.04 -0.04 7.03 7.15 1hcmB1 ASN 221 HD22 0.04 -0.08 0.02 -0.04 7.74 7.69 1hcmB1 MET 222 H -0.00 0.78 0.37 -0.55 8.47 9.07 1hcmB1 MET 222 HA -0.40 0.24 0.96 -0.75 4.52 4.57 1hcmB1 MET 222 HB2 -0.16 0.00 -0.14 -0.04 2.15 1.81 1hcmB1 MET 222 HB3 -0.10 -0.04 0.10 -0.04 2.03 1.95 1hcmB1 MET 222 HG2 -0.31 -0.05 -0.30 -0.04 2.63 1.92 1hcmB1 MET 222 HG3 -0.98 -0.01 -0.13 -0.04 2.56 1.40 1hcmB1 MET 222 HE3 -1.06 0.10 -0.06 -0.04 2.10 1.04 1hcmB1 ILE 223 H -0.21 0.65 0.30 -0.55 8.25 8.45 1hcmB1 ILE 223 HA -0.00 0.27 1.07 -0.75 4.18 4.77 1hcmB1 ILE 223 HB -0.02 -0.00 0.04 -0.04 1.89 1.87 1hcmB1 ILE 223 HG12 0.02 -0.03 -0.50 -0.04 1.49 0.94 1hcmB1 ILE 223 HG13 -0.01 -0.05 -0.64 -0.04 1.21 0.46 1hcmB1 ILE 223 HG23 0.03 -0.02 -0.36 -0.04 0.93 0.55 1hcmB1 ILE 223 HD13 0.03 0.01 -0.26 -0.04 0.88 0.61 1hcmB1 ASP 224 H 0.03 0.38 0.27 -0.55 8.40 8.53 1hcmB1 ASP 224 HA -0.09 0.18 0.89 -0.75 4.63 4.87 1hcmB1 ASP 224 HB2 0.14 0.09 0.10 -0.04 2.71 3.00 1hcmB1 ASP 224 HB3 0.02 -0.01 0.25 -0.04 2.70 2.91 1hcmB1 LEU 225 H -0.19 0.70 0.34 -0.55 8.37 8.67 1hcmB1 LEU 225 HA -0.04 0.08 0.47 -0.75 4.35 4.11 1hcmB1 LEU 225 HB2 -0.01 0.15 0.16 -0.04 1.64 1.90 1hcmB1 LEU 225 HB3 0.10 -0.08 0.16 -0.04 1.64 1.78 1hcmB1 LEU 225 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 1hcmB1 LEU 225 HD13 0.08 0.02 -0.10 -0.04 0.93 0.90 1hcmB1 LEU 225 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1hcmB1 TRP 226 H 0.02 0.06 -0.44 -0.55 7.97 7.05 1hcmB1 TRP 226 HA -0.17 0.13 0.79 -0.75 4.62 4.62 1hcmB1 TRP 226 HB2 -0.16 0.03 -0.09 -0.04 3.23 2.97 1hcmB1 TRP 226 HB3 -0.12 0.09 -0.15 -0.04 3.23 3.01 1hcmB1 TRP 226 HD1 -0.13 0.09 -0.41 -0.04 7.22 6.74 1hcmB1 TRP 226 HE1 -0.07 0.03 -0.13 -0.04 10.20 9.99 1hcmB1 TRP 226 HE3 -0.09 0.09 -0.46 -0.04 7.59 7.09 1hcmB1 TRP 226 HZ2 -0.05 0.02 -0.08 -0.04 7.44 7.29 1hcmB1 TRP 226 HZ3 -0.05 0.14 -0.40 -0.04 7.13 6.78 1hcmB1 TRP 226 HH2 -0.04 0.04 -0.08 -0.04 7.19 7.07 1hcmB1 MET 227 H -0.02 0.24 -0.19 -0.55 8.47 7.95 1hcmB1 MET 227 HA -0.02 0.09 0.54 -0.75 4.52 4.38 1hcmB1 MET 227 HB2 -0.06 0.08 -0.13 -0.04 2.15 2.00 1hcmB1 MET 227 HB3 -0.05 -0.04 -0.13 -0.04 2.03 1.78 1hcmB1 MET 227 HG2 0.01 0.04 0.05 -0.04 2.63 2.69 1hcmB1 MET 227 HG3 0.02 -0.10 0.01 -0.04 2.56 2.45 1hcmB1 MET 227 HE3 -0.00 0.05 -0.02 -0.04 2.10 2.09 1hcmB1 LYS 228 H -0.07 0.14 0.10 -0.55 8.42 8.03 1hcmB1 LYS 228 HA -0.18 0.07 0.15 -0.75 4.32 3.60 1hcmB1 LYS 228 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.82 1hcmB1 LYS 228 HB3 -0.06 0.01 0.03 -0.04 1.79 1.73 1hcmB1 LYS 228 HG2 -0.07 0.20 0.09 -0.04 1.46 1.63 1hcmB1 LYS 228 HG3 -0.06 -0.06 0.12 -0.04 1.46 1.43 1hcmB1 LYS 228 HD2 -0.03 0.00 0.05 -0.04 1.69 1.67 1hcmB1 LYS 228 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 1hcmB1 LYS 228 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1hcmB1 LYS 228 HE3 -0.03 0.03 0.05 -0.04 2.99 3.00 1hcmB1 GLU 229 H -0.08 0.05 -0.26 -0.55 8.60 7.76 1hcmB1 GLU 229 HA -0.08 0.23 0.84 -0.75 4.29 4.54 1hcmB1 GLU 229 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 1hcmB1 GLU 229 HB3 0.03 0.08 -0.00 -0.04 1.99 2.05 1hcmB1 GLU 229 HG2 0.05 0.07 -0.04 -0.04 2.34 2.38 1hcmB1 GLU 229 HG3 -0.00 -0.10 -0.23 -0.04 2.34 1.97 1hcmB1 PRO 230 HA -0.06 0.09 0.42 -0.51 4.44 4.39 1hcmB1 PRO 230 HB2 0.10 -0.04 -0.07 -0.04 2.28 2.23 1hcmB1 PRO 230 HB3 -0.01 -0.00 -0.12 -0.04 2.02 1.85 1hcmB1 PRO 230 HG2 -0.65 -0.05 -0.01 -0.04 2.03 1.28 1hcmB1 PRO 230 HG3 -0.42 0.11 -0.03 -0.04 2.03 1.65 1hcmB1 PRO 230 HD2 -0.20 0.05 0.09 -0.04 3.68 3.58 1hcmB1 PRO 230 HD3 -0.59 0.41 -0.27 -0.04 3.65 3.15 1hcmB1 THR 231 H 0.00 0.16 0.26 -0.55 8.28 8.16 1hcmB1 THR 231 HA 0.03 0.12 0.55 -0.75 4.39 4.33 1hcmB1 THR 231 HB 0.00 0.16 -0.23 -0.04 4.32 4.21 1hcmB1 THR 231 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.98 1hcmB1 THR 232 H 0.00 0.17 0.12 -0.55 8.28 8.03 1hcmB1 THR 232 HA 0.03 0.18 0.60 -0.75 4.39 4.45 1hcmB1 THR 232 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1hcmB1 THR 232 HG23 0.15 -0.00 -0.11 -0.04 1.22 1.22 1hcmB1 VAL 233 H 0.03 0.47 0.51 -0.55 8.24 8.71 1hcmB1 VAL 233 HA 0.10 0.12 0.76 -0.75 4.13 4.36 1hcmB1 VAL 233 HB 0.04 0.07 0.16 -0.04 2.12 2.35 1hcmB1 VAL 233 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 1hcmB1 VAL 233 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1hcmB1 ALA 234 H 0.05 0.33 0.21 -0.55 8.40 8.45 1hcmB1 ALA 234 HA -0.10 0.19 0.75 -0.75 4.34 4.43 1hcmB1 ALA 234 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 1hcmB1 GLU 235 H 0.02 0.58 0.39 -0.55 8.60 9.05 1hcmB1 GLU 235 HA 0.10 0.23 0.92 -0.75 4.29 4.79 1hcmB1 GLU 235 HB2 0.10 0.08 0.19 -0.04 2.09 2.41 1hcmB1 GLU 235 HB3 0.12 -0.08 -0.11 -0.04 1.99 1.88 1hcmB1 GLU 235 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1hcmB1 GLU 235 HG3 0.08 0.13 -0.17 -0.04 2.34 2.34 1hcmB1 ILE 236 H 0.11 0.50 0.39 -0.55 8.25 8.70 1hcmB1 ILE 236 HA 0.18 0.23 0.37 -0.75 4.18 4.21 1hcmB1 ILE 236 HB 0.24 0.12 -0.21 -0.04 1.89 2.01 1hcmB1 ILE 236 HG12 0.12 0.07 0.01 -0.04 1.49 1.64 1hcmB1 ILE 236 HG13 0.22 0.08 0.03 -0.04 1.21 1.50 1hcmB1 ILE 236 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.64 1hcmB1 ILE 236 HD13 -0.16 -0.04 -0.07 -0.04 0.88 0.57 1hcmB1 LYS 237 H 0.17 0.24 0.13 -0.55 8.42 8.41 1hcmB1 LYS 237 HA 0.03 0.30 0.97 -0.75 4.32 4.86 1hcmB1 LYS 237 HB2 0.13 -0.03 -0.02 -0.04 1.87 1.91 1hcmB1 LYS 237 HB3 0.25 -0.02 0.05 -0.04 1.79 2.03 1hcmB1 LYS 237 HG2 -0.22 0.02 0.02 -0.04 1.46 1.24 1hcmB1 LYS 237 HG3 -0.01 -0.05 -0.19 -0.04 1.46 1.17 1hcmB1 LYS 237 HD2 0.11 -0.08 -0.01 -0.04 1.69 1.67 1hcmB1 LYS 237 HD3 0.09 -0.07 -0.01 -0.04 1.68 1.65 1hcmB1 LYS 237 HE2 0.02 -0.10 0.01 -0.04 2.99 2.88 1hcmB1 LYS 237 HE3 0.06 0.01 0.12 -0.04 2.99 3.15 1hcmB1 ILE 238 H -0.09 0.58 0.21 -0.55 8.25 8.40 1hcmB1 ILE 238 HA 0.06 0.18 0.89 -0.75 4.18 4.56 1hcmB1 ILE 238 HB -0.04 -0.05 -0.01 -0.04 1.89 1.74 1hcmB1 ILE 238 HG12 -0.05 -0.03 -0.17 -0.04 1.49 1.20 1hcmB1 ILE 238 HG13 -0.08 0.11 -0.03 -0.04 1.21 1.18 1hcmB1 ILE 238 HG23 -0.01 0.00 -0.28 -0.04 0.93 0.60 1hcmB1 ILE 238 HD13 -0.06 -0.01 -0.45 -0.04 0.88 0.32 1hcmB1 GLY 239 H -0.53 0.31 0.04 -0.55 8.43 7.70 1hcmB1 GLY 239 HA2 -0.72 0.01 0.30 -0.51 4.01 3.09 1hcmB1 GLY 239 HA3 -0.24 0.10 0.44 -0.51 4.01 3.80 1hcmB1 SER 240 H 0.03 0.64 0.35 -0.55 8.46 8.93 1hcmB1 SER 240 HA -0.01 0.29 0.87 -0.75 4.49 4.88 1hcmB1 SER 240 HB2 0.40 -0.04 0.01 -0.04 3.95 4.28 1hcmB1 SER 240 HB3 0.25 -0.07 -0.01 -0.04 3.93 4.06 1hcmB1 GLU 241 H 0.13 0.36 0.23 -0.55 8.60 8.78 1hcmB1 GLU 241 HA 0.02 0.48 0.88 -0.75 4.29 4.92 1hcmB1 GLU 241 HB2 0.27 -0.18 0.12 -0.04 2.09 2.26 1hcmB1 GLU 241 HB3 0.14 0.03 0.06 -0.04 1.99 2.18 1hcmB1 GLU 241 HG2 0.08 0.24 -0.06 -0.04 2.34 2.56 1hcmB1 GLU 241 HG3 0.16 -0.10 -0.36 -0.04 2.34 2.00 1hcmB1 ALA 242 H -0.11 0.77 0.26 -0.55 8.40 8.78 1hcmB1 ALA 242 HA -0.14 -0.07 0.85 -0.75 4.34 4.23 1hcmB1 ALA 242 HB3 -0.06 0.05 -0.08 -0.04 1.41 1.27 1hcmB1 ARG 243 H -0.15 0.21 0.25 -0.55 8.46 8.22 1hcmB1 ARG 243 HA -0.12 0.20 0.90 -0.75 4.34 4.57 1hcmB1 ARG 243 HB2 -0.18 0.07 0.01 -0.04 1.90 1.75 1hcmB1 ARG 243 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 1hcmB1 ARG 243 HG2 -0.97 -0.07 -0.43 -0.04 1.67 0.16 1hcmB1 ARG 243 HG3 -0.46 -0.03 -0.08 -0.04 1.67 1.07 1hcmB1 ARG 243 HD2 -0.72 -0.05 0.03 -0.04 3.22 2.43 1hcmB1 ARG 243 HD3 -0.53 0.16 0.13 -0.04 3.22 2.94 1hcmB1 SER 244 H -0.04 0.17 0.23 -0.55 8.46 8.27 1hcmB1 SER 244 HA -0.02 0.26 1.17 -0.75 4.49 5.15 1hcmB1 SER 244 HB2 -0.06 -0.02 0.01 -0.04 3.95 3.84 1hcmB1 SER 244 HB3 -0.08 -0.04 0.03 -0.04 3.93 3.80 1hcmB1 ILE 245 H -0.10 0.33 0.23 -0.55 8.25 8.15 1hcmB1 ILE 245 HA -0.17 0.30 0.87 -0.75 4.18 4.43 1hcmB1 ILE 245 HB -0.06 0.02 -0.31 -0.04 1.89 1.50 1hcmB1 ILE 245 HG12 -0.24 -0.05 -0.12 -0.04 1.49 1.04 1hcmB1 ILE 245 HG13 -0.17 0.16 0.00 -0.04 1.21 1.16 1hcmB1 ILE 245 HG23 -0.07 -0.02 -0.28 -0.04 0.93 0.53 1hcmB1 ILE 245 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.60 1hcmB1 GLU 246 H -0.31 0.52 0.33 -0.55 8.60 8.59 1hcmB1 GLU 246 HA -0.17 0.10 0.54 -0.75 4.29 4.01 1hcmB1 GLU 246 HB2 -0.16 0.26 -0.19 -0.04 2.09 1.97 1hcmB1 GLU 246 HB3 -0.28 -0.08 -0.22 -0.04 1.99 1.36 1hcmB1 GLU 246 HG2 -0.04 -0.13 -0.31 -0.04 2.34 1.82 1hcmB1 GLU 246 HG3 0.02 0.11 -0.13 -0.04 2.34 2.31 1hcmB1 THR 247 H -0.07 0.24 0.13 -0.55 8.28 8.04 1hcmB1 THR 247 HA -0.12 0.23 1.12 -0.75 4.39 4.87 1hcmB1 THR 247 HB -0.05 -0.10 0.14 -0.04 4.32 4.26 1hcmB1 THR 247 HG23 -0.31 -0.02 -0.34 -0.04 1.22 0.51 1hcmB1 SER 248 H 0.04 0.51 0.29 -0.55 8.46 8.76 1hcmB1 SER 248 HA -0.12 0.05 0.44 -0.75 4.49 4.10 1hcmB1 SER 248 HB2 -0.20 -0.01 0.05 -0.04 3.95 3.75 1hcmB1 SER 248 HB3 -0.66 0.01 0.08 -0.04 3.93 3.32 1hcmB1 LYS 249 H -0.09 0.17 0.19 -0.55 8.42 8.14 1hcmB1 LYS 249 HA -0.04 0.12 0.93 -0.75 4.32 4.57 1hcmB1 LYS 249 HB2 -0.34 0.02 0.02 -0.04 1.87 1.54 1hcmB1 LYS 249 HB3 -0.42 0.03 0.16 -0.04 1.79 1.52 1hcmB1 LYS 249 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 1hcmB1 LYS 249 HG3 -0.04 -0.03 -0.47 -0.04 1.46 0.88 1hcmB1 LYS 249 HD2 -0.04 -0.08 0.05 -0.04 1.69 1.58 1hcmB1 LYS 249 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1hcmB1 LYS 249 HE2 0.02 0.15 0.07 -0.04 2.99 3.19 1hcmB1 LYS 249 HE3 -0.00 -0.12 0.05 -0.04 2.99 2.87 1hcmB1 MET 250 H 0.05 -0.02 -0.07 -0.55 8.47 7.88 1hcmB1 MET 250 HA -0.03 0.16 0.56 -0.75 4.52 4.46 1hcmB1 MET 250 HB2 -0.09 0.15 -0.16 -0.04 2.15 2.01 1hcmB1 MET 250 HB3 0.12 -0.13 -0.02 -0.04 2.03 1.96 1hcmB1 MET 250 HG2 0.01 -0.10 -0.31 -0.04 2.63 2.20 1hcmB1 MET 250 HG3 0.22 0.27 -0.35 -0.04 2.56 2.66 1hcmB1 MET 250 HE3 0.02 0.01 -0.12 -0.04 2.10 1.97 1hcmB1 GLU 251 H 0.05 0.22 0.13 -0.55 8.60 8.46 1hcmB1 GLU 251 HA 0.06 -0.01 0.35 -0.75 4.29 3.93 1hcmB1 GLU 251 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 1hcmB1 GLU 251 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1hcmB1 GLU 251 HG2 0.01 -0.00 -0.17 -0.04 2.34 2.14 1hcmB1 GLU 251 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1hcmB1 GLY 252 H 0.01 0.07 0.16 -0.55 8.43 8.13 1hcmB1 GLY 252 HA2 -0.13 -0.01 0.37 -0.51 4.01 3.74 1hcmB1 GLY 252 HA3 -0.12 0.21 0.71 -0.51 4.01 4.30 1hcmB1 TRP 253 H 0.24 0.74 -0.19 -0.55 7.97 8.22 1hcmB1 TRP 253 HA -0.05 0.23 0.85 -0.75 4.62 4.90 1hcmB1 TRP 253 HB2 0.05 0.00 -0.01 -0.04 3.23 3.23 1hcmB1 TRP 253 HB3 -0.06 -0.11 0.13 -0.04 3.23 3.15 1hcmB1 TRP 253 HD1 0.03 0.17 -0.29 -0.04 7.22 7.08 1hcmB1 TRP 253 HE1 0.01 0.02 -0.08 -0.04 10.20 10.10 1hcmB1 TRP 253 HE3 -0.02 -0.08 -0.02 -0.04 7.59 7.42 1hcmB1 TRP 253 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 1hcmB1 TRP 253 HZ3 0.15 0.02 -0.01 -0.04 7.13 7.26 1hcmB1 TRP 253 HH2 0.09 0.06 0.06 -0.04 7.19 7.36 1hcmB1 GLU 254 H 0.01 0.07 -0.23 -0.55 8.60 7.90 1hcmB1 GLU 254 HA 0.04 0.13 0.47 -0.75 4.29 4.17 1hcmB1 GLU 254 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1hcmB1 GLU 254 HB3 0.01 -0.09 -0.04 -0.04 1.99 1.83 1hcmB1 GLU 254 HG2 0.02 0.07 -0.09 -0.04 2.34 2.31 1hcmB1 GLU 254 HG3 0.03 0.09 -0.04 -0.04 2.34 2.37 1hcmB1 ASP 255 H 0.02 0.10 0.30 -0.55 8.40 8.28 1hcmB1 ASP 255 HA 0.05 -0.01 0.38 -0.75 4.63 4.30 1hcmB1 ASP 255 HB2 -0.00 0.28 -0.04 -0.04 2.71 2.91 1hcmB1 ASP 255 HB3 0.06 0.06 0.11 -0.04 2.70 2.89 1hcmB1 LYS 256 H -0.04 0.41 -0.51 -0.55 8.42 7.72 1hcmB1 LYS 256 HA -0.23 0.07 0.47 -0.75 4.32 3.88 1hcmB1 LYS 256 HB2 -0.04 0.04 -0.05 -0.04 1.87 1.78 1hcmB1 LYS 256 HB3 -0.00 0.02 0.12 -0.04 1.79 1.89 1hcmB1 LYS 256 HG2 0.53 0.02 -0.02 -0.04 1.46 1.96 1hcmB1 LYS 256 HG3 -1.18 -0.03 -0.14 -0.04 1.46 0.07 1hcmB1 LYS 256 HD2 -0.19 -0.02 0.01 -0.04 1.69 1.46 1hcmB1 LYS 256 HD3 -0.27 -0.02 0.06 -0.04 1.68 1.41 1hcmB1 LYS 256 HE2 -0.32 0.02 0.01 -0.04 2.99 2.66 1hcmB1 LYS 256 HE3 -0.19 -0.02 0.01 -0.04 2.99 2.74 1hcmB1 TYR 257 H -0.10 0.13 0.13 -0.55 8.29 7.91 1hcmB1 TYR 257 HA -0.07 0.18 1.05 -0.75 4.56 4.96 1hcmB1 TYR 257 HB2 -0.36 -0.09 -0.04 -0.04 3.06 2.52 1hcmB1 TYR 257 HB3 -0.01 0.09 0.01 -0.04 2.98 3.03 1hcmB1 TYR 257 HD2 -0.42 0.07 -0.06 -0.04 7.15 6.70 1hcmB1 TYR 257 HE2 0.06 0.05 -0.05 -0.04 6.85 6.86 1hcmB1 ALA 258 H 0.05 0.61 0.25 -0.55 8.40 8.76 1hcmB1 ALA 258 HA -0.28 0.21 0.98 -0.75 4.34 4.50 1hcmB1 ALA 258 HB3 -0.51 0.00 -0.11 -0.04 1.41 0.75 1hcmB1 ILE 259 H -0.47 0.68 0.33 -0.55 8.25 8.24 1hcmB1 ILE 259 HA -0.29 0.29 1.02 -0.75 4.18 4.46 1hcmB1 ILE 259 HB -1.23 -0.05 -0.24 -0.04 1.89 0.33 1hcmB1 ILE 259 HG12 -0.31 0.07 -0.21 -0.04 1.49 1.00 1hcmB1 ILE 259 HG13 -0.22 0.04 -0.20 -0.04 1.21 0.79 1hcmB1 ILE 259 HG23 -1.15 0.01 -0.20 -0.04 0.93 -0.46 1hcmB1 ILE 259 HD13 -0.46 -0.02 -0.23 -0.04 0.88 0.13 1hcmB1 ALA 260 H -0.14 0.49 0.28 -0.55 8.40 8.49 1hcmB1 ALA 260 HA -0.14 0.25 0.97 -0.75 4.34 4.66 1hcmB1 ALA 260 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 1hcmB1 GLY 261 H -0.07 0.51 0.25 -0.55 8.43 8.57 1hcmB1 GLY 261 HA2 0.03 0.18 1.11 -0.51 4.01 4.83 1hcmB1 GLY 261 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 1hcmB1 ALA 262 H 0.03 0.70 0.45 -0.55 8.40 9.03 1hcmB1 ALA 262 HA 0.02 0.04 1.23 -0.75 4.34 4.88 1hcmB1 ALA 262 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.34 1hcmB1 TYR 263 H 0.18 0.72 0.38 -0.55 8.29 9.02 1hcmB1 TYR 263 HA 0.07 -0.05 0.68 -0.75 4.56 4.51 1hcmB1 TYR 263 HB2 0.09 0.03 -0.07 -0.04 3.06 3.08 1hcmB1 TYR 263 HB3 0.14 -0.04 -0.02 -0.04 2.98 3.02 1hcmB1 TYR 263 HD2 0.06 0.02 -0.13 -0.04 7.15 7.06 1hcmB1 TYR 263 HE2 0.07 0.09 -0.05 -0.04 6.85 6.91 1hcmB1 TRP 264 H 0.25 0.45 0.24 -0.55 7.97 8.36 1hcmB1 TRP 264 HA 0.06 0.01 0.32 -0.75 4.62 4.25 1hcmB1 TRP 264 HB2 0.09 0.05 -0.16 -0.04 3.23 3.17 1hcmB1 TRP 264 HB3 0.09 -0.09 0.01 -0.04 3.23 3.20 1hcmB1 TRP 264 HD1 0.03 -0.08 -0.30 -0.04 7.22 6.82 1hcmB1 TRP 264 HE1 -0.04 0.52 -0.13 -0.04 10.20 10.51 1hcmB1 TRP 264 HE3 0.05 0.06 0.04 -0.04 7.59 7.70 1hcmB1 TRP 264 HZ2 0.00 0.12 -0.16 -0.04 7.44 7.36 1hcmB1 TRP 264 HZ3 0.04 0.01 0.03 -0.04 7.13 7.17 1hcmB1 TRP 264 HH2 0.03 -0.01 0.00 -0.04 7.19 7.17 1hcmB1 PRO 265 HA -2.55 0.13 0.30 -0.51 4.44 1.81 1hcmB1 PRO 265 HB2 -0.50 0.04 -0.14 -0.04 2.28 1.63 1hcmB1 PRO 265 HB3 -1.06 0.05 0.07 -0.04 2.02 1.04 1hcmB1 PRO 265 HG2 -0.15 -0.12 0.06 -0.04 2.03 1.77 1hcmB1 PRO 265 HG3 -0.34 0.22 0.05 -0.04 2.03 1.92 1hcmB1 PRO 265 HD2 -0.18 0.18 0.22 -0.04 3.68 3.86 1hcmB1 PRO 265 HD3 -0.09 0.06 0.44 -0.04 3.65 4.03 1hcmB1 PRO 266 HA -0.09 0.21 0.39 -0.51 4.44 4.44 1hcmB1 PRO 266 HB2 -0.13 -0.19 0.12 -0.04 2.28 2.03 1hcmB1 PRO 266 HB3 -0.07 0.20 -0.14 -0.04 2.02 1.97 1hcmB1 PRO 266 HG2 -0.17 0.12 0.12 -0.04 2.03 2.06 1hcmB1 PRO 266 HG3 -0.08 0.03 0.06 -0.04 2.03 1.99 1hcmB1 PRO 266 HD2 -0.63 0.05 0.14 -0.04 3.68 3.20 1hcmB1 PRO 266 HD3 -1.70 0.10 0.19 -0.04 3.65 2.20 1hcmB1 GLN 267 H -0.07 0.43 0.32 -0.55 8.47 8.61 1hcmB1 GLN 267 HA -0.13 0.09 0.62 -0.75 4.36 4.18 1hcmB1 GLN 267 HB2 -0.19 0.04 -0.02 -0.04 2.15 1.95 1hcmB1 GLN 267 HB3 -0.18 -0.02 -0.46 -0.04 2.02 1.32 1hcmB1 GLN 267 HG2 -0.14 0.14 -0.27 -0.04 2.40 2.09 1hcmB1 GLN 267 HG3 -0.09 0.01 -0.38 -0.04 2.39 1.89 1hcmB1 GLN 267 HE21 0.08 0.25 0.05 -0.04 6.97 7.31 1hcmB1 GLN 267 HE22 -0.04 0.29 0.02 -0.04 7.69 7.93 1hcmB1 TYR 268 H -0.37 0.57 0.36 -0.55 8.29 8.29 1hcmB1 TYR 268 HA -0.09 0.26 0.98 -0.75 4.56 4.95 1hcmB1 TYR 268 HB2 -0.12 0.06 0.05 -0.04 3.06 3.00 1hcmB1 TYR 268 HB3 -0.09 -0.02 -0.05 -0.04 2.98 2.78 1hcmB1 TYR 268 HD2 -0.09 0.01 -0.31 -0.04 7.15 6.72 1hcmB1 TYR 268 HE2 -0.06 0.01 -0.19 -0.04 6.85 6.57 1hcmB1 VAL 269 H 0.03 0.56 0.32 -0.55 8.24 8.60 1hcmB1 VAL 269 HA -0.07 0.30 1.16 -0.75 4.13 4.77 1hcmB1 VAL 269 HB -0.07 0.01 -0.09 -0.04 2.12 1.93 1hcmB1 VAL 269 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.85 1hcmB1 VAL 269 HG23 -0.08 -0.01 -0.31 -0.04 0.95 0.50 1hcmB1 ILE 270 H -0.04 0.61 0.34 -0.55 8.25 8.61 1hcmB1 ILE 270 HA -0.10 0.19 0.89 -0.75 4.18 4.41 1hcmB1 ILE 270 HB -0.09 -0.05 0.18 -0.04 1.89 1.90 1hcmB1 ILE 270 HG12 0.07 0.01 -0.09 -0.04 1.49 1.44 1hcmB1 ILE 270 HG13 0.09 -0.04 -0.18 -0.04 1.21 1.05 1hcmB1 ILE 270 HG23 -0.28 -0.01 -0.12 -0.04 0.93 0.48 1hcmB1 ILE 270 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.77 1hcmB1 MET 271 H -0.06 0.80 0.36 -0.55 8.47 9.03 1hcmB1 MET 271 HA -0.08 0.21 0.96 -0.75 4.52 4.87 1hcmB1 MET 271 HB2 -0.06 -0.03 -0.16 -0.04 2.15 1.85 1hcmB1 MET 271 HB3 -0.08 -0.06 -0.34 -0.04 2.03 1.51 1hcmB1 MET 271 HG2 -0.14 0.04 -0.44 -0.04 2.63 2.06 1hcmB1 MET 271 HG3 -0.09 -0.06 -0.60 -0.04 2.56 1.77 1hcmB1 MET 271 HE3 -0.08 -0.01 -0.30 -0.04 2.10 1.66 1hcmB1 ASP 272 H -0.06 0.60 0.15 -0.55 8.40 8.54 1hcmB1 ASP 272 HA 0.10 0.18 0.58 -0.75 4.63 4.74 1hcmB1 ASP 272 HB2 0.00 0.15 0.15 -0.04 2.71 2.98 1hcmB1 ASP 272 HB3 -0.02 -0.32 0.21 -0.04 2.70 2.53 1hcmB1 GLY 273 H -0.10 0.73 0.27 -0.55 8.43 8.78 1hcmB1 GLY 273 HA2 0.02 -0.01 0.06 -0.51 4.01 3.58 1hcmB1 GLY 273 HA3 -0.06 0.18 -0.12 -0.51 4.01 3.50 1hcmB1 GLU 274 H -0.05 -0.10 -0.49 -0.55 8.60 7.41 1hcmB1 GLU 274 HA -0.36 0.27 1.04 -0.75 4.29 4.48 1hcmB1 GLU 274 HB2 -0.06 -0.05 -0.02 -0.04 2.09 1.92 1hcmB1 GLU 274 HB3 -0.07 0.01 -0.01 -0.04 1.99 1.88 1hcmB1 GLU 274 HG2 -0.11 -0.00 0.01 -0.04 2.34 2.20 1hcmB1 GLU 274 HG3 -0.10 0.10 -0.26 -0.04 2.34 2.05 1hcmB1 THR 275 H 0.02 -0.04 0.01 -0.55 8.28 7.72 1hcmB1 THR 275 HA 0.10 0.31 0.86 -0.75 4.39 4.89 1hcmB1 THR 275 HB 0.43 0.07 0.08 -0.04 4.32 4.86 1hcmB1 THR 275 HG23 0.09 0.00 -0.14 -0.04 1.22 1.13 1hcmB1 LEU 276 H 0.05 0.35 0.05 -0.55 8.37 8.28 1hcmB1 LEU 276 HA 0.02 0.07 0.13 -0.75 4.35 3.81 1hcmB1 LEU 276 HB2 0.25 0.24 -0.28 -0.04 1.64 1.81 1hcmB1 LEU 276 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 1hcmB1 LEU 276 HG 0.11 -0.06 -0.42 -0.04 1.64 1.23 1hcmB1 LEU 276 HD13 0.12 -0.01 -0.48 -0.04 0.93 0.51 1hcmB1 LEU 276 HD23 0.23 0.00 -0.25 -0.04 0.89 0.84 1hcmB1 GLU 277 H -0.13 -0.11 -0.29 -0.55 8.60 7.52 1hcmB1 GLU 277 HA -1.76 0.24 0.43 -0.75 4.29 2.45 1hcmB1 GLU 277 HB2 -0.50 0.04 -0.00 -0.04 2.09 1.59 1hcmB1 GLU 277 HB3 -0.23 -0.17 0.07 -0.04 1.99 1.62 1hcmB1 GLU 277 HG2 -0.38 0.07 -0.46 -0.04 2.34 1.53 1hcmB1 GLU 277 HG3 -1.01 0.08 -0.03 -0.04 2.34 1.35 1hcmB1 PRO 278 HA -0.19 0.08 0.45 -0.51 4.44 4.27 1hcmB1 PRO 278 HB2 -0.15 -0.04 -0.05 -0.04 2.28 2.00 1hcmB1 PRO 278 HB3 -0.16 0.08 -0.02 -0.04 2.02 1.88 1hcmB1 PRO 278 HG2 -0.26 -0.02 0.11 -0.04 2.03 1.82 1hcmB1 PRO 278 HG3 -0.21 0.06 -0.03 -0.04 2.03 1.80 1hcmB1 PRO 278 HD2 -1.05 0.04 0.18 -0.04 3.68 2.80 1hcmB1 PRO 278 HD3 -0.86 0.33 0.21 -0.04 3.65 3.28 1hcmB1 LYS 279 H -0.11 0.59 0.43 -0.55 8.42 8.77 1hcmB1 LYS 279 HA -0.09 0.13 0.79 -0.75 4.32 4.40 1hcmB1 LYS 279 HB2 -0.07 0.05 0.05 -0.04 1.87 1.85 1hcmB1 LYS 279 HB3 -0.03 -0.06 -0.03 -0.04 1.79 1.63 1hcmB1 LYS 279 HG2 -0.02 0.10 -0.00 -0.04 1.46 1.49 1hcmB1 LYS 279 HG3 0.14 -0.04 -0.12 -0.04 1.46 1.39 1hcmB1 LYS 279 HD2 -0.08 0.08 -0.33 -0.04 1.69 1.31 1hcmB1 LYS 279 HD3 -0.02 -0.09 -0.09 -0.04 1.68 1.44 1hcmB1 LYS 279 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.97 1hcmB1 LYS 279 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1hcmB1 LYS 280 H -0.09 0.36 0.24 -0.55 8.42 8.38 1hcmB1 LYS 280 HA -0.08 0.15 0.82 -0.75 4.32 4.45 1hcmB1 LYS 280 HB2 -0.08 -0.02 -0.22 -0.04 1.87 1.51 1hcmB1 LYS 280 HB3 -0.07 -0.09 0.05 -0.04 1.79 1.65 1hcmB1 LYS 280 HG2 -0.06 0.02 -0.03 -0.04 1.46 1.35 1hcmB1 LYS 280 HG3 -0.08 0.01 -0.17 -0.04 1.46 1.17 1hcmB1 LYS 280 HD2 -0.07 -0.02 0.18 -0.04 1.69 1.74 1hcmB1 LYS 280 HD3 -0.05 0.04 0.03 -0.04 1.68 1.65 1hcmB1 LYS 280 HE2 -0.07 0.00 0.03 -0.04 2.99 2.91 1hcmB1 LYS 280 HE3 -0.05 -0.04 0.07 -0.04 2.99 2.93 1hcmB1 ILE 281 H -0.10 0.20 0.14 -0.55 8.25 7.93 1hcmB1 ILE 281 HA -0.17 0.29 1.13 -0.75 4.18 4.67 1hcmB1 ILE 281 HB -0.11 -0.08 0.11 -0.04 1.89 1.77 1hcmB1 ILE 281 HG12 -0.08 0.10 -0.17 -0.04 1.49 1.30 1hcmB1 ILE 281 HG13 -0.09 -0.11 -0.25 -0.04 1.21 0.73 1hcmB1 ILE 281 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.64 1hcmB1 ILE 281 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.68 1hcmB1 GLN 282 H -0.53 0.72 0.34 -0.55 8.47 8.46 1hcmB1 GLN 282 HA -0.26 0.14 1.04 -0.75 4.36 4.53 1hcmB1 GLN 282 HB2 -1.68 -0.04 0.05 -0.04 2.15 0.44 1hcmB1 GLN 282 HB3 -0.41 0.11 -0.03 -0.04 2.02 1.65 1hcmB1 GLN 282 HG2 -0.27 -0.06 -0.31 -0.04 2.40 1.72 1hcmB1 GLN 282 HG3 -0.08 -0.02 -0.13 -0.04 2.39 2.12 1hcmB1 GLN 282 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 1hcmB1 GLN 282 HE22 -0.08 0.02 -0.03 -0.04 7.69 7.57 1hcmB1 SER 283 H -0.17 0.11 0.17 -0.55 8.46 8.02 1hcmB1 SER 283 HA -0.17 0.24 0.76 -0.75 4.49 4.57 1hcmB1 SER 283 HB2 -0.11 -0.01 0.12 -0.04 3.95 3.91 1hcmB1 SER 283 HB3 -0.08 -0.01 0.16 -0.04 3.93 3.96 1hcmB1 THR 284 H -0.09 0.57 0.16 -0.55 8.28 8.37 1hcmB1 THR 284 HA -0.01 0.19 0.77 -0.75 4.39 4.58 1hcmB1 THR 284 HB -0.00 -0.09 0.01 -0.04 4.32 4.20 1hcmB1 THR 284 HG23 0.10 -0.01 -0.27 -0.04 1.22 1.00 1hcmB1 ARG 285 H -0.04 -0.02 -0.06 -0.55 8.46 7.79 1hcmB1 ARG 285 HA -0.04 0.11 0.50 -0.75 4.34 4.16 1hcmB1 ARG 285 HB2 0.06 -0.07 0.10 -0.04 1.90 1.95 1hcmB1 ARG 285 HB3 0.24 -0.01 0.01 -0.04 1.80 2.00 1hcmB1 ARG 285 HG2 0.04 0.05 0.10 -0.04 1.67 1.82 1hcmB1 ARG 285 HG3 -0.04 -0.01 0.06 -0.04 1.67 1.63 1hcmB1 ARG 285 HD2 -0.05 -0.04 0.09 -0.04 3.22 3.17 1hcmB1 ARG 285 HD3 0.09 -0.06 0.05 -0.04 3.22 3.26 1hcmB1 GLY 286 H -0.10 0.39 0.30 -0.55 8.43 8.47 1hcmB1 GLY 286 HA2 0.20 0.01 0.24 -0.51 4.01 3.95 1hcmB1 GLY 286 HA3 0.06 0.14 0.42 -0.51 4.01 4.12 1hcmB1 MET 287 H 0.07 0.17 0.06 -0.55 8.47 8.23 1hcmB1 MET 287 HA 0.07 0.21 0.57 -0.75 4.52 4.61 1hcmB1 MET 287 HB2 0.05 0.05 -0.06 -0.04 2.15 2.15 1hcmB1 MET 287 HB3 0.05 -0.02 -0.17 -0.04 2.03 1.85 1hcmB1 MET 287 HG2 0.09 -0.05 -0.03 -0.04 2.63 2.59 1hcmB1 MET 287 HG3 0.05 0.06 -0.11 -0.04 2.56 2.53 1hcmB1 MET 287 HE3 0.06 -0.00 -0.31 -0.04 2.10 1.81 1hcmB1 THR 288 H 0.03 0.35 0.26 -0.55 8.28 8.37 1hcmB1 THR 288 HA 0.03 0.10 0.57 -0.75 4.39 4.34 1hcmB1 THR 288 HB -0.02 -0.04 0.15 -0.04 4.32 4.38 1hcmB1 THR 288 HG23 0.04 0.09 0.06 -0.04 1.22 1.36 1hcmB1 TYR 289 H 0.24 0.55 0.23 -0.55 8.29 8.76 1hcmB1 TYR 289 HA -0.01 0.13 0.39 -0.75 4.56 4.31 1hcmB1 TYR 289 HB2 -0.01 -0.05 0.06 -0.04 3.06 3.01 1hcmB1 TYR 289 HB3 -0.02 0.21 0.10 -0.04 2.98 3.23 1hcmB1 TYR 289 HD2 -0.02 0.05 -0.13 -0.04 7.15 7.01 1hcmB1 TYR 289 HE2 -0.00 -0.08 -0.03 -0.04 6.85 6.70 1hcmB1 ASP 290 H -0.85 -0.01 -0.10 -0.55 8.40 6.89 1hcmB1 ASP 290 HA -0.48 0.25 0.73 -0.75 4.63 4.38 1hcmB1 ASP 290 HB2 -0.34 0.06 -0.03 -0.04 2.71 2.35 1hcmB1 ASP 290 HB3 -1.15 0.05 0.03 -0.04 2.70 1.58 1hcmB1 GLU 291 H -0.19 0.00 -0.01 -0.55 8.60 7.86 1hcmB1 GLU 291 HA -0.08 0.18 0.51 -0.75 4.29 4.15 1hcmB1 GLU 291 HB2 -0.05 -0.07 -0.01 -0.04 2.09 1.91 1hcmB1 GLU 291 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 1hcmB1 GLU 291 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.26 1hcmB1 GLU 291 HG3 -0.08 -0.08 0.02 -0.04 2.34 2.16 1hcmB1 GLN 292 H -0.08 0.05 -0.49 -0.55 8.47 7.40 1hcmB1 GLN 292 HA -0.00 0.21 0.25 -0.75 4.36 4.06 1hcmB1 GLN 292 HB2 -0.02 0.10 -0.16 -0.04 2.15 2.02 1hcmB1 GLN 292 HB3 0.00 -0.09 0.08 -0.04 2.02 1.97 1hcmB1 GLN 292 HG2 -0.01 0.17 -0.07 -0.04 2.40 2.45 1hcmB1 GLN 292 HG3 -0.04 0.11 -0.28 -0.04 2.39 2.15 1hcmB1 GLN 292 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.85 1hcmB1 GLN 292 HE22 -0.01 0.07 -0.04 -0.04 7.69 7.66 1hcmB1 GLU 293 H 0.01 0.02 0.06 -0.55 8.60 8.14 1hcmB1 GLU 293 HA 0.04 0.20 0.78 -0.75 4.29 4.55 1hcmB1 GLU 293 HB2 0.01 -0.07 -0.03 -0.04 2.09 1.96 1hcmB1 GLU 293 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1hcmB1 GLU 293 HG2 -0.00 0.01 -0.47 -0.04 2.34 1.83 1hcmB1 GLU 293 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.19 1hcmB1 TYR 294 H 0.16 0.13 0.09 -0.55 8.29 8.12 1hcmB1 TYR 294 HA 0.03 0.10 0.34 -0.75 4.56 4.28 1hcmB1 TYR 294 HB2 0.01 0.00 0.02 -0.04 3.06 3.05 1hcmB1 TYR 294 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 1hcmB1 TYR 294 HD2 0.01 -0.04 -0.17 -0.04 7.15 6.92 1hcmB1 TYR 294 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.68 1hcmB1 HIS 295 H -0.41 0.68 0.32 -0.55 8.41 8.46 1hcmB1 HIS 295 HA -0.25 0.19 0.88 -0.75 4.63 4.70 1hcmB1 HIS 295 HB2 -0.14 0.03 -0.03 -0.04 3.26 3.08 1hcmB1 HIS 295 HB3 -0.20 -0.00 0.11 -0.04 3.20 3.07 1hcmB1 HIS 295 HD2 -0.09 0.03 -0.05 -0.04 6.97 6.82 1hcmB1 HIS 295 HE1 -0.03 0.14 -0.09 -0.04 7.75 7.72 1hcmB1 PRO 296 HA -0.21 0.10 0.55 -0.51 4.44 4.36 1hcmB1 PRO 296 HB2 0.12 0.06 0.05 -0.04 2.28 2.46 1hcmB1 PRO 296 HB3 0.15 0.01 0.06 -0.04 2.02 2.19 1hcmB1 PRO 296 HG2 -0.06 0.04 0.00 -0.04 2.03 1.98 1hcmB1 PRO 296 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1hcmB1 PRO 296 HD2 -0.59 0.09 0.20 -0.04 3.68 3.33 1hcmB1 PRO 296 HD3 -0.27 0.22 0.05 -0.04 3.65 3.61 1hcmB1 GLU 297 H 0.54 0.03 -0.34 -0.55 8.60 8.29 1hcmB1 GLU 297 HA 0.16 0.25 0.78 -0.75 4.29 4.73 1hcmB1 GLU 297 HB2 0.28 -0.06 0.09 -0.04 2.09 2.37 1hcmB1 GLU 297 HB3 0.31 0.04 0.14 -0.04 1.99 2.44 1hcmB1 GLU 297 HG2 0.67 0.07 -0.07 -0.04 2.34 2.97 1hcmB1 GLU 297 HG3 0.25 -0.11 -0.73 -0.04 2.34 1.71 1hcmB1 PRO 298 HA -0.30 -0.10 0.55 -0.51 4.44 4.07 1hcmB1 PRO 298 HB2 -0.10 0.13 0.01 -0.04 2.28 2.28 1hcmB1 PRO 298 HB3 -0.23 -0.20 -0.01 -0.04 2.02 1.54 1hcmB1 PRO 298 HG2 -0.09 0.31 0.11 -0.04 2.03 2.32 1hcmB1 PRO 298 HG3 -0.18 -0.03 -0.02 -0.04 2.03 1.76 1hcmB1 PRO 298 HD2 -0.05 0.09 -0.14 -0.04 3.68 3.54 1hcmB1 PRO 298 HD3 0.01 0.11 -0.36 -0.04 3.65 3.36 1hcmB1 ARG 299 H -0.14 0.04 0.28 -0.55 8.46 8.08 1hcmB1 ARG 299 HA -0.01 0.26 0.61 -0.75 4.34 4.45 1hcmB1 ARG 299 HB2 -0.26 -0.17 0.13 -0.04 1.90 1.57 1hcmB1 ARG 299 HB3 -0.44 0.10 -0.00 -0.04 1.80 1.41 1hcmB1 ARG 299 HG2 -0.04 0.28 0.14 -0.04 1.67 2.01 1hcmB1 ARG 299 HG3 -0.09 0.06 0.14 -0.04 1.67 1.74 1hcmB1 ARG 299 HD2 -1.20 0.00 0.02 -0.04 3.22 2.00 1hcmB1 ARG 299 HD3 -0.17 0.01 0.02 -0.04 3.22 3.05 1hcmB1 VAL 300 H 0.11 0.55 0.26 -0.55 8.24 8.60 1hcmB1 VAL 300 HA 0.02 0.17 0.86 -0.75 4.13 4.43 1hcmB1 VAL 300 HB 0.09 -0.01 0.13 -0.04 2.12 2.29 1hcmB1 VAL 300 HG13 -0.00 0.04 -0.19 -0.04 0.97 0.78 1hcmB1 VAL 300 HG23 0.08 -0.00 -0.09 -0.04 0.95 0.90 1hcmB1 ALA 301 H 0.03 0.51 0.16 -0.55 8.40 8.56 1hcmB1 ALA 301 HA 0.18 0.11 0.71 -0.75 4.34 4.58 1hcmB1 ALA 301 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 1hcmB1 ALA 302 H -0.05 0.51 0.20 -0.55 8.40 8.51 1hcmB1 ALA 302 HA -0.04 0.06 0.44 -0.75 4.34 4.05 1hcmB1 ALA 302 HB3 0.02 -0.02 0.10 -0.04 1.41 1.48 1hcmB1 ILE 303 H -0.07 0.24 0.13 -0.55 8.25 8.00 1hcmB1 ILE 303 HA -0.16 0.33 0.97 -0.75 4.18 4.57 1hcmB1 ILE 303 HB -0.17 -0.05 -0.10 -0.04 1.89 1.53 1hcmB1 ILE 303 HG12 -0.18 -0.01 -0.15 -0.04 1.49 1.11 1hcmB1 ILE 303 HG13 -0.11 0.09 -0.47 -0.04 1.21 0.68 1hcmB1 ILE 303 HG23 -0.28 -0.01 -0.30 -0.04 0.93 0.30 1hcmB1 ILE 303 HD13 -0.21 -0.02 -0.34 -0.04 0.88 0.28 1hcmB1 LEU 304 H -0.23 0.50 0.22 -0.55 8.37 8.32 1hcmB1 LEU 304 HA -0.05 0.25 0.89 -0.75 4.35 4.68 1hcmB1 LEU 304 HB2 -0.27 -0.05 -0.06 -0.04 1.64 1.22 1hcmB1 LEU 304 HB3 -0.02 0.00 0.16 -0.04 1.64 1.75 1hcmB1 LEU 304 HG -0.24 -0.04 -0.21 -0.04 1.64 1.10 1hcmB1 LEU 304 HD13 0.25 0.04 -0.08 -0.04 0.93 1.10 1hcmB1 LEU 304 HD23 0.06 0.00 -0.33 -0.04 0.89 0.58 1hcmB1 ALA 305 H -0.02 0.27 0.17 -0.55 8.40 8.27 1hcmB1 ALA 305 HA 0.03 0.12 1.11 -0.75 4.34 4.84 1hcmB1 ALA 305 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1hcmB1 SER 306 H -0.15 0.48 0.21 -0.55 8.46 8.46 1hcmB1 SER 306 HA -0.02 0.04 0.46 -0.75 4.49 4.22 1hcmB1 SER 306 HB2 -0.14 -0.00 0.00 -0.04 3.95 3.77 1hcmB1 SER 306 HB3 -0.18 0.18 0.23 -0.04 3.93 4.11 1hcmB1 HIS 307 H 0.23 0.17 0.25 -0.55 8.41 8.51 1hcmB1 HIS 307 HA 0.01 0.24 0.77 -0.75 4.63 4.89 1hcmB1 HIS 307 HB2 0.18 0.12 0.15 -0.04 3.26 3.68 1hcmB1 HIS 307 HB3 0.06 -0.02 0.17 -0.04 3.20 3.36 1hcmB1 HIS 307 HD2 -0.13 -0.02 0.05 -0.04 6.97 6.82 1hcmB1 HIS 307 HE1 -0.05 0.04 0.00 -0.04 7.75 7.70 1hcmB1 TYR 308 H 0.21 -0.08 0.08 -0.55 8.29 7.95 1hcmB1 TYR 308 HA 0.01 0.24 0.92 -0.75 4.56 4.97 1hcmB1 TYR 308 HB2 -0.06 -0.08 -0.01 -0.04 3.06 2.87 1hcmB1 TYR 308 HB3 -0.05 0.05 -0.06 -0.04 2.98 2.87 1hcmB1 TYR 308 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 1hcmB1 TYR 308 HE2 0.00 0.09 -0.13 -0.04 6.85 6.77 1hcmB1 ARG 309 H -0.02 0.07 -0.02 -0.55 8.46 7.94 1hcmB1 ARG 309 HA -0.08 0.22 0.57 -0.75 4.34 4.30 1hcmB1 ARG 309 HB2 -0.14 -0.08 -0.10 -0.04 1.90 1.54 1hcmB1 ARG 309 HB3 -0.16 0.03 -0.00 -0.04 1.80 1.62 1hcmB1 ARG 309 HG2 -0.02 0.17 -0.10 -0.04 1.67 1.69 1hcmB1 ARG 309 HG3 -0.00 -0.10 -0.37 -0.04 1.67 1.16 1hcmB1 ARG 309 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 1hcmB1 ARG 309 HD3 -0.03 0.17 0.02 -0.04 3.22 3.34 1hcmB1 PRO 310 HA -0.58 0.10 0.52 -0.51 4.44 3.97 1hcmB1 PRO 310 HB2 -1.49 -0.07 0.16 -0.04 2.28 0.84 1hcmB1 PRO 310 HB3 -1.02 0.08 0.04 -0.04 2.02 1.08 1hcmB1 PRO 310 HG2 -0.48 -0.04 0.08 -0.04 2.03 1.54 1hcmB1 PRO 310 HG3 -0.20 0.10 0.04 -0.04 2.03 1.92 1hcmB1 PRO 310 HD2 -0.24 0.12 0.09 -0.04 3.68 3.60 1hcmB1 PRO 310 HD3 -0.13 0.20 0.10 -0.04 3.65 3.78 1hcmB1 GLU 311 H -0.49 0.57 0.10 -0.55 8.60 8.23 1hcmB1 GLU 311 HA -0.81 0.31 0.95 -0.75 4.29 3.99 1hcmB1 GLU 311 HB2 -0.27 -0.05 -0.21 -0.04 2.09 1.52 1hcmB1 GLU 311 HB3 -0.27 -0.01 -0.21 -0.04 1.99 1.46 1hcmB1 GLU 311 HG2 -0.36 0.02 -0.49 -0.04 2.34 1.47 1hcmB1 GLU 311 HG3 -0.36 -0.15 -0.69 -0.04 2.34 1.09 1hcmB1 PHE 312 H -0.18 0.42 0.27 -0.55 8.34 8.30 1hcmB1 PHE 312 HA -0.13 0.18 0.90 -0.75 4.62 4.81 1hcmB1 PHE 312 HB2 -0.18 -0.02 0.04 -0.04 3.15 2.95 1hcmB1 PHE 312 HB3 -0.21 0.07 -0.10 -0.04 3.06 2.78 1hcmB1 PHE 312 HD2 -0.07 0.09 -0.12 -0.04 7.28 7.14 1hcmB1 PHE 312 HE2 -0.15 0.03 -0.53 -0.04 7.38 6.69 1hcmB1 PHE 312 HZ -0.20 -0.04 -0.46 -0.04 7.32 6.58 1hcmB1 ILE 313 H -0.07 0.80 0.16 -0.55 8.25 8.59 1hcmB1 ILE 313 HA -0.22 0.31 0.85 -0.75 4.18 4.37 1hcmB1 ILE 313 HB -0.51 -0.14 0.01 -0.04 1.89 1.21 1hcmB1 ILE 313 HG12 -0.23 0.05 -0.29 -0.04 1.49 0.98 1hcmB1 ILE 313 HG13 -0.19 -0.07 -0.43 -0.04 1.21 0.48 1hcmB1 ILE 313 HG23 -0.73 0.00 -0.25 -0.04 0.93 -0.09 1hcmB1 ILE 313 HD13 -0.25 -0.02 -0.34 -0.04 0.88 0.23 1hcmB1 VAL 314 H -0.20 0.73 0.19 -0.55 8.24 8.41 1hcmB1 VAL 314 HA -0.19 0.23 0.94 -0.75 4.13 4.35 1hcmB1 VAL 314 HB -0.27 -0.06 0.02 -0.04 2.12 1.78 1hcmB1 VAL 314 HG13 -0.20 0.02 -0.35 -0.04 0.97 0.40 1hcmB1 VAL 314 HG23 -0.54 0.00 -0.28 -0.04 0.95 0.09 1hcmB1 ASN 315 H -0.07 0.65 0.14 -0.55 8.53 8.70 1hcmB1 ASN 315 HA -0.00 0.09 0.63 -0.75 4.76 4.72 1hcmB1 ASN 315 HB2 0.02 0.24 0.10 -0.04 2.88 3.19 1hcmB1 ASN 315 HB3 0.03 -0.05 -0.17 -0.04 2.79 2.55 1hcmB1 ASN 315 HD21 0.16 -0.06 -0.33 -0.04 7.03 6.76 1hcmB1 ASN 315 HD22 0.08 0.28 -0.22 -0.04 7.74 7.85 1hcmB1 VAL 316 H -0.03 0.61 0.22 -0.55 8.24 8.50 1hcmB1 VAL 316 HA -0.03 0.30 0.87 -0.75 4.13 4.52 1hcmB1 VAL 316 HB -0.04 -0.13 0.18 -0.04 2.12 2.09 1hcmB1 VAL 316 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.69 1hcmB1 VAL 316 HG23 -0.01 0.05 -0.23 -0.04 0.95 0.72 1hcmB1 LYS 317 H -0.05 0.68 0.17 -0.55 8.42 8.68 1hcmB1 LYS 317 HA -0.04 -0.02 0.50 -0.75 4.32 4.00 1hcmB1 LYS 317 HB2 -0.01 0.16 0.09 -0.04 1.87 2.08 1hcmB1 LYS 317 HB3 -0.11 -0.07 0.21 -0.04 1.79 1.78 1hcmB1 LYS 317 HG2 -0.15 -0.09 -0.19 -0.04 1.46 0.99 1hcmB1 LYS 317 HG3 0.04 0.03 -0.07 -0.04 1.46 1.41 1hcmB1 LYS 317 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.53 1hcmB1 LYS 317 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.64 1hcmB1 LYS 317 HE2 0.07 0.04 -0.03 -0.04 2.99 3.03 1hcmB1 LYS 317 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 1hcmB1 GLU 318 H -0.23 0.16 0.11 -0.55 8.60 8.10 1hcmB1 GLU 318 HA -0.36 0.07 0.52 -0.75 4.29 3.77 1hcmB1 GLU 318 HB2 -0.68 -0.01 0.06 -0.04 2.09 1.42 1hcmB1 GLU 318 HB3 -0.67 0.04 0.02 -0.04 1.99 1.34 1hcmB1 GLU 318 HG2 -0.14 0.08 0.04 -0.04 2.34 2.27 1hcmB1 GLU 318 HG3 -0.25 0.00 0.05 -0.04 2.34 2.10 1hcmB1 THR 319 H -0.18 0.14 -0.27 -0.55 8.28 7.42 1hcmB1 THR 319 HA -0.06 0.12 0.76 -0.75 4.39 4.45 1hcmB1 THR 319 HB -0.01 0.18 -0.07 -0.04 4.32 4.38 1hcmB1 THR 319 HG23 -0.11 -0.02 -0.29 -0.04 1.22 0.76 1hcmB1 GLY 320 H -0.08 0.25 -0.31 -0.55 8.43 7.74 1hcmB1 GLY 320 HA2 -0.08 0.18 0.20 -0.51 4.01 3.80 1hcmB1 GLY 320 HA3 -0.03 -0.11 0.03 -0.51 4.01 3.39 1hcmB1 LYS 321 H -0.05 0.29 -0.00 -0.55 8.42 8.11 1hcmB1 LYS 321 HA -0.06 0.33 1.01 -0.75 4.32 4.84 1hcmB1 LYS 321 HB2 -0.02 -0.06 -0.08 -0.04 1.87 1.67 1hcmB1 LYS 321 HB3 -0.02 0.03 -0.19 -0.04 1.79 1.58 1hcmB1 LYS 321 HG2 0.01 -0.08 -0.47 -0.04 1.46 0.87 1hcmB1 LYS 321 HG3 0.01 0.03 -0.20 -0.04 1.46 1.25 1hcmB1 LYS 321 HD2 0.02 -0.01 -0.30 -0.04 1.69 1.35 1hcmB1 LYS 321 HD3 0.04 0.02 -0.25 -0.04 1.68 1.45 1hcmB1 LYS 321 HE2 0.10 -0.04 -0.15 -0.04 2.99 2.86 1hcmB1 LYS 321 HE3 0.09 0.06 -0.20 -0.04 2.99 2.90 1hcmB1 ILE 322 H -0.05 0.67 0.21 -0.55 8.25 8.52 1hcmB1 ILE 322 HA -0.03 0.23 0.90 -0.75 4.18 4.53 1hcmB1 ILE 322 HB -0.03 -0.03 -0.01 -0.04 1.89 1.78 1hcmB1 ILE 322 HG12 0.08 0.01 -0.22 -0.04 1.49 1.32 1hcmB1 ILE 322 HG13 -0.03 -0.05 -0.35 -0.04 1.21 0.74 1hcmB1 ILE 322 HG23 0.00 -0.01 -0.33 -0.04 0.93 0.55 1hcmB1 ILE 322 HD13 0.04 -0.01 -0.25 -0.04 0.88 0.62 1hcmB1 LEU 323 H -0.09 0.78 0.25 -0.55 8.37 8.76 1hcmB1 LEU 323 HA -0.06 0.37 1.17 -0.75 4.35 5.07 1hcmB1 LEU 323 HB2 -0.14 -0.08 -0.02 -0.04 1.64 1.35 1hcmB1 LEU 323 HB3 -0.05 0.01 -0.11 -0.04 1.64 1.45 1hcmB1 LEU 323 HG -0.04 0.07 -0.21 -0.04 1.64 1.42 1hcmB1 LEU 323 HD13 0.08 0.00 -0.18 -0.04 0.93 0.80 1hcmB1 LEU 323 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.58 1hcmB1 LEU 324 H -0.08 0.56 0.27 -0.55 8.37 8.57 1hcmB1 LEU 324 HA -0.14 0.33 0.93 -0.75 4.35 4.71 1hcmB1 LEU 324 HB2 -0.10 -0.04 0.18 -0.04 1.64 1.64 1hcmB1 LEU 324 HB3 -0.14 -0.00 -0.03 -0.04 1.64 1.43 1hcmB1 LEU 324 HG -0.10 0.00 -0.27 -0.04 1.64 1.23 1hcmB1 LEU 324 HD13 -0.09 0.02 -0.12 -0.04 0.93 0.70 1hcmB1 LEU 324 HD23 -0.15 0.01 -0.17 -0.04 0.89 0.54 1hcmB1 VAL 325 H -0.13 0.52 0.18 -0.55 8.24 8.26 1hcmB1 VAL 325 HA -0.09 0.24 1.00 -0.75 4.13 4.53 1hcmB1 VAL 325 HB -0.03 -0.10 0.08 -0.04 2.12 2.03 1hcmB1 VAL 325 HG13 0.05 0.02 -0.25 -0.04 0.97 0.74 1hcmB1 VAL 325 HG23 -0.15 0.02 -0.25 -0.04 0.95 0.52 1hcmB1 ASP 326 H -0.15 0.65 0.24 -0.55 8.40 8.60 1hcmB1 ASP 326 HA -0.49 0.17 0.58 -0.75 4.63 4.12 1hcmB1 ASP 326 HB2 -0.20 0.03 0.04 -0.04 2.71 2.54 1hcmB1 ASP 326 HB3 -0.17 -0.00 0.27 -0.04 2.70 2.77 1hcmB1 TYR 327 H -1.10 0.54 0.30 -0.55 8.29 7.48 1hcmB1 TYR 327 HA -0.28 0.20 0.65 -0.75 4.56 4.37 1hcmB1 TYR 327 HB2 -0.61 -0.03 0.08 -0.04 3.06 2.47 1hcmB1 TYR 327 HB3 -0.38 0.01 -0.09 -0.04 2.98 2.49 1hcmB1 TYR 327 HD2 -1.02 0.01 -0.25 -0.04 7.15 5.85 1hcmB1 TYR 327 HE2 -1.46 0.02 -0.19 -0.04 6.85 5.17 1hcmB1 THR 328 H -0.35 0.12 -0.28 -0.55 8.28 7.22 1hcmB1 THR 328 HA -0.23 0.12 0.49 -0.75 4.39 4.02 1hcmB1 THR 328 HB 0.12 0.01 0.08 -0.04 4.32 4.49 1hcmB1 THR 328 HG23 -0.46 0.01 0.03 -0.04 1.22 0.75 1hcmB1 ASP 329 H -0.08 0.22 -0.31 -0.55 8.40 7.68 1hcmB1 ASP 329 HA 0.05 0.10 0.64 -0.75 4.63 4.66 1hcmB1 ASP 329 HB2 0.02 0.08 -0.18 -0.04 2.71 2.59 1hcmB1 ASP 329 HB3 -0.02 0.13 0.07 -0.04 2.70 2.84 1hcmB1 LEU 330 H 0.02 0.19 -0.02 -0.55 8.37 8.02 1hcmB1 LEU 330 HA -0.05 0.20 0.53 -0.75 4.35 4.28 1hcmB1 LEU 330 HB2 -0.02 0.00 -0.01 -0.04 1.64 1.57 1hcmB1 LEU 330 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.58 1hcmB1 LEU 330 HG -0.08 0.02 -0.16 -0.04 1.64 1.38 1hcmB1 LEU 330 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.57 1hcmB1 LEU 330 HD23 -0.16 0.02 -0.13 -0.04 0.89 0.57 1hcmB1 ASP 331 H -0.00 0.01 -0.16 -0.55 8.40 7.70 1hcmB1 ASP 331 HA -0.02 0.18 0.63 -0.75 4.63 4.67 1hcmB1 ASP 331 HB2 0.00 -0.03 0.02 -0.04 2.71 2.65 1hcmB1 ASP 331 HB3 -0.01 0.03 0.01 -0.04 2.70 2.70 1hcmB1 ASN 332 H -0.01 0.01 -0.34 -0.55 8.53 7.65 1hcmB1 ASN 332 HA -0.02 0.18 0.70 -0.75 4.76 4.87 1hcmB1 ASN 332 HB2 -0.01 -0.02 0.14 -0.04 2.88 2.95 1hcmB1 ASN 332 HB3 -0.01 0.04 0.07 -0.04 2.79 2.84 1hcmB1 ASN 332 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1hcmB1 ASN 332 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.65 1hcmB1 LEU 333 H -0.03 0.22 -0.35 -0.55 8.37 7.67 1hcmB1 LEU 333 HA -0.05 0.20 0.63 -0.75 4.35 4.39 1hcmB1 LEU 333 HB2 -0.04 0.09 -0.04 -0.04 1.64 1.62 1hcmB1 LEU 333 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 1hcmB1 LEU 333 HG -0.03 0.03 -0.44 -0.04 1.64 1.17 1hcmB1 LEU 333 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 1hcmB1 LEU 333 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 1hcmB1 LYS 334 H -0.07 0.20 0.29 -0.55 8.42 8.28 1hcmB1 LYS 334 HA -0.04 0.13 0.74 -0.75 4.32 4.39 1hcmB1 LYS 334 HB2 -0.09 -0.08 0.18 -0.04 1.87 1.84 1hcmB1 LYS 334 HB3 -0.07 0.03 0.02 -0.04 1.79 1.73 1hcmB1 LYS 334 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.37 1hcmB1 LYS 334 HG3 -0.05 0.13 0.01 -0.04 1.46 1.50 1hcmB1 LYS 334 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 1hcmB1 LYS 334 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.54 1hcmB1 LYS 334 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1hcmB1 LYS 334 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 1hcmB1 THR 335 H -0.04 0.30 0.26 -0.55 8.28 8.25 1hcmB1 THR 335 HA -0.07 0.29 0.91 -0.75 4.39 4.76 1hcmB1 THR 335 HB -0.02 -0.02 -0.04 -0.04 4.32 4.20 1hcmB1 THR 335 HG23 0.00 0.00 -0.31 -0.04 1.22 0.88 1hcmB1 THR 336 H -0.06 0.46 0.26 -0.55 8.28 8.38 1hcmB1 THR 336 HA -0.04 0.16 0.87 -0.75 4.39 4.63 1hcmB1 THR 336 HB -0.07 -0.10 0.17 -0.04 4.32 4.28 1hcmB1 THR 336 HG23 -0.04 0.06 -0.03 -0.04 1.22 1.16 1hcmB1 GLU 337 H -0.02 0.22 0.03 -0.55 8.60 8.28 1hcmB1 GLU 337 HA -0.03 0.14 0.74 -0.75 4.29 4.39 1hcmB1 GLU 337 HB2 -0.01 -0.01 -0.05 -0.04 2.09 1.99 1hcmB1 GLU 337 HB3 -0.01 -0.00 0.15 -0.04 1.99 2.09 1hcmB1 GLU 337 HG2 0.00 0.01 -0.22 -0.04 2.34 2.09 1hcmB1 GLU 337 HG3 -0.00 0.01 -0.12 -0.04 2.34 2.18 1hcmB1 ILE 338 H -0.04 0.74 0.17 -0.55 8.25 8.57 1hcmB1 ILE 338 HA -0.03 0.12 0.82 -0.75 4.18 4.34 1hcmB1 ILE 338 HB -0.05 0.02 0.07 -0.04 1.89 1.89 1hcmB1 ILE 338 HG12 -0.05 0.05 -0.10 -0.04 1.49 1.35 1hcmB1 ILE 338 HG13 -0.05 -0.00 -0.27 -0.04 1.21 0.85 1hcmB1 ILE 338 HG23 -0.07 -0.02 -0.25 -0.04 0.93 0.55 1hcmB1 ILE 338 HD13 -0.06 -0.02 -0.38 -0.04 0.88 0.38 1hcmB1 SER 339 H -0.02 0.16 0.18 -0.55 8.46 8.24 1hcmB1 SER 339 HA -0.04 0.11 0.62 -0.75 4.49 4.42 1hcmB1 SER 339 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1hcmB1 SER 339 HB3 0.16 0.04 0.02 -0.04 3.93 4.11 1hcmB1 ALA 340 H -0.40 0.62 0.24 -0.55 8.40 8.31 1hcmB1 ALA 340 HA -0.25 0.17 0.90 -0.75 4.34 4.41 1hcmB1 ALA 340 HB3 -0.18 -0.01 -0.10 -0.04 1.41 1.08 1hcmB1 GLU 341 H -0.29 0.26 0.10 -0.55 8.60 8.12 1hcmB1 GLU 341 HA -0.38 0.08 0.63 -0.75 4.29 3.86 1hcmB1 GLU 341 HB2 -0.10 0.11 -0.18 -0.04 2.09 1.88 1hcmB1 GLU 341 HB3 -0.08 -0.07 -0.09 -0.04 1.99 1.70 1hcmB1 GLU 341 HG2 0.03 -0.03 -0.08 -0.04 2.34 2.22 1hcmB1 GLU 341 HG3 0.09 0.25 -0.16 -0.04 2.34 2.47 1hcmB1 ARG 342 H 0.22 0.12 0.11 -0.55 8.46 8.36 1hcmB1 ARG 342 HA -0.04 0.08 0.53 -0.75 4.34 4.16 1hcmB1 ARG 342 HB2 0.14 -0.02 0.09 -0.04 1.90 2.08 1hcmB1 ARG 342 HB3 -0.39 0.04 0.06 -0.04 1.80 1.47 1hcmB1 ARG 342 HG2 0.02 0.02 -0.28 -0.04 1.67 1.38 1hcmB1 ARG 342 HG3 0.32 -0.10 -0.04 -0.04 1.67 1.81 1hcmB1 ARG 342 HD2 -0.14 0.07 0.09 -0.04 3.22 3.20 1hcmB1 ARG 342 HD3 -0.00 -0.04 0.08 -0.04 3.22 3.21 1hcmB1 PHE 343 H -0.22 0.59 0.30 -0.55 8.34 8.46 1hcmB1 PHE 343 HA 0.02 0.04 0.29 -0.75 4.62 4.21 1hcmB1 PHE 343 HB2 0.02 0.31 0.20 -0.04 3.15 3.64 1hcmB1 PHE 343 HB3 0.02 -0.23 0.19 -0.04 3.06 3.00 1hcmB1 PHE 343 HD2 0.02 0.07 -0.18 -0.04 7.28 7.15 1hcmB1 PHE 343 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 1hcmB1 PHE 343 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 1hcmB1 LEU 344 H 0.02 0.15 0.04 -0.55 8.37 8.04 1hcmB1 LEU 344 HA 0.06 0.12 0.31 -0.75 4.35 4.09 1hcmB1 LEU 344 HB2 0.02 -0.09 -0.15 -0.04 1.64 1.38 1hcmB1 LEU 344 HB3 0.04 0.02 -0.16 -0.04 1.64 1.49 1hcmB1 LEU 344 HG -0.03 0.19 0.04 -0.04 1.64 1.80 1hcmB1 LEU 344 HD13 -0.03 -0.00 -0.29 -0.04 0.93 0.57 1hcmB1 LEU 344 HD23 -0.05 -0.04 -0.20 -0.04 0.89 0.56 1hcmB1 HIS 345 H 0.12 0.46 0.23 -0.55 8.41 8.67 1hcmB1 HIS 345 HA 0.08 0.13 0.97 -0.75 4.63 5.06 1hcmB1 HIS 345 HB2 0.10 0.07 0.00 -0.04 3.26 3.39 1hcmB1 HIS 345 HB3 0.05 -0.10 0.33 -0.04 3.20 3.44 1hcmB1 HIS 345 HD2 0.03 -0.05 0.08 -0.04 6.97 6.99 1hcmB1 HIS 345 HE1 0.23 0.03 -0.02 -0.04 7.75 7.95 1hcmB1 ASP 346 H 0.15 0.15 0.30 -0.55 8.40 8.46 1hcmB1 ASP 346 HA -0.02 0.16 0.93 -0.75 4.63 4.94 1hcmB1 ASP 346 HB2 -0.00 0.15 0.24 -0.04 2.71 3.05 1hcmB1 ASP 346 HB3 -0.08 0.02 0.10 -0.04 2.70 2.70 1hcmB1 GLY 347 H 0.09 0.33 0.27 -0.55 8.43 8.57 1hcmB1 GLY 347 HA2 0.09 0.02 0.48 -0.51 4.01 4.10 1hcmB1 GLY 347 HA3 -0.17 -0.01 0.55 -0.51 4.01 3.87 1hcmB1 GLY 348 H -0.15 0.69 0.38 -0.55 8.43 8.80 1hcmB1 GLY 348 HA2 0.31 0.05 0.76 -0.51 4.01 4.61 1hcmB1 GLY 348 HA3 0.39 0.43 0.50 -0.51 4.01 4.82 1hcmB1 LEU 349 H 0.52 0.18 0.24 -0.55 8.37 8.76 1hcmB1 LEU 349 HA 0.17 0.22 0.89 -0.75 4.35 4.89 1hcmB1 LEU 349 HB2 0.12 0.10 0.17 -0.04 1.64 1.98 1hcmB1 LEU 349 HB3 0.15 -0.12 0.06 -0.04 1.64 1.69 1hcmB1 LEU 349 HG 0.21 -0.06 0.02 -0.04 1.64 1.77 1hcmB1 LEU 349 HD13 0.05 0.07 0.05 -0.04 0.93 1.06 1hcmB1 LEU 349 HD23 0.15 -0.03 -0.28 -0.04 0.89 0.69 1hcmB1 ASP 350 H 0.16 0.32 0.29 -0.55 8.40 8.62 1hcmB1 ASP 350 HA 0.26 0.16 0.47 -0.75 4.63 4.77 1hcmB1 ASP 350 HB2 0.20 0.00 0.16 -0.04 2.71 3.04 1hcmB1 ASP 350 HB3 0.23 0.11 0.14 -0.04 2.70 3.14 1hcmB1 GLY 351 H 0.14 0.15 0.14 -0.55 8.43 8.32 1hcmB1 GLY 351 HA2 -0.02 0.13 0.38 -0.51 4.01 3.99 1hcmB1 GLY 351 HA3 0.02 0.03 0.32 -0.51 4.01 3.88 1hcmB1 SER 352 H 0.09 -0.01 -0.23 -0.55 8.46 7.77 1hcmB1 SER 352 HA -0.04 0.23 0.68 -0.75 4.49 4.61 1hcmB1 SER 352 HB2 0.10 0.07 0.12 -0.04 3.95 4.20 1hcmB1 SER 352 HB3 0.09 0.01 0.08 -0.04 3.93 4.06 1hcmB1 HIS 353 H 0.14 0.49 -0.38 -0.55 8.41 8.13 1hcmB1 HIS 353 HA 0.01 0.10 0.28 -0.75 4.63 4.26 1hcmB1 HIS 353 HB2 -0.04 0.20 -0.08 -0.04 3.26 3.31 1hcmB1 HIS 353 HB3 -0.13 -0.11 0.24 -0.04 3.20 3.16 1hcmB1 HIS 353 HD2 -0.16 0.13 0.02 -0.04 6.97 6.93 1hcmB1 HIS 353 HE1 -0.26 0.31 0.12 -0.04 7.75 7.87 1hcmB1 ARG 354 H 0.06 -0.06 -0.26 -0.55 8.46 7.65 1hcmB1 ARG 354 HA -0.43 0.20 0.90 -0.75 4.34 4.26 1hcmB1 ARG 354 HB2 -1.05 0.13 -0.04 -0.04 1.90 0.91 1hcmB1 ARG 354 HB3 -0.35 -0.02 -0.01 -0.04 1.80 1.38 1hcmB1 ARG 354 HG2 -1.69 0.00 -0.29 -0.04 1.67 -0.35 1hcmB1 ARG 354 HG3 -1.00 -0.18 0.08 -0.04 1.67 0.53 1hcmB1 ARG 354 HD2 -0.61 0.08 -0.01 -0.04 3.22 2.64 1hcmB1 ARG 354 HD3 -0.35 0.04 -0.03 -0.04 3.22 2.83 1hcmB1 TYR 355 H 0.11 -0.02 0.11 -0.55 8.29 7.94 1hcmB1 TYR 355 HA -0.09 0.28 1.19 -0.75 4.56 5.18 1hcmB1 TYR 355 HB2 0.17 -0.08 0.09 -0.04 3.06 3.20 1hcmB1 TYR 355 HB3 -0.29 0.12 -0.07 -0.04 2.98 2.71 1hcmB1 TYR 355 HD2 -0.00 0.02 -0.09 -0.04 7.15 7.04 1hcmB1 TYR 355 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 1hcmB1 PHE 356 H 0.07 0.58 0.27 -0.55 8.34 8.70 1hcmB1 PHE 356 HA -0.09 0.20 0.68 -0.75 4.62 4.65 1hcmB1 PHE 356 HB2 -0.08 -0.02 -0.12 -0.04 3.15 2.89 1hcmB1 PHE 356 HB3 -0.13 -0.07 0.06 -0.04 3.06 2.88 1hcmB1 PHE 356 HD2 -0.08 -0.01 -0.28 -0.04 7.28 6.86 1hcmB1 PHE 356 HE2 -0.06 0.02 -0.37 -0.04 7.38 6.92 1hcmB1 PHE 356 HZ -0.06 0.02 -0.34 -0.04 7.32 6.90 1hcmB1 ILE 357 H -0.47 0.83 0.29 -0.55 8.25 8.34 1hcmB1 ILE 357 HA -0.65 0.28 0.92 -0.75 4.18 3.97 1hcmB1 ILE 357 HB -1.49 0.06 0.12 -0.04 1.89 0.53 1hcmB1 ILE 357 HG12 -0.43 0.02 -0.17 -0.04 1.49 0.86 1hcmB1 ILE 357 HG13 -0.36 -0.07 -0.40 -0.04 1.21 0.34 1hcmB1 ILE 357 HG23 -1.09 -0.01 -0.19 -0.04 0.93 -0.40 1hcmB1 ILE 357 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.49 1hcmB1 THR 358 H -0.59 0.67 0.28 -0.55 8.28 8.09 1hcmB1 THR 358 HA -0.36 0.18 1.08 -0.75 4.39 4.53 1hcmB1 THR 358 HB -1.17 -0.04 -0.32 -0.04 4.32 2.75 1hcmB1 THR 358 HG23 -0.34 0.01 -0.18 -0.04 1.22 0.66 1hcmB1 ALA 359 H -0.04 0.67 0.33 -0.55 8.40 8.81 1hcmB1 ALA 359 HA -0.02 0.24 0.82 -0.75 4.34 4.64 1hcmB1 ALA 359 HB3 0.06 -0.02 0.05 -0.04 1.41 1.45 1hcmB1 ALA 360 H 0.00 0.68 0.10 -0.55 8.40 8.64 1hcmB1 ALA 360 HA 0.10 0.16 0.20 -0.75 4.34 4.04 1hcmB1 ALA 360 HB3 0.05 0.05 -0.05 -0.04 1.41 1.42 1hcmB1 ASN 361 H 0.10 0.42 -0.16 -0.55 8.53 8.34 1hcmB1 ASN 361 HA 0.02 0.02 0.47 -0.75 4.76 4.52 1hcmB1 ASN 361 HB2 0.01 -0.02 0.01 -0.04 2.88 2.84 1hcmB1 ASN 361 HB3 0.06 0.11 0.12 -0.04 2.79 3.03 1hcmB1 ASN 361 HD21 -0.19 0.01 0.02 -0.04 7.03 6.83 1hcmB1 ASN 361 HD22 -0.10 0.02 0.06 -0.04 7.74 7.67 1hcmB1 ALA 362 H -0.13 0.20 -0.03 -0.55 8.40 7.89 1hcmB1 ALA 362 HA -0.23 0.08 0.44 -0.75 4.34 3.87 1hcmB1 ALA 362 HB3 -1.17 0.02 0.06 -0.04 1.41 0.27 1hcmB1 ARG 363 H -0.07 0.24 -0.55 -0.55 8.46 7.54 1hcmB1 ARG 363 HA -0.06 0.22 0.91 -0.75 4.34 4.66 1hcmB1 ARG 363 HB2 0.07 0.06 0.02 -0.04 1.90 2.02 1hcmB1 ARG 363 HB3 0.04 -0.02 0.11 -0.04 1.80 1.90 1hcmB1 ARG 363 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 1hcmB1 ARG 363 HG3 -0.03 -0.09 -0.32 -0.04 1.67 1.19 1hcmB1 ARG 363 HD2 0.26 0.05 -0.03 -0.04 3.22 3.45 1hcmB1 ARG 363 HD3 0.14 0.00 -0.01 -0.04 3.22 3.31 1hcmB1 ASN 364 H -0.01 0.41 -0.09 -0.55 8.53 8.29 1hcmB1 ASN 364 HA 0.05 -0.01 0.35 -0.75 4.76 4.39 1hcmB1 ASN 364 HB2 0.02 0.13 0.05 -0.04 2.88 3.04 1hcmB1 ASN 364 HB3 0.05 -0.06 0.23 -0.04 2.79 2.98 1hcmB1 ASN 364 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1hcmB1 ASN 364 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.60 1hcmB1 LYS 365 H 0.03 0.32 -0.18 -0.55 8.42 8.03 1hcmB1 LYS 365 HA 0.03 0.28 1.11 -0.75 4.32 4.99 1hcmB1 LYS 365 HB2 0.01 -0.08 -0.13 -0.04 1.87 1.63 1hcmB1 LYS 365 HB3 -0.01 0.01 -0.16 -0.04 1.79 1.59 1hcmB1 LYS 365 HG2 0.02 0.03 -0.38 -0.04 1.46 1.09 1hcmB1 LYS 365 HG3 0.02 0.17 -0.31 -0.04 1.46 1.31 1hcmB1 LYS 365 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.51 1hcmB1 LYS 365 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.42 1hcmB1 LYS 365 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1hcmB1 LYS 365 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1hcmB1 LEU 366 H -0.00 0.74 0.31 -0.55 8.37 8.86 1hcmB1 LEU 366 HA -0.06 0.20 0.86 -0.75 4.35 4.60 1hcmB1 LEU 366 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 1hcmB1 LEU 366 HB3 -0.12 0.01 -0.11 -0.04 1.64 1.38 1hcmB1 LEU 366 HG 0.10 -0.02 -0.24 -0.04 1.64 1.43 1hcmB1 LEU 366 HD13 0.26 -0.00 -0.22 -0.04 0.93 0.92 1hcmB1 LEU 366 HD23 0.15 0.01 -0.26 -0.04 0.89 0.75 1hcmB1 VAL 367 H -0.20 0.80 0.32 -0.55 8.24 8.61 1hcmB1 VAL 367 HA -0.17 0.28 1.02 -0.75 4.13 4.50 1hcmB1 VAL 367 HB -0.19 -0.01 0.04 -0.04 2.12 1.91 1hcmB1 VAL 367 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.57 1hcmB1 VAL 367 HG23 -0.11 -0.01 -0.19 -0.04 0.95 0.59 1hcmB1 VAL 368 H -0.28 0.65 0.34 -0.55 8.24 8.40 1hcmB1 VAL 368 HA -0.44 0.43 1.18 -0.75 4.13 4.55 1hcmB1 VAL 368 HB -0.76 -0.08 0.10 -0.04 2.12 1.33 1hcmB1 VAL 368 HG13 -1.52 -0.01 -0.21 -0.04 0.97 -0.81 1hcmB1 VAL 368 HG23 -0.41 0.02 -0.28 -0.04 0.95 0.23 1hcmB1 ILE 369 H -0.21 0.67 0.30 -0.55 8.25 8.46 1hcmB1 ILE 369 HA -0.13 0.21 0.95 -0.75 4.18 4.45 1hcmB1 ILE 369 HB 0.09 0.02 -0.01 -0.04 1.89 1.94 1hcmB1 ILE 369 HG12 -0.01 0.01 -0.26 -0.04 1.49 1.19 1hcmB1 ILE 369 HG13 -0.07 0.04 -0.33 -0.04 1.21 0.81 1hcmB1 ILE 369 HG23 -0.02 -0.02 -0.42 -0.04 0.93 0.43 1hcmB1 ILE 369 HD13 -0.09 0.02 -0.44 -0.04 0.88 0.32 1hcmB1 ASP 370 H -0.07 0.73 0.22 -0.55 8.40 8.73 1hcmB1 ASP 370 HA -0.14 0.14 0.78 -0.75 4.63 4.66 1hcmB1 ASP 370 HB2 0.10 0.12 0.06 -0.04 2.71 2.94 1hcmB1 ASP 370 HB3 -0.04 -0.05 0.20 -0.04 2.70 2.77 1hcmB1 THR 371 H -0.25 0.66 0.28 -0.55 8.28 8.42 1hcmB1 THR 371 HA -0.11 0.09 0.37 -0.75 4.39 3.98 1hcmB1 THR 371 HB -0.09 -0.05 0.04 -0.04 4.32 4.17 1hcmB1 THR 371 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.99 1hcmB1 LYS 372 H -0.33 0.07 -0.16 -0.55 8.42 7.44 1hcmB1 LYS 372 HA -0.03 0.15 0.49 -0.75 4.32 4.17 1hcmB1 LYS 372 HB2 -0.33 0.01 0.07 -0.04 1.87 1.58 1hcmB1 LYS 372 HB3 -0.23 -0.08 0.09 -0.04 1.79 1.53 1hcmB1 LYS 372 HG2 -0.01 0.03 -0.28 -0.04 1.46 1.16 1hcmB1 LYS 372 HG3 0.09 0.06 -0.01 -0.04 1.46 1.56 1hcmB1 LYS 372 HD2 0.19 0.00 -0.00 -0.04 1.69 1.84 1hcmB1 LYS 372 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1hcmB1 LYS 372 HE2 0.04 0.01 -0.05 -0.04 2.99 2.94 1hcmB1 LYS 372 HE3 0.10 0.04 -0.01 -0.04 2.99 3.07 1hcmB1 GLU 373 H -0.10 -0.00 -0.12 -0.55 8.60 7.83 1hcmB1 GLU 373 HA -0.03 0.16 0.46 -0.75 4.29 4.12 1hcmB1 GLU 373 HB2 -0.03 -0.05 -0.02 -0.04 2.09 1.94 1hcmB1 GLU 373 HB3 -0.02 0.06 -0.00 -0.04 1.99 1.98 1hcmB1 GLU 373 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.16 1hcmB1 GLU 373 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 1hcmB1 GLY 374 H -0.08 0.18 -0.44 -0.55 8.43 7.55 1hcmB1 GLY 374 HA2 -0.08 -0.02 0.19 -0.51 4.01 3.59 1hcmB1 GLY 374 HA3 -0.06 0.06 0.28 -0.51 4.01 3.78 1hcmB1 LYS 375 H -0.06 0.20 0.04 -0.55 8.42 8.05 1hcmB1 LYS 375 HA -0.05 0.13 0.64 -0.75 4.32 4.28 1hcmB1 LYS 375 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 1hcmB1 LYS 375 HB3 -0.03 0.17 -0.34 -0.04 1.79 1.54 1hcmB1 LYS 375 HG2 -0.03 -0.13 -0.26 -0.04 1.46 1.00 1hcmB1 LYS 375 HG3 -0.03 0.04 -0.28 -0.04 1.46 1.15 1hcmB1 LYS 375 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1hcmB1 LYS 375 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 1hcmB1 LYS 375 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 1hcmB1 LYS 375 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1hcmB1 LEU 376 H -0.06 0.16 0.13 -0.55 8.37 8.06 1hcmB1 LEU 376 HA -0.11 0.02 0.51 -0.75 4.35 4.01 1hcmB1 LEU 376 HB2 -0.08 0.06 0.10 -0.04 1.64 1.68 1hcmB1 LEU 376 HB3 -0.06 -0.00 0.14 -0.04 1.64 1.68 1hcmB1 LEU 376 HG -0.11 -0.02 -0.33 -0.04 1.64 1.14 1hcmB1 LEU 376 HD13 -0.14 0.02 -0.02 -0.04 0.93 0.75 1hcmB1 LEU 376 HD23 -0.07 0.06 -0.03 -0.04 0.89 0.81 1hcmB1 VAL 377 H -0.21 0.66 0.50 -0.55 8.24 8.63 1hcmB1 VAL 377 HA -0.11 0.18 0.91 -0.75 4.13 4.36 1hcmB1 VAL 377 HB -0.46 0.04 -0.07 -0.04 2.12 1.58 1hcmB1 VAL 377 HG13 -0.69 -0.01 -0.21 -0.04 0.97 0.02 1hcmB1 VAL 377 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 1hcmB1 ALA 378 H -0.28 0.24 0.32 -0.55 8.40 8.14 1hcmB1 ALA 378 HA -0.10 0.10 0.45 -0.75 4.34 4.04 1hcmB1 ALA 378 HB3 -0.14 0.06 -0.08 -0.04 1.41 1.21 1hcmB1 ILE 379 H -0.05 0.30 0.13 -0.55 8.25 8.09 1hcmB1 ILE 379 HA -0.09 0.33 1.02 -0.75 4.18 4.69 1hcmB1 ILE 379 HB -0.03 -0.01 0.13 -0.04 1.89 1.93 1hcmB1 ILE 379 HG12 -0.11 -0.02 -0.04 -0.04 1.49 1.28 1hcmB1 ILE 379 HG13 -0.10 -0.12 -0.51 -0.04 1.21 0.44 1hcmB1 ILE 379 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1hcmB1 ILE 379 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.67 1hcmB1 GLU 380 H -0.03 0.54 0.27 -0.55 8.60 8.83 1hcmB1 GLU 380 HA 0.01 0.18 0.98 -0.75 4.29 4.70 1hcmB1 GLU 380 HB2 0.03 -0.07 -0.06 -0.04 2.09 1.95 1hcmB1 GLU 380 HB3 0.03 0.04 -0.06 -0.04 1.99 1.95 1hcmB1 GLU 380 HG2 0.03 -0.13 -0.32 -0.04 2.34 1.88 1hcmB1 GLU 380 HG3 0.06 0.15 -0.10 -0.04 2.34 2.41 1hcmB1 ASP 381 H 0.02 0.17 0.18 -0.55 8.40 8.21 1hcmB1 ASP 381 HA 0.03 0.31 0.78 -0.75 4.63 4.99 1hcmB1 ASP 381 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 1hcmB1 ASP 381 HB3 0.01 -0.02 0.15 -0.04 2.70 2.81 1hcmB1 THR 382 H 0.07 0.48 0.24 -0.55 8.28 8.53 1hcmB1 THR 382 HA 0.06 0.13 0.41 -0.75 4.39 4.24 1hcmB1 THR 382 HB 0.22 -0.00 -0.05 -0.04 4.32 4.45 1hcmB1 THR 382 HG23 0.11 0.03 -0.17 -0.04 1.22 1.15 1hcmB1 GLY 383 H 0.02 0.14 -0.24 -0.55 8.43 7.80 1hcmB1 GLY 383 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 1hcmB1 GLY 383 HA3 -0.03 0.13 0.37 -0.51 4.01 3.98 1hcmB1 GLY 384 H -0.05 -0.03 -0.64 -0.55 8.43 7.16 1hcmB1 GLY 384 HA2 -0.27 0.18 0.64 -0.51 4.01 4.05 1hcmB1 GLY 384 HA3 -0.94 0.01 0.03 -0.51 4.01 2.60 1hcmB1 GLN 385 H -0.19 0.12 -0.08 -0.55 8.47 7.78 1hcmB1 GLN 385 HA 0.02 0.22 0.91 -0.75 4.36 4.76 1hcmB1 GLN 385 HB2 -0.01 -0.07 -0.02 -0.04 2.15 2.01 1hcmB1 GLN 385 HB3 -0.00 0.05 -0.01 -0.04 2.02 2.02 1hcmB1 GLN 385 HG2 -0.05 -0.06 -0.25 -0.04 2.40 2.00 1hcmB1 GLN 385 HG3 -0.03 0.06 -0.06 -0.04 2.39 2.33 1hcmB1 GLN 385 HE21 -0.02 0.01 -0.14 -0.04 6.97 6.78 1hcmB1 GLN 385 HE22 -0.04 -0.00 -0.36 -0.04 7.69 7.25 1hcmB1 THR 386 H 0.06 0.23 0.12 -0.55 8.28 8.15 1hcmB1 THR 386 HA 0.04 0.30 0.45 -0.75 4.39 4.42 1hcmB1 THR 386 HB 0.04 -0.16 0.28 -0.04 4.32 4.44 1hcmB1 THR 386 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13 1hcmB1 PRO 387 HA -0.50 0.19 0.44 -0.51 4.44 4.06 1hcmB1 PRO 387 HB2 -0.07 0.03 -0.15 -0.04 2.28 2.05 1hcmB1 PRO 387 HB3 -0.26 0.03 -0.12 -0.04 2.02 1.62 1hcmB1 PRO 387 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.94 1hcmB1 PRO 387 HG3 0.05 0.06 -0.23 -0.04 2.03 1.86 1hcmB1 PRO 387 HD2 0.05 0.18 0.27 -0.04 3.68 4.14 1hcmB1 PRO 387 HD3 0.16 0.10 -0.06 -0.04 3.65 3.81 1hcmB1 HIS 388 H -0.10 0.50 0.08 -0.55 8.41 8.34 1hcmB1 HIS 388 HA 0.00 0.05 0.71 -0.75 4.63 4.64 1hcmB1 HIS 388 HB2 -0.06 0.04 -0.11 -0.04 3.26 3.10 1hcmB1 HIS 388 HB3 -0.11 0.09 0.15 -0.04 3.20 3.28 1hcmB1 HIS 388 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 1hcmB1 HIS 388 HE1 -0.69 -0.02 0.02 -0.04 7.75 7.01 1hcmB1 PRO 389 HA -0.07 0.04 0.67 -0.51 4.44 4.57 1hcmB1 PRO 389 HB2 0.09 0.02 -0.20 -0.04 2.28 2.14 1hcmB1 PRO 389 HB3 -0.13 -0.01 0.00 -0.04 2.02 1.84 1hcmB1 PRO 389 HG2 0.17 0.27 -0.18 -0.04 2.03 2.25 1hcmB1 PRO 389 HG3 0.46 0.01 -0.14 -0.04 2.03 2.31 1hcmB1 PRO 389 HD2 -0.07 0.08 0.10 -0.04 3.68 3.75 1hcmB1 PRO 389 HD3 0.04 0.08 -0.18 -0.04 3.65 3.55 1hcmB1 GLY 390 H -0.26 0.05 -0.07 -0.55 8.43 7.61 1hcmB1 GLY 390 HA2 0.17 0.02 0.39 -0.51 4.01 4.09 1hcmB1 GLY 390 HA3 0.40 0.11 0.72 -0.51 4.01 4.72 1hcmB1 ARG 391 H 0.07 0.19 0.29 -0.55 8.46 8.46 1hcmB1 ARG 391 HA 0.09 0.31 0.45 -0.75 4.34 4.43 1hcmB1 ARG 391 HB2 -0.46 0.03 0.20 -0.04 1.90 1.64 1hcmB1 ARG 391 HB3 -1.05 -0.05 0.22 -0.04 1.80 0.88 1hcmB1 ARG 391 HG2 -0.03 0.08 0.21 -0.04 1.67 1.89 1hcmB1 ARG 391 HG3 -0.02 -0.10 -0.01 -0.04 1.67 1.50 1hcmB1 ARG 391 HD2 -0.17 -0.01 0.13 -0.04 3.22 3.13 1hcmB1 ARG 391 HD3 -0.03 0.00 0.12 -0.04 3.22 3.27 1hcmB1 GLY 392 H 0.08 0.34 -0.08 -0.55 8.43 8.23 1hcmB1 GLY 392 HA2 -0.34 0.07 0.39 -0.51 4.01 3.63 1hcmB1 GLY 392 HA3 -0.04 0.04 0.53 -0.51 4.01 4.04 1hcmB1 ALA 393 H -0.74 0.27 0.22 -0.55 8.40 7.60 1hcmB1 ALA 393 HA 0.18 0.38 0.89 -0.75 4.34 5.04 1hcmB1 ALA 393 HB3 0.11 -0.01 -0.18 -0.04 1.41 1.29 1hcmB1 ASN 394 H 0.25 0.65 0.14 -0.55 8.53 9.02 1hcmB1 ASN 394 HA 0.16 0.30 1.09 -0.75 4.76 5.56 1hcmB1 ASN 394 HB2 0.15 -0.03 0.14 -0.04 2.88 3.10 1hcmB1 ASN 394 HB3 0.13 -0.07 0.05 -0.04 2.79 2.86 1hcmB1 ASN 394 HD21 0.41 0.54 0.08 -0.04 7.03 8.03 1hcmB1 ASN 394 HD22 0.16 -0.19 0.01 -0.04 7.74 7.67 1hcmB1 PHE 395 H -0.16 0.64 0.40 -0.55 8.34 8.67 1hcmB1 PHE 395 HA 0.05 0.11 0.51 -0.75 4.62 4.54 1hcmB1 PHE 395 HB2 0.06 0.01 0.02 -0.04 3.15 3.20 1hcmB1 PHE 395 HB3 0.08 0.12 -0.26 -0.04 3.06 2.95 1hcmB1 PHE 395 HD2 0.07 0.08 -0.55 -0.04 7.28 6.84 1hcmB1 PHE 395 HE2 0.11 -0.02 -0.20 -0.04 7.38 7.23 1hcmB1 PHE 395 HZ 0.21 -0.02 -0.19 -0.04 7.32 7.28 1hcmB1 VAL 396 H 0.24 0.23 0.07 -0.55 8.24 8.23 1hcmB1 VAL 396 HA 0.01 0.05 0.59 -0.75 4.13 4.03 1hcmB1 VAL 396 HB 0.09 0.03 0.09 -0.04 2.12 2.29 1hcmB1 VAL 396 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 1hcmB1 VAL 396 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 1hcmB1 HIS 397 H 0.07 0.63 0.10 -0.55 8.41 8.66 1hcmB1 HIS 397 HA 0.29 0.17 0.51 -0.75 4.63 4.85 1hcmB1 HIS 397 HB2 0.07 0.06 0.01 -0.04 3.26 3.36 1hcmB1 HIS 397 HB3 0.11 -0.09 0.13 -0.04 3.20 3.31 1hcmB1 HIS 397 HD2 0.43 0.03 -0.10 -0.04 6.97 7.29 1hcmB1 HIS 397 HE1 -0.42 0.07 -0.46 -0.04 7.75 6.89 1hcmB1 PRO 398 HA 0.00 0.05 0.31 -0.51 4.44 4.29 1hcmB1 PRO 398 HB2 -0.12 0.15 0.03 -0.04 2.28 2.29 1hcmB1 PRO 398 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.04 1hcmB1 PRO 398 HG2 -0.17 0.23 0.13 -0.04 2.03 2.17 1hcmB1 PRO 398 HG3 -0.07 -0.07 0.08 -0.04 2.03 1.93 1hcmB1 PRO 398 HD2 -0.83 -0.01 0.15 -0.04 3.68 2.95 1hcmB1 PRO 398 HD3 -0.10 0.18 0.24 -0.04 3.65 3.93 1hcmB1 THR 399 H 0.38 -0.08 -0.38 -0.55 8.28 7.66 1hcmB1 THR 399 HA -0.01 0.28 1.05 -0.75 4.39 4.95 1hcmB1 THR 399 HB -0.16 0.01 0.03 -0.04 4.32 4.16 1hcmB1 THR 399 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 1hcmB1 PHE 400 H 0.21 -0.09 -0.14 -0.55 8.34 7.78 1hcmB1 PHE 400 HA -0.08 0.23 0.74 -0.75 4.62 4.75 1hcmB1 PHE 400 HB2 -0.31 -0.02 -0.05 -0.04 3.15 2.72 1hcmB1 PHE 400 HB3 -0.23 0.01 -0.07 -0.04 3.06 2.73 1hcmB1 PHE 400 HD2 -0.71 0.01 -0.10 -0.04 7.28 6.44 1hcmB1 PHE 400 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.10 1hcmB1 PHE 400 HZ -0.05 0.05 0.02 -0.04 7.32 7.29 1hcmB1 GLY 401 H 0.07 0.36 -0.01 -0.55 8.43 8.30 1hcmB1 GLY 401 HA2 -0.12 0.06 0.21 -0.51 4.01 3.65 1hcmB1 GLY 401 HA3 -0.90 0.18 0.71 -0.51 4.01 3.48 1hcmB1 PRO 402 HA -0.09 0.15 0.53 -0.51 4.44 4.53 1hcmB1 PRO 402 HB2 -0.09 -0.10 -0.04 -0.04 2.28 2.01 1hcmB1 PRO 402 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 1hcmB1 PRO 402 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 1hcmB1 PRO 402 HG3 0.00 0.07 0.03 -0.04 2.03 2.10 1hcmB1 PRO 402 HD2 -0.29 0.10 0.16 -0.04 3.68 3.61 1hcmB1 PRO 402 HD3 -0.10 0.16 0.17 -0.04 3.65 3.84 1hcmB1 VAL 403 H -0.23 0.66 0.48 -0.55 8.24 8.60 1hcmB1 VAL 403 HA -0.10 0.19 1.02 -0.75 4.13 4.48 1hcmB1 VAL 403 HB -0.16 -0.01 -0.02 -0.04 2.12 1.90 1hcmB1 VAL 403 HG13 -0.14 0.02 -0.35 -0.04 0.97 0.46 1hcmB1 VAL 403 HG23 -0.77 -0.01 -0.11 -0.04 0.95 0.02 1hcmB1 TRP 404 H 0.17 0.54 0.31 -0.55 7.97 8.44 1hcmB1 TRP 404 HA 0.02 0.26 0.92 -0.75 4.62 5.07 1hcmB1 TRP 404 HB2 0.08 -0.10 -0.05 -0.04 3.23 3.11 1hcmB1 TRP 404 HB3 0.06 -0.03 0.07 -0.04 3.23 3.29 1hcmB1 TRP 404 HD1 0.18 -0.03 -0.17 -0.04 7.22 7.16 1hcmB1 TRP 404 HE1 0.18 0.41 0.02 -0.04 10.20 10.77 1hcmB1 TRP 404 HE3 0.02 -0.07 -0.29 -0.04 7.59 7.21 1hcmB1 TRP 404 HZ2 0.00 0.03 -0.33 -0.04 7.44 7.10 1hcmB1 TRP 404 HZ3 -0.03 -0.04 -0.28 -0.04 7.13 6.73 1hcmB1 TRP 404 HH2 -0.06 -0.06 -0.23 -0.04 7.19 6.80 1hcmB1 ALA 405 H -0.37 0.66 0.33 -0.55 8.40 8.47 1hcmB1 ALA 405 HA -0.17 0.39 1.28 -0.75 4.34 5.08 1hcmB1 ALA 405 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 1hcmB1 THR 406 H -0.24 0.52 0.32 -0.55 8.28 8.33 1hcmB1 THR 406 HA -0.38 0.09 0.70 -0.75 4.39 4.04 1hcmB1 THR 406 HB -0.63 0.03 -0.22 -0.04 4.32 3.47 1hcmB1 THR 406 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.90 1hcmB1 SER 407 H -0.13 0.13 -0.00 -0.55 8.46 7.92 1hcmB1 SER 407 HA 0.01 0.30 0.84 -0.75 4.49 4.89 1hcmB1 SER 407 HB2 0.03 0.06 0.08 -0.04 3.95 4.08 1hcmB1 SER 407 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.80 1hcmB1 HIS 408 H 0.12 0.29 0.14 -0.55 8.41 8.42 1hcmB1 HIS 408 HA 0.01 0.12 0.93 -0.75 4.63 4.94 1hcmB1 HIS 408 HB2 -0.02 0.03 -0.05 -0.04 3.26 3.18 1hcmB1 HIS 408 HB3 -0.01 0.16 -0.05 -0.04 3.20 3.27 1hcmB1 HIS 408 HD2 -0.00 -0.08 -0.91 -0.04 6.97 5.94 1hcmB1 HIS 408 HE1 -0.05 0.03 -0.35 -0.04 7.75 7.34 1hcmB1 MET 409 H 0.08 0.65 0.36 -0.55 8.47 9.01 1hcmB1 MET 409 HA -0.02 0.09 0.81 -0.75 4.52 4.65 1hcmB1 MET 409 HB2 0.00 0.11 0.23 -0.04 2.15 2.46 1hcmB1 MET 409 HB3 -0.02 -0.04 0.01 -0.04 2.03 1.93 1hcmB1 MET 409 HG2 -0.14 -0.04 -0.03 -0.04 2.63 2.37 1hcmB1 MET 409 HG3 -0.13 0.12 0.03 -0.04 2.56 2.54 1hcmB1 MET 409 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.98 1hcmB1 GLY 410 H 0.07 0.55 0.21 -0.55 8.43 8.71 1hcmB1 GLY 410 HA2 0.00 0.12 0.55 -0.51 4.01 4.18 1hcmB1 GLY 410 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 1hcmB1 ASP 411 H 0.04 0.33 -0.29 -0.55 8.40 7.94 1hcmB1 ASP 411 HA -0.01 0.10 0.37 -0.75 4.63 4.34 1hcmB1 ASP 411 HB2 -0.04 -0.06 0.16 -0.04 2.71 2.72 1hcmB1 ASP 411 HB3 -0.04 0.29 0.04 -0.04 2.70 2.94 1hcmB1 ASP 412 H -0.01 0.18 0.02 -0.55 8.40 8.04 1hcmB1 ASP 412 HA 0.02 0.37 0.33 -0.75 4.63 4.60 1hcmB1 ASP 412 HB2 0.03 0.00 -0.11 -0.04 2.71 2.60 1hcmB1 ASP 412 HB3 0.02 -0.11 -0.12 -0.04 2.70 2.45 1hcmB1 SER 413 H -0.06 -0.02 -0.44 -0.55 8.46 7.38 1hcmB1 SER 413 HA -0.04 0.20 0.30 -0.75 4.49 4.20 1hcmB1 SER 413 HB2 -0.13 0.09 -0.20 -0.04 3.95 3.67 1hcmB1 SER 413 HB3 -0.12 -0.05 -0.13 -0.04 3.93 3.59 1hcmB1 VAL 414 H -0.27 0.55 0.29 -0.55 8.24 8.27 1hcmB1 VAL 414 HA -0.10 0.21 0.88 -0.75 4.13 4.36 1hcmB1 VAL 414 HB -1.09 0.06 0.12 -0.04 2.12 1.16 1hcmB1 VAL 414 HG13 -0.43 -0.03 -0.26 -0.04 0.97 0.21 1hcmB1 VAL 414 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.64 1hcmB1 ALA 415 H -0.10 0.64 0.31 -0.55 8.40 8.70 1hcmB1 ALA 415 HA -0.13 0.30 1.03 -0.75 4.34 4.78 1hcmB1 ALA 415 HB3 0.07 0.01 -0.01 -0.04 1.41 1.44 1hcmB1 LEU 416 H -0.05 0.46 0.27 -0.55 8.37 8.51 1hcmB1 LEU 416 HA 0.01 0.29 1.03 -0.75 4.35 4.92 1hcmB1 LEU 416 HB2 -0.07 -0.13 0.05 -0.04 1.64 1.45 1hcmB1 LEU 416 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.49 1hcmB1 LEU 416 HG 0.07 -0.01 -0.33 -0.04 1.64 1.33 1hcmB1 LEU 416 HD13 0.42 -0.00 -0.17 -0.04 0.93 1.14 1hcmB1 LEU 416 HD23 0.20 0.05 -0.29 -0.04 0.89 0.80 1hcmB1 ILE 417 H 0.12 0.59 0.30 -0.55 8.25 8.72 1hcmB1 ILE 417 HA -0.01 0.40 1.00 -0.75 4.18 4.81 1hcmB1 ILE 417 HB 0.18 -0.02 -0.19 -0.04 1.89 1.82 1hcmB1 ILE 417 HG12 0.23 0.06 -0.11 -0.04 1.49 1.63 1hcmB1 ILE 417 HG13 0.09 0.11 -0.28 -0.04 1.21 1.09 1hcmB1 ILE 417 HG23 0.35 0.04 -0.07 -0.04 0.93 1.22 1hcmB1 ILE 417 HD13 0.15 -0.01 -0.25 -0.04 0.88 0.74 1hcmB1 GLY 418 H -0.13 0.47 0.32 -0.55 8.43 8.54 1hcmB1 GLY 418 HA2 -0.22 0.18 0.61 -0.51 4.01 4.07 1hcmB1 GLY 418 HA3 -0.28 0.31 0.28 -0.51 4.01 3.81 1hcmB1 THR 419 H -0.27 0.69 0.18 -0.55 8.28 8.33 1hcmB1 THR 419 HA -1.22 0.20 0.97 -0.75 4.39 3.59 1hcmB1 THR 419 HB 0.08 -0.11 0.13 -0.04 4.32 4.38 1hcmB1 THR 419 HG23 0.19 0.06 -0.23 -0.04 1.22 1.20 1hcmB1 ASP 420 H -0.46 0.23 -0.20 -0.55 8.40 7.42 1hcmB1 ASP 420 HA -0.14 0.20 0.92 -0.75 4.63 4.86 1hcmB1 ASP 420 HB2 -0.03 0.06 -0.04 -0.04 2.71 2.65 1hcmB1 ASP 420 HB3 -0.03 0.12 0.13 -0.04 2.70 2.88 1hcmB1 PRO 421 HA -0.24 0.15 0.29 -0.51 4.44 4.14 1hcmB1 PRO 421 HB2 0.05 0.04 -0.10 -0.04 2.28 2.23 1hcmB1 PRO 421 HB3 -0.02 0.11 0.03 -0.04 2.02 2.10 1hcmB1 PRO 421 HG2 0.08 0.03 -0.03 -0.04 2.03 2.06 1hcmB1 PRO 421 HG3 -0.29 0.08 -0.08 -0.04 2.03 1.69 1hcmB1 PRO 421 HD2 -0.01 0.08 0.09 -0.04 3.68 3.80 1hcmB1 PRO 421 HD3 -0.57 0.18 -0.36 -0.04 3.65 2.85 1hcmB1 GLU 422 H -0.01 0.02 -0.34 -0.55 8.60 7.73 1hcmB1 GLU 422 HA 0.00 0.21 0.63 -0.75 4.29 4.38 1hcmB1 GLU 422 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 1hcmB1 GLU 422 HB3 0.03 -0.03 0.02 -0.04 1.99 1.96 1hcmB1 GLU 422 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.29 1hcmB1 GLU 422 HG3 0.01 0.04 -0.14 -0.04 2.34 2.20 1hcmB1 GLY 423 H -0.01 0.04 -0.08 -0.55 8.43 7.84 1hcmB1 GLY 423 HA2 -0.11 0.22 0.83 -0.51 4.01 4.44 1hcmB1 GLY 423 HA3 -0.12 -0.01 0.29 -0.51 4.01 3.67 1hcmB1 HIS 424 H -0.02 0.20 -0.31 -0.55 8.41 7.74 1hcmB1 HIS 424 HA -0.05 0.15 0.59 -0.75 4.63 4.57 1hcmB1 HIS 424 HB2 -0.13 -0.01 0.14 -0.04 3.26 3.22 1hcmB1 HIS 424 HB3 -0.08 -0.02 0.20 -0.04 3.20 3.26 1hcmB1 HIS 424 HD2 0.00 -0.00 0.03 -0.04 6.97 6.96 1hcmB1 HIS 424 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.62 1hcmB1 PRO 425 HA -0.10 0.04 0.47 -0.51 4.44 4.33 1hcmB1 PRO 425 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 1hcmB1 PRO 425 HB3 -0.03 0.23 0.17 -0.04 2.02 2.35 1hcmB1 PRO 425 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.95 1hcmB1 PRO 425 HG3 -0.03 0.08 0.02 -0.04 2.03 2.05 1hcmB1 PRO 425 HD2 -0.07 0.16 -0.23 -0.04 3.68 3.50 1hcmB1 PRO 425 HD3 -0.05 0.16 -0.38 -0.04 3.65 3.34 1hcmB1 ASP 426 H -0.02 0.11 -0.27 -0.55 8.40 7.68 1hcmB1 ASP 426 HA -0.03 0.16 0.54 -0.75 4.63 4.55 1hcmB1 ASP 426 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.67 1hcmB1 ASP 426 HB3 0.00 0.03 -0.02 -0.04 2.70 2.67 1hcmB1 ASN 427 H -0.05 0.26 -0.32 -0.55 8.53 7.88 1hcmB1 ASN 427 HA -0.10 0.18 0.75 -0.75 4.76 4.85 1hcmB1 ASN 427 HB2 -0.06 0.08 0.07 -0.04 2.88 2.93 1hcmB1 ASN 427 HB3 -0.16 -0.09 0.03 -0.04 2.79 2.53 1hcmB1 ASN 427 HD21 0.20 0.00 0.05 -0.04 7.03 7.24 1hcmB1 ASN 427 HD22 0.03 0.37 0.15 -0.04 7.74 8.24 1hcmB1 ALA 428 H -0.22 0.24 -0.21 -0.55 8.40 7.67 1hcmB1 ALA 428 HA -0.68 -0.12 0.20 -0.75 4.34 2.98 1hcmB1 ALA 428 HB3 -0.75 0.03 -0.17 -0.04 1.41 0.47 1hcmB1 TRP 429 H -0.72 0.72 0.25 -0.55 7.97 7.67 1hcmB1 TRP 429 HA -0.11 -0.02 0.28 -0.75 4.62 4.01 1hcmB1 TRP 429 HB2 -0.09 0.18 0.03 -0.04 3.23 3.31 1hcmB1 TRP 429 HB3 -0.11 -0.09 0.04 -0.04 3.23 3.02 1hcmB1 TRP 429 HD1 -0.12 0.11 -0.20 -0.04 7.22 6.97 1hcmB1 TRP 429 HE1 -0.32 -0.03 -0.13 -0.04 10.20 9.69 1hcmB1 TRP 429 HE3 -0.17 0.04 -0.01 -0.04 7.59 7.40 1hcmB1 TRP 429 HZ2 -2.03 -0.05 -0.11 -0.04 7.44 5.21 1hcmB1 TRP 429 HZ3 -0.20 -0.03 -0.08 -0.04 7.13 6.78 1hcmB1 TRP 429 HH2 -0.43 -0.08 -0.03 -0.04 7.19 6.61 1hcmB1 LYS 430 H -0.06 0.20 -0.09 -0.55 8.42 7.92 1hcmB1 LYS 430 HA 0.02 0.14 0.80 -0.75 4.32 4.53 1hcmB1 LYS 430 HB2 -0.08 0.08 -0.17 -0.04 1.87 1.66 1hcmB1 LYS 430 HB3 -0.06 0.03 -0.10 -0.04 1.79 1.63 1hcmB1 LYS 430 HG2 -0.00 -0.07 -0.01 -0.04 1.46 1.34 1hcmB1 LYS 430 HG3 0.02 0.13 -0.44 -0.04 1.46 1.12 1hcmB1 LYS 430 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1hcmB1 LYS 430 HD3 -0.05 0.08 -0.24 -0.04 1.68 1.44 1hcmB1 LYS 430 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1hcmB1 LYS 430 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1hcmB1 ILE 431 H -0.02 0.16 0.08 -0.55 8.25 7.92 1hcmB1 ILE 431 HA -0.04 0.21 0.72 -0.75 4.18 4.32 1hcmB1 ILE 431 HB -0.02 -0.01 0.16 -0.04 1.89 1.98 1hcmB1 ILE 431 HG12 0.02 -0.08 -0.05 -0.04 1.49 1.34 1hcmB1 ILE 431 HG13 0.02 0.20 -0.05 -0.04 1.21 1.34 1hcmB1 ILE 431 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1hcmB1 ILE 431 HD13 0.05 -0.02 -0.27 -0.04 0.88 0.60 1hcmB1 LEU 432 H -0.21 0.52 0.36 -0.55 8.37 8.50 1hcmB1 LEU 432 HA -0.34 0.15 0.65 -0.75 4.35 4.06 1hcmB1 LEU 432 HB2 -0.76 -0.07 -0.04 -0.04 1.64 0.72 1hcmB1 LEU 432 HB3 -1.72 -0.02 0.01 -0.04 1.64 -0.14 1hcmB1 LEU 432 HG -0.30 0.12 0.02 -0.04 1.64 1.44 1hcmB1 LEU 432 HD13 -0.40 -0.02 -0.10 -0.04 0.93 0.36 1hcmB1 LEU 432 HD23 -0.29 0.03 -0.07 -0.04 0.89 0.52 1hcmB1 ASP 433 H -0.13 0.23 0.18 -0.55 8.40 8.13 1hcmB1 ASP 433 HA 0.04 0.18 0.53 -0.75 4.63 4.63 1hcmB1 ASP 433 HB2 0.12 0.02 -0.33 -0.04 2.71 2.47 1hcmB1 ASP 433 HB3 0.24 -0.05 -0.11 -0.04 2.70 2.74 1hcmB1 SER 434 H 0.15 0.27 0.06 -0.55 8.46 8.39 1hcmB1 SER 434 HA -0.19 0.39 0.76 -0.75 4.49 4.70 1hcmB1 SER 434 HB2 -0.04 0.11 -0.02 -0.04 3.95 3.96 1hcmB1 SER 434 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 1hcmB1 PHE 435 H -0.57 0.52 0.31 -0.55 8.34 8.05 1hcmB1 PHE 435 HA 0.05 0.17 0.76 -0.75 4.62 4.85 1hcmB1 PHE 435 HB2 0.12 0.13 0.08 -0.04 3.15 3.43 1hcmB1 PHE 435 HB3 0.07 0.04 -0.07 -0.04 3.06 3.05 1hcmB1 PHE 435 HD2 -0.01 0.08 -0.28 -0.04 7.28 7.02 1hcmB1 PHE 435 HE2 -0.73 -0.03 -0.17 -0.04 7.38 6.40 1hcmB1 PHE 435 HZ -0.25 -0.03 -0.17 -0.04 7.32 6.83 1hcmB1 PRO 436 HA 0.11 0.23 0.44 -0.51 4.44 4.71 1hcmB1 PRO 436 HB2 0.18 0.16 -0.06 -0.04 2.28 2.52 1hcmB1 PRO 436 HB3 0.11 -0.08 -0.03 -0.04 2.02 1.98 1hcmB1 PRO 436 HG2 0.27 0.08 0.06 -0.04 2.03 2.39 1hcmB1 PRO 436 HG3 0.15 0.01 0.05 -0.04 2.03 2.20 1hcmB1 PRO 436 HD2 0.31 0.10 0.23 -0.04 3.68 4.28 1hcmB1 PRO 436 HD3 0.18 0.13 0.17 -0.04 3.65 4.08 1hcmB1 ALA 437 H 0.08 0.39 0.15 -0.55 8.40 8.47 1hcmB1 ALA 437 HA -0.22 0.16 0.72 -0.75 4.34 4.25 1hcmB1 ALA 437 HB3 0.07 -0.01 0.05 -0.04 1.41 1.49 1hcmB1 LEU 438 H -0.26 0.13 0.09 -0.55 8.37 7.78 1hcmB1 LEU 438 HA -0.08 0.05 0.33 -0.75 4.35 3.90 1hcmB1 LEU 438 HB2 -0.08 0.03 0.06 -0.04 1.64 1.61 1hcmB1 LEU 438 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.48 1hcmB1 LEU 438 HG -0.26 -0.07 -0.05 -0.04 1.64 1.22 1hcmB1 LEU 438 HD13 -0.08 0.01 -0.27 -0.04 0.93 0.54 1hcmB1 LEU 438 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.76 1hcmB1 GLY 439 H -0.02 0.28 0.03 -0.55 8.43 8.17 1hcmB1 GLY 439 HA2 0.02 -0.00 0.27 -0.51 4.01 3.78 1hcmB1 GLY 439 HA3 0.01 0.05 0.40 -0.51 4.01 3.96 1hcmB1 GLY 440 H 0.01 0.06 0.01 -0.55 8.43 7.96 1hcmB1 GLY 440 HA2 0.01 0.24 -0.03 -0.51 4.01 3.72 1hcmB1 GLY 440 HA3 0.00 0.03 0.13 -0.51 4.01 3.66 1hcmB1 GLY 441 H 0.00 0.60 0.19 -0.55 8.43 8.68 1hcmB1 GLY 441 HA2 -0.02 0.10 0.35 -0.51 4.01 3.93 1hcmB1 GLY 441 HA3 -0.01 0.02 0.15 -0.51 4.01 3.66 1hcmB1 SER 442 H 0.00 0.38 0.11 -0.55 8.46 8.41 1hcmB1 SER 442 HA 0.01 -0.11 0.60 -0.75 4.49 4.24 1hcmB1 SER 442 HB2 0.02 0.14 0.16 -0.04 3.95 4.22 1hcmB1 SER 442 HB3 0.02 0.09 0.14 -0.04 3.93 4.14 1hcmB1 LEU 443 H 0.00 -0.07 0.17 -0.55 8.37 7.92 1hcmB1 LEU 443 HA -0.33 0.30 1.04 -0.75 4.35 4.61 1hcmB1 LEU 443 HB2 -0.08 -0.10 0.11 -0.04 1.64 1.53 1hcmB1 LEU 443 HB3 -0.83 0.01 -0.01 -0.04 1.64 0.77 1hcmB1 LEU 443 HG -0.11 -0.00 -0.27 -0.04 1.64 1.21 1hcmB1 LEU 443 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1hcmB1 LEU 443 HD23 -0.59 0.04 -0.06 -0.04 0.89 0.24 1hcmB1 PHE 444 H 0.15 -0.02 0.25 -0.55 8.34 8.17 1hcmB1 PHE 444 HA 0.12 0.30 0.94 -0.75 4.62 5.23 1hcmB1 PHE 444 HB2 0.11 -0.24 0.20 -0.04 3.15 3.17 1hcmB1 PHE 444 HB3 0.08 0.16 0.10 -0.04 3.06 3.36 1hcmB1 PHE 444 HD2 0.10 -0.08 0.06 -0.04 7.28 7.32 1hcmB1 PHE 444 HE2 0.12 -0.03 0.02 -0.04 7.38 7.44 1hcmB1 PHE 444 HZ 0.19 0.01 0.00 -0.04 7.32 7.48 1hcmB1 ILE 445 H 0.18 0.34 0.27 -0.55 8.25 8.49 1hcmB1 ILE 445 HA 0.19 0.28 1.09 -0.75 4.18 4.99 1hcmB1 ILE 445 HB 0.03 -0.11 -0.05 -0.04 1.89 1.71 1hcmB1 ILE 445 HG12 0.11 -0.00 -0.17 -0.04 1.49 1.39 1hcmB1 ILE 445 HG13 0.14 0.12 -0.06 -0.04 1.21 1.37 1hcmB1 ILE 445 HG23 -0.08 0.03 -0.15 -0.04 0.93 0.68 1hcmB1 ILE 445 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.53 1hcmB1 LYS 446 H 0.29 0.63 0.38 -0.55 8.42 9.16 1hcmB1 LYS 446 HA 0.22 0.22 0.80 -0.75 4.32 4.80 1hcmB1 LYS 446 HB2 0.14 -0.02 -0.24 -0.04 1.87 1.72 1hcmB1 LYS 446 HB3 0.20 -0.13 -0.03 -0.04 1.79 1.79 1hcmB1 LYS 446 HG2 0.13 -0.04 -0.17 -0.04 1.46 1.34 1hcmB1 LYS 446 HG3 0.46 0.07 0.07 -0.04 1.46 2.02 1hcmB1 LYS 446 HD2 0.21 0.05 0.32 -0.04 1.69 2.24 1hcmB1 LYS 446 HD3 0.11 0.01 0.20 -0.04 1.68 1.96 1hcmB1 LYS 446 HE2 0.09 -0.01 0.23 -0.04 2.99 3.26 1hcmB1 LYS 446 HE3 0.27 0.02 0.22 -0.04 2.99 3.46 1hcmB1 THR 447 H 0.31 0.37 0.31 -0.55 8.28 8.72 1hcmB1 THR 447 HA 0.54 0.13 0.61 -0.75 4.39 4.91 1hcmB1 THR 447 HB 0.22 -0.04 -0.15 -0.04 4.32 4.31 1hcmB1 THR 447 HG23 0.22 -0.03 -0.19 -0.04 1.22 1.19 1hcmB1 HIS 448 H -0.00 0.35 0.22 -0.55 8.41 8.42 1hcmB1 HIS 448 HA -0.17 0.17 0.56 -0.75 4.63 4.44 1hcmB1 HIS 448 HB2 -1.63 0.09 -0.11 -0.04 3.26 1.57 1hcmB1 HIS 448 HB3 -0.99 -0.04 -0.00 -0.04 3.20 2.13 1hcmB1 HIS 448 HD2 -0.08 0.04 0.06 -0.04 6.97 6.94 1hcmB1 HIS 448 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.71 1hcmB1 PRO 449 HA 0.01 0.10 0.51 -0.51 4.44 4.54 1hcmB1 PRO 449 HB2 -0.04 0.03 0.08 -0.04 2.28 2.31 1hcmB1 PRO 449 HB3 -0.04 0.03 0.14 -0.04 2.02 2.10 1hcmB1 PRO 449 HG2 -0.25 0.07 0.10 -0.04 2.03 1.90 1hcmB1 PRO 449 HG3 -0.15 0.04 0.11 -0.04 2.03 1.99 1hcmB1 PRO 449 HD2 -1.74 0.12 0.20 -0.04 3.68 2.22 1hcmB1 PRO 449 HD3 -0.45 0.14 0.17 -0.04 3.65 3.47 1hcmB1 ASN 450 H 0.74 0.07 -0.22 -0.55 8.53 8.57 1hcmB1 ASN 450 HA 0.08 0.15 0.67 -0.75 4.76 4.90 1hcmB1 ASN 450 HB2 -0.02 0.07 0.11 -0.04 2.88 2.99 1hcmB1 ASN 450 HB3 0.04 -0.03 0.19 -0.04 2.79 2.95 1hcmB1 ASN 450 HD21 0.13 -0.06 0.00 -0.04 7.03 7.06 1hcmB1 ASN 450 HD22 0.04 0.36 0.04 -0.04 7.74 8.14 1hcmB1 SER 451 H 0.07 0.58 -0.29 -0.55 8.46 8.27 1hcmB1 SER 451 HA 0.06 0.17 0.99 -0.75 4.49 4.95 1hcmB1 SER 451 HB2 0.23 0.07 -0.03 -0.04 3.95 4.19 1hcmB1 SER 451 HB3 0.08 0.01 0.13 -0.04 3.93 4.10 1hcmB1 GLN 452 H -0.23 0.17 0.17 -0.55 8.47 8.04 1hcmB1 GLN 452 HA -0.10 0.27 0.91 -0.75 4.36 4.68 1hcmB1 GLN 452 HB2 -0.21 -0.17 0.23 -0.04 2.15 1.96 1hcmB1 GLN 452 HB3 -0.18 0.09 0.04 -0.04 2.02 1.93 1hcmB1 GLN 452 HG2 -0.73 0.04 0.07 -0.04 2.40 1.74 1hcmB1 GLN 452 HG3 -1.20 -0.04 -0.14 -0.04 2.39 0.98 1hcmB1 GLN 452 HE21 -0.08 0.01 0.02 -0.04 6.97 6.88 1hcmB1 GLN 452 HE22 -0.18 0.03 0.03 -0.04 7.69 7.53 1hcmB1 TYR 453 H 0.06 0.06 -0.02 -0.55 8.29 7.84 1hcmB1 TYR 453 HA -0.04 0.34 1.13 -0.75 4.56 5.24 1hcmB1 TYR 453 HB2 0.10 -0.04 0.05 -0.04 3.06 3.14 1hcmB1 TYR 453 HB3 -0.35 0.04 -0.07 -0.04 2.98 2.56 1hcmB1 TYR 453 HD2 0.07 0.11 -0.05 -0.04 7.15 7.23 1hcmB1 TYR 453 HE2 0.04 0.08 -0.01 -0.04 6.85 6.92 1hcmB1 LEU 454 H 0.11 0.51 0.30 -0.55 8.37 8.74 1hcmB1 LEU 454 HA 0.19 0.26 0.89 -0.75 4.35 4.94 1hcmB1 LEU 454 HB2 -0.19 -0.00 -0.10 -0.04 1.64 1.30 1hcmB1 LEU 454 HB3 0.15 -0.10 0.14 -0.04 1.64 1.79 1hcmB1 LEU 454 HG 0.15 0.01 -0.25 -0.04 1.64 1.50 1hcmB1 LEU 454 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 1hcmB1 LEU 454 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 1hcmB1 TYR 455 H 0.55 0.76 0.34 -0.55 8.29 9.38 1hcmB1 TYR 455 HA 0.22 0.39 1.13 -0.75 4.56 5.54 1hcmB1 TYR 455 HB2 0.30 -0.05 0.11 -0.04 3.06 3.38 1hcmB1 TYR 455 HB3 0.42 0.00 -0.02 -0.04 2.98 3.34 1hcmB1 TYR 455 HD2 0.31 0.14 -0.09 -0.04 7.15 7.47 1hcmB1 TYR 455 HE2 0.36 -0.00 -0.15 -0.04 6.85 7.02 1hcmB1 VAL 456 H 0.22 0.67 0.37 -0.55 8.24 8.95 1hcmB1 VAL 456 HA 0.22 0.22 1.20 -0.75 4.13 5.02 1hcmB1 VAL 456 HB 0.16 -0.09 0.14 -0.04 2.12 2.29 1hcmB1 VAL 456 HG13 0.09 0.06 -0.07 -0.04 0.97 1.00 1hcmB1 VAL 456 HG23 0.23 0.01 -0.29 -0.04 0.95 0.86 1hcmB1 ASP 457 H 0.20 0.41 0.36 -0.55 8.40 8.82 1hcmB1 ASP 457 HA 0.07 0.25 0.86 -0.75 4.63 5.05 1hcmB1 ASP 457 HB2 0.15 0.16 0.28 -0.04 2.71 3.25 1hcmB1 ASP 457 HB3 0.27 -0.00 0.09 -0.04 2.70 3.01 1hcmB1 ALA 458 H 0.05 0.35 0.17 -0.55 8.40 8.43 1hcmB1 ALA 458 HA 0.02 0.11 0.50 -0.75 4.34 4.22 1hcmB1 ALA 458 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.33 1hcmB1 THR 459 H 0.08 -0.09 0.20 -0.55 8.28 7.92 1hcmB1 THR 459 HA 0.08 0.18 0.59 -0.75 4.39 4.48 1hcmB1 THR 459 HB 0.11 -0.03 0.16 -0.04 4.32 4.51 1hcmB1 THR 459 HG23 0.28 0.01 -0.14 -0.04 1.22 1.33 1hcmB1 LEU 460 H 0.02 0.69 0.08 -0.55 8.37 8.60 1hcmB1 LEU 460 HA -0.00 0.18 0.76 -0.75 4.35 4.53 1hcmB1 LEU 460 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 1hcmB1 LEU 460 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.72 1hcmB1 LEU 460 HG 0.02 -0.05 -0.04 -0.04 1.64 1.53 1hcmB1 LEU 460 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1hcmB1 LEU 460 HD23 0.06 0.02 -0.11 -0.04 0.89 0.83 1hcmB1 ASN 461 H -0.00 0.41 -0.32 -0.55 8.53 8.06 1hcmB1 ASN 461 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1hcmB1 ASN 461 HB2 -0.00 0.27 0.01 -0.04 2.88 3.11 1hcmB1 ASN 461 HB3 -0.01 0.01 0.00 -0.04 2.79 2.75 1hcmB1 ASN 461 HD21 -0.00 -0.11 0.01 -0.04 7.03 6.89 1hcmB1 ASN 461 HD22 -0.00 0.26 -0.12 -0.04 7.74 7.84 1hcmB1 PRO 462 HA -0.02 0.15 0.42 -0.51 4.44 4.47 1hcmB1 PRO 462 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.19 1hcmB1 PRO 462 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1hcmB1 PRO 462 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1hcmB1 PRO 462 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1hcmB1 PRO 462 HD2 -0.01 0.01 0.16 -0.04 3.68 3.80 1hcmB1 PRO 462 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 1hcmB1 GLU 463 H -0.01 0.08 -0.11 -0.55 8.60 8.01 1hcmB1 GLU 463 HA -0.02 0.10 0.63 -0.75 4.29 4.25 1hcmB1 GLU 463 HB2 -0.01 0.01 0.12 -0.04 2.09 2.16 1hcmB1 GLU 463 HB3 -0.02 -0.10 0.03 -0.04 1.99 1.86 1hcmB1 GLU 463 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1hcmB1 GLU 463 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1hcmB1 ALA 464 H -0.03 0.20 0.20 -0.55 8.40 8.23 1hcmB1 ALA 464 HA -0.04 0.19 0.32 -0.75 4.34 4.07 1hcmB1 ALA 464 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1hcmB1 GLU 465 H -0.03 0.02 -0.28 -0.55 8.60 7.76 1hcmB1 GLU 465 HA -0.05 0.08 0.29 -0.75 4.29 3.87 1hcmB1 GLU 465 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 1hcmB1 GLU 465 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.87 1hcmB1 GLU 465 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.23 1hcmB1 GLU 465 HG3 -0.04 0.04 -0.18 -0.04 2.34 2.12 1hcmB1 ILE 466 H -0.03 0.14 -0.35 -0.55 8.25 7.46 1hcmB1 ILE 466 HA -0.04 0.08 0.57 -0.75 4.18 4.04 1hcmB1 ILE 466 HB -0.02 0.08 0.06 -0.04 1.89 1.97 1hcmB1 ILE 466 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1hcmB1 ILE 466 HG13 -0.01 -0.14 -0.06 -0.04 1.21 0.96 1hcmB1 ILE 466 HG23 -0.02 0.01 -0.23 -0.04 0.93 0.65 1hcmB1 ILE 466 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 1hcmB1 SER 467 H -0.03 0.50 0.02 -0.55 8.46 8.41 1hcmB1 SER 467 HA -0.01 0.22 0.35 -0.75 4.49 4.30 1hcmB1 SER 467 HB2 -0.01 0.13 0.23 -0.04 3.95 4.25 1hcmB1 SER 467 HB3 -0.02 0.12 0.06 -0.04 3.93 4.05 1hcmB1 GLY 468 H -0.05 0.31 -0.62 -0.55 8.43 7.52 1hcmB1 GLY 468 HA2 -0.04 0.07 0.75 -0.51 4.01 4.27 1hcmB1 GLY 468 HA3 -0.06 0.03 0.28 -0.51 4.01 3.75 1hcmB1 SER 469 H -0.08 0.63 -0.20 -0.55 8.46 8.26 1hcmB1 SER 469 HA -0.22 0.01 1.13 -0.75 4.49 4.65 1hcmB1 SER 469 HB2 -0.09 0.08 0.12 -0.04 3.95 4.01 1hcmB1 SER 469 HB3 -0.14 -0.07 -0.00 -0.04 3.93 3.68 1hcmB1 VAL 470 H -0.24 0.54 0.37 -0.55 8.24 8.36 1hcmB1 VAL 470 HA -0.12 0.24 1.09 -0.75 4.13 4.58 1hcmB1 VAL 470 HB -0.38 -0.06 0.02 -0.04 2.12 1.66 1hcmB1 VAL 470 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.71 1hcmB1 VAL 470 HG23 -0.64 -0.02 -0.30 -0.04 0.95 -0.05 1hcmB1 ALA 471 H -0.07 0.66 0.39 -0.55 8.40 8.85 1hcmB1 ALA 471 HA -0.17 0.26 0.90 -0.75 4.34 4.58 1hcmB1 ALA 471 HB3 -0.50 -0.01 0.13 -0.04 1.41 0.99 1hcmB1 VAL 472 H -0.19 0.42 0.28 -0.55 8.24 8.21 1hcmB1 VAL 472 HA -0.14 0.35 0.99 -0.75 4.13 4.58 1hcmB1 VAL 472 HB -0.23 -0.08 0.14 -0.04 2.12 1.91 1hcmB1 VAL 472 HG13 -0.60 -0.00 -0.18 -0.04 0.97 0.15 1hcmB1 VAL 472 HG23 -0.12 0.03 -0.27 -0.04 0.95 0.55 1hcmB1 PHE 473 H 0.25 0.55 0.30 -0.55 8.34 8.89 1hcmB1 PHE 473 HA 0.05 0.25 1.01 -0.75 4.62 5.17 1hcmB1 PHE 473 HB2 0.02 -0.07 0.02 -0.04 3.15 3.08 1hcmB1 PHE 473 HB3 -0.03 0.04 -0.06 -0.04 3.06 2.97 1hcmB1 PHE 473 HD2 0.01 0.09 -0.17 -0.04 7.28 7.17 1hcmB1 PHE 473 HE2 0.13 0.10 -0.16 -0.04 7.38 7.41 1hcmB1 PHE 473 HZ 0.08 0.10 -0.13 -0.04 7.32 7.33 1hcmB1 ASP 474 H 0.15 0.25 0.16 -0.55 8.40 8.41 1hcmB1 ASP 474 HA 0.29 0.17 0.72 -0.75 4.63 5.05 1hcmB1 ASP 474 HB2 0.17 0.06 0.11 -0.04 2.71 3.01 1hcmB1 ASP 474 HB3 0.07 -0.03 0.21 -0.04 2.70 2.91 1hcmB1 ILE 475 H -0.04 0.90 0.41 -0.55 8.25 8.96 1hcmB1 ILE 475 HA -0.12 0.01 0.38 -0.75 4.18 3.70 1hcmB1 ILE 475 HB -0.12 0.05 0.17 -0.04 1.89 1.95 1hcmB1 ILE 475 HG12 -0.79 -0.06 -0.14 -0.04 1.49 0.47 1hcmB1 ILE 475 HG13 -0.22 0.03 -0.12 -0.04 1.21 0.85 1hcmB1 ILE 475 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1hcmB1 ILE 475 HD13 -0.37 -0.02 -0.31 -0.04 0.88 0.14 1hcmB1 LYS 476 H -0.08 0.13 -0.01 -0.55 8.42 7.91 1hcmB1 LYS 476 HA -0.06 0.13 0.44 -0.75 4.32 4.07 1hcmB1 LYS 476 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 1hcmB1 LYS 476 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 1hcmB1 LYS 476 HG2 -0.03 0.05 0.07 -0.04 1.46 1.50 1hcmB1 LYS 476 HG3 -0.06 -0.03 0.08 -0.04 1.46 1.41 1hcmB1 LYS 476 HD2 -0.08 -0.03 0.04 -0.04 1.69 1.58 1hcmB1 LYS 476 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 1hcmB1 LYS 476 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1hcmB1 LYS 476 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1hcmB1 ALA 477 H -0.02 0.14 -0.48 -0.55 8.40 7.48 1hcmB1 ALA 477 HA -0.03 0.13 0.58 -0.75 4.34 4.27 1hcmB1 ALA 477 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1hcmB1 MET 478 H -0.09 0.37 -0.26 -0.55 8.47 7.94 1hcmB1 MET 478 HA -0.05 -0.05 0.46 -0.75 4.52 4.13 1hcmB1 MET 478 HB2 -0.41 0.12 0.13 -0.04 2.15 1.95 1hcmB1 MET 478 HB3 -0.06 -0.16 0.04 -0.04 2.03 1.81 1hcmB1 MET 478 HG2 -0.08 -0.04 0.01 -0.04 2.63 2.48 1hcmB1 MET 478 HG3 -0.08 0.14 0.17 -0.04 2.56 2.75 1hcmB1 MET 478 HE3 -0.08 -0.01 -0.19 -0.04 2.10 1.78 1hcmB1 THR 479 H 0.01 -0.07 0.22 -0.55 8.28 7.89 1hcmB1 THR 479 HA -0.04 0.29 0.91 -0.75 4.39 4.78 1hcmB1 THR 479 HB -0.02 0.03 0.03 -0.04 4.32 4.32 1hcmB1 THR 479 HG23 -0.02 0.07 -0.14 -0.04 1.22 1.09 1hcmB1 GLY 480 H 0.13 -0.02 0.11 -0.55 8.43 8.11 1hcmB1 GLY 480 HA2 0.22 0.02 0.32 -0.51 4.01 4.06 1hcmB1 GLY 480 HA3 -0.37 0.09 0.30 -0.51 4.01 3.52 1hcmB1 ASP 481 H 0.06 -0.02 -0.10 -0.55 8.40 7.79 1hcmB1 ASP 481 HA 0.05 0.29 0.86 -0.75 4.63 5.07 1hcmB1 ASP 481 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1hcmB1 ASP 481 HB3 0.01 0.10 -0.07 -0.04 2.70 2.70 1hcmB1 GLY 482 H 0.11 0.01 -0.07 -0.55 8.43 7.93 1hcmB1 GLY 482 HA2 0.10 0.05 0.30 -0.51 4.01 3.95 1hcmB1 GLY 482 HA3 0.07 0.21 0.84 -0.51 4.01 4.62 1hcmB1 SER 483 H 0.05 0.03 -0.19 -0.55 8.46 7.80 1hcmB1 SER 483 HA 0.05 0.08 0.40 -0.75 4.49 4.26 1hcmB1 SER 483 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1hcmB1 SER 483 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 1hcmB1 ASP 484 H 0.06 0.09 0.15 -0.55 8.40 8.15 1hcmB1 ASP 484 HA 0.09 0.16 0.67 -0.75 4.63 4.80 1hcmB1 ASP 484 HB2 0.11 -0.07 0.13 -0.04 2.71 2.84 1hcmB1 ASP 484 HB3 0.20 0.14 0.06 -0.04 2.70 3.06 1hcmB1 PRO 485 HA -0.02 -0.02 0.39 -0.51 4.44 4.28 1hcmB1 PRO 485 HB2 0.07 0.09 -0.07 -0.04 2.28 2.34 1hcmB1 PRO 485 HB3 -0.12 -0.02 0.06 -0.04 2.02 1.90 1hcmB1 PRO 485 HG2 -1.93 0.04 0.00 -0.04 2.03 0.11 1hcmB1 PRO 485 HG3 -0.61 -0.05 0.05 -0.04 2.03 1.37 1hcmB1 PRO 485 HD2 -0.35 0.08 0.19 -0.04 3.68 3.56 1hcmB1 PRO 485 HD3 -0.18 0.23 0.25 -0.04 3.65 3.91 1hcmB1 GLU 486 H 0.02 0.02 0.18 -0.55 8.60 8.28 1hcmB1 GLU 486 HA -0.04 0.18 0.64 -0.75 4.29 4.32 1hcmB1 GLU 486 HB2 -0.19 0.01 0.13 -0.04 2.09 2.00 1hcmB1 GLU 486 HB3 -0.07 0.03 0.10 -0.04 1.99 2.01 1hcmB1 GLU 486 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.32 1hcmB1 GLU 486 HG3 -0.07 -0.00 -0.11 -0.04 2.34 2.11 1hcmB1 PHE 487 H -0.67 0.21 0.17 -0.55 8.34 7.50 1hcmB1 PHE 487 HA -0.34 0.21 0.95 -0.75 4.62 4.68 1hcmB1 PHE 487 HB2 -0.75 -0.09 -0.04 -0.04 3.15 2.22 1hcmB1 PHE 487 HB3 -1.61 0.05 -0.28 -0.04 3.06 1.18 1hcmB1 PHE 487 HD2 -0.18 0.13 -0.33 -0.04 7.28 6.86 1hcmB1 PHE 487 HE2 -0.03 0.04 -0.16 -0.04 7.38 7.19 1hcmB1 PHE 487 HZ -0.03 0.06 -0.18 -0.04 7.32 7.14 1hcmB1 LYS 488 H -0.11 0.57 0.35 -0.55 8.42 8.67 1hcmB1 LYS 488 HA -0.11 0.10 0.74 -0.75 4.32 4.29 1hcmB1 LYS 488 HB2 -0.11 -0.01 0.09 -0.04 1.87 1.79 1hcmB1 LYS 488 HB3 -0.13 -0.01 0.10 -0.04 1.79 1.71 1hcmB1 LYS 488 HG2 -0.06 0.03 -0.06 -0.04 1.46 1.33 1hcmB1 LYS 488 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 1hcmB1 LYS 488 HD2 -0.12 -0.03 -0.04 -0.04 1.69 1.46 1hcmB1 LYS 488 HD3 -0.04 0.01 -0.10 -0.04 1.68 1.51 1hcmB1 LYS 488 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1hcmB1 LYS 488 HE3 0.03 0.14 0.01 -0.04 2.99 3.13 1hcmB1 THR 489 H -0.06 0.17 0.16 -0.55 8.28 8.00 1hcmB1 THR 489 HA -0.01 0.30 0.99 -0.75 4.39 4.92 1hcmB1 THR 489 HB -0.05 -0.03 0.15 -0.04 4.32 4.35 1hcmB1 THR 489 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.91 1hcmB1 LEU 490 H -0.17 0.72 0.31 -0.55 8.37 8.68 1hcmB1 LEU 490 HA -0.42 0.22 0.76 -0.75 4.35 4.15 1hcmB1 LEU 490 HB2 -0.32 -0.09 0.11 -0.04 1.64 1.29 1hcmB1 LEU 490 HB3 -0.60 0.00 -0.09 -0.04 1.64 0.91 1hcmB1 LEU 490 HG -0.09 0.07 -0.13 -0.04 1.64 1.44 1hcmB1 LEU 490 HD13 0.17 -0.02 -0.18 -0.04 0.93 0.86 1hcmB1 LEU 490 HD23 0.05 0.02 -0.18 -0.04 0.89 0.74 1hcmB1 PRO 491 HA -0.37 0.18 0.60 -0.51 4.44 4.33 1hcmB1 PRO 491 HB2 -0.40 -0.08 0.19 -0.04 2.28 1.95 1hcmB1 PRO 491 HB3 -0.30 0.08 0.07 -0.04 2.02 1.83 1hcmB1 PRO 491 HG2 -1.04 -0.01 0.09 -0.04 2.03 1.03 1hcmB1 PRO 491 HG3 -0.31 0.07 0.09 -0.04 2.03 1.84 1hcmB1 PRO 491 HD2 -1.66 0.08 0.10 -0.04 3.68 2.16 1hcmB1 PRO 491 HD3 -0.46 0.35 0.32 -0.04 3.65 3.82 1hcmB1 ILE 492 H -0.44 0.39 -0.01 -0.55 8.25 7.64 1hcmB1 ILE 492 HA -0.25 -0.00 0.20 -0.75 4.18 3.38 1hcmB1 ILE 492 HB -0.21 0.13 -0.01 -0.04 1.89 1.75 1hcmB1 ILE 492 HG12 -0.44 0.08 -0.05 -0.04 1.49 1.04 1hcmB1 ILE 492 HG13 -0.67 0.00 -0.17 -0.04 1.21 0.33 1hcmB1 ILE 492 HG23 -0.02 -0.00 -0.29 -0.04 0.93 0.57 1hcmB1 ILE 492 HD13 -0.27 -0.02 -0.20 -0.04 0.88 0.36 1hcmB1 ALA 493 H -0.15 0.71 0.06 -0.55 8.40 8.47 1hcmB1 ALA 493 HA -0.02 0.04 0.32 -0.75 4.34 3.93 1hcmB1 ALA 493 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1hcmB1 GLU 494 H -0.14 0.12 -0.28 -0.55 8.60 7.75 1hcmB1 GLU 494 HA -0.02 0.05 0.40 -0.75 4.29 3.96 1hcmB1 GLU 494 HB2 -0.09 -0.02 0.07 -0.04 2.09 2.02 1hcmB1 GLU 494 HB3 -0.19 0.11 0.11 -0.04 1.99 1.98 1hcmB1 GLU 494 HG2 0.07 0.02 -0.19 -0.04 2.34 2.19 1hcmB1 GLU 494 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1hcmB1 TRP 495 H -0.04 0.54 -0.18 -0.55 7.97 7.74 1hcmB1 TRP 495 HA -0.06 0.00 0.34 -0.75 4.62 4.15 1hcmB1 TRP 495 HB2 -0.07 0.13 0.04 -0.04 3.23 3.29 1hcmB1 TRP 495 HB3 -0.08 -0.07 -0.02 -0.04 3.23 3.01 1hcmB1 TRP 495 HD1 -0.05 0.00 -0.08 -0.04 7.22 7.06 1hcmB1 TRP 495 HE1 -0.04 -0.01 0.00 -0.04 10.20 10.11 1hcmB1 TRP 495 HE3 -0.06 0.03 -0.18 -0.04 7.59 7.33 1hcmB1 TRP 495 HZ2 -0.04 0.05 0.03 -0.04 7.44 7.44 1hcmB1 TRP 495 HZ3 -0.02 -0.02 -0.29 -0.04 7.13 6.76 1hcmB1 TRP 495 HH2 -0.03 0.22 -0.12 -0.04 7.19 7.22 1hcmB1 ALA 496 H 0.08 0.39 -0.48 -0.55 8.40 7.84 1hcmB1 ALA 496 HA 0.01 0.02 0.51 -0.75 4.34 4.12 1hcmB1 ALA 496 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1hcmB1 GLY 497 H 0.04 0.38 -0.36 -0.55 8.43 7.95 1hcmB1 GLY 497 HA2 0.01 0.03 0.27 -0.51 4.01 3.82 1hcmB1 GLY 497 HA3 0.00 -0.02 0.29 -0.51 4.01 3.78 1hcmB1 ILE 498 H 0.00 0.23 -0.09 -0.55 8.25 7.84 1hcmB1 ILE 498 HA -0.00 0.13 0.91 -0.75 4.18 4.46 1hcmB1 ILE 498 HB -0.00 -0.01 -0.05 -0.04 1.89 1.79 1hcmB1 ILE 498 HG12 0.00 -0.05 -0.44 -0.04 1.49 0.96 1hcmB1 ILE 498 HG13 0.01 -0.00 -0.19 -0.04 1.21 0.99 1hcmB1 ILE 498 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.79 1hcmB1 ILE 498 HD13 -0.00 0.04 -0.26 -0.04 0.88 0.61 1hcmB1 THR 499 H -0.01 0.00 0.16 -0.55 8.28 7.89 1hcmB1 THR 499 HA -0.01 0.26 1.00 -0.75 4.39 4.88 1hcmB1 THR 499 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1hcmB1 THR 499 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1hcmB1 GLU 500 H -0.01 -0.06 0.15 -0.55 8.60 8.14 1hcmB1 GLU 500 HA -0.01 0.10 0.44 -0.75 4.29 4.06 1hcmB1 GLU 500 HB2 -0.01 -0.05 0.16 -0.04 2.09 2.15 1hcmB1 GLU 500 HB3 -0.01 0.00 0.15 -0.04 1.99 2.09 1hcmB1 GLU 500 HG2 -0.00 -0.01 0.14 -0.04 2.34 2.42 1hcmB1 GLU 500 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.23 1hcmB1 GLY 501 H -0.02 0.03 0.15 -0.55 8.43 8.05 1hcmB1 GLY 501 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1hcmB1 GLY 501 HA3 -0.03 -0.09 0.33 -0.51 4.01 3.71 1hcmB1 GLN 502 H -0.07 0.01 0.05 -0.55 8.47 7.92 1hcmB1 GLN 502 HA -0.05 0.25 0.87 -0.75 4.36 4.67 1hcmB1 GLN 502 HB2 -0.10 -0.11 0.15 -0.04 2.15 2.05 1hcmB1 GLN 502 HB3 -0.10 0.08 0.10 -0.04 2.02 2.06 1hcmB1 GLN 502 HG2 -0.06 0.04 0.02 -0.04 2.40 2.36 1hcmB1 GLN 502 HG3 -0.05 -0.01 -0.18 -0.04 2.39 2.11 1hcmB1 GLN 502 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.85 1hcmB1 GLN 502 HE22 -0.05 0.05 0.00 -0.04 7.69 7.65 1hcmB1 PRO 503 HA -0.03 0.19 0.36 -0.51 4.44 4.44 1hcmB1 PRO 503 HB2 0.01 -0.04 -0.17 -0.04 2.28 2.04 1hcmB1 PRO 503 HB3 0.00 0.04 -0.09 -0.04 2.02 1.92 1hcmB1 PRO 503 HG2 -0.03 -0.04 0.02 -0.04 2.03 1.94 1hcmB1 PRO 503 HG3 -0.02 0.08 -0.12 -0.04 2.03 1.94 1hcmB1 PRO 503 HD2 -0.04 0.13 0.00 -0.04 3.68 3.74 1hcmB1 PRO 503 HD3 -0.03 0.34 -0.26 -0.04 3.65 3.65 1hcmB1 ARG 504 H 0.01 0.61 0.32 -0.55 8.46 8.85 1hcmB1 ARG 504 HA 0.00 0.21 0.88 -0.75 4.34 4.68 1hcmB1 ARG 504 HB2 -0.06 -0.06 0.16 -0.04 1.90 1.90 1hcmB1 ARG 504 HB3 0.06 0.04 0.14 -0.04 1.80 2.00 1hcmB1 ARG 504 HG2 -0.07 0.05 0.01 -0.04 1.67 1.63 1hcmB1 ARG 504 HG3 -0.16 0.06 -0.27 -0.04 1.67 1.27 1hcmB1 ARG 504 HD2 -0.45 -0.09 0.01 -0.04 3.22 2.65 1hcmB1 ARG 504 HD3 -0.12 0.11 0.03 -0.04 3.22 3.21 1hcmB1 VAL 505 H 0.06 0.73 0.37 -0.55 8.24 8.85 1hcmB1 VAL 505 HA 0.15 0.48 1.07 -0.75 4.13 5.08 1hcmB1 VAL 505 HB 0.00 0.12 0.08 -0.04 2.12 2.28 1hcmB1 VAL 505 HG13 0.00 -0.06 -0.26 -0.04 0.97 0.61 1hcmB1 VAL 505 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 1hcmB1 VAL 506 H 0.23 0.55 0.38 -0.55 8.24 8.85 1hcmB1 VAL 506 HA 0.29 -0.02 0.93 -0.75 4.13 4.57 1hcmB1 VAL 506 HB 0.37 0.07 -0.20 -0.04 2.12 2.32 1hcmB1 VAL 506 HG13 0.14 0.04 0.03 -0.04 0.97 1.15 1hcmB1 VAL 506 HG23 0.37 -0.03 -0.02 -0.04 0.95 1.23 1hcmB1 GLN 507 H 0.38 0.01 0.17 -0.55 8.47 8.48 1hcmB1 GLN 507 HA 0.11 -0.10 0.46 -0.75 4.36 4.08 1hcmB1 GLN 507 HB2 -0.71 -0.06 -0.08 -0.04 2.15 1.26 1hcmB1 GLN 507 HB3 -0.25 0.19 -0.15 -0.04 2.02 1.76 1hcmB1 GLN 507 HG2 -0.38 0.18 -0.51 -0.04 2.40 1.66 1hcmB1 GLN 507 HG3 -0.88 -0.03 0.01 -0.04 2.39 1.44 1hcmB1 GLN 507 HE21 -1.26 0.05 0.14 -0.04 6.97 5.86 1hcmB1 GLN 507 HE22 -0.59 -0.00 0.08 -0.04 7.69 7.14 1hcmB1 GLY 508 H -0.06 0.03 0.07 -0.55 8.43 7.93 1hcmB1 GLY 508 HA2 -1.10 0.53 0.69 -0.51 4.01 3.62 1hcmB1 GLY 508 HA3 -0.80 -0.09 0.24 -0.51 4.01 2.85 1hcmB1 GLU 509 H -0.37 0.41 0.32 -0.55 8.60 8.42 1hcmB1 GLU 509 HA -0.07 0.14 0.82 -0.75 4.29 4.42 1hcmB1 GLU 509 HB2 -0.25 0.17 -0.08 -0.04 2.09 1.89 1hcmB1 GLU 509 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 1hcmB1 GLU 509 HG2 -0.32 -0.13 -0.25 -0.04 2.34 1.60 1hcmB1 GLU 509 HG3 -0.26 0.14 -0.17 -0.04 2.34 2.01 1hcmB1 PHE 510 H 0.29 0.20 0.18 -0.55 8.34 8.45 1hcmB1 PHE 510 HA 0.04 0.23 0.88 -0.75 4.62 5.01 1hcmB1 PHE 510 HB2 0.15 0.05 0.15 -0.04 3.15 3.46 1hcmB1 PHE 510 HB3 -0.01 -0.04 0.13 -0.04 3.06 3.11 1hcmB1 PHE 510 HD2 0.03 -0.05 -0.16 -0.04 7.28 7.06 1hcmB1 PHE 510 HE2 0.15 0.01 -0.32 -0.04 7.38 7.18 1hcmB1 PHE 510 HZ 0.38 0.04 -0.14 -0.04 7.32 7.55 1hcmB1 ASN 511 H 0.24 0.29 0.33 -0.55 8.53 8.84 1hcmB1 ASN 511 HA 0.05 0.19 0.61 -0.75 4.76 4.85 1hcmB1 ASN 511 HB2 0.18 -0.07 0.23 -0.04 2.88 3.18 1hcmB1 ASN 511 HB3 0.31 0.17 0.15 -0.04 2.79 3.37 1hcmB1 ASN 511 HD21 0.16 -0.05 0.02 -0.04 7.03 7.12 1hcmB1 ASN 511 HD22 0.21 0.21 0.05 -0.04 7.74 8.17 1hcmB1 LYS 512 H 0.04 0.16 0.21 -0.55 8.42 8.28 1hcmB1 LYS 512 HA 0.09 0.13 0.45 -0.75 4.32 4.24 1hcmB1 LYS 512 HB2 0.01 0.14 0.14 -0.04 1.87 2.12 1hcmB1 LYS 512 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.78 1hcmB1 LYS 512 HG2 -0.22 0.02 -0.26 -0.04 1.46 0.97 1hcmB1 LYS 512 HG3 -0.55 0.04 0.01 -0.04 1.46 0.92 1hcmB1 LYS 512 HD2 -0.14 0.02 -0.09 -0.04 1.69 1.44 1hcmB1 LYS 512 HD3 -0.08 -0.08 -0.13 -0.04 1.68 1.35 1hcmB1 LYS 512 HE2 -0.18 -0.01 -0.03 -0.04 2.99 2.73 1hcmB1 LYS 512 HE3 -0.17 -0.00 -0.05 -0.04 2.99 2.72 1hcmB1 ASP 513 H 0.02 0.02 -0.09 -0.55 8.40 7.80 1hcmB1 ASP 513 HA -0.03 0.20 0.53 -0.75 4.63 4.57 1hcmB1 ASP 513 HB2 0.03 -0.10 0.03 -0.04 2.71 2.62 1hcmB1 ASP 513 HB3 0.00 0.08 0.07 -0.04 2.70 2.81 1hcmB1 GLY 514 H -0.04 0.20 -0.48 -0.55 8.43 7.56 1hcmB1 GLY 514 HA2 -0.39 0.07 0.25 -0.51 4.01 3.43 1hcmB1 GLY 514 HA3 -1.15 0.08 0.35 -0.51 4.01 2.77 1hcmB1 THR 515 H 0.09 -0.09 -0.14 -0.55 8.28 7.59 1hcmB1 THR 515 HA 0.13 0.29 0.85 -0.75 4.39 4.90 1hcmB1 THR 515 HB 0.10 -0.03 0.05 -0.04 4.32 4.40 1hcmB1 THR 515 HG23 0.05 0.05 -0.12 -0.04 1.22 1.15 1hcmB1 GLU 516 H 0.23 -0.04 0.12 -0.55 8.60 8.36 1hcmB1 GLU 516 HA 0.15 0.24 1.05 -0.75 4.29 4.98 1hcmB1 GLU 516 HB2 0.34 -0.08 0.04 -0.04 2.09 2.36 1hcmB1 GLU 516 HB3 0.26 0.10 -0.02 -0.04 1.99 2.29 1hcmB1 GLU 516 HG2 0.15 0.07 -0.15 -0.04 2.34 2.38 1hcmB1 GLU 516 HG3 0.18 -0.18 -0.32 -0.04 2.34 1.97 1hcmB1 VAL 517 H 0.01 0.58 0.26 -0.55 8.24 8.54 1hcmB1 VAL 517 HA -0.40 0.20 0.84 -0.75 4.13 4.02 1hcmB1 VAL 517 HB -1.54 -0.02 -0.22 -0.04 2.12 0.30 1hcmB1 VAL 517 HG13 -0.48 0.01 -0.08 -0.04 0.97 0.38 1hcmB1 VAL 517 HG23 -1.05 0.02 -0.23 -0.04 0.95 -0.35 1hcmB1 TRP 518 H 0.04 0.70 0.29 -0.55 7.97 8.45 1hcmB1 TRP 518 HA -0.12 0.25 1.03 -0.75 4.62 5.03 1hcmB1 TRP 518 HB2 -0.08 0.03 0.08 -0.04 3.23 3.23 1hcmB1 TRP 518 HB3 -0.16 0.04 -0.04 -0.04 3.23 3.03 1hcmB1 TRP 518 HD1 -0.09 -0.20 -0.54 -0.04 7.22 6.35 1hcmB1 TRP 518 HE1 -0.01 -0.02 -0.11 -0.04 10.20 10.02 1hcmB1 TRP 518 HE3 -0.33 0.04 -0.16 -0.04 7.59 7.10 1hcmB1 TRP 518 HZ2 -0.10 0.07 -0.07 -0.04 7.44 7.30 1hcmB1 TRP 518 HZ3 -0.30 -0.01 -0.19 -0.04 7.13 6.59 1hcmB1 TRP 518 HH2 -0.24 0.01 -0.33 -0.04 7.19 6.59 1hcmB1 PHE 519 H 0.17 0.38 0.29 -0.55 8.34 8.62 1hcmB1 PHE 519 HA 0.04 0.37 0.77 -0.75 4.62 5.05 1hcmB1 PHE 519 HB2 0.02 -0.01 -0.03 -0.04 3.15 3.09 1hcmB1 PHE 519 HB3 0.04 0.04 -0.15 -0.04 3.06 2.94 1hcmB1 PHE 519 HD2 0.02 0.04 -0.35 -0.04 7.28 6.95 1hcmB1 PHE 519 HE2 -0.05 -0.05 -0.22 -0.04 7.38 7.02 1hcmB1 PHE 519 HZ 0.06 -0.03 -0.17 -0.04 7.32 7.14 1hcmB1 SER 520 H 0.19 0.47 0.26 -0.55 8.46 8.83 1hcmB1 SER 520 HA 0.10 0.13 0.99 -0.75 4.49 4.96 1hcmB1 SER 520 HB2 0.08 0.02 0.27 -0.04 3.95 4.28 1hcmB1 SER 520 HB3 0.09 0.18 -0.04 -0.04 3.93 4.11 1hcmB1 VAL 521 H 0.10 0.80 0.30 -0.55 8.24 8.89 1hcmB1 VAL 521 HA 0.12 0.16 0.70 -0.75 4.13 4.36 1hcmB1 VAL 521 HB 0.06 -0.07 0.23 -0.04 2.12 2.30 1hcmB1 VAL 521 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 1hcmB1 VAL 521 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.66 1hcmB1 TRP 522 H 0.33 0.84 0.20 -0.55 7.97 8.79 1hcmB1 TRP 522 HA 0.04 0.04 0.70 -0.75 4.62 4.65 1hcmB1 TRP 522 HB2 0.06 0.09 0.11 -0.04 3.23 3.45 1hcmB1 TRP 522 HB3 0.05 0.03 0.24 -0.04 3.23 3.51 1hcmB1 TRP 522 HD1 0.04 0.04 -0.08 -0.04 7.22 7.18 1hcmB1 TRP 522 HE1 0.05 -0.07 -0.07 -0.04 10.20 10.07 1hcmB1 TRP 522 HE3 0.08 0.00 -0.05 -0.04 7.59 7.58 1hcmB1 TRP 522 HZ2 0.06 -0.01 -0.02 -0.04 7.44 7.43 1hcmB1 TRP 522 HZ3 0.08 -0.04 -0.04 -0.04 7.13 7.08 1hcmB1 TRP 522 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.19 1hcmB1 ASN 523 H 0.26 0.17 0.22 -0.55 8.53 8.63 1hcmB1 ASN 523 HA -0.07 0.20 0.72 -0.75 4.76 4.86 1hcmB1 ASN 523 HB2 0.06 0.10 -0.18 -0.04 2.88 2.81 1hcmB1 ASN 523 HB3 0.05 0.03 -0.42 -0.04 2.79 2.41 1hcmB1 ASN 523 HD21 -0.01 0.31 -0.24 -0.04 7.03 7.05 1hcmB1 ASN 523 HD22 0.01 0.51 -0.04 -0.04 7.74 8.18 1hcmB1 GLY 524 H -0.03 0.03 0.03 -0.55 8.43 7.91 1hcmB1 GLY 524 HA2 0.01 0.13 0.35 -0.51 4.01 3.99 1hcmB1 GLY 524 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 1hcmB1 LYS 525 H 0.07 0.26 0.20 -0.55 8.42 8.40 1hcmB1 LYS 525 HA 0.09 0.03 0.37 -0.75 4.32 4.05 1hcmB1 LYS 525 HB2 0.08 -0.02 0.13 -0.04 1.87 2.02 1hcmB1 LYS 525 HB3 0.05 0.17 0.24 -0.04 1.79 2.21 1hcmB1 LYS 525 HG2 0.04 -0.01 -0.27 -0.04 1.46 1.17 1hcmB1 LYS 525 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.41 1hcmB1 LYS 525 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 1hcmB1 LYS 525 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.61 1hcmB1 LYS 525 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.90 1hcmB1 LYS 525 HE3 0.03 0.05 -0.05 -0.04 2.99 2.99 1hcmB1 ASP 526 H 0.03 0.02 -0.18 -0.55 8.40 7.73 1hcmB1 ASP 526 HA 0.02 0.22 0.75 -0.75 4.63 4.87 1hcmB1 ASP 526 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 1hcmB1 ASP 526 HB3 0.01 -0.00 0.14 -0.04 2.70 2.80 1hcmB1 GLN 527 H 0.03 0.51 -0.50 -0.55 8.47 7.96 1hcmB1 GLN 527 HA 0.01 0.14 0.82 -0.75 4.36 4.58 1hcmB1 GLN 527 HB2 0.01 0.01 -0.08 -0.04 2.15 2.05 1hcmB1 GLN 527 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.94 1hcmB1 GLN 527 HG2 -0.00 0.03 -0.11 -0.04 2.40 2.28 1hcmB1 GLN 527 HG3 0.00 -0.12 -0.37 -0.04 2.39 1.87 1hcmB1 GLN 527 HE21 -0.02 0.00 0.06 -0.04 6.97 6.97 1hcmB1 GLN 527 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 1hcmB1 GLU 528 H 0.01 0.04 0.08 -0.55 8.60 8.18 1hcmB1 GLU 528 HA 0.02 0.18 0.77 -0.75 4.29 4.51 1hcmB1 GLU 528 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1hcmB1 GLU 528 HB3 0.01 -0.09 0.13 -0.04 1.99 1.99 1hcmB1 GLU 528 HG2 0.01 0.12 -0.33 -0.04 2.34 2.10 1hcmB1 GLU 528 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1hcmB1 SER 529 H 0.04 0.20 0.22 -0.55 8.46 8.38 1hcmB1 SER 529 HA 0.06 0.18 0.87 -0.75 4.49 4.84 1hcmB1 SER 529 HB2 0.08 0.24 0.20 -0.04 3.95 4.43 1hcmB1 SER 529 HB3 0.10 0.06 0.29 -0.04 3.93 4.34 1hcmB1 ALA 530 H 0.06 0.49 0.38 -0.55 8.40 8.79 1hcmB1 ALA 530 HA -0.01 0.16 0.65 -0.75 4.34 4.39 1hcmB1 ALA 530 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.26 1hcmB1 LEU 531 H -0.08 0.53 0.38 -0.55 8.37 8.65 1hcmB1 LEU 531 HA 0.00 0.30 1.04 -0.75 4.35 4.94 1hcmB1 LEU 531 HB2 -0.21 -0.09 0.10 -0.04 1.64 1.40 1hcmB1 LEU 531 HB3 -0.12 0.02 0.01 -0.04 1.64 1.51 1hcmB1 LEU 531 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 1hcmB1 LEU 531 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.87 1hcmB1 LEU 531 HD23 0.09 0.04 -0.10 -0.04 0.89 0.87 1hcmB1 VAL 532 H 0.01 0.55 0.23 -0.55 8.24 8.48 1hcmB1 VAL 532 HA -0.15 0.24 1.08 -0.75 4.13 4.55 1hcmB1 VAL 532 HB 0.11 -0.05 0.04 -0.04 2.12 2.17 1hcmB1 VAL 532 HG13 0.20 -0.01 -0.24 -0.04 0.97 0.88 1hcmB1 VAL 532 HG23 0.04 0.06 -0.24 -0.04 0.95 0.76 1hcmB1 VAL 533 H -0.34 0.84 0.32 -0.55 8.24 8.51 1hcmB1 VAL 533 HA -0.33 0.18 0.85 -0.75 4.13 4.08 1hcmB1 VAL 533 HB -0.54 -0.09 0.14 -0.04 2.12 1.59 1hcmB1 VAL 533 HG13 -0.16 -0.01 -0.22 -0.04 0.97 0.55 1hcmB1 VAL 533 HG23 -1.61 0.02 -0.17 -0.04 0.95 -0.85 1hcmB1 VAL 534 H 0.05 0.69 0.30 -0.55 8.24 8.73 1hcmB1 VAL 534 HA 0.05 0.12 0.91 -0.75 4.13 4.46 1hcmB1 VAL 534 HB 0.20 -0.00 0.02 -0.04 2.12 2.29 1hcmB1 VAL 534 HG13 0.29 0.01 -0.38 -0.04 0.97 0.85 1hcmB1 VAL 534 HG23 0.36 0.03 -0.26 -0.04 0.95 1.03 1hcmB1 ASP 535 H 0.03 0.68 0.19 -0.55 8.40 8.76 1hcmB1 ASP 535 HA 0.11 0.11 0.70 -0.75 4.63 4.79 1hcmB1 ASP 535 HB2 0.03 0.08 0.05 -0.04 2.71 2.83 1hcmB1 ASP 535 HB3 0.03 -0.01 0.17 -0.04 2.70 2.85 1hcmB1 ASP 536 H 0.19 0.62 0.37 -0.55 8.40 9.04 1hcmB1 ASP 536 HA 0.39 0.04 0.29 -0.75 4.63 4.59 1hcmB1 ASP 536 HB2 0.38 -0.06 -0.17 -0.04 2.71 2.81 1hcmB1 ASP 536 HB3 0.28 0.11 0.11 -0.04 2.70 3.15 1hcmB1 LYS 537 H 0.18 0.00 -0.09 -0.55 8.42 7.95 1hcmB1 LYS 537 HA 0.23 0.11 0.50 -0.75 4.32 4.41 1hcmB1 LYS 537 HB2 0.11 -0.06 0.09 -0.04 1.87 1.97 1hcmB1 LYS 537 HB3 0.10 0.04 -0.02 -0.04 1.79 1.87 1hcmB1 LYS 537 HG2 0.08 0.03 0.05 -0.04 1.46 1.58 1hcmB1 LYS 537 HG3 0.12 0.01 0.05 -0.04 1.46 1.60 1hcmB1 LYS 537 HD2 0.07 -0.01 0.03 -0.04 1.69 1.75 1hcmB1 LYS 537 HD3 0.07 0.04 0.04 -0.04 1.68 1.78 1hcmB1 LYS 537 HE2 0.09 -0.02 0.06 -0.04 2.99 3.07 1hcmB1 LYS 537 HE3 0.12 0.06 0.12 -0.04 2.99 3.24 1hcmB1 THR 538 H 0.12 0.04 -0.15 -0.55 8.28 7.74 1hcmB1 THR 538 HA 0.09 0.25 0.89 -0.75 4.39 4.87 1hcmB1 THR 538 HB 0.03 0.04 0.06 -0.04 4.32 4.41 1hcmB1 THR 538 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 1hcmB1 LEU 539 H 0.13 0.38 -0.15 -0.55 8.37 8.18 1hcmB1 LEU 539 HA 0.14 0.02 0.19 -0.75 4.35 3.96 1hcmB1 LEU 539 HB2 -0.03 0.17 -0.15 -0.04 1.64 1.59 1hcmB1 LEU 539 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 1hcmB1 LEU 539 HG -0.30 0.08 -0.27 -0.04 1.64 1.10 1hcmB1 LEU 539 HD13 -0.62 -0.02 -0.11 -0.04 0.93 0.14 1hcmB1 LEU 539 HD23 -0.17 -0.02 -0.08 -0.04 0.89 0.58 1hcmB1 GLU 540 H 0.04 0.08 -0.12 -0.55 8.60 8.05 1hcmB1 GLU 540 HA -0.08 0.21 0.86 -0.75 4.29 4.53 1hcmB1 GLU 540 HB2 -0.07 -0.09 -0.09 -0.04 2.09 1.80 1hcmB1 GLU 540 HB3 -0.19 0.04 0.01 -0.04 1.99 1.81 1hcmB1 GLU 540 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.23 1hcmB1 GLU 540 HG3 0.01 0.26 -0.42 -0.04 2.34 2.15 1hcmB1 LEU 541 H -1.02 0.15 0.10 -0.55 8.37 7.05 1hcmB1 LEU 541 HA -0.49 0.05 0.44 -0.75 4.35 3.60 1hcmB1 LEU 541 HB2 -2.01 0.01 0.07 -0.04 1.64 -0.33 1hcmB1 LEU 541 HB3 -0.82 -0.01 0.09 -0.04 1.64 0.86 1hcmB1 LEU 541 HG -0.35 -0.02 -0.39 -0.04 1.64 0.84 1hcmB1 LEU 541 HD13 -0.13 0.02 -0.09 -0.04 0.93 0.69 1hcmB1 LEU 541 HD23 -0.38 0.01 -0.07 -0.04 0.89 0.41 1hcmB1 LYS 542 H -0.19 0.58 0.44 -0.55 8.42 8.70 1hcmB1 LYS 542 HA -0.11 0.15 0.88 -0.75 4.32 4.48 1hcmB1 LYS 542 HB2 -0.04 -0.10 -0.07 -0.04 1.87 1.62 1hcmB1 LYS 542 HB3 -0.11 0.07 -0.19 -0.04 1.79 1.53 1hcmB1 LYS 542 HG2 0.05 -0.07 -0.16 -0.04 1.46 1.24 1hcmB1 LYS 542 HG3 -0.10 0.05 -0.35 -0.04 1.46 1.02 1hcmB1 LYS 542 HD2 -0.01 0.06 0.09 -0.04 1.69 1.79 1hcmB1 LYS 542 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.59 1hcmB1 LYS 542 HE2 0.18 -0.02 -0.05 -0.04 2.99 3.05 1hcmB1 LYS 542 HE3 0.12 0.04 -0.04 -0.04 2.99 3.07 1hcmB1 HIS 543 H -0.24 0.42 0.32 -0.55 8.41 8.37 1hcmB1 HIS 543 HA -0.27 0.12 0.49 -0.75 4.63 4.21 1hcmB1 HIS 543 HB2 -0.54 0.13 -0.25 -0.04 3.26 2.57 1hcmB1 HIS 543 HB3 -1.04 -0.10 -0.10 -0.04 3.20 1.92 1hcmB1 HIS 543 HD2 -0.58 -0.08 -0.29 -0.04 6.97 5.98 1hcmB1 HIS 543 HE1 -0.04 -0.04 0.05 -0.04 7.75 7.68 1hcmB1 VAL 544 H -0.96 0.25 0.15 -0.55 8.24 7.13 1hcmB1 VAL 544 HA -0.29 0.21 1.10 -0.75 4.13 4.39 1hcmB1 VAL 544 HB -0.30 -0.05 0.14 -0.04 2.12 1.88 1hcmB1 VAL 544 HG13 -0.12 0.02 -0.11 -0.04 0.97 0.72 1hcmB1 VAL 544 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.63 1hcmB1 ILE 545 H -0.25 0.97 0.38 -0.55 8.25 8.79 1hcmB1 ILE 545 HA -0.14 0.15 0.96 -0.75 4.18 4.40 1hcmB1 ILE 545 HB -0.18 -0.11 0.21 -0.04 1.89 1.77 1hcmB1 ILE 545 HG12 -0.04 0.10 -0.10 -0.04 1.49 1.42 1hcmB1 ILE 545 HG13 -0.36 -0.04 -0.22 -0.04 1.21 0.54 1hcmB1 ILE 545 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.73 1hcmB1 ILE 545 HD13 -0.68 -0.02 -0.13 -0.04 0.88 0.01 1hcmB1 LYS 546 H -0.07 0.28 0.25 -0.55 8.42 8.33 1hcmB1 LYS 546 HA -0.03 0.24 0.96 -0.75 4.32 4.73 1hcmB1 LYS 546 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 1hcmB1 LYS 546 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 1hcmB1 LYS 546 HG2 -0.04 0.22 0.04 -0.04 1.46 1.64 1hcmB1 LYS 546 HG3 -0.08 -0.08 -0.39 -0.04 1.46 0.87 1hcmB1 LYS 546 HD2 -0.05 -0.08 -0.04 -0.04 1.69 1.47 1hcmB1 LYS 546 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 1hcmB1 LYS 546 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.88 1hcmB1 LYS 546 HE3 -0.07 -0.09 -0.06 -0.04 2.99 2.73 1hcmB1 ASP 547 H -0.00 0.42 0.17 -0.55 8.40 8.44 1hcmB1 ASP 547 HA 0.00 0.10 0.56 -0.75 4.63 4.54 1hcmB1 ASP 547 HB2 0.00 0.19 -0.14 -0.04 2.71 2.72 1hcmB1 ASP 547 HB3 0.01 -0.03 -0.09 -0.04 2.70 2.55 1hcmB1 GLU 548 H 0.01 0.18 0.13 -0.55 8.60 8.37 1hcmB1 GLU 548 HA 0.01 0.14 0.38 -0.75 4.29 4.07 1hcmB1 GLU 548 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 1hcmB1 GLU 548 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1hcmB1 GLU 548 HG2 0.01 0.03 -0.16 -0.04 2.34 2.19 1hcmB1 GLU 548 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1hcmB1 ARG 549 H 0.02 -0.01 -0.32 -0.55 8.46 7.59 1hcmB1 ARG 549 HA 0.02 0.19 0.53 -0.75 4.34 4.33 1hcmB1 ARG 549 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.75 1hcmB1 ARG 549 HB3 0.02 0.04 0.02 -0.04 1.80 1.83 1hcmB1 ARG 549 HG2 0.02 0.07 -0.06 -0.04 1.67 1.66 1hcmB1 ARG 549 HG3 0.01 -0.12 -0.05 -0.04 1.67 1.48 1hcmB1 ARG 549 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 1hcmB1 ARG 549 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1hcmB1 LEU 550 H 0.02 0.39 -0.48 -0.55 8.37 7.76 1hcmB1 LEU 550 HA 0.04 0.07 0.35 -0.75 4.35 4.05 1hcmB1 LEU 550 HB2 0.02 -0.14 -0.02 -0.04 1.64 1.46 1hcmB1 LEU 550 HB3 0.02 0.09 0.16 -0.04 1.64 1.88 1hcmB1 LEU 550 HG 0.05 0.05 -0.20 -0.04 1.64 1.49 1hcmB1 LEU 550 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 1hcmB1 LEU 550 HD23 0.02 0.01 -0.24 -0.04 0.89 0.64 1hcmB1 VAL 551 H 0.04 0.47 -0.10 -0.55 8.24 8.11 1hcmB1 VAL 551 HA 0.07 0.17 0.61 -0.75 4.13 4.22 1hcmB1 VAL 551 HB 0.05 -0.07 0.02 -0.04 2.12 2.09 1hcmB1 VAL 551 HG13 0.07 0.02 -0.15 -0.04 0.97 0.87 1hcmB1 VAL 551 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 1hcmB1 THR 552 H 0.13 0.25 0.09 -0.55 8.28 8.20 1hcmB1 THR 552 HA 0.31 0.12 0.37 -0.75 4.39 4.43 1hcmB1 THR 552 HB 0.44 0.05 0.10 -0.04 4.32 4.86 1hcmB1 THR 552 HG23 0.22 0.11 -0.06 -0.04 1.22 1.45 1hcmB1 PRO 553 HA -0.02 0.32 0.51 -0.51 4.44 4.74 1hcmB1 PRO 553 HB2 0.03 0.02 -0.16 -0.04 2.28 2.13 1hcmB1 PRO 553 HB3 0.04 -0.04 -0.17 -0.04 2.02 1.81 1hcmB1 PRO 553 HG2 0.09 0.02 -0.00 -0.04 2.03 2.10 1hcmB1 PRO 553 HG3 0.07 0.00 -0.09 -0.04 2.03 1.96 1hcmB1 PRO 553 HD2 0.17 -0.00 0.18 -0.04 3.68 3.99 1hcmB1 PRO 553 HD3 0.09 0.21 -0.36 -0.04 3.65 3.55 1hcmB1 THR 554 H -0.14 0.46 0.23 -0.55 8.28 8.29 1hcmB1 THR 554 HA -0.33 0.20 0.96 -0.75 4.39 4.47 1hcmB1 THR 554 HB -0.46 -0.03 0.13 -0.04 4.32 3.92 1hcmB1 THR 554 HG23 -1.52 0.03 -0.16 -0.04 1.22 -0.48 1hcmB1 GLY 555 H -0.15 0.16 0.22 -0.55 8.43 8.12 1hcmB1 GLY 555 HA2 -0.33 0.06 0.49 -0.51 4.01 3.72 1hcmB1 GLY 555 HA3 -0.08 0.05 0.41 -0.51 4.01 3.87 1hcmB1 LYS 556 H -0.67 0.24 0.24 -0.55 8.42 7.68 1hcmB1 LYS 556 HA -0.16 0.21 0.96 -0.75 4.32 4.58 1hcmB1 LYS 556 HB2 -0.21 0.06 0.07 -0.04 1.87 1.74 1hcmB1 LYS 556 HB3 0.05 -0.08 -0.09 -0.04 1.79 1.63 1hcmB1 LYS 556 HG2 0.08 -0.07 -0.19 -0.04 1.46 1.24 1hcmB1 LYS 556 HG3 -0.07 0.21 -0.32 -0.04 1.46 1.24 1hcmB1 LYS 556 HD2 0.30 -0.10 -0.20 -0.04 1.69 1.64 1hcmB1 LYS 556 HD3 0.13 0.01 -0.26 -0.04 1.68 1.51 1hcmB1 LYS 556 HE2 -0.06 -0.08 -0.09 -0.04 2.99 2.72 1hcmB1 LYS 556 HE3 0.05 -0.17 -0.45 -0.04 2.99 2.38 1hcmB1 PHE 557 H -0.02 0.49 0.17 -0.55 8.34 8.42 1hcmB1 PHE 557 HA -0.16 0.16 0.88 -0.75 4.62 4.75 1hcmB1 PHE 557 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.05 1hcmB1 PHE 557 HB3 -0.08 0.02 -0.03 -0.04 3.06 2.93 1hcmB1 PHE 557 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.18 1hcmB1 PHE 557 HE2 -0.12 -0.02 0.03 -0.04 7.38 7.23 1hcmB1 PHE 557 HZ -0.16 -0.02 0.05 -0.04 7.32 7.16 1hcmB1 ASN 558 H -0.29 0.20 0.09 -0.55 8.53 7.98 1hcmB1 ASN 558 HA -0.82 0.24 0.62 -0.75 4.76 4.05 1hcmB1 ASN 558 HB2 -1.14 0.15 0.08 -0.04 2.88 1.93 1hcmB1 ASN 558 HB3 -0.29 -0.01 0.18 -0.04 2.79 2.63 1hcmB1 ASN 558 HD21 -0.13 -0.11 0.20 -0.04 7.03 6.94 1hcmB1 ASN 558 HD22 -0.78 0.13 -0.06 -0.04 7.74 6.99 1hcmB1 VAL 559 H -0.14 0.69 0.27 -0.55 8.24 8.52 1hcmB1 VAL 559 HA 0.01 0.03 0.34 -0.75 4.13 3.76 1hcmB1 VAL 559 HB 0.05 -0.06 0.25 -0.04 2.12 2.32 1hcmB1 VAL 559 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.90 1hcmB1 VAL 559 HG23 0.06 0.06 0.03 -0.04 0.95 1.05 1hcmB1 TYR 560 H 0.11 0.44 0.09 -0.55 8.29 8.38 1hcmB1 TYR 560 HA 0.03 0.08 0.47 -0.75 4.56 4.39 1hcmB1 TYR 560 HB2 0.02 0.04 0.23 -0.04 3.06 3.31 1hcmB1 TYR 560 HB3 0.01 -0.06 0.16 -0.04 2.98 3.05 1hcmB1 TYR 560 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.08 1hcmB1 TYR 560 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1hcmB1 ASN 561 H 0.10 0.11 -0.12 -0.55 8.53 8.06 1hcmB1 ASN 561 HA 0.06 0.06 0.56 -0.75 4.76 4.69 1hcmB1 ASN 561 HB2 0.06 -0.01 0.12 -0.04 2.88 3.02 1hcmB1 ASN 561 HB3 0.15 0.20 0.21 -0.04 2.79 3.31 1hcmB1 ASN 561 HD21 0.22 0.27 -0.26 -0.04 7.03 7.22 1hcmB1 ASN 561 HD22 0.10 0.15 -0.06 -0.04 7.74 7.89 1hcmB1 THR 562 H 0.02 0.41 -0.32 -0.55 8.28 7.83 1hcmB1 THR 562 HA 0.11 0.10 0.70 -0.75 4.39 4.54 1hcmB1 THR 562 HB 0.03 0.07 0.09 -0.04 4.32 4.46 1hcmB1 THR 562 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 1hcmB1 MET 563 H -0.02 0.56 0.09 -0.55 8.47 8.55 1hcmB1 MET 563 HA 0.01 0.08 0.38 -0.75 4.52 4.23 1hcmB1 MET 563 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.10 1hcmB1 MET 563 HB3 -0.00 -0.06 0.05 -0.04 2.03 1.98 1hcmB1 MET 563 HG2 -0.16 0.09 0.26 -0.04 2.63 2.78 1hcmB1 MET 563 HG3 -0.20 0.02 -0.12 -0.04 2.56 2.22 1hcmB1 MET 563 HE3 0.03 0.07 -0.09 -0.04 2.10 2.07 1hcmB1 THR 564 H -0.13 0.27 -0.30 -0.55 8.28 7.56 1hcmB1 THR 564 HA 0.01 0.20 0.85 -0.75 4.39 4.70 1hcmB1 THR 564 HB -0.09 -0.04 0.11 -0.04 4.32 4.27 1hcmB1 THR 564 HG23 -0.52 -0.00 -0.00 -0.04 1.22 0.66 1hcmB1 ASP 565 H 0.06 0.25 -0.37 -0.55 8.40 7.79 1hcmB1 ASP 565 HA 0.25 0.06 0.37 -0.75 4.63 4.56 1hcmB1 ASP 565 HB2 -0.42 0.14 0.04 -0.04 2.71 2.43 1hcmB1 ASP 565 HB3 -0.13 -0.10 0.25 -0.04 2.70 2.68 1hcmB1 THR 566 H 0.08 0.45 0.05 -0.55 8.28 8.30 1hcmB1 THR 566 HA -0.11 0.12 0.78 -0.75 4.39 4.42 1hcmB1 THR 566 HB 0.06 -0.07 0.24 -0.04 4.32 4.50 1hcmB1 THR 566 HG23 -0.20 -0.01 -0.01 -0.04 1.22 0.96 1hcmB1 TYR 567 H -0.28 0.18 0.14 -0.55 8.29 7.77 1hcmB1 TYR 567 HA 0.06 0.15 0.39 -0.75 4.56 4.40 1hcmB1 TYR 567 HB2 0.15 0.10 0.16 -0.04 3.06 3.43 1hcmB1 TYR 567 HB3 0.12 0.13 0.01 -0.04 2.98 3.20 1hcmB1 TYR 567 HD2 0.18 -0.01 -0.25 -0.04 7.15 7.03 1hcmB1 TYR 567 HE2 0.20 0.03 0.10 -0.04 6.85 7.14