============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. HIS 29 0.900 18.560 23.916 7.275 -99.200 -91.000 PHE 44 1.000 13.118 23.054 -0.137 -99.200 -91.000 HIS 55 0.900 6.158 0.100 4.775 -99.200 -91.000 TRP 64 1.040 19.942 3.078 3.903 -99.200 -91.000 TRP6 64 1.020 18.185 3.617 2.422 -99.200 -91.000 PHE 69 1.000 22.992 -1.470 14.228 -99.200 -91.000 TRP 72 1.040 24.033 5.090 10.430 -99.200 -91.000 TRP6 72 1.020 22.291 3.568 9.960 -99.200 -91.000 PHE 74 1.000 22.502 7.718 4.803 -99.200 -91.000 HIS 75 0.900 26.841 3.910 -1.346 -99.200 -91.000 TRP 82 1.040 19.749 21.288 -5.941 -99.200 -91.000 TRP6 82 1.020 18.626 21.692 -3.908 -99.200 -91.000 HIS 91 0.900 30.812 17.925 -2.375 -99.200 -91.000 PHE 93 1.000 21.063 15.363 1.121 -99.200 -91.000 TYR 95 0.840 24.748 25.732 2.958 -99.200 -91.000 TRP 97 1.040 21.797 16.710 7.099 -99.200 -91.000 TRP6 97 1.020 22.034 14.506 7.904 -99.200 -91.000 TYR 109 0.840 11.865 19.372 14.231 -99.200 -91.000 TYR 112 0.840 14.978 14.834 13.179 -99.200 -91.000 TYR 115 0.840 15.579 15.383 19.149 -99.200 -91.000 HIS 117 0.900 22.430 10.462 20.510 -99.200 -91.000 HIS 142 0.900 27.032 11.615 -7.950 -99.200 -91.000 PHE 144 1.000 25.346 13.641 4.259 -99.200 -91.000 TYR 154 0.840 16.551 5.189 17.434 -99.200 -91.000 PHE 155 1.000 21.495 8.914 11.330 -99.200 -91.000 TYR 156 0.840 16.284 2.607 8.837 -99.200 -91.000 HIS 161 0.900 11.483 16.695 10.931 -99.200 -91.000 PHE 175 1.000 18.257 35.637 -4.795 -99.200 -91.000 TRP 179 1.040 16.284 30.296 1.627 -99.200 -91.000 TRP6 179 1.020 15.681 28.192 0.751 -99.200 -91.000 TYR 191 0.840 4.059 18.234 -7.027 -99.200 -91.000 TRP 196 1.040 3.838 31.908 0.822 -99.200 -91.000 TRP6 196 1.020 5.947 31.797 1.880 -99.200 -91.000 TYR 210 0.840 11.126 13.662 -7.484 -99.200 -91.000 TRP 211 1.040 14.699 11.054 -7.592 -99.200 -91.000 TRP6 211 1.020 13.924 8.826 -7.636 -99.200 -91.000 TYR 223 0.840 0.047 21.577 0.188 -99.200 -91.000 TYR 236 0.840 -14.305 16.933 1.117 -99.200 -91.000 TYR 245 0.840 -4.204 20.590 9.233 -99.200 -91.000 PHE 253 1.000 -15.940 12.863 12.775 -99.200 -91.000 TYR 269 0.840 -1.962 12.233 12.720 -99.200 -91.000 TYR 273 0.840 -5.910 18.827 21.686 -99.200 -91.000 TYR 274 0.840 1.614 18.132 24.706 -99.200 -91.000 TYR 275 0.840 -5.657 21.711 27.089 -99.200 -91.000 PHE 284 1.000 0.631 27.851 35.582 -99.200 -91.000 TYR 315 0.840 -1.703 5.503 29.456 -99.200 -91.000 TYR 317 0.840 5.456 14.574 24.666 -99.200 -91.000 TYR 321 0.840 -1.455 4.904 18.986 -99.200 -91.000 TRP 332 1.040 -2.337 9.792 36.796 -99.200 -91.000 TRP6 332 1.020 -3.573 10.497 34.920 -99.200 -91.000 PHE 333 1.000 -6.272 6.533 31.466 -99.200 -91.000 TRP 335 1.040 -6.600 6.585 41.533 -99.200 -91.000 TRP6 335 1.020 -5.628 8.579 42.346 -99.200 -91.000 PHE 353 1.000 -2.956 28.835 43.897 -99.200 -91.000 PHE 361 1.000 -4.482 28.018 34.575 -99.200 -91.000 TYR 365 0.840 -8.136 29.034 21.384 -99.200 -91.000 HIS 371 0.900 -6.670 22.897 18.235 -99.200 -91.000 TRP 382 1.040 -8.457 21.960 34.379 -99.200 -91.000 TRP6 382 1.020 -6.894 22.941 32.898 -99.200 -91.000 TRP 397 1.040 1.173 26.573 12.719 -99.200 -91.000 TRP6 397 1.020 0.772 24.955 14.377 -99.200 -91.000 PHE 400 1.000 -0.278 27.412 19.794 -99.200 -91.000 HIS 405 0.900 10.095 26.881 20.105 -99.200 -91.000 PHE 409 1.000 3.811 28.372 27.394 -99.200 -91.000 TRP 416 1.040 6.372 15.600 19.158 -99.200 -91.000 TRP6 416 1.020 7.464 17.541 18.379 -99.200 -91.000 TYR 420 0.840 12.891 9.399 15.625 -99.200 -91.000 PHE 426 1.000 4.899 11.588 20.585 -99.200 -91.000 HIS 440 0.900 10.245 27.144 27.744 -99.200 -91.000 TYR 441 0.840 10.284 17.520 32.740 -99.200 -91.000 PHE 446 1.000 12.356 12.883 29.912 -99.200 -91.000 TYR 466 0.840 12.846 4.345 24.397 -99.200 -91.000 TYR 483 0.840 -7.720 14.457 21.444 -99.200 -91.000 TYR 484 0.840 -2.620 8.190 24.184 -99.200 -91.000 TYR 485 0.840 -4.042 15.127 17.536 -99.200 -91.000 TRP 494 1.040 -12.313 14.262 -7.073 -99.200 -91.000 TRP6 494 1.020 -14.563 14.811 -6.635 -99.200 -91.000 TYR 498 0.840 -5.017 9.840 3.196 -99.200 -91.000 TYR 508 0.840 6.864 12.059 0.700 -99.200 -91.000 TYR 513 0.840 -4.448 7.220 -8.419 -99.200 -91.000 HIS 517 0.900 -13.878 14.285 -10.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b5iA1 ALA 1 HA 0.10 -0.17 0.25 -0.75 4.34 3.78 1b5iA1 ALA 1 HB3 0.17 -0.03 -0.23 -0.04 1.41 1.27 1b5iA1 ASP 2 H 0.10 0.14 -0.02 -0.55 8.40 8.07 1b5iA1 ASP 2 HA -0.01 0.21 0.88 -0.75 4.63 4.96 1b5iA1 ASP 2 HB2 0.05 -0.06 0.16 -0.04 2.71 2.83 1b5iA1 ASP 2 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 1b5iA1 VAL 3 H -0.12 0.24 -0.11 -0.55 8.24 7.70 1b5iA1 VAL 3 HA -0.62 0.10 0.58 -0.75 4.13 3.45 1b5iA1 VAL 3 HB -0.20 -0.02 0.06 -0.04 2.12 1.91 1b5iA1 VAL 3 HG13 -0.39 0.02 -0.17 -0.04 0.97 0.38 1b5iA1 VAL 3 HG23 -0.41 0.02 -0.15 -0.04 0.95 0.37 1b5iA1 PRO 4 HA -0.02 -0.02 0.42 -0.51 4.44 4.31 1b5iA1 PRO 4 HB2 0.01 0.00 -0.00 -0.04 2.28 2.26 1b5iA1 PRO 4 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1b5iA1 PRO 4 HG2 0.11 0.00 0.07 -0.04 2.03 2.18 1b5iA1 PRO 4 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 1b5iA1 PRO 4 HD2 -0.17 0.04 0.15 -0.04 3.68 3.66 1b5iA1 PRO 4 HD3 -0.12 0.30 0.32 -0.04 3.65 4.10 1b5iA1 ALA 5 H -0.01 0.05 0.17 -0.55 8.40 8.06 1b5iA1 ALA 5 HA -0.02 0.07 0.37 -0.75 4.34 4.00 1b5iA1 ALA 5 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1b5iA1 GLY 6 H -0.01 0.12 0.12 -0.55 8.43 8.11 1b5iA1 GLY 6 HA2 0.00 -0.05 0.33 -0.51 4.01 3.78 1b5iA1 GLY 6 HA3 0.01 0.09 0.51 -0.51 4.01 4.12 1b5iA1 VAL 7 H -0.01 0.57 -0.42 -0.55 8.24 7.82 1b5iA1 VAL 7 HA 0.04 0.04 0.43 -0.75 4.13 3.88 1b5iA1 VAL 7 HB 0.10 -0.03 0.04 -0.04 2.12 2.18 1b5iA1 VAL 7 HG13 0.03 0.12 -0.03 -0.04 0.97 1.04 1b5iA1 VAL 7 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 1b5iA1 GLN 8 H 0.05 0.13 0.20 -0.55 8.47 8.30 1b5iA1 GLN 8 HA 0.01 0.13 0.72 -0.75 4.36 4.48 1b5iA1 GLN 8 HB2 0.03 -0.04 0.17 -0.04 2.15 2.27 1b5iA1 GLN 8 HB3 0.01 0.04 0.00 -0.04 2.02 2.04 1b5iA1 GLN 8 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1b5iA1 GLN 8 HG3 0.02 0.07 0.04 -0.04 2.39 2.48 1b5iA1 GLN 8 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1b5iA1 GLN 8 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 1b5iA1 LEU 9 H 0.01 0.15 0.12 -0.55 8.37 8.11 1b5iA1 LEU 9 HA 0.09 0.16 0.84 -0.75 4.35 4.69 1b5iA1 LEU 9 HB2 0.02 -0.05 0.08 -0.04 1.64 1.64 1b5iA1 LEU 9 HB3 0.05 0.14 0.05 -0.04 1.64 1.85 1b5iA1 LEU 9 HG -0.02 -0.02 -0.14 -0.04 1.64 1.42 1b5iA1 LEU 9 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1b5iA1 LEU 9 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1b5iA1 ALA 10 H 0.08 0.69 0.14 -0.55 8.40 8.76 1b5iA1 ALA 10 HA -0.04 -0.07 0.46 -0.75 4.34 3.94 1b5iA1 ALA 10 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1b5iA1 ASP 11 H -0.06 0.04 0.15 -0.55 8.40 7.98 1b5iA1 ASP 11 HA -0.02 0.14 0.42 -0.75 4.63 4.41 1b5iA1 ASP 11 HB2 -0.06 -0.08 0.14 -0.04 2.71 2.67 1b5iA1 ASP 11 HB3 -0.03 0.01 -0.06 -0.04 2.70 2.58 1b5iA1 LYS 12 H -0.06 0.02 -0.09 -0.55 8.42 7.73 1b5iA1 LYS 12 HA -0.01 0.17 0.77 -0.75 4.32 4.49 1b5iA1 LYS 12 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.80 1b5iA1 LYS 12 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.80 1b5iA1 LYS 12 HG2 -0.01 -0.02 -0.21 -0.04 1.46 1.18 1b5iA1 LYS 12 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.42 1b5iA1 LYS 12 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1b5iA1 LYS 12 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 1b5iA1 LYS 12 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.87 1b5iA1 LYS 12 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1b5iA1 GLN 13 H 0.02 0.22 0.06 -0.55 8.47 8.22 1b5iA1 GLN 13 HA 0.05 0.17 0.82 -0.75 4.36 4.64 1b5iA1 GLN 13 HB2 0.04 0.03 0.26 -0.04 2.15 2.44 1b5iA1 GLN 13 HB3 0.07 -0.03 0.08 -0.04 2.02 2.10 1b5iA1 GLN 13 HG2 0.03 0.07 -0.38 -0.04 2.40 2.08 1b5iA1 GLN 13 HG3 0.05 0.10 -0.02 -0.04 2.39 2.48 1b5iA1 GLN 13 HE21 0.12 0.38 0.24 -0.04 6.97 7.67 1b5iA1 GLN 13 HE22 0.05 0.47 -0.04 -0.04 7.69 8.13 1b5iA1 THR 14 H 0.03 0.35 -0.03 -0.55 8.28 8.08 1b5iA1 THR 14 HA 0.01 0.24 1.01 -0.75 4.39 4.90 1b5iA1 THR 14 HB -0.01 0.03 0.02 -0.04 4.32 4.32 1b5iA1 THR 14 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.96 1b5iA1 LEU 15 H -0.05 0.58 0.38 -0.55 8.37 8.74 1b5iA1 LEU 15 HA 0.00 0.16 0.92 -0.75 4.35 4.67 1b5iA1 LEU 15 HB2 -0.03 0.04 -0.24 -0.04 1.64 1.36 1b5iA1 LEU 15 HB3 -0.13 -0.05 0.04 -0.04 1.64 1.46 1b5iA1 LEU 15 HG -0.14 -0.02 -0.26 -0.04 1.64 1.18 1b5iA1 LEU 15 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1b5iA1 LEU 15 HD23 -0.13 -0.00 -0.13 -0.04 0.89 0.59 1b5iA1 VAL 16 H -0.04 0.21 0.20 -0.55 8.24 8.07 1b5iA1 VAL 16 HA -0.14 0.17 1.06 -0.75 4.13 4.47 1b5iA1 VAL 16 HB -0.02 -0.01 0.31 -0.04 2.12 2.35 1b5iA1 VAL 16 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1b5iA1 VAL 16 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1b5iA1 ARG 17 H -0.29 0.83 0.37 -0.55 8.46 8.82 1b5iA1 ARG 17 HA -0.11 0.21 1.09 -0.75 4.34 4.77 1b5iA1 ARG 17 HB2 -0.64 -0.02 0.09 -0.04 1.90 1.29 1b5iA1 ARG 17 HB3 -0.14 0.14 -0.05 -0.04 1.80 1.71 1b5iA1 ARG 17 HG2 -0.18 0.05 -0.02 -0.04 1.67 1.48 1b5iA1 ARG 17 HG3 -0.31 -0.10 -0.26 -0.04 1.67 0.96 1b5iA1 ARG 17 HD2 -0.17 -0.01 -0.12 -0.04 3.22 2.87 1b5iA1 ARG 17 HD3 -0.42 -0.03 -0.12 -0.04 3.22 2.61 1b5iA1 ASN 18 H -0.02 0.63 0.26 -0.55 8.53 8.86 1b5iA1 ASN 18 HA -0.01 0.01 0.79 -0.75 4.76 4.79 1b5iA1 ASN 18 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 1b5iA1 ASN 18 HB3 0.05 -0.15 0.14 -0.04 2.79 2.80 1b5iA1 ASN 18 HD21 -0.09 0.58 0.15 -0.04 7.03 7.62 1b5iA1 ASN 18 HD22 0.01 -0.06 0.06 -0.04 7.74 7.71 1b5iA1 ASN 19 H -0.06 0.46 0.28 -0.55 8.53 8.66 1b5iA1 ASN 19 HA 0.08 0.23 0.85 -0.75 4.76 5.16 1b5iA1 ASN 19 HB2 0.20 -0.03 -0.09 -0.04 2.88 2.92 1b5iA1 ASN 19 HB3 -0.06 0.08 0.04 -0.04 2.79 2.80 1b5iA1 ASN 19 HD21 -0.22 0.46 0.16 -0.04 7.03 7.38 1b5iA1 ASN 19 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.50 1b5iA1 GLY 20 H -0.34 0.04 -0.04 -0.55 8.43 7.54 1b5iA1 GLY 20 HA2 -0.58 0.09 0.29 -0.51 4.01 3.30 1b5iA1 GLY 20 HA3 -1.41 0.09 0.27 -0.51 4.01 2.45 1b5iA1 SER 21 H -0.35 0.56 -0.39 -0.55 8.46 7.73 1b5iA1 SER 21 HA -0.12 0.16 0.24 -0.75 4.49 4.01 1b5iA1 SER 21 HB2 0.02 -0.09 0.14 -0.04 3.95 3.98 1b5iA1 SER 21 HB3 -0.19 0.10 0.08 -0.04 3.93 3.88 1b5iA1 GLU 22 H 0.04 0.09 0.15 -0.55 8.60 8.34 1b5iA1 GLU 22 HA 0.08 0.06 0.52 -0.75 4.29 4.20 1b5iA1 GLU 22 HB2 0.09 -0.01 0.17 -0.04 2.09 2.29 1b5iA1 GLU 22 HB3 0.13 -0.06 0.14 -0.04 1.99 2.16 1b5iA1 GLU 22 HG2 0.13 -0.00 0.02 -0.04 2.34 2.45 1b5iA1 GLU 22 HG3 0.21 0.28 -0.14 -0.04 2.34 2.65 1b5iA1 VAL 23 H 0.09 0.11 0.07 -0.55 8.24 7.96 1b5iA1 VAL 23 HA 0.17 0.01 0.28 -0.75 4.13 3.84 1b5iA1 VAL 23 HB -0.01 0.01 0.03 -0.04 2.12 2.11 1b5iA1 VAL 23 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.66 1b5iA1 VAL 23 HG23 -0.11 0.00 -0.18 -0.04 0.95 0.62 1b5iA1 GLN 24 H 0.20 0.05 0.17 -0.55 8.47 8.34 1b5iA1 GLN 24 HA 0.12 0.03 0.49 -0.75 4.36 4.24 1b5iA1 GLN 24 HB2 0.08 -0.10 0.19 -0.04 2.15 2.28 1b5iA1 GLN 24 HB3 0.05 0.20 0.02 -0.04 2.02 2.25 1b5iA1 GLN 24 HG2 -0.05 0.05 0.11 -0.04 2.40 2.48 1b5iA1 GLN 24 HG3 0.01 -0.12 0.09 -0.04 2.39 2.34 1b5iA1 GLN 24 HE21 -0.02 0.05 -0.05 -0.04 6.97 6.90 1b5iA1 GLN 24 HE22 -0.09 0.06 0.02 -0.04 7.69 7.64 1b5iA1 SER 25 H 0.07 0.16 -0.05 -0.55 8.46 8.09 1b5iA1 SER 25 HA 0.24 0.11 0.39 -0.75 4.49 4.48 1b5iA1 SER 25 HB2 0.08 0.26 -0.24 -0.04 3.95 4.00 1b5iA1 SER 25 HB3 0.04 0.05 -0.29 -0.04 3.93 3.69 1b5iA1 LEU 26 H -0.03 0.18 0.06 -0.55 8.37 8.04 1b5iA1 LEU 26 HA -0.18 0.20 0.78 -0.75 4.35 4.40 1b5iA1 LEU 26 HB2 -0.28 0.02 0.01 -0.04 1.64 1.34 1b5iA1 LEU 26 HB3 -0.19 0.05 0.09 -0.04 1.64 1.55 1b5iA1 LEU 26 HG -1.31 -0.08 -0.17 -0.04 1.64 0.04 1b5iA1 LEU 26 HD13 -0.65 0.04 -0.05 -0.04 0.93 0.22 1b5iA1 LEU 26 HD23 -0.55 0.03 -0.09 -0.04 0.89 0.23 1b5iA1 ASP 27 H -0.07 0.02 -0.13 -0.55 8.40 7.67 1b5iA1 ASP 27 HA -0.01 0.22 0.58 -0.75 4.63 4.66 1b5iA1 ASP 27 HB2 -0.03 0.00 0.03 -0.04 2.71 2.66 1b5iA1 ASP 27 HB3 0.08 -0.01 0.07 -0.04 2.70 2.80 1b5iA1 PRO 28 HA -0.10 0.01 0.19 -0.51 4.44 4.02 1b5iA1 PRO 28 HB2 -0.34 0.11 -0.15 -0.04 2.28 1.86 1b5iA1 PRO 28 HB3 -0.18 0.16 -0.02 -0.04 2.02 1.93 1b5iA1 PRO 28 HG2 -0.77 0.12 -0.08 -0.04 2.03 1.26 1b5iA1 PRO 28 HG3 -0.63 0.03 0.02 -0.04 2.03 1.40 1b5iA1 PRO 28 HD2 -0.06 0.03 0.14 -0.04 3.68 3.75 1b5iA1 PRO 28 HD3 -0.31 0.39 0.34 -0.04 3.65 4.03 1b5iA1 HIS 29 H -0.07 0.05 -0.44 -0.55 8.41 7.40 1b5iA1 HIS 29 HA 0.01 0.16 0.65 -0.75 4.63 4.69 1b5iA1 HIS 29 HB2 0.06 -0.04 -0.09 -0.04 3.26 3.16 1b5iA1 HIS 29 HB3 0.02 0.06 0.03 -0.04 3.20 3.26 1b5iA1 HIS 29 HD2 -0.03 0.13 -0.20 -0.04 6.97 6.83 1b5iA1 HIS 29 HE1 -0.10 -0.09 0.07 -0.04 7.75 7.57 1b5iA1 LYS 30 H 0.08 0.56 -0.31 -0.55 8.42 8.20 1b5iA1 LYS 30 HA 0.07 0.30 0.88 -0.75 4.32 4.82 1b5iA1 LYS 30 HB2 0.07 -0.10 -0.04 -0.04 1.87 1.75 1b5iA1 LYS 30 HB3 0.06 0.03 0.12 -0.04 1.79 1.96 1b5iA1 LYS 30 HG2 0.15 -0.16 -0.30 -0.04 1.46 1.11 1b5iA1 LYS 30 HG3 0.12 -0.08 -0.06 -0.04 1.46 1.41 1b5iA1 LYS 30 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.69 1b5iA1 LYS 30 HD3 0.08 0.24 -0.17 -0.04 1.68 1.79 1b5iA1 LYS 30 HE2 0.16 -0.08 -0.11 -0.04 2.99 2.91 1b5iA1 LYS 30 HE3 0.14 -0.12 -0.05 -0.04 2.99 2.92 1b5iA1 ILE 31 H 0.07 0.26 -0.28 -0.55 8.25 7.75 1b5iA1 ILE 31 HA 0.06 0.15 0.93 -0.75 4.18 4.57 1b5iA1 ILE 31 HB 0.02 -0.22 0.01 -0.04 1.89 1.67 1b5iA1 ILE 31 HG12 -0.03 0.11 -0.15 -0.04 1.49 1.38 1b5iA1 ILE 31 HG13 -0.06 0.01 -0.24 -0.04 1.21 0.89 1b5iA1 ILE 31 HG23 0.00 0.04 -0.32 -0.04 0.93 0.62 1b5iA1 ILE 31 HD13 -0.11 -0.01 -0.26 -0.04 0.88 0.46 1b5iA1 GLU 32 H 0.12 -0.08 0.17 -0.55 8.60 8.27 1b5iA1 GLU 32 HA 0.42 0.20 0.54 -0.75 4.29 4.69 1b5iA1 GLU 32 HB2 0.35 0.06 0.08 -0.04 2.09 2.53 1b5iA1 GLU 32 HB3 0.24 0.08 -0.35 -0.04 1.99 1.92 1b5iA1 GLU 32 HG2 0.06 -0.14 -0.05 -0.04 2.34 2.17 1b5iA1 GLU 32 HG3 0.13 -0.02 -0.17 -0.04 2.34 2.24 1b5iA1 GLY 33 H 0.17 -0.09 0.17 -0.55 8.43 8.13 1b5iA1 GLY 33 HA2 0.24 0.36 0.89 -0.51 4.01 4.99 1b5iA1 GLY 33 HA3 0.55 -0.03 0.34 -0.51 4.01 4.36 1b5iA1 VAL 34 H 0.20 0.20 0.16 -0.55 8.24 8.25 1b5iA1 VAL 34 HA -0.02 0.16 0.50 -0.75 4.13 4.01 1b5iA1 VAL 34 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 1b5iA1 VAL 34 HG13 0.05 0.03 -0.11 -0.04 0.97 0.89 1b5iA1 VAL 34 HG23 -0.06 0.04 0.02 -0.04 0.95 0.90 1b5iA1 PRO 35 HA -0.08 0.14 0.44 -0.51 4.44 4.42 1b5iA1 PRO 35 HB2 -0.10 -0.11 -0.04 -0.04 2.28 1.99 1b5iA1 PRO 35 HB3 -0.28 0.28 0.12 -0.04 2.02 2.10 1b5iA1 PRO 35 HG2 -1.07 -0.01 0.00 -0.04 2.03 0.91 1b5iA1 PRO 35 HG3 -0.53 0.13 0.06 -0.04 2.03 1.64 1b5iA1 PRO 35 HD2 0.13 -0.04 0.03 -0.04 3.68 3.76 1b5iA1 PRO 35 HD3 -0.13 0.11 0.17 -0.04 3.65 3.75 1b5iA1 GLU 36 H 0.10 0.03 -0.41 -0.55 8.60 7.77 1b5iA1 GLU 36 HA -0.08 0.06 0.35 -0.75 4.29 3.87 1b5iA1 GLU 36 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 1b5iA1 GLU 36 HB3 -0.02 0.13 -0.01 -0.04 1.99 2.05 1b5iA1 GLU 36 HG2 0.10 0.06 0.15 -0.04 2.34 2.61 1b5iA1 GLU 36 HG3 0.07 -0.01 0.15 -0.04 2.34 2.51 1b5iA1 SER 37 H -0.06 0.48 -0.12 -0.55 8.46 8.21 1b5iA1 SER 37 HA -0.17 0.00 0.41 -0.75 4.49 3.98 1b5iA1 SER 37 HB2 -0.12 0.06 0.12 -0.04 3.95 3.96 1b5iA1 SER 37 HB3 -0.21 0.03 0.04 -0.04 3.93 3.75 1b5iA1 ASN 38 H -0.13 0.51 -0.21 -0.55 8.53 8.15 1b5iA1 ASN 38 HA -0.16 0.10 0.39 -0.75 4.76 4.33 1b5iA1 ASN 38 HB2 -0.19 0.09 0.15 -0.04 2.88 2.89 1b5iA1 ASN 38 HB3 -0.12 -0.05 -0.06 -0.04 2.79 2.52 1b5iA1 ASN 38 HD21 0.13 -0.06 -0.08 -0.04 7.03 6.98 1b5iA1 ASN 38 HD22 0.12 -0.05 -0.01 -0.04 7.74 7.75 1b5iA1 VAL 39 H -0.36 0.33 -0.19 -0.55 8.24 7.48 1b5iA1 VAL 39 HA -0.68 0.05 0.56 -0.75 4.13 3.31 1b5iA1 VAL 39 HB -0.35 0.10 0.10 -0.04 2.12 1.94 1b5iA1 VAL 39 HG13 -0.36 -0.02 -0.11 -0.04 0.97 0.44 1b5iA1 VAL 39 HG23 -0.75 0.01 0.01 -0.04 0.95 0.18 1b5iA1 SER 40 H -0.18 0.54 -0.01 -0.55 8.46 8.26 1b5iA1 SER 40 HA 0.04 -0.03 0.38 -0.75 4.49 4.13 1b5iA1 SER 40 HB2 -0.09 0.08 0.07 -0.04 3.95 3.97 1b5iA1 SER 40 HB3 -0.11 0.08 0.08 -0.04 3.93 3.94 1b5iA1 ARG 41 H -0.16 0.54 -0.23 -0.55 8.46 8.06 1b5iA1 ARG 41 HA -0.01 0.15 0.43 -0.75 4.34 4.15 1b5iA1 ARG 41 HB2 -0.34 0.12 0.09 -0.04 1.90 1.74 1b5iA1 ARG 41 HB3 -0.68 -0.07 0.03 -0.04 1.80 1.04 1b5iA1 ARG 41 HG2 -0.16 0.01 0.05 -0.04 1.67 1.53 1b5iA1 ARG 41 HG3 -0.23 0.10 0.07 -0.04 1.67 1.58 1b5iA1 ARG 41 HD2 -1.02 -0.02 -0.14 -0.04 3.22 2.00 1b5iA1 ARG 41 HD3 -0.25 -0.05 -0.06 -0.04 3.22 2.83 1b5iA1 ASP 42 H -0.10 0.35 -0.32 -0.55 8.40 7.78 1b5iA1 ASP 42 HA 0.11 -0.01 0.64 -0.75 4.63 4.62 1b5iA1 ASP 42 HB2 -0.08 0.20 0.10 -0.04 2.71 2.89 1b5iA1 ASP 42 HB3 0.02 -0.07 -0.05 -0.04 2.70 2.56 1b5iA1 LEU 43 H -0.09 0.35 -0.18 -0.55 8.37 7.91 1b5iA1 LEU 43 HA -0.19 0.24 0.77 -0.75 4.35 4.42 1b5iA1 LEU 43 HB2 -0.28 0.08 0.08 -0.04 1.64 1.47 1b5iA1 LEU 43 HB3 -0.79 -0.07 -0.04 -0.04 1.64 0.70 1b5iA1 LEU 43 HG -0.17 0.14 -0.11 -0.04 1.64 1.45 1b5iA1 LEU 43 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 1b5iA1 LEU 43 HD23 -0.11 -0.01 -0.39 -0.04 0.89 0.33 1b5iA1 PHE 44 H 0.06 0.81 0.22 -0.55 8.34 8.87 1b5iA1 PHE 44 HA 0.05 -0.09 0.99 -0.75 4.62 4.81 1b5iA1 PHE 44 HB2 0.03 0.03 0.10 -0.04 3.15 3.28 1b5iA1 PHE 44 HB3 0.07 0.07 0.00 -0.04 3.06 3.17 1b5iA1 PHE 44 HD2 0.17 -0.00 0.09 -0.04 7.28 7.50 1b5iA1 PHE 44 HE2 0.27 0.11 0.12 -0.04 7.38 7.84 1b5iA1 PHE 44 HZ 0.28 -0.05 0.01 -0.04 7.32 7.52 1b5iA1 GLU 45 H 0.11 0.13 0.02 -0.55 8.60 8.31 1b5iA1 GLU 45 HA 0.18 0.23 1.00 -0.75 4.29 4.96 1b5iA1 GLU 45 HB2 0.15 -0.02 -0.15 -0.04 2.09 2.02 1b5iA1 GLU 45 HB3 0.18 0.04 -0.03 -0.04 1.99 2.14 1b5iA1 GLU 45 HG2 0.25 0.11 -0.32 -0.04 2.34 2.34 1b5iA1 GLU 45 HG3 0.23 0.01 -0.11 -0.04 2.34 2.43 1b5iA1 GLY 46 H 0.18 0.23 0.05 -0.55 8.43 8.35 1b5iA1 GLY 46 HA2 0.42 0.10 0.50 -0.51 4.01 4.53 1b5iA1 GLY 46 HA3 0.24 0.18 0.29 -0.51 4.01 4.21 1b5iA1 LEU 47 H 0.06 0.28 0.16 -0.55 8.37 8.31 1b5iA1 LEU 47 HA -0.28 -0.09 0.46 -0.75 4.35 3.68 1b5iA1 LEU 47 HB2 -0.39 0.07 0.10 -0.04 1.64 1.38 1b5iA1 LEU 47 HB3 -0.65 -0.04 -0.04 -0.04 1.64 0.87 1b5iA1 LEU 47 HG -0.62 0.09 0.09 -0.04 1.64 1.15 1b5iA1 LEU 47 HD13 -0.74 0.00 -0.03 -0.04 0.93 0.12 1b5iA1 LEU 47 HD23 -1.16 -0.03 -0.05 -0.04 0.89 -0.39 1b5iA1 LEU 48 H -0.08 0.28 -0.08 -0.55 8.37 7.95 1b5iA1 LEU 48 HA 0.01 0.14 0.88 -0.75 4.35 4.63 1b5iA1 LEU 48 HB2 -0.12 -0.10 -0.17 -0.04 1.64 1.20 1b5iA1 LEU 48 HB3 0.01 0.07 -0.05 -0.04 1.64 1.63 1b5iA1 LEU 48 HG -0.43 0.11 -0.24 -0.04 1.64 1.04 1b5iA1 LEU 48 HD13 -0.89 -0.02 -0.37 -0.04 0.93 -0.40 1b5iA1 LEU 48 HD23 -0.21 0.01 -0.19 -0.04 0.89 0.45 1b5iA1 ILE 49 H 0.12 0.66 0.05 -0.55 8.25 8.54 1b5iA1 ILE 49 HA 0.16 0.18 0.78 -0.75 4.18 4.55 1b5iA1 ILE 49 HB -0.33 0.04 0.04 -0.04 1.89 1.60 1b5iA1 ILE 49 HG12 0.12 0.12 -0.35 -0.04 1.49 1.33 1b5iA1 ILE 49 HG13 -0.02 -0.04 -0.47 -0.04 1.21 0.64 1b5iA1 ILE 49 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.79 1b5iA1 ILE 49 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 1b5iA1 SER 50 H 0.34 0.16 0.07 -0.55 8.46 8.48 1b5iA1 SER 50 HA 0.16 0.18 0.48 -0.75 4.49 4.55 1b5iA1 SER 50 HB2 0.40 0.09 0.06 -0.04 3.95 4.46 1b5iA1 SER 50 HB3 0.16 -0.08 -0.08 -0.04 3.93 3.89 1b5iA1 ASP 51 H 0.14 0.46 0.05 -0.55 8.40 8.50 1b5iA1 ASP 51 HA 0.05 0.23 0.47 -0.75 4.63 4.62 1b5iA1 ASP 51 HB2 0.12 -0.02 0.15 -0.04 2.71 2.91 1b5iA1 ASP 51 HB3 0.15 0.15 0.03 -0.04 2.70 3.00 1b5iA1 VAL 52 H 0.08 0.20 0.13 -0.55 8.24 8.10 1b5iA1 VAL 52 HA 0.09 0.16 0.20 -0.75 4.13 3.82 1b5iA1 VAL 52 HB 0.03 -0.00 0.14 -0.04 2.12 2.25 1b5iA1 VAL 52 HG13 0.09 0.03 0.11 -0.04 0.97 1.16 1b5iA1 VAL 52 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.95 1b5iA1 GLU 53 H -0.00 0.02 -0.41 -0.55 8.60 7.65 1b5iA1 GLU 53 HA -0.09 0.09 0.67 -0.75 4.29 4.21 1b5iA1 GLU 53 HB2 -0.19 -0.04 -0.02 -0.04 2.09 1.80 1b5iA1 GLU 53 HB3 -0.15 0.08 0.05 -0.04 1.99 1.93 1b5iA1 GLU 53 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.20 1b5iA1 GLU 53 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.10 1b5iA1 GLY 54 H -0.02 0.60 -0.29 -0.55 8.43 8.17 1b5iA1 GLY 54 HA2 0.04 0.06 0.22 -0.51 4.01 3.81 1b5iA1 GLY 54 HA3 -0.05 0.08 0.61 -0.51 4.01 4.14 1b5iA1 HIS 55 H -0.23 -0.05 -0.22 -0.55 8.41 7.37 1b5iA1 HIS 55 HA 0.13 0.15 0.59 -0.75 4.63 4.74 1b5iA1 HIS 55 HB2 0.13 -0.04 -0.02 -0.04 3.26 3.29 1b5iA1 HIS 55 HB3 0.15 0.10 0.03 -0.04 3.20 3.44 1b5iA1 HIS 55 HD2 0.10 0.04 -0.05 -0.04 6.97 7.02 1b5iA1 HIS 55 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 1b5iA1 PRO 56 HA 0.20 0.13 0.35 -0.51 4.44 4.60 1b5iA1 PRO 56 HB2 0.49 -0.03 -0.03 -0.04 2.28 2.67 1b5iA1 PRO 56 HB3 0.22 0.07 -0.04 -0.04 2.02 2.22 1b5iA1 PRO 56 HG2 0.19 -0.05 0.05 -0.04 2.03 2.18 1b5iA1 PRO 56 HG3 0.14 0.09 0.09 -0.04 2.03 2.31 1b5iA1 PRO 56 HD2 0.34 0.05 0.19 -0.04 3.68 4.22 1b5iA1 PRO 56 HD3 0.23 0.17 0.29 -0.04 3.65 4.30 1b5iA1 SER 57 H 0.21 0.63 0.35 -0.55 8.46 9.10 1b5iA1 SER 57 HA 0.39 0.09 0.66 -0.75 4.49 4.87 1b5iA1 SER 57 HB2 0.18 0.00 -0.11 -0.04 3.95 3.98 1b5iA1 SER 57 HB3 0.22 -0.01 0.12 -0.04 3.93 4.21 1b5iA1 PRO 58 HA 0.48 0.06 0.50 -0.51 4.44 4.97 1b5iA1 PRO 58 HB2 0.20 -0.04 0.10 -0.04 2.28 2.51 1b5iA1 PRO 58 HB3 0.21 0.15 0.20 -0.04 2.02 2.54 1b5iA1 PRO 58 HG2 0.12 -0.00 0.12 -0.04 2.03 2.23 1b5iA1 PRO 58 HG3 0.22 0.04 0.07 -0.04 2.03 2.32 1b5iA1 PRO 58 HD2 0.22 0.08 0.19 -0.04 3.68 4.12 1b5iA1 PRO 58 HD3 0.31 0.08 0.20 -0.04 3.65 4.20 1b5iA1 GLY 59 H 0.15 0.41 0.22 -0.55 8.43 8.66 1b5iA1 GLY 59 HA2 0.30 0.14 0.68 -0.51 4.01 4.62 1b5iA1 GLY 59 HA3 0.16 -0.02 -0.09 -0.51 4.01 3.55 1b5iA1 VAL 60 H 0.11 0.71 0.16 -0.55 8.24 8.67 1b5iA1 VAL 60 HA -0.10 0.04 0.41 -0.75 4.13 3.73 1b5iA1 VAL 60 HB 0.02 -0.06 -0.03 -0.04 2.12 2.00 1b5iA1 VAL 60 HG13 0.05 -0.05 -0.07 -0.04 0.97 0.86 1b5iA1 VAL 60 HG23 0.19 0.04 -0.03 -0.04 0.95 1.11 1b5iA1 ALA 61 H -0.03 0.41 0.07 -0.55 8.40 8.31 1b5iA1 ALA 61 HA 0.08 0.05 0.52 -0.75 4.34 4.23 1b5iA1 ALA 61 HB3 0.21 0.01 -0.02 -0.04 1.41 1.58 1b5iA1 GLU 62 H 0.07 0.48 0.43 -0.55 8.60 9.03 1b5iA1 GLU 62 HA 0.03 0.21 0.76 -0.75 4.29 4.53 1b5iA1 GLU 62 HB2 -0.07 -0.03 0.10 -0.04 2.09 2.05 1b5iA1 GLU 62 HB3 -0.19 0.01 0.10 -0.04 1.99 1.87 1b5iA1 GLU 62 HG2 -0.02 0.12 0.04 -0.04 2.34 2.45 1b5iA1 GLU 62 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.18 1b5iA1 LYS 63 H 0.26 0.33 0.19 -0.55 8.42 8.64 1b5iA1 LYS 63 HA -0.35 0.13 0.49 -0.75 4.32 3.84 1b5iA1 LYS 63 HB2 -0.21 0.01 0.17 -0.04 1.87 1.80 1b5iA1 LYS 63 HB3 -0.08 0.08 -0.35 -0.04 1.79 1.40 1b5iA1 LYS 63 HG2 0.10 -0.08 -0.04 -0.04 1.46 1.41 1b5iA1 LYS 63 HG3 -0.05 0.00 -0.10 -0.04 1.46 1.27 1b5iA1 LYS 63 HD2 -0.11 -0.02 -0.06 -0.04 1.69 1.46 1b5iA1 LYS 63 HD3 -0.20 -0.02 -0.05 -0.04 1.68 1.37 1b5iA1 LYS 63 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.78 1b5iA1 LYS 63 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.83 1b5iA1 TRP 64 H -0.51 0.31 0.22 -0.55 7.97 7.45 1b5iA1 TRP 64 HA -0.02 0.23 0.84 -0.75 4.62 4.91 1b5iA1 TRP 64 HB2 -0.41 0.03 0.03 -0.04 3.23 2.84 1b5iA1 TRP 64 HB3 0.08 -0.01 -0.07 -0.04 3.23 3.19 1b5iA1 TRP 64 HD1 0.23 -0.03 -0.29 -0.04 7.22 7.09 1b5iA1 TRP 64 HE1 -0.11 -0.01 -0.11 -0.04 10.20 9.92 1b5iA1 TRP 64 HE3 0.22 -0.05 -0.54 -0.04 7.59 7.18 1b5iA1 TRP 64 HZ2 0.05 0.03 -0.18 -0.04 7.44 7.29 1b5iA1 TRP 64 HZ3 0.11 0.20 -0.27 -0.04 7.13 7.13 1b5iA1 TRP 64 HH2 0.12 -0.01 -0.34 -0.04 7.19 6.92 1b5iA1 GLU 65 H -0.01 0.51 0.40 -0.55 8.60 8.95 1b5iA1 GLU 65 HA -0.07 0.21 0.92 -0.75 4.29 4.60 1b5iA1 GLU 65 HB2 -0.08 -0.04 -0.02 -0.04 2.09 1.92 1b5iA1 GLU 65 HB3 -0.13 0.00 0.14 -0.04 1.99 1.96 1b5iA1 GLU 65 HG2 -0.06 -0.00 -0.02 -0.04 2.34 2.22 1b5iA1 GLU 65 HG3 -0.08 0.12 -0.06 -0.04 2.34 2.28 1b5iA1 ASN 66 H -0.31 0.26 0.25 -0.55 8.53 8.19 1b5iA1 ASN 66 HA -0.65 0.43 1.20 -0.75 4.76 4.97 1b5iA1 ASN 66 HB2 -1.80 -0.02 -0.09 -0.04 2.88 0.92 1b5iA1 ASN 66 HB3 -2.18 0.04 -0.16 -0.04 2.79 0.45 1b5iA1 ASN 66 HD21 -0.21 0.03 -0.00 -0.04 7.03 6.81 1b5iA1 ASN 66 HD22 -0.37 0.02 -0.03 -0.04 7.74 7.32 1b5iA1 LYS 67 H -0.48 0.59 0.29 -0.55 8.42 8.27 1b5iA1 LYS 67 HA -0.29 0.16 0.93 -0.75 4.32 4.36 1b5iA1 LYS 67 HB2 -0.18 0.05 0.01 -0.04 1.87 1.71 1b5iA1 LYS 67 HB3 -0.20 0.01 0.25 -0.04 1.79 1.80 1b5iA1 LYS 67 HG2 -0.11 0.03 -0.00 -0.04 1.46 1.34 1b5iA1 LYS 67 HG3 -0.14 -0.01 -0.16 -0.04 1.46 1.11 1b5iA1 LYS 67 HD2 -0.12 0.02 -0.01 -0.04 1.69 1.54 1b5iA1 LYS 67 HD3 -0.19 -0.08 0.11 -0.04 1.68 1.48 1b5iA1 LYS 67 HE2 -0.14 0.00 0.02 -0.04 2.99 2.83 1b5iA1 LYS 67 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 1b5iA1 ASP 68 H -0.39 0.24 0.13 -0.55 8.40 7.83 1b5iA1 ASP 68 HA -0.39 0.07 0.30 -0.75 4.63 3.87 1b5iA1 ASP 68 HB2 -0.12 0.14 -0.02 -0.04 2.71 2.67 1b5iA1 ASP 68 HB3 -0.07 0.06 0.19 -0.04 2.70 2.84 1b5iA1 PHE 69 H -0.70 0.04 -0.45 -0.55 8.34 6.68 1b5iA1 PHE 69 HA -0.27 0.00 0.09 -0.75 4.62 3.69 1b5iA1 PHE 69 HB2 0.10 0.15 0.15 -0.04 3.15 3.50 1b5iA1 PHE 69 HB3 0.34 -0.02 -0.18 -0.04 3.06 3.16 1b5iA1 PHE 69 HD2 0.12 0.09 -0.13 -0.04 7.28 7.31 1b5iA1 PHE 69 HE2 0.08 0.03 -0.03 -0.04 7.38 7.42 1b5iA1 PHE 69 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 1b5iA1 LYS 70 H -0.17 0.31 -0.24 -0.55 8.42 7.77 1b5iA1 LYS 70 HA 0.16 0.27 0.90 -0.75 4.32 4.90 1b5iA1 LYS 70 HB2 -0.03 0.01 0.01 -0.04 1.87 1.81 1b5iA1 LYS 70 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 1b5iA1 LYS 70 HG2 0.06 0.04 -0.67 -0.04 1.46 0.85 1b5iA1 LYS 70 HG3 0.06 0.12 -0.35 -0.04 1.46 1.25 1b5iA1 LYS 70 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.56 1b5iA1 LYS 70 HD3 -0.00 -0.06 -0.07 -0.04 1.68 1.50 1b5iA1 LYS 70 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.82 1b5iA1 LYS 70 HE3 0.01 0.09 -0.30 -0.04 2.99 2.76 1b5iA1 VAL 71 H -0.21 0.23 0.23 -0.55 8.24 7.94 1b5iA1 VAL 71 HA 0.03 0.39 1.18 -0.75 4.13 4.97 1b5iA1 VAL 71 HB -0.13 -0.12 0.20 -0.04 2.12 2.03 1b5iA1 VAL 71 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 1b5iA1 VAL 71 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.82 1b5iA1 TRP 72 H 0.26 0.84 0.33 -0.55 7.97 8.86 1b5iA1 TRP 72 HA -0.11 0.22 1.12 -0.75 4.62 5.10 1b5iA1 TRP 72 HB2 0.24 0.01 0.13 -0.04 3.23 3.57 1b5iA1 TRP 72 HB3 -0.10 0.01 -0.03 -0.04 3.23 3.06 1b5iA1 TRP 72 HD1 -0.16 0.15 -0.41 -0.04 7.22 6.76 1b5iA1 TRP 72 HE1 0.03 0.36 -0.39 -0.04 10.20 10.16 1b5iA1 TRP 72 HE3 0.13 0.05 -0.17 -0.04 7.59 7.56 1b5iA1 TRP 72 HZ2 0.40 0.16 -0.04 -0.04 7.44 7.92 1b5iA1 TRP 72 HZ3 0.38 0.03 -0.13 -0.04 7.13 7.38 1b5iA1 TRP 72 HH2 0.53 0.13 -0.03 -0.04 7.19 7.78 1b5iA1 THR 73 H -0.20 0.66 0.35 -0.55 8.28 8.54 1b5iA1 THR 73 HA -0.13 0.23 1.05 -0.75 4.39 4.79 1b5iA1 THR 73 HB -0.14 -0.07 0.13 -0.04 4.32 4.20 1b5iA1 THR 73 HG23 -0.24 -0.00 -0.17 -0.04 1.22 0.77 1b5iA1 PHE 74 H 0.07 0.89 0.38 -0.55 8.34 9.12 1b5iA1 PHE 74 HA 0.13 0.20 1.06 -0.75 4.62 5.26 1b5iA1 PHE 74 HB2 0.05 -0.04 0.20 -0.04 3.15 3.33 1b5iA1 PHE 74 HB3 0.01 0.01 -0.01 -0.04 3.06 3.03 1b5iA1 PHE 74 HD2 0.05 0.11 -0.10 -0.04 7.28 7.29 1b5iA1 PHE 74 HE2 -0.13 0.01 -0.14 -0.04 7.38 7.08 1b5iA1 PHE 74 HZ 0.08 -0.01 -0.15 -0.04 7.32 7.20 1b5iA1 HIS 75 H 0.19 0.76 0.37 -0.55 8.41 9.18 1b5iA1 HIS 75 HA 0.10 0.19 0.95 -0.75 4.63 5.12 1b5iA1 HIS 75 HB2 0.06 -0.05 0.24 -0.04 3.26 3.47 1b5iA1 HIS 75 HB3 0.03 0.03 0.08 -0.04 3.20 3.29 1b5iA1 HIS 75 HD2 0.02 -0.00 -0.33 -0.04 6.97 6.62 1b5iA1 HIS 75 HE1 -0.00 -0.02 -0.11 -0.04 7.75 7.57 1b5iA1 LEU 76 H 0.13 0.57 0.23 -0.55 8.37 8.75 1b5iA1 LEU 76 HA 0.02 0.12 0.65 -0.75 4.35 4.37 1b5iA1 LEU 76 HB2 0.14 -0.06 0.10 -0.04 1.64 1.79 1b5iA1 LEU 76 HB3 0.03 0.12 -0.04 -0.04 1.64 1.72 1b5iA1 LEU 76 HG 0.06 -0.01 -0.24 -0.04 1.64 1.40 1b5iA1 LEU 76 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.66 1b5iA1 LEU 76 HD23 -0.13 -0.03 -0.33 -0.04 0.89 0.36 1b5iA1 ARG 77 H -0.16 0.67 0.39 -0.55 8.46 8.80 1b5iA1 ARG 77 HA -0.16 -0.02 0.48 -0.75 4.34 3.88 1b5iA1 ARG 77 HB2 -0.34 -0.08 0.12 -0.04 1.90 1.55 1b5iA1 ARG 77 HB3 -0.41 0.08 0.16 -0.04 1.80 1.59 1b5iA1 ARG 77 HG2 -0.41 0.14 0.23 -0.04 1.67 1.58 1b5iA1 ARG 77 HG3 -0.39 -0.21 -0.07 -0.04 1.67 0.96 1b5iA1 ARG 77 HD2 -2.13 -0.04 -0.03 -0.04 3.22 0.98 1b5iA1 ARG 77 HD3 -1.51 -0.05 -0.05 -0.04 3.22 1.57 1b5iA1 GLU 78 H -0.19 0.09 0.22 -0.55 8.60 8.19 1b5iA1 GLU 78 HA -0.44 0.13 0.49 -0.75 4.29 3.72 1b5iA1 GLU 78 HB2 -0.15 -0.02 0.16 -0.04 2.09 2.04 1b5iA1 GLU 78 HB3 -0.20 0.01 0.11 -0.04 1.99 1.87 1b5iA1 GLU 78 HG2 -0.68 0.06 0.07 -0.04 2.34 1.74 1b5iA1 GLU 78 HG3 -0.22 -0.02 0.14 -0.04 2.34 2.20 1b5iA1 ASN 79 H -0.11 0.00 -0.18 -0.55 8.53 7.70 1b5iA1 ASN 79 HA 0.01 0.21 0.62 -0.75 4.76 4.85 1b5iA1 ASN 79 HB2 0.05 0.08 0.14 -0.04 2.88 3.11 1b5iA1 ASN 79 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.72 1b5iA1 ASN 79 HD21 0.17 0.04 0.01 -0.04 7.03 7.22 1b5iA1 ASN 79 HD22 0.08 0.02 0.05 -0.04 7.74 7.85 1b5iA1 ALA 80 H -0.07 0.33 -0.33 -0.55 8.40 7.78 1b5iA1 ALA 80 HA 0.11 -0.01 0.54 -0.75 4.34 4.23 1b5iA1 ALA 80 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1b5iA1 LYS 81 H 0.11 0.22 0.30 -0.55 8.42 8.50 1b5iA1 LYS 81 HA 0.08 0.04 0.88 -0.75 4.32 4.56 1b5iA1 LYS 81 HB2 0.11 0.19 -0.00 -0.04 1.87 2.13 1b5iA1 LYS 81 HB3 0.15 -0.00 -0.12 -0.04 1.79 1.77 1b5iA1 LYS 81 HG2 0.12 -0.01 -0.30 -0.04 1.46 1.23 1b5iA1 LYS 81 HG3 0.09 0.03 -0.54 -0.04 1.46 1.00 1b5iA1 LYS 81 HD2 0.08 0.10 -0.02 -0.04 1.69 1.82 1b5iA1 LYS 81 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1b5iA1 LYS 81 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.00 1b5iA1 LYS 81 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.94 1b5iA1 TRP 82 H 0.35 0.66 0.12 -0.55 7.97 8.55 1b5iA1 TRP 82 HA 0.11 0.20 0.61 -0.75 4.62 4.78 1b5iA1 TRP 82 HB2 0.07 -0.08 -0.02 -0.04 3.23 3.17 1b5iA1 TRP 82 HB3 0.08 -0.13 0.00 -0.04 3.23 3.15 1b5iA1 TRP 82 HD1 0.07 0.23 -0.45 -0.04 7.22 7.02 1b5iA1 TRP 82 HE1 0.03 -0.06 -0.01 -0.04 10.20 10.11 1b5iA1 TRP 82 HE3 0.14 -0.03 -0.53 -0.04 7.59 7.13 1b5iA1 TRP 82 HZ2 -0.06 -0.05 -0.20 -0.04 7.44 7.09 1b5iA1 TRP 82 HZ3 0.40 0.12 -0.06 -0.04 7.13 7.54 1b5iA1 TRP 82 HH2 0.04 0.05 -0.70 -0.04 7.19 6.54 1b5iA1 SER 83 H 0.37 0.33 0.32 -0.55 8.46 8.93 1b5iA1 SER 83 HA 0.14 0.06 0.24 -0.75 4.49 4.17 1b5iA1 SER 83 HB2 0.10 0.05 0.13 -0.04 3.95 4.18 1b5iA1 SER 83 HB3 0.11 0.12 0.16 -0.04 3.93 4.28 1b5iA1 ASP 84 H 0.23 -0.00 -0.29 -0.55 8.40 7.79 1b5iA1 ASP 84 HA 0.09 0.23 0.78 -0.75 4.63 4.99 1b5iA1 ASP 84 HB2 0.07 0.04 0.16 -0.04 2.71 2.93 1b5iA1 ASP 84 HB3 0.08 0.06 0.07 -0.04 2.70 2.87 1b5iA1 GLY 85 H 0.17 0.51 -0.33 -0.55 8.43 8.24 1b5iA1 GLY 85 HA2 0.12 0.09 0.26 -0.51 4.01 3.97 1b5iA1 GLY 85 HA3 0.10 0.08 0.42 -0.51 4.01 4.10 1b5iA1 THR 86 H 0.20 -0.06 -0.37 -0.55 8.28 7.50 1b5iA1 THR 86 HA 0.14 0.16 0.55 -0.75 4.39 4.49 1b5iA1 THR 86 HB 0.13 0.04 0.07 -0.04 4.32 4.52 1b5iA1 THR 86 HG23 0.07 0.01 -0.07 -0.04 1.22 1.18 1b5iA1 PRO 87 HA 0.16 0.29 0.54 -0.51 4.44 4.91 1b5iA1 PRO 87 HB2 0.18 -0.13 -0.08 -0.04 2.28 2.20 1b5iA1 PRO 87 HB3 0.17 0.18 0.11 -0.04 2.02 2.44 1b5iA1 PRO 87 HG2 0.12 -0.05 0.09 -0.04 2.03 2.15 1b5iA1 PRO 87 HG3 0.12 0.12 0.11 -0.04 2.03 2.35 1b5iA1 PRO 87 HD2 0.14 0.00 0.20 -0.04 3.68 3.98 1b5iA1 PRO 87 HD3 0.12 0.16 0.27 -0.04 3.65 4.17 1b5iA1 VAL 88 H 0.07 0.73 0.14 -0.55 8.24 8.63 1b5iA1 VAL 88 HA 0.16 0.02 0.63 -0.75 4.13 4.18 1b5iA1 VAL 88 HB -0.05 0.04 0.02 -0.04 2.12 2.09 1b5iA1 VAL 88 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.76 1b5iA1 VAL 88 HG23 -0.77 -0.01 -0.28 -0.04 0.95 -0.15 1b5iA1 THR 89 H 0.23 0.05 0.15 -0.55 8.28 8.17 1b5iA1 THR 89 HA 0.12 0.47 1.11 -0.75 4.39 5.34 1b5iA1 THR 89 HB 0.04 0.04 0.29 -0.04 4.32 4.66 1b5iA1 THR 89 HG23 0.15 0.07 -0.18 -0.04 1.22 1.22 1b5iA1 ALA 90 H -0.07 0.63 0.24 -0.55 8.40 8.66 1b5iA1 ALA 90 HA 0.04 0.09 0.23 -0.75 4.34 3.95 1b5iA1 ALA 90 HB3 0.00 0.03 -0.07 -0.04 1.41 1.32 1b5iA1 HIS 91 H -0.17 0.14 -0.19 -0.55 8.41 7.64 1b5iA1 HIS 91 HA 0.11 0.08 0.45 -0.75 4.63 4.51 1b5iA1 HIS 91 HB2 0.06 0.02 0.02 -0.04 3.26 3.32 1b5iA1 HIS 91 HB3 0.05 0.05 0.05 -0.04 3.20 3.30 1b5iA1 HIS 91 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 1b5iA1 HIS 91 HE1 0.03 0.11 -0.09 -0.04 7.75 7.75 1b5iA1 ASP 92 H 0.15 0.26 -0.28 -0.55 8.40 7.98 1b5iA1 ASP 92 HA 0.13 0.03 0.49 -0.75 4.63 4.53 1b5iA1 ASP 92 HB2 0.07 0.20 0.14 -0.04 2.71 3.08 1b5iA1 ASP 92 HB3 0.17 0.04 -0.01 -0.04 2.70 2.85 1b5iA1 PHE 93 H 0.03 0.24 -0.22 -0.55 8.34 7.84 1b5iA1 PHE 93 HA -0.29 0.10 0.43 -0.75 4.62 4.10 1b5iA1 PHE 93 HB2 -1.36 0.04 0.09 -0.04 3.15 1.88 1b5iA1 PHE 93 HB3 -2.27 0.01 -0.04 -0.04 3.06 0.72 1b5iA1 PHE 93 HD2 -0.39 0.07 -0.06 -0.04 7.28 6.86 1b5iA1 PHE 93 HE2 -0.07 0.04 -0.03 -0.04 7.38 7.28 1b5iA1 PHE 93 HZ -0.08 0.17 -0.08 -0.04 7.32 7.29 1b5iA1 VAL 94 H 0.09 0.42 -0.15 -0.55 8.24 8.05 1b5iA1 VAL 94 HA 0.28 0.05 0.30 -0.75 4.13 4.00 1b5iA1 VAL 94 HB 0.21 0.01 0.15 -0.04 2.12 2.45 1b5iA1 VAL 94 HG13 0.17 0.02 -0.14 -0.04 0.97 0.97 1b5iA1 VAL 94 HG23 0.27 0.01 -0.16 -0.04 0.95 1.02 1b5iA1 TYR 95 H 0.24 0.57 -0.08 -0.55 8.29 8.47 1b5iA1 TYR 95 HA 0.07 0.01 0.36 -0.75 4.56 4.25 1b5iA1 TYR 95 HB2 0.03 -0.04 0.11 -0.04 3.06 3.13 1b5iA1 TYR 95 HB3 0.03 0.10 0.17 -0.04 2.98 3.24 1b5iA1 TYR 95 HD2 -0.01 0.07 -0.03 -0.04 7.15 7.13 1b5iA1 TYR 95 HE2 -0.10 0.01 -0.13 -0.04 6.85 6.59 1b5iA1 SER 96 H 0.16 0.55 -0.21 -0.55 8.46 8.41 1b5iA1 SER 96 HA -0.02 -0.02 0.53 -0.75 4.49 4.24 1b5iA1 SER 96 HB2 0.14 0.05 0.14 -0.04 3.95 4.24 1b5iA1 SER 96 HB3 0.29 0.18 0.04 -0.04 3.93 4.39 1b5iA1 TRP 97 H 0.38 0.71 -0.03 -0.55 7.97 8.47 1b5iA1 TRP 97 HA 0.01 0.08 0.43 -0.75 4.62 4.38 1b5iA1 TRP 97 HB2 0.23 0.06 0.03 -0.04 3.23 3.51 1b5iA1 TRP 97 HB3 0.14 -0.07 -0.01 -0.04 3.23 3.25 1b5iA1 TRP 97 HD1 0.12 -0.08 -0.22 -0.04 7.22 7.00 1b5iA1 TRP 97 HE1 0.23 0.40 -0.04 -0.04 10.20 10.75 1b5iA1 TRP 97 HE3 0.25 -0.01 -0.10 -0.04 7.59 7.69 1b5iA1 TRP 97 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 1b5iA1 TRP 97 HZ3 0.36 -0.02 -0.09 -0.04 7.13 7.34 1b5iA1 TRP 97 HH2 0.08 -0.03 -0.08 -0.04 7.19 7.11 1b5iA1 GLN 98 H 0.14 0.50 -0.30 -0.55 8.47 8.27 1b5iA1 GLN 98 HA 0.07 0.05 0.50 -0.75 4.36 4.23 1b5iA1 GLN 98 HB2 -0.02 0.13 0.11 -0.04 2.15 2.33 1b5iA1 GLN 98 HB3 0.01 -0.17 -0.13 -0.04 2.02 1.69 1b5iA1 GLN 98 HG2 0.09 0.16 -0.04 -0.04 2.40 2.57 1b5iA1 GLN 98 HG3 0.14 0.12 0.04 -0.04 2.39 2.64 1b5iA1 GLN 98 HE21 0.10 -0.08 -0.01 -0.04 6.97 6.94 1b5iA1 GLN 98 HE22 0.10 0.15 0.02 -0.04 7.69 7.91 1b5iA1 ARG 99 H -0.22 0.54 -0.11 -0.55 8.46 8.12 1b5iA1 ARG 99 HA -0.17 -0.05 0.44 -0.75 4.34 3.82 1b5iA1 ARG 99 HB2 -0.55 -0.03 0.10 -0.04 1.90 1.38 1b5iA1 ARG 99 HB3 -0.21 0.13 0.16 -0.04 1.80 1.84 1b5iA1 ARG 99 HG2 0.05 0.04 -0.22 -0.04 1.67 1.49 1b5iA1 ARG 99 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.53 1b5iA1 ARG 99 HD2 -0.13 -0.04 -0.05 -0.04 3.22 2.96 1b5iA1 ARG 99 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 1b5iA1 LEU 100 H -0.36 0.56 -0.15 -0.55 8.37 7.87 1b5iA1 LEU 100 HA -0.48 0.01 0.41 -0.75 4.35 3.53 1b5iA1 LEU 100 HB2 -0.66 0.08 0.07 -0.04 1.64 1.09 1b5iA1 LEU 100 HB3 -0.21 0.07 0.13 -0.04 1.64 1.58 1b5iA1 LEU 100 HG -0.14 -0.02 -0.27 -0.04 1.64 1.16 1b5iA1 LEU 100 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.67 1b5iA1 LEU 100 HD23 -0.20 0.06 -0.14 -0.04 0.89 0.57 1b5iA1 ALA 101 H -0.08 0.40 -0.27 -0.55 8.40 7.90 1b5iA1 ALA 101 HA -0.06 0.00 0.42 -0.75 4.34 3.94 1b5iA1 ALA 101 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1b5iA1 ASP 102 H -0.07 0.37 -0.25 -0.55 8.40 7.90 1b5iA1 ASP 102 HA -0.02 0.05 0.43 -0.75 4.63 4.34 1b5iA1 ASP 102 HB2 -0.04 0.10 0.16 -0.04 2.71 2.89 1b5iA1 ASP 102 HB3 -0.05 0.12 0.20 -0.04 2.70 2.92 1b5iA1 PRO 103 HA -0.02 0.06 0.36 -0.51 4.44 4.32 1b5iA1 PRO 103 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.30 1b5iA1 PRO 103 HB3 -0.01 0.15 0.22 -0.04 2.02 2.34 1b5iA1 PRO 103 HG2 -0.00 -0.09 0.15 -0.04 2.03 2.05 1b5iA1 PRO 103 HG3 -0.01 0.24 0.19 -0.04 2.03 2.42 1b5iA1 PRO 103 HD2 -0.01 -0.07 0.27 -0.04 3.68 3.83 1b5iA1 PRO 103 HD3 -0.02 0.35 0.25 -0.04 3.65 4.19 1b5iA1 ASN 104 H -0.01 0.06 -0.24 -0.55 8.53 7.80 1b5iA1 ASN 104 HA 0.00 0.09 0.41 -0.75 4.76 4.51 1b5iA1 ASN 104 HB2 0.00 -0.03 0.03 -0.04 2.88 2.84 1b5iA1 ASN 104 HB3 0.01 0.00 0.04 -0.04 2.79 2.80 1b5iA1 ASN 104 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1b5iA1 ASN 104 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1b5iA1 THR 105 H -0.01 0.50 -0.23 -0.55 8.28 7.99 1b5iA1 THR 105 HA 0.03 -0.01 0.48 -0.75 4.39 4.14 1b5iA1 THR 105 HB -0.04 0.12 0.03 -0.04 4.32 4.39 1b5iA1 THR 105 HG23 0.05 -0.04 -0.09 -0.04 1.22 1.10 1b5iA1 ALA 106 H -0.01 0.28 -0.30 -0.55 8.40 7.82 1b5iA1 ALA 106 HA -0.03 0.01 0.31 -0.75 4.34 3.88 1b5iA1 ALA 106 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 1b5iA1 SER 107 H -0.03 0.10 -0.16 -0.55 8.46 7.83 1b5iA1 SER 107 HA 0.02 0.28 0.59 -0.75 4.49 4.63 1b5iA1 SER 107 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 1b5iA1 SER 107 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.91 1b5iA1 PRO 108 HA -0.17 0.17 0.38 -0.51 4.44 4.31 1b5iA1 PRO 108 HB2 0.03 -0.02 -0.22 -0.04 2.28 2.02 1b5iA1 PRO 108 HB3 -0.18 0.05 -0.01 -0.04 2.02 1.84 1b5iA1 PRO 108 HG2 0.18 0.18 -0.29 -0.04 2.03 2.06 1b5iA1 PRO 108 HG3 0.04 -0.05 -0.35 -0.04 2.03 1.63 1b5iA1 PRO 108 HD2 0.06 0.23 0.19 -0.04 3.68 4.12 1b5iA1 PRO 108 HD3 -0.03 0.23 0.18 -0.04 3.65 3.99 1b5iA1 TYR 109 H 0.14 0.20 -0.40 -0.55 8.29 7.68 1b5iA1 TYR 109 HA 0.01 0.16 0.83 -0.75 4.56 4.81 1b5iA1 TYR 109 HB2 0.01 0.13 0.05 -0.04 3.06 3.22 1b5iA1 TYR 109 HB3 -0.06 -0.07 0.13 -0.04 2.98 2.94 1b5iA1 TYR 109 HD2 -0.06 0.05 0.02 -0.04 7.15 7.12 1b5iA1 TYR 109 HE2 0.02 0.00 0.04 -0.04 6.85 6.87 1b5iA1 ALA 110 H -0.03 0.56 -0.35 -0.55 8.40 8.02 1b5iA1 ALA 110 HA -0.06 0.17 0.28 -0.75 4.34 3.97 1b5iA1 ALA 110 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 1b5iA1 SER 111 H -0.15 0.16 -0.28 -0.55 8.46 7.65 1b5iA1 SER 111 HA -0.22 0.08 0.29 -0.75 4.49 3.89 1b5iA1 SER 111 HB2 -0.25 0.05 0.03 -0.04 3.95 3.74 1b5iA1 SER 111 HB3 -0.28 0.02 0.08 -0.04 3.93 3.71 1b5iA1 TYR 112 H -0.11 0.62 -0.53 -0.55 8.29 7.72 1b5iA1 TYR 112 HA -0.64 0.00 0.36 -0.75 4.56 3.53 1b5iA1 TYR 112 HB2 0.12 0.09 0.09 -0.04 3.06 3.32 1b5iA1 TYR 112 HB3 -0.15 0.08 -0.05 -0.04 2.98 2.82 1b5iA1 TYR 112 HD2 0.05 0.01 -0.10 -0.04 7.15 7.06 1b5iA1 TYR 112 HE2 0.04 0.06 -0.06 -0.04 6.85 6.84 1b5iA1 LEU 113 H -0.16 0.51 -0.21 -0.55 8.37 7.97 1b5iA1 LEU 113 HA -0.17 0.05 0.44 -0.75 4.35 3.92 1b5iA1 LEU 113 HB2 -0.09 0.16 0.07 -0.04 1.64 1.73 1b5iA1 LEU 113 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 1b5iA1 LEU 113 HG -0.16 0.01 -0.06 -0.04 1.64 1.38 1b5iA1 LEU 113 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 1b5iA1 LEU 113 HD23 -0.35 -0.01 -0.09 -0.04 0.89 0.40 1b5iA1 GLN 114 H -0.26 0.24 -0.34 -0.55 8.47 7.56 1b5iA1 GLN 114 HA -0.16 0.02 0.48 -0.75 4.36 3.95 1b5iA1 GLN 114 HB2 -0.15 0.15 0.07 -0.04 2.15 2.18 1b5iA1 GLN 114 HB3 -0.07 -0.03 -0.04 -0.04 2.02 1.84 1b5iA1 GLN 114 HG2 -0.06 -0.08 -0.10 -0.04 2.40 2.11 1b5iA1 GLN 114 HG3 -0.12 0.02 -0.04 -0.04 2.39 2.21 1b5iA1 GLN 114 HE21 -0.00 0.06 -0.06 -0.04 6.97 6.93 1b5iA1 GLN 114 HE22 -0.01 -0.10 -0.07 -0.04 7.69 7.47 1b5iA1 TYR 115 H -0.43 0.55 -0.08 -0.55 8.29 7.78 1b5iA1 TYR 115 HA -0.16 0.01 0.38 -0.75 4.56 4.03 1b5iA1 TYR 115 HB2 -0.31 0.14 0.01 -0.04 3.06 2.86 1b5iA1 TYR 115 HB3 -0.00 -0.08 -0.06 -0.04 2.98 2.80 1b5iA1 TYR 115 HD2 0.02 -0.03 -0.09 -0.04 7.15 7.00 1b5iA1 TYR 115 HE2 0.09 0.02 -0.11 -0.04 6.85 6.80 1b5iA1 GLY 116 H -0.18 0.36 -0.35 -0.55 8.43 7.71 1b5iA1 GLY 116 HA2 0.08 0.07 0.57 -0.51 4.01 4.22 1b5iA1 GLY 116 HA3 0.11 -0.01 0.22 -0.51 4.01 3.82 1b5iA1 HIS 117 H -0.34 0.25 -0.57 -0.55 8.41 7.20 1b5iA1 HIS 117 HA 0.01 0.02 0.35 -0.75 4.63 4.26 1b5iA1 HIS 117 HB2 -0.03 0.16 0.04 -0.04 3.26 3.40 1b5iA1 HIS 117 HB3 -0.00 -0.20 0.17 -0.04 3.20 3.13 1b5iA1 HIS 117 HD2 0.02 0.03 -0.33 -0.04 6.97 6.64 1b5iA1 HIS 117 HE1 0.06 -0.10 -0.04 -0.04 7.75 7.63 1b5iA1 ILE 118 H -0.01 0.39 -0.04 -0.55 8.25 8.05 1b5iA1 ILE 118 HA 0.02 0.14 0.53 -0.75 4.18 4.12 1b5iA1 ILE 118 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 1b5iA1 ILE 118 HG12 0.38 -0.02 -0.06 -0.04 1.49 1.75 1b5iA1 ILE 118 HG13 0.18 0.03 -0.07 -0.04 1.21 1.31 1b5iA1 ILE 118 HG23 0.16 0.05 -0.07 -0.04 0.93 1.02 1b5iA1 ILE 118 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.85 1b5iA1 ALA 119 H 0.04 0.79 0.51 -0.55 8.40 9.20 1b5iA1 ALA 119 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 1b5iA1 ALA 119 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 1b5iA1 ASN 120 H 0.03 0.12 0.17 -0.55 8.53 8.31 1b5iA1 ASN 120 HA 0.03 -0.05 0.31 -0.75 4.76 4.29 1b5iA1 ASN 120 HB2 0.03 0.31 -0.12 -0.04 2.88 3.06 1b5iA1 ASN 120 HB3 0.03 -0.08 0.03 -0.04 2.79 2.73 1b5iA1 ASN 120 HD21 0.02 -0.08 -0.07 -0.04 7.03 6.87 1b5iA1 ASN 120 HD22 0.03 0.64 -0.06 -0.04 7.74 8.30 1b5iA1 ILE 121 H 0.03 0.44 -0.33 -0.55 8.25 7.83 1b5iA1 ILE 121 HA 0.01 0.10 0.24 -0.75 4.18 3.78 1b5iA1 ILE 121 HB 0.01 0.10 -0.07 -0.04 1.89 1.88 1b5iA1 ILE 121 HG12 -0.07 -0.14 -0.31 -0.04 1.49 0.94 1b5iA1 ILE 121 HG13 -0.04 -0.03 -0.27 -0.04 1.21 0.83 1b5iA1 ILE 121 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.77 1b5iA1 ILE 121 HD13 -0.03 0.04 0.00 -0.04 0.88 0.85 1b5iA1 ASP 122 H 0.02 0.11 -0.15 -0.55 8.40 7.83 1b5iA1 ASP 122 HA -0.00 0.10 0.40 -0.75 4.63 4.38 1b5iA1 ASP 122 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 1b5iA1 ASP 122 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1b5iA1 ASP 123 H 0.01 0.09 -0.26 -0.55 8.40 7.70 1b5iA1 ASP 123 HA 0.01 0.04 0.28 -0.75 4.63 4.21 1b5iA1 ASP 123 HB2 0.01 0.11 0.01 -0.04 2.71 2.81 1b5iA1 ASP 123 HB3 0.01 -0.02 -0.14 -0.04 2.70 2.51 1b5iA1 ILE 124 H 0.01 0.37 -0.30 -0.55 8.25 7.77 1b5iA1 ILE 124 HA 0.01 0.24 0.53 -0.75 4.18 4.20 1b5iA1 ILE 124 HB 0.01 0.06 0.09 -0.04 1.89 2.00 1b5iA1 ILE 124 HG12 0.02 0.07 -0.42 -0.04 1.49 1.12 1b5iA1 ILE 124 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 1b5iA1 ILE 124 HG23 0.00 0.02 -0.26 -0.04 0.93 0.65 1b5iA1 ILE 124 HD13 0.03 -0.03 -0.29 -0.04 0.88 0.55 1b5iA1 ILE 125 H -0.01 0.57 0.03 -0.55 8.25 8.30 1b5iA1 ILE 125 HA -0.02 0.13 0.52 -0.75 4.18 4.06 1b5iA1 ILE 125 HB -0.02 -0.00 0.15 -0.04 1.89 1.98 1b5iA1 ILE 125 HG12 -0.04 0.08 0.06 -0.04 1.49 1.55 1b5iA1 ILE 125 HG13 -0.03 0.04 0.09 -0.04 1.21 1.27 1b5iA1 ILE 125 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1b5iA1 ILE 125 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 1b5iA1 ALA 126 H -0.00 0.47 -0.20 -0.55 8.40 8.13 1b5iA1 ALA 126 HA -0.00 0.09 0.55 -0.75 4.34 4.23 1b5iA1 ALA 126 HB3 0.00 -0.04 0.09 -0.04 1.41 1.43 1b5iA1 GLY 127 H -0.00 0.48 -0.52 -0.55 8.43 7.84 1b5iA1 GLY 127 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 1b5iA1 GLY 127 HA3 0.00 0.05 0.49 -0.51 4.01 4.04 1b5iA1 LYS 128 H 0.00 0.25 -0.25 -0.55 8.42 7.87 1b5iA1 LYS 128 HA 0.01 0.07 0.47 -0.75 4.32 4.11 1b5iA1 LYS 128 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1b5iA1 LYS 128 HB3 0.01 -0.07 0.00 -0.04 1.79 1.69 1b5iA1 LYS 128 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.38 1b5iA1 LYS 128 HG3 0.00 0.11 -0.13 -0.04 1.46 1.40 1b5iA1 LYS 128 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 1b5iA1 LYS 128 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 1b5iA1 LYS 128 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1b5iA1 LYS 128 HE3 0.00 0.07 -0.02 -0.04 2.99 3.01 1b5iA1 LYS 129 H 0.01 0.42 -0.12 -0.55 8.42 8.17 1b5iA1 LYS 129 HA 0.01 0.21 0.85 -0.75 4.32 4.64 1b5iA1 LYS 129 HB2 0.02 -0.04 -0.17 -0.04 1.87 1.64 1b5iA1 LYS 129 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 1b5iA1 LYS 129 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 1b5iA1 LYS 129 HG3 0.01 -0.11 -0.26 -0.04 1.46 1.06 1b5iA1 LYS 129 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.60 1b5iA1 LYS 129 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1b5iA1 LYS 129 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1b5iA1 LYS 129 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1b5iA1 PRO 130 HA 0.01 0.14 0.59 -0.51 4.44 4.67 1b5iA1 PRO 130 HB2 0.02 -0.10 0.04 -0.04 2.28 2.20 1b5iA1 PRO 130 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1b5iA1 PRO 130 HG2 0.02 -0.07 -0.00 -0.04 2.03 1.94 1b5iA1 PRO 130 HG3 0.02 0.08 0.04 -0.04 2.03 2.12 1b5iA1 PRO 130 HD2 0.02 0.09 0.19 -0.04 3.68 3.93 1b5iA1 PRO 130 HD3 0.01 0.22 0.12 -0.04 3.65 3.96 1b5iA1 ALA 131 H 0.01 0.17 0.15 -0.55 8.40 8.19 1b5iA1 ALA 131 HA 0.02 0.12 0.26 -0.75 4.34 3.99 1b5iA1 ALA 131 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1b5iA1 THR 132 H 0.03 0.02 -0.32 -0.55 8.28 7.46 1b5iA1 THR 132 HA 0.06 0.11 0.43 -0.75 4.39 4.23 1b5iA1 THR 132 HB 0.04 0.03 0.05 -0.04 4.32 4.41 1b5iA1 THR 132 HG23 0.05 -0.01 0.00 -0.04 1.22 1.22 1b5iA1 ASP 133 H 0.03 0.51 -0.41 -0.55 8.40 7.99 1b5iA1 ASP 133 HA 0.03 0.08 0.52 -0.75 4.63 4.51 1b5iA1 ASP 133 HB2 0.03 0.18 -0.02 -0.04 2.71 2.86 1b5iA1 ASP 133 HB3 0.03 -0.07 0.02 -0.04 2.70 2.63 1b5iA1 LEU 134 H 0.06 0.38 -0.35 -0.55 8.37 7.91 1b5iA1 LEU 134 HA 0.06 0.09 0.27 -0.75 4.35 4.02 1b5iA1 LEU 134 HB2 0.08 0.07 0.09 -0.04 1.64 1.84 1b5iA1 LEU 134 HB3 0.12 -0.02 0.02 -0.04 1.64 1.72 1b5iA1 LEU 134 HG 0.17 -0.06 -0.24 -0.04 1.64 1.47 1b5iA1 LEU 134 HD13 0.08 0.02 -0.09 -0.04 0.93 0.91 1b5iA1 LEU 134 HD23 0.26 0.00 -0.23 -0.04 0.89 0.89 1b5iA1 GLY 135 H 0.07 0.39 0.14 -0.55 8.43 8.49 1b5iA1 GLY 135 HA2 0.03 0.12 0.37 -0.51 4.01 4.02 1b5iA1 GLY 135 HA3 0.04 -0.05 0.54 -0.51 4.01 4.04 1b5iA1 VAL 136 H 0.05 0.81 0.09 -0.55 8.24 8.65 1b5iA1 VAL 136 HA -0.16 0.24 1.04 -0.75 4.13 4.49 1b5iA1 VAL 136 HB -0.17 -0.06 -0.05 -0.04 2.12 1.80 1b5iA1 VAL 136 HG13 0.27 -0.02 -0.22 -0.04 0.97 0.96 1b5iA1 VAL 136 HG23 0.19 0.00 -0.13 -0.04 0.95 0.98 1b5iA1 LYS 137 H -0.28 0.51 0.32 -0.55 8.42 8.42 1b5iA1 LYS 137 HA 0.04 0.13 0.64 -0.75 4.32 4.38 1b5iA1 LYS 137 HB2 0.02 0.01 0.06 -0.04 1.87 1.93 1b5iA1 LYS 137 HB3 0.00 0.15 -0.16 -0.04 1.79 1.74 1b5iA1 LYS 137 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.29 1b5iA1 LYS 137 HG3 -0.03 -0.08 -0.26 -0.04 1.46 1.05 1b5iA1 LYS 137 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.47 1b5iA1 LYS 137 HD3 0.00 0.02 -0.09 -0.04 1.68 1.57 1b5iA1 LYS 137 HE2 0.00 0.08 -0.10 -0.04 2.99 2.93 1b5iA1 LYS 137 HE3 -0.01 -0.01 -0.15 -0.04 2.99 2.77 1b5iA1 ALA 138 H 0.08 0.20 0.13 -0.55 8.40 8.26 1b5iA1 ALA 138 HA 0.04 0.21 1.03 -0.75 4.34 4.86 1b5iA1 ALA 138 HB3 -0.21 0.04 -0.03 -0.04 1.41 1.17 1b5iA1 LEU 139 H -0.00 0.54 0.25 -0.55 8.37 8.61 1b5iA1 LEU 139 HA 0.02 0.11 0.55 -0.75 4.35 4.27 1b5iA1 LEU 139 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1b5iA1 LEU 139 HB3 0.01 -0.00 0.03 -0.04 1.64 1.64 1b5iA1 LEU 139 HG -0.03 0.02 -0.10 -0.04 1.64 1.50 1b5iA1 LEU 139 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1b5iA1 LEU 139 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1b5iA1 ASP 140 H -0.02 0.29 0.14 -0.55 8.40 8.26 1b5iA1 ASP 140 HA 0.04 0.19 0.27 -0.75 4.63 4.38 1b5iA1 ASP 140 HB2 0.02 -0.07 0.23 -0.04 2.71 2.84 1b5iA1 ASP 140 HB3 0.03 0.25 0.14 -0.04 2.70 3.09 1b5iA1 ASP 141 H -0.07 0.24 0.16 -0.55 8.40 8.18 1b5iA1 ASP 141 HA -0.18 -0.01 0.43 -0.75 4.63 4.13 1b5iA1 ASP 141 HB2 -0.47 0.05 0.13 -0.04 2.71 2.38 1b5iA1 ASP 141 HB3 -0.37 0.09 0.10 -0.04 2.70 2.48 1b5iA1 HIS 142 H -0.11 0.05 -0.27 -0.55 8.41 7.53 1b5iA1 HIS 142 HA 0.03 0.26 1.05 -0.75 4.63 5.22 1b5iA1 HIS 142 HB2 0.05 -0.05 0.07 -0.04 3.26 3.28 1b5iA1 HIS 142 HB3 0.04 0.33 0.23 -0.04 3.20 3.76 1b5iA1 HIS 142 HD2 0.04 -0.03 0.00 -0.04 6.97 6.93 1b5iA1 HIS 142 HE1 0.05 0.14 0.03 -0.04 7.75 7.92 1b5iA1 THR 143 H 0.00 0.29 -0.19 -0.55 8.28 7.83 1b5iA1 THR 143 HA 0.06 0.43 1.12 -0.75 4.39 5.25 1b5iA1 THR 143 HB 0.04 -0.20 0.09 -0.04 4.32 4.21 1b5iA1 THR 143 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 1b5iA1 PHE 144 H 0.14 0.71 0.34 -0.55 8.34 8.98 1b5iA1 PHE 144 HA -0.07 0.20 1.01 -0.75 4.62 5.00 1b5iA1 PHE 144 HB2 -0.16 -0.08 0.01 -0.04 3.15 2.88 1b5iA1 PHE 144 HB3 -0.13 -0.00 0.15 -0.04 3.06 3.03 1b5iA1 PHE 144 HD2 -0.30 -0.02 -0.08 -0.04 7.28 6.85 1b5iA1 PHE 144 HE2 -0.93 0.00 -0.22 -0.04 7.38 6.19 1b5iA1 PHE 144 HZ -1.32 0.06 -0.18 -0.04 7.32 5.84 1b5iA1 GLU 145 H -0.35 0.64 0.39 -0.55 8.60 8.74 1b5iA1 GLU 145 HA -0.09 0.30 1.17 -0.75 4.29 4.91 1b5iA1 GLU 145 HB2 -0.08 -0.09 -0.08 -0.04 2.09 1.80 1b5iA1 GLU 145 HB3 -0.12 -0.02 0.10 -0.04 1.99 1.92 1b5iA1 GLU 145 HG2 -0.06 0.10 -0.29 -0.04 2.34 2.04 1b5iA1 GLU 145 HG3 -0.07 -0.04 -0.14 -0.04 2.34 2.06 1b5iA1 VAL 146 H 0.05 0.79 0.43 -0.55 8.24 8.96 1b5iA1 VAL 146 HA -0.13 0.28 1.10 -0.75 4.13 4.63 1b5iA1 VAL 146 HB 0.35 -0.09 0.14 -0.04 2.12 2.48 1b5iA1 VAL 146 HG13 0.23 0.02 -0.12 -0.04 0.97 1.06 1b5iA1 VAL 146 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1b5iA1 THR 147 H 0.01 0.79 0.38 -0.55 8.28 8.91 1b5iA1 THR 147 HA 0.03 0.20 1.15 -0.75 4.39 5.01 1b5iA1 THR 147 HB 0.01 -0.03 0.20 -0.04 4.32 4.45 1b5iA1 THR 147 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1b5iA1 LEU 148 H 0.04 0.82 0.39 -0.55 8.37 9.07 1b5iA1 LEU 148 HA 0.00 0.13 1.07 -0.75 4.35 4.80 1b5iA1 LEU 148 HB2 0.04 -0.02 0.19 -0.04 1.64 1.81 1b5iA1 LEU 148 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 1b5iA1 LEU 148 HG -0.02 -0.00 -0.04 -0.04 1.64 1.54 1b5iA1 LEU 148 HD13 -0.27 0.05 0.09 -0.04 0.93 0.75 1b5iA1 LEU 148 HD23 -0.58 0.01 -0.30 -0.04 0.89 -0.02 1b5iA1 SER 149 H 0.06 0.57 0.26 -0.55 8.46 8.80 1b5iA1 SER 149 HA 0.02 0.06 0.48 -0.75 4.49 4.30 1b5iA1 SER 149 HB2 0.03 -0.03 0.12 -0.04 3.95 4.03 1b5iA1 SER 149 HB3 0.04 -0.15 0.07 -0.04 3.93 3.85 1b5iA1 GLU 150 H 0.01 0.31 -0.12 -0.55 8.60 8.25 1b5iA1 GLU 150 HA -0.00 0.07 0.34 -0.75 4.29 3.94 1b5iA1 GLU 150 HB2 -0.06 0.13 0.14 -0.04 2.09 2.26 1b5iA1 GLU 150 HB3 -0.05 0.05 0.09 -0.04 1.99 2.04 1b5iA1 GLU 150 HG2 -0.18 -0.16 -0.19 -0.04 2.34 1.77 1b5iA1 GLU 150 HG3 -0.24 0.09 -0.21 -0.04 2.34 1.94 1b5iA1 PRO 151 HA 0.18 0.18 0.36 -0.51 4.44 4.65 1b5iA1 PRO 151 HB2 0.13 -0.04 0.04 -0.04 2.28 2.37 1b5iA1 PRO 151 HB3 0.27 0.16 0.13 -0.04 2.02 2.54 1b5iA1 PRO 151 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 1b5iA1 PRO 151 HG3 0.07 0.02 0.09 -0.04 2.03 2.16 1b5iA1 PRO 151 HD2 0.00 0.21 0.23 -0.04 3.68 4.09 1b5iA1 PRO 151 HD3 0.02 0.08 0.18 -0.04 3.65 3.89 1b5iA1 VAL 152 H 0.28 0.59 0.26 -0.55 8.24 8.82 1b5iA1 VAL 152 HA -0.19 0.19 0.80 -0.75 4.13 4.18 1b5iA1 VAL 152 HB -0.03 -0.02 0.22 -0.04 2.12 2.26 1b5iA1 VAL 152 HG13 -0.61 -0.06 -0.07 -0.04 0.97 0.18 1b5iA1 VAL 152 HG23 -0.01 0.13 -0.22 -0.04 0.95 0.81 1b5iA1 PRO 153 HA -0.15 0.04 0.31 -0.51 4.44 4.13 1b5iA1 PRO 153 HB2 -0.10 0.02 -0.00 -0.04 2.28 2.16 1b5iA1 PRO 153 HB3 -0.80 0.01 0.07 -0.04 2.02 1.26 1b5iA1 PRO 153 HG2 -0.18 0.04 0.01 -0.04 2.03 1.86 1b5iA1 PRO 153 HG3 -0.67 0.04 -0.01 -0.04 2.03 1.35 1b5iA1 PRO 153 HD2 -0.13 0.13 0.11 -0.04 3.68 3.75 1b5iA1 PRO 153 HD3 -0.11 0.28 -0.27 -0.04 3.65 3.51 1b5iA1 TYR 154 H -0.35 0.16 -0.28 -0.55 8.29 7.27 1b5iA1 TYR 154 HA -0.02 0.17 0.70 -0.75 4.56 4.66 1b5iA1 TYR 154 HB2 -0.09 -0.03 0.06 -0.04 3.06 2.97 1b5iA1 TYR 154 HB3 0.02 0.03 -0.01 -0.04 2.98 2.98 1b5iA1 TYR 154 HD2 -0.10 -0.03 -0.17 -0.04 7.15 6.81 1b5iA1 TYR 154 HE2 0.05 0.07 -0.10 -0.04 6.85 6.83 1b5iA1 PHE 155 H -0.07 0.56 -0.33 -0.55 8.34 7.95 1b5iA1 PHE 155 HA -0.42 0.04 0.20 -0.75 4.62 3.68 1b5iA1 PHE 155 HB2 -0.42 0.15 0.12 -0.04 3.15 2.97 1b5iA1 PHE 155 HB3 -1.41 -0.05 0.04 -0.04 3.06 1.59 1b5iA1 PHE 155 HD2 -1.08 -0.02 -0.08 -0.04 7.28 6.06 1b5iA1 PHE 155 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.22 1b5iA1 PHE 155 HZ 0.33 -0.01 -0.11 -0.04 7.32 7.49 1b5iA1 TYR 156 H -0.30 0.15 -0.25 -0.55 8.29 7.34 1b5iA1 TYR 156 HA -0.59 0.05 0.28 -0.75 4.56 3.55 1b5iA1 TYR 156 HB2 -0.31 0.02 -0.04 -0.04 3.06 2.69 1b5iA1 TYR 156 HB3 -0.15 -0.01 -0.02 -0.04 2.98 2.76 1b5iA1 TYR 156 HD2 0.19 -0.00 -0.18 -0.04 7.15 7.12 1b5iA1 TYR 156 HE2 0.29 0.08 -0.02 -0.04 6.85 7.17 1b5iA1 LYS 157 H -0.85 0.36 -0.33 -0.55 8.42 7.05 1b5iA1 LYS 157 HA -0.23 0.03 0.30 -0.75 4.32 3.67 1b5iA1 LYS 157 HB2 -0.19 0.15 0.05 -0.04 1.87 1.84 1b5iA1 LYS 157 HB3 -0.03 -0.11 0.04 -0.04 1.79 1.65 1b5iA1 LYS 157 HG2 -0.22 0.02 0.04 -0.04 1.46 1.25 1b5iA1 LYS 157 HG3 -1.10 -0.05 0.03 -0.04 1.46 0.29 1b5iA1 LYS 157 HD2 0.01 -0.00 0.01 -0.04 1.69 1.68 1b5iA1 LYS 157 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1b5iA1 LYS 157 HE2 0.07 -0.07 -0.11 -0.04 2.99 2.84 1b5iA1 LYS 157 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 1b5iA1 LEU 158 H -0.49 0.48 -0.32 -0.55 8.37 7.50 1b5iA1 LEU 158 HA -0.09 0.03 0.29 -0.75 4.35 3.83 1b5iA1 LEU 158 HB2 -0.64 0.29 0.04 -0.04 1.64 1.29 1b5iA1 LEU 158 HB3 -0.37 -0.05 -0.18 -0.04 1.64 1.00 1b5iA1 LEU 158 HG -0.94 -0.07 -0.09 -0.04 1.64 0.50 1b5iA1 LEU 158 HD13 -1.02 -0.02 -0.17 -0.04 0.93 -0.32 1b5iA1 LEU 158 HD23 -0.55 0.01 -0.17 -0.04 0.89 0.13 1b5iA1 LEU 159 H -0.28 0.46 -0.36 -0.55 8.37 7.64 1b5iA1 LEU 159 HA -0.05 0.08 0.31 -0.75 4.35 3.93 1b5iA1 LEU 159 HB2 -0.24 0.09 0.06 -0.04 1.64 1.50 1b5iA1 LEU 159 HB3 -0.16 -0.13 0.14 -0.04 1.64 1.45 1b5iA1 LEU 159 HG -0.63 0.13 0.01 -0.04 1.64 1.11 1b5iA1 LEU 159 HD13 -0.51 -0.03 -0.09 -0.04 0.93 0.26 1b5iA1 LEU 159 HD23 -0.34 -0.01 -0.15 -0.04 0.89 0.36 1b5iA1 VAL 160 H 0.04 0.26 -0.47 -0.55 8.24 7.51 1b5iA1 VAL 160 HA 0.09 0.29 0.42 -0.75 4.13 4.18 1b5iA1 VAL 160 HB 0.15 -0.08 0.01 -0.04 2.12 2.16 1b5iA1 VAL 160 HG13 0.09 -0.00 -0.44 -0.04 0.97 0.58 1b5iA1 VAL 160 HG23 0.11 0.04 -0.13 -0.04 0.95 0.93 1b5iA1 HIS 161 H 0.13 0.34 -0.19 -0.55 8.41 8.15 1b5iA1 HIS 161 HA -0.12 0.14 0.44 -0.75 4.63 4.33 1b5iA1 HIS 161 HB2 -0.08 0.12 0.11 -0.04 3.26 3.38 1b5iA1 HIS 161 HB3 -0.44 -0.06 0.05 -0.04 3.20 2.70 1b5iA1 HIS 161 HD2 -0.22 0.06 0.04 -0.04 6.97 6.81 1b5iA1 HIS 161 HE1 -1.94 0.07 -0.02 -0.04 7.75 5.80 1b5iA1 PRO 162 HA -0.13 0.12 0.26 -0.51 4.44 4.18 1b5iA1 PRO 162 HB2 -0.42 0.02 -0.01 -0.04 2.28 1.83 1b5iA1 PRO 162 HB3 -0.19 0.00 0.03 -0.04 2.02 1.82 1b5iA1 PRO 162 HG2 -0.38 -0.05 0.06 -0.04 2.03 1.62 1b5iA1 PRO 162 HG3 -0.25 0.13 0.06 -0.04 2.03 1.93 1b5iA1 PRO 162 HD2 -1.75 0.05 0.15 -0.04 3.68 2.09 1b5iA1 PRO 162 HD3 -0.52 0.21 0.22 -0.04 3.65 3.52 1b5iA1 SER 163 H -0.29 0.06 -0.30 -0.55 8.46 7.38 1b5iA1 SER 163 HA -0.01 0.25 0.23 -0.75 4.49 4.20 1b5iA1 SER 163 HB2 -0.02 0.01 0.03 -0.04 3.95 3.94 1b5iA1 SER 163 HB3 -0.19 0.01 0.07 -0.04 3.93 3.78 1b5iA1 VAL 164 H -0.05 0.39 -0.43 -0.55 8.24 7.60 1b5iA1 VAL 164 HA -0.12 0.15 0.54 -0.75 4.13 3.94 1b5iA1 VAL 164 HB 0.09 -0.09 0.10 -0.04 2.12 2.18 1b5iA1 VAL 164 HG13 -0.81 -0.03 -0.23 -0.04 0.97 -0.13 1b5iA1 VAL 164 HG23 0.02 0.01 -0.09 -0.04 0.95 0.86 1b5iA1 SER 165 H 0.06 0.47 -0.44 -0.55 8.46 8.01 1b5iA1 SER 165 HA 0.22 -0.01 0.32 -0.75 4.49 4.26 1b5iA1 SER 165 HB2 -0.00 0.20 0.01 -0.04 3.95 4.11 1b5iA1 SER 165 HB3 0.12 -0.02 -0.18 -0.04 3.93 3.80 1b5iA1 PRO 166 HA -0.11 0.08 0.54 -0.51 4.44 4.44 1b5iA1 PRO 166 HB2 0.06 -0.02 -0.15 -0.04 2.28 2.14 1b5iA1 PRO 166 HB3 -1.12 -0.05 -0.08 -0.04 2.02 0.72 1b5iA1 PRO 166 HG2 -0.19 -0.06 0.01 -0.04 2.03 1.75 1b5iA1 PRO 166 HG3 -0.45 0.07 0.03 -0.04 2.03 1.64 1b5iA1 PRO 166 HD2 0.07 0.01 -0.12 -0.04 3.68 3.59 1b5iA1 PRO 166 HD3 -0.06 0.12 0.06 -0.04 3.65 3.72 1b5iA1 VAL 167 H 0.07 0.19 0.18 -0.55 8.24 8.13 1b5iA1 VAL 167 HA 0.01 0.25 0.81 -0.75 4.13 4.44 1b5iA1 VAL 167 HB -0.65 0.02 0.02 -0.04 2.12 1.47 1b5iA1 VAL 167 HG13 -0.47 0.03 -0.17 -0.04 0.97 0.32 1b5iA1 VAL 167 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.72 1b5iA1 PRO 168 HA -0.67 0.04 0.59 -0.51 4.44 3.89 1b5iA1 PRO 168 HB2 -0.62 -0.09 0.12 -0.04 2.28 1.65 1b5iA1 PRO 168 HB3 -1.65 0.09 0.04 -0.04 2.02 0.46 1b5iA1 PRO 168 HG2 -0.38 -0.08 0.20 -0.04 2.03 1.72 1b5iA1 PRO 168 HG3 -0.03 0.24 0.21 -0.04 2.03 2.41 1b5iA1 PRO 168 HD2 -0.83 0.09 0.18 -0.04 3.68 3.08 1b5iA1 PRO 168 HD3 0.18 0.28 0.19 -0.04 3.65 4.26 1b5iA1 LYS 169 H -0.40 0.24 0.21 -0.55 8.42 7.92 1b5iA1 LYS 169 HA -0.55 0.09 0.39 -0.75 4.32 3.49 1b5iA1 LYS 169 HB2 -1.21 0.07 0.13 -0.04 1.87 0.82 1b5iA1 LYS 169 HB3 -0.49 -0.05 0.12 -0.04 1.79 1.33 1b5iA1 LYS 169 HG2 -0.44 -0.00 -0.26 -0.04 1.46 0.72 1b5iA1 LYS 169 HG3 -1.01 0.02 0.01 -0.04 1.46 0.44 1b5iA1 LYS 169 HD2 -0.78 0.03 -0.00 -0.04 1.69 0.89 1b5iA1 LYS 169 HD3 -0.40 -0.02 -0.02 -0.04 1.68 1.21 1b5iA1 LYS 169 HE2 -0.18 -0.00 -0.05 -0.04 2.99 2.71 1b5iA1 LYS 169 HE3 -0.19 0.01 -0.04 -0.04 2.99 2.72 1b5iA1 SER 170 H -0.32 0.10 -0.12 -0.55 8.46 7.58 1b5iA1 SER 170 HA -0.20 0.08 0.35 -0.75 4.49 3.98 1b5iA1 SER 170 HB2 -0.13 0.07 0.05 -0.04 3.95 3.90 1b5iA1 SER 170 HB3 -0.17 -0.00 0.09 -0.04 3.93 3.81 1b5iA1 ALA 171 H -0.20 0.11 -0.24 -0.55 8.40 7.52 1b5iA1 ALA 171 HA 0.19 0.09 0.40 -0.75 4.34 4.26 1b5iA1 ALA 171 HB3 0.13 0.06 0.08 -0.04 1.41 1.64 1b5iA1 VAL 172 H -0.37 0.45 -0.07 -0.55 8.24 7.70 1b5iA1 VAL 172 HA -0.33 0.05 0.41 -0.75 4.13 3.51 1b5iA1 VAL 172 HB -0.28 0.06 0.12 -0.04 2.12 1.99 1b5iA1 VAL 172 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.66 1b5iA1 VAL 172 HG23 -1.20 0.02 -0.07 -0.04 0.95 -0.34 1b5iA1 GLU 173 H -0.17 0.63 -0.06 -0.55 8.60 8.45 1b5iA1 GLU 173 HA -0.05 0.03 0.54 -0.75 4.29 4.06 1b5iA1 GLU 173 HB2 -0.15 0.09 0.11 -0.04 2.09 2.10 1b5iA1 GLU 173 HB3 -0.10 -0.03 0.00 -0.04 1.99 1.82 1b5iA1 GLU 173 HG2 -0.02 0.00 0.03 -0.04 2.34 2.30 1b5iA1 GLU 173 HG3 -0.06 -0.02 0.01 -0.04 2.34 2.23 1b5iA1 LYS 174 H -0.17 0.53 -0.14 -0.55 8.42 8.09 1b5iA1 LYS 174 HA -0.25 0.06 0.54 -0.75 4.32 3.91 1b5iA1 LYS 174 HB2 -0.32 -0.06 0.09 -0.04 1.87 1.54 1b5iA1 LYS 174 HB3 -0.56 0.06 0.14 -0.04 1.79 1.38 1b5iA1 LYS 174 HG2 -2.13 0.01 -0.23 -0.04 1.46 -0.93 1b5iA1 LYS 174 HG3 -0.57 -0.03 0.02 -0.04 1.46 0.84 1b5iA1 LYS 174 HD2 -0.25 -0.04 -0.00 -0.04 1.69 1.35 1b5iA1 LYS 174 HD3 -0.32 0.00 -0.03 -0.04 1.68 1.29 1b5iA1 LYS 174 HE2 -0.24 0.02 -0.05 -0.04 2.99 2.68 1b5iA1 LYS 174 HE3 -0.18 -0.03 -0.02 -0.04 2.99 2.73 1b5iA1 PHE 175 H 0.05 0.69 -0.01 -0.55 8.34 8.52 1b5iA1 PHE 175 HA 0.06 0.18 0.85 -0.75 4.62 4.96 1b5iA1 PHE 175 HB2 0.21 0.07 -0.09 -0.04 3.15 3.30 1b5iA1 PHE 175 HB3 0.12 -0.14 -0.17 -0.04 3.06 2.83 1b5iA1 PHE 175 HD2 0.08 0.03 0.00 -0.04 7.28 7.36 1b5iA1 PHE 175 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 1b5iA1 PHE 175 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1b5iA1 GLY 176 H 0.12 0.52 -0.11 -0.55 8.43 8.41 1b5iA1 GLY 176 HA2 0.14 0.15 0.37 -0.51 4.01 4.17 1b5iA1 GLY 176 HA3 0.13 -0.01 0.40 -0.51 4.01 4.02 1b5iA1 ASP 177 H 0.14 0.16 0.22 -0.55 8.40 8.37 1b5iA1 ASP 177 HA 0.25 0.10 0.35 -0.75 4.63 4.57 1b5iA1 ASP 177 HB2 0.07 -0.01 0.19 -0.04 2.71 2.92 1b5iA1 ASP 177 HB3 0.11 0.05 0.12 -0.04 2.70 2.93 1b5iA1 LYS 178 H 0.20 0.61 -0.39 -0.55 8.42 8.28 1b5iA1 LYS 178 HA 0.01 0.11 0.79 -0.75 4.32 4.47 1b5iA1 LYS 178 HB2 0.14 0.20 0.06 -0.04 1.87 2.24 1b5iA1 LYS 178 HB3 0.02 -0.07 0.13 -0.04 1.79 1.84 1b5iA1 LYS 178 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 1b5iA1 LYS 178 HG3 0.05 -0.03 -0.11 -0.04 1.46 1.33 1b5iA1 LYS 178 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1b5iA1 LYS 178 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1b5iA1 LYS 178 HE2 0.11 0.09 0.02 -0.04 2.99 3.17 1b5iA1 LYS 178 HE3 0.06 -0.02 0.00 -0.04 2.99 2.99 1b5iA1 TRP 179 H 0.38 0.46 -0.35 -0.55 7.97 7.91 1b5iA1 TRP 179 HA 0.11 0.08 0.26 -0.75 4.62 4.32 1b5iA1 TRP 179 HB2 0.15 -0.08 -0.27 -0.04 3.23 3.00 1b5iA1 TRP 179 HB3 0.16 0.19 -0.06 -0.04 3.23 3.49 1b5iA1 TRP 179 HD1 0.08 0.34 0.00 -0.04 7.22 7.60 1b5iA1 TRP 179 HE1 0.03 -0.02 -0.07 -0.04 10.20 10.09 1b5iA1 TRP 179 HE3 0.10 -0.02 -0.17 -0.04 7.59 7.46 1b5iA1 TRP 179 HZ2 -0.17 -0.08 -0.00 -0.04 7.44 7.14 1b5iA1 TRP 179 HZ3 0.30 0.08 0.07 -0.04 7.13 7.54 1b5iA1 TRP 179 HH2 -0.35 0.08 0.05 -0.04 7.19 6.93 1b5iA1 THR 180 H -0.44 0.11 -0.44 -0.55 8.28 6.96 1b5iA1 THR 180 HA -0.42 0.15 0.50 -0.75 4.39 3.87 1b5iA1 THR 180 HB -0.22 -0.03 0.03 -0.04 4.32 4.06 1b5iA1 THR 180 HG23 -1.54 -0.02 -0.22 -0.04 1.22 -0.60 1b5iA1 GLN 181 H -0.05 0.43 -0.43 -0.55 8.47 7.87 1b5iA1 GLN 181 HA 0.08 0.07 0.42 -0.75 4.36 4.18 1b5iA1 GLN 181 HB2 -0.08 0.12 0.07 -0.04 2.15 2.21 1b5iA1 GLN 181 HB3 -0.05 -0.08 0.04 -0.04 2.02 1.89 1b5iA1 GLN 181 HG2 -0.06 -0.02 0.07 -0.04 2.40 2.35 1b5iA1 GLN 181 HG3 -0.07 -0.00 0.06 -0.04 2.39 2.34 1b5iA1 GLN 181 HE21 -0.16 0.01 0.07 -0.04 6.97 6.85 1b5iA1 GLN 181 HE22 -0.07 -0.02 0.07 -0.04 7.69 7.62 1b5iA1 PRO 182 HA 0.03 0.13 0.22 -0.51 4.44 4.31 1b5iA1 PRO 182 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 1b5iA1 PRO 182 HB3 0.04 0.21 -0.12 -0.04 2.02 2.12 1b5iA1 PRO 182 HG2 0.09 -0.03 0.04 -0.04 2.03 2.08 1b5iA1 PRO 182 HG3 0.14 -0.00 -0.14 -0.04 2.03 1.99 1b5iA1 PRO 182 HD2 0.03 0.06 0.20 -0.04 3.68 3.94 1b5iA1 PRO 182 HD3 0.18 0.14 0.23 -0.04 3.65 4.15 1b5iA1 ALA 183 H -0.04 0.03 -0.20 -0.55 8.40 7.65 1b5iA1 ALA 183 HA -0.03 0.12 0.37 -0.75 4.34 4.05 1b5iA1 ALA 183 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.33 1b5iA1 ASN 184 H -0.12 0.22 -0.40 -0.55 8.53 7.68 1b5iA1 ASN 184 HA -0.25 0.18 1.08 -0.75 4.76 5.02 1b5iA1 ASN 184 HB2 -0.21 0.13 -0.01 -0.04 2.88 2.75 1b5iA1 ASN 184 HB3 -0.66 -0.10 -0.02 -0.04 2.79 1.98 1b5iA1 ASN 184 HD21 -0.33 -0.09 -0.06 -0.04 7.03 6.51 1b5iA1 ASN 184 HD22 -0.26 0.43 -0.04 -0.04 7.74 7.83 1b5iA1 ILE 185 H 0.01 0.45 0.01 -0.55 8.25 8.17 1b5iA1 ILE 185 HA 0.36 0.01 0.52 -0.75 4.18 4.31 1b5iA1 ILE 185 HB 0.02 0.02 -0.05 -0.04 1.89 1.83 1b5iA1 ILE 185 HG12 0.30 -0.00 -0.09 -0.04 1.49 1.65 1b5iA1 ILE 185 HG13 0.08 -0.03 -0.00 -0.04 1.21 1.21 1b5iA1 ILE 185 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1b5iA1 ILE 185 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.76 1b5iA1 VAL 186 H 0.39 0.21 0.23 -0.55 8.24 8.52 1b5iA1 VAL 186 HA 0.17 0.12 0.72 -0.75 4.13 4.38 1b5iA1 VAL 186 HB -0.04 -0.07 0.17 -0.04 2.12 2.14 1b5iA1 VAL 186 HG13 0.09 -0.04 -0.03 -0.04 0.97 0.95 1b5iA1 VAL 186 HG23 0.05 0.06 -0.10 -0.04 0.95 0.92 1b5iA1 THR 187 H 0.25 0.13 0.26 -0.55 8.28 8.37 1b5iA1 THR 187 HA 0.38 0.21 1.05 -0.75 4.39 5.27 1b5iA1 THR 187 HB -0.35 0.39 0.30 -0.04 4.32 4.62 1b5iA1 THR 187 HG23 -0.32 -0.04 -0.18 -0.04 1.22 0.64 1b5iA1 ASN 188 H -0.01 0.24 0.40 -0.55 8.53 8.60 1b5iA1 ASN 188 HA -0.02 0.24 1.13 -0.75 4.76 5.36 1b5iA1 ASN 188 HB2 -0.48 0.10 0.10 -0.04 2.88 2.56 1b5iA1 ASN 188 HB3 -1.43 -0.12 -0.10 -0.04 2.79 1.10 1b5iA1 ASN 188 HD21 -0.06 0.52 0.17 -0.04 7.03 7.62 1b5iA1 ASN 188 HD22 -0.24 -0.06 0.03 -0.04 7.74 7.43 1b5iA1 GLY 189 H -0.14 0.56 0.14 -0.55 8.43 8.44 1b5iA1 GLY 189 HA2 -0.17 0.10 0.46 -0.51 4.01 3.89 1b5iA1 GLY 189 HA3 -0.15 0.03 -0.13 -0.51 4.01 3.25 1b5iA1 ALA 190 H -0.51 0.15 0.10 -0.55 8.40 7.59 1b5iA1 ALA 190 HA -0.97 0.07 0.39 -0.75 4.34 3.08 1b5iA1 ALA 190 HB3 -0.57 -0.01 0.07 -0.04 1.41 0.86 1b5iA1 TYR 191 H -0.10 0.45 -0.18 -0.55 8.29 7.91 1b5iA1 TYR 191 HA -0.06 0.16 0.90 -0.75 4.56 4.80 1b5iA1 TYR 191 HB2 -0.09 0.03 -0.21 -0.04 3.06 2.75 1b5iA1 TYR 191 HB3 -0.05 -0.04 -0.14 -0.04 2.98 2.70 1b5iA1 TYR 191 HD2 -0.05 -0.02 -0.46 -0.04 7.15 6.59 1b5iA1 TYR 191 HE2 -0.02 -0.05 -0.29 -0.04 6.85 6.45 1b5iA1 LYS 192 H 0.10 0.72 0.28 -0.55 8.42 8.98 1b5iA1 LYS 192 HA -0.02 0.15 0.93 -0.75 4.32 4.63 1b5iA1 LYS 192 HB2 0.03 -0.01 -0.17 -0.04 1.87 1.69 1b5iA1 LYS 192 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 1b5iA1 LYS 192 HG2 0.02 -0.03 -0.19 -0.04 1.46 1.22 1b5iA1 LYS 192 HG3 0.02 0.19 -0.27 -0.04 1.46 1.35 1b5iA1 LYS 192 HD2 0.05 0.00 -0.00 -0.04 1.69 1.70 1b5iA1 LYS 192 HD3 0.05 -0.04 0.05 -0.04 1.68 1.69 1b5iA1 LYS 192 HE2 0.03 0.24 0.02 -0.04 2.99 3.24 1b5iA1 LYS 192 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1b5iA1 LEU 193 H -0.01 0.16 0.08 -0.55 8.37 8.04 1b5iA1 LEU 193 HA -0.02 0.07 0.65 -0.75 4.35 4.29 1b5iA1 LEU 193 HB2 -0.08 -0.02 -0.00 -0.04 1.64 1.50 1b5iA1 LEU 193 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 1b5iA1 LEU 193 HG 0.04 -0.01 -0.39 -0.04 1.64 1.24 1b5iA1 LEU 193 HD13 -0.09 0.01 -0.07 -0.04 0.93 0.74 1b5iA1 LEU 193 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.75 1b5iA1 LYS 194 H 0.02 0.52 0.49 -0.55 8.42 8.89 1b5iA1 LYS 194 HA 0.03 0.20 0.95 -0.75 4.32 4.75 1b5iA1 LYS 194 HB2 0.03 -0.01 -0.07 -0.04 1.87 1.78 1b5iA1 LYS 194 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 1b5iA1 LYS 194 HG2 0.03 -0.05 -0.22 -0.04 1.46 1.17 1b5iA1 LYS 194 HG3 0.03 0.03 0.01 -0.04 1.46 1.48 1b5iA1 LYS 194 HD2 0.03 0.04 -0.08 -0.04 1.69 1.63 1b5iA1 LYS 194 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.51 1b5iA1 LYS 194 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1b5iA1 LYS 194 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1b5iA1 ASN 195 H 0.04 0.47 0.38 -0.55 8.53 8.88 1b5iA1 ASN 195 HA 0.08 0.23 0.93 -0.75 4.76 5.24 1b5iA1 ASN 195 HB2 0.05 -0.10 0.01 -0.04 2.88 2.81 1b5iA1 ASN 195 HB3 0.07 -0.03 -0.06 -0.04 2.79 2.74 1b5iA1 ASN 195 HD21 0.03 0.02 -0.07 -0.04 7.03 6.96 1b5iA1 ASN 195 HD22 0.04 -0.02 0.02 -0.04 7.74 7.74 1b5iA1 TRP 196 H 0.18 0.23 0.06 -0.55 7.97 7.89 1b5iA1 TRP 196 HA -0.02 0.20 1.02 -0.75 4.62 5.07 1b5iA1 TRP 196 HB2 -0.04 0.06 -0.09 -0.04 3.23 3.13 1b5iA1 TRP 196 HB3 -0.04 -0.00 0.16 -0.04 3.23 3.31 1b5iA1 TRP 196 HD1 -0.02 0.13 -0.30 -0.04 7.22 6.99 1b5iA1 TRP 196 HE1 -0.02 -0.11 -0.15 -0.04 10.20 9.89 1b5iA1 TRP 196 HE3 -0.09 0.11 -0.07 -0.04 7.59 7.50 1b5iA1 TRP 196 HZ2 -0.03 0.05 -0.16 -0.04 7.44 7.26 1b5iA1 TRP 196 HZ3 -0.14 -0.01 -0.12 -0.04 7.13 6.81 1b5iA1 TRP 196 HH2 -0.08 -0.05 -0.10 -0.04 7.19 6.92 1b5iA1 VAL 197 H 0.27 0.72 0.25 -0.55 8.24 8.93 1b5iA1 VAL 197 HA -0.02 0.15 0.93 -0.75 4.13 4.44 1b5iA1 VAL 197 HB 0.07 -0.12 0.20 -0.04 2.12 2.23 1b5iA1 VAL 197 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 1b5iA1 VAL 197 HG23 0.04 0.01 -0.09 -0.04 0.95 0.88 1b5iA1 VAL 198 H -0.17 0.22 0.11 -0.55 8.24 7.85 1b5iA1 VAL 198 HA 0.11 -0.03 0.40 -0.75 4.13 3.86 1b5iA1 VAL 198 HB -0.12 0.03 0.13 -0.04 2.12 2.12 1b5iA1 VAL 198 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.84 1b5iA1 VAL 198 HG23 -0.44 0.03 0.03 -0.04 0.95 0.53 1b5iA1 ASN 199 H 0.12 0.08 0.20 -0.55 8.53 8.38 1b5iA1 ASN 199 HA 0.06 -0.06 0.34 -0.75 4.76 4.34 1b5iA1 ASN 199 HB2 0.02 0.20 -0.27 -0.04 2.88 2.79 1b5iA1 ASN 199 HB3 0.02 -0.00 0.22 -0.04 2.79 2.99 1b5iA1 ASN 199 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 1b5iA1 ASN 199 HD22 0.01 0.07 -0.06 -0.04 7.74 7.72 1b5iA1 GLU 200 H 0.09 0.41 -0.21 -0.55 8.60 8.34 1b5iA1 GLU 200 HA 0.03 0.17 0.96 -0.75 4.29 4.70 1b5iA1 GLU 200 HB2 0.03 0.04 -0.20 -0.04 2.09 1.92 1b5iA1 GLU 200 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 1b5iA1 GLU 200 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.23 1b5iA1 GLU 200 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 1b5iA1 ARG 201 H 0.11 0.49 0.32 -0.55 8.46 8.83 1b5iA1 ARG 201 HA 0.06 0.15 0.52 -0.75 4.34 4.32 1b5iA1 ARG 201 HB2 0.03 0.04 0.01 -0.04 1.90 1.93 1b5iA1 ARG 201 HB3 0.03 0.16 -0.19 -0.04 1.80 1.76 1b5iA1 ARG 201 HG2 0.06 -0.11 -0.12 -0.04 1.67 1.46 1b5iA1 ARG 201 HG3 0.06 -0.03 -0.37 -0.04 1.67 1.29 1b5iA1 ARG 201 HD2 0.03 -0.01 -0.13 -0.04 3.22 3.06 1b5iA1 ARG 201 HD3 0.02 0.04 -0.14 -0.04 3.22 3.09 1b5iA1 ILE 202 H 0.04 0.68 0.35 -0.55 8.25 8.78 1b5iA1 ILE 202 HA 0.03 0.19 1.02 -0.75 4.18 4.67 1b5iA1 ILE 202 HB -0.04 -0.01 0.21 -0.04 1.89 2.00 1b5iA1 ILE 202 HG12 -0.77 0.04 0.07 -0.04 1.49 0.79 1b5iA1 ILE 202 HG13 -0.11 -0.08 -0.25 -0.04 1.21 0.73 1b5iA1 ILE 202 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.59 1b5iA1 ILE 202 HD13 -0.50 -0.01 -0.06 -0.04 0.88 0.28 1b5iA1 VAL 203 H 0.03 0.71 0.35 -0.55 8.24 8.78 1b5iA1 VAL 203 HA -0.01 0.28 1.23 -0.75 4.13 4.88 1b5iA1 VAL 203 HB 0.02 -0.14 0.19 -0.04 2.12 2.15 1b5iA1 VAL 203 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1b5iA1 VAL 203 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.75 1b5iA1 LEU 204 H -0.03 0.73 0.42 -0.55 8.37 8.93 1b5iA1 LEU 204 HA 0.01 0.12 1.10 -0.75 4.35 4.83 1b5iA1 LEU 204 HB2 -0.14 -0.07 0.04 -0.04 1.64 1.42 1b5iA1 LEU 204 HB3 0.04 0.10 -0.00 -0.04 1.64 1.73 1b5iA1 LEU 204 HG 0.03 -0.00 -0.13 -0.04 1.64 1.50 1b5iA1 LEU 204 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1b5iA1 LEU 204 HD23 -0.09 -0.00 -0.27 -0.04 0.89 0.49 1b5iA1 GLU 205 H 0.10 0.60 0.33 -0.55 8.60 9.08 1b5iA1 GLU 205 HA 0.13 0.27 1.07 -0.75 4.29 5.01 1b5iA1 GLU 205 HB2 0.06 0.08 0.20 -0.04 2.09 2.39 1b5iA1 GLU 205 HB3 0.05 -0.09 0.02 -0.04 1.99 1.94 1b5iA1 GLU 205 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.25 1b5iA1 GLU 205 HG3 0.05 0.18 -0.13 -0.04 2.34 2.39 1b5iA1 ARG 206 H 0.14 0.52 0.23 -0.55 8.46 8.80 1b5iA1 ARG 206 HA -0.37 0.12 0.51 -0.75 4.34 3.85 1b5iA1 ARG 206 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 1b5iA1 ARG 206 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.77 1b5iA1 ARG 206 HG2 -0.08 -0.07 -0.65 -0.04 1.67 0.83 1b5iA1 ARG 206 HG3 -0.17 0.08 -0.07 -0.04 1.67 1.47 1b5iA1 ARG 206 HD2 -0.02 -0.10 -0.11 -0.04 3.22 2.96 1b5iA1 ARG 206 HD3 -0.04 0.02 -0.15 -0.04 3.22 3.02 1b5iA1 ASN 207 H -0.28 0.80 0.29 -0.55 8.53 8.80 1b5iA1 ASN 207 HA -0.01 0.14 0.73 -0.75 4.76 4.86 1b5iA1 ASN 207 HB2 -0.05 -0.04 -0.44 -0.04 2.88 2.30 1b5iA1 ASN 207 HB3 -0.13 0.12 -0.19 -0.04 2.79 2.56 1b5iA1 ASN 207 HD21 0.09 -0.04 -0.24 -0.04 7.03 6.81 1b5iA1 ASN 207 HD22 -0.01 0.56 -0.16 -0.04 7.74 8.09 1b5iA1 PRO 208 HA -0.00 0.12 0.39 -0.51 4.44 4.44 1b5iA1 PRO 208 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1b5iA1 PRO 208 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1b5iA1 PRO 208 HG2 0.03 0.01 0.04 -0.04 2.03 2.07 1b5iA1 PRO 208 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1b5iA1 PRO 208 HD2 0.02 0.05 0.22 -0.04 3.68 3.94 1b5iA1 PRO 208 HD3 0.00 0.46 0.17 -0.04 3.65 4.24 1b5iA1 GLN 209 H 0.05 0.05 -0.40 -0.55 8.47 7.62 1b5iA1 GLN 209 HA 0.06 0.12 0.57 -0.75 4.36 4.36 1b5iA1 GLN 209 HB2 0.11 -0.02 -0.26 -0.04 2.15 1.94 1b5iA1 GLN 209 HB3 0.11 0.00 -0.07 -0.04 2.02 2.02 1b5iA1 GLN 209 HG2 0.07 -0.03 -0.05 -0.04 2.40 2.34 1b5iA1 GLN 209 HG3 0.10 -0.07 -0.11 -0.04 2.39 2.28 1b5iA1 GLN 209 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.86 1b5iA1 GLN 209 HE22 0.05 -0.00 -0.11 -0.04 7.69 7.58 1b5iA1 TYR 210 H 0.11 0.33 -0.32 -0.55 8.29 7.86 1b5iA1 TYR 210 HA -0.02 0.10 0.34 -0.75 4.56 4.22 1b5iA1 TYR 210 HB2 -0.14 0.20 0.04 -0.04 3.06 3.11 1b5iA1 TYR 210 HB3 -0.19 0.01 0.04 -0.04 2.98 2.80 1b5iA1 TYR 210 HD2 -0.20 0.18 -0.17 -0.04 7.15 6.92 1b5iA1 TYR 210 HE2 -0.21 0.09 -0.09 -0.04 6.85 6.59 1b5iA1 TRP 211 H -0.04 0.12 0.21 -0.55 7.97 7.71 1b5iA1 TRP 211 HA -0.16 0.16 0.30 -0.75 4.62 4.17 1b5iA1 TRP 211 HB2 -0.16 -0.08 -0.06 -0.04 3.23 2.90 1b5iA1 TRP 211 HB3 -0.16 0.06 -0.02 -0.04 3.23 3.07 1b5iA1 TRP 211 HD1 -0.15 0.03 0.07 -0.04 7.22 7.13 1b5iA1 TRP 211 HE1 0.05 0.01 -0.18 -0.04 10.20 10.05 1b5iA1 TRP 211 HE3 -0.15 -0.04 -0.28 -0.04 7.59 7.09 1b5iA1 TRP 211 HZ2 0.02 0.11 -0.10 -0.04 7.44 7.43 1b5iA1 TRP 211 HZ3 -0.06 -0.04 -0.07 -0.04 7.13 6.92 1b5iA1 TRP 211 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1b5iA1 ASP 212 H -2.60 0.09 -0.31 -0.55 8.40 5.04 1b5iA1 ASP 212 HA -0.58 0.18 0.82 -0.75 4.63 4.31 1b5iA1 ASP 212 HB2 -3.19 -0.01 -0.02 -0.04 2.71 -0.55 1b5iA1 ASP 212 HB3 -0.94 0.04 -0.01 -0.04 2.70 1.75 1b5iA1 ASN 213 H -0.30 0.59 -0.42 -0.55 8.53 7.85 1b5iA1 ASN 213 HA -0.01 0.00 0.30 -0.75 4.76 4.30 1b5iA1 ASN 213 HB2 -0.01 0.15 0.06 -0.04 2.88 3.04 1b5iA1 ASN 213 HB3 -0.05 -0.01 0.02 -0.04 2.79 2.71 1b5iA1 ASN 213 HD21 -0.02 -0.07 -0.09 -0.04 7.03 6.81 1b5iA1 ASN 213 HD22 -0.02 0.01 -0.10 -0.04 7.74 7.58 1b5iA1 ALA 214 H -0.09 0.10 -0.26 -0.55 8.40 7.60 1b5iA1 ALA 214 HA -0.03 0.06 0.37 -0.75 4.34 3.99 1b5iA1 ALA 214 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1b5iA1 LYS 215 H -0.10 0.32 -0.31 -0.55 8.42 7.78 1b5iA1 LYS 215 HA -0.03 0.09 0.73 -0.75 4.32 4.36 1b5iA1 LYS 215 HB2 -0.09 0.02 0.04 -0.04 1.87 1.81 1b5iA1 LYS 215 HB3 -0.03 0.20 0.14 -0.04 1.79 2.06 1b5iA1 LYS 215 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.25 1b5iA1 LYS 215 HG3 -0.08 -0.09 -0.01 -0.04 1.46 1.23 1b5iA1 LYS 215 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1b5iA1 LYS 215 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 1b5iA1 LYS 215 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1b5iA1 LYS 215 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1b5iA1 THR 216 H -0.05 0.25 -0.20 -0.55 8.28 7.74 1b5iA1 THR 216 HA 0.01 0.15 0.61 -0.75 4.39 4.40 1b5iA1 THR 216 HB -0.07 0.15 0.14 -0.04 4.32 4.51 1b5iA1 THR 216 HG23 -0.13 -0.04 -0.14 -0.04 1.22 0.86 1b5iA1 VAL 217 H 0.08 0.09 0.21 -0.55 8.24 8.07 1b5iA1 VAL 217 HA 0.04 0.18 0.88 -0.75 4.13 4.48 1b5iA1 VAL 217 HB 0.14 0.21 0.18 -0.04 2.12 2.60 1b5iA1 VAL 217 HG13 0.11 -0.07 -0.06 -0.04 0.97 0.90 1b5iA1 VAL 217 HG23 0.03 0.06 -0.16 -0.04 0.95 0.84 1b5iA1 ILE 218 H 0.14 0.17 0.11 -0.55 8.25 8.12 1b5iA1 ILE 218 HA 0.09 0.01 0.37 -0.75 4.18 3.90 1b5iA1 ILE 218 HB 0.20 0.00 -0.03 -0.04 1.89 2.02 1b5iA1 ILE 218 HG12 0.12 0.25 -0.11 -0.04 1.49 1.70 1b5iA1 ILE 218 HG13 0.04 -0.06 -0.16 -0.04 1.21 0.99 1b5iA1 ILE 218 HG23 0.02 -0.06 -0.35 -0.04 0.93 0.50 1b5iA1 ILE 218 HD13 0.08 -0.03 -0.30 -0.04 0.88 0.59 1b5iA1 ASN 219 H 0.07 0.58 0.41 -0.55 8.53 9.05 1b5iA1 ASN 219 HA 0.10 0.12 0.53 -0.75 4.76 4.76 1b5iA1 ASN 219 HB2 0.04 0.01 0.15 -0.04 2.88 3.05 1b5iA1 ASN 219 HB3 0.05 -0.08 0.09 -0.04 2.79 2.80 1b5iA1 ASN 219 HD21 0.02 0.06 0.08 -0.04 7.03 7.15 1b5iA1 ASN 219 HD22 0.03 -0.15 0.12 -0.04 7.74 7.70 1b5iA1 GLN 220 H 0.06 0.27 0.07 -0.55 8.47 8.32 1b5iA1 GLN 220 HA 0.06 0.27 0.84 -0.75 4.36 4.78 1b5iA1 GLN 220 HB2 0.03 0.05 -0.03 -0.04 2.15 2.15 1b5iA1 GLN 220 HB3 0.01 -0.11 0.08 -0.04 2.02 1.95 1b5iA1 GLN 220 HG2 -0.03 -0.07 -0.32 -0.04 2.40 1.94 1b5iA1 GLN 220 HG3 -0.00 0.21 0.08 -0.04 2.39 2.64 1b5iA1 GLN 220 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.83 1b5iA1 GLN 220 HE22 -0.02 -0.02 -0.12 -0.04 7.69 7.49 1b5iA1 VAL 221 H -0.13 0.45 0.24 -0.55 8.24 8.25 1b5iA1 VAL 221 HA -0.17 0.30 1.05 -0.75 4.13 4.56 1b5iA1 VAL 221 HB -0.29 0.02 -0.09 -0.04 2.12 1.72 1b5iA1 VAL 221 HG13 -0.41 -0.02 -0.06 -0.04 0.97 0.44 1b5iA1 VAL 221 HG23 -0.53 -0.02 -0.21 -0.04 0.95 0.15 1b5iA1 THR 222 H -0.20 0.57 0.41 -0.55 8.28 8.52 1b5iA1 THR 222 HA -0.07 0.26 1.22 -0.75 4.39 5.04 1b5iA1 THR 222 HB -0.09 -0.06 0.23 -0.04 4.32 4.36 1b5iA1 THR 222 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.96 1b5iA1 TYR 223 H 0.06 0.78 0.41 -0.55 8.29 8.99 1b5iA1 TYR 223 HA -0.08 0.34 1.03 -0.75 4.56 5.09 1b5iA1 TYR 223 HB2 -0.13 -0.05 0.16 -0.04 3.06 3.00 1b5iA1 TYR 223 HB3 -0.11 -0.01 -0.03 -0.04 2.98 2.78 1b5iA1 TYR 223 HD2 -0.12 0.01 -0.15 -0.04 7.15 6.85 1b5iA1 TYR 223 HE2 -0.15 0.01 -0.14 -0.04 6.85 6.53 1b5iA1 LEU 224 H -0.00 0.53 0.35 -0.55 8.37 8.70 1b5iA1 LEU 224 HA 0.02 0.27 0.88 -0.75 4.35 4.76 1b5iA1 LEU 224 HB2 -0.02 -0.17 0.06 -0.04 1.64 1.47 1b5iA1 LEU 224 HB3 -0.01 0.05 0.05 -0.04 1.64 1.69 1b5iA1 LEU 224 HG -0.03 0.04 -0.18 -0.04 1.64 1.43 1b5iA1 LEU 224 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1b5iA1 LEU 224 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1b5iA1 PRO 225 HA -0.09 0.16 0.27 -0.51 4.44 4.27 1b5iA1 PRO 225 HB2 0.01 -0.11 -0.12 -0.04 2.28 2.02 1b5iA1 PRO 225 HB3 0.02 0.07 -0.32 -0.04 2.02 1.75 1b5iA1 PRO 225 HG2 0.01 0.08 -0.24 -0.04 2.03 1.84 1b5iA1 PRO 225 HG3 0.05 -0.09 -0.37 -0.04 2.03 1.57 1b5iA1 PRO 225 HD2 0.01 0.17 -0.02 -0.04 3.68 3.79 1b5iA1 PRO 225 HD3 0.03 0.26 -0.09 -0.04 3.65 3.80 1b5iA1 ILE 226 H -0.06 0.09 -0.38 -0.55 8.25 7.35 1b5iA1 ILE 226 HA -0.03 0.09 0.44 -0.75 4.18 3.93 1b5iA1 ILE 226 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 1b5iA1 ILE 226 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.43 1b5iA1 ILE 226 HG13 -0.02 -0.05 -0.12 -0.04 1.21 0.98 1b5iA1 ILE 226 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1b5iA1 ILE 226 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.76 1b5iA1 SER 227 H -0.04 0.13 0.22 -0.55 8.46 8.22 1b5iA1 SER 227 HA -0.12 0.30 0.68 -0.75 4.49 4.60 1b5iA1 SER 227 HB2 -0.03 0.27 0.20 -0.04 3.95 4.34 1b5iA1 SER 227 HB3 -0.07 0.10 0.21 -0.04 3.93 4.12 1b5iA1 SER 228 H -0.02 0.10 -0.03 -0.55 8.46 7.96 1b5iA1 SER 228 HA -0.01 -0.05 0.70 -0.75 4.49 4.37 1b5iA1 SER 228 HB2 -0.00 0.14 0.11 -0.04 3.95 4.16 1b5iA1 SER 228 HB3 -0.01 0.09 0.17 -0.04 3.93 4.14 1b5iA1 GLU 229 H -0.03 0.03 0.28 -0.55 8.60 8.33 1b5iA1 GLU 229 HA -0.01 0.19 0.38 -0.75 4.29 4.10 1b5iA1 GLU 229 HB2 -0.04 -0.19 0.04 -0.04 2.09 1.86 1b5iA1 GLU 229 HB3 -0.02 0.17 -0.02 -0.04 1.99 2.08 1b5iA1 GLU 229 HG2 -0.04 0.04 -0.37 -0.04 2.34 1.93 1b5iA1 GLU 229 HG3 0.01 0.14 -0.01 -0.04 2.34 2.43 1b5iA1 VAL 230 H -0.01 -0.02 -0.13 -0.55 8.24 7.53 1b5iA1 VAL 230 HA -0.00 0.15 0.53 -0.75 4.13 4.05 1b5iA1 VAL 230 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 1b5iA1 VAL 230 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 1b5iA1 VAL 230 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 1b5iA1 THR 231 H -0.00 0.00 -0.22 -0.55 8.28 7.51 1b5iA1 THR 231 HA 0.01 0.10 0.40 -0.75 4.39 4.14 1b5iA1 THR 231 HB -0.00 0.03 0.10 -0.04 4.32 4.41 1b5iA1 THR 231 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 1b5iA1 ASP 232 H -0.00 0.44 -0.21 -0.55 8.40 8.08 1b5iA1 ASP 232 HA 0.01 0.02 0.38 -0.75 4.63 4.29 1b5iA1 ASP 232 HB2 -0.00 0.04 0.08 -0.04 2.71 2.79 1b5iA1 ASP 232 HB3 -0.00 0.11 0.20 -0.04 2.70 2.97 1b5iA1 VAL 233 H -0.01 0.50 -0.07 -0.55 8.24 8.11 1b5iA1 VAL 233 HA -0.02 0.04 0.45 -0.75 4.13 3.85 1b5iA1 VAL 233 HB -0.01 0.03 0.20 -0.04 2.12 2.31 1b5iA1 VAL 233 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.83 1b5iA1 VAL 233 HG23 -0.06 0.01 0.10 -0.04 0.95 0.97 1b5iA1 ASN 234 H 0.02 0.53 -0.18 -0.55 8.53 8.35 1b5iA1 ASN 234 HA 0.03 0.04 0.34 -0.75 4.76 4.42 1b5iA1 ASN 234 HB2 0.02 0.04 0.16 -0.04 2.88 3.06 1b5iA1 ASN 234 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.73 1b5iA1 ASN 234 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.85 1b5iA1 ASN 234 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.59 1b5iA1 ARG 235 H 0.04 0.65 -0.05 -0.55 8.46 8.55 1b5iA1 ARG 235 HA 0.03 0.03 0.53 -0.75 4.34 4.18 1b5iA1 ARG 235 HB2 0.03 0.05 0.09 -0.04 1.90 2.02 1b5iA1 ARG 235 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1b5iA1 ARG 235 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1b5iA1 ARG 235 HG3 0.02 0.07 0.04 -0.04 1.67 1.75 1b5iA1 ARG 235 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 1b5iA1 ARG 235 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1b5iA1 TYR 236 H 0.14 0.47 -0.27 -0.55 8.29 8.08 1b5iA1 TYR 236 HA -0.03 0.09 0.57 -0.75 4.56 4.44 1b5iA1 TYR 236 HB2 -0.05 -0.10 -0.01 -0.04 3.06 2.86 1b5iA1 TYR 236 HB3 -0.04 0.09 0.21 -0.04 2.98 3.20 1b5iA1 TYR 236 HD2 -0.09 -0.06 -0.35 -0.04 7.15 6.61 1b5iA1 TYR 236 HE2 -0.18 0.06 -0.26 -0.04 6.85 6.42 1b5iA1 ARG 237 H 0.17 0.65 0.05 -0.55 8.46 8.77 1b5iA1 ARG 237 HA 0.00 0.09 0.29 -0.75 4.34 3.97 1b5iA1 ARG 237 HB2 0.06 0.00 0.12 -0.04 1.90 2.04 1b5iA1 ARG 237 HB3 0.05 -0.02 0.11 -0.04 1.80 1.90 1b5iA1 ARG 237 HG2 0.24 -0.00 -0.02 -0.04 1.67 1.85 1b5iA1 ARG 237 HG3 0.16 0.16 0.09 -0.04 1.67 2.04 1b5iA1 ARG 237 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.12 1b5iA1 ARG 237 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.14 1b5iA1 SER 238 H 0.03 0.31 -0.32 -0.55 8.46 7.93 1b5iA1 SER 238 HA 0.01 0.06 0.40 -0.75 4.49 4.21 1b5iA1 SER 238 HB2 0.01 -0.04 0.10 -0.04 3.95 3.97 1b5iA1 SER 238 HB3 0.02 0.09 0.10 -0.04 3.93 4.10 1b5iA1 GLY 239 H -0.03 0.42 -0.45 -0.55 8.43 7.82 1b5iA1 GLY 239 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 1b5iA1 GLY 239 HA3 0.03 0.12 0.75 -0.51 4.01 4.41 1b5iA1 GLU 240 H 0.00 0.12 -0.08 -0.55 8.60 8.10 1b5iA1 GLU 240 HA 0.01 0.08 0.56 -0.75 4.29 4.18 1b5iA1 GLU 240 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 1b5iA1 GLU 240 HB3 0.01 0.05 0.12 -0.04 1.99 2.12 1b5iA1 GLU 240 HG2 0.00 -0.01 -0.31 -0.04 2.34 1.98 1b5iA1 GLU 240 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.30 1b5iA1 ILE 241 H -0.00 0.47 -0.03 -0.55 8.25 8.14 1b5iA1 ILE 241 HA -0.00 0.10 0.80 -0.75 4.18 4.33 1b5iA1 ILE 241 HB 0.10 -0.02 -0.26 -0.04 1.89 1.67 1b5iA1 ILE 241 HG12 0.00 0.04 -0.25 -0.04 1.49 1.24 1b5iA1 ILE 241 HG13 0.02 -0.02 -0.35 -0.04 1.21 0.82 1b5iA1 ILE 241 HG23 0.06 -0.04 -0.30 -0.04 0.93 0.61 1b5iA1 ILE 241 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1b5iA1 ASP 242 H -0.02 0.40 0.31 -0.55 8.40 8.54 1b5iA1 ASP 242 HA -0.16 0.15 0.78 -0.75 4.63 4.64 1b5iA1 ASP 242 HB2 -0.04 0.07 0.21 -0.04 2.71 2.91 1b5iA1 ASP 242 HB3 -0.06 -0.02 0.08 -0.04 2.70 2.66 1b5iA1 MET 243 H -0.02 0.29 0.24 -0.55 8.47 8.42 1b5iA1 MET 243 HA -0.03 0.32 0.92 -0.75 4.52 4.98 1b5iA1 MET 243 HB2 -0.13 -0.13 0.22 -0.04 2.15 2.07 1b5iA1 MET 243 HB3 -0.19 0.14 0.12 -0.04 2.03 2.05 1b5iA1 MET 243 HG2 -0.23 0.08 0.11 -0.04 2.63 2.55 1b5iA1 MET 243 HG3 -0.14 -0.09 -0.33 -0.04 2.56 1.96 1b5iA1 MET 243 HE3 -0.41 0.01 -0.07 -0.04 2.10 1.58 1b5iA1 THR 244 H -0.16 0.48 0.20 -0.55 8.28 8.25 1b5iA1 THR 244 HA -0.01 -0.06 0.71 -0.75 4.39 4.28 1b5iA1 THR 244 HB -0.07 -0.08 0.20 -0.04 4.32 4.33 1b5iA1 THR 244 HG23 -0.27 0.02 -0.03 -0.04 1.22 0.90 1b5iA1 TYR 245 H 0.09 -0.07 0.17 -0.55 8.29 7.92 1b5iA1 TYR 245 HA -0.09 0.26 0.58 -0.75 4.56 4.56 1b5iA1 TYR 245 HB2 -0.07 -0.16 -0.15 -0.04 3.06 2.63 1b5iA1 TYR 245 HB3 -0.08 -0.03 0.02 -0.04 2.98 2.85 1b5iA1 TYR 245 HD2 -0.08 0.09 -0.09 -0.04 7.15 7.04 1b5iA1 TYR 245 HE2 -0.11 0.02 -0.14 -0.04 6.85 6.58 1b5iA1 ASN 246 H -1.10 0.13 -0.02 -0.55 8.53 6.99 1b5iA1 ASN 246 HA -0.20 0.35 0.75 -0.75 4.76 4.91 1b5iA1 ASN 246 HB2 -0.21 -0.01 0.03 -0.04 2.88 2.65 1b5iA1 ASN 246 HB3 -0.28 0.05 -0.18 -0.04 2.79 2.34 1b5iA1 ASN 246 HD21 -0.26 0.02 -0.06 -0.04 7.03 6.68 1b5iA1 ASN 246 HD22 -0.52 0.03 -0.09 -0.04 7.74 7.12 1b5iA1 ASN 247 H -0.04 0.34 -0.46 -0.55 8.53 7.82 1b5iA1 ASN 247 HA 0.03 0.18 0.69 -0.75 4.76 4.92 1b5iA1 ASN 247 HB2 0.17 -0.07 0.06 -0.04 2.88 2.99 1b5iA1 ASN 247 HB3 0.00 -0.11 0.02 -0.04 2.79 2.66 1b5iA1 ASN 247 HD21 0.30 0.03 -0.03 -0.04 7.03 7.29 1b5iA1 ASN 247 HD22 0.15 -0.04 -0.00 -0.04 7.74 7.81 1b5iA1 MET 248 H -0.10 0.20 0.07 -0.55 8.47 8.10 1b5iA1 MET 248 HA -0.03 0.19 0.89 -0.75 4.52 4.82 1b5iA1 MET 248 HB2 -0.28 -0.01 0.02 -0.04 2.15 1.85 1b5iA1 MET 248 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 1b5iA1 MET 248 HG2 -0.06 0.17 -0.33 -0.04 2.63 2.37 1b5iA1 MET 248 HG3 -0.01 0.05 -0.20 -0.04 2.56 2.36 1b5iA1 MET 248 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.97 1b5iA1 PRO 249 HA -0.05 -0.02 0.52 -0.51 4.44 4.37 1b5iA1 PRO 249 HB2 -0.01 -0.08 -0.06 -0.04 2.28 2.09 1b5iA1 PRO 249 HB3 -0.02 -0.16 -0.08 -0.04 2.02 1.72 1b5iA1 PRO 249 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 1b5iA1 PRO 249 HG3 -0.00 0.16 -0.15 -0.04 2.03 2.00 1b5iA1 PRO 249 HD2 0.03 0.20 0.18 -0.04 3.68 4.05 1b5iA1 PRO 249 HD3 -0.01 0.23 0.17 -0.04 3.65 3.99 1b5iA1 ILE 250 H -0.05 0.08 0.18 -0.55 8.25 7.91 1b5iA1 ILE 250 HA -0.03 0.24 0.49 -0.75 4.18 4.13 1b5iA1 ILE 250 HB -0.05 -0.16 0.16 -0.04 1.89 1.80 1b5iA1 ILE 250 HG12 -0.09 0.31 0.16 -0.04 1.49 1.83 1b5iA1 ILE 250 HG13 -0.11 -0.08 0.07 -0.04 1.21 1.05 1b5iA1 ILE 250 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.88 1b5iA1 ILE 250 HD13 -0.09 -0.02 -0.01 -0.04 0.88 0.72 1b5iA1 GLU 251 H -0.01 -0.07 -0.10 -0.55 8.60 7.87 1b5iA1 GLU 251 HA -0.01 0.14 0.34 -0.75 4.29 4.01 1b5iA1 GLU 251 HB2 -0.00 -0.15 0.02 -0.04 2.09 1.92 1b5iA1 GLU 251 HB3 -0.00 0.09 -0.09 -0.04 1.99 1.95 1b5iA1 GLU 251 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1b5iA1 GLU 251 HG3 -0.01 0.10 0.05 -0.04 2.34 2.43 1b5iA1 LEU 252 H 0.02 0.03 -0.37 -0.55 8.37 7.51 1b5iA1 LEU 252 HA 0.00 0.26 1.02 -0.75 4.35 4.88 1b5iA1 LEU 252 HB2 0.02 0.01 -0.02 -0.04 1.64 1.61 1b5iA1 LEU 252 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.62 1b5iA1 LEU 252 HG 0.00 -0.18 -0.16 -0.04 1.64 1.26 1b5iA1 LEU 252 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1b5iA1 LEU 252 HD23 -0.00 0.06 -0.11 -0.04 0.89 0.79 1b5iA1 PHE 253 H 0.15 0.44 0.00 -0.55 8.34 8.38 1b5iA1 PHE 253 HA -0.06 -0.01 0.30 -0.75 4.62 4.10 1b5iA1 PHE 253 HB2 -0.06 0.07 0.02 -0.04 3.15 3.13 1b5iA1 PHE 253 HB3 -0.06 0.09 0.03 -0.04 3.06 3.08 1b5iA1 PHE 253 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.06 1b5iA1 PHE 253 HE2 -0.07 0.04 -0.07 -0.04 7.38 7.24 1b5iA1 PHE 253 HZ -0.06 0.09 -0.07 -0.04 7.32 7.23 1b5iA1 GLN 254 H 0.08 0.19 -0.19 -0.55 8.47 8.01 1b5iA1 GLN 254 HA -0.11 0.14 0.40 -0.75 4.36 4.03 1b5iA1 GLN 254 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 1b5iA1 GLN 254 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1b5iA1 GLN 254 HG2 0.06 0.02 0.03 -0.04 2.40 2.48 1b5iA1 GLN 254 HG3 0.02 0.01 0.01 -0.04 2.39 2.40 1b5iA1 GLN 254 HE21 0.22 0.45 0.07 -0.04 6.97 7.67 1b5iA1 GLN 254 HE22 0.14 -0.03 -0.01 -0.04 7.69 7.76 1b5iA1 LYS 255 H -0.05 0.13 -0.23 -0.55 8.42 7.72 1b5iA1 LYS 255 HA -0.06 0.04 0.33 -0.75 4.32 3.88 1b5iA1 LYS 255 HB2 -0.04 0.17 0.15 -0.04 1.87 2.10 1b5iA1 LYS 255 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.69 1b5iA1 LYS 255 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.43 1b5iA1 LYS 255 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.41 1b5iA1 LYS 255 HD2 -0.01 0.04 0.17 -0.04 1.69 1.84 1b5iA1 LYS 255 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 1b5iA1 LYS 255 HE2 -0.01 0.04 0.07 -0.04 2.99 3.05 1b5iA1 LYS 255 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1b5iA1 LEU 256 H -0.14 0.49 -0.13 -0.55 8.37 8.05 1b5iA1 LEU 256 HA -0.11 -0.02 0.37 -0.75 4.35 3.84 1b5iA1 LEU 256 HB2 -0.30 0.13 0.08 -0.04 1.64 1.51 1b5iA1 LEU 256 HB3 -0.18 -0.00 -0.06 -0.04 1.64 1.36 1b5iA1 LEU 256 HG -0.07 0.15 -0.08 -0.04 1.64 1.61 1b5iA1 LEU 256 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1b5iA1 LEU 256 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 1b5iA1 LYS 257 H -0.39 0.57 -0.19 -0.55 8.42 7.86 1b5iA1 LYS 257 HA -0.25 0.03 0.28 -0.75 4.32 3.63 1b5iA1 LYS 257 HB2 -0.57 0.00 0.08 -0.04 1.87 1.35 1b5iA1 LYS 257 HB3 -0.25 0.09 0.08 -0.04 1.79 1.67 1b5iA1 LYS 257 HG2 -0.13 -0.03 -0.01 -0.04 1.46 1.25 1b5iA1 LYS 257 HG3 -0.12 -0.02 -0.07 -0.04 1.46 1.21 1b5iA1 LYS 257 HD2 -0.18 -0.02 0.10 -0.04 1.69 1.55 1b5iA1 LYS 257 HD3 -0.15 0.00 0.01 -0.04 1.68 1.51 1b5iA1 LYS 257 HE2 -0.06 -0.04 0.03 -0.04 2.99 2.88 1b5iA1 LYS 257 HE3 -0.07 -0.08 0.11 -0.04 2.99 2.90 1b5iA1 LYS 258 H -0.13 0.29 -0.32 -0.55 8.42 7.72 1b5iA1 LYS 258 HA -0.07 0.11 0.73 -0.75 4.32 4.34 1b5iA1 LYS 258 HB2 -0.06 0.03 0.13 -0.04 1.87 1.93 1b5iA1 LYS 258 HB3 -0.05 -0.06 0.09 -0.04 1.79 1.73 1b5iA1 LYS 258 HG2 -0.08 0.13 0.01 -0.04 1.46 1.48 1b5iA1 LYS 258 HG3 -0.05 -0.07 0.00 -0.04 1.46 1.30 1b5iA1 LYS 258 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 1b5iA1 LYS 258 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1b5iA1 LYS 258 HE2 -0.09 -0.06 -0.53 -0.04 2.99 2.26 1b5iA1 LYS 258 HE3 -0.06 -0.03 -0.08 -0.04 2.99 2.78 1b5iA1 GLU 259 H -0.08 0.42 -0.02 -0.55 8.60 8.37 1b5iA1 GLU 259 HA -0.04 0.07 0.56 -0.75 4.29 4.13 1b5iA1 GLU 259 HB2 -0.05 0.08 0.12 -0.04 2.09 2.20 1b5iA1 GLU 259 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.82 1b5iA1 GLU 259 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1b5iA1 GLU 259 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1b5iA1 ILE 260 H -0.08 0.75 0.02 -0.55 8.25 8.39 1b5iA1 ILE 260 HA -0.04 0.17 0.83 -0.75 4.18 4.38 1b5iA1 ILE 260 HB -0.03 -0.09 0.15 -0.04 1.89 1.88 1b5iA1 ILE 260 HG12 -0.06 -0.03 0.05 -0.04 1.49 1.41 1b5iA1 ILE 260 HG13 -0.08 0.03 0.03 -0.04 1.21 1.15 1b5iA1 ILE 260 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1b5iA1 ILE 260 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1b5iA1 PRO 261 HA -0.09 0.07 0.39 -0.51 4.44 4.29 1b5iA1 PRO 261 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.21 1b5iA1 PRO 261 HB3 -0.06 0.21 0.18 -0.04 2.02 2.31 1b5iA1 PRO 261 HG2 -0.04 -0.12 0.07 -0.04 2.03 1.90 1b5iA1 PRO 261 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1b5iA1 PRO 261 HD2 -0.04 0.21 -0.40 -0.04 3.68 3.40 1b5iA1 PRO 261 HD3 -0.06 0.27 -0.46 -0.04 3.65 3.36 1b5iA1 ASN 262 H -0.04 0.09 -0.18 -0.55 8.53 7.86 1b5iA1 ASN 262 HA -0.03 0.11 0.38 -0.75 4.76 4.46 1b5iA1 ASN 262 HB2 -0.03 -0.02 -0.00 -0.04 2.88 2.79 1b5iA1 ASN 262 HB3 -0.03 0.04 0.07 -0.04 2.79 2.83 1b5iA1 ASN 262 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1b5iA1 ASN 262 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 1b5iA1 GLU 263 H -0.06 0.44 -0.29 -0.55 8.60 8.15 1b5iA1 GLU 263 HA -0.07 0.28 0.84 -0.75 4.29 4.58 1b5iA1 GLU 263 HB2 -0.04 0.10 0.08 -0.04 2.09 2.19 1b5iA1 GLU 263 HB3 -0.00 -0.14 0.04 -0.04 1.99 1.84 1b5iA1 GLU 263 HG2 -0.10 0.15 0.07 -0.04 2.34 2.42 1b5iA1 GLU 263 HG3 -0.06 -0.11 -0.11 -0.04 2.34 2.02 1b5iA1 VAL 264 H -0.08 0.36 -0.15 -0.55 8.24 7.82 1b5iA1 VAL 264 HA -0.09 0.03 0.67 -0.75 4.13 3.98 1b5iA1 VAL 264 HB -0.11 0.12 0.15 -0.04 2.12 2.24 1b5iA1 VAL 264 HG13 -0.07 -0.03 -0.19 -0.04 0.97 0.64 1b5iA1 VAL 264 HG23 -0.19 0.01 -0.26 -0.04 0.95 0.48 1b5iA1 ARG 265 H -0.05 0.61 0.33 -0.55 8.46 8.80 1b5iA1 ARG 265 HA 0.01 0.15 0.73 -0.75 4.34 4.47 1b5iA1 ARG 265 HB2 0.06 -0.08 0.05 -0.04 1.90 1.88 1b5iA1 ARG 265 HB3 0.10 -0.01 -0.06 -0.04 1.80 1.79 1b5iA1 ARG 265 HG2 -0.04 0.12 -0.05 -0.04 1.67 1.66 1b5iA1 ARG 265 HG3 0.10 -0.07 -0.08 -0.04 1.67 1.57 1b5iA1 ARG 265 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.11 1b5iA1 ARG 265 HD3 -0.01 0.07 -0.33 -0.04 3.22 2.92 1b5iA1 VAL 266 H 0.01 0.26 0.10 -0.55 8.24 8.06 1b5iA1 VAL 266 HA 0.02 0.24 0.85 -0.75 4.13 4.48 1b5iA1 VAL 266 HB 0.03 -0.00 0.09 -0.04 2.12 2.20 1b5iA1 VAL 266 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1b5iA1 VAL 266 HG23 0.13 -0.01 -0.28 -0.04 0.95 0.75 1b5iA1 ASP 267 H -0.01 0.44 0.16 -0.55 8.40 8.44 1b5iA1 ASP 267 HA -0.02 0.18 0.87 -0.75 4.63 4.90 1b5iA1 ASP 267 HB2 -0.06 -0.07 -0.01 -0.04 2.71 2.53 1b5iA1 ASP 267 HB3 -0.05 0.20 0.14 -0.04 2.70 2.95 1b5iA1 PRO 268 HA 0.01 0.05 0.42 -0.51 4.44 4.41 1b5iA1 PRO 268 HB2 0.02 0.00 -0.05 -0.04 2.28 2.21 1b5iA1 PRO 268 HB3 -0.13 0.00 0.06 -0.04 2.02 1.91 1b5iA1 PRO 268 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1b5iA1 PRO 268 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 1b5iA1 PRO 268 HD2 -0.03 0.22 0.19 -0.04 3.68 4.02 1b5iA1 PRO 268 HD3 -0.03 0.15 0.23 -0.04 3.65 3.96 1b5iA1 TYR 269 H 0.26 0.31 0.21 -0.55 8.29 8.52 1b5iA1 TYR 269 HA 0.06 0.25 0.72 -0.75 4.56 4.84 1b5iA1 TYR 269 HB2 0.07 0.02 -0.46 -0.04 3.06 2.65 1b5iA1 TYR 269 HB3 0.16 0.02 -0.31 -0.04 2.98 2.81 1b5iA1 TYR 269 HD2 0.05 0.16 -0.27 -0.04 7.15 7.04 1b5iA1 TYR 269 HE2 -0.13 0.06 -0.21 -0.04 6.85 6.53 1b5iA1 LEU 270 H 0.15 0.73 0.16 -0.55 8.37 8.87 1b5iA1 LEU 270 HA -0.03 0.13 0.68 -0.75 4.35 4.37 1b5iA1 LEU 270 HB2 0.01 0.09 0.11 -0.04 1.64 1.82 1b5iA1 LEU 270 HB3 -0.02 -0.09 0.15 -0.04 1.64 1.64 1b5iA1 LEU 270 HG 0.13 0.03 -0.17 -0.04 1.64 1.60 1b5iA1 LEU 270 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1b5iA1 LEU 270 HD23 -0.29 0.03 -0.22 -0.04 0.89 0.37 1b5iA1 CYS 271 H 0.00 0.55 0.03 -0.55 8.50 8.53 1b5iA1 CYS 271 HA 0.06 0.32 1.11 -0.75 4.58 5.32 1b5iA1 CYS 271 HB2 -0.77 -0.07 -0.11 -0.04 2.97 1.98 1b5iA1 CYS 271 HB3 -0.64 0.01 -0.12 -0.04 2.97 2.18 1b5iA1 THR 272 H 0.31 0.55 0.35 -0.55 8.28 8.94 1b5iA1 THR 272 HA 0.36 0.19 1.23 -0.75 4.39 5.41 1b5iA1 THR 272 HB 0.38 -0.09 0.12 -0.04 4.32 4.69 1b5iA1 THR 272 HG23 0.15 0.02 -0.12 -0.04 1.22 1.23 1b5iA1 TYR 273 H 0.08 0.71 0.40 -0.55 8.29 8.92 1b5iA1 TYR 273 HA 0.04 0.24 0.94 -0.75 4.56 5.03 1b5iA1 TYR 273 HB2 -1.14 -0.03 0.08 -0.04 3.06 1.93 1b5iA1 TYR 273 HB3 -1.35 -0.13 0.20 -0.04 2.98 1.67 1b5iA1 TYR 273 HD2 -0.49 -0.01 -0.13 -0.04 7.15 6.48 1b5iA1 TYR 273 HE2 -0.09 -0.04 -0.07 -0.04 6.85 6.61 1b5iA1 TYR 274 H -0.44 0.68 0.33 -0.55 8.29 8.31 1b5iA1 TYR 274 HA -0.05 0.13 0.70 -0.75 4.56 4.58 1b5iA1 TYR 274 HB2 0.01 0.09 -0.31 -0.04 3.06 2.81 1b5iA1 TYR 274 HB3 0.04 -0.03 -0.30 -0.04 2.98 2.65 1b5iA1 TYR 274 HD2 0.04 0.09 -0.50 -0.04 7.15 6.73 1b5iA1 TYR 274 HE2 0.09 -0.02 -0.20 -0.04 6.85 6.68 1b5iA1 TYR 275 H 0.24 0.71 0.21 -0.55 8.29 8.90 1b5iA1 TYR 275 HA -0.02 0.15 0.91 -0.75 4.56 4.84 1b5iA1 TYR 275 HB2 0.25 0.03 0.06 -0.04 3.06 3.36 1b5iA1 TYR 275 HB3 0.22 0.04 -0.09 -0.04 2.98 3.11 1b5iA1 TYR 275 HD2 0.08 0.08 -0.22 -0.04 7.15 7.05 1b5iA1 TYR 275 HE2 0.01 -0.04 -0.12 -0.04 6.85 6.67 1b5iA1 GLU 276 H -0.06 0.69 0.18 -0.55 8.60 8.86 1b5iA1 GLU 276 HA 0.18 0.03 0.74 -0.75 4.29 4.48 1b5iA1 GLU 276 HB2 -0.12 -0.10 -0.07 -0.04 2.09 1.77 1b5iA1 GLU 276 HB3 -0.08 0.04 0.07 -0.04 1.99 1.98 1b5iA1 GLU 276 HG2 0.26 0.09 -0.44 -0.04 2.34 2.21 1b5iA1 GLU 276 HG3 0.09 -0.04 -0.15 -0.04 2.34 2.20 1b5iA1 ILE 277 H 0.04 0.26 0.25 -0.55 8.25 8.25 1b5iA1 ILE 277 HA -0.14 0.09 0.81 -0.75 4.18 4.19 1b5iA1 ILE 277 HB -0.05 0.20 0.08 -0.04 1.89 2.08 1b5iA1 ILE 277 HG12 -0.13 -0.06 -0.12 -0.04 1.49 1.14 1b5iA1 ILE 277 HG13 0.04 -0.10 -0.24 -0.04 1.21 0.87 1b5iA1 ILE 277 HG23 -0.16 0.00 -0.23 -0.04 0.93 0.50 1b5iA1 ILE 277 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.68 1b5iA1 ASN 278 H -0.48 0.56 0.22 -0.55 8.53 8.28 1b5iA1 ASN 278 HA -0.25 0.15 0.57 -0.75 4.76 4.48 1b5iA1 ASN 278 HB2 -1.91 -0.03 -0.09 -0.04 2.88 0.81 1b5iA1 ASN 278 HB3 -0.65 0.04 0.28 -0.04 2.79 2.41 1b5iA1 ASN 278 HD21 -0.40 -0.06 0.08 -0.04 7.03 6.62 1b5iA1 ASN 278 HD22 -0.62 0.39 0.20 -0.04 7.74 7.66 1b5iA1 ASN 279 H -0.01 0.74 0.25 -0.55 8.53 8.96 1b5iA1 ASN 279 HA 0.01 0.16 0.33 -0.75 4.76 4.51 1b5iA1 ASN 279 HB2 0.07 0.19 -0.16 -0.04 2.88 2.95 1b5iA1 ASN 279 HB3 0.07 -0.13 0.04 -0.04 2.79 2.73 1b5iA1 ASN 279 HD21 -0.06 0.22 0.20 -0.04 7.03 7.35 1b5iA1 ASN 279 HD22 -0.02 0.37 0.14 -0.04 7.74 8.20 1b5iA1 GLN 280 H -0.06 0.11 -0.30 -0.55 8.47 7.67 1b5iA1 GLN 280 HA -0.02 0.13 0.66 -0.75 4.36 4.37 1b5iA1 GLN 280 HB2 -0.13 0.04 -0.01 -0.04 2.15 2.00 1b5iA1 GLN 280 HB3 -0.06 -0.08 0.17 -0.04 2.02 2.01 1b5iA1 GLN 280 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 1b5iA1 GLN 280 HG3 0.05 0.21 0.10 -0.04 2.39 2.70 1b5iA1 GLN 280 HE21 0.06 0.02 0.00 -0.04 6.97 7.01 1b5iA1 GLN 280 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 1b5iA1 LYS 281 H -0.05 0.43 -0.34 -0.55 8.42 7.90 1b5iA1 LYS 281 HA -0.04 0.12 1.10 -0.75 4.32 4.75 1b5iA1 LYS 281 HB2 -0.12 0.01 -0.01 -0.04 1.87 1.71 1b5iA1 LYS 281 HB3 -0.03 0.08 0.16 -0.04 1.79 1.95 1b5iA1 LYS 281 HG2 0.02 0.16 -0.05 -0.04 1.46 1.55 1b5iA1 LYS 281 HG3 -0.03 -0.06 0.07 -0.04 1.46 1.39 1b5iA1 LYS 281 HD2 -0.07 0.17 0.05 -0.04 1.69 1.81 1b5iA1 LYS 281 HD3 0.10 -0.05 -0.01 -0.04 1.68 1.67 1b5iA1 LYS 281 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 1b5iA1 LYS 281 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1b5iA1 ALA 282 H -0.03 0.16 0.15 -0.55 8.40 8.14 1b5iA1 ALA 282 HA -0.09 -0.18 0.42 -0.75 4.34 3.74 1b5iA1 ALA 282 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1b5iA1 PRO 283 HA -0.15 -0.02 0.40 -0.51 4.44 4.16 1b5iA1 PRO 283 HB2 -0.15 0.01 0.17 -0.04 2.28 2.28 1b5iA1 PRO 283 HB3 -0.04 0.05 0.14 -0.04 2.02 2.12 1b5iA1 PRO 283 HG2 -1.07 0.04 -0.05 -0.04 2.03 0.91 1b5iA1 PRO 283 HG3 -0.24 0.04 0.07 -0.04 2.03 1.86 1b5iA1 PRO 283 HD2 -0.66 0.12 0.27 -0.04 3.68 3.37 1b5iA1 PRO 283 HD3 -0.17 0.09 0.24 -0.04 3.65 3.77 1b5iA1 PHE 284 H -0.26 0.63 0.19 -0.55 8.34 8.34 1b5iA1 PHE 284 HA -0.15 0.02 0.41 -0.75 4.62 4.15 1b5iA1 PHE 284 HB2 -0.17 0.41 0.17 -0.04 3.15 3.52 1b5iA1 PHE 284 HB3 -0.17 -0.07 0.06 -0.04 3.06 2.84 1b5iA1 PHE 284 HD2 -0.27 0.12 -0.06 -0.04 7.28 7.04 1b5iA1 PHE 284 HE2 -0.66 -0.02 -0.06 -0.04 7.38 6.59 1b5iA1 PHE 284 HZ -0.60 -0.07 -0.08 -0.04 7.32 6.52 1b5iA1 ASN 285 H -0.05 -0.06 -0.62 -0.55 8.53 7.26 1b5iA1 ASN 285 HA 0.01 0.36 0.60 -0.75 4.76 4.98 1b5iA1 ASN 285 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.90 1b5iA1 ASN 285 HB3 -0.01 0.08 -0.21 -0.04 2.79 2.61 1b5iA1 ASN 285 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.86 1b5iA1 ASN 285 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.69 1b5iA1 ASP 286 H -0.06 0.35 -0.37 -0.55 8.40 7.77 1b5iA1 ASP 286 HA -0.02 0.10 0.79 -0.75 4.63 4.74 1b5iA1 ASP 286 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 1b5iA1 ASP 286 HB3 -0.05 0.08 0.23 -0.04 2.70 2.91 1b5iA1 VAL 287 H -0.01 0.19 0.15 -0.55 8.24 8.02 1b5iA1 VAL 287 HA -0.01 0.21 0.25 -0.75 4.13 3.83 1b5iA1 VAL 287 HB 0.01 0.05 0.15 -0.04 2.12 2.29 1b5iA1 VAL 287 HG13 0.01 -0.02 0.02 -0.04 0.97 0.94 1b5iA1 VAL 287 HG23 0.00 0.06 -0.00 -0.04 0.95 0.97 1b5iA1 ARG 288 H -0.01 0.07 -0.23 -0.55 8.46 7.74 1b5iA1 ARG 288 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1b5iA1 ARG 288 HB2 0.00 0.02 0.01 -0.04 1.90 1.89 1b5iA1 ARG 288 HB3 0.00 0.07 0.00 -0.04 1.80 1.84 1b5iA1 ARG 288 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1b5iA1 ARG 288 HG3 -0.00 -0.10 0.05 -0.04 1.67 1.58 1b5iA1 ARG 288 HD2 0.01 0.06 -0.03 -0.04 3.22 3.22 1b5iA1 ARG 288 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1b5iA1 VAL 289 H -0.05 0.21 -0.19 -0.55 8.24 7.66 1b5iA1 VAL 289 HA -0.13 0.03 0.48 -0.75 4.13 3.76 1b5iA1 VAL 289 HB -0.13 0.21 0.15 -0.04 2.12 2.30 1b5iA1 VAL 289 HG13 -0.37 -0.02 -0.17 -0.04 0.97 0.38 1b5iA1 VAL 289 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.90 1b5iA1 ARG 290 H -0.05 0.40 -0.11 -0.55 8.46 8.14 1b5iA1 ARG 290 HA -0.07 -0.02 0.33 -0.75 4.34 3.83 1b5iA1 ARG 290 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 1b5iA1 ARG 290 HB3 -0.04 0.14 0.08 -0.04 1.80 1.94 1b5iA1 ARG 290 HG2 0.04 -0.14 0.01 -0.04 1.67 1.54 1b5iA1 ARG 290 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 1b5iA1 ARG 290 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 1b5iA1 ARG 290 HD3 0.02 0.19 0.04 -0.04 3.22 3.44 1b5iA1 THR 291 H -0.06 0.71 -0.11 -0.55 8.28 8.27 1b5iA1 THR 291 HA -0.14 0.02 0.39 -0.75 4.39 3.91 1b5iA1 THR 291 HB -0.05 0.03 0.10 -0.04 4.32 4.36 1b5iA1 THR 291 HG23 -0.10 -0.04 -0.07 -0.04 1.22 0.97 1b5iA1 ALA 292 H -0.09 0.53 -0.22 -0.55 8.40 8.07 1b5iA1 ALA 292 HA -0.06 -0.07 0.44 -0.75 4.34 3.91 1b5iA1 ALA 292 HB3 -0.11 0.04 0.13 -0.04 1.41 1.43 1b5iA1 LEU 293 H -0.19 0.58 -0.13 -0.55 8.37 8.08 1b5iA1 LEU 293 HA -0.48 -0.04 0.36 -0.75 4.35 3.43 1b5iA1 LEU 293 HB2 -0.18 0.20 0.08 -0.04 1.64 1.69 1b5iA1 LEU 293 HB3 -0.34 -0.09 -0.10 -0.04 1.64 1.07 1b5iA1 LEU 293 HG -0.39 0.15 0.00 -0.04 1.64 1.36 1b5iA1 LEU 293 HD13 -0.43 -0.02 -0.14 -0.04 0.93 0.30 1b5iA1 LEU 293 HD23 -1.32 -0.03 -0.10 -0.04 0.89 -0.60 1b5iA1 LYS 294 H -0.07 0.56 -0.22 -0.55 8.42 8.13 1b5iA1 LYS 294 HA 0.10 -0.04 0.43 -0.75 4.32 4.05 1b5iA1 LYS 294 HB2 -0.09 0.11 0.08 -0.04 1.87 1.94 1b5iA1 LYS 294 HB3 -0.26 0.10 0.15 -0.04 1.79 1.74 1b5iA1 LYS 294 HG2 -0.68 -0.04 -0.23 -0.04 1.46 0.47 1b5iA1 LYS 294 HG3 -0.11 -0.06 0.11 -0.04 1.46 1.36 1b5iA1 LYS 294 HD2 -0.11 -0.09 0.03 -0.04 1.69 1.47 1b5iA1 LYS 294 HD3 -0.15 0.08 0.06 -0.04 1.68 1.62 1b5iA1 LYS 294 HE2 -0.53 0.08 0.03 -0.04 2.99 2.53 1b5iA1 LYS 294 HE3 -1.51 -0.11 -0.03 -0.04 2.99 1.30 1b5iA1 LEU 295 H -0.16 0.63 -0.05 -0.55 8.37 8.25 1b5iA1 LEU 295 HA -0.27 0.06 0.66 -0.75 4.35 4.06 1b5iA1 LEU 295 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 1b5iA1 LEU 295 HB3 0.03 -0.11 0.01 -0.04 1.64 1.52 1b5iA1 LEU 295 HG -0.34 0.24 0.07 -0.04 1.64 1.57 1b5iA1 LEU 295 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 1b5iA1 LEU 295 HD23 -0.73 -0.03 -0.01 -0.04 0.89 0.08 1b5iA1 ALA 296 H 0.10 0.55 -0.15 -0.55 8.40 8.36 1b5iA1 ALA 296 HA 0.15 -0.00 0.36 -0.75 4.34 4.09 1b5iA1 ALA 296 HB3 0.18 -0.02 -0.03 -0.04 1.41 1.51 1b5iA1 LEU 297 H 0.34 0.36 -0.41 -0.55 8.37 8.11 1b5iA1 LEU 297 HA -0.04 -0.07 0.44 -0.75 4.35 3.92 1b5iA1 LEU 297 HB2 0.29 0.14 0.07 -0.04 1.64 2.11 1b5iA1 LEU 297 HB3 0.17 0.16 0.06 -0.04 1.64 1.99 1b5iA1 LEU 297 HG -0.26 -0.10 -0.03 -0.04 1.64 1.20 1b5iA1 LEU 297 HD13 -0.11 0.00 -0.09 -0.04 0.93 0.69 1b5iA1 LEU 297 HD23 0.08 -0.02 -0.35 -0.04 0.89 0.56 1b5iA1 ASP 298 H -0.00 0.10 0.13 -0.55 8.40 8.08 1b5iA1 ASP 298 HA 0.09 0.22 0.76 -0.75 4.63 4.95 1b5iA1 ASP 298 HB2 0.05 0.19 0.11 -0.04 2.71 3.02 1b5iA1 ASP 298 HB3 0.01 -0.08 0.26 -0.04 2.70 2.85 1b5iA1 ARG 299 H 0.13 0.43 0.14 -0.55 8.46 8.61 1b5iA1 ARG 299 HA 0.08 0.04 0.37 -0.75 4.34 4.07 1b5iA1 ARG 299 HB2 0.18 0.00 0.13 -0.04 1.90 2.17 1b5iA1 ARG 299 HB3 0.17 -0.03 0.12 -0.04 1.80 2.02 1b5iA1 ARG 299 HG2 0.19 0.08 0.16 -0.04 1.67 2.05 1b5iA1 ARG 299 HG3 0.20 0.04 0.03 -0.04 1.67 1.90 1b5iA1 ARG 299 HD2 0.49 -0.05 0.07 -0.04 3.22 3.69 1b5iA1 ARG 299 HD3 0.46 -0.08 0.04 -0.04 3.22 3.61 1b5iA1 ASP 300 H 0.05 0.15 -0.11 -0.55 8.40 7.94 1b5iA1 ASP 300 HA 0.02 0.09 0.50 -0.75 4.63 4.49 1b5iA1 ASP 300 HB2 0.00 0.09 0.10 -0.04 2.71 2.86 1b5iA1 ASP 300 HB3 0.01 -0.03 0.07 -0.04 2.70 2.72 1b5iA1 ILE 301 H 0.01 0.15 -0.23 -0.55 8.25 7.64 1b5iA1 ILE 301 HA -0.01 0.06 0.47 -0.75 4.18 3.95 1b5iA1 ILE 301 HB -0.01 0.13 0.17 -0.04 1.89 2.14 1b5iA1 ILE 301 HG12 -0.00 0.02 0.03 -0.04 1.49 1.49 1b5iA1 ILE 301 HG13 0.01 -0.09 0.04 -0.04 1.21 1.13 1b5iA1 ILE 301 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 1b5iA1 ILE 301 HD13 0.01 0.02 0.04 -0.04 0.88 0.90 1b5iA1 ILE 302 H -0.01 0.51 -0.06 -0.55 8.25 8.14 1b5iA1 ILE 302 HA -0.05 -0.02 0.43 -0.75 4.18 3.79 1b5iA1 ILE 302 HB 0.02 0.08 0.11 -0.04 1.89 2.05 1b5iA1 ILE 302 HG12 -0.06 -0.04 -0.03 -0.04 1.49 1.32 1b5iA1 ILE 302 HG13 -0.05 -0.01 0.03 -0.04 1.21 1.15 1b5iA1 ILE 302 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1b5iA1 ILE 302 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.66 1b5iA1 VAL 303 H -0.01 0.82 0.00 -0.55 8.24 8.51 1b5iA1 VAL 303 HA -0.18 -0.03 0.45 -0.75 4.13 3.61 1b5iA1 VAL 303 HB -0.00 0.10 0.12 -0.04 2.12 2.29 1b5iA1 VAL 303 HG13 -0.08 -0.05 -0.27 -0.04 0.97 0.53 1b5iA1 VAL 303 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.83 1b5iA1 ASN 304 H -0.03 0.53 0.06 -0.55 8.53 8.55 1b5iA1 ASN 304 HA -0.05 0.12 0.99 -0.75 4.76 5.06 1b5iA1 ASN 304 HB2 -0.01 0.04 0.02 -0.04 2.88 2.88 1b5iA1 ASN 304 HB3 -0.02 -0.00 0.12 -0.04 2.79 2.85 1b5iA1 ASN 304 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1b5iA1 ASN 304 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 1b5iA1 LYS 305 H -0.04 0.30 -0.08 -0.55 8.42 8.05 1b5iA1 LYS 305 HA -0.02 0.19 0.92 -0.75 4.32 4.66 1b5iA1 LYS 305 HB2 -0.02 0.10 0.29 -0.04 1.87 2.19 1b5iA1 LYS 305 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 1b5iA1 LYS 305 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.35 1b5iA1 LYS 305 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.37 1b5iA1 LYS 305 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 1b5iA1 LYS 305 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1b5iA1 LYS 305 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1b5iA1 LYS 305 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.92 1b5iA1 VAL 306 H -0.05 0.63 0.24 -0.55 8.24 8.50 1b5iA1 VAL 306 HA -0.04 0.13 0.43 -0.75 4.13 3.88 1b5iA1 VAL 306 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 1b5iA1 VAL 306 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 1b5iA1 VAL 306 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 1b5iA1 LYS 307 H -0.10 0.33 -0.11 -0.55 8.42 7.99 1b5iA1 LYS 307 HA -0.13 0.06 0.70 -0.75 4.32 4.20 1b5iA1 LYS 307 HB2 -0.20 -0.06 -0.00 -0.04 1.87 1.56 1b5iA1 LYS 307 HB3 -0.23 0.14 0.24 -0.04 1.79 1.90 1b5iA1 LYS 307 HG2 -0.49 -0.06 -0.03 -0.04 1.46 0.84 1b5iA1 LYS 307 HG3 -0.31 -0.01 -0.28 -0.04 1.46 0.82 1b5iA1 LYS 307 HD2 -0.26 -0.01 -0.04 -0.04 1.69 1.34 1b5iA1 LYS 307 HD3 -0.25 -0.01 -0.04 -0.04 1.68 1.34 1b5iA1 LYS 307 HE2 -0.21 -0.05 -0.04 -0.04 2.99 2.65 1b5iA1 LYS 307 HE3 -0.75 0.02 -0.06 -0.04 2.99 2.15 1b5iA1 ASN 308 H -0.14 0.54 0.07 -0.55 8.53 8.45 1b5iA1 ASN 308 HA -0.09 0.04 0.44 -0.75 4.76 4.40 1b5iA1 ASN 308 HB2 -0.04 0.18 -0.27 -0.04 2.88 2.71 1b5iA1 ASN 308 HB3 -0.01 0.06 -0.12 -0.04 2.79 2.67 1b5iA1 ASN 308 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1b5iA1 ASN 308 HD22 -0.03 -0.03 0.12 -0.04 7.74 7.76 1b5iA1 GLN 309 H -0.23 -0.00 0.00 -0.55 8.47 7.69 1b5iA1 GLN 309 HA -0.11 0.28 0.83 -0.75 4.36 4.60 1b5iA1 GLN 309 HB2 -0.43 -0.09 -0.03 -0.04 2.15 1.55 1b5iA1 GLN 309 HB3 -0.82 0.02 0.07 -0.04 2.02 1.24 1b5iA1 GLN 309 HG2 -0.94 0.07 -0.19 -0.04 2.40 1.29 1b5iA1 GLN 309 HG3 -0.37 0.14 -0.47 -0.04 2.39 1.65 1b5iA1 GLN 309 HE21 -0.26 0.08 -0.36 -0.04 6.97 6.39 1b5iA1 GLN 309 HE22 -0.26 0.08 -0.21 -0.04 7.69 7.25 1b5iA1 GLY 310 H -0.11 0.06 -0.01 -0.55 8.43 7.83 1b5iA1 GLY 310 HA2 -0.03 0.05 0.25 -0.51 4.01 3.77 1b5iA1 GLY 310 HA3 -0.03 0.21 0.75 -0.51 4.01 4.43 1b5iA1 ASP 311 H -0.22 -0.14 -0.04 -0.55 8.40 7.45 1b5iA1 ASP 311 HA -0.03 0.19 0.45 -0.75 4.63 4.49 1b5iA1 ASP 311 HB2 -0.60 -0.07 -0.05 -0.04 2.71 1.95 1b5iA1 ASP 311 HB3 -0.31 0.15 0.02 -0.04 2.70 2.52 1b5iA1 LEU 312 H 0.16 0.44 0.28 -0.55 8.37 8.71 1b5iA1 LEU 312 HA 0.09 0.24 1.01 -0.75 4.35 4.94 1b5iA1 LEU 312 HB2 0.35 -0.06 0.14 -0.04 1.64 2.03 1b5iA1 LEU 312 HB3 0.30 0.09 -0.04 -0.04 1.64 1.95 1b5iA1 LEU 312 HG 0.10 0.03 -0.04 -0.04 1.64 1.69 1b5iA1 LEU 312 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 1b5iA1 LEU 312 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 1b5iA1 PRO 313 HA 0.12 0.17 0.53 -0.51 4.44 4.75 1b5iA1 PRO 313 HB2 0.51 0.05 -0.01 -0.04 2.28 2.78 1b5iA1 PRO 313 HB3 0.24 -0.02 0.04 -0.04 2.02 2.24 1b5iA1 PRO 313 HG2 0.14 0.04 0.05 -0.04 2.03 2.22 1b5iA1 PRO 313 HG3 0.09 -0.01 -0.01 -0.04 2.03 2.07 1b5iA1 PRO 313 HD2 0.17 0.11 0.19 -0.04 3.68 4.10 1b5iA1 PRO 313 HD3 0.08 0.21 0.18 -0.04 3.65 4.08 1b5iA1 ALA 314 H -0.02 0.51 0.04 -0.55 8.40 8.39 1b5iA1 ALA 314 HA -0.71 0.13 0.79 -0.75 4.34 3.80 1b5iA1 ALA 314 HB3 -0.67 -0.03 -0.30 -0.04 1.41 0.37 1b5iA1 TYR 315 H -0.70 0.07 0.11 -0.55 8.29 7.22 1b5iA1 TYR 315 HA 0.08 0.26 0.76 -0.75 4.56 4.91 1b5iA1 TYR 315 HB2 -0.80 -0.03 0.13 -0.04 3.06 2.32 1b5iA1 TYR 315 HB3 -1.57 0.06 -0.14 -0.04 2.98 1.29 1b5iA1 TYR 315 HD2 -0.80 0.05 -0.22 -0.04 7.15 6.15 1b5iA1 TYR 315 HE2 -0.13 -0.00 -0.18 -0.04 6.85 6.50 1b5iA1 SER 316 H -0.22 0.11 0.05 -0.55 8.46 7.85 1b5iA1 SER 316 HA 0.04 0.19 0.61 -0.75 4.49 4.58 1b5iA1 SER 316 HB2 -0.07 -0.15 0.03 -0.04 3.95 3.72 1b5iA1 SER 316 HB3 -0.11 0.04 -0.19 -0.04 3.93 3.62 1b5iA1 TYR 317 H 0.06 0.06 0.03 -0.55 8.29 7.89 1b5iA1 TYR 317 HA -0.15 0.15 0.54 -0.75 4.56 4.35 1b5iA1 TYR 317 HB2 -0.19 0.03 -0.05 -0.04 3.06 2.80 1b5iA1 TYR 317 HB3 -0.11 -0.11 0.08 -0.04 2.98 2.80 1b5iA1 TYR 317 HD2 -0.26 -0.02 -0.15 -0.04 7.15 6.68 1b5iA1 TYR 317 HE2 -0.36 0.09 -0.15 -0.04 6.85 6.40 1b5iA1 THR 318 H -0.13 -0.00 0.00 -0.55 8.28 7.60 1b5iA1 THR 318 HA -1.40 0.11 0.32 -0.75 4.39 2.67 1b5iA1 THR 318 HB -0.27 -0.05 0.01 -0.04 4.32 3.97 1b5iA1 THR 318 HG23 -0.46 0.05 -0.14 -0.04 1.22 0.63 1b5iA1 PRO 319 HA -1.03 0.15 0.37 -0.51 4.44 3.42 1b5iA1 PRO 319 HB2 -1.16 -0.13 -0.05 -0.04 2.28 0.91 1b5iA1 PRO 319 HB3 -0.95 0.13 0.07 -0.04 2.02 1.23 1b5iA1 PRO 319 HG2 -0.52 -0.04 -0.15 -0.04 2.03 1.28 1b5iA1 PRO 319 HG3 -0.43 0.15 -0.17 -0.04 2.03 1.53 1b5iA1 PRO 319 HD2 -1.13 -0.01 0.10 -0.04 3.68 2.59 1b5iA1 PRO 319 HD3 -2.53 0.20 0.14 -0.04 3.65 1.41 1b5iA1 PRO 320 HA -0.28 0.04 0.17 -0.51 4.44 3.87 1b5iA1 PRO 320 HB2 -0.06 0.06 -0.04 -0.04 2.28 2.21 1b5iA1 PRO 320 HB3 -0.09 -0.02 0.03 -0.04 2.02 1.90 1b5iA1 PRO 320 HG2 -0.21 0.06 0.02 -0.04 2.03 1.86 1b5iA1 PRO 320 HG3 -0.35 0.04 0.02 -0.04 2.03 1.70 1b5iA1 PRO 320 HD2 -1.49 0.11 0.17 -0.04 3.68 2.43 1b5iA1 PRO 320 HD3 -1.22 0.18 0.15 -0.04 3.65 2.72 1b5iA1 TYR 321 H -0.80 0.06 -0.48 -0.55 8.29 6.52 1b5iA1 TYR 321 HA -0.09 0.20 0.65 -0.75 4.56 4.56 1b5iA1 TYR 321 HB2 -0.06 0.01 0.08 -0.04 3.06 3.04 1b5iA1 TYR 321 HB3 -0.08 0.02 -0.03 -0.04 2.98 2.84 1b5iA1 TYR 321 HD2 -0.14 -0.02 -0.13 -0.04 7.15 6.82 1b5iA1 TYR 321 HE2 -0.12 0.00 -0.14 -0.04 6.85 6.56 1b5iA1 THR 322 H -0.41 0.37 -0.34 -0.55 8.28 7.35 1b5iA1 THR 322 HA -0.16 0.01 0.33 -0.75 4.39 3.82 1b5iA1 THR 322 HB -0.28 -0.03 -0.11 -0.04 4.32 3.87 1b5iA1 THR 322 HG23 -0.19 0.02 -0.32 -0.04 1.22 0.68 1b5iA1 ASP 323 H -0.04 0.09 0.01 -0.55 8.40 7.91 1b5iA1 ASP 323 HA 0.00 0.06 0.52 -0.75 4.63 4.46 1b5iA1 ASP 323 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 1b5iA1 ASP 323 HB3 -0.00 0.22 0.13 -0.04 2.70 3.01 1b5iA1 GLY 324 H 0.01 0.20 0.16 -0.55 8.43 8.25 1b5iA1 GLY 324 HA2 0.04 -0.02 0.28 -0.51 4.01 3.81 1b5iA1 GLY 324 HA3 0.05 0.10 0.69 -0.51 4.01 4.34 1b5iA1 ALA 325 H -0.05 0.57 -0.18 -0.55 8.40 8.20 1b5iA1 ALA 325 HA 0.00 0.06 0.76 -0.75 4.34 4.41 1b5iA1 ALA 325 HB3 -0.15 0.02 -0.09 -0.04 1.41 1.15 1b5iA1 LYS 326 H 0.02 0.19 -0.08 -0.55 8.42 8.00 1b5iA1 LYS 326 HA 0.00 0.21 0.75 -0.75 4.32 4.53 1b5iA1 LYS 326 HB2 0.02 -0.03 0.03 -0.04 1.87 1.84 1b5iA1 LYS 326 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 1b5iA1 LYS 326 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1b5iA1 LYS 326 HG3 0.01 0.06 -0.39 -0.04 1.46 1.11 1b5iA1 LYS 326 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.54 1b5iA1 LYS 326 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1b5iA1 LYS 326 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1b5iA1 LYS 326 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 1b5iA1 LEU 327 H -0.00 0.21 -0.10 -0.55 8.37 7.93 1b5iA1 LEU 327 HA 0.02 0.07 0.68 -0.75 4.35 4.37 1b5iA1 LEU 327 HB2 0.08 0.02 -0.08 -0.04 1.64 1.62 1b5iA1 LEU 327 HB3 0.10 0.06 -0.11 -0.04 1.64 1.65 1b5iA1 LEU 327 HG -0.07 -0.01 -0.15 -0.04 1.64 1.38 1b5iA1 LEU 327 HD13 -0.15 -0.00 -0.17 -0.04 0.93 0.57 1b5iA1 LEU 327 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.64 1b5iA1 VAL 328 H 0.02 0.14 0.13 -0.55 8.24 7.98 1b5iA1 VAL 328 HA -0.05 0.12 0.68 -0.75 4.13 4.13 1b5iA1 VAL 328 HB -0.01 -0.02 0.13 -0.04 2.12 2.17 1b5iA1 VAL 328 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.69 1b5iA1 VAL 328 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1b5iA1 GLU 329 H -0.21 0.16 0.07 -0.55 8.60 8.08 1b5iA1 GLU 329 HA -0.91 0.10 0.46 -0.75 4.29 3.19 1b5iA1 GLU 329 HB2 -0.67 0.00 0.05 -0.04 2.09 1.43 1b5iA1 GLU 329 HB3 -0.31 -0.05 0.12 -0.04 1.99 1.71 1b5iA1 GLU 329 HG2 -0.40 0.12 -0.18 -0.04 2.34 1.84 1b5iA1 GLU 329 HG3 -1.17 -0.00 -0.04 -0.04 2.34 1.09 1b5iA1 PRO 330 HA -0.20 0.05 0.47 -0.51 4.44 4.24 1b5iA1 PRO 330 HB2 -0.58 -0.11 0.04 -0.04 2.28 1.58 1b5iA1 PRO 330 HB3 -0.12 0.08 0.13 -0.04 2.02 2.07 1b5iA1 PRO 330 HG2 -1.42 -0.07 0.08 -0.04 2.03 0.58 1b5iA1 PRO 330 HG3 -0.31 0.20 0.13 -0.04 2.03 2.02 1b5iA1 PRO 330 HD2 -0.82 0.03 0.21 -0.04 3.68 3.06 1b5iA1 PRO 330 HD3 -0.19 0.28 0.25 -0.04 3.65 3.95 1b5iA1 GLU 331 H -0.15 0.15 0.16 -0.55 8.60 8.21 1b5iA1 GLU 331 HA -0.14 0.13 0.40 -0.75 4.29 3.92 1b5iA1 GLU 331 HB2 0.03 -0.01 0.15 -0.04 2.09 2.23 1b5iA1 GLU 331 HB3 0.20 0.01 0.04 -0.04 1.99 2.20 1b5iA1 GLU 331 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1b5iA1 GLU 331 HG3 0.11 0.01 0.04 -0.04 2.34 2.46 1b5iA1 TRP 332 H -0.41 0.10 -0.14 -0.55 7.97 6.98 1b5iA1 TRP 332 HA -2.67 0.02 0.25 -0.75 4.62 1.46 1b5iA1 TRP 332 HB2 -0.76 0.07 0.06 -0.04 3.23 2.55 1b5iA1 TRP 332 HB3 -0.98 -0.02 0.08 -0.04 3.23 2.26 1b5iA1 TRP 332 HD1 -0.20 -0.06 0.01 -0.04 7.22 6.93 1b5iA1 TRP 332 HE1 -0.04 0.02 0.02 -0.04 10.20 10.16 1b5iA1 TRP 332 HE3 -0.03 -0.04 -0.43 -0.04 7.59 7.05 1b5iA1 TRP 332 HZ2 0.05 0.04 0.03 -0.04 7.44 7.52 1b5iA1 TRP 332 HZ3 0.25 0.02 -0.02 -0.04 7.13 7.34 1b5iA1 TRP 332 HH2 0.16 0.14 0.08 -0.04 7.19 7.53 1b5iA1 PHE 333 H -0.82 0.28 -0.51 -0.55 8.34 6.74 1b5iA1 PHE 333 HA -0.29 0.10 0.34 -0.75 4.62 4.02 1b5iA1 PHE 333 HB2 -1.36 -0.04 0.03 -0.04 3.15 1.74 1b5iA1 PHE 333 HB3 -0.65 0.11 -0.03 -0.04 3.06 2.45 1b5iA1 PHE 333 HD2 -0.28 0.03 -0.11 -0.04 7.28 6.88 1b5iA1 PHE 333 HE2 0.07 -0.01 -0.17 -0.04 7.38 7.24 1b5iA1 PHE 333 HZ 0.13 0.02 -0.15 -0.04 7.32 7.28 1b5iA1 LYS 334 H -0.19 0.35 -0.20 -0.55 8.42 7.83 1b5iA1 LYS 334 HA -0.12 0.10 0.63 -0.75 4.32 4.17 1b5iA1 LYS 334 HB2 0.07 0.03 0.01 -0.04 1.87 1.94 1b5iA1 LYS 334 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1b5iA1 LYS 334 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.30 1b5iA1 LYS 334 HG3 -0.10 0.10 -0.02 -0.04 1.46 1.40 1b5iA1 LYS 334 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1b5iA1 LYS 334 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1b5iA1 LYS 334 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.78 1b5iA1 LYS 334 HE3 -0.10 0.10 -0.18 -0.04 2.99 2.77 1b5iA1 TRP 335 H 0.11 0.21 -0.28 -0.55 7.97 7.46 1b5iA1 TRP 335 HA 0.03 -0.01 0.40 -0.75 4.62 4.28 1b5iA1 TRP 335 HB2 0.14 0.23 0.01 -0.04 3.23 3.57 1b5iA1 TRP 335 HB3 0.08 -0.21 0.16 -0.04 3.23 3.21 1b5iA1 TRP 335 HD1 0.05 -0.01 -0.10 -0.04 7.22 7.12 1b5iA1 TRP 335 HE1 0.08 -0.05 -0.14 -0.04 10.20 10.05 1b5iA1 TRP 335 HE3 0.14 0.03 -0.17 -0.04 7.59 7.54 1b5iA1 TRP 335 HZ2 0.11 -0.03 -0.05 -0.04 7.44 7.43 1b5iA1 TRP 335 HZ3 0.09 0.06 -0.02 -0.04 7.13 7.21 1b5iA1 TRP 335 HH2 0.10 0.02 -0.02 -0.04 7.19 7.25 1b5iA1 SER 336 H 0.20 0.01 0.18 -0.55 8.46 8.30 1b5iA1 SER 336 HA 0.09 0.26 0.71 -0.75 4.49 4.80 1b5iA1 SER 336 HB2 0.06 -0.03 0.14 -0.04 3.95 4.07 1b5iA1 SER 336 HB3 0.05 0.12 0.12 -0.04 3.93 4.19 1b5iA1 GLN 337 H 0.08 0.17 0.17 -0.55 8.47 8.35 1b5iA1 GLN 337 HA 0.16 0.23 0.38 -0.75 4.36 4.37 1b5iA1 GLN 337 HB2 0.08 0.01 0.15 -0.04 2.15 2.34 1b5iA1 GLN 337 HB3 0.07 -0.05 0.13 -0.04 2.02 2.13 1b5iA1 GLN 337 HG2 0.07 -0.08 0.03 -0.04 2.40 2.38 1b5iA1 GLN 337 HG3 0.09 0.02 -0.05 -0.04 2.39 2.40 1b5iA1 GLN 337 HE21 0.14 0.57 -0.05 -0.04 6.97 7.59 1b5iA1 GLN 337 HE22 0.12 -0.09 -0.02 -0.04 7.69 7.65 1b5iA1 GLN 338 H 0.07 0.03 -0.15 -0.55 8.47 7.88 1b5iA1 GLN 338 HA 0.06 0.13 0.41 -0.75 4.36 4.21 1b5iA1 GLN 338 HB2 0.03 0.02 0.11 -0.04 2.15 2.28 1b5iA1 GLN 338 HB3 0.03 -0.08 0.09 -0.04 2.02 2.01 1b5iA1 GLN 338 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 1b5iA1 GLN 338 HG3 0.02 0.05 0.04 -0.04 2.39 2.45 1b5iA1 GLN 338 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1b5iA1 GLN 338 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1b5iA1 LYS 339 H 0.07 0.03 -0.22 -0.55 8.42 7.75 1b5iA1 LYS 339 HA -0.04 0.04 0.44 -0.75 4.32 4.01 1b5iA1 LYS 339 HB2 -0.10 -0.05 0.13 -0.04 1.87 1.80 1b5iA1 LYS 339 HB3 0.07 0.04 0.16 -0.04 1.79 2.02 1b5iA1 LYS 339 HG2 -0.71 0.06 -0.13 -0.04 1.46 0.65 1b5iA1 LYS 339 HG3 -0.40 -0.01 0.07 -0.04 1.46 1.08 1b5iA1 LYS 339 HD2 -0.45 -0.02 0.04 -0.04 1.69 1.22 1b5iA1 LYS 339 HD3 -0.97 -0.02 0.04 -0.04 1.68 0.69 1b5iA1 LYS 339 HE2 -2.44 0.02 -0.03 -0.04 2.99 0.50 1b5iA1 LYS 339 HE3 -0.76 0.00 0.00 -0.04 2.99 2.19 1b5iA1 ARG 340 H 0.28 0.47 -0.17 -0.55 8.46 8.48 1b5iA1 ARG 340 HA 0.51 -0.03 0.46 -0.75 4.34 4.53 1b5iA1 ARG 340 HB2 0.23 0.00 0.16 -0.04 1.90 2.24 1b5iA1 ARG 340 HB3 0.19 0.20 -0.08 -0.04 1.80 2.07 1b5iA1 ARG 340 HG2 0.38 -0.12 0.05 -0.04 1.67 1.94 1b5iA1 ARG 340 HG3 0.48 -0.02 -0.04 -0.04 1.67 2.05 1b5iA1 ARG 340 HD2 0.20 0.25 0.13 -0.04 3.22 3.76 1b5iA1 ARG 340 HD3 0.55 0.01 -0.03 -0.04 3.22 3.70 1b5iA1 ASN 341 H 0.13 0.70 -0.09 -0.55 8.53 8.72 1b5iA1 ASN 341 HA 0.09 0.05 0.42 -0.75 4.76 4.58 1b5iA1 ASN 341 HB2 0.07 0.00 0.22 -0.04 2.88 3.13 1b5iA1 ASN 341 HB3 0.06 0.06 0.07 -0.04 2.79 2.94 1b5iA1 ASN 341 HD21 0.07 -0.08 -0.04 -0.04 7.03 6.94 1b5iA1 ASN 341 HD22 0.06 -0.08 -0.01 -0.04 7.74 7.67 1b5iA1 GLU 342 H 0.05 0.49 -0.07 -0.55 8.60 8.53 1b5iA1 GLU 342 HA 0.03 0.03 0.47 -0.75 4.29 4.06 1b5iA1 GLU 342 HB2 -0.01 0.05 0.17 -0.04 2.09 2.27 1b5iA1 GLU 342 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1b5iA1 GLU 342 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 1b5iA1 GLU 342 HG3 0.02 0.14 0.10 -0.04 2.34 2.56 1b5iA1 GLU 343 H 0.08 0.49 -0.14 -0.55 8.60 8.49 1b5iA1 GLU 343 HA 0.06 -0.05 0.38 -0.75 4.29 3.93 1b5iA1 GLU 343 HB2 0.15 -0.05 0.13 -0.04 2.09 2.28 1b5iA1 GLU 343 HB3 0.28 0.17 0.19 -0.04 1.99 2.59 1b5iA1 GLU 343 HG2 0.39 -0.02 -0.02 -0.04 2.34 2.65 1b5iA1 GLU 343 HG3 0.14 0.03 -0.21 -0.04 2.34 2.25 1b5iA1 ALA 344 H 0.09 0.64 -0.14 -0.55 8.40 8.43 1b5iA1 ALA 344 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 1b5iA1 ALA 344 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1b5iA1 LYS 345 H 0.03 0.72 0.03 -0.55 8.42 8.65 1b5iA1 LYS 345 HA 0.01 0.05 0.49 -0.75 4.32 4.12 1b5iA1 LYS 345 HB2 0.02 0.02 0.21 -0.04 1.87 2.08 1b5iA1 LYS 345 HB3 0.02 -0.09 0.05 -0.04 1.79 1.72 1b5iA1 LYS 345 HG2 0.02 -0.01 0.10 -0.04 1.46 1.53 1b5iA1 LYS 345 HG3 0.03 0.24 0.18 -0.04 1.46 1.87 1b5iA1 LYS 345 HD2 0.02 -0.09 -0.01 -0.04 1.69 1.56 1b5iA1 LYS 345 HD3 0.03 0.09 -0.02 -0.04 1.68 1.75 1b5iA1 LYS 345 HE2 0.03 0.07 -0.16 -0.04 2.99 2.89 1b5iA1 LYS 345 HE3 0.02 -0.08 0.00 -0.04 2.99 2.89 1b5iA1 LYS 346 H 0.03 0.77 -0.07 -0.55 8.42 8.60 1b5iA1 LYS 346 HA 0.02 -0.05 0.42 -0.75 4.32 3.95 1b5iA1 LYS 346 HB2 0.02 -0.03 0.12 -0.04 1.87 1.93 1b5iA1 LYS 346 HB3 0.03 0.19 0.22 -0.04 1.79 2.18 1b5iA1 LYS 346 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.24 1b5iA1 LYS 346 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 1b5iA1 LYS 346 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1b5iA1 LYS 346 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1b5iA1 LYS 346 HE2 0.04 0.13 0.02 -0.04 2.99 3.14 1b5iA1 LYS 346 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1b5iA1 LEU 347 H 0.02 0.63 -0.08 -0.55 8.37 8.40 1b5iA1 LEU 347 HA 0.02 -0.06 0.48 -0.75 4.35 4.03 1b5iA1 LEU 347 HB2 -0.00 0.15 0.20 -0.04 1.64 1.94 1b5iA1 LEU 347 HB3 0.00 -0.09 0.08 -0.04 1.64 1.59 1b5iA1 LEU 347 HG 0.04 0.19 0.11 -0.04 1.64 1.94 1b5iA1 LEU 347 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1b5iA1 LEU 347 HD23 0.03 -0.04 0.02 -0.04 0.89 0.85 1b5iA1 LEU 348 H 0.01 0.64 -0.05 -0.55 8.37 8.42 1b5iA1 LEU 348 HA 0.08 -0.01 0.45 -0.75 4.35 4.11 1b5iA1 LEU 348 HB2 -0.01 0.14 0.18 -0.04 1.64 1.91 1b5iA1 LEU 348 HB3 0.04 -0.04 0.01 -0.04 1.64 1.60 1b5iA1 LEU 348 HG -0.11 0.05 0.03 -0.04 1.64 1.57 1b5iA1 LEU 348 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.63 1b5iA1 LEU 348 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 1b5iA1 ALA 349 H 0.04 0.64 -0.08 -0.55 8.40 8.45 1b5iA1 ALA 349 HA 0.06 0.23 0.52 -0.75 4.34 4.39 1b5iA1 ALA 349 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1b5iA1 GLU 350 H 0.03 0.60 -0.07 -0.55 8.60 8.61 1b5iA1 GLU 350 HA 0.00 -0.02 0.41 -0.75 4.29 3.93 1b5iA1 GLU 350 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 1b5iA1 GLU 350 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 1b5iA1 GLU 350 HG2 0.01 -0.08 0.06 -0.04 2.34 2.28 1b5iA1 GLU 350 HG3 0.01 0.10 0.08 -0.04 2.34 2.49 1b5iA1 ALA 351 H 0.06 0.44 -0.31 -0.55 8.40 8.04 1b5iA1 ALA 351 HA -0.01 -0.01 0.49 -0.75 4.34 4.06 1b5iA1 ALA 351 HB3 0.16 -0.02 0.12 -0.04 1.41 1.63 1b5iA1 GLY 352 H -0.03 0.42 -0.52 -0.55 8.43 7.76 1b5iA1 GLY 352 HA2 -0.12 -0.02 0.26 -0.51 4.01 3.62 1b5iA1 GLY 352 HA3 -0.27 0.05 0.65 -0.51 4.01 3.93 1b5iA1 PHE 353 H 0.12 0.49 0.07 -0.55 8.34 8.46 1b5iA1 PHE 353 HA -0.03 0.26 0.84 -0.75 4.62 4.93 1b5iA1 PHE 353 HB2 -0.04 -0.03 -0.02 -0.04 3.15 3.03 1b5iA1 PHE 353 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 1b5iA1 PHE 353 HD2 -0.05 0.14 -0.21 -0.04 7.28 7.12 1b5iA1 PHE 353 HE2 -0.09 -0.02 -0.03 -0.04 7.38 7.20 1b5iA1 PHE 353 HZ -0.15 -0.06 0.00 -0.04 7.32 7.07 1b5iA1 THR 354 H 0.11 0.50 0.12 -0.55 8.28 8.46 1b5iA1 THR 354 HA 0.05 0.23 0.84 -0.75 4.39 4.75 1b5iA1 THR 354 HB 0.01 -0.13 0.09 -0.04 4.32 4.25 1b5iA1 THR 354 HG23 -0.01 0.07 -0.20 -0.04 1.22 1.04 1b5iA1 ALA 355 H 0.03 0.13 0.11 -0.55 8.40 8.12 1b5iA1 ALA 355 HA 0.03 0.16 0.33 -0.75 4.34 4.11 1b5iA1 ALA 355 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1b5iA1 ASP 356 H 0.02 -0.01 -0.19 -0.55 8.40 7.67 1b5iA1 ASP 356 HA 0.01 0.11 0.49 -0.75 4.63 4.48 1b5iA1 ASP 356 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 1b5iA1 ASP 356 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 1b5iA1 LYS 357 H 0.03 0.02 -0.43 -0.55 8.42 7.49 1b5iA1 LYS 357 HA 0.04 0.18 0.82 -0.75 4.32 4.60 1b5iA1 LYS 357 HB2 -0.02 -0.05 0.19 -0.04 1.87 1.95 1b5iA1 LYS 357 HB3 0.00 0.06 0.16 -0.04 1.79 1.98 1b5iA1 LYS 357 HG2 -0.00 0.10 -0.06 -0.04 1.46 1.45 1b5iA1 LYS 357 HG3 -0.01 -0.11 -0.16 -0.04 1.46 1.13 1b5iA1 LYS 357 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 1b5iA1 LYS 357 HD3 -0.03 0.03 0.04 -0.04 1.68 1.67 1b5iA1 LYS 357 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1b5iA1 LYS 357 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1b5iA1 PRO 358 HA 0.16 0.09 0.60 -0.51 4.44 4.78 1b5iA1 PRO 358 HB2 0.02 0.06 0.10 -0.04 2.28 2.42 1b5iA1 PRO 358 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1b5iA1 PRO 358 HG2 0.03 -0.06 -0.06 -0.04 2.03 1.89 1b5iA1 PRO 358 HG3 0.03 0.07 0.02 -0.04 2.03 2.10 1b5iA1 PRO 358 HD2 0.05 0.02 0.04 -0.04 3.68 3.76 1b5iA1 PRO 358 HD3 0.04 0.19 -0.52 -0.04 3.65 3.32 1b5iA1 LEU 359 H -0.09 0.21 0.14 -0.55 8.37 8.08 1b5iA1 LEU 359 HA -0.11 0.16 0.87 -0.75 4.35 4.51 1b5iA1 LEU 359 HB2 -1.43 0.03 0.05 -0.04 1.64 0.25 1b5iA1 LEU 359 HB3 -0.37 -0.01 0.13 -0.04 1.64 1.35 1b5iA1 LEU 359 HG 0.17 -0.04 -0.35 -0.04 1.64 1.38 1b5iA1 LEU 359 HD13 -0.29 -0.00 -0.04 -0.04 0.93 0.56 1b5iA1 LEU 359 HD23 -0.41 -0.00 -0.08 -0.04 0.89 0.35 1b5iA1 THR 360 H 0.07 0.28 0.16 -0.55 8.28 8.24 1b5iA1 THR 360 HA -0.10 0.41 0.98 -0.75 4.39 4.93 1b5iA1 THR 360 HB 0.04 -0.01 0.04 -0.04 4.32 4.36 1b5iA1 THR 360 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 1b5iA1 PHE 361 H -0.36 0.55 0.33 -0.55 8.34 8.31 1b5iA1 PHE 361 HA 0.10 0.11 0.64 -0.75 4.62 4.71 1b5iA1 PHE 361 HB2 0.25 -0.05 0.13 -0.04 3.15 3.44 1b5iA1 PHE 361 HB3 0.24 0.12 -0.21 -0.04 3.06 3.17 1b5iA1 PHE 361 HD2 0.02 0.09 -0.35 -0.04 7.28 6.99 1b5iA1 PHE 361 HE2 -0.08 -0.01 -0.20 -0.04 7.38 7.05 1b5iA1 PHE 361 HZ -0.73 -0.01 -0.18 -0.04 7.32 6.36 1b5iA1 ASP 362 H 0.29 0.14 0.20 -0.55 8.40 8.48 1b5iA1 ASP 362 HA 0.11 0.17 0.87 -0.75 4.63 5.02 1b5iA1 ASP 362 HB2 0.18 -0.10 0.13 -0.04 2.71 2.88 1b5iA1 ASP 362 HB3 0.14 0.05 0.01 -0.04 2.70 2.85 1b5iA1 LEU 363 H 0.15 0.70 0.21 -0.55 8.37 8.88 1b5iA1 LEU 363 HA 0.28 0.25 0.87 -0.75 4.35 5.00 1b5iA1 LEU 363 HB2 0.22 0.00 -0.17 -0.04 1.64 1.65 1b5iA1 LEU 363 HB3 0.15 0.00 0.02 -0.04 1.64 1.77 1b5iA1 LEU 363 HG 0.23 0.00 -0.20 -0.04 1.64 1.63 1b5iA1 LEU 363 HD13 0.26 0.03 -0.17 -0.04 0.93 1.01 1b5iA1 LEU 363 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.68 1b5iA1 LEU 364 H 0.23 0.75 0.33 -0.55 8.37 9.13 1b5iA1 LEU 364 HA 0.13 0.23 0.94 -0.75 4.35 4.90 1b5iA1 LEU 364 HB2 0.13 -0.01 0.07 -0.04 1.64 1.79 1b5iA1 LEU 364 HB3 0.12 0.08 0.23 -0.04 1.64 2.02 1b5iA1 LEU 364 HG 0.35 -0.06 -0.40 -0.04 1.64 1.49 1b5iA1 LEU 364 HD13 0.07 0.02 -0.09 -0.04 0.93 0.89 1b5iA1 LEU 364 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.66 1b5iA1 TYR 365 H -0.16 0.73 0.50 -0.55 8.29 8.80 1b5iA1 TYR 365 HA -0.06 0.15 0.83 -0.75 4.56 4.73 1b5iA1 TYR 365 HB2 -0.03 -0.05 0.05 -0.04 3.06 3.00 1b5iA1 TYR 365 HB3 0.09 0.05 -0.26 -0.04 2.98 2.83 1b5iA1 TYR 365 HD2 0.07 0.19 -0.26 -0.04 7.15 7.10 1b5iA1 TYR 365 HE2 0.04 -0.08 -0.14 -0.04 6.85 6.63 1b5iA1 ASN 366 H -0.66 0.16 0.12 -0.55 8.53 7.59 1b5iA1 ASN 366 HA -0.42 0.32 0.95 -0.75 4.76 4.87 1b5iA1 ASN 366 HB2 -0.00 -0.06 0.09 -0.04 2.88 2.87 1b5iA1 ASN 366 HB3 -1.29 0.05 0.06 -0.04 2.79 1.57 1b5iA1 ASN 366 HD21 0.18 -0.02 -0.02 -0.04 7.03 7.12 1b5iA1 ASN 366 HD22 0.10 0.02 -0.04 -0.04 7.74 7.78 1b5iA1 THR 367 H -0.11 0.39 0.15 -0.55 8.28 8.16 1b5iA1 THR 367 HA 0.05 -0.03 0.38 -0.75 4.39 4.04 1b5iA1 THR 367 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 1b5iA1 THR 367 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.10 1b5iA1 SER 368 H 0.24 0.21 0.18 -0.55 8.46 8.55 1b5iA1 SER 368 HA 0.02 0.18 0.53 -0.75 4.49 4.46 1b5iA1 SER 368 HB2 0.06 0.29 0.09 -0.04 3.95 4.35 1b5iA1 SER 368 HB3 0.23 0.18 -0.06 -0.04 3.93 4.24 1b5iA1 ASP 369 H -0.03 0.11 0.30 -0.55 8.40 8.23 1b5iA1 ASP 369 HA -0.00 0.19 0.52 -0.75 4.63 4.59 1b5iA1 ASP 369 HB2 -0.04 -0.18 0.30 -0.04 2.71 2.75 1b5iA1 ASP 369 HB3 -0.04 0.08 0.00 -0.04 2.70 2.70 1b5iA1 LEU 370 H -0.12 0.08 0.07 -0.55 8.37 7.85 1b5iA1 LEU 370 HA -0.10 0.07 0.52 -0.75 4.35 4.08 1b5iA1 LEU 370 HB2 -0.14 0.05 0.07 -0.04 1.64 1.58 1b5iA1 LEU 370 HB3 -0.34 -0.03 0.10 -0.04 1.64 1.34 1b5iA1 LEU 370 HG -0.13 0.02 -0.26 -0.04 1.64 1.23 1b5iA1 LEU 370 HD13 -0.13 0.04 0.06 -0.04 0.93 0.86 1b5iA1 LEU 370 HD23 -0.07 0.04 0.01 -0.04 0.89 0.83 1b5iA1 HIS 371 H -0.32 0.08 -0.23 -0.55 8.41 7.40 1b5iA1 HIS 371 HA 0.05 0.11 0.28 -0.75 4.63 4.32 1b5iA1 HIS 371 HB2 0.12 0.13 -0.04 -0.04 3.26 3.43 1b5iA1 HIS 371 HB3 0.05 0.02 0.00 -0.04 3.20 3.23 1b5iA1 HIS 371 HD2 0.05 0.20 -0.02 -0.04 6.97 7.16 1b5iA1 HIS 371 HE1 0.36 0.06 -0.05 -0.04 7.75 8.08 1b5iA1 LYS 372 H -0.11 0.35 -0.26 -0.55 8.42 7.85 1b5iA1 LYS 372 HA -0.84 0.07 0.54 -0.75 4.32 3.34 1b5iA1 LYS 372 HB2 0.04 -0.02 0.14 -0.04 1.87 2.00 1b5iA1 LYS 372 HB3 -0.04 0.03 0.25 -0.04 1.79 1.99 1b5iA1 LYS 372 HG2 -0.07 0.01 -0.34 -0.04 1.46 1.03 1b5iA1 LYS 372 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1b5iA1 LYS 372 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1b5iA1 LYS 372 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 1b5iA1 LYS 372 HE2 0.17 -0.01 -0.00 -0.04 2.99 3.11 1b5iA1 LYS 372 HE3 0.06 -0.07 0.00 -0.04 2.99 2.95 1b5iA1 LYS 373 H -0.09 0.54 -0.02 -0.55 8.42 8.29 1b5iA1 LYS 373 HA -0.07 0.04 0.43 -0.75 4.32 3.97 1b5iA1 LYS 373 HB2 -0.07 0.06 0.23 -0.04 1.87 2.04 1b5iA1 LYS 373 HB3 -0.06 0.05 0.03 -0.04 1.79 1.77 1b5iA1 LYS 373 HG2 -0.04 0.01 0.06 -0.04 1.46 1.45 1b5iA1 LYS 373 HG3 -0.04 0.04 0.12 -0.04 1.46 1.54 1b5iA1 LYS 373 HD2 -0.04 -0.22 0.04 -0.04 1.69 1.43 1b5iA1 LYS 373 HD3 -0.04 0.12 0.03 -0.04 1.68 1.74 1b5iA1 LYS 373 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1b5iA1 LYS 373 HE3 -0.03 0.08 0.01 -0.04 2.99 3.01 1b5iA1 LEU 374 H -0.06 0.54 -0.06 -0.55 8.37 8.24 1b5iA1 LEU 374 HA -0.05 0.04 0.52 -0.75 4.35 4.11 1b5iA1 LEU 374 HB2 0.09 0.04 0.08 -0.04 1.64 1.82 1b5iA1 LEU 374 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 1b5iA1 LEU 374 HG -0.06 0.10 0.07 -0.04 1.64 1.71 1b5iA1 LEU 374 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.58 1b5iA1 LEU 374 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 1b5iA1 ALA 375 H -0.11 0.59 -0.19 -0.55 8.40 8.14 1b5iA1 ALA 375 HA -0.06 0.03 0.32 -0.75 4.34 3.87 1b5iA1 ALA 375 HB3 -0.14 0.01 0.06 -0.04 1.41 1.30 1b5iA1 ILE 376 H -0.11 0.64 -0.10 -0.55 8.25 8.14 1b5iA1 ILE 376 HA -0.05 0.03 0.55 -0.75 4.18 3.96 1b5iA1 ILE 376 HB -0.06 0.11 0.16 -0.04 1.89 2.06 1b5iA1 ILE 376 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 1b5iA1 ILE 376 HG13 -0.06 0.06 0.06 -0.04 1.21 1.24 1b5iA1 ILE 376 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1b5iA1 ILE 376 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1b5iA1 ALA 377 H -0.08 0.50 -0.15 -0.55 8.40 8.13 1b5iA1 ALA 377 HA -0.07 0.02 0.45 -0.75 4.34 3.99 1b5iA1 ALA 377 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1b5iA1 VAL 378 H -0.17 0.56 -0.16 -0.55 8.24 7.92 1b5iA1 VAL 378 HA -0.40 -0.01 0.46 -0.75 4.13 3.42 1b5iA1 VAL 378 HB -0.42 0.07 0.12 -0.04 2.12 1.84 1b5iA1 VAL 378 HG13 -1.52 0.00 -0.19 -0.04 0.97 -0.78 1b5iA1 VAL 378 HG23 -0.23 0.01 -0.02 -0.04 0.95 0.66 1b5iA1 ALA 379 H -0.16 0.61 -0.17 -0.55 8.40 8.14 1b5iA1 ALA 379 HA 0.04 0.02 0.42 -0.75 4.34 4.07 1b5iA1 ALA 379 HB3 -0.03 0.06 0.15 -0.04 1.41 1.55 1b5iA1 SER 380 H -0.06 0.48 -0.18 -0.55 8.46 8.16 1b5iA1 SER 380 HA 0.01 0.04 0.48 -0.75 4.49 4.26 1b5iA1 SER 380 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 1b5iA1 SER 380 HB3 -0.04 0.10 0.19 -0.04 3.93 4.14 1b5iA1 ILE 381 H -0.08 0.57 -0.10 -0.55 8.25 8.09 1b5iA1 ILE 381 HA 0.01 -0.01 0.53 -0.75 4.18 3.95 1b5iA1 ILE 381 HB -0.21 0.10 0.24 -0.04 1.89 1.98 1b5iA1 ILE 381 HG12 -0.03 -0.06 0.09 -0.04 1.49 1.45 1b5iA1 ILE 381 HG13 -0.06 0.12 0.13 -0.04 1.21 1.35 1b5iA1 ILE 381 HG23 -0.03 -0.07 0.01 -0.04 0.93 0.80 1b5iA1 ILE 381 HD13 -0.08 -0.05 -0.02 -0.04 0.88 0.70 1b5iA1 TRP 382 H 0.03 0.68 -0.09 -0.55 7.97 8.04 1b5iA1 TRP 382 HA -0.00 0.04 0.31 -0.75 4.62 4.22 1b5iA1 TRP 382 HB2 -0.04 0.12 0.08 -0.04 3.23 3.34 1b5iA1 TRP 382 HB3 -0.01 -0.03 -0.13 -0.04 3.23 3.01 1b5iA1 TRP 382 HD1 0.01 -0.02 -0.27 -0.04 7.22 6.89 1b5iA1 TRP 382 HE1 0.01 0.32 0.02 -0.04 10.20 10.51 1b5iA1 TRP 382 HE3 -0.03 -0.01 -0.19 -0.04 7.59 7.31 1b5iA1 TRP 382 HZ2 0.01 0.08 -0.15 -0.04 7.44 7.34 1b5iA1 TRP 382 HZ3 0.10 -0.04 -0.17 -0.04 7.13 6.98 1b5iA1 TRP 382 HH2 -0.06 -0.02 -0.14 -0.04 7.19 6.92 1b5iA1 LYS 383 H 0.13 0.48 -0.23 -0.55 8.42 8.25 1b5iA1 LYS 383 HA 0.06 0.18 0.57 -0.75 4.32 4.37 1b5iA1 LYS 383 HB2 0.04 0.08 0.18 -0.04 1.87 2.12 1b5iA1 LYS 383 HB3 0.04 -0.00 0.23 -0.04 1.79 2.01 1b5iA1 LYS 383 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.34 1b5iA1 LYS 383 HG3 0.02 -0.02 -0.27 -0.04 1.46 1.15 1b5iA1 LYS 383 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1b5iA1 LYS 383 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 1b5iA1 LYS 383 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1b5iA1 LYS 383 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1b5iA1 LYS 384 H 0.06 0.64 -0.02 -0.55 8.42 8.55 1b5iA1 LYS 384 HA 0.03 0.02 0.45 -0.75 4.32 4.07 1b5iA1 LYS 384 HB2 0.03 -0.03 0.15 -0.04 1.87 1.98 1b5iA1 LYS 384 HB3 0.04 0.07 0.22 -0.04 1.79 2.08 1b5iA1 LYS 384 HG2 0.03 0.01 -0.05 -0.04 1.46 1.41 1b5iA1 LYS 384 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1b5iA1 LYS 384 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1b5iA1 LYS 384 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 1b5iA1 LYS 384 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1b5iA1 LYS 384 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1b5iA1 ASN 385 H 0.10 0.76 0.02 -0.55 8.53 8.86 1b5iA1 ASN 385 HA 0.06 0.04 0.60 -0.75 4.76 4.70 1b5iA1 ASN 385 HB2 0.16 0.14 0.07 -0.04 2.88 3.21 1b5iA1 ASN 385 HB3 0.11 -0.07 0.08 -0.04 2.79 2.87 1b5iA1 ASN 385 HD21 0.07 -0.21 0.05 -0.04 7.03 6.89 1b5iA1 ASN 385 HD22 0.11 0.50 0.10 -0.04 7.74 8.41 1b5iA1 LEU 386 H 0.09 0.34 -0.21 -0.55 8.37 8.04 1b5iA1 LEU 386 HA 0.03 0.14 0.83 -0.75 4.35 4.60 1b5iA1 LEU 386 HB2 0.07 -0.05 -0.25 -0.04 1.64 1.36 1b5iA1 LEU 386 HB3 0.01 0.12 0.03 -0.04 1.64 1.76 1b5iA1 LEU 386 HG -0.09 -0.02 -0.05 -0.04 1.64 1.44 1b5iA1 LEU 386 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1b5iA1 LEU 386 HD23 -0.22 0.00 -0.20 -0.04 0.89 0.43 1b5iA1 GLY 387 H 0.04 0.43 0.06 -0.55 8.43 8.42 1b5iA1 GLY 387 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 1b5iA1 GLY 387 HA3 0.01 -0.03 0.42 -0.51 4.01 3.90 1b5iA1 VAL 388 H 0.01 0.25 -0.19 -0.55 8.24 7.77 1b5iA1 VAL 388 HA -0.07 0.21 0.93 -0.75 4.13 4.45 1b5iA1 VAL 388 HB -0.10 0.07 -0.04 -0.04 2.12 2.01 1b5iA1 VAL 388 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.62 1b5iA1 VAL 388 HG23 -0.09 0.00 -0.23 -0.04 0.95 0.59 1b5iA1 ASN 389 H -0.11 0.70 0.33 -0.55 8.53 8.90 1b5iA1 ASN 389 HA -0.06 0.12 0.87 -0.75 4.76 4.94 1b5iA1 ASN 389 HB2 -0.06 -0.03 0.12 -0.04 2.88 2.87 1b5iA1 ASN 389 HB3 -0.05 -0.03 -0.03 -0.04 2.79 2.63 1b5iA1 ASN 389 HD21 -0.00 0.04 -0.07 -0.04 7.03 6.96 1b5iA1 ASN 389 HD22 -0.01 -0.02 -0.12 -0.04 7.74 7.54 1b5iA1 VAL 390 H -0.09 0.18 0.15 -0.55 8.24 7.93 1b5iA1 VAL 390 HA -0.39 0.37 1.20 -0.75 4.13 4.57 1b5iA1 VAL 390 HB -0.13 -0.01 -0.10 -0.04 2.12 1.84 1b5iA1 VAL 390 HG13 -0.63 0.01 -0.31 -0.04 0.97 -0.00 1b5iA1 VAL 390 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 1b5iA1 ASN 391 H -0.06 0.60 0.26 -0.55 8.53 8.79 1b5iA1 ASN 391 HA 0.01 0.10 0.88 -0.75 4.76 5.00 1b5iA1 ASN 391 HB2 0.04 -0.03 0.05 -0.04 2.88 2.89 1b5iA1 ASN 391 HB3 0.04 0.04 -0.00 -0.04 2.79 2.82 1b5iA1 ASN 391 HD21 0.00 -0.00 -0.10 -0.04 7.03 6.88 1b5iA1 ASN 391 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 1b5iA1 LEU 392 H 0.06 0.14 0.12 -0.55 8.37 8.14 1b5iA1 LEU 392 HA 0.16 0.24 0.64 -0.75 4.35 4.64 1b5iA1 LEU 392 HB2 0.10 -0.02 0.13 -0.04 1.64 1.81 1b5iA1 LEU 392 HB3 0.26 -0.05 -0.07 -0.04 1.64 1.74 1b5iA1 LEU 392 HG 0.18 0.04 -0.02 -0.04 1.64 1.79 1b5iA1 LEU 392 HD13 0.04 0.04 -0.15 -0.04 0.93 0.82 1b5iA1 LEU 392 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.72 1b5iA1 GLU 393 H 0.18 0.72 0.41 -0.55 8.60 9.36 1b5iA1 GLU 393 HA 0.01 0.11 0.80 -0.75 4.29 4.46 1b5iA1 GLU 393 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 1b5iA1 GLU 393 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 1b5iA1 GLU 393 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 1b5iA1 GLU 393 HG3 0.07 0.04 -0.56 -0.04 2.34 1.85 1b5iA1 ASN 394 H -0.15 0.16 0.16 -0.55 8.53 8.15 1b5iA1 ASN 394 HA -0.86 0.42 1.06 -0.75 4.76 4.62 1b5iA1 ASN 394 HB2 -0.45 -0.10 -0.01 -0.04 2.88 2.27 1b5iA1 ASN 394 HB3 -0.69 -0.01 -0.03 -0.04 2.79 2.02 1b5iA1 ASN 394 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 1b5iA1 ASN 394 HD22 -0.08 -0.10 -0.15 -0.04 7.74 7.37 1b5iA1 GLN 395 H -0.25 0.49 0.43 -0.55 8.47 8.60 1b5iA1 GLN 395 HA -0.04 0.17 0.88 -0.75 4.36 4.62 1b5iA1 GLN 395 HB2 0.08 0.01 -0.02 -0.04 2.15 2.18 1b5iA1 GLN 395 HB3 0.05 -0.04 0.00 -0.04 2.02 2.00 1b5iA1 GLN 395 HG2 0.01 0.01 0.02 -0.04 2.40 2.39 1b5iA1 GLN 395 HG3 -0.00 0.01 -0.40 -0.04 2.39 1.95 1b5iA1 GLN 395 HE21 0.03 0.11 -0.05 -0.04 6.97 7.01 1b5iA1 GLN 395 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 1b5iA1 GLU 396 H 0.02 0.17 0.17 -0.55 8.60 8.42 1b5iA1 GLU 396 HA 0.06 0.06 0.67 -0.75 4.29 4.33 1b5iA1 GLU 396 HB2 0.06 0.02 0.16 -0.04 2.09 2.28 1b5iA1 GLU 396 HB3 0.09 -0.02 0.14 -0.04 1.99 2.16 1b5iA1 GLU 396 HG2 0.02 0.05 0.12 -0.04 2.34 2.49 1b5iA1 GLU 396 HG3 0.04 0.06 0.10 -0.04 2.34 2.50 1b5iA1 TRP 397 H 0.28 0.15 0.23 -0.55 7.97 8.08 1b5iA1 TRP 397 HA 0.08 0.09 0.31 -0.75 4.62 4.35 1b5iA1 TRP 397 HB2 -0.01 0.04 0.16 -0.04 3.23 3.38 1b5iA1 TRP 397 HB3 0.02 0.01 0.16 -0.04 3.23 3.38 1b5iA1 TRP 397 HD1 0.02 0.17 -0.08 -0.04 7.22 7.29 1b5iA1 TRP 397 HE1 0.02 -0.15 -0.01 -0.04 10.20 10.02 1b5iA1 TRP 397 HE3 0.03 -0.04 0.03 -0.04 7.59 7.57 1b5iA1 TRP 397 HZ2 0.05 -0.16 0.07 -0.04 7.44 7.36 1b5iA1 TRP 397 HZ3 0.15 0.04 -0.01 -0.04 7.13 7.27 1b5iA1 TRP 397 HH2 0.09 0.09 0.03 -0.04 7.19 7.36 1b5iA1 LYS 398 H 0.21 0.12 -0.04 -0.55 8.42 8.16 1b5iA1 LYS 398 HA -0.17 0.07 0.51 -0.75 4.32 3.98 1b5iA1 LYS 398 HB2 0.11 0.07 0.03 -0.04 1.87 2.04 1b5iA1 LYS 398 HB3 0.07 -0.07 0.05 -0.04 1.79 1.80 1b5iA1 LYS 398 HG2 0.01 0.02 -0.16 -0.04 1.46 1.29 1b5iA1 LYS 398 HG3 0.01 -0.00 0.10 -0.04 1.46 1.53 1b5iA1 LYS 398 HD2 0.09 0.06 0.05 -0.04 1.69 1.85 1b5iA1 LYS 398 HD3 0.05 -0.07 -0.00 -0.04 1.68 1.61 1b5iA1 LYS 398 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1b5iA1 LYS 398 HE3 0.06 0.16 0.16 -0.04 2.99 3.33 1b5iA1 THR 399 H 0.05 0.04 -0.18 -0.55 8.28 7.64 1b5iA1 THR 399 HA -0.00 0.12 0.50 -0.75 4.39 4.25 1b5iA1 THR 399 HB 0.05 -0.00 0.09 -0.04 4.32 4.41 1b5iA1 THR 399 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1b5iA1 PHE 400 H 0.14 0.50 -0.19 -0.55 8.34 8.23 1b5iA1 PHE 400 HA -0.12 0.05 0.36 -0.75 4.62 4.15 1b5iA1 PHE 400 HB2 -0.05 -0.02 -0.12 -0.04 3.15 2.92 1b5iA1 PHE 400 HB3 -0.12 0.11 0.04 -0.04 3.06 3.05 1b5iA1 PHE 400 HD2 -0.22 0.01 -0.15 -0.04 7.28 6.88 1b5iA1 PHE 400 HE2 -0.06 0.04 -0.13 -0.04 7.38 7.20 1b5iA1 PHE 400 HZ -0.15 0.41 0.02 -0.04 7.32 7.55 1b5iA1 LEU 401 H -0.25 0.45 -0.11 -0.55 8.37 7.91 1b5iA1 LEU 401 HA -0.59 0.07 0.48 -0.75 4.35 3.56 1b5iA1 LEU 401 HB2 -0.29 0.07 0.11 -0.04 1.64 1.49 1b5iA1 LEU 401 HB3 -0.22 0.03 0.01 -0.04 1.64 1.42 1b5iA1 LEU 401 HG -0.98 0.13 0.08 -0.04 1.64 0.83 1b5iA1 LEU 401 HD13 -0.88 -0.04 -0.02 -0.04 0.93 -0.05 1b5iA1 LEU 401 HD23 -0.68 0.00 -0.01 -0.04 0.89 0.16 1b5iA1 ASP 402 H -0.11 0.37 -0.18 -0.55 8.40 7.93 1b5iA1 ASP 402 HA 0.02 0.05 0.44 -0.75 4.63 4.40 1b5iA1 ASP 402 HB2 -0.03 0.00 0.14 -0.04 2.71 2.78 1b5iA1 ASP 402 HB3 -0.03 0.07 0.19 -0.04 2.70 2.88 1b5iA1 THR 403 H -0.11 0.51 -0.13 -0.55 8.28 8.00 1b5iA1 THR 403 HA -0.01 0.03 0.42 -0.75 4.39 4.07 1b5iA1 THR 403 HB -0.17 0.05 0.10 -0.04 4.32 4.26 1b5iA1 THR 403 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.02 1b5iA1 ARG 404 H -0.41 0.36 -0.23 -0.55 8.46 7.63 1b5iA1 ARG 404 HA -0.59 0.06 0.30 -0.75 4.34 3.35 1b5iA1 ARG 404 HB2 -0.61 0.04 0.13 -0.04 1.90 1.41 1b5iA1 ARG 404 HB3 -0.54 -0.02 -0.03 -0.04 1.80 1.17 1b5iA1 ARG 404 HG2 -1.32 0.01 -0.09 -0.04 1.67 0.22 1b5iA1 ARG 404 HG3 -0.92 0.01 -0.03 -0.04 1.67 0.69 1b5iA1 ARG 404 HD2 -1.16 -0.03 -0.07 -0.04 3.22 1.91 1b5iA1 ARG 404 HD3 -1.40 -0.05 -0.09 -0.04 3.22 1.64 1b5iA1 HIS 405 H -0.15 0.47 -0.11 -0.55 8.41 8.07 1b5iA1 HIS 405 HA 0.02 0.03 0.39 -0.75 4.63 4.32 1b5iA1 HIS 405 HB2 -0.05 0.01 0.12 -0.04 3.26 3.30 1b5iA1 HIS 405 HB3 -0.01 -0.02 -0.03 -0.04 3.20 3.10 1b5iA1 HIS 405 HD2 -0.13 -0.02 -0.13 -0.04 6.97 6.65 1b5iA1 HIS 405 HE1 -0.10 0.18 0.10 -0.04 7.75 7.88 1b5iA1 GLN 406 H 0.08 0.53 -0.19 -0.55 8.47 8.34 1b5iA1 GLN 406 HA 0.07 -0.04 0.44 -0.75 4.36 4.09 1b5iA1 GLN 406 HB2 0.04 0.12 0.18 -0.04 2.15 2.45 1b5iA1 GLN 406 HB3 0.03 -0.10 0.07 -0.04 2.02 1.97 1b5iA1 GLN 406 HG2 0.03 -0.07 0.04 -0.04 2.40 2.36 1b5iA1 GLN 406 HG3 0.04 0.12 0.06 -0.04 2.39 2.56 1b5iA1 GLN 406 HE21 0.01 -0.10 -0.02 -0.04 6.97 6.83 1b5iA1 GLN 406 HE22 0.02 0.06 -0.00 -0.04 7.69 7.73 1b5iA1 GLY 407 H 0.23 0.36 -0.43 -0.55 8.43 8.04 1b5iA1 GLY 407 HA2 -0.02 -0.05 -0.04 -0.51 4.01 3.39 1b5iA1 GLY 407 HA3 -0.42 -0.02 0.32 -0.51 4.01 3.38 1b5iA1 THR 408 HA 0.03 0.04 -0.64 -0.75 4.39 3.07 1b5iA1 THR 408 HB 0.05 -0.09 0.06 -0.04 4.32 4.31 1b5iA1 THR 408 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.06 1b5iA1 PHE 409 H -0.17 0.55 0.30 -0.55 8.34 8.47 1b5iA1 PHE 409 HA -0.01 0.06 0.60 -0.75 4.62 4.51 1b5iA1 PHE 409 HB2 -0.02 -0.18 -0.02 -0.04 3.15 2.89 1b5iA1 PHE 409 HB3 -0.04 0.13 -0.56 -0.04 3.06 2.55 1b5iA1 PHE 409 HD2 -0.07 0.00 -0.66 -0.04 7.28 6.51 1b5iA1 PHE 409 HE2 -0.03 0.15 -0.19 -0.04 7.38 7.27 1b5iA1 PHE 409 HZ -0.04 0.24 -0.15 -0.04 7.32 7.33 1b5iA1 ASP 410 H 0.17 0.05 0.09 -0.55 8.40 8.17 1b5iA1 ASP 410 HA -0.37 0.24 0.92 -0.75 4.63 4.66 1b5iA1 ASP 410 HB2 0.12 0.04 0.35 -0.04 2.71 3.18 1b5iA1 ASP 410 HB3 -0.27 0.03 0.12 -0.04 2.70 2.54 1b5iA1 VAL 411 H 0.12 0.35 0.31 -0.55 8.24 8.46 1b5iA1 VAL 411 HA 0.01 0.35 1.01 -0.75 4.13 4.75 1b5iA1 VAL 411 HB 0.27 0.04 0.13 -0.04 2.12 2.52 1b5iA1 VAL 411 HG13 0.32 -0.01 -0.20 -0.04 0.97 1.03 1b5iA1 VAL 411 HG23 -0.63 -0.01 -0.19 -0.04 0.95 0.08 1b5iA1 ALA 412 H 0.21 0.80 0.30 -0.55 8.40 9.16 1b5iA1 ALA 412 HA 0.19 0.12 1.04 -0.75 4.34 4.94 1b5iA1 ALA 412 HB3 -0.27 0.01 -0.03 -0.04 1.41 1.08 1b5iA1 ARG 413 H 0.26 0.69 0.35 -0.55 8.46 9.21 1b5iA1 ARG 413 HA -0.26 0.06 0.59 -0.75 4.34 3.98 1b5iA1 ARG 413 HB2 0.23 0.00 0.11 -0.04 1.90 2.20 1b5iA1 ARG 413 HB3 0.08 -0.09 0.27 -0.04 1.80 2.02 1b5iA1 ARG 413 HG2 -0.63 0.08 0.08 -0.04 1.67 1.15 1b5iA1 ARG 413 HG3 -0.07 -0.06 0.02 -0.04 1.67 1.52 1b5iA1 ARG 413 HD2 -0.87 -0.11 -0.01 -0.04 3.22 2.19 1b5iA1 ARG 413 HD3 -0.27 -0.00 -0.18 -0.04 3.22 2.73 1b5iA1 ALA 414 H -0.76 0.46 0.43 -0.55 8.40 7.98 1b5iA1 ALA 414 HA -0.22 0.08 0.69 -0.75 4.34 4.13 1b5iA1 ALA 414 HB3 -0.87 0.03 -0.13 -0.04 1.41 0.39 1b5iA1 GLY 415 H -0.07 0.30 0.17 -0.55 8.43 8.29 1b5iA1 GLY 415 HA2 0.14 0.38 0.75 -0.51 4.01 4.77 1b5iA1 GLY 415 HA3 0.07 -0.05 0.38 -0.51 4.01 3.89 1b5iA1 TRP 416 H 0.46 0.47 0.29 -0.55 7.97 8.63 1b5iA1 TRP 416 HA -0.04 0.20 0.95 -0.75 4.62 4.97 1b5iA1 TRP 416 HB2 0.18 0.02 -0.03 -0.04 3.23 3.36 1b5iA1 TRP 416 HB3 -0.21 -0.04 0.07 -0.04 3.23 3.02 1b5iA1 TRP 416 HD1 -2.78 -0.12 -0.30 -0.04 7.22 3.98 1b5iA1 TRP 416 HE1 -0.60 0.16 -0.07 -0.04 10.20 9.65 1b5iA1 TRP 416 HE3 0.00 -0.00 0.10 -0.04 7.59 7.64 1b5iA1 TRP 416 HZ2 -0.02 -0.04 0.04 -0.04 7.44 7.38 1b5iA1 TRP 416 HZ3 -0.02 0.01 0.07 -0.04 7.13 7.15 1b5iA1 TRP 416 HH2 -0.12 -0.02 0.04 -0.04 7.19 7.04 1b5iA1 CYS 417 H -0.97 0.24 0.14 -0.55 8.50 7.36 1b5iA1 CYS 417 HA -0.33 0.23 1.09 -0.75 4.58 4.83 1b5iA1 CYS 417 HB2 -0.44 -0.03 0.03 -0.04 2.97 2.48 1b5iA1 CYS 417 HB3 -0.37 0.14 -0.03 -0.04 2.97 2.67 1b5iA1 ALA 418 H -0.11 0.60 0.24 -0.55 8.40 8.58 1b5iA1 ALA 418 HA -0.27 -0.01 0.31 -0.75 4.34 3.63 1b5iA1 ALA 418 HB3 0.02 0.02 0.00 -0.04 1.41 1.40 1b5iA1 ASP 419 H -0.12 0.06 0.20 -0.55 8.40 7.99 1b5iA1 ASP 419 HA 0.03 0.22 0.79 -0.75 4.63 4.91 1b5iA1 ASP 419 HB2 0.31 -0.05 0.06 -0.04 2.71 3.00 1b5iA1 ASP 419 HB3 0.15 -0.01 0.06 -0.04 2.70 2.87 1b5iA1 TYR 420 H -0.22 0.11 0.14 -0.55 8.29 7.77 1b5iA1 TYR 420 HA 0.02 0.20 0.42 -0.75 4.56 4.45 1b5iA1 TYR 420 HB2 -0.03 -0.04 -0.15 -0.04 3.06 2.81 1b5iA1 TYR 420 HB3 0.04 0.25 -0.25 -0.04 2.98 2.98 1b5iA1 TYR 420 HD2 0.02 0.04 -0.29 -0.04 7.15 6.87 1b5iA1 TYR 420 HE2 -0.14 -0.00 -0.14 -0.04 6.85 6.52 1b5iA1 ASN 421 H 0.09 0.22 0.02 -0.55 8.53 8.31 1b5iA1 ASN 421 HA -0.06 0.07 0.58 -0.75 4.76 4.59 1b5iA1 ASN 421 HB2 0.04 0.04 0.06 -0.04 2.88 2.97 1b5iA1 ASN 421 HB3 0.04 0.03 0.22 -0.04 2.79 3.05 1b5iA1 ASN 421 HD21 0.04 0.07 0.03 -0.04 7.03 7.12 1b5iA1 ASN 421 HD22 0.05 0.06 0.03 -0.04 7.74 7.84 1b5iA1 GLU 422 H -0.23 0.48 0.22 -0.55 8.60 8.52 1b5iA1 GLU 422 HA -0.15 0.42 0.57 -0.75 4.29 4.38 1b5iA1 GLU 422 HB2 -0.05 0.06 -0.51 -0.04 2.09 1.54 1b5iA1 GLU 422 HB3 -0.18 -0.13 -0.12 -0.04 1.99 1.51 1b5iA1 GLU 422 HG2 -0.17 0.14 0.09 -0.04 2.34 2.35 1b5iA1 GLU 422 HG3 -0.67 -0.03 -0.06 -0.04 2.34 1.55 1b5iA1 PRO 423 HA -0.31 0.05 0.37 -0.51 4.44 4.04 1b5iA1 PRO 423 HB2 -1.47 0.03 -0.02 -0.04 2.28 0.78 1b5iA1 PRO 423 HB3 -0.44 0.01 -0.01 -0.04 2.02 1.54 1b5iA1 PRO 423 HG2 -0.06 0.21 -0.29 -0.04 2.03 1.84 1b5iA1 PRO 423 HG3 -0.20 0.03 -0.33 -0.04 2.03 1.48 1b5iA1 PRO 423 HD2 -0.22 0.08 0.13 -0.04 3.68 3.63 1b5iA1 PRO 423 HD3 -0.15 0.64 0.13 -0.04 3.65 4.23 1b5iA1 THR 424 H -0.47 0.19 -0.30 -0.55 8.28 7.15 1b5iA1 THR 424 HA -0.24 -0.01 0.35 -0.75 4.39 3.73 1b5iA1 THR 424 HB -0.01 0.03 0.01 -0.04 4.32 4.31 1b5iA1 THR 424 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1b5iA1 SER 425 H -0.49 0.47 -0.26 -0.55 8.46 7.63 1b5iA1 SER 425 HA -0.36 0.06 0.37 -0.75 4.49 3.81 1b5iA1 SER 425 HB2 -1.66 0.06 0.18 -0.04 3.95 2.49 1b5iA1 SER 425 HB3 -0.36 0.08 0.16 -0.04 3.93 3.77 1b5iA1 PHE 426 H -0.01 0.26 -0.29 -0.55 8.34 7.75 1b5iA1 PHE 426 HA -0.33 0.19 0.71 -0.75 4.62 4.44 1b5iA1 PHE 426 HB2 -0.33 0.06 0.11 -0.04 3.15 2.95 1b5iA1 PHE 426 HB3 -0.59 -0.06 -0.21 -0.04 3.06 2.16 1b5iA1 PHE 426 HD2 -0.99 -0.07 -0.20 -0.04 7.28 5.97 1b5iA1 PHE 426 HE2 -0.19 0.00 -0.05 -0.04 7.38 7.10 1b5iA1 PHE 426 HZ -0.13 0.08 -0.09 -0.04 7.32 7.14 1b5iA1 LEU 427 H -0.08 0.54 0.14 -0.55 8.37 8.43 1b5iA1 LEU 427 HA 0.22 0.04 0.26 -0.75 4.35 4.12 1b5iA1 LEU 427 HB2 -0.11 -0.03 -0.01 -0.04 1.64 1.46 1b5iA1 LEU 427 HB3 0.08 0.01 -0.03 -0.04 1.64 1.65 1b5iA1 LEU 427 HG -0.03 0.00 0.01 -0.04 1.64 1.59 1b5iA1 LEU 427 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 1b5iA1 LEU 427 HD23 0.26 -0.00 -0.09 -0.04 0.89 1.02 1b5iA1 ASN 428 H -0.21 0.63 -0.18 -0.55 8.53 8.23 1b5iA1 ASN 428 HA -0.06 -0.01 0.25 -0.75 4.76 4.19 1b5iA1 ASN 428 HB2 -0.95 0.17 -0.02 -0.04 2.88 2.04 1b5iA1 ASN 428 HB3 -1.14 -0.06 -0.04 -0.04 2.79 1.51 1b5iA1 ASN 428 HD21 0.07 0.03 -0.05 -0.04 7.03 7.04 1b5iA1 ASN 428 HD22 -0.50 0.00 -0.10 -0.04 7.74 7.10 1b5iA1 THR 429 H -0.27 0.44 -0.51 -0.55 8.28 7.39 1b5iA1 THR 429 HA -0.16 -0.02 0.35 -0.75 4.39 3.80 1b5iA1 THR 429 HB -0.62 0.05 -0.04 -0.04 4.32 3.66 1b5iA1 THR 429 HG23 -0.97 -0.01 -0.02 -0.04 1.22 0.19 1b5iA1 MET 430 H 0.01 0.45 -0.33 -0.55 8.47 8.04 1b5iA1 MET 430 HA -0.15 0.19 0.83 -0.75 4.52 4.64 1b5iA1 MET 430 HB2 -0.40 0.05 0.00 -0.04 2.15 1.76 1b5iA1 MET 430 HB3 -0.51 -0.06 0.07 -0.04 2.03 1.49 1b5iA1 MET 430 HG2 -0.30 0.02 -0.20 -0.04 2.63 2.11 1b5iA1 MET 430 HG3 -0.56 -0.07 -0.09 -0.04 2.56 1.80 1b5iA1 MET 430 HE3 -0.94 -0.00 -0.14 -0.04 2.10 0.97 1b5iA1 LEU 431 H 0.12 0.28 -0.32 -0.55 8.37 7.91 1b5iA1 LEU 431 HA 0.27 -0.05 0.48 -0.75 4.35 4.30 1b5iA1 LEU 431 HB2 0.11 0.11 0.07 -0.04 1.64 1.89 1b5iA1 LEU 431 HB3 0.11 -0.11 -0.00 -0.04 1.64 1.60 1b5iA1 LEU 431 HG 0.16 0.05 0.05 -0.04 1.64 1.86 1b5iA1 LEU 431 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 1b5iA1 LEU 431 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 1b5iA1 SER 432 H 0.06 0.01 0.15 -0.55 8.46 8.14 1b5iA1 SER 432 HA -0.04 0.32 0.39 -0.75 4.49 4.41 1b5iA1 SER 432 HB2 0.01 -0.09 0.04 -0.04 3.95 3.86 1b5iA1 SER 432 HB3 -0.02 0.08 -0.07 -0.04 3.93 3.88 1b5iA1 ASP 433 H 0.03 -0.05 -0.25 -0.55 8.40 7.58 1b5iA1 ASP 433 HA 0.00 0.28 0.75 -0.75 4.63 4.91 1b5iA1 ASP 433 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 1b5iA1 ASP 433 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1b5iA1 SER 434 H 0.02 0.63 -0.35 -0.55 8.46 8.21 1b5iA1 SER 434 HA 0.04 -0.05 0.43 -0.75 4.49 4.16 1b5iA1 SER 434 HB2 0.10 0.09 0.10 -0.04 3.95 4.20 1b5iA1 SER 434 HB3 -0.01 0.24 0.05 -0.04 3.93 4.16 1b5iA1 SER 435 H -0.04 0.01 0.18 -0.55 8.46 8.06 1b5iA1 SER 435 HA -0.03 0.18 0.42 -0.75 4.49 4.30 1b5iA1 SER 435 HB2 -0.08 0.14 0.12 -0.04 3.95 4.09 1b5iA1 SER 435 HB3 -0.07 -0.01 0.12 -0.04 3.93 3.93 1b5iA1 ASN 436 H -0.05 -0.07 -0.32 -0.55 8.53 7.55 1b5iA1 ASN 436 HA 0.00 0.21 0.79 -0.75 4.76 5.00 1b5iA1 ASN 436 HB2 -0.20 -0.04 -0.00 -0.04 2.88 2.59 1b5iA1 ASN 436 HB3 -0.41 -0.03 0.15 -0.04 2.79 2.46 1b5iA1 ASN 436 HD21 -1.06 -0.05 -0.05 -0.04 7.03 5.82 1b5iA1 ASN 436 HD22 -0.09 0.01 0.01 -0.04 7.74 7.64 1b5iA1 ASN 437 H -0.09 0.51 -0.39 -0.55 8.53 8.02 1b5iA1 ASN 437 HA -0.22 0.07 0.71 -0.75 4.76 4.56 1b5iA1 ASN 437 HB2 -0.10 0.01 0.08 -0.04 2.88 2.84 1b5iA1 ASN 437 HB3 -0.12 0.13 0.19 -0.04 2.79 2.95 1b5iA1 ASN 437 HD21 -0.01 0.13 -0.08 -0.04 7.03 7.04 1b5iA1 ASN 437 HD22 -0.04 0.37 -0.39 -0.04 7.74 7.64 1b5iA1 THR 438 H -0.26 0.33 0.17 -0.55 8.28 7.98 1b5iA1 THR 438 HA -0.48 0.29 0.48 -0.75 4.39 3.93 1b5iA1 THR 438 HB -0.29 -0.01 -0.05 -0.04 4.32 3.92 1b5iA1 THR 438 HG23 -0.73 0.02 -0.25 -0.04 1.22 0.22 1b5iA1 ALA 439 H -0.19 0.04 -0.16 -0.55 8.40 7.55 1b5iA1 ALA 439 HA 0.07 0.21 0.60 -0.75 4.34 4.46 1b5iA1 ALA 439 HB3 -0.11 -0.00 0.04 -0.04 1.41 1.30 1b5iA1 HIS 440 H -0.32 0.17 -0.48 -0.55 8.41 7.23 1b5iA1 HIS 440 HA -0.02 0.17 0.23 -0.75 4.63 4.25 1b5iA1 HIS 440 HB2 -0.06 -0.05 -0.05 -0.04 3.26 3.06 1b5iA1 HIS 440 HB3 -0.04 -0.05 0.14 -0.04 3.20 3.21 1b5iA1 HIS 440 HD2 0.05 0.09 -0.32 -0.04 6.97 6.75 1b5iA1 HIS 440 HE1 0.04 0.17 -0.00 -0.04 7.75 7.90 1b5iA1 TYR 441 H 0.04 -0.01 -0.29 -0.55 8.29 7.48 1b5iA1 TYR 441 HA -0.07 0.14 0.64 -0.75 4.56 4.52 1b5iA1 TYR 441 HB2 -0.15 0.11 -0.05 -0.04 3.06 2.93 1b5iA1 TYR 441 HB3 -0.21 -0.04 0.03 -0.04 2.98 2.72 1b5iA1 TYR 441 HD2 -0.26 0.17 -0.04 -0.04 7.15 6.98 1b5iA1 TYR 441 HE2 -0.51 -0.00 -0.07 -0.04 6.85 6.23 1b5iA1 LYS 442 H -0.34 0.26 0.01 -0.55 8.42 7.80 1b5iA1 LYS 442 HA -0.24 0.11 0.92 -0.75 4.32 4.36 1b5iA1 LYS 442 HB2 -0.11 0.04 0.12 -0.04 1.87 1.88 1b5iA1 LYS 442 HB3 -0.10 -0.09 0.03 -0.04 1.79 1.58 1b5iA1 LYS 442 HG2 -0.06 0.07 -0.06 -0.04 1.46 1.38 1b5iA1 LYS 442 HG3 -0.04 0.07 -0.48 -0.04 1.46 0.97 1b5iA1 LYS 442 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.59 1b5iA1 LYS 442 HD3 -0.03 -0.11 -0.04 -0.04 1.68 1.45 1b5iA1 LYS 442 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.84 1b5iA1 LYS 442 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.90 1b5iA1 SER 443 H -0.36 0.22 0.04 -0.55 8.46 7.81 1b5iA1 SER 443 HA -0.19 0.32 0.90 -0.75 4.49 4.77 1b5iA1 SER 443 HB2 -0.44 0.20 -0.02 -0.04 3.95 3.65 1b5iA1 SER 443 HB3 -0.37 0.05 0.08 -0.04 3.93 3.65 1b5iA1 PRO 444 HA 0.01 0.05 0.40 -0.51 4.44 4.39 1b5iA1 PRO 444 HB2 0.00 0.03 0.08 -0.04 2.28 2.36 1b5iA1 PRO 444 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1b5iA1 PRO 444 HG2 -0.02 0.10 0.07 -0.04 2.03 2.14 1b5iA1 PRO 444 HG3 -0.02 0.07 0.03 -0.04 2.03 2.06 1b5iA1 PRO 444 HD2 -0.03 0.10 0.21 -0.04 3.68 3.91 1b5iA1 PRO 444 HD3 -0.08 0.33 0.04 -0.04 3.65 3.90 1b5iA1 ALA 445 H 0.03 0.17 -0.18 -0.55 8.40 7.87 1b5iA1 ALA 445 HA 0.03 0.09 0.30 -0.75 4.34 4.01 1b5iA1 ALA 445 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1b5iA1 PHE 446 H 0.19 0.08 -0.22 -0.55 8.34 7.84 1b5iA1 PHE 446 HA 0.06 0.05 0.46 -0.75 4.62 4.43 1b5iA1 PHE 446 HB2 0.17 -0.00 0.04 -0.04 3.15 3.31 1b5iA1 PHE 446 HB3 0.04 0.07 0.11 -0.04 3.06 3.25 1b5iA1 PHE 446 HD2 0.09 0.01 -0.13 -0.04 7.28 7.21 1b5iA1 PHE 446 HE2 0.04 -0.01 -0.25 -0.04 7.38 7.12 1b5iA1 PHE 446 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 1b5iA1 ASP 447 H 0.15 0.64 -0.05 -0.55 8.40 8.59 1b5iA1 ASP 447 HA 0.03 -0.00 0.35 -0.75 4.63 4.26 1b5iA1 ASP 447 HB2 0.04 0.11 0.15 -0.04 2.71 2.96 1b5iA1 ASP 447 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 1b5iA1 LYS 448 H 0.01 0.56 -0.19 -0.55 8.42 8.24 1b5iA1 LYS 448 HA -0.01 0.00 0.41 -0.75 4.32 3.97 1b5iA1 LYS 448 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1b5iA1 LYS 448 HB3 -0.00 0.11 0.15 -0.04 1.79 2.00 1b5iA1 LYS 448 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1b5iA1 LYS 448 HG3 -0.01 0.00 -0.24 -0.04 1.46 1.17 1b5iA1 LYS 448 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 1b5iA1 LYS 448 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1b5iA1 LYS 448 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1b5iA1 LYS 448 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1b5iA1 LEU 449 H -0.07 0.54 -0.06 -0.55 8.37 8.23 1b5iA1 LEU 449 HA -0.05 -0.01 0.43 -0.75 4.35 3.96 1b5iA1 LEU 449 HB2 -0.20 0.09 0.14 -0.04 1.64 1.63 1b5iA1 LEU 449 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.51 1b5iA1 LEU 449 HG -0.02 0.19 0.10 -0.04 1.64 1.86 1b5iA1 LEU 449 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.66 1b5iA1 LEU 449 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1b5iA1 ILE 450 H -0.23 0.45 -0.19 -0.55 8.25 7.72 1b5iA1 ILE 450 HA -0.01 0.00 0.46 -0.75 4.18 3.88 1b5iA1 ILE 450 HB -0.11 0.11 0.08 -0.04 1.89 1.93 1b5iA1 ILE 450 HG12 -0.73 0.19 0.01 -0.04 1.49 0.93 1b5iA1 ILE 450 HG13 -0.34 -0.00 -0.13 -0.04 1.21 0.70 1b5iA1 ILE 450 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 1b5iA1 ILE 450 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.59 1b5iA1 ALA 451 H -0.02 0.56 -0.08 -0.55 8.40 8.31 1b5iA1 ALA 451 HA 0.05 0.00 0.32 -0.75 4.34 3.96 1b5iA1 ALA 451 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1b5iA1 ASP 452 H -0.02 0.57 -0.23 -0.55 8.40 8.18 1b5iA1 ASP 452 HA -0.02 -0.01 0.45 -0.75 4.63 4.30 1b5iA1 ASP 452 HB2 -0.04 0.23 0.15 -0.04 2.71 3.02 1b5iA1 ASP 452 HB3 -0.03 -0.10 0.02 -0.04 2.70 2.55 1b5iA1 THR 453 H -0.01 0.50 -0.35 -0.55 8.28 7.87 1b5iA1 THR 453 HA -0.08 -0.03 0.37 -0.75 4.39 3.89 1b5iA1 THR 453 HB -0.09 -0.12 0.09 -0.04 4.32 4.17 1b5iA1 THR 453 HG23 -0.10 0.03 0.07 -0.04 1.22 1.18 1b5iA1 LEU 454 H -0.01 0.37 -0.18 -0.55 8.37 8.01 1b5iA1 LEU 454 HA 0.00 0.19 0.97 -0.75 4.35 4.76 1b5iA1 LEU 454 HB2 -0.13 0.02 0.08 -0.04 1.64 1.57 1b5iA1 LEU 454 HB3 -0.10 0.10 0.17 -0.04 1.64 1.77 1b5iA1 LEU 454 HG 0.10 -0.10 -0.13 -0.04 1.64 1.46 1b5iA1 LEU 454 HD13 -0.21 0.01 -0.06 -0.04 0.93 0.63 1b5iA1 LEU 454 HD23 0.02 0.07 0.10 -0.04 0.89 1.04 1b5iA1 LYS 455 H -0.02 0.29 -0.27 -0.55 8.42 7.87 1b5iA1 LYS 455 HA -0.02 0.11 0.68 -0.75 4.32 4.34 1b5iA1 LYS 455 HB2 -0.02 0.11 0.15 -0.04 1.87 2.07 1b5iA1 LYS 455 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.76 1b5iA1 LYS 455 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1b5iA1 LYS 455 HG3 -0.03 0.00 -0.15 -0.04 1.46 1.24 1b5iA1 LYS 455 HD2 -0.01 0.03 -0.17 -0.04 1.69 1.49 1b5iA1 LYS 455 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 1b5iA1 LYS 455 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.79 1b5iA1 LYS 455 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1b5iA1 VAL 456 H -0.02 0.22 -0.22 -0.55 8.24 7.67 1b5iA1 VAL 456 HA -0.01 0.13 0.76 -0.75 4.13 4.26 1b5iA1 VAL 456 HB -0.02 -0.14 0.10 -0.04 2.12 2.02 1b5iA1 VAL 456 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 1b5iA1 VAL 456 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.78 1b5iA1 ALA 457 H 0.01 0.13 -0.03 -0.55 8.40 7.96 1b5iA1 ALA 457 HA 0.02 0.27 0.79 -0.75 4.34 4.66 1b5iA1 ALA 457 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1b5iA1 ASP 458 H -0.01 0.28 -0.28 -0.55 8.40 7.85 1b5iA1 ASP 458 HA 0.01 0.14 0.79 -0.75 4.63 4.82 1b5iA1 ASP 458 HB2 0.00 0.13 -0.14 -0.04 2.71 2.66 1b5iA1 ASP 458 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 1b5iA1 ASP 459 H 0.01 0.23 0.13 -0.55 8.40 8.23 1b5iA1 ASP 459 HA -0.00 0.14 0.41 -0.75 4.63 4.43 1b5iA1 ASP 459 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1b5iA1 ASP 459 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 1b5iA1 THR 460 H -0.00 0.10 -0.05 -0.55 8.28 7.77 1b5iA1 THR 460 HA -0.01 0.14 0.52 -0.75 4.39 4.28 1b5iA1 THR 460 HB -0.01 -0.04 0.06 -0.04 4.32 4.30 1b5iA1 THR 460 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1b5iA1 GLN 461 H -0.03 0.06 -0.23 -0.55 8.47 7.72 1b5iA1 GLN 461 HA -0.05 0.09 0.48 -0.75 4.36 4.12 1b5iA1 GLN 461 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 1b5iA1 GLN 461 HB3 -0.05 0.07 -0.02 -0.04 2.02 1.98 1b5iA1 GLN 461 HG2 -0.02 0.04 0.01 -0.04 2.40 2.38 1b5iA1 GLN 461 HG3 -0.02 -0.10 0.02 -0.04 2.39 2.24 1b5iA1 GLN 461 HE21 -0.01 0.04 0.00 -0.04 6.97 6.97 1b5iA1 GLN 461 HE22 -0.01 -0.06 0.01 -0.04 7.69 7.59 1b5iA1 ARG 462 H -0.10 0.45 -0.09 -0.55 8.46 8.17 1b5iA1 ARG 462 HA -0.30 0.08 0.54 -0.75 4.34 3.91 1b5iA1 ARG 462 HB2 -0.13 0.00 0.16 -0.04 1.90 1.90 1b5iA1 ARG 462 HB3 -0.53 -0.05 -0.06 -0.04 1.80 1.12 1b5iA1 ARG 462 HG2 -0.13 0.02 0.14 -0.04 1.67 1.66 1b5iA1 ARG 462 HG3 -0.08 0.02 0.12 -0.04 1.67 1.69 1b5iA1 ARG 462 HD2 0.03 -0.11 -0.04 -0.04 3.22 3.06 1b5iA1 ARG 462 HD3 0.15 -0.07 -0.01 -0.04 3.22 3.24 1b5iA1 SER 463 H -0.12 0.60 -0.08 -0.55 8.46 8.32 1b5iA1 SER 463 HA -0.03 0.06 0.54 -0.75 4.49 4.31 1b5iA1 SER 463 HB2 -0.02 0.02 0.18 -0.04 3.95 4.08 1b5iA1 SER 463 HB3 0.01 -0.06 0.00 -0.04 3.93 3.85 1b5iA1 GLU 464 H -0.08 0.53 -0.16 -0.55 8.60 8.35 1b5iA1 GLU 464 HA -0.02 0.04 0.57 -0.75 4.29 4.12 1b5iA1 GLU 464 HB2 -0.05 0.09 0.20 -0.04 2.09 2.29 1b5iA1 GLU 464 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 1b5iA1 GLU 464 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1b5iA1 GLU 464 HG3 -0.03 0.13 0.10 -0.04 2.34 2.51 1b5iA1 LEU 465 H -0.16 0.57 -0.17 -0.55 8.37 8.06 1b5iA1 LEU 465 HA -0.06 -0.01 0.52 -0.75 4.35 4.06 1b5iA1 LEU 465 HB2 -0.27 0.13 0.21 -0.04 1.64 1.66 1b5iA1 LEU 465 HB3 -0.12 0.03 -0.00 -0.04 1.64 1.51 1b5iA1 LEU 465 HG -0.09 0.05 0.04 -0.04 1.64 1.60 1b5iA1 LEU 465 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.59 1b5iA1 LEU 465 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 1b5iA1 TYR 466 H -0.25 0.56 -0.08 -0.55 8.29 7.96 1b5iA1 TYR 466 HA -0.05 0.01 0.45 -0.75 4.56 4.22 1b5iA1 TYR 466 HB2 -0.04 0.14 0.13 -0.04 3.06 3.25 1b5iA1 TYR 466 HB3 -0.04 -0.10 -0.02 -0.04 2.98 2.78 1b5iA1 TYR 466 HD2 -0.05 0.06 -0.05 -0.04 7.15 7.07 1b5iA1 TYR 466 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1b5iA1 ALA 467 H 0.06 0.67 -0.10 -0.55 8.40 8.49 1b5iA1 ALA 467 HA 0.05 -0.05 0.50 -0.75 4.34 4.09 1b5iA1 ALA 467 HB3 0.02 0.06 0.18 -0.04 1.41 1.63 1b5iA1 LYS 468 H 0.02 0.61 -0.13 -0.55 8.42 8.37 1b5iA1 LYS 468 HA 0.04 -0.00 0.51 -0.75 4.32 4.11 1b5iA1 LYS 468 HB2 0.00 0.13 0.17 -0.04 1.87 2.13 1b5iA1 LYS 468 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 1b5iA1 LYS 468 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 1b5iA1 LYS 468 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1b5iA1 LYS 468 HD2 -0.01 0.04 -0.09 -0.04 1.69 1.58 1b5iA1 LYS 468 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1b5iA1 LYS 468 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1b5iA1 LYS 468 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1b5iA1 ALA 469 H 0.05 0.55 -0.21 -0.55 8.40 8.24 1b5iA1 ALA 469 HA 0.06 -0.02 0.46 -0.75 4.34 4.09 1b5iA1 ALA 469 HB3 -0.10 0.03 0.09 -0.04 1.41 1.38 1b5iA1 GLU 470 H 0.10 0.55 -0.14 -0.55 8.60 8.57 1b5iA1 GLU 470 HA 0.14 -0.03 0.45 -0.75 4.29 4.10 1b5iA1 GLU 470 HB2 0.07 0.16 0.21 -0.04 2.09 2.48 1b5iA1 GLU 470 HB3 0.07 -0.01 0.07 -0.04 1.99 2.07 1b5iA1 GLU 470 HG2 0.07 0.08 0.05 -0.04 2.34 2.50 1b5iA1 GLU 470 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1b5iA1 GLN 471 H 0.08 0.53 -0.10 -0.55 8.47 8.44 1b5iA1 GLN 471 HA 0.08 0.02 0.48 -0.75 4.36 4.19 1b5iA1 GLN 471 HB2 0.06 0.09 0.22 -0.04 2.15 2.48 1b5iA1 GLN 471 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 1b5iA1 GLN 471 HG2 0.04 -0.01 0.06 -0.04 2.40 2.44 1b5iA1 GLN 471 HG3 0.04 0.15 0.11 -0.04 2.39 2.65 1b5iA1 GLN 471 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1b5iA1 GLN 471 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1b5iA1 GLN 472 H 0.13 0.61 -0.14 -0.55 8.47 8.53 1b5iA1 GLN 472 HA 0.12 0.01 0.45 -0.75 4.36 4.18 1b5iA1 GLN 472 HB2 0.15 0.02 0.08 -0.04 2.15 2.36 1b5iA1 GLN 472 HB3 0.32 0.13 0.15 -0.04 2.02 2.59 1b5iA1 GLN 472 HG2 0.27 -0.14 -0.10 -0.04 2.40 2.39 1b5iA1 GLN 472 HG3 0.28 0.03 -0.19 -0.04 2.39 2.47 1b5iA1 GLN 472 HE21 0.09 0.03 0.00 -0.04 6.97 7.05 1b5iA1 GLN 472 HE22 0.15 0.02 0.00 -0.04 7.69 7.83 1b5iA1 LEU 473 H 0.17 0.54 -0.12 -0.55 8.37 8.42 1b5iA1 LEU 473 HA -0.20 0.00 0.38 -0.75 4.35 3.78 1b5iA1 LEU 473 HB2 0.00 0.00 0.14 -0.04 1.64 1.75 1b5iA1 LEU 473 HB3 -0.01 0.00 0.16 -0.04 1.64 1.75 1b5iA1 LEU 473 HG -0.33 -0.05 -0.12 -0.04 1.64 1.09 1b5iA1 LEU 473 HD13 -0.91 0.01 -0.03 -0.04 0.93 -0.04 1b5iA1 LEU 473 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.56 1b5iA1 ASP 474 H 0.06 0.63 -0.06 -0.55 8.40 8.48 1b5iA1 ASP 474 HA 0.07 0.03 0.48 -0.75 4.63 4.46 1b5iA1 ASP 474 HB2 0.16 0.02 0.16 -0.04 2.71 3.01 1b5iA1 ASP 474 HB3 0.14 0.03 0.21 -0.04 2.70 3.04 1b5iA1 LYS 475 H 0.08 0.68 -0.04 -0.55 8.42 8.59 1b5iA1 LYS 475 HA 0.07 -0.03 0.39 -0.75 4.32 4.00 1b5iA1 LYS 475 HB2 0.08 -0.00 0.16 -0.04 1.87 2.06 1b5iA1 LYS 475 HB3 0.08 0.10 0.22 -0.04 1.79 2.16 1b5iA1 LYS 475 HG2 0.06 0.02 -0.15 -0.04 1.46 1.35 1b5iA1 LYS 475 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 1b5iA1 LYS 475 HD2 0.08 -0.01 0.02 -0.04 1.69 1.73 1b5iA1 LYS 475 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.64 1b5iA1 LYS 475 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.94 1b5iA1 LYS 475 HE3 0.07 0.05 -0.02 -0.04 2.99 3.05 1b5iA1 ASP 476 H 0.05 0.48 -0.26 -0.55 8.40 8.12 1b5iA1 ASP 476 HA 0.04 0.05 0.67 -0.75 4.63 4.64 1b5iA1 ASP 476 HB2 0.07 0.04 0.04 -0.04 2.71 2.81 1b5iA1 ASP 476 HB3 0.16 -0.00 0.06 -0.04 2.70 2.88 1b5iA1 SER 477 H -0.02 0.38 -0.45 -0.55 8.46 7.81 1b5iA1 SER 477 HA -0.07 0.00 0.33 -0.75 4.49 4.00 1b5iA1 SER 477 HB2 -0.05 0.02 -0.27 -0.04 3.95 3.61 1b5iA1 SER 477 HB3 -0.07 -0.00 -0.14 -0.04 3.93 3.68 1b5iA1 ALA 478 H -0.23 0.31 -0.09 -0.55 8.40 7.85 1b5iA1 ALA 478 HA -0.19 0.13 0.28 -0.75 4.34 3.81 1b5iA1 ALA 478 HB3 -0.85 -0.06 -0.01 -0.04 1.41 0.46 1b5iA1 ILE 479 H -0.17 0.06 -0.20 -0.55 8.25 7.39 1b5iA1 ILE 479 HA -0.01 0.22 0.80 -0.75 4.18 4.44 1b5iA1 ILE 479 HB 0.11 -0.02 -0.10 -0.04 1.89 1.84 1b5iA1 ILE 479 HG12 -0.30 -0.09 -0.21 -0.04 1.49 0.85 1b5iA1 ILE 479 HG13 -0.08 0.07 -0.55 -0.04 1.21 0.61 1b5iA1 ILE 479 HG23 -0.33 -0.03 -0.23 -0.04 0.93 0.30 1b5iA1 ILE 479 HD13 -0.40 -0.03 -0.34 -0.04 0.88 0.07 1b5iA1 VAL 480 H 0.20 0.55 0.11 -0.55 8.24 8.56 1b5iA1 VAL 480 HA 0.11 0.26 0.90 -0.75 4.13 4.65 1b5iA1 VAL 480 HB 0.39 -0.21 0.20 -0.04 2.12 2.45 1b5iA1 VAL 480 HG13 0.31 0.03 -0.10 -0.04 0.97 1.16 1b5iA1 VAL 480 HG23 0.24 0.02 -0.24 -0.04 0.95 0.92 1b5iA1 PRO 481 HA 0.14 0.01 0.42 -0.51 4.44 4.50 1b5iA1 PRO 481 HB2 0.12 0.15 -0.43 -0.04 2.28 2.07 1b5iA1 PRO 481 HB3 0.02 0.18 -0.20 -0.04 2.02 1.98 1b5iA1 PRO 481 HG2 0.22 0.04 -0.39 -0.04 2.03 1.86 1b5iA1 PRO 481 HG3 0.06 -0.06 -0.38 -0.04 2.03 1.60 1b5iA1 PRO 481 HD2 0.19 0.17 0.08 -0.04 3.68 4.08 1b5iA1 PRO 481 HD3 0.08 0.31 -0.20 -0.04 3.65 3.80 1b5iA1 VAL 482 H 0.05 0.49 0.39 -0.55 8.24 8.63 1b5iA1 VAL 482 HA 0.13 0.26 1.07 -0.75 4.13 4.83 1b5iA1 VAL 482 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 1b5iA1 VAL 482 HG13 0.09 -0.03 -0.16 -0.04 0.97 0.82 1b5iA1 VAL 482 HG23 0.19 0.02 -0.19 -0.04 0.95 0.93 1b5iA1 TYR 483 H -0.22 0.41 0.37 -0.55 8.29 8.30 1b5iA1 TYR 483 HA -0.27 0.15 0.70 -0.75 4.56 4.39 1b5iA1 TYR 483 HB2 -0.09 0.07 -0.08 -0.04 3.06 2.92 1b5iA1 TYR 483 HB3 -0.10 0.02 -0.25 -0.04 2.98 2.61 1b5iA1 TYR 483 HD2 -0.17 0.06 -0.56 -0.04 7.15 6.43 1b5iA1 TYR 483 HE2 -0.80 -0.00 -0.11 -0.04 6.85 5.90 1b5iA1 TYR 484 H -0.01 0.72 0.32 -0.55 8.29 8.76 1b5iA1 TYR 484 HA 0.21 0.17 1.03 -0.75 4.56 5.21 1b5iA1 TYR 484 HB2 0.25 -0.05 0.19 -0.04 3.06 3.41 1b5iA1 TYR 484 HB3 0.29 0.09 0.19 -0.04 2.98 3.50 1b5iA1 TYR 484 HD2 0.02 0.06 -0.02 -0.04 7.15 7.17 1b5iA1 TYR 484 HE2 -0.25 0.15 -0.13 -0.04 6.85 6.57 1b5iA1 TYR 485 H 0.64 0.49 0.22 -0.55 8.29 9.09 1b5iA1 TYR 485 HA 0.38 -0.03 0.40 -0.75 4.56 4.56 1b5iA1 TYR 485 HB2 0.15 -0.02 -0.08 -0.04 3.06 3.07 1b5iA1 TYR 485 HB3 0.32 0.26 -0.12 -0.04 2.98 3.40 1b5iA1 TYR 485 HD2 0.23 0.11 -0.20 -0.04 7.15 7.25 1b5iA1 TYR 485 HE2 0.17 0.02 -0.24 -0.04 6.85 6.75 1b5iA1 VAL 486 H 0.21 0.08 0.15 -0.55 8.24 8.13 1b5iA1 VAL 486 HA 0.19 0.18 0.82 -0.75 4.13 4.56 1b5iA1 VAL 486 HB 0.05 0.06 -0.13 -0.04 2.12 2.05 1b5iA1 VAL 486 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 1b5iA1 VAL 486 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.62 1b5iA1 ASN 487 H 0.07 1.00 0.13 -0.55 8.53 9.19 1b5iA1 ASN 487 HA -0.11 0.06 0.62 -0.75 4.76 4.58 1b5iA1 ASN 487 HB2 -0.61 -0.00 -0.13 -0.04 2.88 2.10 1b5iA1 ASN 487 HB3 -0.16 0.03 0.08 -0.04 2.79 2.70 1b5iA1 ASN 487 HD21 -0.23 -0.06 -0.12 -0.04 7.03 6.58 1b5iA1 ASN 487 HD22 -0.32 0.10 -0.12 -0.04 7.74 7.36 1b5iA1 ALA 488 H -0.02 0.22 0.03 -0.55 8.40 8.08 1b5iA1 ALA 488 HA -0.01 0.50 0.91 -0.75 4.34 5.00 1b5iA1 ALA 488 HB3 -0.07 -0.03 -0.05 -0.04 1.41 1.22 1b5iA1 ARG 489 H -0.04 0.72 0.32 -0.55 8.46 8.91 1b5iA1 ARG 489 HA -0.11 0.06 0.50 -0.75 4.34 4.03 1b5iA1 ARG 489 HB2 -0.20 0.03 -0.13 -0.04 1.90 1.56 1b5iA1 ARG 489 HB3 -0.18 -0.04 -0.32 -0.04 1.80 1.22 1b5iA1 ARG 489 HG2 -0.14 -0.01 -0.34 -0.04 1.67 1.14 1b5iA1 ARG 489 HG3 -0.15 0.01 -0.26 -0.04 1.67 1.22 1b5iA1 ARG 489 HD2 -0.62 -0.04 -0.20 -0.04 3.22 2.33 1b5iA1 ARG 489 HD3 -0.38 0.07 -0.24 -0.04 3.22 2.63 1b5iA1 LEU 490 H -0.28 0.05 0.16 -0.55 8.37 7.75 1b5iA1 LEU 490 HA -0.26 0.48 0.99 -0.75 4.35 4.82 1b5iA1 LEU 490 HB2 -1.27 -0.15 0.04 -0.04 1.64 0.22 1b5iA1 LEU 490 HB3 -1.02 0.10 -0.05 -0.04 1.64 0.63 1b5iA1 LEU 490 HG -0.34 -0.10 -0.02 -0.04 1.64 1.14 1b5iA1 LEU 490 HD13 -0.43 -0.01 -0.04 -0.04 0.93 0.41 1b5iA1 LEU 490 HD23 -0.18 0.03 -0.28 -0.04 0.89 0.42 1b5iA1 VAL 491 H -0.13 0.66 0.31 -0.55 8.24 8.53 1b5iA1 VAL 491 HA -0.08 0.13 1.00 -0.75 4.13 4.43 1b5iA1 VAL 491 HB -0.12 0.07 0.13 -0.04 2.12 2.16 1b5iA1 VAL 491 HG13 -0.19 0.04 0.02 -0.04 0.97 0.81 1b5iA1 VAL 491 HG23 -0.38 -0.03 -0.24 -0.04 0.95 0.26 1b5iA1 LYS 492 H -0.25 0.49 0.32 -0.55 8.42 8.42 1b5iA1 LYS 492 HA -0.53 0.09 0.59 -0.75 4.32 3.72 1b5iA1 LYS 492 HB2 -1.33 -0.06 0.21 -0.04 1.87 0.65 1b5iA1 LYS 492 HB3 -2.69 -0.06 0.16 -0.04 1.79 -0.84 1b5iA1 LYS 492 HG2 -0.71 0.12 0.22 -0.04 1.46 1.05 1b5iA1 LYS 492 HG3 -0.75 -0.01 0.14 -0.04 1.46 0.80 1b5iA1 LYS 492 HD2 -1.06 -0.03 0.07 -0.04 1.69 0.63 1b5iA1 LYS 492 HD3 -0.83 -0.02 0.03 -0.04 1.68 0.82 1b5iA1 LYS 492 HE2 -1.09 -0.07 -0.09 -0.04 2.99 1.71 1b5iA1 LYS 492 HE3 -2.55 -0.04 -0.01 -0.04 2.99 0.35 1b5iA1 PRO 493 HA -0.16 0.18 0.40 -0.51 4.44 4.35 1b5iA1 PRO 493 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 1b5iA1 PRO 493 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1b5iA1 PRO 493 HG2 -0.10 0.01 0.09 -0.04 2.03 1.99 1b5iA1 PRO 493 HG3 -0.14 0.08 0.07 -0.04 2.03 1.99 1b5iA1 PRO 493 HD2 -0.91 0.06 0.23 -0.04 3.68 3.02 1b5iA1 PRO 493 HD3 -0.47 0.13 0.28 -0.04 3.65 3.55 1b5iA1 TRP 494 H -0.69 0.03 -0.30 -0.55 7.97 6.46 1b5iA1 TRP 494 HA -0.05 0.14 0.58 -0.75 4.62 4.54 1b5iA1 TRP 494 HB2 -0.05 0.07 0.18 -0.04 3.23 3.39 1b5iA1 TRP 494 HB3 -0.26 0.02 0.00 -0.04 3.23 2.94 1b5iA1 TRP 494 HD1 -0.12 -0.02 -0.16 -0.04 7.22 6.87 1b5iA1 TRP 494 HE1 -0.16 0.00 0.01 -0.04 10.20 10.01 1b5iA1 TRP 494 HE3 -0.38 0.01 0.01 -0.04 7.59 7.19 1b5iA1 TRP 494 HZ2 -0.20 0.08 0.02 -0.04 7.44 7.29 1b5iA1 TRP 494 HZ3 -0.15 0.01 0.04 -0.04 7.13 6.98 1b5iA1 TRP 494 HH2 -0.17 0.03 0.04 -0.04 7.19 7.05 1b5iA1 VAL 495 H -0.34 0.46 -0.33 -0.55 8.24 7.49 1b5iA1 VAL 495 HA -0.04 0.14 0.86 -0.75 4.13 4.34 1b5iA1 VAL 495 HB -0.20 0.09 0.17 -0.04 2.12 2.14 1b5iA1 VAL 495 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.66 1b5iA1 VAL 495 HG23 -0.22 -0.03 0.03 -0.04 0.95 0.69 1b5iA1 GLY 496 H -0.40 0.78 0.38 -0.55 8.43 8.64 1b5iA1 GLY 496 HA2 -0.28 0.17 0.78 -0.51 4.01 4.17 1b5iA1 GLY 496 HA3 -1.23 0.02 0.27 -0.51 4.01 2.56 1b5iA1 GLY 497 H -0.11 0.16 0.10 -0.55 8.43 8.04 1b5iA1 GLY 497 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 1b5iA1 GLY 497 HA3 -0.02 0.30 0.76 -0.51 4.01 4.54 1b5iA1 TYR 498 H 0.05 0.22 -0.30 -0.55 8.29 7.71 1b5iA1 TYR 498 HA -0.03 0.06 0.74 -0.75 4.56 4.57 1b5iA1 TYR 498 HB2 -0.08 0.01 -0.08 -0.04 3.06 2.87 1b5iA1 TYR 498 HB3 -0.09 0.10 0.05 -0.04 2.98 3.00 1b5iA1 TYR 498 HD2 -0.07 0.04 -0.11 -0.04 7.15 6.97 1b5iA1 TYR 498 HE2 -0.10 0.02 -0.15 -0.04 6.85 6.59 1b5iA1 THR 499 H -0.25 0.19 0.11 -0.55 8.28 7.78 1b5iA1 THR 499 HA -0.13 0.19 0.49 -0.75 4.39 4.18 1b5iA1 THR 499 HB -0.08 0.04 0.03 -0.04 4.32 4.26 1b5iA1 THR 499 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1b5iA1 GLY 500 H -0.71 0.05 0.01 -0.55 8.43 7.23 1b5iA1 GLY 500 HA2 -0.50 0.02 0.20 -0.51 4.01 3.23 1b5iA1 GLY 500 HA3 -0.30 0.20 0.46 -0.51 4.01 3.87 1b5iA1 LYS 501 H -0.19 -0.02 -0.25 -0.55 8.42 7.40 1b5iA1 LYS 501 HA -0.07 0.19 0.46 -0.75 4.32 4.15 1b5iA1 LYS 501 HB2 -0.08 -0.06 0.02 -0.04 1.87 1.71 1b5iA1 LYS 501 HB3 -0.06 0.03 0.04 -0.04 1.79 1.76 1b5iA1 LYS 501 HG2 -0.06 0.09 -0.15 -0.04 1.46 1.30 1b5iA1 LYS 501 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1b5iA1 LYS 501 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 1b5iA1 LYS 501 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1b5iA1 LYS 501 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1b5iA1 LYS 501 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1b5iA1 ASP 502 H -0.13 -0.03 -0.24 -0.55 8.40 7.46 1b5iA1 ASP 502 HA -0.05 0.38 0.73 -0.75 4.63 4.94 1b5iA1 ASP 502 HB2 -0.04 0.05 -0.44 -0.04 2.71 2.24 1b5iA1 ASP 502 HB3 -0.04 -0.05 -0.00 -0.04 2.70 2.57 1b5iA1 PRO 503 HA 0.11 0.37 0.23 -0.51 4.44 4.64 1b5iA1 PRO 503 HB2 0.11 -0.09 -0.11 -0.04 2.28 2.15 1b5iA1 PRO 503 HB3 0.10 0.08 -0.08 -0.04 2.02 2.07 1b5iA1 PRO 503 HG2 0.05 -0.04 -0.03 -0.04 2.03 1.97 1b5iA1 PRO 503 HG3 0.06 0.06 0.02 -0.04 2.03 2.12 1b5iA1 PRO 503 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 1b5iA1 PRO 503 HD3 0.01 0.44 0.21 -0.04 3.65 4.27 1b5iA1 LEU 504 H 0.06 0.06 -0.43 -0.55 8.37 7.52 1b5iA1 LEU 504 HA 0.10 0.16 0.77 -0.75 4.35 4.63 1b5iA1 LEU 504 HB2 0.05 -0.06 -0.15 -0.04 1.64 1.44 1b5iA1 LEU 504 HB3 0.03 0.13 -0.08 -0.04 1.64 1.68 1b5iA1 LEU 504 HG 0.05 -0.04 -0.14 -0.04 1.64 1.47 1b5iA1 LEU 504 HD13 0.06 -0.00 -0.29 -0.04 0.93 0.66 1b5iA1 LEU 504 HD23 0.02 0.03 -0.32 -0.04 0.89 0.58 1b5iA1 ASP 505 H 0.03 0.29 -0.33 -0.55 8.40 7.85 1b5iA1 ASP 505 HA -0.01 0.01 0.18 -0.75 4.63 4.06 1b5iA1 ASP 505 HB2 -0.22 0.05 -0.26 -0.04 2.71 2.24 1b5iA1 ASP 505 HB3 -0.00 0.10 -0.02 -0.04 2.70 2.74 1b5iA1 ASN 506 H 0.03 0.01 -0.31 -0.55 8.53 7.71 1b5iA1 ASN 506 HA -0.09 0.17 0.48 -0.75 4.76 4.57 1b5iA1 ASN 506 HB2 0.08 -0.10 0.02 -0.04 2.88 2.84 1b5iA1 ASN 506 HB3 0.02 0.03 0.03 -0.04 2.79 2.82 1b5iA1 ASN 506 HD21 0.05 0.10 -0.11 -0.04 7.03 7.02 1b5iA1 ASN 506 HD22 0.08 -0.06 -0.09 -0.04 7.74 7.63 1b5iA1 ILE 507 H -0.07 0.33 -0.09 -0.55 8.25 7.88 1b5iA1 ILE 507 HA 0.08 0.05 0.28 -0.75 4.18 3.84 1b5iA1 ILE 507 HB -0.02 0.02 0.02 -0.04 1.89 1.86 1b5iA1 ILE 507 HG12 0.07 0.09 -0.14 -0.04 1.49 1.47 1b5iA1 ILE 507 HG13 0.14 0.01 -0.11 -0.04 1.21 1.22 1b5iA1 ILE 507 HG23 0.05 -0.02 -0.31 -0.04 0.93 0.61 1b5iA1 ILE 507 HD13 0.18 -0.02 -0.23 -0.04 0.88 0.77 1b5iA1 TYR 508 H 0.23 0.23 0.09 -0.55 8.29 8.29 1b5iA1 TYR 508 HA 0.04 0.19 0.74 -0.75 4.56 4.78 1b5iA1 TYR 508 HB2 0.06 -0.01 0.06 -0.04 3.06 3.14 1b5iA1 TYR 508 HB3 0.05 -0.07 -0.02 -0.04 2.98 2.89 1b5iA1 TYR 508 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 1b5iA1 TYR 508 HE2 0.05 0.02 0.03 -0.04 6.85 6.91 1b5iA1 VAL 509 H 0.08 0.23 0.00 -0.55 8.24 8.00 1b5iA1 VAL 509 HA 0.05 0.08 0.32 -0.75 4.13 3.82 1b5iA1 VAL 509 HB -0.19 0.02 0.03 -0.04 2.12 1.93 1b5iA1 VAL 509 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 1b5iA1 VAL 509 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 1b5iA1 LYS 510 H 0.28 0.05 -0.32 -0.55 8.42 7.87 1b5iA1 LYS 510 HA 0.19 0.04 0.38 -0.75 4.32 4.18 1b5iA1 LYS 510 HB2 0.00 0.11 0.03 -0.04 1.87 1.97 1b5iA1 LYS 510 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 1b5iA1 LYS 510 HG2 0.16 -0.16 -0.16 -0.04 1.46 1.25 1b5iA1 LYS 510 HG3 0.05 0.13 -0.45 -0.04 1.46 1.15 1b5iA1 LYS 510 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 1b5iA1 LYS 510 HD3 -0.10 -0.08 -0.03 -0.04 1.68 1.43 1b5iA1 LYS 510 HE2 -0.12 0.00 -0.07 -0.04 2.99 2.75 1b5iA1 LYS 510 HE3 -0.32 -0.02 -0.07 -0.04 2.99 2.54 1b5iA1 ASN 511 H 0.16 0.41 -0.43 -0.55 8.53 8.12 1b5iA1 ASN 511 HA 0.11 0.31 0.94 -0.75 4.76 5.38 1b5iA1 ASN 511 HB2 0.14 0.05 0.07 -0.04 2.88 3.11 1b5iA1 ASN 511 HB3 0.12 -0.07 0.17 -0.04 2.79 2.96 1b5iA1 ASN 511 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 1b5iA1 ASN 511 HD22 0.21 -0.06 0.00 -0.04 7.74 7.85 1b5iA1 LEU 512 H 0.12 0.40 -0.11 -0.55 8.37 8.23 1b5iA1 LEU 512 HA 0.02 0.27 0.78 -0.75 4.35 4.66 1b5iA1 LEU 512 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 1b5iA1 LEU 512 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 1b5iA1 LEU 512 HG 0.07 0.01 -0.09 -0.04 1.64 1.58 1b5iA1 LEU 512 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1b5iA1 LEU 512 HD23 0.05 0.02 -0.35 -0.04 0.89 0.57 1b5iA1 TYR 513 H -0.29 0.48 0.27 -0.55 8.29 8.20 1b5iA1 TYR 513 HA 0.06 0.07 0.55 -0.75 4.56 4.49 1b5iA1 TYR 513 HB2 0.05 -0.01 -0.06 -0.04 3.06 3.01 1b5iA1 TYR 513 HB3 0.05 0.18 -0.19 -0.04 2.98 2.98 1b5iA1 TYR 513 HD2 0.06 0.09 -0.45 -0.04 7.15 6.81 1b5iA1 TYR 513 HE2 0.05 0.04 -0.13 -0.04 6.85 6.76 1b5iA1 ILE 514 H 0.20 0.18 0.10 -0.55 8.25 8.18 1b5iA1 ILE 514 HA 0.18 0.34 1.08 -0.75 4.18 5.03 1b5iA1 ILE 514 HB 0.12 -0.03 0.17 -0.04 1.89 2.11 1b5iA1 ILE 514 HG12 0.10 -0.11 -0.08 -0.04 1.49 1.36 1b5iA1 ILE 514 HG13 0.11 0.10 0.09 -0.04 1.21 1.47 1b5iA1 ILE 514 HG23 0.22 0.02 -0.04 -0.04 0.93 1.09 1b5iA1 ILE 514 HD13 0.16 0.00 -0.18 -0.04 0.88 0.82 1b5iA1 ILE 515 H 0.25 0.76 0.37 -0.55 8.25 9.09 1b5iA1 ILE 515 HA 0.21 0.13 0.63 -0.75 4.18 4.39 1b5iA1 ILE 515 HB 0.25 -0.05 0.16 -0.04 1.89 2.21 1b5iA1 ILE 515 HG12 0.34 -0.03 -0.06 -0.04 1.49 1.69 1b5iA1 ILE 515 HG13 0.23 0.02 -0.06 -0.04 1.21 1.36 1b5iA1 ILE 515 HG23 0.16 0.05 -0.02 -0.04 0.93 1.08 1b5iA1 ILE 515 HD13 0.15 0.01 -0.05 -0.04 0.88 0.95 1b5iA1 LYS 516 H 0.10 0.65 0.18 -0.55 8.42 8.80 1b5iA1 LYS 516 HA -0.03 -0.11 0.28 -0.75 4.32 3.71 1b5iA1 LYS 516 HB2 0.01 0.12 -0.35 -0.04 1.87 1.61 1b5iA1 LYS 516 HB3 0.03 0.00 0.03 -0.04 1.79 1.81 1b5iA1 LYS 516 HG2 -0.04 -0.02 -0.18 -0.04 1.46 1.18 1b5iA1 LYS 516 HG3 -0.08 -0.11 0.00 -0.04 1.46 1.24 1b5iA1 LYS 516 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.59 1b5iA1 LYS 516 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1b5iA1 LYS 516 HE2 -0.04 -0.13 0.02 -0.04 2.99 2.80 1b5iA1 LYS 516 HE3 -0.01 0.24 -0.11 -0.04 2.99 3.07 1b5iA1 HIS 517 H -0.38 0.02 0.12 -0.55 8.41 7.62 1b5iA1 HIS 517 HA -0.04 0.17 0.40 -0.75 4.63 4.41 1b5iA1 HIS 517 HB2 -0.05 -0.02 0.07 -0.04 3.26 3.22 1b5iA1 HIS 517 HB3 0.05 0.15 -0.20 -0.04 3.20 3.16 1b5iA1 HIS 517 HD2 -0.90 -0.01 0.04 -0.04 6.97 6.06 1b5iA1 HIS 517 HE1 -0.92 0.02 0.03 -0.04 7.75 6.82