============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 5 0.840 -14.723 1.183 21.261 -99.200 -91.000 PHE 9 1.000 -10.396 -11.005 16.367 -99.200 -91.000 TRP 21 1.040 -16.201 -19.238 14.833 -99.200 -91.000 TRP6 21 1.020 -18.192 -18.854 16.053 -99.200 -91.000 TYR 23 0.840 -16.897 -8.062 14.270 -99.200 -91.000 TYR 25 0.840 -17.328 -2.597 17.777 -99.200 -91.000 HIS 31 0.900 -21.179 -2.259 30.044 -99.200 -91.000 TYR 34 0.840 -24.121 -5.006 21.751 -99.200 -91.000 PHE 43 1.000 -12.197 -6.242 15.634 -99.200 -91.000 TRP 46 1.040 -15.206 -0.161 15.300 -99.200 -91.000 TRP6 46 1.020 -14.015 -1.219 17.052 -99.200 -91.000 TYR 55 0.840 -7.411 -2.199 27.429 -99.200 -91.000 PHE 56 1.000 -9.035 -8.320 20.166 -99.200 -91.000 HIS 57 0.900 -8.757 -12.017 29.688 -99.200 -91.000 PHE 61 1.000 -6.582 -17.983 19.662 -99.200 -91.000 PHE 65 1.000 -6.970 -16.367 14.582 -99.200 -91.000 TRP 69 1.040 -7.915 -8.031 7.666 -99.200 -91.000 TRP6 69 1.020 -7.466 -5.701 7.481 -99.200 -91.000 PHE 75 1.000 -2.288 -1.194 7.836 -99.200 -91.000 TRP 77 1.040 7.102 -4.764 13.696 -99.200 -91.000 TRP6 77 1.020 9.235 -3.804 14.012 -99.200 -91.000 TYR 86 0.840 2.378 -5.156 11.901 -99.200 -91.000 TRP 96 1.040 2.353 -11.975 21.011 -99.200 -91.000 TRP6 96 1.020 1.418 -11.520 18.892 -99.200 -91.000 TYR 97 0.840 4.429 -7.475 27.773 -99.200 -91.000 TYR 105 0.840 2.612 10.404 12.522 -99.200 -91.000 HIS 112 0.900 -1.765 5.742 17.987 -99.200 -91.000 TYR 116 0.840 -2.623 -0.556 25.189 -99.200 -91.000 PHE 124 1.000 -6.771 -13.464 38.118 -99.200 -91.000 PHE 133 1.000 -12.277 -8.228 39.094 -99.200 -91.000 TYR 144 0.840 -14.710 -22.098 21.744 -99.200 -91.000 HIS 145 0.900 -14.053 -30.205 20.132 -99.200 -91.000 TYR 152 0.840 -22.075 -20.594 12.352 -99.200 -91.000 TYR 159 0.840 -25.601 -10.494 19.274 -99.200 -91.000 TYR 161 0.840 -22.874 -19.267 25.742 -99.200 -91.000 PHE 177 1.000 -9.135 0.745 32.317 -99.200 -91.000 PHE 194 1.000 8.401 1.789 46.317 -99.200 -91.000 PHE 203 1.000 12.025 4.107 42.048 -99.200 -91.000 PHE 207 1.000 14.758 2.121 45.938 -99.200 -91.000 TYR 220 0.840 28.902 -10.228 35.657 -99.200 -91.000 TYR 222 0.840 17.737 -11.031 39.831 -99.200 -91.000 PHE 226 1.000 17.774 -24.822 48.744 -99.200 -91.000 TRP 228 1.040 18.552 -29.860 48.025 -99.200 -91.000 TRP6 228 1.020 17.827 -30.517 50.186 -99.200 -91.000 PHE 233 1.000 13.108 -38.143 52.943 -99.200 -91.000 PHE 244 1.000 4.388 -26.651 58.629 -99.200 -91.000 TYR 250 0.840 11.461 -14.151 46.182 -99.200 -91.000 TYR 255 0.840 6.307 -4.813 56.791 -99.200 -91.000 TYR 261 0.840 20.120 3.903 51.389 -99.200 -91.000 PHE 267 1.000 34.476 -4.766 47.863 -99.200 -91.000 TYR 271 0.840 32.263 -5.259 53.112 -99.200 -91.000 TRP 273 1.040 31.844 -3.572 59.889 -99.200 -91.000 TRP6 273 1.020 29.648 -4.003 59.119 -99.200 -91.000 TYR 277 0.840 28.802 3.297 51.259 -99.200 -91.000 HIS 280 0.900 30.480 -7.889 51.215 -99.200 -91.000 HIS 283 0.900 34.934 -11.992 40.012 -99.200 -91.000 PHE 288 1.000 31.766 -25.401 45.548 -99.200 -91.000 TYR 294 0.840 26.259 -27.232 58.284 -99.200 -91.000 PHE 305 1.000 35.139 -26.443 33.234 -99.200 -91.000 TYR 306 0.840 31.025 -26.683 38.495 -99.200 -91.000 TYR 311 0.840 20.568 -25.781 44.782 -99.200 -91.000 TRP 323 1.040 30.996 -11.469 39.594 -99.200 -91.000 TRP6 323 1.020 31.719 -9.275 40.048 -99.200 -91.000 HIS 335 0.900 24.053 -24.790 54.695 -99.200 -91.000 TYR 336 0.840 28.773 -25.761 49.763 -99.200 -91.000 TYR 339 0.840 39.000 -27.197 51.118 -99.200 -91.000 TYR 343 0.840 37.713 -13.445 50.145 -99.200 -91.000 PHE 349 1.000 25.233 -2.445 46.214 -99.200 -91.000 PHE 356 1.000 10.920 -2.055 48.685 -99.200 -91.000 PHE 359 1.000 3.394 -1.824 46.460 -99.200 -91.000 TRP 363 1.040 -0.865 -3.108 46.612 -99.200 -91.000 TRP6 363 1.020 -2.867 -3.420 45.383 -99.200 -91.000 TYR 365 0.840 -7.416 -4.418 55.414 -99.200 -91.000 TYR 386 0.840 11.886 -10.387 42.880 -99.200 -91.000 PHE 389 1.000 12.435 -1.314 43.487 -99.200 -91.000 TYR 401 0.840 9.336 -13.838 8.884 -99.200 -91.000 PHE 410 1.000 5.947 -14.143 15.786 -99.200 -91.000 TYR 422 0.840 19.284 0.279 43.836 -99.200 -91.000 PHE 428 1.000 22.660 -7.474 48.837 -99.200 -91.000 TRP 432 1.040 18.487 -10.121 53.453 -99.200 -91.000 TRP6 432 1.020 19.446 -10.993 55.438 -99.200 -91.000 TYR 435 0.840 19.608 -16.225 56.930 -99.200 -91.000 TYR 445 0.840 20.855 -32.808 57.058 -99.200 -91.000 TYR 450 0.840 10.681 -29.992 45.982 -99.200 -91.000 HIS 457 0.900 7.011 -29.881 49.489 -99.200 -91.000 TYR 478 0.840 3.481 -14.805 61.944 -99.200 -91.000 TRP 479 1.040 7.959 -20.639 57.990 -99.200 -91.000 TRP6 479 1.020 8.999 -21.591 56.096 -99.200 -91.000 HIS 481 0.900 -0.396 -28.152 58.429 -99.200 -91.000 PHE 485 1.000 3.394 -35.411 52.158 -99.200 -91.000 TYR 490 0.840 8.186 -34.645 47.437 -99.200 -91.000 TYR 496 0.840 5.630 -31.414 44.745 -99.200 -91.000 TYR 501 0.840 -3.894 -37.791 55.826 -99.200 -91.000 TYR 513 0.840 -8.465 -39.350 56.292 -99.200 -91.000 PHE 518 1.000 -2.348 -38.388 42.032 -99.200 -91.000 PHE 535 1.000 1.339 -41.683 45.292 -99.200 -91.000 PHE 538 1.000 5.098 -37.814 39.351 -99.200 -91.000 PHE 542 1.000 2.715 -39.604 32.466 -99.200 -91.000 PHE 564 1.000 5.943 -32.974 30.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pyjA1 PRO 5 HA 0.00 -0.12 0.24 -0.51 4.44 4.05 2pyjA1 PRO 5 HB2 -0.00 0.02 -0.10 -0.04 2.28 2.17 2pyjA1 PRO 5 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.98 2pyjA1 PRO 5 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 2pyjA1 PRO 5 HG3 0.00 -0.02 0.02 -0.04 2.03 2.00 2pyjA1 PRO 5 HD2 0.01 -0.01 0.04 -0.04 3.68 3.67 2pyjA1 PRO 5 HD3 0.01 -0.01 0.03 -0.04 3.65 3.64 2pyjA1 ARG 6 H 0.00 0.06 0.10 -0.55 8.46 8.07 2pyjA1 ARG 6 HA 0.01 0.13 0.54 -0.75 4.34 4.26 2pyjA1 ARG 6 HB2 0.01 -0.07 0.12 -0.04 1.90 1.92 2pyjA1 ARG 6 HB3 -0.00 0.04 0.11 -0.04 1.80 1.91 2pyjA1 ARG 6 HG2 -0.01 0.15 0.08 -0.04 1.67 1.84 2pyjA1 ARG 6 HG3 0.01 -0.08 0.05 -0.04 1.67 1.61 2pyjA1 ARG 6 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 2pyjA1 ARG 6 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 2pyjA1 LYS 7 H 0.03 0.20 0.26 -0.55 8.42 8.36 2pyjA1 LYS 7 HA -0.01 0.09 0.63 -0.75 4.32 4.28 2pyjA1 LYS 7 HB2 0.15 0.06 0.11 -0.04 1.87 2.15 2pyjA1 LYS 7 HB3 -0.08 -0.07 0.06 -0.04 1.79 1.66 2pyjA1 LYS 7 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2pyjA1 LYS 7 HG3 0.04 0.10 0.09 -0.04 1.46 1.64 2pyjA1 LYS 7 HD2 0.08 0.04 0.03 -0.04 1.69 1.79 2pyjA1 LYS 7 HD3 0.18 0.05 0.02 -0.04 1.68 1.88 2pyjA1 LYS 7 HE2 0.09 -0.06 0.01 -0.04 2.99 2.98 2pyjA1 LYS 7 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2pyjA1 MET 8 H -0.10 0.12 0.23 -0.55 8.47 8.17 2pyjA1 MET 8 HA 0.21 0.41 1.06 -0.75 4.52 5.45 2pyjA1 MET 8 HB2 0.12 -0.12 0.12 -0.04 2.15 2.23 2pyjA1 MET 8 HB3 0.34 0.01 -0.01 -0.04 2.03 2.33 2pyjA1 MET 8 HG2 0.20 0.03 -0.09 -0.04 2.63 2.72 2pyjA1 MET 8 HG3 0.06 0.08 -0.39 -0.04 2.56 2.27 2pyjA1 MET 8 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 2pyjA1 TYR 9 H 0.41 0.69 0.40 -0.55 8.29 9.25 2pyjA1 TYR 9 HA 0.22 0.18 1.12 -0.75 4.56 5.32 2pyjA1 TYR 9 HB2 0.32 -0.02 0.01 -0.04 3.06 3.33 2pyjA1 TYR 9 HB3 0.34 -0.02 -0.12 -0.04 2.98 3.14 2pyjA1 TYR 9 HD2 0.26 0.00 -0.37 -0.04 7.15 7.00 2pyjA1 TYR 9 HE2 0.20 0.06 -0.15 -0.04 6.85 6.92 2pyjA1 SER 10 H 0.19 0.63 0.35 -0.55 8.46 9.09 2pyjA1 SER 10 HA 0.12 0.12 1.00 -0.75 4.49 4.98 2pyjA1 SER 10 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.95 2pyjA1 SER 10 HB3 0.02 0.07 0.23 -0.04 3.93 4.21 2pyjA1 CYS 11 H -0.19 0.72 0.46 -0.55 8.50 8.95 2pyjA1 CYS 11 HA -0.16 0.29 1.08 -0.75 4.58 5.04 2pyjA1 CYS 11 HB2 -1.74 -0.06 -0.06 -0.04 2.97 1.07 2pyjA1 CYS 11 HB3 -0.81 0.02 0.08 -0.04 2.97 2.22 2pyjA1 ALA 12 H -0.28 0.62 0.42 -0.55 8.40 8.61 2pyjA1 ALA 12 HA -0.07 0.02 0.68 -0.75 4.34 4.22 2pyjA1 ALA 12 HB3 -0.08 0.04 -0.02 -0.04 1.41 1.31 2pyjA1 PHE 13 H 0.05 0.16 0.22 -0.55 8.34 8.21 2pyjA1 PHE 13 HA -0.19 0.28 1.08 -0.75 4.62 5.03 2pyjA1 PHE 13 HB2 -0.19 -0.07 0.05 -0.04 3.15 2.90 2pyjA1 PHE 13 HB3 -0.35 0.07 0.00 -0.04 3.06 2.74 2pyjA1 PHE 13 HD2 -0.30 0.05 0.12 -0.04 7.28 7.11 2pyjA1 PHE 13 HE2 -0.78 0.05 -0.06 -0.04 7.38 6.55 2pyjA1 PHE 13 HZ -0.04 0.03 -0.11 -0.04 7.32 7.16 2pyjA1 GLU 14 H -0.34 0.77 0.33 -0.55 8.60 8.81 2pyjA1 GLU 14 HA -0.15 0.14 0.81 -0.75 4.29 4.34 2pyjA1 GLU 14 HB2 -0.79 -0.03 0.01 -0.04 2.09 1.24 2pyjA1 GLU 14 HB3 -2.28 -0.01 0.02 -0.04 1.99 -0.31 2pyjA1 GLU 14 HG2 -0.29 -0.03 -0.04 -0.04 2.34 1.94 2pyjA1 GLU 14 HG3 0.26 0.06 0.05 -0.04 2.34 2.67 2pyjA1 THR 15 H 0.05 0.22 0.16 -0.55 8.28 8.17 2pyjA1 THR 15 HA -0.04 0.13 1.21 -0.75 4.39 4.94 2pyjA1 THR 15 HB -0.14 0.09 0.01 -0.04 4.32 4.24 2pyjA1 THR 15 HG23 -0.90 -0.03 -0.26 -0.04 1.22 -0.01 2pyjA1 THR 16 H 0.29 0.54 0.37 -0.55 8.28 8.92 2pyjA1 THR 16 HA 0.25 0.17 0.75 -0.75 4.39 4.80 2pyjA1 THR 16 HB 0.10 -0.11 0.23 -0.04 4.32 4.51 2pyjA1 THR 16 HG23 0.17 0.04 0.08 -0.04 1.22 1.47 2pyjA1 THR 17 H 0.09 0.14 0.18 -0.55 8.28 8.15 2pyjA1 THR 17 HA 0.13 0.20 0.74 -0.75 4.39 4.70 2pyjA1 THR 17 HB 0.02 -0.01 0.16 -0.04 4.32 4.44 2pyjA1 THR 17 HG23 0.10 0.01 -0.09 -0.04 1.22 1.20 2pyjA1 LYS 18 H 0.06 0.15 -0.08 -0.55 8.42 8.01 2pyjA1 LYS 18 HA 0.01 0.16 0.69 -0.75 4.32 4.43 2pyjA1 LYS 18 HB2 0.03 0.09 0.02 -0.04 1.87 1.97 2pyjA1 LYS 18 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 2pyjA1 LYS 18 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.34 2pyjA1 LYS 18 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2pyjA1 LYS 18 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2pyjA1 LYS 18 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.64 2pyjA1 LYS 18 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2pyjA1 LYS 18 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2pyjA1 VAL 19 H 0.01 0.18 0.12 -0.55 8.24 8.01 2pyjA1 VAL 19 HA 0.01 0.11 0.24 -0.75 4.13 3.73 2pyjA1 VAL 19 HB -0.00 0.06 0.02 -0.04 2.12 2.16 2pyjA1 VAL 19 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 2pyjA1 VAL 19 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.82 2pyjA1 GLU 20 H 0.01 0.01 -0.17 -0.55 8.60 7.90 2pyjA1 GLU 20 HA 0.00 0.17 0.48 -0.75 4.29 4.19 2pyjA1 GLU 20 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 2pyjA1 GLU 20 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2pyjA1 GLU 20 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 2pyjA1 GLU 20 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2pyjA1 ASP 21 H 0.02 0.21 -0.74 -0.55 8.40 7.34 2pyjA1 ASP 21 HA 0.03 0.18 0.60 -0.75 4.63 4.69 2pyjA1 ASP 21 HB2 0.02 0.04 -0.27 -0.04 2.71 2.46 2pyjA1 ASP 21 HB3 0.03 -0.11 0.06 -0.04 2.70 2.64 2pyjA1 CYS 22 H 0.03 0.32 -0.08 -0.55 8.50 8.23 2pyjA1 CYS 22 HA 0.13 0.02 0.59 -0.75 4.58 4.57 2pyjA1 CYS 22 HB2 0.02 0.10 -0.17 -0.04 2.97 2.88 2pyjA1 CYS 22 HB3 -0.02 0.30 0.00 -0.04 2.97 3.21 2pyjA1 ARG 23 H 0.24 0.19 0.23 -0.55 8.46 8.57 2pyjA1 ARG 23 HA 0.30 0.13 0.58 -0.75 4.34 4.59 2pyjA1 ARG 23 HB2 0.13 0.02 0.07 -0.04 1.90 2.07 2pyjA1 ARG 23 HB3 0.12 0.15 -0.17 -0.04 1.80 1.86 2pyjA1 ARG 23 HG2 0.13 0.01 -0.27 -0.04 1.67 1.50 2pyjA1 ARG 23 HG3 0.17 -0.01 -0.25 -0.04 1.67 1.54 2pyjA1 ARG 23 HD2 0.12 -0.01 -0.05 -0.04 3.22 3.24 2pyjA1 ARG 23 HD3 0.09 0.03 -0.11 -0.04 3.22 3.19 2pyjA1 VAL 24 H 0.05 0.15 0.17 -0.55 8.24 8.06 2pyjA1 VAL 24 HA -0.29 0.13 0.80 -0.75 4.13 4.01 2pyjA1 VAL 24 HB -0.25 -0.08 0.15 -0.04 2.12 1.90 2pyjA1 VAL 24 HG13 -0.38 0.03 -0.20 -0.04 0.97 0.37 2pyjA1 VAL 24 HG23 -0.97 0.01 0.02 -0.04 0.95 -0.03 2pyjA1 TRP 25 H -0.22 0.57 0.44 -0.55 7.97 8.20 2pyjA1 TRP 25 HA 0.06 0.22 0.89 -0.75 4.62 5.03 2pyjA1 TRP 25 HB2 0.11 0.02 0.07 -0.04 3.23 3.39 2pyjA1 TRP 25 HB3 0.03 0.04 -0.03 -0.04 3.23 3.23 2pyjA1 TRP 25 HD1 0.02 -0.05 -0.31 -0.04 7.22 6.84 2pyjA1 TRP 25 HE1 0.12 0.15 -0.25 -0.04 10.20 10.17 2pyjA1 TRP 25 HE3 0.24 0.05 -0.27 -0.04 7.59 7.56 2pyjA1 TRP 25 HZ2 0.01 -0.02 -0.11 -0.04 7.44 7.28 2pyjA1 TRP 25 HZ3 0.22 -0.09 -0.11 -0.04 7.13 7.10 2pyjA1 TRP 25 HH2 0.05 -0.10 -0.07 -0.04 7.19 7.03 2pyjA1 ALA 26 H -0.52 0.35 0.32 -0.55 8.40 8.01 2pyjA1 ALA 26 HA -0.11 0.31 0.72 -0.75 4.34 4.50 2pyjA1 ALA 26 HB3 -0.58 0.00 -0.00 -0.04 1.41 0.79 2pyjA1 TYR 27 H -0.37 0.67 0.39 -0.55 8.29 8.43 2pyjA1 TYR 27 HA -0.03 0.24 0.93 -0.75 4.56 4.94 2pyjA1 TYR 27 HB2 -0.24 0.07 0.11 -0.04 3.06 2.96 2pyjA1 TYR 27 HB3 -0.12 -0.07 -0.14 -0.04 2.98 2.61 2pyjA1 TYR 27 HD2 0.02 -0.00 -0.43 -0.04 7.15 6.69 2pyjA1 TYR 27 HE2 0.01 -0.02 -0.20 -0.04 6.85 6.60 2pyjA1 GLY 28 H -0.03 0.62 0.43 -0.55 8.43 8.91 2pyjA1 GLY 28 HA2 -0.22 0.32 0.92 -0.51 4.01 4.53 2pyjA1 GLY 28 HA3 -0.17 -0.02 0.39 -0.51 4.01 3.71 2pyjA1 TYR 29 H -0.33 0.61 0.39 -0.55 8.29 8.41 2pyjA1 TYR 29 HA -0.02 0.28 0.67 -0.75 4.56 4.74 2pyjA1 TYR 29 HB2 -0.06 -0.01 0.00 -0.04 3.06 2.95 2pyjA1 TYR 29 HB3 -0.06 -0.02 -0.02 -0.04 2.98 2.84 2pyjA1 TYR 29 HD2 -0.26 -0.01 -0.29 -0.04 7.15 6.55 2pyjA1 TYR 29 HE2 -0.52 0.01 -0.20 -0.04 6.85 6.10 2pyjA1 MET 30 H 0.31 0.47 0.26 -0.55 8.47 8.97 2pyjA1 MET 30 HA 0.29 0.25 0.91 -0.75 4.52 5.22 2pyjA1 MET 30 HB2 0.02 -0.01 -0.13 -0.04 2.15 1.99 2pyjA1 MET 30 HB3 0.04 -0.05 -0.01 -0.04 2.03 1.96 2pyjA1 MET 30 HG2 0.13 0.10 -0.35 -0.04 2.63 2.47 2pyjA1 MET 30 HG3 0.12 0.16 -0.01 -0.04 2.56 2.79 2pyjA1 MET 30 HE3 -0.35 0.04 -0.02 -0.04 2.10 1.73 2pyjA1 ASN 31 H 0.33 0.87 0.31 -0.55 8.53 9.50 2pyjA1 ASN 31 HA -0.39 0.12 0.69 -0.75 4.76 4.43 2pyjA1 ASN 31 HB2 0.12 0.08 0.24 -0.04 2.88 3.28 2pyjA1 ASN 31 HB3 0.08 0.27 0.28 -0.04 2.79 3.38 2pyjA1 ASN 31 HD21 -0.06 0.02 0.02 -0.04 7.03 6.97 2pyjA1 ASN 31 HD22 0.04 0.05 0.05 -0.04 7.74 7.84 2pyjA1 ILE 32 H -0.04 0.64 0.43 -0.55 8.25 8.73 2pyjA1 ILE 32 HA 0.11 0.00 0.39 -0.75 4.18 3.93 2pyjA1 ILE 32 HB 0.09 0.02 0.07 -0.04 1.89 2.03 2pyjA1 ILE 32 HG12 0.01 -0.04 0.05 -0.04 1.49 1.48 2pyjA1 ILE 32 HG13 0.10 0.00 -0.01 -0.04 1.21 1.26 2pyjA1 ILE 32 HG23 0.05 0.05 -0.04 -0.04 0.93 0.95 2pyjA1 ILE 32 HD13 0.10 -0.01 -0.24 -0.04 0.88 0.69 2pyjA1 GLU 33 H -0.02 0.10 -0.14 -0.55 8.60 7.99 2pyjA1 GLU 33 HA -0.03 0.23 0.78 -0.75 4.29 4.52 2pyjA1 GLU 33 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2pyjA1 GLU 33 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 2pyjA1 GLU 33 HG2 0.04 0.07 -0.02 -0.04 2.34 2.38 2pyjA1 GLU 33 HG3 0.05 -0.11 -0.09 -0.04 2.34 2.14 2pyjA1 ASP 34 H 0.01 0.26 -0.56 -0.55 8.40 7.56 2pyjA1 ASP 34 HA -0.07 0.08 0.48 -0.75 4.63 4.36 2pyjA1 ASP 34 HB2 0.00 0.19 -0.11 -0.04 2.71 2.75 2pyjA1 ASP 34 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 2pyjA1 HIS 35 H -0.17 0.19 0.03 -0.55 8.41 7.91 2pyjA1 HIS 35 HA 0.02 0.17 0.24 -0.75 4.63 4.31 2pyjA1 HIS 35 HB2 -0.02 -0.02 0.03 -0.04 3.26 3.21 2pyjA1 HIS 35 HB3 -0.07 0.01 0.01 -0.04 3.20 3.11 2pyjA1 HIS 35 HD2 -0.01 0.17 -0.11 -0.04 6.97 6.97 2pyjA1 HIS 35 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 2pyjA1 SER 36 H 0.10 0.03 -0.31 -0.55 8.46 7.73 2pyjA1 SER 36 HA 0.20 0.08 0.45 -0.75 4.49 4.46 2pyjA1 SER 36 HB2 0.10 0.02 0.06 -0.04 3.95 4.10 2pyjA1 SER 36 HB3 0.08 -0.02 0.06 -0.04 3.93 4.01 2pyjA1 GLU 37 H 0.16 0.31 -0.26 -0.55 8.60 8.27 2pyjA1 GLU 37 HA 0.16 0.14 0.80 -0.75 4.29 4.63 2pyjA1 GLU 37 HB2 0.16 -0.03 0.09 -0.04 2.09 2.27 2pyjA1 GLU 37 HB3 0.21 0.01 0.28 -0.04 1.99 2.44 2pyjA1 GLU 37 HG2 0.42 -0.01 -0.15 -0.04 2.34 2.55 2pyjA1 GLU 37 HG3 0.24 0.03 0.01 -0.04 2.34 2.58 2pyjA1 TYR 38 H 0.05 0.42 0.15 -0.55 8.29 8.36 2pyjA1 TYR 38 HA -0.10 0.15 0.74 -0.75 4.56 4.60 2pyjA1 TYR 38 HB2 -0.14 0.06 0.27 -0.04 3.06 3.21 2pyjA1 TYR 38 HB3 -0.01 0.12 -0.14 -0.04 2.98 2.91 2pyjA1 TYR 38 HD2 -0.12 0.05 -0.09 -0.04 7.15 6.95 2pyjA1 TYR 38 HE2 -0.07 -0.04 -0.03 -0.04 6.85 6.67 2pyjA1 LYS 39 H -0.54 0.53 0.33 -0.55 8.42 8.19 2pyjA1 LYS 39 HA -0.61 0.06 0.56 -0.75 4.32 3.57 2pyjA1 LYS 39 HB2 -0.47 0.18 0.04 -0.04 1.87 1.57 2pyjA1 LYS 39 HB3 -1.50 -0.06 -0.12 -0.04 1.79 0.07 2pyjA1 LYS 39 HG2 -0.09 -0.04 -0.16 -0.04 1.46 1.13 2pyjA1 LYS 39 HG3 -0.28 -0.02 -0.43 -0.04 1.46 0.69 2pyjA1 LYS 39 HD2 -0.18 0.02 0.07 -0.04 1.69 1.56 2pyjA1 LYS 39 HD3 -0.13 0.04 0.02 -0.04 1.68 1.56 2pyjA1 LYS 39 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.92 2pyjA1 LYS 39 HE3 0.03 -0.06 -0.15 -0.04 2.99 2.77 2pyjA1 ILE 40 H -0.33 0.27 0.22 -0.55 8.25 7.86 2pyjA1 ILE 40 HA -0.57 0.32 1.09 -0.75 4.18 4.26 2pyjA1 ILE 40 HB -0.66 -0.02 0.13 -0.04 1.89 1.31 2pyjA1 ILE 40 HG12 -0.36 0.02 0.04 -0.04 1.49 1.15 2pyjA1 ILE 40 HG13 -0.30 -0.07 -0.33 -0.04 1.21 0.48 2pyjA1 ILE 40 HG23 -0.36 0.01 -0.02 -0.04 0.93 0.52 2pyjA1 ILE 40 HD13 -0.80 -0.01 -0.02 -0.04 0.88 0.01 2pyjA1 GLY 41 H -1.11 0.54 0.37 -0.55 8.43 7.69 2pyjA1 GLY 41 HA2 -0.19 0.17 0.69 -0.51 4.01 4.17 2pyjA1 GLY 41 HA3 -0.38 0.00 0.30 -0.51 4.01 3.43 2pyjA1 ASN 42 H 0.05 0.17 0.14 -0.55 8.53 8.35 2pyjA1 ASN 42 HA 0.09 0.26 0.76 -0.75 4.76 5.11 2pyjA1 ASN 42 HB2 0.22 0.19 0.25 -0.04 2.88 3.49 2pyjA1 ASN 42 HB3 0.13 -0.08 0.07 -0.04 2.79 2.86 2pyjA1 ASN 42 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.98 2pyjA1 ASN 42 HD22 0.07 0.42 -0.18 -0.04 7.74 8.01 2pyjA1 SER 43 H 0.35 0.13 -0.23 -0.55 8.46 8.16 2pyjA1 SER 43 HA 0.15 0.27 0.94 -0.75 4.49 5.10 2pyjA1 SER 43 HB2 0.15 0.16 -0.10 -0.04 3.95 4.11 2pyjA1 SER 43 HB3 0.20 -0.02 0.08 -0.04 3.93 4.16 2pyjA1 LEU 44 H 0.07 0.33 0.09 -0.55 8.37 8.32 2pyjA1 LEU 44 HA -0.11 0.07 0.47 -0.75 4.35 4.04 2pyjA1 LEU 44 HB2 -0.15 0.02 0.11 -0.04 1.64 1.58 2pyjA1 LEU 44 HB3 0.07 0.05 0.12 -0.04 1.64 1.84 2pyjA1 LEU 44 HG -0.28 0.02 -0.18 -0.04 1.64 1.16 2pyjA1 LEU 44 HD13 -0.33 -0.02 -0.01 -0.04 0.93 0.52 2pyjA1 LEU 44 HD23 0.09 0.04 0.01 -0.04 0.89 0.99 2pyjA1 ASP 45 H 0.14 0.12 -0.11 -0.55 8.40 8.01 2pyjA1 ASP 45 HA 0.27 0.14 0.39 -0.75 4.63 4.69 2pyjA1 ASP 45 HB2 0.18 -0.08 0.05 -0.04 2.71 2.82 2pyjA1 ASP 45 HB3 0.23 0.09 -0.07 -0.04 2.70 2.90 2pyjA1 GLU 46 H 0.10 0.04 -0.35 -0.55 8.60 7.84 2pyjA1 GLU 46 HA 0.07 0.11 0.38 -0.75 4.29 4.09 2pyjA1 GLU 46 HB2 0.14 -0.04 0.05 -0.04 2.09 2.20 2pyjA1 GLU 46 HB3 0.22 0.07 0.03 -0.04 1.99 2.27 2pyjA1 GLU 46 HG2 0.16 0.02 -0.12 -0.04 2.34 2.36 2pyjA1 GLU 46 HG3 0.12 0.04 -0.00 -0.04 2.34 2.46 2pyjA1 PHE 47 H -0.15 0.35 -0.21 -0.55 8.34 7.78 2pyjA1 PHE 47 HA -0.46 0.07 0.47 -0.75 4.62 3.94 2pyjA1 PHE 47 HB2 -1.61 -0.03 0.00 -0.04 3.15 1.47 2pyjA1 PHE 47 HB3 -0.40 0.07 0.11 -0.04 3.06 2.80 2pyjA1 PHE 47 HD2 -0.16 0.03 -0.15 -0.04 7.28 6.95 2pyjA1 PHE 47 HE2 0.26 0.01 -0.15 -0.04 7.38 7.47 2pyjA1 PHE 47 HZ 0.36 -0.02 -0.13 -0.04 7.32 7.49 2pyjA1 MET 48 H -0.35 0.66 -0.11 -0.55 8.47 8.12 2pyjA1 MET 48 HA -0.60 -0.01 0.40 -0.75 4.52 3.56 2pyjA1 MET 48 HB2 -1.65 0.08 0.07 -0.04 2.15 0.60 2pyjA1 MET 48 HB3 -1.98 0.02 -0.03 -0.04 2.03 0.00 2pyjA1 MET 48 HG2 -0.65 0.07 0.02 -0.04 2.63 2.03 2pyjA1 MET 48 HG3 -1.91 0.01 -0.05 -0.04 2.56 0.58 2pyjA1 MET 48 HE3 -0.33 0.02 -0.05 -0.04 2.10 1.69 2pyjA1 ALA 49 H -0.17 0.48 -0.21 -0.55 8.40 7.95 2pyjA1 ALA 49 HA -0.02 0.07 0.52 -0.75 4.34 4.16 2pyjA1 ALA 49 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 2pyjA1 TRP 50 H 0.00 0.34 -0.30 -0.55 7.97 7.47 2pyjA1 TRP 50 HA -0.21 0.05 0.42 -0.75 4.62 4.13 2pyjA1 TRP 50 HB2 -0.16 0.00 0.05 -0.04 3.23 3.08 2pyjA1 TRP 50 HB3 -0.44 0.17 0.13 -0.04 3.23 3.05 2pyjA1 TRP 50 HD1 -0.19 0.02 -0.05 -0.04 7.22 6.95 2pyjA1 TRP 50 HE1 -0.51 0.02 -0.11 -0.04 10.20 9.57 2pyjA1 TRP 50 HE3 -1.11 0.14 -0.12 -0.04 7.59 6.45 2pyjA1 TRP 50 HZ2 -2.24 0.01 -0.17 -0.04 7.44 5.00 2pyjA1 TRP 50 HZ3 -0.39 -0.04 -0.14 -0.04 7.13 6.52 2pyjA1 TRP 50 HH2 -0.76 -0.05 -0.17 -0.04 7.19 6.17 2pyjA1 VAL 51 H -0.42 0.44 -0.15 -0.55 8.24 7.57 2pyjA1 VAL 51 HA -0.95 -0.03 0.31 -0.75 4.13 2.71 2pyjA1 VAL 51 HB -0.48 0.13 0.14 -0.04 2.12 1.87 2pyjA1 VAL 51 HG13 -0.30 -0.01 -0.19 -0.04 0.97 0.43 2pyjA1 VAL 51 HG23 -0.70 0.04 -0.09 -0.04 0.95 0.16 2pyjA1 LEU 52 H -0.29 0.51 -0.25 -0.55 8.37 7.80 2pyjA1 LEU 52 HA -0.17 0.01 0.29 -0.75 4.35 3.73 2pyjA1 LEU 52 HB2 -0.03 0.09 0.06 -0.04 1.64 1.71 2pyjA1 LEU 52 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2pyjA1 LEU 52 HG -0.14 0.27 0.07 -0.04 1.64 1.80 2pyjA1 LEU 52 HD13 0.40 -0.02 -0.05 -0.04 0.93 1.23 2pyjA1 LEU 52 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 2pyjA1 LYS 53 H -0.29 0.27 -0.43 -0.55 8.42 7.41 2pyjA1 LYS 53 HA -0.13 0.12 0.65 -0.75 4.32 4.20 2pyjA1 LYS 53 HB2 -0.18 0.05 0.08 -0.04 1.87 1.78 2pyjA1 LYS 53 HB3 -0.11 -0.05 -0.03 -0.04 1.79 1.55 2pyjA1 LYS 53 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.31 2pyjA1 LYS 53 HG3 -0.05 0.12 -0.03 -0.04 1.46 1.46 2pyjA1 LYS 53 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 2pyjA1 LYS 53 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 2pyjA1 LYS 53 HE2 0.01 0.06 -0.18 -0.04 2.99 2.84 2pyjA1 LYS 53 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.85 2pyjA1 VAL 54 H -0.66 0.44 -0.11 -0.55 8.24 7.37 2pyjA1 VAL 54 HA -0.38 0.04 0.12 -0.75 4.13 3.15 2pyjA1 VAL 54 HB -1.92 0.09 0.02 -0.04 2.12 0.27 2pyjA1 VAL 54 HG13 -1.29 -0.01 -0.09 -0.04 0.97 -0.46 2pyjA1 VAL 54 HG23 -0.54 -0.03 -0.08 -0.04 0.95 0.27 2pyjA1 GLN 55 H -0.33 0.17 -0.36 -0.55 8.47 7.40 2pyjA1 GLN 55 HA -0.22 0.13 0.18 -0.75 4.36 3.69 2pyjA1 GLN 55 HB2 -0.11 0.09 0.00 -0.04 2.15 2.10 2pyjA1 GLN 55 HB3 -0.10 -0.04 0.23 -0.04 2.02 2.07 2pyjA1 GLN 55 HG2 -0.10 -0.07 -0.08 -0.04 2.40 2.11 2pyjA1 GLN 55 HG3 -0.13 0.17 -0.29 -0.04 2.39 2.10 2pyjA1 GLN 55 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.80 2pyjA1 GLN 55 HE22 -0.06 0.12 -0.02 -0.04 7.69 7.69 2pyjA1 ALA 56 H -0.29 0.03 -0.02 -0.55 8.40 7.57 2pyjA1 ALA 56 HA -0.06 0.18 0.94 -0.75 4.34 4.64 2pyjA1 ALA 56 HB3 0.05 0.05 -0.13 -0.04 1.41 1.33 2pyjA1 ASP 57 H 0.08 0.75 0.32 -0.55 8.40 9.01 2pyjA1 ASP 57 HA -0.04 0.23 1.06 -0.75 4.63 5.13 2pyjA1 ASP 57 HB2 0.17 0.03 0.20 -0.04 2.71 3.07 2pyjA1 ASP 57 HB3 0.19 -0.02 0.02 -0.04 2.70 2.85 2pyjA1 LEU 58 H -0.07 0.84 0.49 -0.55 8.37 9.09 2pyjA1 LEU 58 HA 0.25 0.17 1.04 -0.75 4.35 5.06 2pyjA1 LEU 58 HB2 0.13 -0.08 0.03 -0.04 1.64 1.67 2pyjA1 LEU 58 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.74 2pyjA1 LEU 58 HG -0.10 0.10 -0.17 -0.04 1.64 1.43 2pyjA1 LEU 58 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2pyjA1 LEU 58 HD23 -0.05 -0.00 -0.38 -0.04 0.89 0.42 2pyjA1 TYR 59 H 0.28 0.67 0.41 -0.55 8.29 9.11 2pyjA1 TYR 59 HA 0.24 0.18 0.96 -0.75 4.56 5.18 2pyjA1 TYR 59 HB2 0.10 0.04 0.19 -0.04 3.06 3.35 2pyjA1 TYR 59 HB3 0.13 -0.11 -0.02 -0.04 2.98 2.95 2pyjA1 TYR 59 HD2 0.21 -0.02 -0.22 -0.04 7.15 7.08 2pyjA1 TYR 59 HE2 0.18 0.04 -0.14 -0.04 6.85 6.89 2pyjA1 PHE 60 H 0.38 0.57 0.32 -0.55 8.34 9.05 2pyjA1 PHE 60 HA 0.06 0.42 0.92 -0.75 4.62 5.26 2pyjA1 PHE 60 HB2 0.02 -0.01 0.02 -0.04 3.15 3.14 2pyjA1 PHE 60 HB3 -0.03 -0.01 -0.19 -0.04 3.06 2.78 2pyjA1 PHE 60 HD2 -0.15 -0.01 -0.15 -0.04 7.28 6.93 2pyjA1 PHE 60 HE2 -0.74 0.00 -0.24 -0.04 7.38 6.36 2pyjA1 PHE 60 HZ -0.61 0.04 -0.16 -0.04 7.32 6.55 2pyjA1 HIS 61 H 0.22 0.36 0.18 -0.55 8.41 8.62 2pyjA1 HIS 61 HA 0.07 -0.11 0.83 -0.75 4.63 4.67 2pyjA1 HIS 61 HB2 0.01 0.07 0.14 -0.04 3.26 3.44 2pyjA1 HIS 61 HB3 0.01 0.03 0.24 -0.04 3.20 3.43 2pyjA1 HIS 61 HD2 -0.02 -0.10 0.05 -0.04 6.97 6.86 2pyjA1 HIS 61 HE1 -0.01 0.35 0.04 -0.04 7.75 8.08 2pyjA1 ASN 62 H -0.12 -0.02 0.24 -0.55 8.53 8.08 2pyjA1 ASN 62 HA -0.11 0.03 0.41 -0.75 4.76 4.34 2pyjA1 ASN 62 HB2 -0.16 0.06 0.03 -0.04 2.88 2.77 2pyjA1 ASN 62 HB3 -0.04 0.12 0.51 -0.04 2.79 3.34 2pyjA1 ASN 62 HD21 -0.11 0.07 0.01 -0.04 7.03 6.95 2pyjA1 ASN 62 HD22 -0.16 0.06 0.06 -0.04 7.74 7.66 2pyjA1 LEU 63 H 0.02 0.13 0.13 -0.55 8.37 8.11 2pyjA1 LEU 63 HA -0.01 0.04 0.25 -0.75 4.35 3.87 2pyjA1 LEU 63 HB2 0.15 0.09 -0.05 -0.04 1.64 1.79 2pyjA1 LEU 63 HB3 0.14 0.07 -0.06 -0.04 1.64 1.74 2pyjA1 LEU 63 HG 0.38 -0.01 -0.33 -0.04 1.64 1.64 2pyjA1 LEU 63 HD13 0.08 0.00 -0.15 -0.04 0.93 0.82 2pyjA1 LEU 63 HD23 0.23 -0.00 -0.54 -0.04 0.89 0.54 2pyjA1 LYS 64 H -0.19 0.05 -0.29 -0.55 8.42 7.44 2pyjA1 LYS 64 HA -1.92 0.10 0.32 -0.75 4.32 2.07 2pyjA1 LYS 64 HB2 -0.38 -0.05 0.11 -0.04 1.87 1.51 2pyjA1 LYS 64 HB3 -0.31 -0.02 -0.01 -0.04 1.79 1.42 2pyjA1 LYS 64 HG2 -0.48 0.00 -0.15 -0.04 1.46 0.80 2pyjA1 LYS 64 HG3 -1.32 0.02 0.03 -0.04 1.46 0.15 2pyjA1 LYS 64 HD2 -0.06 0.07 0.10 -0.04 1.69 1.76 2pyjA1 LYS 64 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.44 2pyjA1 LYS 64 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.80 2pyjA1 LYS 64 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 2pyjA1 PHE 65 H -0.09 0.28 -0.35 -0.55 8.34 7.63 2pyjA1 PHE 65 HA -0.18 0.13 0.48 -0.75 4.62 4.29 2pyjA1 PHE 65 HB2 -0.13 -0.02 0.06 -0.04 3.15 3.02 2pyjA1 PHE 65 HB3 -0.10 0.08 0.19 -0.04 3.06 3.19 2pyjA1 PHE 65 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.11 2pyjA1 PHE 65 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.19 2pyjA1 PHE 65 HZ 0.06 0.09 -0.03 -0.04 7.32 7.39 2pyjA1 ALA 66 H 0.03 0.32 0.04 -0.55 8.40 8.24 2pyjA1 ALA 66 HA 0.02 0.05 0.36 -0.75 4.34 4.01 2pyjA1 ALA 66 HB3 -0.65 0.01 0.01 -0.04 1.41 0.74 2pyjA1 GLY 67 H -0.24 0.53 -0.23 -0.55 8.43 7.94 2pyjA1 GLY 67 HA2 0.04 -0.03 0.29 -0.51 4.01 3.80 2pyjA1 GLY 67 HA3 0.05 0.18 0.18 -0.51 4.01 3.91 2pyjA1 ALA 68 H -0.33 0.39 -0.43 -0.55 8.40 7.48 2pyjA1 ALA 68 HA 0.10 0.04 0.43 -0.75 4.34 4.16 2pyjA1 ALA 68 HB3 -0.30 0.05 0.03 -0.04 1.41 1.16 2pyjA1 PHE 69 H 0.12 0.29 -0.10 -0.55 8.34 8.09 2pyjA1 PHE 69 HA -0.07 0.34 0.60 -0.75 4.62 4.74 2pyjA1 PHE 69 HB2 -0.04 0.13 0.18 -0.04 3.15 3.39 2pyjA1 PHE 69 HB3 -0.22 -0.08 0.05 -0.04 3.06 2.78 2pyjA1 PHE 69 HD2 -0.30 0.09 0.05 -0.04 7.28 7.07 2pyjA1 PHE 69 HE2 -0.72 -0.01 -0.19 -0.04 7.38 6.42 2pyjA1 PHE 69 HZ -0.15 0.24 -0.05 -0.04 7.32 7.32 2pyjA1 ILE 70 H 0.16 0.41 -0.13 -0.55 8.25 8.14 2pyjA1 ILE 70 HA 0.15 0.02 0.41 -0.75 4.18 4.00 2pyjA1 ILE 70 HB 0.07 0.07 0.08 -0.04 1.89 2.07 2pyjA1 ILE 70 HG12 0.25 -0.01 -0.08 -0.04 1.49 1.62 2pyjA1 ILE 70 HG13 0.30 0.03 -0.07 -0.04 1.21 1.43 2pyjA1 ILE 70 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.69 2pyjA1 ILE 70 HD13 -0.33 -0.03 -0.21 -0.04 0.88 0.27 2pyjA1 ILE 71 H 0.10 0.68 -0.10 -0.55 8.25 8.38 2pyjA1 ILE 71 HA -0.17 0.02 0.37 -0.75 4.18 3.64 2pyjA1 ILE 71 HB 0.15 0.07 0.06 -0.04 1.89 2.13 2pyjA1 ILE 71 HG12 -0.26 -0.04 -0.08 -0.04 1.49 1.06 2pyjA1 ILE 71 HG13 0.16 0.12 0.02 -0.04 1.21 1.47 2pyjA1 ILE 71 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2pyjA1 ILE 71 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 2pyjA1 ASN 72 H 0.02 0.55 -0.23 -0.55 8.53 8.32 2pyjA1 ASN 72 HA -0.01 0.01 0.42 -0.75 4.76 4.42 2pyjA1 ASN 72 HB2 -0.05 0.18 0.13 -0.04 2.88 3.10 2pyjA1 ASN 72 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 2pyjA1 ASN 72 HD21 -0.16 -0.11 -0.01 -0.04 7.03 6.71 2pyjA1 ASN 72 HD22 -0.16 0.51 -0.07 -0.04 7.74 7.98 2pyjA1 TRP 73 H 0.25 0.43 -0.26 -0.55 7.97 7.84 2pyjA1 TRP 73 HA 0.01 0.02 0.42 -0.75 4.62 4.32 2pyjA1 TRP 73 HB2 0.01 0.02 0.12 -0.04 3.23 3.34 2pyjA1 TRP 73 HB3 -0.01 0.13 0.13 -0.04 3.23 3.44 2pyjA1 TRP 73 HD1 0.02 -0.05 -0.06 -0.04 7.22 7.09 2pyjA1 TRP 73 HE1 0.04 -0.11 -0.07 -0.04 10.20 10.03 2pyjA1 TRP 73 HE3 -0.07 0.07 -0.37 -0.04 7.59 7.19 2pyjA1 TRP 73 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.38 2pyjA1 TRP 73 HZ3 -0.04 0.05 -0.11 -0.04 7.13 6.98 2pyjA1 TRP 73 HH2 0.08 0.05 -0.11 -0.04 7.19 7.17 2pyjA1 LEU 74 H 0.23 0.52 -0.10 -0.55 8.37 8.47 2pyjA1 LEU 74 HA 0.23 0.03 0.30 -0.75 4.35 4.15 2pyjA1 LEU 74 HB2 -0.20 0.05 0.08 -0.04 1.64 1.53 2pyjA1 LEU 74 HB3 -0.06 -0.02 -0.14 -0.04 1.64 1.38 2pyjA1 LEU 74 HG 0.06 0.13 -0.03 -0.04 1.64 1.76 2pyjA1 LEU 74 HD13 -0.41 -0.03 -0.19 -0.04 0.93 0.26 2pyjA1 LEU 74 HD23 -0.52 -0.00 -0.11 -0.04 0.89 0.22 2pyjA1 GLU 75 H 0.04 0.56 -0.19 -0.55 8.60 8.46 2pyjA1 GLU 75 HA 0.14 0.26 0.44 -0.75 4.29 4.38 2pyjA1 GLU 75 HB2 0.02 0.12 0.05 -0.04 2.09 2.23 2pyjA1 GLU 75 HB3 0.05 -0.06 0.02 -0.04 1.99 1.96 2pyjA1 GLU 75 HG2 0.13 0.05 -0.04 -0.04 2.34 2.44 2pyjA1 GLU 75 HG3 0.07 -0.11 -0.15 -0.04 2.34 2.12 2pyjA1 ARG 76 H -0.09 0.30 -0.45 -0.55 8.46 7.67 2pyjA1 ARG 76 HA -0.09 0.08 0.71 -0.75 4.34 4.30 2pyjA1 ARG 76 HB2 -0.23 0.12 0.16 -0.04 1.90 1.91 2pyjA1 ARG 76 HB3 -0.20 -0.09 0.08 -0.04 1.80 1.55 2pyjA1 ARG 76 HG2 -0.07 -0.04 0.05 -0.04 1.67 1.57 2pyjA1 ARG 76 HG3 -0.06 0.09 0.02 -0.04 1.67 1.68 2pyjA1 ARG 76 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.08 2pyjA1 ARG 76 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.07 2pyjA1 ASN 77 H -0.21 0.34 -0.30 -0.55 8.53 7.81 2pyjA1 ASN 77 HA -0.25 0.16 0.88 -0.75 4.76 4.79 2pyjA1 ASN 77 HB2 -1.03 0.06 0.06 -0.04 2.88 1.93 2pyjA1 ASN 77 HB3 -0.47 -0.05 0.17 -0.04 2.79 2.40 2pyjA1 ASN 77 HD21 -1.29 -0.12 -0.09 -0.04 7.03 5.49 2pyjA1 ASN 77 HD22 -1.72 0.53 -0.01 -0.04 7.74 6.50 2pyjA1 GLY 78 H -0.04 0.21 -0.24 -0.55 8.43 7.82 2pyjA1 GLY 78 HA2 -0.05 -0.01 0.22 -0.51 4.01 3.66 2pyjA1 GLY 78 HA3 -0.12 0.05 0.27 -0.51 4.01 3.70 2pyjA1 PHE 79 H 0.28 0.40 -0.10 -0.55 8.34 8.37 2pyjA1 PHE 79 HA 0.09 0.44 0.82 -0.75 4.62 5.21 2pyjA1 PHE 79 HB2 0.15 -0.04 -0.13 -0.04 3.15 3.10 2pyjA1 PHE 79 HB3 0.35 -0.07 -0.23 -0.04 3.06 3.07 2pyjA1 PHE 79 HD2 0.10 0.02 -0.34 -0.04 7.28 7.02 2pyjA1 PHE 79 HE2 0.13 0.08 -0.07 -0.04 7.38 7.48 2pyjA1 PHE 79 HZ 0.09 -0.02 -0.06 -0.04 7.32 7.28 2pyjA1 LYS 80 H 0.17 0.43 0.31 -0.55 8.42 8.77 2pyjA1 LYS 80 HA 0.24 0.14 0.78 -0.75 4.32 4.73 2pyjA1 LYS 80 HB2 0.05 0.02 -0.04 -0.04 1.87 1.86 2pyjA1 LYS 80 HB3 0.10 -0.05 0.14 -0.04 1.79 1.94 2pyjA1 LYS 80 HG2 0.06 -0.00 -0.10 -0.04 1.46 1.38 2pyjA1 LYS 80 HG3 0.04 0.09 -0.18 -0.04 1.46 1.38 2pyjA1 LYS 80 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.61 2pyjA1 LYS 80 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2pyjA1 LYS 80 HE2 -0.01 0.19 0.01 -0.04 2.99 3.13 2pyjA1 LYS 80 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 2pyjA1 TRP 81 H 0.16 0.14 0.15 -0.55 7.97 7.87 2pyjA1 TRP 81 HA -0.97 0.22 0.76 -0.75 4.62 3.88 2pyjA1 TRP 81 HB2 -0.36 0.03 0.10 -0.04 3.23 2.96 2pyjA1 TRP 81 HB3 -0.16 -0.01 0.14 -0.04 3.23 3.16 2pyjA1 TRP 81 HD1 -0.29 -0.03 -0.07 -0.04 7.22 6.79 2pyjA1 TRP 81 HE1 -0.07 -0.11 0.06 -0.04 10.20 10.04 2pyjA1 TRP 81 HE3 -0.09 0.03 -0.29 -0.04 7.59 7.20 2pyjA1 TRP 81 HZ2 -0.05 0.06 0.02 -0.04 7.44 7.43 2pyjA1 TRP 81 HZ3 -0.05 -0.02 -0.02 -0.04 7.13 7.00 2pyjA1 TRP 81 HH2 -0.04 -0.00 0.00 -0.04 7.19 7.11 2pyjA1 SER 82 H -1.10 0.78 0.37 -0.55 8.46 7.96 2pyjA1 SER 82 HA -0.46 0.08 0.58 -0.75 4.49 3.93 2pyjA1 SER 82 HB2 -0.16 0.21 -0.10 -0.04 3.95 3.86 2pyjA1 SER 82 HB3 -0.28 0.00 0.00 -0.04 3.93 3.62 2pyjA1 ALA 83 H -0.57 0.20 0.15 -0.55 8.40 7.63 2pyjA1 ALA 83 HA -0.56 0.14 0.73 -0.75 4.34 3.91 2pyjA1 ALA 83 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 2pyjA1 ASP 84 H -0.23 -0.01 -0.19 -0.55 8.40 7.42 2pyjA1 ASP 84 HA -0.08 0.18 0.38 -0.75 4.63 4.35 2pyjA1 ASP 84 HB2 -0.08 -0.04 -0.01 -0.04 2.71 2.53 2pyjA1 ASP 84 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.66 2pyjA1 GLY 85 H -0.18 0.07 -0.37 -0.55 8.43 7.41 2pyjA1 GLY 85 HA2 -0.08 0.05 0.14 -0.51 4.01 3.60 2pyjA1 GLY 85 HA3 -0.00 0.10 0.37 -0.51 4.01 3.97 2pyjA1 LEU 86 H -0.06 -0.09 -0.16 -0.55 8.37 7.51 2pyjA1 LEU 86 HA 0.07 0.14 0.44 -0.75 4.35 4.25 2pyjA1 LEU 86 HB2 -0.04 -0.05 -0.06 -0.04 1.64 1.45 2pyjA1 LEU 86 HB3 -0.01 0.15 -0.02 -0.04 1.64 1.72 2pyjA1 LEU 86 HG -0.03 -0.13 -0.16 -0.04 1.64 1.27 2pyjA1 LEU 86 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 2pyjA1 LEU 86 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2pyjA1 PRO 87 HA 0.00 -0.00 0.10 -0.51 4.44 4.03 2pyjA1 PRO 87 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 2pyjA1 PRO 87 HB3 -0.00 0.15 0.06 -0.04 2.02 2.18 2pyjA1 PRO 87 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2pyjA1 PRO 87 HG3 0.09 -0.03 0.10 -0.04 2.03 2.15 2pyjA1 PRO 87 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 2pyjA1 PRO 87 HD3 0.10 0.13 0.16 -0.04 3.65 4.01 2pyjA1 ASN 88 H -0.00 0.22 0.18 -0.55 8.53 8.38 2pyjA1 ASN 88 HA -0.46 0.03 0.41 -0.75 4.76 3.98 2pyjA1 ASN 88 HB2 -0.21 0.10 0.11 -0.04 2.88 2.84 2pyjA1 ASN 88 HB3 -0.59 0.06 0.16 -0.04 2.79 2.38 2pyjA1 ASN 88 HD21 -0.12 -0.02 0.04 -0.04 7.03 6.88 2pyjA1 ASN 88 HD22 -0.39 0.02 0.06 -0.04 7.74 7.39 2pyjA1 THR 89 H 0.14 0.35 0.01 -0.55 8.28 8.24 2pyjA1 THR 89 HA 0.23 0.13 0.80 -0.75 4.39 4.80 2pyjA1 THR 89 HB -0.13 -0.02 0.09 -0.04 4.32 4.22 2pyjA1 THR 89 HG23 -0.03 0.02 -0.27 -0.04 1.22 0.90 2pyjA1 TYR 90 H -0.14 0.52 0.33 -0.55 8.29 8.45 2pyjA1 TYR 90 HA -0.04 0.29 0.96 -0.75 4.56 5.01 2pyjA1 TYR 90 HB2 -0.02 -0.02 -0.08 -0.04 3.06 2.89 2pyjA1 TYR 90 HB3 -0.03 0.00 -0.14 -0.04 2.98 2.78 2pyjA1 TYR 90 HD2 0.17 0.04 -0.33 -0.04 7.15 6.98 2pyjA1 TYR 90 HE2 0.27 0.03 -0.31 -0.04 6.85 6.80 2pyjA1 ASN 91 H -0.04 0.62 0.37 -0.55 8.53 8.94 2pyjA1 ASN 91 HA -0.81 0.14 0.93 -0.75 4.76 4.26 2pyjA1 ASN 91 HB2 -0.29 0.06 0.09 -0.04 2.88 2.71 2pyjA1 ASN 91 HB3 -0.11 -0.09 0.06 -0.04 2.79 2.61 2pyjA1 ASN 91 HD21 -0.10 0.00 0.07 -0.04 7.03 6.96 2pyjA1 ASN 91 HD22 -0.12 -0.00 -0.01 -0.04 7.74 7.57 2pyjA1 THR 92 H 0.25 0.25 0.21 -0.55 8.28 8.44 2pyjA1 THR 92 HA 0.13 0.25 0.90 -0.75 4.39 4.91 2pyjA1 THR 92 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 2pyjA1 THR 92 HG23 0.32 -0.01 -0.16 -0.04 1.22 1.33 2pyjA1 ILE 93 H 0.08 0.47 0.26 -0.55 8.25 8.51 2pyjA1 ILE 93 HA 0.08 0.22 0.61 -0.75 4.18 4.34 2pyjA1 ILE 93 HB 0.18 -0.17 0.22 -0.04 1.89 2.07 2pyjA1 ILE 93 HG12 0.06 0.12 0.05 -0.04 1.49 1.67 2pyjA1 ILE 93 HG13 0.08 -0.04 -0.27 -0.04 1.21 0.95 2pyjA1 ILE 93 HG23 0.02 0.01 -0.10 -0.04 0.93 0.83 2pyjA1 ILE 93 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 2pyjA1 ILE 94 H -0.01 0.34 -0.00 -0.55 8.25 8.03 2pyjA1 ILE 94 HA -0.09 0.30 0.88 -0.75 4.18 4.51 2pyjA1 ILE 94 HB -0.28 0.15 0.13 -0.04 1.89 1.85 2pyjA1 ILE 94 HG12 -1.61 -0.05 -0.08 -0.04 1.49 -0.30 2pyjA1 ILE 94 HG13 -0.49 -0.13 -0.44 -0.04 1.21 0.11 2pyjA1 ILE 94 HG23 -0.43 0.03 -0.25 -0.04 0.93 0.24 2pyjA1 ILE 94 HD13 -0.98 0.03 -0.11 -0.04 0.88 -0.22 2pyjA1 SER 95 H 0.15 0.49 0.19 -0.55 8.46 8.74 2pyjA1 SER 95 HA 0.04 0.22 0.38 -0.75 4.49 4.38 2pyjA1 SER 95 HB2 0.08 0.06 0.16 -0.04 3.95 4.21 2pyjA1 SER 95 HB3 0.22 0.10 0.08 -0.04 3.93 4.28 2pyjA1 ARG 96 H 0.02 0.34 0.20 -0.55 8.46 8.47 2pyjA1 ARG 96 HA -0.01 0.09 0.45 -0.75 4.34 4.12 2pyjA1 ARG 96 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 2pyjA1 ARG 96 HB3 0.01 0.02 -0.08 -0.04 1.80 1.71 2pyjA1 ARG 96 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2pyjA1 ARG 96 HG3 0.00 0.34 0.03 -0.04 1.67 2.00 2pyjA1 ARG 96 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2pyjA1 ARG 96 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2pyjA1 MET 97 H 0.04 0.02 -0.26 -0.55 8.47 7.72 2pyjA1 MET 97 HA 0.02 0.22 0.61 -0.75 4.52 4.62 2pyjA1 MET 97 HB2 0.06 -0.08 -0.03 -0.04 2.15 2.05 2pyjA1 MET 97 HB3 0.04 0.05 0.10 -0.04 2.03 2.18 2pyjA1 MET 97 HG2 0.03 -0.00 -0.09 -0.04 2.63 2.52 2pyjA1 MET 97 HG3 0.05 -0.01 0.00 -0.04 2.56 2.56 2pyjA1 MET 97 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2pyjA1 GLY 98 H 0.01 0.47 -0.56 -0.55 8.43 7.80 2pyjA1 GLY 98 HA2 -0.01 0.07 0.14 -0.51 4.01 3.70 2pyjA1 GLY 98 HA3 0.03 0.12 0.40 -0.51 4.01 4.05 2pyjA1 GLN 99 H 0.10 -0.03 -0.17 -0.55 8.47 7.82 2pyjA1 GLN 99 HA 0.09 0.13 0.66 -0.75 4.36 4.48 2pyjA1 GLN 99 HB2 0.22 -0.09 0.05 -0.04 2.15 2.29 2pyjA1 GLN 99 HB3 -0.24 0.05 -0.06 -0.04 2.02 1.73 2pyjA1 GLN 99 HG2 0.00 0.03 -0.06 -0.04 2.40 2.33 2pyjA1 GLN 99 HG3 0.05 0.08 -0.27 -0.04 2.39 2.21 2pyjA1 GLN 99 HE21 0.07 0.03 -0.04 -0.04 6.97 6.99 2pyjA1 GLN 99 HE22 0.04 0.04 -0.05 -0.04 7.69 7.68 2pyjA1 TRP 100 H 0.23 0.11 0.16 -0.55 7.97 7.93 2pyjA1 TRP 100 HA 0.03 0.25 0.88 -0.75 4.62 5.03 2pyjA1 TRP 100 HB2 -0.06 -0.20 0.03 -0.04 3.23 2.96 2pyjA1 TRP 100 HB3 0.01 0.03 -0.17 -0.04 3.23 3.06 2pyjA1 TRP 100 HD1 -0.08 0.07 -0.31 -0.04 7.22 6.86 2pyjA1 TRP 100 HE1 -0.21 0.07 -0.11 -0.04 10.20 9.91 2pyjA1 TRP 100 HE3 0.04 -0.05 -0.24 -0.04 7.59 7.30 2pyjA1 TRP 100 HZ2 0.21 0.03 -0.11 -0.04 7.44 7.52 2pyjA1 TRP 100 HZ3 0.06 0.01 -0.25 -0.04 7.13 6.91 2pyjA1 TRP 100 HH2 0.18 0.02 -0.23 -0.04 7.19 7.12 2pyjA1 TYR 101 H 0.28 0.71 0.41 -0.55 8.29 9.14 2pyjA1 TYR 101 HA 0.19 0.09 1.01 -0.75 4.56 5.09 2pyjA1 TYR 101 HB2 0.10 0.05 0.09 -0.04 3.06 3.27 2pyjA1 TYR 101 HB3 0.14 -0.01 0.05 -0.04 2.98 3.12 2pyjA1 TYR 101 HD2 0.08 0.07 -0.12 -0.04 7.15 7.14 2pyjA1 TYR 101 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.73 2pyjA1 MET 102 H 0.20 0.22 0.31 -0.55 8.47 8.65 2pyjA1 MET 102 HA 0.04 0.41 0.92 -0.75 4.52 5.14 2pyjA1 MET 102 HB2 0.20 0.04 -0.34 -0.04 2.15 2.01 2pyjA1 MET 102 HB3 0.11 -0.10 -0.05 -0.04 2.03 1.94 2pyjA1 MET 102 HG2 -0.07 -0.02 -0.31 -0.04 2.63 2.19 2pyjA1 MET 102 HG3 -0.28 0.05 -0.05 -0.04 2.56 2.23 2pyjA1 MET 102 HE3 0.04 -0.01 -0.25 -0.04 2.10 1.83 2pyjA1 ILE 103 H -0.05 0.56 0.33 -0.55 8.25 8.55 2pyjA1 ILE 103 HA 0.10 0.28 0.78 -0.75 4.18 4.58 2pyjA1 ILE 103 HB 0.03 -0.07 0.17 -0.04 1.89 1.98 2pyjA1 ILE 103 HG12 0.17 0.08 0.01 -0.04 1.49 1.71 2pyjA1 ILE 103 HG13 0.20 -0.10 -0.28 -0.04 1.21 0.99 2pyjA1 ILE 103 HG23 0.06 0.01 -0.14 -0.04 0.93 0.81 2pyjA1 ILE 103 HD13 0.23 -0.02 -0.06 -0.04 0.88 1.00 2pyjA1 ASP 104 H 0.05 0.81 0.22 -0.55 8.40 8.93 2pyjA1 ASP 104 HA -0.03 0.22 1.08 -0.75 4.63 5.14 2pyjA1 ASP 104 HB2 -0.00 -0.05 -0.10 -0.04 2.71 2.52 2pyjA1 ASP 104 HB3 -0.01 -0.06 0.13 -0.04 2.70 2.72 2pyjA1 ILE 105 H -0.04 0.72 0.31 -0.55 8.25 8.69 2pyjA1 ILE 105 HA 0.05 0.12 0.79 -0.75 4.18 4.39 2pyjA1 ILE 105 HB -0.12 -0.02 0.19 -0.04 1.89 1.89 2pyjA1 ILE 105 HG12 -0.15 0.01 -0.13 -0.04 1.49 1.17 2pyjA1 ILE 105 HG13 -0.06 -0.09 -0.18 -0.04 1.21 0.84 2pyjA1 ILE 105 HG23 -0.29 0.01 -0.20 -0.04 0.93 0.41 2pyjA1 ILE 105 HD13 -0.17 -0.01 -0.11 -0.04 0.88 0.55 2pyjA1 CYS 106 H 0.12 0.75 0.44 -0.55 8.50 9.26 2pyjA1 CYS 106 HA 0.02 0.15 0.88 -0.75 4.58 4.88 2pyjA1 CYS 106 HB2 -0.07 -0.07 -0.09 -0.04 2.97 2.70 2pyjA1 CYS 106 HB3 0.01 0.12 0.06 -0.04 2.97 3.12 2pyjA1 LEU 107 H -0.01 0.84 0.47 -0.55 8.37 9.13 2pyjA1 LEU 107 HA 0.11 0.05 0.89 -0.75 4.35 4.65 2pyjA1 LEU 107 HB2 -0.00 0.12 0.10 -0.04 1.64 1.81 2pyjA1 LEU 107 HB3 0.02 -0.05 0.06 -0.04 1.64 1.63 2pyjA1 LEU 107 HG 0.16 -0.05 0.03 -0.04 1.64 1.75 2pyjA1 LEU 107 HD13 0.04 -0.05 -0.14 -0.04 0.93 0.75 2pyjA1 LEU 107 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2pyjA1 GLY 108 H -0.15 0.25 0.16 -0.55 8.43 8.15 2pyjA1 GLY 108 HA2 -0.02 0.05 0.24 -0.51 4.01 3.77 2pyjA1 GLY 108 HA3 -0.00 0.18 0.82 -0.51 4.01 4.50 2pyjA1 TYR 109 H 0.14 0.24 0.17 -0.55 8.29 8.30 2pyjA1 TYR 109 HA -0.02 0.21 0.92 -0.75 4.56 4.91 2pyjA1 TYR 109 HB2 -0.02 -0.03 -0.02 -0.04 3.06 2.95 2pyjA1 TYR 109 HB3 -0.02 0.08 -0.40 -0.04 2.98 2.60 2pyjA1 TYR 109 HD2 -0.04 -0.07 -0.49 -0.04 7.15 6.51 2pyjA1 TYR 109 HE2 -0.07 0.13 -0.07 -0.04 6.85 6.80 2pyjA1 LYS 110 H 0.06 0.58 0.10 -0.55 8.42 8.61 2pyjA1 LYS 110 HA 0.05 0.12 0.79 -0.75 4.32 4.53 2pyjA1 LYS 110 HB2 0.03 0.04 0.17 -0.04 1.87 2.07 2pyjA1 LYS 110 HB3 0.03 -0.03 0.07 -0.04 1.79 1.81 2pyjA1 LYS 110 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 2pyjA1 LYS 110 HG3 0.01 0.01 -0.10 -0.04 1.46 1.34 2pyjA1 LYS 110 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2pyjA1 LYS 110 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2pyjA1 LYS 110 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2pyjA1 LYS 110 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2pyjA1 GLY 111 H 0.04 0.21 -0.04 -0.55 8.43 8.09 2pyjA1 GLY 111 HA2 0.01 0.05 0.31 -0.51 4.01 3.88 2pyjA1 GLY 111 HA3 0.02 0.03 0.64 -0.51 4.01 4.19 2pyjA1 LYS 112 H 0.03 0.16 0.19 -0.55 8.42 8.24 2pyjA1 LYS 112 HA -0.04 0.21 0.74 -0.75 4.32 4.48 2pyjA1 LYS 112 HB2 0.01 -0.00 0.06 -0.04 1.87 1.89 2pyjA1 LYS 112 HB3 -0.01 0.02 0.13 -0.04 1.79 1.88 2pyjA1 LYS 112 HG2 -0.06 0.04 -0.03 -0.04 1.46 1.36 2pyjA1 LYS 112 HG3 -0.03 -0.07 -0.28 -0.04 1.46 1.04 2pyjA1 LYS 112 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2pyjA1 LYS 112 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2pyjA1 LYS 112 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.90 2pyjA1 LYS 112 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 2pyjA1 ARG 113 H 0.10 0.37 -0.12 -0.55 8.46 8.26 2pyjA1 ARG 113 HA 0.08 0.09 0.71 -0.75 4.34 4.47 2pyjA1 ARG 113 HB2 0.04 -0.06 0.10 -0.04 1.90 1.94 2pyjA1 ARG 113 HB3 0.05 0.05 0.17 -0.04 1.80 2.02 2pyjA1 ARG 113 HG2 0.04 -0.01 0.05 -0.04 1.67 1.71 2pyjA1 ARG 113 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 2pyjA1 ARG 113 HD2 0.02 0.10 -0.38 -0.04 3.22 2.92 2pyjA1 ARG 113 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 2pyjA1 LYS 114 H 0.02 0.13 0.15 -0.55 8.42 8.16 2pyjA1 LYS 114 HA -0.66 0.11 0.43 -0.75 4.32 3.45 2pyjA1 LYS 114 HB2 -0.17 0.02 0.06 -0.04 1.87 1.74 2pyjA1 LYS 114 HB3 -0.40 -0.04 0.06 -0.04 1.79 1.37 2pyjA1 LYS 114 HG2 -0.54 -0.02 -0.36 -0.04 1.46 0.49 2pyjA1 LYS 114 HG3 -0.89 0.08 -0.06 -0.04 1.46 0.55 2pyjA1 LYS 114 HD2 -0.27 0.03 -0.07 -0.04 1.69 1.33 2pyjA1 LYS 114 HD3 -0.91 -0.05 -0.13 -0.04 1.68 0.54 2pyjA1 LYS 114 HE2 -0.28 -0.02 -0.22 -0.04 2.99 2.43 2pyjA1 LYS 114 HE3 -0.24 0.09 -0.10 -0.04 2.99 2.70 2pyjA1 ILE 115 H -0.33 0.83 0.40 -0.55 8.25 8.60 2pyjA1 ILE 115 HA -0.01 0.14 0.84 -0.75 4.18 4.40 2pyjA1 ILE 115 HB -0.08 -0.09 0.05 -0.04 1.89 1.73 2pyjA1 ILE 115 HG12 -0.06 -0.04 -0.18 -0.04 1.49 1.17 2pyjA1 ILE 115 HG13 -0.02 -0.01 -0.21 -0.04 1.21 0.93 2pyjA1 ILE 115 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.79 2pyjA1 ILE 115 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 2pyjA1 HIS 116 H 0.09 0.34 0.15 -0.55 8.41 8.44 2pyjA1 HIS 116 HA -0.10 0.20 0.89 -0.75 4.63 4.86 2pyjA1 HIS 116 HB2 -0.10 0.08 -0.18 -0.04 3.26 3.02 2pyjA1 HIS 116 HB3 -0.14 -0.04 -0.42 -0.04 3.20 2.55 2pyjA1 HIS 116 HD2 -0.09 0.17 -0.15 -0.04 6.97 6.86 2pyjA1 HIS 116 HE1 -0.02 -0.04 -0.14 -0.04 7.75 7.50 2pyjA1 THR 117 H -0.11 0.53 0.32 -0.55 8.28 8.48 2pyjA1 THR 117 HA -0.32 0.25 0.91 -0.75 4.39 4.48 2pyjA1 THR 117 HB -0.23 -0.03 0.11 -0.04 4.32 4.13 2pyjA1 THR 117 HG23 -0.29 -0.01 -0.11 -0.04 1.22 0.78 2pyjA1 VAL 118 H -0.26 0.59 0.33 -0.55 8.24 8.35 2pyjA1 VAL 118 HA -0.21 0.24 1.15 -0.75 4.13 4.56 2pyjA1 VAL 118 HB -0.25 -0.02 0.10 -0.04 2.12 1.91 2pyjA1 VAL 118 HG13 -0.56 -0.01 -0.12 -0.04 0.97 0.24 2pyjA1 VAL 118 HG23 -0.19 0.01 -0.19 -0.04 0.95 0.54 2pyjA1 ILE 119 H -0.26 0.63 0.39 -0.55 8.25 8.46 2pyjA1 ILE 119 HA -0.13 0.23 1.09 -0.75 4.18 4.61 2pyjA1 ILE 119 HB 0.00 -0.08 0.16 -0.04 1.89 1.93 2pyjA1 ILE 119 HG12 0.02 0.02 -0.24 -0.04 1.49 1.25 2pyjA1 ILE 119 HG13 -0.08 0.10 -0.19 -0.04 1.21 1.00 2pyjA1 ILE 119 HG23 0.24 -0.02 -0.16 -0.04 0.93 0.95 2pyjA1 ILE 119 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.76 2pyjA1 TYR 120 H -0.08 0.79 0.46 -0.55 8.29 8.90 2pyjA1 TYR 120 HA 0.06 0.32 0.96 -0.75 4.56 5.14 2pyjA1 TYR 120 HB2 -0.71 0.02 0.07 -0.04 3.06 2.40 2pyjA1 TYR 120 HB3 0.03 0.01 0.13 -0.04 2.98 3.11 2pyjA1 TYR 120 HD2 -0.29 0.11 0.02 -0.04 7.15 6.95 2pyjA1 TYR 120 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.73 2pyjA1 ASP 121 H 0.30 0.38 0.25 -0.55 8.40 8.78 2pyjA1 ASP 121 HA 0.21 0.23 1.12 -0.75 4.63 5.43 2pyjA1 ASP 121 HB2 0.13 0.12 0.11 -0.04 2.71 3.03 2pyjA1 ASP 121 HB3 0.10 0.11 0.34 -0.04 2.70 3.21 2pyjA1 SER 122 H 0.29 0.61 0.25 -0.55 8.46 9.07 2pyjA1 SER 122 HA 0.26 0.20 0.54 -0.75 4.49 4.73 2pyjA1 SER 122 HB2 0.11 0.08 0.07 -0.04 3.95 4.16 2pyjA1 SER 122 HB3 0.24 0.05 -0.01 -0.04 3.93 4.16 2pyjA1 LEU 123 H 0.02 -0.07 -0.07 -0.55 8.37 7.70 2pyjA1 LEU 123 HA -0.14 0.34 0.33 -0.75 4.35 4.12 2pyjA1 LEU 123 HB2 -0.37 -0.29 0.20 -0.04 1.64 1.13 2pyjA1 LEU 123 HB3 -0.15 0.01 0.04 -0.04 1.64 1.51 2pyjA1 LEU 123 HG -0.20 0.06 0.00 -0.04 1.64 1.47 2pyjA1 LEU 123 HD13 -0.45 0.06 0.02 -0.04 0.93 0.52 2pyjA1 LEU 123 HD23 -0.18 -0.00 0.01 -0.04 0.89 0.67 2pyjA1 LYS 124 H 0.05 0.28 -0.33 -0.55 8.42 7.87 2pyjA1 LYS 124 HA -0.01 0.09 0.56 -0.75 4.32 4.22 2pyjA1 LYS 124 HB2 0.13 0.35 0.25 -0.04 1.87 2.55 2pyjA1 LYS 124 HB3 0.13 -0.12 0.19 -0.04 1.79 1.94 2pyjA1 LYS 124 HG2 -0.03 -0.17 0.12 -0.04 1.46 1.35 2pyjA1 LYS 124 HG3 0.03 0.06 0.15 -0.04 1.46 1.65 2pyjA1 LYS 124 HD2 0.02 -0.02 0.03 -0.04 1.69 1.69 2pyjA1 LYS 124 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.55 2pyjA1 LYS 124 HE2 -1.20 0.07 -0.12 -0.04 2.99 1.71 2pyjA1 LYS 124 HE3 -0.46 -0.03 -0.06 -0.04 2.99 2.41 2pyjA1 LYS 125 H 0.08 0.21 -0.32 -0.55 8.42 7.83 2pyjA1 LYS 125 HA 0.06 -0.03 0.76 -0.75 4.32 4.35 2pyjA1 LYS 125 HB2 0.05 0.06 0.07 -0.04 1.87 2.02 2pyjA1 LYS 125 HB3 0.05 0.03 -0.05 -0.04 1.79 1.78 2pyjA1 LYS 125 HG2 0.12 -0.10 -0.37 -0.04 1.46 1.06 2pyjA1 LYS 125 HG3 0.15 0.06 -0.13 -0.04 1.46 1.50 2pyjA1 LYS 125 HD2 0.23 0.08 -0.14 -0.04 1.69 1.83 2pyjA1 LYS 125 HD3 0.05 -0.09 -0.06 -0.04 1.68 1.53 2pyjA1 LYS 125 HE2 0.28 0.04 -0.06 -0.04 2.99 3.21 2pyjA1 LYS 125 HE3 0.06 -0.09 -0.08 -0.04 2.99 2.84 2pyjA1 LEU 126 H 0.04 0.32 -0.05 -0.55 8.37 8.13 2pyjA1 LEU 126 HA 0.13 0.20 0.75 -0.75 4.35 4.67 2pyjA1 LEU 126 HB2 0.16 -0.03 0.15 -0.04 1.64 1.87 2pyjA1 LEU 126 HB3 0.20 -0.05 0.06 -0.04 1.64 1.81 2pyjA1 LEU 126 HG 0.01 -0.05 -0.42 -0.04 1.64 1.14 2pyjA1 LEU 126 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.56 2pyjA1 LEU 126 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 2pyjA1 PRO 127 HA -0.26 0.03 0.48 -0.51 4.44 4.18 2pyjA1 PRO 127 HB2 -0.33 -0.03 0.20 -0.04 2.28 2.08 2pyjA1 PRO 127 HB3 -0.22 0.11 0.12 -0.04 2.02 1.98 2pyjA1 PRO 127 HG2 -0.81 0.01 0.00 -0.04 2.03 1.19 2pyjA1 PRO 127 HG3 -0.26 0.02 -0.01 -0.04 2.03 1.74 2pyjA1 PRO 127 HD2 -0.51 0.12 -0.03 -0.04 3.68 3.22 2pyjA1 PRO 127 HD3 -0.17 0.13 -0.42 -0.04 3.65 3.14 2pyjA1 PHE 128 H 0.02 0.68 0.12 -0.55 8.34 8.60 2pyjA1 PHE 128 HA 0.04 0.16 0.73 -0.75 4.62 4.79 2pyjA1 PHE 128 HB2 0.07 -0.01 -0.15 -0.04 3.15 3.02 2pyjA1 PHE 128 HB3 0.05 -0.04 0.02 -0.04 3.06 3.06 2pyjA1 PHE 128 HD2 0.07 0.01 -0.15 -0.04 7.28 7.16 2pyjA1 PHE 128 HE2 0.09 0.04 -0.09 -0.04 7.38 7.37 2pyjA1 PHE 128 HZ 0.06 0.06 -0.13 -0.04 7.32 7.27 2pyjA1 PRO 129 HA 0.14 0.12 0.68 -0.51 4.44 4.87 2pyjA1 PRO 129 HB2 0.06 -0.16 0.04 -0.04 2.28 2.18 2pyjA1 PRO 129 HB3 0.04 0.06 0.15 -0.04 2.02 2.24 2pyjA1 PRO 129 HG2 0.05 0.08 0.09 -0.04 2.03 2.22 2pyjA1 PRO 129 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 2pyjA1 PRO 129 HD2 0.17 0.07 0.21 -0.04 3.68 4.08 2pyjA1 PRO 129 HD3 0.13 0.22 0.17 -0.04 3.65 4.13 2pyjA1 VAL 130 H 0.06 0.18 0.20 -0.55 8.24 8.13 2pyjA1 VAL 130 HA -0.12 0.13 0.34 -0.75 4.13 3.73 2pyjA1 VAL 130 HB -0.02 -0.02 0.16 -0.04 2.12 2.19 2pyjA1 VAL 130 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 2pyjA1 VAL 130 HG23 -0.12 0.02 0.12 -0.04 0.95 0.92 2pyjA1 LYS 131 H 0.01 0.08 -0.12 -0.55 8.42 7.83 2pyjA1 LYS 131 HA -0.01 0.14 0.41 -0.75 4.32 4.11 2pyjA1 LYS 131 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 2pyjA1 LYS 131 HB3 0.00 0.08 0.00 -0.04 1.79 1.83 2pyjA1 LYS 131 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 2pyjA1 LYS 131 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 2pyjA1 LYS 131 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2pyjA1 LYS 131 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 2pyjA1 LYS 131 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2pyjA1 LYS 131 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.91 2pyjA1 LYS 132 H 0.03 0.09 -0.32 -0.55 8.42 7.67 2pyjA1 LYS 132 HA 0.00 0.09 0.50 -0.75 4.32 4.16 2pyjA1 LYS 132 HB2 0.03 -0.01 0.08 -0.04 1.87 1.94 2pyjA1 LYS 132 HB3 0.09 0.12 0.08 -0.04 1.79 2.04 2pyjA1 LYS 132 HG2 -0.14 0.01 -0.24 -0.04 1.46 1.05 2pyjA1 LYS 132 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.37 2pyjA1 LYS 132 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 2pyjA1 LYS 132 HD3 0.13 0.01 0.03 -0.04 1.68 1.82 2pyjA1 LYS 132 HE2 -0.40 0.00 -0.06 -0.04 2.99 2.49 2pyjA1 LYS 132 HE3 -0.14 -0.10 -0.02 -0.04 2.99 2.69 2pyjA1 ILE 133 H 0.04 0.50 -0.15 -0.55 8.25 8.09 2pyjA1 ILE 133 HA 0.10 0.01 0.45 -0.75 4.18 3.98 2pyjA1 ILE 133 HB -0.09 0.09 0.08 -0.04 1.89 1.93 2pyjA1 ILE 133 HG12 0.11 -0.01 -0.05 -0.04 1.49 1.50 2pyjA1 ILE 133 HG13 0.19 -0.03 -0.12 -0.04 1.21 1.22 2pyjA1 ILE 133 HG23 -0.42 0.00 -0.20 -0.04 0.93 0.26 2pyjA1 ILE 133 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.69 2pyjA1 ALA 134 H -0.02 0.45 -0.22 -0.55 8.40 8.07 2pyjA1 ALA 134 HA 0.00 0.01 0.31 -0.75 4.34 3.91 2pyjA1 ALA 134 HB3 -0.02 0.06 -0.04 -0.04 1.41 1.36 2pyjA1 LYS 135 H 0.01 0.44 -0.14 -0.55 8.42 8.17 2pyjA1 LYS 135 HA 0.00 0.07 0.42 -0.75 4.32 4.06 2pyjA1 LYS 135 HB2 -0.00 0.03 0.14 -0.04 1.87 1.99 2pyjA1 LYS 135 HB3 -0.01 0.01 0.23 -0.04 1.79 1.98 2pyjA1 LYS 135 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.22 2pyjA1 LYS 135 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 2pyjA1 LYS 135 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2pyjA1 LYS 135 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2pyjA1 LYS 135 HE2 -0.02 0.05 0.10 -0.04 2.99 3.07 2pyjA1 LYS 135 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2pyjA1 ASP 136 H 0.02 0.49 -0.09 -0.55 8.40 8.28 2pyjA1 ASP 136 HA -0.06 0.15 0.51 -0.75 4.63 4.48 2pyjA1 ASP 136 HB2 -0.06 0.08 0.15 -0.04 2.71 2.83 2pyjA1 ASP 136 HB3 -0.15 -0.06 0.13 -0.04 2.70 2.57 2pyjA1 PHE 137 H 0.27 0.56 -0.05 -0.55 8.34 8.56 2pyjA1 PHE 137 HA -0.04 0.10 0.73 -0.75 4.62 4.65 2pyjA1 PHE 137 HB2 -0.05 0.21 0.07 -0.04 3.15 3.33 2pyjA1 PHE 137 HB3 -0.04 -0.03 0.02 -0.04 3.06 2.97 2pyjA1 PHE 137 HD2 -0.05 0.03 0.04 -0.04 7.28 7.26 2pyjA1 PHE 137 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 2pyjA1 PHE 137 HZ 0.05 0.01 -0.06 -0.04 7.32 7.29 2pyjA1 LYS 138 H 0.06 0.10 -0.62 -0.55 8.42 7.41 2pyjA1 LYS 138 HA 0.02 0.09 0.33 -0.75 4.32 4.00 2pyjA1 LYS 138 HB2 0.01 0.10 -0.09 -0.04 1.87 1.85 2pyjA1 LYS 138 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 2pyjA1 LYS 138 HG2 -0.01 0.18 0.04 -0.04 1.46 1.63 2pyjA1 LYS 138 HG3 -0.03 0.05 -0.28 -0.04 1.46 1.15 2pyjA1 LYS 138 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2pyjA1 LYS 138 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 2pyjA1 LYS 138 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2pyjA1 LYS 138 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 2pyjA1 LEU 139 H 0.04 0.60 0.12 -0.55 8.37 8.59 2pyjA1 LEU 139 HA 0.01 0.15 0.76 -0.75 4.35 4.52 2pyjA1 LEU 139 HB2 -0.02 -0.09 -0.03 -0.04 1.64 1.46 2pyjA1 LEU 139 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 2pyjA1 LEU 139 HG 0.10 -0.01 -0.44 -0.04 1.64 1.25 2pyjA1 LEU 139 HD13 -0.10 -0.04 -0.09 -0.04 0.93 0.66 2pyjA1 LEU 139 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 2pyjA1 THR 140 H -0.02 0.10 0.09 -0.55 8.28 7.91 2pyjA1 THR 140 HA -0.01 0.08 0.40 -0.75 4.39 4.10 2pyjA1 THR 140 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 2pyjA1 THR 140 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2pyjA1 VAL 141 H -0.01 0.25 0.15 -0.55 8.24 8.08 2pyjA1 VAL 141 HA -0.00 0.08 0.75 -0.75 4.13 4.20 2pyjA1 VAL 141 HB -0.01 0.03 -0.18 -0.04 2.12 1.92 2pyjA1 VAL 141 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 2pyjA1 VAL 141 HG23 0.01 0.01 -0.09 -0.04 0.95 0.85 2pyjA1 LEU 142 H 0.04 0.11 0.06 -0.55 8.37 8.03 2pyjA1 LEU 142 HA 0.02 0.07 0.63 -0.75 4.35 4.32 2pyjA1 LEU 142 HB2 0.16 -0.03 0.01 -0.04 1.64 1.75 2pyjA1 LEU 142 HB3 0.02 0.10 -0.05 -0.04 1.64 1.67 2pyjA1 LEU 142 HG -0.02 -0.05 -0.06 -0.04 1.64 1.47 2pyjA1 LEU 142 HD13 -0.16 0.00 -0.17 -0.04 0.93 0.56 2pyjA1 LEU 142 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.75 2pyjA1 LYS 143 H 0.05 0.10 0.16 -0.55 8.42 8.17 2pyjA1 LYS 143 HA 0.05 0.07 0.61 -0.75 4.32 4.30 2pyjA1 LYS 143 HB2 0.04 -0.02 0.13 -0.04 1.87 1.98 2pyjA1 LYS 143 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2pyjA1 LYS 143 HG2 0.02 0.02 0.02 -0.04 1.46 1.49 2pyjA1 LYS 143 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 2pyjA1 LYS 143 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 2pyjA1 LYS 143 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2pyjA1 LYS 143 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2pyjA1 LYS 143 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2pyjA1 GLY 144 H 0.03 0.09 0.14 -0.55 8.43 8.15 2pyjA1 GLY 144 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 2pyjA1 GLY 144 HA3 0.12 0.15 0.59 -0.51 4.01 4.36 2pyjA1 ASP 145 H -0.18 0.24 0.15 -0.55 8.40 8.06 2pyjA1 ASP 145 HA -0.67 0.16 0.83 -0.75 4.63 4.19 2pyjA1 ASP 145 HB2 -0.15 -0.01 -0.07 -0.04 2.71 2.44 2pyjA1 ASP 145 HB3 -0.17 0.06 0.05 -0.04 2.70 2.60 2pyjA1 ILE 146 H -0.47 0.13 0.11 -0.55 8.25 7.47 2pyjA1 ILE 146 HA -0.16 0.05 0.62 -0.75 4.18 3.94 2pyjA1 ILE 146 HB -0.51 -0.01 0.09 -0.04 1.89 1.42 2pyjA1 ILE 146 HG12 0.19 -0.03 0.03 -0.04 1.49 1.64 2pyjA1 ILE 146 HG13 -0.10 -0.02 -0.00 -0.04 1.21 1.05 2pyjA1 ILE 146 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.52 2pyjA1 ILE 146 HD13 0.12 0.03 -0.02 -0.04 0.88 0.96 2pyjA1 ASP 147 H -0.14 0.15 0.13 -0.55 8.40 7.99 2pyjA1 ASP 147 HA -0.16 0.10 0.71 -0.75 4.63 4.52 2pyjA1 ASP 147 HB2 -0.09 0.08 0.10 -0.04 2.71 2.76 2pyjA1 ASP 147 HB3 -0.10 0.01 0.21 -0.04 2.70 2.79 2pyjA1 TYR 148 H 0.03 0.24 0.15 -0.55 8.29 8.16 2pyjA1 TYR 148 HA 0.14 0.16 0.44 -0.75 4.56 4.53 2pyjA1 TYR 148 HB2 0.18 -0.01 0.09 -0.04 3.06 3.28 2pyjA1 TYR 148 HB3 0.15 0.06 0.09 -0.04 2.98 3.24 2pyjA1 TYR 148 HD2 0.16 0.05 0.05 -0.04 7.15 7.37 2pyjA1 TYR 148 HE2 0.04 -0.04 0.04 -0.04 6.85 6.85 2pyjA1 HIS 149 H 0.24 0.00 -0.19 -0.55 8.41 7.91 2pyjA1 HIS 149 HA 0.03 0.14 0.47 -0.75 4.63 4.52 2pyjA1 HIS 149 HB2 -0.00 -0.03 0.00 -0.04 3.26 3.19 2pyjA1 HIS 149 HB3 -0.00 0.04 0.07 -0.04 3.20 3.26 2pyjA1 HIS 149 HD2 0.11 -0.15 -0.12 -0.04 6.97 6.76 2pyjA1 HIS 149 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2pyjA1 LYS 150 H -0.02 0.16 -0.52 -0.55 8.42 7.48 2pyjA1 LYS 150 HA -0.07 0.01 0.41 -0.75 4.32 3.91 2pyjA1 LYS 150 HB2 -0.12 -0.10 0.05 -0.04 1.87 1.65 2pyjA1 LYS 150 HB3 -0.28 0.09 0.04 -0.04 1.79 1.59 2pyjA1 LYS 150 HG2 -0.31 0.29 -0.23 -0.04 1.46 1.17 2pyjA1 LYS 150 HG3 -0.13 -0.06 0.04 -0.04 1.46 1.27 2pyjA1 LYS 150 HD2 -0.12 -0.08 0.02 -0.04 1.69 1.48 2pyjA1 LYS 150 HD3 -0.33 -0.03 -0.02 -0.04 1.68 1.26 2pyjA1 LYS 150 HE2 -0.22 0.11 0.01 -0.04 2.99 2.85 2pyjA1 LYS 150 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.92 2pyjA1 GLU 151 H -0.10 0.08 0.17 -0.55 8.60 8.20 2pyjA1 GLU 151 HA -0.14 0.06 0.59 -0.75 4.29 4.06 2pyjA1 GLU 151 HB2 -0.08 -0.00 0.01 -0.04 2.09 1.98 2pyjA1 GLU 151 HB3 -0.06 0.02 0.10 -0.04 1.99 2.01 2pyjA1 GLU 151 HG2 -0.07 -0.03 0.15 -0.04 2.34 2.35 2pyjA1 GLU 151 HG3 -0.08 0.01 0.04 -0.04 2.34 2.27 2pyjA1 ARG 152 H -0.21 0.16 0.04 -0.55 8.46 7.90 2pyjA1 ARG 152 HA -0.43 0.15 0.74 -0.75 4.34 4.05 2pyjA1 ARG 152 HB2 -0.73 -0.01 0.02 -0.04 1.90 1.15 2pyjA1 ARG 152 HB3 -0.73 0.01 -0.00 -0.04 1.80 1.04 2pyjA1 ARG 152 HG2 -2.38 0.00 -0.04 -0.04 1.67 -0.79 2pyjA1 ARG 152 HG3 -0.98 0.08 -0.58 -0.04 1.67 0.15 2pyjA1 ARG 152 HD2 -2.62 -0.03 -0.12 -0.04 3.22 0.41 2pyjA1 ARG 152 HD3 -1.97 -0.08 -0.10 -0.04 3.22 1.02 2pyjA1 PRO 153 HA 0.02 0.05 0.51 -0.51 4.44 4.51 2pyjA1 PRO 153 HB2 0.05 0.14 -0.06 -0.04 2.28 2.37 2pyjA1 PRO 153 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2pyjA1 PRO 153 HG2 0.04 0.06 0.02 -0.04 2.03 2.10 2pyjA1 PRO 153 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 2pyjA1 PRO 153 HD2 0.10 0.08 0.13 -0.04 3.68 3.95 2pyjA1 PRO 153 HD3 -0.06 0.18 -0.05 -0.04 3.65 3.67 2pyjA1 VAL 154 H 0.06 0.09 0.16 -0.55 8.24 8.00 2pyjA1 VAL 154 HA 0.12 0.05 0.49 -0.75 4.13 4.04 2pyjA1 VAL 154 HB 0.06 -0.01 0.13 -0.04 2.12 2.27 2pyjA1 VAL 154 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 2pyjA1 VAL 154 HG23 0.07 0.01 0.10 -0.04 0.95 1.09 2pyjA1 GLY 155 H 0.14 0.17 0.24 -0.55 8.43 8.42 2pyjA1 GLY 155 HA2 0.10 -0.03 0.34 -0.51 4.01 3.91 2pyjA1 GLY 155 HA3 0.08 0.09 0.59 -0.51 4.01 4.26 2pyjA1 TYR 156 H 0.21 0.50 -0.15 -0.55 8.29 8.31 2pyjA1 TYR 156 HA 0.01 -0.05 0.35 -0.75 4.56 4.12 2pyjA1 TYR 156 HB2 -0.05 0.02 0.05 -0.04 3.06 3.03 2pyjA1 TYR 156 HB3 0.02 -0.02 0.03 -0.04 2.98 2.97 2pyjA1 TYR 156 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.00 2pyjA1 TYR 156 HE2 -0.11 -0.10 -0.08 -0.04 6.85 6.52 2pyjA1 LYS 157 H -0.46 0.08 0.18 -0.55 8.42 7.67 2pyjA1 LYS 157 HA -0.16 0.10 0.69 -0.75 4.32 4.20 2pyjA1 LYS 157 HB2 -0.24 -0.05 0.12 -0.04 1.87 1.66 2pyjA1 LYS 157 HB3 -0.14 0.03 0.01 -0.04 1.79 1.65 2pyjA1 LYS 157 HG2 -0.09 0.04 0.08 -0.04 1.46 1.45 2pyjA1 LYS 157 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.35 2pyjA1 LYS 157 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 2pyjA1 LYS 157 HD3 -0.04 0.09 -0.13 -0.04 1.68 1.57 2pyjA1 LYS 157 HE2 -0.01 0.07 0.04 -0.04 2.99 3.04 2pyjA1 LYS 157 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 2pyjA1 ILE 158 H -0.04 0.13 0.14 -0.55 8.25 7.94 2pyjA1 ILE 158 HA 0.18 0.00 0.42 -0.75 4.18 4.03 2pyjA1 ILE 158 HB 0.12 -0.00 0.09 -0.04 1.89 2.05 2pyjA1 ILE 158 HG12 0.52 -0.03 -0.05 -0.04 1.49 1.88 2pyjA1 ILE 158 HG13 0.29 0.12 0.02 -0.04 1.21 1.59 2pyjA1 ILE 158 HG23 0.24 0.02 -0.17 -0.04 0.93 0.97 2pyjA1 ILE 158 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2pyjA1 THR 159 H 0.14 0.06 0.20 -0.55 8.28 8.13 2pyjA1 THR 159 HA -0.01 0.23 0.50 -0.75 4.39 4.35 2pyjA1 THR 159 HB 0.04 0.02 0.18 -0.04 4.32 4.52 2pyjA1 THR 159 HG23 0.06 0.06 0.10 -0.04 1.22 1.40 2pyjA1 PRO 160 HA -0.04 0.13 0.55 -0.51 4.44 4.57 2pyjA1 PRO 160 HB2 -0.04 0.01 0.04 -0.04 2.28 2.26 2pyjA1 PRO 160 HB3 -0.07 0.08 0.10 -0.04 2.02 2.08 2pyjA1 PRO 160 HG2 -0.04 0.08 0.10 -0.04 2.03 2.12 2pyjA1 PRO 160 HG3 -0.07 0.10 0.10 -0.04 2.03 2.12 2pyjA1 PRO 160 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 2pyjA1 PRO 160 HD3 -0.03 0.22 0.22 -0.04 3.65 4.01 2pyjA1 GLU 161 H 0.02 0.13 -0.17 -0.55 8.60 8.04 2pyjA1 GLU 161 HA -0.13 0.14 0.37 -0.75 4.29 3.92 2pyjA1 GLU 161 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2pyjA1 GLU 161 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.98 2pyjA1 GLU 161 HG2 -0.14 0.01 -0.09 -0.04 2.34 2.07 2pyjA1 GLU 161 HG3 -0.13 0.03 0.00 -0.04 2.34 2.21 2pyjA1 GLU 162 H 0.14 0.06 -0.18 -0.55 8.60 8.07 2pyjA1 GLU 162 HA 0.34 0.04 0.40 -0.75 4.29 4.33 2pyjA1 GLU 162 HB2 0.28 0.01 0.11 -0.04 2.09 2.44 2pyjA1 GLU 162 HB3 0.41 0.05 -0.06 -0.04 1.99 2.35 2pyjA1 GLU 162 HG2 0.40 0.01 0.02 -0.04 2.34 2.73 2pyjA1 GLU 162 HG3 0.23 -0.04 0.03 -0.04 2.34 2.53 2pyjA1 TYR 163 H 0.21 0.57 -0.28 -0.55 8.29 8.24 2pyjA1 TYR 163 HA 0.00 -0.00 0.37 -0.75 4.56 4.17 2pyjA1 TYR 163 HB2 -0.00 0.12 0.02 -0.04 3.06 3.16 2pyjA1 TYR 163 HB3 -0.02 0.14 0.12 -0.04 2.98 3.18 2pyjA1 TYR 163 HD2 -0.03 0.02 -0.18 -0.04 7.15 6.92 2pyjA1 TYR 163 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 2pyjA1 ALA 164 H 0.10 0.52 -0.21 -0.55 8.40 8.26 2pyjA1 ALA 164 HA 0.03 0.01 0.36 -0.75 4.34 3.99 2pyjA1 ALA 164 HB3 -0.13 0.04 0.08 -0.04 1.41 1.35 2pyjA1 TYR 165 H -0.05 0.45 -0.26 -0.55 8.29 7.89 2pyjA1 TYR 165 HA -0.03 0.04 0.45 -0.75 4.56 4.26 2pyjA1 TYR 165 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 2pyjA1 TYR 165 HB3 -0.01 -0.08 -0.05 -0.04 2.98 2.81 2pyjA1 TYR 165 HD2 0.00 -0.07 -0.17 -0.04 7.15 6.87 2pyjA1 TYR 165 HE2 -0.01 0.06 -0.37 -0.04 6.85 6.49 2pyjA1 ILE 166 H 0.04 0.64 -0.08 -0.55 8.25 8.30 2pyjA1 ILE 166 HA -0.05 -0.03 0.37 -0.75 4.18 3.72 2pyjA1 ILE 166 HB -0.20 0.13 0.10 -0.04 1.89 1.88 2pyjA1 ILE 166 HG12 -0.15 -0.07 -0.13 -0.04 1.49 1.10 2pyjA1 ILE 166 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 2pyjA1 ILE 166 HG23 -0.19 -0.01 -0.25 -0.04 0.93 0.44 2pyjA1 ILE 166 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.49 2pyjA1 LYS 167 H -0.17 0.63 -0.15 -0.55 8.42 8.18 2pyjA1 LYS 167 HA -0.22 0.00 0.31 -0.75 4.32 3.66 2pyjA1 LYS 167 HB2 -0.30 0.05 0.05 -0.04 1.87 1.63 2pyjA1 LYS 167 HB3 -0.15 0.08 0.07 -0.04 1.79 1.74 2pyjA1 LYS 167 HG2 -0.33 -0.02 -0.18 -0.04 1.46 0.90 2pyjA1 LYS 167 HG3 -0.56 -0.01 -0.02 -0.04 1.46 0.82 2pyjA1 LYS 167 HD2 -0.12 -0.01 -0.06 -0.04 1.69 1.45 2pyjA1 LYS 167 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.44 2pyjA1 LYS 167 HE2 -0.39 -0.02 -0.07 -0.04 2.99 2.47 2pyjA1 LYS 167 HE3 -1.30 0.05 -0.05 -0.04 2.99 1.64 2pyjA1 ASN 168 H -0.08 0.59 -0.18 -0.55 8.53 8.32 2pyjA1 ASN 168 HA -0.11 0.03 0.47 -0.75 4.76 4.39 2pyjA1 ASN 168 HB2 -0.04 0.12 0.14 -0.04 2.88 3.06 2pyjA1 ASN 168 HB3 0.02 0.07 0.18 -0.04 2.79 3.03 2pyjA1 ASN 168 HD21 -0.04 0.39 -0.10 -0.04 7.03 7.24 2pyjA1 ASN 168 HD22 -0.08 -0.04 0.04 -0.04 7.74 7.62 2pyjA1 ASP 169 H -0.03 0.64 -0.08 -0.55 8.40 8.38 2pyjA1 ASP 169 HA -0.07 -0.04 0.40 -0.75 4.63 4.17 2pyjA1 ASP 169 HB2 -0.05 0.15 0.17 -0.04 2.71 2.94 2pyjA1 ASP 169 HB3 -0.05 -0.09 0.00 -0.04 2.70 2.52 2pyjA1 ILE 170 H -0.11 0.62 -0.15 -0.55 8.25 8.06 2pyjA1 ILE 170 HA -0.11 -0.01 0.38 -0.75 4.18 3.68 2pyjA1 ILE 170 HB -0.07 0.05 -0.17 -0.04 1.89 1.66 2pyjA1 ILE 170 HG12 -0.15 0.15 0.08 -0.04 1.49 1.53 2pyjA1 ILE 170 HG13 -0.14 0.05 -0.19 -0.04 1.21 0.89 2pyjA1 ILE 170 HG23 -0.11 0.01 -0.24 -0.04 0.93 0.55 2pyjA1 ILE 170 HD13 -0.09 -0.05 -0.30 -0.04 0.88 0.40 2pyjA1 GLN 171 H -0.17 0.48 -0.30 -0.55 8.47 7.93 2pyjA1 GLN 171 HA -0.29 0.02 0.49 -0.75 4.36 3.83 2pyjA1 GLN 171 HB2 -0.30 0.09 0.09 -0.04 2.15 1.99 2pyjA1 GLN 171 HB3 -0.21 0.08 0.16 -0.04 2.02 2.01 2pyjA1 GLN 171 HG2 -0.29 -0.01 -0.12 -0.04 2.40 1.94 2pyjA1 GLN 171 HG3 -0.82 -0.05 0.04 -0.04 2.39 1.52 2pyjA1 GLN 171 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.83 2pyjA1 GLN 171 HE22 -0.12 -0.01 -0.03 -0.04 7.69 7.50 2pyjA1 ILE 172 H -0.14 0.71 0.02 -0.55 8.25 8.28 2pyjA1 ILE 172 HA -0.13 0.04 0.42 -0.75 4.18 3.76 2pyjA1 ILE 172 HB -0.13 0.05 0.16 -0.04 1.89 1.93 2pyjA1 ILE 172 HG12 -0.07 0.02 -0.01 -0.04 1.49 1.39 2pyjA1 ILE 172 HG13 -0.09 0.13 0.10 -0.04 1.21 1.31 2pyjA1 ILE 172 HG23 -0.14 0.01 -0.16 -0.04 0.93 0.60 2pyjA1 ILE 172 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 2pyjA1 ILE 173 H -0.17 0.43 -0.19 -0.55 8.25 7.77 2pyjA1 ILE 173 HA -0.27 0.02 0.42 -0.75 4.18 3.59 2pyjA1 ILE 173 HB -0.15 0.13 0.12 -0.04 1.89 1.95 2pyjA1 ILE 173 HG12 -0.27 0.13 0.10 -0.04 1.49 1.40 2pyjA1 ILE 173 HG13 -0.32 -0.08 0.04 -0.04 1.21 0.81 2pyjA1 ILE 173 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.66 2pyjA1 ILE 173 HD13 -0.61 -0.01 -0.02 -0.04 0.88 0.19 2pyjA1 ALA 174 H -0.14 0.52 -0.18 -0.55 8.40 8.05 2pyjA1 ALA 174 HA -0.10 -0.06 0.43 -0.75 4.34 3.86 2pyjA1 ALA 174 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 2pyjA1 GLU 175 H -0.12 0.69 -0.15 -0.55 8.60 8.47 2pyjA1 GLU 175 HA 0.02 0.03 0.44 -0.75 4.29 4.03 2pyjA1 GLU 175 HB2 -0.09 0.10 0.17 -0.04 2.09 2.23 2pyjA1 GLU 175 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2pyjA1 GLU 175 HG2 0.15 -0.03 0.04 -0.04 2.34 2.45 2pyjA1 GLU 175 HG3 -0.06 0.04 0.07 -0.04 2.34 2.34 2pyjA1 ALA 176 H -0.24 0.57 -0.06 -0.55 8.40 8.13 2pyjA1 ALA 176 HA -0.30 0.07 0.53 -0.75 4.34 3.89 2pyjA1 ALA 176 HB3 -0.73 -0.00 0.05 -0.04 1.41 0.69 2pyjA1 LEU 177 H -0.32 0.71 -0.05 -0.55 8.37 8.17 2pyjA1 LEU 177 HA -0.53 0.01 0.47 -0.75 4.35 3.55 2pyjA1 LEU 177 HB2 -0.43 0.14 0.15 -0.04 1.64 1.45 2pyjA1 LEU 177 HB3 -1.11 -0.03 -0.04 -0.04 1.64 0.41 2pyjA1 LEU 177 HG -0.32 0.06 0.05 -0.04 1.64 1.38 2pyjA1 LEU 177 HD13 -0.49 -0.04 -0.09 -0.04 0.93 0.27 2pyjA1 LEU 177 HD23 -0.37 -0.02 -0.01 -0.04 0.89 0.45 2pyjA1 LEU 178 H -0.24 0.53 -0.20 -0.55 8.37 7.90 2pyjA1 LEU 178 HA -0.08 -0.02 0.42 -0.75 4.35 3.92 2pyjA1 LEU 178 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 2pyjA1 LEU 178 HB3 -0.02 0.11 0.13 -0.04 1.64 1.81 2pyjA1 LEU 178 HG 0.04 -0.03 -0.11 -0.04 1.64 1.50 2pyjA1 LEU 178 HD13 0.13 -0.03 -0.01 -0.04 0.93 0.98 2pyjA1 LEU 178 HD23 0.00 0.05 0.02 -0.04 0.89 0.92 2pyjA1 ILE 179 H -0.06 0.50 -0.16 -0.55 8.25 7.98 2pyjA1 ILE 179 HA 0.05 0.04 0.47 -0.75 4.18 3.98 2pyjA1 ILE 179 HB 0.13 0.11 0.22 -0.04 1.89 2.32 2pyjA1 ILE 179 HG12 0.09 -0.04 0.06 -0.04 1.49 1.56 2pyjA1 ILE 179 HG13 0.05 0.04 0.10 -0.04 1.21 1.37 2pyjA1 ILE 179 HG23 0.19 -0.02 -0.11 -0.04 0.93 0.96 2pyjA1 ILE 179 HD13 0.19 -0.02 -0.03 -0.04 0.88 0.98 2pyjA1 GLN 180 H -0.07 0.44 -0.23 -0.55 8.47 8.07 2pyjA1 GLN 180 HA 0.12 0.00 0.45 -0.75 4.36 4.18 2pyjA1 GLN 180 HB2 -0.14 0.00 0.15 -0.04 2.15 2.12 2pyjA1 GLN 180 HB3 0.10 0.00 0.07 -0.04 2.02 2.15 2pyjA1 GLN 180 HG2 0.06 0.27 0.08 -0.04 2.40 2.78 2pyjA1 GLN 180 HG3 0.06 0.00 -0.02 -0.04 2.39 2.39 2pyjA1 GLN 180 HE21 0.24 -0.03 -0.02 -0.04 6.97 7.13 2pyjA1 GLN 180 HE22 0.20 0.00 -0.00 -0.04 7.69 7.84 2pyjA1 PHE 181 H -0.15 0.71 -0.00 -0.55 8.34 8.34 2pyjA1 PHE 181 HA 0.03 0.02 0.19 -0.75 4.62 4.10 2pyjA1 PHE 181 HB2 0.00 0.06 0.15 -0.04 3.15 3.32 2pyjA1 PHE 181 HB3 0.01 -0.04 -0.04 -0.04 3.06 2.94 2pyjA1 PHE 181 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 2pyjA1 PHE 181 HE2 -0.09 -0.02 -0.09 -0.04 7.38 7.14 2pyjA1 PHE 181 HZ -0.45 -0.07 -0.10 -0.04 7.32 6.66 2pyjA1 LYS 182 H 0.14 0.62 -0.23 -0.55 8.42 8.40 2pyjA1 LYS 182 HA 0.09 0.03 0.38 -0.75 4.32 4.08 2pyjA1 LYS 182 HB2 0.07 0.13 0.11 -0.04 1.87 2.14 2pyjA1 LYS 182 HB3 0.06 -0.04 0.07 -0.04 1.79 1.84 2pyjA1 LYS 182 HG2 0.07 -0.05 0.01 -0.04 1.46 1.45 2pyjA1 LYS 182 HG3 0.09 0.10 0.04 -0.04 1.46 1.65 2pyjA1 LYS 182 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 2pyjA1 LYS 182 HD3 0.04 -0.05 -0.00 -0.04 1.68 1.63 2pyjA1 LYS 182 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 2pyjA1 LYS 182 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 2pyjA1 GLN 183 H 0.12 0.26 -0.45 -0.55 8.47 7.85 2pyjA1 GLN 183 HA 0.07 0.11 0.73 -0.75 4.36 4.51 2pyjA1 GLN 183 HB2 0.14 0.05 0.14 -0.04 2.15 2.43 2pyjA1 GLN 183 HB3 0.11 -0.06 0.13 -0.04 2.02 2.16 2pyjA1 GLN 183 HG2 0.06 -0.03 0.02 -0.04 2.40 2.41 2pyjA1 GLN 183 HG3 0.09 0.36 0.10 -0.04 2.39 2.90 2pyjA1 GLN 183 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 2pyjA1 GLN 183 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2pyjA1 GLY 184 H 0.13 0.49 -0.39 -0.55 8.43 8.11 2pyjA1 GLY 184 HA2 0.09 0.03 0.28 -0.51 4.01 3.91 2pyjA1 GLY 184 HA3 0.10 0.10 0.62 -0.51 4.01 4.32 2pyjA1 LEU 185 H 0.18 0.48 -0.16 -0.55 8.37 8.33 2pyjA1 LEU 185 HA 0.17 0.04 0.67 -0.75 4.35 4.48 2pyjA1 LEU 185 HB2 0.18 -0.02 0.11 -0.04 1.64 1.87 2pyjA1 LEU 185 HB3 0.18 -0.06 0.05 -0.04 1.64 1.77 2pyjA1 LEU 185 HG 0.22 0.08 -0.15 -0.04 1.64 1.75 2pyjA1 LEU 185 HD13 0.28 -0.02 -0.00 -0.04 0.93 1.15 2pyjA1 LEU 185 HD23 0.33 0.00 -0.10 -0.04 0.89 1.08 2pyjA1 ASP 186 H 0.12 0.31 -0.08 -0.55 8.40 8.20 2pyjA1 ASP 186 HA 0.23 0.20 0.61 -0.75 4.63 4.91 2pyjA1 ASP 186 HB2 -0.15 -0.03 0.06 -0.04 2.71 2.55 2pyjA1 ASP 186 HB3 -0.04 0.04 -0.10 -0.04 2.70 2.56 2pyjA1 ARG 187 H 0.10 0.03 -0.10 -0.55 8.46 7.93 2pyjA1 ARG 187 HA 0.01 0.14 0.45 -0.75 4.34 4.19 2pyjA1 ARG 187 HB2 0.07 0.03 -0.08 -0.04 1.90 1.88 2pyjA1 ARG 187 HB3 0.03 -0.10 0.04 -0.04 1.80 1.73 2pyjA1 ARG 187 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.64 2pyjA1 ARG 187 HG3 0.06 0.07 -0.26 -0.04 1.67 1.50 2pyjA1 ARG 187 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2pyjA1 ARG 187 HD3 0.03 0.06 -0.05 -0.04 3.22 3.21 2pyjA1 MET 188 H 0.00 0.11 0.11 -0.55 8.47 8.14 2pyjA1 MET 188 HA -0.01 0.16 0.22 -0.75 4.52 4.14 2pyjA1 MET 188 HB2 -0.16 0.01 0.12 -0.04 2.15 2.08 2pyjA1 MET 188 HB3 -0.15 0.03 0.09 -0.04 2.03 1.96 2pyjA1 MET 188 HG2 0.07 -0.04 -0.00 -0.04 2.63 2.61 2pyjA1 MET 188 HG3 0.17 -0.02 -0.26 -0.04 2.56 2.40 2pyjA1 MET 188 HE3 0.15 0.01 -0.04 -0.04 2.10 2.18 2pyjA1 THR 189 H 0.08 0.04 -0.28 -0.55 8.28 7.58 2pyjA1 THR 189 HA 0.12 0.24 0.55 -0.75 4.39 4.54 2pyjA1 THR 189 HB 0.13 0.06 0.11 -0.04 4.32 4.58 2pyjA1 THR 189 HG23 0.26 0.02 -0.19 -0.04 1.22 1.27 2pyjA1 ALA 190 H 0.06 0.71 0.23 -0.55 8.40 8.86 2pyjA1 ALA 190 HA 0.04 0.11 0.53 -0.75 4.34 4.27 2pyjA1 ALA 190 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 2pyjA1 GLY 191 H 0.04 0.16 -0.06 -0.55 8.43 8.02 2pyjA1 GLY 191 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 2pyjA1 GLY 191 HA3 0.02 0.08 0.24 -0.51 4.01 3.85 2pyjA1 SER 192 H 0.04 0.05 -0.38 -0.55 8.46 7.63 2pyjA1 SER 192 HA 0.01 0.11 0.46 -0.75 4.49 4.32 2pyjA1 SER 192 HB2 0.03 -0.00 0.04 -0.04 3.95 3.98 2pyjA1 SER 192 HB3 0.05 -0.01 0.05 -0.04 3.93 3.97 2pyjA1 ASP 193 H 0.06 0.48 -0.14 -0.55 8.40 8.25 2pyjA1 ASP 193 HA 0.10 0.01 0.52 -0.75 4.63 4.51 2pyjA1 ASP 193 HB2 0.08 0.15 0.17 -0.04 2.71 3.07 2pyjA1 ASP 193 HB3 0.15 0.03 0.00 -0.04 2.70 2.84 2pyjA1 SER 194 H 0.06 0.42 -0.27 -0.55 8.46 8.13 2pyjA1 SER 194 HA 0.25 0.03 0.40 -0.75 4.49 4.41 2pyjA1 SER 194 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 2pyjA1 SER 194 HB3 0.04 0.11 0.12 -0.04 3.93 4.15 2pyjA1 LEU 195 H 0.04 0.50 -0.02 -0.55 8.37 8.35 2pyjA1 LEU 195 HA 0.07 0.04 0.43 -0.75 4.35 4.13 2pyjA1 LEU 195 HB2 -0.03 0.03 0.11 -0.04 1.64 1.70 2pyjA1 LEU 195 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 2pyjA1 LEU 195 HG -0.17 -0.02 -0.18 -0.04 1.64 1.23 2pyjA1 LEU 195 HD13 -0.13 -0.00 -0.01 -0.04 0.93 0.75 2pyjA1 LEU 195 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.64 2pyjA1 LYS 196 H 0.06 0.47 -0.16 -0.55 8.42 8.23 2pyjA1 LYS 196 HA 0.00 0.01 0.45 -0.75 4.32 4.03 2pyjA1 LYS 196 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 2pyjA1 LYS 196 HB3 0.09 0.07 0.17 -0.04 1.79 2.08 2pyjA1 LYS 196 HG2 0.07 0.02 -0.20 -0.04 1.46 1.31 2pyjA1 LYS 196 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2pyjA1 LYS 196 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 2pyjA1 LYS 196 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 2pyjA1 LYS 196 HE2 0.06 0.05 -0.01 -0.04 2.99 3.05 2pyjA1 LYS 196 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2pyjA1 GLY 197 H 0.21 0.66 -0.11 -0.55 8.43 8.65 2pyjA1 GLY 197 HA2 0.24 0.00 0.45 -0.51 4.01 4.20 2pyjA1 GLY 197 HA3 0.43 0.11 0.32 -0.51 4.01 4.36 2pyjA1 PHE 198 H 0.34 0.54 -0.16 -0.55 8.34 8.50 2pyjA1 PHE 198 HA 0.28 -0.01 0.57 -0.75 4.62 4.71 2pyjA1 PHE 198 HB2 -0.53 -0.01 0.11 -0.04 3.15 2.68 2pyjA1 PHE 198 HB3 0.00 0.13 0.17 -0.04 3.06 3.32 2pyjA1 PHE 198 HD2 0.28 -0.02 -0.02 -0.04 7.28 7.48 2pyjA1 PHE 198 HE2 0.47 0.05 0.02 -0.04 7.38 7.87 2pyjA1 PHE 198 HZ 0.11 0.07 -0.05 -0.04 7.32 7.41 2pyjA1 LYS 199 H 0.11 0.58 -0.10 -0.55 8.42 8.46 2pyjA1 LYS 199 HA -0.12 0.02 0.38 -0.75 4.32 3.85 2pyjA1 LYS 199 HB2 -0.06 0.13 0.16 -0.04 1.87 2.06 2pyjA1 LYS 199 HB3 -0.10 -0.13 -0.05 -0.04 1.79 1.46 2pyjA1 LYS 199 HG2 -0.50 -0.04 -0.02 -0.04 1.46 0.86 2pyjA1 LYS 199 HG3 -0.19 0.20 0.05 -0.04 1.46 1.48 2pyjA1 LYS 199 HD2 -0.26 -0.03 -0.08 -0.04 1.69 1.29 2pyjA1 LYS 199 HD3 -0.35 -0.07 -0.02 -0.04 1.68 1.20 2pyjA1 LYS 199 HE2 -2.22 0.02 -0.05 -0.04 2.99 0.70 2pyjA1 LYS 199 HE3 -0.80 -0.00 -0.07 -0.04 2.99 2.07 2pyjA1 ASP 200 H 0.06 0.60 -0.15 -0.55 8.40 8.36 2pyjA1 ASP 200 HA 0.02 -0.05 0.46 -0.75 4.63 4.31 2pyjA1 ASP 200 HB2 0.11 0.17 0.17 -0.04 2.71 3.13 2pyjA1 ASP 200 HB3 0.06 -0.03 0.01 -0.04 2.70 2.70 2pyjA1 ILE 201 H 0.06 0.36 -0.28 -0.55 8.25 7.84 2pyjA1 ILE 201 HA 0.04 0.04 0.44 -0.75 4.18 3.94 2pyjA1 ILE 201 HB 0.07 0.12 0.20 -0.04 1.89 2.24 2pyjA1 ILE 201 HG12 0.12 -0.04 0.00 -0.04 1.49 1.53 2pyjA1 ILE 201 HG13 0.20 0.20 0.10 -0.04 1.21 1.66 2pyjA1 ILE 201 HG23 0.09 -0.05 -0.13 -0.04 0.93 0.80 2pyjA1 ILE 201 HD13 0.39 -0.05 -0.09 -0.04 0.88 1.09 2pyjA1 ILE 202 H -0.24 0.48 0.01 -0.55 8.25 7.96 2pyjA1 ILE 202 HA -0.08 0.12 0.63 -0.75 4.18 4.08 2pyjA1 ILE 202 HB -0.13 -0.06 0.13 -0.04 1.89 1.79 2pyjA1 ILE 202 HG12 -0.66 0.11 0.00 -0.04 1.49 0.90 2pyjA1 ILE 202 HG13 -0.08 0.18 -0.17 -0.04 1.21 1.09 2pyjA1 ILE 202 HG23 -0.28 0.02 0.03 -0.04 0.93 0.66 2pyjA1 ILE 202 HD13 0.11 -0.03 -0.09 -0.04 0.88 0.83 2pyjA1 THR 203 H -0.06 0.32 -0.43 -0.55 8.28 7.56 2pyjA1 THR 203 HA -0.01 0.11 0.39 -0.75 4.39 4.13 2pyjA1 THR 203 HB -0.01 -0.16 0.17 -0.04 4.32 4.27 2pyjA1 THR 203 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.03 2pyjA1 THR 204 H 0.00 0.17 0.15 -0.55 8.28 8.06 2pyjA1 THR 204 HA 0.05 0.11 0.43 -0.75 4.39 4.23 2pyjA1 THR 204 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 2pyjA1 THR 204 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 2pyjA1 LYS 205 H 0.02 0.09 -0.07 -0.55 8.42 7.90 2pyjA1 LYS 205 HA 0.03 0.08 0.40 -0.75 4.32 4.09 2pyjA1 LYS 205 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 2pyjA1 LYS 205 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 2pyjA1 LYS 205 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.29 2pyjA1 LYS 205 HG3 0.01 0.00 0.04 -0.04 1.46 1.46 2pyjA1 LYS 205 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2pyjA1 LYS 205 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2pyjA1 LYS 205 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2pyjA1 LYS 205 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2pyjA1 LYS 206 H 0.01 0.16 -0.29 -0.55 8.42 7.75 2pyjA1 LYS 206 HA -0.05 0.03 0.47 -0.75 4.32 4.01 2pyjA1 LYS 206 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 2pyjA1 LYS 206 HB3 -0.04 0.26 0.05 -0.04 1.79 2.02 2pyjA1 LYS 206 HG2 -0.11 0.06 0.04 -0.04 1.46 1.41 2pyjA1 LYS 206 HG3 -0.16 -0.07 -0.05 -0.04 1.46 1.14 2pyjA1 LYS 206 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.51 2pyjA1 LYS 206 HD3 -0.09 -0.06 0.05 -0.04 1.68 1.54 2pyjA1 LYS 206 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 2pyjA1 LYS 206 HE3 -0.08 0.05 0.04 -0.04 2.99 2.95 2pyjA1 PHE 207 H 0.16 0.47 -0.17 -0.55 8.34 8.26 2pyjA1 PHE 207 HA 0.13 0.01 0.36 -0.75 4.62 4.37 2pyjA1 PHE 207 HB2 0.05 0.06 0.07 -0.04 3.15 3.29 2pyjA1 PHE 207 HB3 0.06 0.05 0.12 -0.04 3.06 3.25 2pyjA1 PHE 207 HD2 0.24 0.02 -0.21 -0.04 7.28 7.29 2pyjA1 PHE 207 HE2 0.12 0.03 -0.06 -0.04 7.38 7.42 2pyjA1 PHE 207 HZ -0.59 -0.04 -0.08 -0.04 7.32 6.56 2pyjA1 LYS 208 H 0.20 0.52 -0.21 -0.55 8.42 8.38 2pyjA1 LYS 208 HA 0.20 0.08 0.27 -0.75 4.32 4.12 2pyjA1 LYS 208 HB2 0.07 0.10 0.12 -0.04 1.87 2.13 2pyjA1 LYS 208 HB3 0.07 -0.06 -0.02 -0.04 1.79 1.74 2pyjA1 LYS 208 HG2 0.13 -0.02 0.03 -0.04 1.46 1.56 2pyjA1 LYS 208 HG3 0.15 0.11 0.06 -0.04 1.46 1.74 2pyjA1 LYS 208 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.68 2pyjA1 LYS 208 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.63 2pyjA1 LYS 208 HE2 0.05 0.06 -0.36 -0.04 2.99 2.71 2pyjA1 LYS 208 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2pyjA1 LYS 209 H -0.01 0.32 -0.28 -0.55 8.42 7.89 2pyjA1 LYS 209 HA -0.01 0.02 0.51 -0.75 4.32 4.07 2pyjA1 LYS 209 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 2pyjA1 LYS 209 HB3 -0.09 0.06 0.16 -0.04 1.79 1.88 2pyjA1 LYS 209 HG2 -0.04 0.00 -0.09 -0.04 1.46 1.29 2pyjA1 LYS 209 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2pyjA1 LYS 209 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.57 2pyjA1 LYS 209 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 2pyjA1 LYS 209 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2pyjA1 LYS 209 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2pyjA1 VAL 210 H -0.24 0.66 0.01 -0.55 8.24 8.12 2pyjA1 VAL 210 HA -0.25 -0.00 0.46 -0.75 4.13 3.58 2pyjA1 VAL 210 HB -0.84 0.08 0.06 -0.04 2.12 1.39 2pyjA1 VAL 210 HG13 -1.12 -0.02 -0.04 -0.04 0.97 -0.26 2pyjA1 VAL 210 HG23 -0.36 -0.00 0.02 -0.04 0.95 0.57 2pyjA1 PHE 211 H -0.35 0.65 -0.15 -0.55 8.34 7.95 2pyjA1 PHE 211 HA -0.79 0.09 0.91 -0.75 4.62 4.08 2pyjA1 PHE 211 HB2 -1.01 0.05 0.14 -0.04 3.15 2.30 2pyjA1 PHE 211 HB3 -0.41 -0.01 0.05 -0.04 3.06 2.65 2pyjA1 PHE 211 HD2 -1.21 0.01 0.02 -0.04 7.28 6.07 2pyjA1 PHE 211 HE2 0.07 0.06 -0.02 -0.04 7.38 7.45 2pyjA1 PHE 211 HZ -0.37 -0.05 -0.08 -0.04 7.32 6.79 2pyjA1 PRO 212 HA 0.11 0.13 0.41 -0.51 4.44 4.58 2pyjA1 PRO 212 HB2 0.12 -0.02 -0.12 -0.04 2.28 2.22 2pyjA1 PRO 212 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 2pyjA1 PRO 212 HG2 0.24 0.01 -0.26 -0.04 2.03 1.98 2pyjA1 PRO 212 HG3 0.10 -0.08 -0.11 -0.04 2.03 1.90 2pyjA1 PRO 212 HD2 -0.04 0.09 -0.02 -0.04 3.68 3.67 2pyjA1 PRO 212 HD3 -0.05 0.25 -0.40 -0.04 3.65 3.41 2pyjA1 THR 213 H 0.12 0.07 0.17 -0.55 8.28 8.09 2pyjA1 THR 213 HA 0.15 0.24 0.61 -0.75 4.39 4.64 2pyjA1 THR 213 HB 0.08 -0.11 0.19 -0.04 4.32 4.43 2pyjA1 THR 213 HG23 0.06 0.05 0.00 -0.04 1.22 1.29 2pyjA1 LEU 214 H 0.12 0.20 0.17 -0.55 8.37 8.32 2pyjA1 LEU 214 HA 0.08 0.07 0.64 -0.75 4.35 4.38 2pyjA1 LEU 214 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 2pyjA1 LEU 214 HB3 0.03 -0.13 0.06 -0.04 1.64 1.56 2pyjA1 LEU 214 HG 0.12 0.13 0.03 -0.04 1.64 1.88 2pyjA1 LEU 214 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.86 2pyjA1 LEU 214 HD23 0.18 0.03 -0.09 -0.04 0.89 0.96 2pyjA1 SER 215 H 0.03 0.11 0.17 -0.55 8.46 8.22 2pyjA1 SER 215 HA 0.01 0.15 0.51 -0.75 4.49 4.41 2pyjA1 SER 215 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2pyjA1 SER 215 HB3 0.01 0.15 0.18 -0.04 3.93 4.23 2pyjA1 LEU 216 H -0.01 0.19 0.18 -0.55 8.37 8.18 2pyjA1 LEU 216 HA -0.03 0.16 0.48 -0.75 4.35 4.20 2pyjA1 LEU 216 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.69 2pyjA1 LEU 216 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 2pyjA1 LEU 216 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2pyjA1 LEU 216 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2pyjA1 LEU 216 HD23 -0.02 0.04 0.02 -0.04 0.89 0.89 2pyjA1 GLY 217 H -0.03 0.09 -0.09 -0.55 8.43 7.86 2pyjA1 GLY 217 HA2 -0.06 0.11 0.42 -0.51 4.01 3.97 2pyjA1 GLY 217 HA3 -0.03 0.07 0.25 -0.51 4.01 3.79 2pyjA1 LEU 218 H -0.04 0.05 -0.31 -0.55 8.37 7.52 2pyjA1 LEU 218 HA -0.07 0.10 0.50 -0.75 4.35 4.13 2pyjA1 LEU 218 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 2pyjA1 LEU 218 HB3 -0.01 0.08 0.02 -0.04 1.64 1.69 2pyjA1 LEU 218 HG -0.00 0.01 -0.02 -0.04 1.64 1.58 2pyjA1 LEU 218 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 2pyjA1 LEU 218 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 2pyjA1 ASP 219 H -0.06 0.70 -0.10 -0.55 8.40 8.40 2pyjA1 ASP 219 HA -0.09 -0.00 0.41 -0.75 4.63 4.20 2pyjA1 ASP 219 HB2 -0.04 0.11 0.05 -0.04 2.71 2.78 2pyjA1 ASP 219 HB3 -0.07 0.07 0.13 -0.04 2.70 2.78 2pyjA1 LYS 220 H -0.17 0.47 -0.31 -0.55 8.42 7.85 2pyjA1 LYS 220 HA -0.31 0.02 0.39 -0.75 4.32 3.67 2pyjA1 LYS 220 HB2 -0.17 0.09 0.12 -0.04 1.87 1.87 2pyjA1 LYS 220 HB3 -0.27 0.11 0.08 -0.04 1.79 1.67 2pyjA1 LYS 220 HG2 -0.53 0.00 -0.10 -0.04 1.46 0.79 2pyjA1 LYS 220 HG3 -0.20 -0.02 0.03 -0.04 1.46 1.22 2pyjA1 LYS 220 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 2pyjA1 LYS 220 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.54 2pyjA1 LYS 220 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2pyjA1 LYS 220 HE3 0.06 0.02 -0.02 -0.04 2.99 3.00 2pyjA1 GLU 221 H -0.36 0.31 -0.29 -0.55 8.60 7.72 2pyjA1 GLU 221 HA -1.15 0.04 0.46 -0.75 4.29 2.88 2pyjA1 GLU 221 HB2 -0.26 0.08 0.15 -0.04 2.09 2.02 2pyjA1 GLU 221 HB3 -0.22 0.11 0.14 -0.04 1.99 1.99 2pyjA1 GLU 221 HG2 -0.42 -0.02 -0.17 -0.04 2.34 1.69 2pyjA1 GLU 221 HG3 -0.75 -0.02 -0.00 -0.04 2.34 1.52 2pyjA1 VAL 222 H -0.21 0.59 -0.07 -0.55 8.24 7.99 2pyjA1 VAL 222 HA -0.00 -0.01 0.37 -0.75 4.13 3.73 2pyjA1 VAL 222 HB -0.10 0.15 0.12 -0.04 2.12 2.25 2pyjA1 VAL 222 HG13 -0.06 -0.03 -0.27 -0.04 0.97 0.57 2pyjA1 VAL 222 HG23 0.12 0.03 -0.02 -0.04 0.95 1.05 2pyjA1 ARG 223 H -0.28 0.43 -0.35 -0.55 8.46 7.71 2pyjA1 ARG 223 HA -0.00 -0.01 0.30 -0.75 4.34 3.87 2pyjA1 ARG 223 HB2 -0.14 0.10 0.11 -0.04 1.90 1.94 2pyjA1 ARG 223 HB3 -0.21 0.08 0.08 -0.04 1.80 1.71 2pyjA1 ARG 223 HG2 0.08 0.02 0.05 -0.04 1.67 1.78 2pyjA1 ARG 223 HG3 0.11 -0.02 0.07 -0.04 1.67 1.78 2pyjA1 ARG 223 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2pyjA1 ARG 223 HD3 0.05 -0.03 0.02 -0.04 3.22 3.22 2pyjA1 TYR 224 H -0.53 0.36 -0.30 -0.55 8.29 7.26 2pyjA1 TYR 224 HA -0.13 0.02 0.53 -0.75 4.56 4.22 2pyjA1 TYR 224 HB2 -0.84 0.16 0.09 -0.04 3.06 2.42 2pyjA1 TYR 224 HB3 -0.44 -0.09 0.07 -0.04 2.98 2.49 2pyjA1 TYR 224 HD2 -1.38 -0.01 0.06 -0.04 7.15 5.79 2pyjA1 TYR 224 HE2 -0.34 -0.06 -0.03 -0.04 6.85 6.39 2pyjA1 ALA 225 H 0.04 0.41 -0.37 -0.55 8.40 7.93 2pyjA1 ALA 225 HA 0.14 0.32 0.64 -0.75 4.34 4.69 2pyjA1 ALA 225 HB3 0.10 -0.05 -0.06 -0.04 1.41 1.35 2pyjA1 TYR 226 H 0.14 0.47 -0.41 -0.55 8.29 7.94 2pyjA1 TYR 226 HA -0.03 -0.00 0.64 -0.75 4.56 4.41 2pyjA1 TYR 226 HB2 -0.03 -0.07 0.02 -0.04 3.06 2.95 2pyjA1 TYR 226 HB3 -0.02 0.17 0.22 -0.04 2.98 3.31 2pyjA1 TYR 226 HD2 0.02 0.00 -0.06 -0.04 7.15 7.07 2pyjA1 TYR 226 HE2 0.14 0.03 -0.05 -0.04 6.85 6.92 2pyjA1 ARG 227 H 0.01 0.23 0.29 -0.55 8.46 8.43 2pyjA1 ARG 227 HA -0.18 0.14 0.77 -0.75 4.34 4.32 2pyjA1 ARG 227 HB2 -0.02 0.01 0.01 -0.04 1.90 1.85 2pyjA1 ARG 227 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.74 2pyjA1 ARG 227 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 2pyjA1 ARG 227 HG3 -0.00 0.05 -0.57 -0.04 1.67 1.11 2pyjA1 ARG 227 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 2pyjA1 ARG 227 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2pyjA1 GLY 228 H -0.03 0.12 0.05 -0.55 8.43 8.02 2pyjA1 GLY 228 HA2 0.07 0.19 0.76 -0.51 4.01 4.51 2pyjA1 GLY 228 HA3 0.04 -0.06 0.35 -0.51 4.01 3.83 2pyjA1 GLY 229 H 0.13 0.07 0.12 -0.55 8.43 8.20 2pyjA1 GLY 229 HA2 0.22 0.11 0.33 -0.51 4.01 4.15 2pyjA1 GLY 229 HA3 0.17 -0.03 0.25 -0.51 4.01 3.89 2pyjA1 PHE 230 H 0.28 0.19 0.18 -0.55 8.34 8.43 2pyjA1 PHE 230 HA 0.14 0.18 0.68 -0.75 4.62 4.86 2pyjA1 PHE 230 HB2 -0.01 0.08 0.13 -0.04 3.15 3.30 2pyjA1 PHE 230 HB3 0.01 -0.04 0.19 -0.04 3.06 3.18 2pyjA1 PHE 230 HD2 -0.16 -0.02 -0.08 -0.04 7.28 6.97 2pyjA1 PHE 230 HE2 -0.65 0.07 -0.09 -0.04 7.38 6.66 2pyjA1 PHE 230 HZ -1.35 0.05 -0.12 -0.04 7.32 5.86 2pyjA1 THR 231 H -0.02 0.36 0.09 -0.55 8.28 8.17 2pyjA1 THR 231 HA -0.23 0.24 0.89 -0.75 4.39 4.54 2pyjA1 THR 231 HB 0.07 0.06 0.15 -0.04 4.32 4.56 2pyjA1 THR 231 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2pyjA1 TRP 232 H -0.49 0.64 0.30 -0.55 7.97 7.87 2pyjA1 TRP 232 HA -0.18 0.11 0.90 -0.75 4.62 4.69 2pyjA1 TRP 232 HB2 -1.33 0.07 -0.33 -0.04 3.23 1.60 2pyjA1 TRP 232 HB3 -1.11 -0.04 -0.11 -0.04 3.23 1.93 2pyjA1 TRP 232 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.15 2pyjA1 TRP 232 HE1 0.11 -0.01 -0.03 -0.04 10.20 10.22 2pyjA1 TRP 232 HE3 0.01 -0.10 -0.20 -0.04 7.59 7.25 2pyjA1 TRP 232 HZ2 0.11 -0.02 -0.03 -0.04 7.44 7.46 2pyjA1 TRP 232 HZ3 0.07 -0.00 -0.27 -0.04 7.13 6.89 2pyjA1 TRP 232 HH2 0.06 0.09 -0.11 -0.04 7.19 7.19 2pyjA1 LEU 233 H -0.40 0.20 0.14 -0.55 8.37 7.77 2pyjA1 LEU 233 HA -0.40 0.21 1.01 -0.75 4.35 4.42 2pyjA1 LEU 233 HB2 0.10 -0.08 -0.16 -0.04 1.64 1.46 2pyjA1 LEU 233 HB3 -0.13 -0.05 0.02 -0.04 1.64 1.44 2pyjA1 LEU 233 HG -0.17 0.11 -0.42 -0.04 1.64 1.12 2pyjA1 LEU 233 HD13 -0.20 0.06 -0.11 -0.04 0.93 0.64 2pyjA1 LEU 233 HD23 0.00 0.00 -0.30 -0.04 0.89 0.55 2pyjA1 ASN 234 H -0.85 0.78 0.23 -0.55 8.53 8.15 2pyjA1 ASN 234 HA -0.75 0.02 0.55 -0.75 4.76 3.82 2pyjA1 ASN 234 HB2 -0.46 0.09 0.02 -0.04 2.88 2.49 2pyjA1 ASN 234 HB3 0.02 -0.03 0.23 -0.04 2.79 2.97 2pyjA1 ASN 234 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 2pyjA1 ASN 234 HD22 0.19 0.60 0.11 -0.04 7.74 8.60 2pyjA1 ASP 235 H -0.05 0.19 0.24 -0.55 8.40 8.24 2pyjA1 ASP 235 HA -0.05 0.07 0.44 -0.75 4.63 4.33 2pyjA1 ASP 235 HB2 0.05 -0.03 0.15 -0.04 2.71 2.85 2pyjA1 ASP 235 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 2pyjA1 ARG 236 H -0.09 0.06 -0.26 -0.55 8.46 7.61 2pyjA1 ARG 236 HA -0.18 0.06 0.40 -0.75 4.34 3.86 2pyjA1 ARG 236 HB2 -0.18 -0.05 0.08 -0.04 1.90 1.71 2pyjA1 ARG 236 HB3 -0.50 0.08 -0.04 -0.04 1.80 1.29 2pyjA1 ARG 236 HG2 -0.68 0.03 -0.04 -0.04 1.67 0.94 2pyjA1 ARG 236 HG3 -0.26 -0.03 0.08 -0.04 1.67 1.42 2pyjA1 ARG 236 HD2 -0.19 -0.03 0.01 -0.04 3.22 2.97 2pyjA1 ARG 236 HD3 -0.17 -0.04 0.01 -0.04 3.22 2.99 2pyjA1 PHE 237 H -0.04 0.38 -0.35 -0.55 8.34 7.77 2pyjA1 PHE 237 HA -0.03 0.18 0.81 -0.75 4.62 4.82 2pyjA1 PHE 237 HB2 -0.19 0.08 0.06 -0.04 3.15 3.06 2pyjA1 PHE 237 HB3 -0.09 -0.08 0.07 -0.04 3.06 2.91 2pyjA1 PHE 237 HD2 -0.07 0.01 0.02 -0.04 7.28 7.19 2pyjA1 PHE 237 HE2 -0.03 0.06 -0.13 -0.04 7.38 7.24 2pyjA1 PHE 237 HZ -0.02 0.03 -0.07 -0.04 7.32 7.22 2pyjA1 LYS 238 H -0.01 0.17 -0.11 -0.55 8.42 7.91 2pyjA1 LYS 238 HA 0.03 0.01 0.41 -0.75 4.32 4.02 2pyjA1 LYS 238 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.80 2pyjA1 LYS 238 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 2pyjA1 LYS 238 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 2pyjA1 LYS 238 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.35 2pyjA1 LYS 238 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 2pyjA1 LYS 238 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2pyjA1 LYS 238 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 2pyjA1 LYS 238 HE3 0.00 0.03 0.06 -0.04 2.99 3.04 2pyjA1 GLU 239 H 0.05 0.69 0.46 -0.55 8.60 9.26 2pyjA1 GLU 239 HA 0.05 -0.04 0.29 -0.75 4.29 3.83 2pyjA1 GLU 239 HB2 0.01 -0.04 0.21 -0.04 2.09 2.23 2pyjA1 GLU 239 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.05 2pyjA1 GLU 239 HG2 0.01 -0.04 -0.85 -0.04 2.34 1.43 2pyjA1 GLU 239 HG3 0.01 0.02 -0.07 -0.04 2.34 2.27 2pyjA1 LYS 240 H 0.12 0.34 -0.29 -0.55 8.42 8.04 2pyjA1 LYS 240 HA 0.08 0.10 0.85 -0.75 4.32 4.59 2pyjA1 LYS 240 HB2 0.12 0.12 -0.09 -0.04 1.87 1.98 2pyjA1 LYS 240 HB3 0.15 -0.04 -0.17 -0.04 1.79 1.69 2pyjA1 LYS 240 HG2 0.04 -0.03 0.02 -0.04 1.46 1.45 2pyjA1 LYS 240 HG3 0.05 -0.08 0.08 -0.04 1.46 1.47 2pyjA1 LYS 240 HD2 0.02 0.09 -0.18 -0.04 1.69 1.57 2pyjA1 LYS 240 HD3 -0.01 0.11 -0.13 -0.04 1.68 1.61 2pyjA1 LYS 240 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 2pyjA1 LYS 240 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 2pyjA1 GLU 241 H 0.10 0.12 0.14 -0.55 8.60 8.42 2pyjA1 GLU 241 HA 0.19 0.19 0.96 -0.75 4.29 4.88 2pyjA1 GLU 241 HB2 0.14 -0.01 0.10 -0.04 2.09 2.29 2pyjA1 GLU 241 HB3 0.10 -0.05 0.17 -0.04 1.99 2.16 2pyjA1 GLU 241 HG2 0.10 0.05 -0.24 -0.04 2.34 2.20 2pyjA1 GLU 241 HG3 0.22 0.04 0.05 -0.04 2.34 2.62 2pyjA1 ILE 242 H 0.19 0.70 0.39 -0.55 8.25 8.98 2pyjA1 ILE 242 HA 0.18 0.08 0.69 -0.75 4.18 4.38 2pyjA1 ILE 242 HB 0.20 -0.06 0.04 -0.04 1.89 2.03 2pyjA1 ILE 242 HG12 0.30 0.00 -0.08 -0.04 1.49 1.66 2pyjA1 ILE 242 HG13 0.24 0.07 -0.26 -0.04 1.21 1.22 2pyjA1 ILE 242 HG23 0.23 0.05 -0.17 -0.04 0.93 1.00 2pyjA1 ILE 242 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.83 2pyjA1 GLY 243 H 0.15 0.08 0.12 -0.55 8.43 8.23 2pyjA1 GLY 243 HA2 0.10 0.16 0.77 -0.51 4.01 4.53 2pyjA1 GLY 243 HA3 0.10 -0.09 0.47 -0.51 4.01 3.98 2pyjA1 GLU 244 H 0.08 -0.01 0.19 -0.55 8.60 8.31 2pyjA1 GLU 244 HA 0.07 0.34 0.43 -0.75 4.29 4.38 2pyjA1 GLU 244 HB2 0.02 -0.13 0.15 -0.04 2.09 2.09 2pyjA1 GLU 244 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 2pyjA1 GLU 244 HG2 0.17 0.09 0.18 -0.04 2.34 2.73 2pyjA1 GLU 244 HG3 0.08 -0.04 0.17 -0.04 2.34 2.52 2pyjA1 GLY 245 H -0.50 0.49 0.32 -0.55 8.43 8.19 2pyjA1 GLY 245 HA2 -0.31 0.20 0.38 -0.51 4.01 3.78 2pyjA1 GLY 245 HA3 -0.76 0.07 0.43 -0.51 4.01 3.24 2pyjA1 MET 246 H -0.30 0.65 0.37 -0.55 8.47 8.64 2pyjA1 MET 246 HA -0.29 0.07 0.85 -0.75 4.52 4.39 2pyjA1 MET 246 HB2 -0.34 -0.02 0.02 -0.04 2.15 1.77 2pyjA1 MET 246 HB3 -0.11 0.01 0.17 -0.04 2.03 2.06 2pyjA1 MET 246 HG2 -0.14 0.15 -0.17 -0.04 2.63 2.42 2pyjA1 MET 246 HG3 -0.05 -0.02 -0.06 -0.04 2.56 2.39 2pyjA1 MET 246 HE3 -0.34 0.01 -0.12 -0.04 2.10 1.61 2pyjA1 VAL 247 H -0.13 0.63 0.37 -0.55 8.24 8.56 2pyjA1 VAL 247 HA -0.08 0.36 1.18 -0.75 4.13 4.84 2pyjA1 VAL 247 HB -0.08 -0.10 0.06 -0.04 2.12 1.96 2pyjA1 VAL 247 HG13 -0.26 0.00 -0.17 -0.04 0.97 0.50 2pyjA1 VAL 247 HG23 -0.11 -0.00 -0.23 -0.04 0.95 0.56 2pyjA1 PHE 248 H 0.25 0.58 0.38 -0.55 8.34 8.99 2pyjA1 PHE 248 HA 0.23 0.29 1.04 -0.75 4.62 5.43 2pyjA1 PHE 248 HB2 0.06 -0.04 0.09 -0.04 3.15 3.21 2pyjA1 PHE 248 HB3 0.41 0.01 -0.10 -0.04 3.06 3.33 2pyjA1 PHE 248 HD2 0.05 0.04 -0.30 -0.04 7.28 7.03 2pyjA1 PHE 248 HE2 -0.14 0.03 -0.14 -0.04 7.38 7.09 2pyjA1 PHE 248 HZ -0.34 -0.01 -0.13 -0.04 7.32 6.79 2pyjA1 ASP 249 H 0.40 0.66 0.28 -0.55 8.40 9.19 2pyjA1 ASP 249 HA 0.29 0.23 1.04 -0.75 4.63 5.43 2pyjA1 ASP 249 HB2 0.16 -0.07 -0.17 -0.04 2.71 2.59 2pyjA1 ASP 249 HB3 0.13 0.01 0.05 -0.04 2.70 2.84 2pyjA1 VAL 250 H -0.23 0.58 0.29 -0.55 8.24 8.34 2pyjA1 VAL 250 HA -0.43 0.22 0.48 -0.75 4.13 3.65 2pyjA1 VAL 250 HB -0.33 -0.17 0.10 -0.04 2.12 1.69 2pyjA1 VAL 250 HG13 -0.30 0.04 -0.31 -0.04 0.97 0.36 2pyjA1 VAL 250 HG23 -1.62 0.04 -0.05 -0.04 0.95 -0.72 2pyjA1 ASN 251 H -0.07 0.74 0.23 -0.55 8.53 8.88 2pyjA1 ASN 251 HA -0.01 0.02 0.64 -0.75 4.76 4.66 2pyjA1 ASN 251 HB2 0.01 0.07 0.03 -0.04 2.88 2.95 2pyjA1 ASN 251 HB3 0.00 0.07 -0.17 -0.04 2.79 2.65 2pyjA1 ASN 251 HD21 0.09 0.41 -0.40 -0.04 7.03 7.08 2pyjA1 ASN 251 HD22 0.06 0.25 -0.38 -0.04 7.74 7.63 2pyjA1 SER 252 H -0.01 0.18 0.13 -0.55 8.46 8.22 2pyjA1 SER 252 HA -0.01 -0.02 0.34 -0.75 4.49 4.04 2pyjA1 SER 252 HB2 0.00 0.11 -0.14 -0.04 3.95 3.88 2pyjA1 SER 252 HB3 0.03 -0.08 0.10 -0.04 3.93 3.93 2pyjA1 LEU 253 H -0.03 0.15 -0.06 -0.55 8.37 7.89 2pyjA1 LEU 253 HA -0.04 0.16 0.14 -0.75 4.35 3.86 2pyjA1 LEU 253 HB2 -0.07 0.06 0.06 -0.04 1.64 1.64 2pyjA1 LEU 253 HB3 0.10 -0.07 0.09 -0.04 1.64 1.71 2pyjA1 LEU 253 HG 0.15 -0.04 -0.26 -0.04 1.64 1.44 2pyjA1 LEU 253 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 2pyjA1 LEU 253 HD23 0.13 0.00 0.05 -0.04 0.89 1.04 2pyjA1 TYR 254 H 0.17 0.07 -0.04 -0.55 8.29 7.95 2pyjA1 TYR 254 HA -0.08 0.11 0.42 -0.75 4.56 4.26 2pyjA1 TYR 254 HB2 -0.12 0.01 0.07 -0.04 3.06 2.98 2pyjA1 TYR 254 HB3 -0.28 0.02 -0.03 -0.04 2.98 2.65 2pyjA1 TYR 254 HD2 -0.70 -0.06 -0.07 -0.04 7.15 6.28 2pyjA1 TYR 254 HE2 -0.13 0.04 -0.05 -0.04 6.85 6.66 2pyjA1 PRO 255 HA 0.02 0.04 0.51 -0.51 4.44 4.51 2pyjA1 PRO 255 HB2 0.07 0.14 -0.06 -0.04 2.28 2.39 2pyjA1 PRO 255 HB3 0.11 0.02 0.03 -0.04 2.02 2.14 2pyjA1 PRO 255 HG2 0.06 0.03 -0.05 -0.04 2.03 2.03 2pyjA1 PRO 255 HG3 0.08 0.08 -0.18 -0.04 2.03 1.97 2pyjA1 PRO 255 HD2 0.05 -0.01 -0.46 -0.04 3.68 3.22 2pyjA1 PRO 255 HD3 0.08 0.04 -0.02 -0.04 3.65 3.71 2pyjA1 ALA 256 H 0.04 0.50 -0.30 -0.55 8.40 8.10 2pyjA1 ALA 256 HA 0.06 0.02 0.50 -0.75 4.34 4.16 2pyjA1 ALA 256 HB3 -0.00 0.06 0.08 -0.04 1.41 1.50 2pyjA1 GLN 257 H 0.03 0.44 -0.05 -0.55 8.47 8.34 2pyjA1 GLN 257 HA -0.05 0.03 0.54 -0.75 4.36 4.14 2pyjA1 GLN 257 HB2 -0.02 0.10 0.23 -0.04 2.15 2.42 2pyjA1 GLN 257 HB3 0.05 -0.04 0.07 -0.04 2.02 2.07 2pyjA1 GLN 257 HG2 0.02 0.19 0.07 -0.04 2.40 2.64 2pyjA1 GLN 257 HG3 0.06 -0.05 -0.10 -0.04 2.39 2.25 2pyjA1 GLN 257 HE21 0.02 0.02 -0.09 -0.04 6.97 6.89 2pyjA1 GLN 257 HE22 0.02 0.13 -0.02 -0.04 7.69 7.77 2pyjA1 MET 258 H 0.00 0.54 -0.03 -0.55 8.47 8.43 2pyjA1 MET 258 HA 0.06 0.05 0.41 -0.75 4.52 4.29 2pyjA1 MET 258 HB2 -0.06 0.11 0.14 -0.04 2.15 2.30 2pyjA1 MET 258 HB3 -0.37 -0.08 -0.01 -0.04 2.03 1.54 2pyjA1 MET 258 HG2 -0.41 -0.01 0.01 -0.04 2.63 2.18 2pyjA1 MET 258 HG3 -0.14 0.14 0.06 -0.04 2.56 2.57 2pyjA1 MET 258 HE3 -1.36 -0.01 -0.09 -0.04 2.10 0.59 2pyjA1 TYR 259 H 0.20 0.31 -0.53 -0.55 8.29 7.71 2pyjA1 TYR 259 HA 0.13 -0.08 0.40 -0.75 4.56 4.25 2pyjA1 TYR 259 HB2 0.07 0.15 0.12 -0.04 3.06 3.36 2pyjA1 TYR 259 HB3 0.04 0.15 0.06 -0.04 2.98 3.18 2pyjA1 TYR 259 HD2 0.09 0.02 -0.12 -0.04 7.15 7.09 2pyjA1 TYR 259 HE2 0.08 0.01 -0.01 -0.04 6.85 6.89 2pyjA1 SER 260 H 0.06 0.25 -0.18 -0.55 8.46 8.04 2pyjA1 SER 260 HA -0.02 0.13 0.99 -0.75 4.49 4.84 2pyjA1 SER 260 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 2pyjA1 SER 260 HB3 0.20 -0.03 -0.20 -0.04 3.93 3.86 2pyjA1 ARG 261 H -0.13 0.57 0.19 -0.55 8.46 8.54 2pyjA1 ARG 261 HA -0.53 0.10 0.72 -0.75 4.34 3.88 2pyjA1 ARG 261 HB2 -0.43 0.10 0.04 -0.04 1.90 1.57 2pyjA1 ARG 261 HB3 -1.85 -0.02 0.05 -0.04 1.80 -0.05 2pyjA1 ARG 261 HG2 -0.32 -0.01 0.09 -0.04 1.67 1.39 2pyjA1 ARG 261 HG3 -0.45 -0.07 0.05 -0.04 1.67 1.17 2pyjA1 ARG 261 HD2 -2.07 -0.03 0.04 -0.04 3.22 1.12 2pyjA1 ARG 261 HD3 -0.61 0.04 -0.09 -0.04 3.22 2.52 2pyjA1 LEU 262 H -0.39 0.08 0.12 -0.55 8.37 7.63 2pyjA1 LEU 262 HA 0.01 0.09 0.35 -0.75 4.35 4.04 2pyjA1 LEU 262 HB2 0.05 -0.00 0.06 -0.04 1.64 1.71 2pyjA1 LEU 262 HB3 0.28 -0.05 0.11 -0.04 1.64 1.95 2pyjA1 LEU 262 HG 0.11 0.01 -0.29 -0.04 1.64 1.42 2pyjA1 LEU 262 HD13 0.07 0.02 -0.23 -0.04 0.93 0.74 2pyjA1 LEU 262 HD23 0.19 -0.00 -0.11 -0.04 0.89 0.93 2pyjA1 LEU 263 H 0.07 0.67 0.38 -0.55 8.37 8.94 2pyjA1 LEU 263 HA 0.08 0.13 0.92 -0.75 4.35 4.73 2pyjA1 LEU 263 HB2 0.14 0.01 0.09 -0.04 1.64 1.84 2pyjA1 LEU 263 HB3 0.17 0.02 0.04 -0.04 1.64 1.82 2pyjA1 LEU 263 HG 0.09 0.12 -0.57 -0.04 1.64 1.24 2pyjA1 LEU 263 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.99 2pyjA1 LEU 263 HD23 0.33 0.01 -0.19 -0.04 0.89 1.00 2pyjA1 PRO 264 HA -0.03 0.34 0.59 -0.51 4.44 4.83 2pyjA1 PRO 264 HB2 -0.17 0.07 -0.10 -0.04 2.28 2.04 2pyjA1 PRO 264 HB3 -0.58 -0.04 -0.01 -0.04 2.02 1.35 2pyjA1 PRO 264 HG2 0.07 -0.04 -0.26 -0.04 2.03 1.76 2pyjA1 PRO 264 HG3 -0.36 0.03 -0.14 -0.04 2.03 1.53 2pyjA1 PRO 264 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 2pyjA1 PRO 264 HD3 -0.49 0.09 0.17 -0.04 3.65 3.37 2pyjA1 TYR 265 H -0.10 0.57 0.23 -0.55 8.29 8.44 2pyjA1 TYR 265 HA -0.07 0.10 0.46 -0.75 4.56 4.29 2pyjA1 TYR 265 HB2 -0.45 0.17 0.24 -0.04 3.06 2.97 2pyjA1 TYR 265 HB3 -0.16 0.01 -0.10 -0.04 2.98 2.69 2pyjA1 TYR 265 HD2 -0.14 0.06 -0.18 -0.04 7.15 6.85 2pyjA1 TYR 265 HE2 -0.11 0.03 -0.24 -0.04 6.85 6.49 2pyjA1 GLY 266 H -0.10 0.79 0.33 -0.55 8.43 8.90 2pyjA1 GLY 266 HA2 0.05 0.13 0.37 -0.51 4.01 4.05 2pyjA1 GLY 266 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.85 2pyjA1 GLU 267 H 0.08 0.08 0.20 -0.55 8.60 8.41 2pyjA1 GLU 267 HA 0.17 0.11 0.56 -0.75 4.29 4.38 2pyjA1 GLU 267 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 2pyjA1 GLU 267 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 2pyjA1 GLU 267 HG2 0.04 -0.07 0.03 -0.04 2.34 2.31 2pyjA1 GLU 267 HG3 0.04 0.21 0.01 -0.04 2.34 2.55 2pyjA1 PRO 268 HA -0.24 0.25 0.70 -0.51 4.44 4.64 2pyjA1 PRO 268 HB2 -0.43 -0.05 -0.07 -0.04 2.28 1.70 2pyjA1 PRO 268 HB3 -1.38 0.01 -0.02 -0.04 2.02 0.60 2pyjA1 PRO 268 HG2 -0.07 -0.06 0.02 -0.04 2.03 1.89 2pyjA1 PRO 268 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.99 2pyjA1 PRO 268 HD2 0.07 -0.00 0.23 -0.04 3.68 3.93 2pyjA1 PRO 268 HD3 0.19 0.25 0.22 -0.04 3.65 4.28 2pyjA1 ILE 269 H -0.16 0.60 0.37 -0.55 8.25 8.51 2pyjA1 ILE 269 HA -0.09 0.13 0.97 -0.75 4.18 4.43 2pyjA1 ILE 269 HB -0.32 -0.03 0.13 -0.04 1.89 1.63 2pyjA1 ILE 269 HG12 -0.16 0.04 -0.01 -0.04 1.49 1.32 2pyjA1 ILE 269 HG13 -0.36 0.06 -0.08 -0.04 1.21 0.78 2pyjA1 ILE 269 HG23 -0.11 0.01 -0.10 -0.04 0.93 0.69 2pyjA1 ILE 269 HD13 -0.55 -0.01 -0.01 -0.04 0.88 0.26 2pyjA1 VAL 270 H -0.04 0.13 0.14 -0.55 8.24 7.92 2pyjA1 VAL 270 HA -0.08 0.23 0.84 -0.75 4.13 4.36 2pyjA1 VAL 270 HB -0.01 -0.04 0.14 -0.04 2.12 2.16 2pyjA1 VAL 270 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.85 2pyjA1 VAL 270 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.91 2pyjA1 PHE 271 H -0.39 0.52 0.30 -0.55 8.34 8.23 2pyjA1 PHE 271 HA -0.01 0.12 0.71 -0.75 4.62 4.68 2pyjA1 PHE 271 HB2 -0.02 0.08 -0.01 -0.04 3.15 3.16 2pyjA1 PHE 271 HB3 -0.03 0.02 -0.12 -0.04 3.06 2.89 2pyjA1 PHE 271 HD2 0.05 0.15 -0.52 -0.04 7.28 6.92 2pyjA1 PHE 271 HE2 0.18 0.09 -0.45 -0.04 7.38 7.16 2pyjA1 PHE 271 HZ 0.27 0.00 -0.21 -0.04 7.32 7.34 2pyjA1 GLU 272 H 0.16 0.15 0.12 -0.55 8.60 8.49 2pyjA1 GLU 272 HA 0.04 0.15 1.03 -0.75 4.29 4.76 2pyjA1 GLU 272 HB2 0.06 -0.03 0.07 -0.04 2.09 2.15 2pyjA1 GLU 272 HB3 0.05 0.06 0.13 -0.04 1.99 2.19 2pyjA1 GLU 272 HG2 0.04 -0.05 -0.08 -0.04 2.34 2.20 2pyjA1 GLU 272 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2pyjA1 GLY 273 H 0.08 0.73 0.16 -0.55 8.43 8.85 2pyjA1 GLY 273 HA2 0.11 0.32 0.11 -0.51 4.01 4.03 2pyjA1 GLY 273 HA3 0.10 -0.02 0.38 -0.51 4.01 3.96 2pyjA1 LYS 274 H 0.04 0.10 0.07 -0.55 8.42 8.07 2pyjA1 LYS 274 HA 0.08 -0.00 0.36 -0.75 4.32 4.00 2pyjA1 LYS 274 HB2 -0.26 -0.05 0.07 -0.04 1.87 1.59 2pyjA1 LYS 274 HB3 -0.20 0.02 0.00 -0.04 1.79 1.57 2pyjA1 LYS 274 HG2 -0.36 0.21 -0.12 -0.04 1.46 1.15 2pyjA1 LYS 274 HG3 -1.22 -0.06 -0.02 -0.04 1.46 0.13 2pyjA1 LYS 274 HD2 -0.67 -0.04 -0.02 -0.04 1.69 0.93 2pyjA1 LYS 274 HD3 -0.31 0.00 -0.04 -0.04 1.68 1.29 2pyjA1 LYS 274 HE2 -0.90 -0.02 -0.05 -0.04 2.99 1.98 2pyjA1 LYS 274 HE3 -0.26 -0.02 -0.03 -0.04 2.99 2.64 2pyjA1 TYR 275 H 0.08 0.07 -0.00 -0.55 8.29 7.88 2pyjA1 TYR 275 HA -1.32 0.04 0.32 -0.75 4.56 2.86 2pyjA1 TYR 275 HB2 -0.80 0.01 -0.08 -0.04 3.06 2.15 2pyjA1 TYR 275 HB3 -0.58 -0.05 -0.03 -0.04 2.98 2.28 2pyjA1 TYR 275 HD2 -0.59 -0.04 -0.23 -0.04 7.15 6.24 2pyjA1 TYR 275 HE2 0.12 0.01 -0.13 -0.04 6.85 6.82 2pyjA1 VAL 276 H -0.91 0.18 0.09 -0.55 8.24 7.04 2pyjA1 VAL 276 HA -0.37 0.11 0.80 -0.75 4.13 3.92 2pyjA1 VAL 276 HB -0.39 -0.02 0.07 -0.04 2.12 1.74 2pyjA1 VAL 276 HG13 -0.18 0.03 -0.09 -0.04 0.97 0.69 2pyjA1 VAL 276 HG23 -0.21 0.04 -0.07 -0.04 0.95 0.67 2pyjA1 TRP 277 H -0.08 0.11 0.03 -0.55 7.97 7.48 2pyjA1 TRP 277 HA -0.25 0.04 0.21 -0.75 4.62 3.87 2pyjA1 TRP 277 HB2 -0.02 0.03 0.05 -0.04 3.23 3.25 2pyjA1 TRP 277 HB3 -0.10 -0.02 0.09 -0.04 3.23 3.15 2pyjA1 TRP 277 HD1 -0.03 -0.01 -0.10 -0.04 7.22 7.04 2pyjA1 TRP 277 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.09 2pyjA1 TRP 277 HE3 0.31 0.01 -0.06 -0.04 7.59 7.81 2pyjA1 TRP 277 HZ2 0.05 -0.01 -0.04 -0.04 7.44 7.41 2pyjA1 TRP 277 HZ3 0.16 0.19 0.04 -0.04 7.13 7.48 2pyjA1 TRP 277 HH2 0.09 0.03 -0.02 -0.04 7.19 7.25 2pyjA1 ASP 278 H -0.61 0.29 0.03 -0.55 8.40 7.56 2pyjA1 ASP 278 HA -0.55 0.10 0.74 -0.75 4.63 4.16 2pyjA1 ASP 278 HB2 -0.33 0.17 -0.04 -0.04 2.71 2.47 2pyjA1 ASP 278 HB3 -0.15 0.20 0.16 -0.04 2.70 2.87 2pyjA1 GLU 279 H -0.71 0.19 0.01 -0.55 8.60 7.55 2pyjA1 GLU 279 HA -0.98 0.10 0.27 -0.75 4.29 2.93 2pyjA1 GLU 279 HB2 0.08 0.05 0.08 -0.04 2.09 2.26 2pyjA1 GLU 279 HB3 0.01 -0.00 0.07 -0.04 1.99 2.02 2pyjA1 GLU 279 HG2 -0.14 -0.08 0.03 -0.04 2.34 2.12 2pyjA1 GLU 279 HG3 -0.07 0.06 -0.22 -0.04 2.34 2.07 2pyjA1 ASP 280 H -0.20 -0.02 -0.37 -0.55 8.40 7.27 2pyjA1 ASP 280 HA -0.13 0.18 0.76 -0.75 4.63 4.69 2pyjA1 ASP 280 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.67 2pyjA1 ASP 280 HB3 -0.10 0.03 0.07 -0.04 2.70 2.66 2pyjA1 TYR 281 H -0.05 0.08 -0.34 -0.55 8.29 7.44 2pyjA1 TYR 281 HA -0.05 0.26 0.47 -0.75 4.56 4.48 2pyjA1 TYR 281 HB2 -0.06 -0.07 0.08 -0.04 3.06 2.97 2pyjA1 TYR 281 HB3 0.04 -0.05 -0.07 -0.04 2.98 2.85 2pyjA1 TYR 281 HD2 -0.07 -0.10 -0.37 -0.04 7.15 6.57 2pyjA1 TYR 281 HE2 -0.07 0.08 -0.01 -0.04 6.85 6.81 2pyjA1 PRO 282 HA -0.04 0.04 0.31 -0.51 4.44 4.24 2pyjA1 PRO 282 HB2 0.33 -0.05 -0.02 -0.04 2.28 2.50 2pyjA1 PRO 282 HB3 0.07 0.02 0.03 -0.04 2.02 2.11 2pyjA1 PRO 282 HG2 0.08 -0.03 -0.11 -0.04 2.03 1.93 2pyjA1 PRO 282 HG3 0.05 0.09 0.00 -0.04 2.03 2.13 2pyjA1 PRO 282 HD2 -0.05 0.22 0.11 -0.04 3.68 3.92 2pyjA1 PRO 282 HD3 -0.12 0.12 -0.48 -0.04 3.65 3.13 2pyjA1 LEU 283 H 0.12 0.39 -0.18 -0.55 8.37 8.16 2pyjA1 LEU 283 HA 0.13 0.10 0.88 -0.75 4.35 4.71 2pyjA1 LEU 283 HB2 -0.09 0.09 -0.06 -0.04 1.64 1.54 2pyjA1 LEU 283 HB3 -0.48 -0.06 -0.01 -0.04 1.64 1.04 2pyjA1 LEU 283 HG 0.00 -0.02 -0.30 -0.04 1.64 1.29 2pyjA1 LEU 283 HD13 -0.51 0.05 -0.29 -0.04 0.93 0.14 2pyjA1 LEU 283 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 2pyjA1 HIS 284 H 0.15 0.09 0.25 -0.55 8.41 8.36 2pyjA1 HIS 284 HA 0.48 0.18 0.66 -0.75 4.63 5.18 2pyjA1 HIS 284 HB2 0.32 0.14 0.05 -0.04 3.26 3.74 2pyjA1 HIS 284 HB3 -0.28 0.12 -0.23 -0.04 3.20 2.77 2pyjA1 HIS 284 HD2 0.31 0.05 -0.45 -0.04 6.97 6.84 2pyjA1 HIS 284 HE1 -0.10 0.03 -0.08 -0.04 7.75 7.55 2pyjA1 ILE 285 H 0.53 0.76 0.38 -0.55 8.25 9.37 2pyjA1 ILE 285 HA 0.14 0.21 0.87 -0.75 4.18 4.65 2pyjA1 ILE 285 HB 0.43 -0.05 0.15 -0.04 1.89 2.38 2pyjA1 ILE 285 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.43 2pyjA1 ILE 285 HG13 0.42 -0.08 -0.22 -0.04 1.21 1.29 2pyjA1 ILE 285 HG23 0.44 0.00 -0.31 -0.04 0.93 1.02 2pyjA1 ILE 285 HD13 0.27 0.02 -0.03 -0.04 0.88 1.09 2pyjA1 GLN 286 H 0.16 0.80 0.27 -0.55 8.47 9.15 2pyjA1 GLN 286 HA 0.26 0.21 1.08 -0.75 4.36 5.15 2pyjA1 GLN 286 HB2 0.53 -0.05 -0.10 -0.04 2.15 2.49 2pyjA1 GLN 286 HB3 0.20 0.01 0.06 -0.04 2.02 2.25 2pyjA1 GLN 286 HG2 0.39 -0.05 -0.16 -0.04 2.40 2.53 2pyjA1 GLN 286 HG3 0.12 0.09 -0.53 -0.04 2.39 2.03 2pyjA1 GLN 286 HE21 0.34 0.44 -0.20 -0.04 6.97 7.51 2pyjA1 GLN 286 HE22 0.12 0.21 0.10 -0.04 7.69 8.08 2pyjA1 HIS 287 H -0.22 0.79 0.45 -0.55 8.41 8.88 2pyjA1 HIS 287 HA -0.89 0.26 1.04 -0.75 4.63 4.28 2pyjA1 HIS 287 HB2 -2.97 -0.03 0.08 -0.04 3.26 0.30 2pyjA1 HIS 287 HB3 -0.84 -0.12 0.24 -0.04 3.20 2.44 2pyjA1 HIS 287 HD2 -0.81 0.26 -0.10 -0.04 6.97 6.27 2pyjA1 HIS 287 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.58 2pyjA1 ILE 288 H -0.22 0.82 0.43 -0.55 8.25 8.74 2pyjA1 ILE 288 HA -0.35 0.26 1.03 -0.75 4.18 4.37 2pyjA1 ILE 288 HB -0.33 0.03 -0.03 -0.04 1.89 1.52 2pyjA1 ILE 288 HG12 -0.11 0.07 -0.01 -0.04 1.49 1.40 2pyjA1 ILE 288 HG13 -0.13 -0.04 -0.24 -0.04 1.21 0.75 2pyjA1 ILE 288 HG23 -0.20 -0.03 -0.26 -0.04 0.93 0.41 2pyjA1 ILE 288 HD13 -0.13 -0.02 -0.18 -0.04 0.88 0.51 2pyjA1 ARG 289 H -0.26 0.51 0.36 -0.55 8.46 8.53 2pyjA1 ARG 289 HA -0.09 0.39 0.78 -0.75 4.34 4.66 2pyjA1 ARG 289 HB2 -0.14 -0.05 0.18 -0.04 1.90 1.84 2pyjA1 ARG 289 HB3 -0.08 0.00 0.01 -0.04 1.80 1.70 2pyjA1 ARG 289 HG2 -0.05 0.03 0.03 -0.04 1.67 1.65 2pyjA1 ARG 289 HG3 -0.20 -0.03 -0.11 -0.04 1.67 1.29 2pyjA1 ARG 289 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2pyjA1 ARG 289 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2pyjA1 CYS 290 H -0.02 0.61 0.29 -0.55 8.50 8.83 2pyjA1 CYS 290 HA -0.03 0.31 0.60 -0.75 4.58 4.71 2pyjA1 CYS 290 HB2 0.00 0.12 0.11 -0.04 2.97 3.15 2pyjA1 CYS 290 HB3 -0.10 -0.05 -0.23 -0.04 2.97 2.54 2pyjA1 GLU 291 H 0.06 0.61 0.27 -0.55 8.60 8.99 2pyjA1 GLU 291 HA -0.10 0.13 0.72 -0.75 4.29 4.29 2pyjA1 GLU 291 HB2 0.07 -0.03 0.00 -0.04 2.09 2.09 2pyjA1 GLU 291 HB3 -0.08 -0.07 0.11 -0.04 1.99 1.91 2pyjA1 GLU 291 HG2 -0.07 0.17 -0.08 -0.04 2.34 2.32 2pyjA1 GLU 291 HG3 -0.02 0.00 -0.25 -0.04 2.34 2.03 2pyjA1 PHE 292 H -0.40 0.08 0.24 -0.55 8.34 7.71 2pyjA1 PHE 292 HA 0.19 0.29 0.84 -0.75 4.62 5.19 2pyjA1 PHE 292 HB2 0.00 0.11 -0.09 -0.04 3.15 3.13 2pyjA1 PHE 292 HB3 -0.09 0.06 -0.22 -0.04 3.06 2.77 2pyjA1 PHE 292 HD2 0.01 0.06 -0.46 -0.04 7.28 6.85 2pyjA1 PHE 292 HE2 -0.08 0.01 -0.34 -0.04 7.38 6.94 2pyjA1 PHE 292 HZ -0.26 0.05 -0.22 -0.04 7.32 6.85 2pyjA1 GLU 293 H 0.42 0.73 0.30 -0.55 8.60 9.50 2pyjA1 GLU 293 HA 0.32 0.15 0.89 -0.75 4.29 4.89 2pyjA1 GLU 293 HB2 0.38 -0.03 0.11 -0.04 2.09 2.52 2pyjA1 GLU 293 HB3 0.20 0.11 0.06 -0.04 1.99 2.32 2pyjA1 GLU 293 HG2 0.20 -0.10 -0.32 -0.04 2.34 2.08 2pyjA1 GLU 293 HG3 0.12 -0.01 -0.02 -0.04 2.34 2.39 2pyjA1 LEU 294 H 0.27 0.74 0.34 -0.55 8.37 9.18 2pyjA1 LEU 294 HA -0.42 0.07 0.55 -0.75 4.35 3.80 2pyjA1 LEU 294 HB2 0.03 -0.03 0.26 -0.04 1.64 1.86 2pyjA1 LEU 294 HB3 0.06 -0.10 0.16 -0.04 1.64 1.71 2pyjA1 LEU 294 HG -0.07 0.25 -0.13 -0.04 1.64 1.64 2pyjA1 LEU 294 HD13 -0.50 0.02 -0.22 -0.04 0.93 0.20 2pyjA1 LEU 294 HD23 0.08 0.00 -0.01 -0.04 0.89 0.93 2pyjA1 LYS 295 H -0.23 0.76 0.44 -0.55 8.42 8.84 2pyjA1 LYS 295 HA -0.01 -0.03 0.61 -0.75 4.32 4.13 2pyjA1 LYS 295 HB2 -0.33 0.12 0.05 -0.04 1.87 1.66 2pyjA1 LYS 295 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.70 2pyjA1 LYS 295 HG2 -0.09 -0.11 -0.09 -0.04 1.46 1.13 2pyjA1 LYS 295 HG3 -0.18 -0.10 -0.29 -0.04 1.46 0.85 2pyjA1 LYS 295 HD2 -0.60 0.27 -0.29 -0.04 1.69 1.02 2pyjA1 LYS 295 HD3 -0.28 -0.07 -0.08 -0.04 1.68 1.20 2pyjA1 LYS 295 HE2 -0.12 -0.16 -0.12 -0.04 2.99 2.56 2pyjA1 LYS 295 HE3 -0.14 0.10 -0.60 -0.04 2.99 2.31 2pyjA1 GLU 296 H 0.04 0.06 0.17 -0.55 8.60 8.33 2pyjA1 GLU 296 HA 0.05 0.01 0.44 -0.75 4.29 4.03 2pyjA1 GLU 296 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 2pyjA1 GLU 296 HB3 0.03 -0.02 0.18 -0.04 1.99 2.14 2pyjA1 GLU 296 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2pyjA1 GLU 296 HG3 -0.00 0.06 -0.35 -0.04 2.34 2.01 2pyjA1 GLY 297 H 0.02 0.11 0.20 -0.55 8.43 8.21 2pyjA1 GLY 297 HA2 -0.25 -0.03 0.32 -0.51 4.01 3.54 2pyjA1 GLY 297 HA3 -0.31 0.07 0.41 -0.51 4.01 3.67 2pyjA1 TYR 298 H -0.02 0.39 -0.20 -0.55 8.29 7.92 2pyjA1 TYR 298 HA -0.45 0.13 0.94 -0.75 4.56 4.42 2pyjA1 TYR 298 HB2 -0.26 0.18 0.09 -0.04 3.06 3.02 2pyjA1 TYR 298 HB3 -0.36 0.02 0.01 -0.04 2.98 2.61 2pyjA1 TYR 298 HD2 -0.91 0.01 -0.18 -0.04 7.15 6.02 2pyjA1 TYR 298 HE2 -0.29 -0.08 -0.07 -0.04 6.85 6.37 2pyjA1 ILE 299 H 0.02 0.12 0.10 -0.55 8.25 7.94 2pyjA1 ILE 299 HA 0.01 0.08 0.55 -0.75 4.18 4.07 2pyjA1 ILE 299 HB -0.15 -0.03 0.03 -0.04 1.89 1.69 2pyjA1 ILE 299 HG12 -0.14 0.00 -0.08 -0.04 1.49 1.23 2pyjA1 ILE 299 HG13 0.20 -0.00 -0.05 -0.04 1.21 1.32 2pyjA1 ILE 299 HG23 -1.23 0.05 -0.17 -0.04 0.93 -0.46 2pyjA1 ILE 299 HD13 -0.05 0.02 -0.25 -0.04 0.88 0.56 2pyjA1 PRO 300 HA -0.07 0.08 0.51 -0.51 4.44 4.45 2pyjA1 PRO 300 HB2 0.30 -0.08 -0.27 -0.04 2.28 2.19 2pyjA1 PRO 300 HB3 0.19 0.10 -0.13 -0.04 2.02 2.13 2pyjA1 PRO 300 HG2 0.18 -0.03 -0.01 -0.04 2.03 2.12 2pyjA1 PRO 300 HG3 0.35 0.04 -0.03 -0.04 2.03 2.35 2pyjA1 PRO 300 HD2 -0.11 0.02 0.17 -0.04 3.68 3.71 2pyjA1 PRO 300 HD3 0.17 0.20 0.17 -0.04 3.65 4.15 2pyjA1 THR 301 H 0.31 0.05 0.13 -0.55 8.28 8.23 2pyjA1 THR 301 HA -0.08 0.20 0.82 -0.75 4.39 4.57 2pyjA1 THR 301 HB -0.23 -0.04 0.01 -0.04 4.32 4.01 2pyjA1 THR 301 HG23 -0.69 0.06 -0.25 -0.04 1.22 0.30 2pyjA1 ILE 302 H 0.28 0.06 0.08 -0.55 8.25 8.11 2pyjA1 ILE 302 HA -0.03 0.21 0.78 -0.75 4.18 4.38 2pyjA1 ILE 302 HB -0.48 -0.01 0.07 -0.04 1.89 1.43 2pyjA1 ILE 302 HG12 -0.43 0.06 -0.14 -0.04 1.49 0.94 2pyjA1 ILE 302 HG13 -0.45 -0.09 -0.17 -0.04 1.21 0.46 2pyjA1 ILE 302 HG23 -0.39 0.00 -0.29 -0.04 0.93 0.21 2pyjA1 ILE 302 HD13 -1.69 0.01 -0.15 -0.04 0.88 -1.00 2pyjA1 GLN 303 H -0.06 0.29 0.15 -0.55 8.47 8.30 2pyjA1 GLN 303 HA -0.16 0.25 0.66 -0.75 4.36 4.35 2pyjA1 GLN 303 HB2 -0.34 0.12 -0.22 -0.04 2.15 1.67 2pyjA1 GLN 303 HB3 -1.05 -0.06 -0.37 -0.04 2.02 0.50 2pyjA1 GLN 303 HG2 -0.22 -0.04 -0.04 -0.04 2.40 2.06 2pyjA1 GLN 303 HG3 -0.15 -0.03 -0.14 -0.04 2.39 2.03 2pyjA1 GLN 303 HE21 -0.20 -0.04 -0.01 -0.04 6.97 6.68 2pyjA1 GLN 303 HE22 -0.84 -0.00 -0.47 -0.04 7.69 6.34 2pyjA1 ILE 304 H -0.09 0.28 0.03 -0.55 8.25 7.93 2pyjA1 ILE 304 HA -0.03 0.19 0.96 -0.75 4.18 4.53 2pyjA1 ILE 304 HB -0.20 -0.03 0.04 -0.04 1.89 1.65 2pyjA1 ILE 304 HG12 -0.08 0.08 -0.18 -0.04 1.49 1.27 2pyjA1 ILE 304 HG13 -0.18 -0.08 -0.45 -0.04 1.21 0.46 2pyjA1 ILE 304 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 2pyjA1 ILE 304 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.35 2pyjA1 LYS 305 H 0.02 0.22 0.15 -0.55 8.42 8.25 2pyjA1 LYS 305 HA 0.04 0.07 0.80 -0.75 4.32 4.47 2pyjA1 LYS 305 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 2pyjA1 LYS 305 HB3 0.02 -0.05 0.10 -0.04 1.79 1.81 2pyjA1 LYS 305 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.38 2pyjA1 LYS 305 HG3 -0.02 0.07 -0.06 -0.04 1.46 1.40 2pyjA1 LYS 305 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 2pyjA1 LYS 305 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 2pyjA1 LYS 305 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2pyjA1 LYS 305 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2pyjA1 ARG 306 H 0.03 0.11 0.19 -0.55 8.46 8.23 2pyjA1 ARG 306 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 2pyjA1 ARG 306 HB2 0.04 0.20 -0.16 -0.04 1.90 1.94 2pyjA1 ARG 306 HB3 0.03 -0.01 0.22 -0.04 1.80 2.00 2pyjA1 ARG 306 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 2pyjA1 ARG 306 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 2pyjA1 ARG 306 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2pyjA1 ARG 306 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 2pyjA1 SER 307 H 0.07 0.16 -0.25 -0.55 8.46 7.90 2pyjA1 SER 307 HA 0.04 0.21 0.97 -0.75 4.49 4.95 2pyjA1 SER 307 HB2 0.23 0.15 -0.10 -0.04 3.95 4.18 2pyjA1 SER 307 HB3 0.30 0.08 -0.06 -0.04 3.93 4.21 2pyjA1 ARG 308 H -0.21 0.21 0.12 -0.55 8.46 8.02 2pyjA1 ARG 308 HA -0.17 0.12 0.50 -0.75 4.34 4.03 2pyjA1 ARG 308 HB2 -0.34 0.03 0.14 -0.04 1.90 1.69 2pyjA1 ARG 308 HB3 -0.24 0.01 0.10 -0.04 1.80 1.62 2pyjA1 ARG 308 HG2 -0.60 -0.02 0.08 -0.04 1.67 1.10 2pyjA1 ARG 308 HG3 -1.64 0.04 -0.13 -0.04 1.67 -0.10 2pyjA1 ARG 308 HD2 -0.41 0.01 -0.01 -0.04 3.22 2.77 2pyjA1 ARG 308 HD3 -0.25 -0.00 0.03 -0.04 3.22 2.95 2pyjA1 PHE 309 H -0.15 -0.01 -0.50 -0.55 8.34 7.12 2pyjA1 PHE 309 HA -0.21 0.21 0.73 -0.75 4.62 4.59 2pyjA1 PHE 309 HB2 -0.65 -0.00 -0.05 -0.04 3.15 2.41 2pyjA1 PHE 309 HB3 -0.65 0.05 0.05 -0.04 3.06 2.47 2pyjA1 PHE 309 HD2 -0.11 0.04 -0.02 -0.04 7.28 7.15 2pyjA1 PHE 309 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.30 2pyjA1 PHE 309 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 2pyjA1 TYR 310 H 0.06 0.33 -0.14 -0.55 8.29 7.98 2pyjA1 TYR 310 HA 0.08 0.14 0.90 -0.75 4.56 4.93 2pyjA1 TYR 310 HB2 0.08 0.07 -0.03 -0.04 3.06 3.13 2pyjA1 TYR 310 HB3 0.08 0.08 0.01 -0.04 2.98 3.10 2pyjA1 TYR 310 HD2 0.12 -0.02 -0.07 -0.04 7.15 7.14 2pyjA1 TYR 310 HE2 0.06 0.02 -0.12 -0.04 6.85 6.78 2pyjA1 LYS 311 H 0.16 0.15 0.13 -0.55 8.42 8.30 2pyjA1 LYS 311 HA 0.06 0.08 0.72 -0.75 4.32 4.42 2pyjA1 LYS 311 HB2 0.09 0.04 0.20 -0.04 1.87 2.17 2pyjA1 LYS 311 HB3 0.06 -0.14 0.01 -0.04 1.79 1.68 2pyjA1 LYS 311 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 2pyjA1 LYS 311 HG3 0.05 0.05 0.06 -0.04 1.46 1.59 2pyjA1 LYS 311 HD2 0.06 0.02 0.04 -0.04 1.69 1.77 2pyjA1 LYS 311 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 2pyjA1 LYS 311 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 2pyjA1 LYS 311 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 2pyjA1 GLY 312 H 0.04 0.13 0.19 -0.55 8.43 8.25 2pyjA1 GLY 312 HA2 0.03 0.35 0.14 -0.51 4.01 4.01 2pyjA1 GLY 312 HA3 0.02 -0.05 0.31 -0.51 4.01 3.79 2pyjA1 ASN 313 H 0.01 0.01 -0.26 -0.55 8.53 7.75 2pyjA1 ASN 313 HA -0.06 0.19 0.66 -0.75 4.76 4.80 2pyjA1 ASN 313 HB2 0.04 0.02 0.11 -0.04 2.88 3.00 2pyjA1 ASN 313 HB3 0.02 -0.02 0.03 -0.04 2.79 2.77 2pyjA1 ASN 313 HD21 0.05 0.01 -0.07 -0.04 7.03 6.98 2pyjA1 ASN 313 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.68 2pyjA1 GLU 314 H -0.01 0.34 -0.33 -0.55 8.60 8.06 2pyjA1 GLU 314 HA 0.08 0.07 0.59 -0.75 4.29 4.28 2pyjA1 GLU 314 HB2 0.08 -0.11 0.04 -0.04 2.09 2.06 2pyjA1 GLU 314 HB3 0.09 0.09 0.12 -0.04 1.99 2.25 2pyjA1 GLU 314 HG2 0.16 0.14 -0.40 -0.04 2.34 2.20 2pyjA1 GLU 314 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 2pyjA1 TYR 315 H 0.31 0.12 0.16 -0.55 8.29 8.33 2pyjA1 TYR 315 HA 0.14 0.26 0.58 -0.75 4.56 4.79 2pyjA1 TYR 315 HB2 0.38 -0.05 0.08 -0.04 3.06 3.43 2pyjA1 TYR 315 HB3 0.20 -0.02 -0.22 -0.04 2.98 2.90 2pyjA1 TYR 315 HD2 0.19 -0.09 -0.38 -0.04 7.15 6.83 2pyjA1 TYR 315 HE2 0.07 0.18 -0.12 -0.04 6.85 6.93 2pyjA1 LEU 316 H 0.22 0.74 0.29 -0.55 8.37 9.08 2pyjA1 LEU 316 HA 0.24 0.03 0.41 -0.75 4.35 4.28 2pyjA1 LEU 316 HB2 0.28 -0.02 0.04 -0.04 1.64 1.89 2pyjA1 LEU 316 HB3 0.33 0.05 -0.03 -0.04 1.64 1.94 2pyjA1 LEU 316 HG 0.04 0.23 0.08 -0.04 1.64 1.94 2pyjA1 LEU 316 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.50 2pyjA1 LEU 316 HD23 0.20 -0.01 -0.04 -0.04 0.89 0.99 2pyjA1 LYS 317 H 0.25 0.16 0.23 -0.55 8.42 8.52 2pyjA1 LYS 317 HA 0.27 0.14 0.72 -0.75 4.32 4.71 2pyjA1 LYS 317 HB2 0.17 -0.02 0.16 -0.04 1.87 2.14 2pyjA1 LYS 317 HB3 0.16 -0.01 0.10 -0.04 1.79 2.01 2pyjA1 LYS 317 HG2 0.18 0.05 0.06 -0.04 1.46 1.72 2pyjA1 LYS 317 HG3 0.20 0.04 0.09 -0.04 1.46 1.75 2pyjA1 LYS 317 HD2 0.13 -0.02 0.06 -0.04 1.69 1.82 2pyjA1 LYS 317 HD3 0.13 0.00 0.05 -0.04 1.68 1.81 2pyjA1 LYS 317 HE2 0.12 -0.01 0.04 -0.04 2.99 3.09 2pyjA1 LYS 317 HE3 0.16 0.02 0.04 -0.04 2.99 3.17 2pyjA1 SER 318 H 0.27 0.23 0.05 -0.55 8.46 8.46 2pyjA1 SER 318 HA 0.11 0.32 0.81 -0.75 4.49 4.97 2pyjA1 SER 318 HB2 0.09 0.12 -0.08 -0.04 3.95 4.04 2pyjA1 SER 318 HB3 0.07 0.00 0.02 -0.04 3.93 3.99 2pyjA1 SER 319 H -0.71 0.44 0.30 -0.55 8.46 7.95 2pyjA1 SER 319 HA -0.43 0.16 0.64 -0.75 4.49 4.10 2pyjA1 SER 319 HB2 -0.27 0.34 0.23 -0.04 3.95 4.21 2pyjA1 SER 319 HB3 -1.25 0.01 0.16 -0.04 3.93 2.81 2pyjA1 GLY 320 H -0.10 0.02 -0.20 -0.55 8.43 7.60 2pyjA1 GLY 320 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 2pyjA1 GLY 320 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 2pyjA1 GLY 321 H -0.11 0.03 -0.16 -0.55 8.43 7.64 2pyjA1 GLY 321 HA2 -0.10 -0.03 0.27 -0.51 4.01 3.63 2pyjA1 GLY 321 HA3 -0.10 0.12 0.49 -0.51 4.01 4.01 2pyjA1 GLU 322 H -0.12 0.38 -0.38 -0.55 8.60 7.94 2pyjA1 GLU 322 HA -0.26 0.16 0.87 -0.75 4.29 4.30 2pyjA1 GLU 322 HB2 -0.21 0.09 -0.02 -0.04 2.09 1.90 2pyjA1 GLU 322 HB3 -0.56 -0.05 0.05 -0.04 1.99 1.40 2pyjA1 GLU 322 HG2 -0.35 0.09 -0.15 -0.04 2.34 1.89 2pyjA1 GLU 322 HG3 -0.86 -0.03 -0.02 -0.04 2.34 1.40 2pyjA1 ILE 323 H -0.14 0.13 0.09 -0.55 8.25 7.78 2pyjA1 ILE 323 HA -0.04 0.19 0.69 -0.75 4.18 4.27 2pyjA1 ILE 323 HB -0.03 -0.04 0.09 -0.04 1.89 1.88 2pyjA1 ILE 323 HG12 -0.08 -0.04 0.01 -0.04 1.49 1.34 2pyjA1 ILE 323 HG13 -0.05 0.01 -0.04 -0.04 1.21 1.09 2pyjA1 ILE 323 HG23 -0.03 0.02 -0.17 -0.04 0.93 0.71 2pyjA1 ILE 323 HD13 -0.06 0.01 -0.25 -0.04 0.88 0.54 2pyjA1 ALA 324 H 0.03 0.62 0.35 -0.55 8.40 8.86 2pyjA1 ALA 324 HA 0.15 0.05 0.64 -0.75 4.34 4.43 2pyjA1 ALA 324 HB3 0.18 -0.00 0.00 -0.04 1.41 1.55 2pyjA1 ASP 325 H 0.11 0.19 0.16 -0.55 8.40 8.32 2pyjA1 ASP 325 HA 0.01 0.23 0.98 -0.75 4.63 5.10 2pyjA1 ASP 325 HB2 0.08 0.01 0.02 -0.04 2.71 2.77 2pyjA1 ASP 325 HB3 0.12 -0.02 0.22 -0.04 2.70 2.97 2pyjA1 LEU 326 H -0.01 0.79 0.34 -0.55 8.37 8.95 2pyjA1 LEU 326 HA 0.13 0.18 0.86 -0.75 4.35 4.76 2pyjA1 LEU 326 HB2 -0.03 -0.03 -0.07 -0.04 1.64 1.47 2pyjA1 LEU 326 HB3 0.01 0.06 -0.14 -0.04 1.64 1.53 2pyjA1 LEU 326 HG 0.02 -0.10 -0.59 -0.04 1.64 0.93 2pyjA1 LEU 326 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.59 2pyjA1 LEU 326 HD23 0.01 0.06 -0.22 -0.04 0.89 0.69 2pyjA1 TRP 327 H 0.35 0.28 0.15 -0.55 7.97 8.20 2pyjA1 TRP 327 HA 0.11 0.22 0.88 -0.75 4.62 5.07 2pyjA1 TRP 327 HB2 0.08 0.09 -0.12 -0.04 3.23 3.24 2pyjA1 TRP 327 HB3 0.09 -0.02 -0.16 -0.04 3.23 3.09 2pyjA1 TRP 327 HD1 -0.24 0.04 -0.11 -0.04 7.22 6.86 2pyjA1 TRP 327 HE1 -0.92 -0.01 -0.08 -0.04 10.20 9.16 2pyjA1 TRP 327 HE3 0.10 -0.02 -0.22 -0.04 7.59 7.41 2pyjA1 TRP 327 HZ2 -0.28 -0.01 -0.05 -0.04 7.44 7.05 2pyjA1 TRP 327 HZ3 0.04 -0.05 -0.15 -0.04 7.13 6.93 2pyjA1 TRP 327 HH2 0.02 -0.02 -0.09 -0.04 7.19 7.07 2pyjA1 LEU 328 H 0.13 0.65 0.23 -0.55 8.37 8.83 2pyjA1 LEU 328 HA 0.02 0.21 1.04 -0.75 4.35 4.86 2pyjA1 LEU 328 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2pyjA1 LEU 328 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 2pyjA1 LEU 328 HG 0.01 -0.08 -0.54 -0.04 1.64 0.99 2pyjA1 LEU 328 HD13 -0.08 -0.00 -0.16 -0.04 0.93 0.64 2pyjA1 LEU 328 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 2pyjA1 SER 329 H -0.17 0.21 0.24 -0.55 8.46 8.20 2pyjA1 SER 329 HA -0.21 0.27 0.86 -0.75 4.49 4.67 2pyjA1 SER 329 HB2 -1.14 0.03 0.21 -0.04 3.95 3.00 2pyjA1 SER 329 HB3 -0.71 0.16 0.18 -0.04 3.93 3.52 2pyjA1 ASN 330 H -0.19 0.46 0.37 -0.55 8.53 8.64 2pyjA1 ASN 330 HA -0.26 0.08 0.52 -0.75 4.76 4.35 2pyjA1 ASN 330 HB2 -0.08 0.04 0.07 -0.04 2.88 2.87 2pyjA1 ASN 330 HB3 -0.74 0.05 0.15 -0.04 2.79 2.20 2pyjA1 ASN 330 HD21 0.05 0.06 0.01 -0.04 7.03 7.10 2pyjA1 ASN 330 HD22 -0.05 -0.00 -0.18 -0.04 7.74 7.47 2pyjA1 VAL 331 H -0.28 0.09 -0.13 -0.55 8.24 7.37 2pyjA1 VAL 331 HA -0.43 0.12 0.44 -0.75 4.13 3.51 2pyjA1 VAL 331 HB -0.59 -0.07 0.04 -0.04 2.12 1.47 2pyjA1 VAL 331 HG13 -0.77 0.02 -0.19 -0.04 0.97 -0.00 2pyjA1 VAL 331 HG23 -1.27 0.02 0.04 -0.04 0.95 -0.30 2pyjA1 ASP 332 H -0.27 0.05 -0.18 -0.55 8.40 7.45 2pyjA1 ASP 332 HA -0.14 0.09 0.40 -0.75 4.63 4.22 2pyjA1 ASP 332 HB2 -0.15 0.03 0.14 -0.04 2.71 2.68 2pyjA1 ASP 332 HB3 -0.12 0.05 -0.00 -0.04 2.70 2.59 2pyjA1 LEU 333 H -0.13 0.53 -0.20 -0.55 8.37 8.02 2pyjA1 LEU 333 HA -0.07 0.03 0.32 -0.75 4.35 3.87 2pyjA1 LEU 333 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.59 2pyjA1 LEU 333 HB3 -0.03 0.04 0.06 -0.04 1.64 1.66 2pyjA1 LEU 333 HG 0.06 0.01 -0.24 -0.04 1.64 1.43 2pyjA1 LEU 333 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2pyjA1 LEU 333 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.96 2pyjA1 GLU 334 H -0.08 0.52 -0.21 -0.55 8.60 8.29 2pyjA1 GLU 334 HA -0.01 0.03 0.49 -0.75 4.29 4.05 2pyjA1 GLU 334 HB2 -0.08 0.12 0.15 -0.04 2.09 2.24 2pyjA1 GLU 334 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2pyjA1 GLU 334 HG2 -0.02 0.11 0.07 -0.04 2.34 2.46 2pyjA1 GLU 334 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2pyjA1 LEU 335 H -0.06 0.48 -0.15 -0.55 8.37 8.09 2pyjA1 LEU 335 HA 0.06 0.03 0.47 -0.75 4.35 4.16 2pyjA1 LEU 335 HB2 -0.00 0.08 0.12 -0.04 1.64 1.81 2pyjA1 LEU 335 HB3 -0.09 0.08 0.09 -0.04 1.64 1.68 2pyjA1 LEU 335 HG -0.30 -0.01 -0.10 -0.04 1.64 1.19 2pyjA1 LEU 335 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2pyjA1 LEU 335 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.59 2pyjA1 MET 336 H -0.06 0.57 -0.22 -0.55 8.47 8.21 2pyjA1 MET 336 HA 0.06 -0.03 0.38 -0.75 4.52 4.18 2pyjA1 MET 336 HB2 -0.14 0.06 0.03 -0.04 2.15 2.06 2pyjA1 MET 336 HB3 -0.08 0.19 0.09 -0.04 2.03 2.18 2pyjA1 MET 336 HG2 -0.19 0.01 -0.28 -0.04 2.63 2.14 2pyjA1 MET 336 HG3 -0.46 -0.07 -0.08 -0.04 2.56 1.90 2pyjA1 MET 336 HE3 -0.18 -0.00 -0.17 -0.04 2.10 1.70 2pyjA1 LYS 337 H -0.01 0.47 -0.17 -0.55 8.42 8.16 2pyjA1 LYS 337 HA -0.01 0.08 0.51 -0.75 4.32 4.14 2pyjA1 LYS 337 HB2 -0.00 0.08 0.16 -0.04 1.87 2.07 2pyjA1 LYS 337 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.71 2pyjA1 LYS 337 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 2pyjA1 LYS 337 HG3 0.00 0.07 0.02 -0.04 1.46 1.52 2pyjA1 LYS 337 HD2 0.03 -0.00 -0.09 -0.04 1.69 1.59 2pyjA1 LYS 337 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2pyjA1 LYS 337 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.97 2pyjA1 LYS 337 HE3 0.11 -0.02 -0.09 -0.04 2.99 2.95 2pyjA1 GLU 338 H 0.01 0.40 -0.23 -0.55 8.60 8.23 2pyjA1 GLU 338 HA -0.13 0.01 0.51 -0.75 4.29 3.93 2pyjA1 GLU 338 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2pyjA1 GLU 338 HB3 0.13 0.11 0.18 -0.04 1.99 2.37 2pyjA1 GLU 338 HG2 0.16 -0.04 -0.05 -0.04 2.34 2.36 2pyjA1 GLU 338 HG3 -0.18 0.03 -0.27 -0.04 2.34 1.88 2pyjA1 HIS 339 H 0.08 0.35 -0.20 -0.55 8.41 8.10 2pyjA1 HIS 339 HA -0.84 0.10 0.58 -0.75 4.63 3.72 2pyjA1 HIS 339 HB2 -0.06 0.03 0.08 -0.04 3.26 3.27 2pyjA1 HIS 339 HB3 -0.37 -0.04 -0.01 -0.04 3.20 2.74 2pyjA1 HIS 339 HD2 -0.06 0.04 -0.03 -0.04 6.97 6.87 2pyjA1 HIS 339 HE1 -0.13 -0.09 0.01 -0.04 7.75 7.49 2pyjA1 TYR 340 H 0.06 0.51 -0.09 -0.55 8.29 8.22 2pyjA1 TYR 340 HA -0.04 0.05 1.08 -0.75 4.56 4.90 2pyjA1 TYR 340 HB2 -0.08 0.16 -0.06 -0.04 3.06 3.04 2pyjA1 TYR 340 HB3 0.04 -0.02 -0.21 -0.04 2.98 2.75 2pyjA1 TYR 340 HD2 0.07 0.03 -0.31 -0.04 7.15 6.91 2pyjA1 TYR 340 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.71 2pyjA1 ASP 341 H 0.07 0.54 0.26 -0.55 8.40 8.72 2pyjA1 ASP 341 HA -0.13 0.13 0.82 -0.75 4.63 4.70 2pyjA1 ASP 341 HB2 0.04 -0.01 0.18 -0.04 2.71 2.88 2pyjA1 ASP 341 HB3 -0.37 -0.02 0.00 -0.04 2.70 2.27 2pyjA1 LEU 342 H -0.18 0.21 0.12 -0.55 8.37 7.97 2pyjA1 LEU 342 HA -0.02 0.19 0.93 -0.75 4.35 4.70 2pyjA1 LEU 342 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.60 2pyjA1 LEU 342 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.47 2pyjA1 LEU 342 HG -0.02 0.00 -0.14 -0.04 1.64 1.45 2pyjA1 LEU 342 HD13 -0.02 -0.02 -0.33 -0.04 0.93 0.53 2pyjA1 LEU 342 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 2pyjA1 TYR 343 H 0.11 0.74 0.29 -0.55 8.29 8.88 2pyjA1 TYR 343 HA 0.01 0.16 0.91 -0.75 4.56 4.89 2pyjA1 TYR 343 HB2 -0.01 -0.06 -0.08 -0.04 3.06 2.87 2pyjA1 TYR 343 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 2pyjA1 TYR 343 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.89 2pyjA1 TYR 343 HE2 0.04 0.00 -0.11 -0.04 6.85 6.74 2pyjA1 ASN 344 H 0.11 0.16 0.12 -0.55 8.53 8.37 2pyjA1 ASN 344 HA 0.03 0.05 0.32 -0.75 4.76 4.40 2pyjA1 ASN 344 HB2 0.03 0.04 -0.15 -0.04 2.88 2.75 2pyjA1 ASN 344 HB3 0.00 0.04 0.10 -0.04 2.79 2.89 2pyjA1 ASN 344 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 2pyjA1 ASN 344 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.59 2pyjA1 VAL 345 H -0.01 0.03 -0.15 -0.55 8.24 7.57 2pyjA1 VAL 345 HA -0.14 0.23 0.60 -0.75 4.13 4.06 2pyjA1 VAL 345 HB -0.11 -0.04 0.02 -0.04 2.12 1.95 2pyjA1 VAL 345 HG13 -0.67 -0.01 -0.23 -0.04 0.97 0.02 2pyjA1 VAL 345 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 2pyjA1 GLU 346 H -0.20 0.91 0.44 -0.55 8.60 9.20 2pyjA1 GLU 346 HA -0.06 0.10 0.86 -0.75 4.29 4.43 2pyjA1 GLU 346 HB2 -0.08 0.06 0.06 -0.04 2.09 2.08 2pyjA1 GLU 346 HB3 -0.15 -0.10 0.30 -0.04 1.99 1.99 2pyjA1 GLU 346 HG2 -0.09 0.02 -0.26 -0.04 2.34 1.97 2pyjA1 GLU 346 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.25 2pyjA1 TYR 347 H 0.10 0.20 0.03 -0.55 8.29 8.06 2pyjA1 TYR 347 HA -0.06 0.16 0.75 -0.75 4.56 4.65 2pyjA1 TYR 347 HB2 0.01 -0.05 0.04 -0.04 3.06 3.03 2pyjA1 TYR 347 HB3 0.06 0.06 -0.40 -0.04 2.98 2.66 2pyjA1 TYR 347 HD2 0.04 0.03 -0.07 -0.04 7.15 7.11 2pyjA1 TYR 347 HE2 0.03 0.01 -0.09 -0.04 6.85 6.77 2pyjA1 ILE 348 H -0.12 0.69 0.33 -0.55 8.25 8.60 2pyjA1 ILE 348 HA -0.06 0.07 0.49 -0.75 4.18 3.93 2pyjA1 ILE 348 HB -0.47 0.06 0.11 -0.04 1.89 1.55 2pyjA1 ILE 348 HG12 -0.22 -0.04 -0.14 -0.04 1.49 1.05 2pyjA1 ILE 348 HG13 -0.31 0.07 -0.22 -0.04 1.21 0.72 2pyjA1 ILE 348 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.69 2pyjA1 ILE 348 HD13 -0.84 -0.01 -0.25 -0.04 0.88 -0.26 2pyjA1 SER 349 H -0.12 0.39 0.38 -0.55 8.46 8.57 2pyjA1 SER 349 HA -0.03 0.10 0.46 -0.75 4.49 4.27 2pyjA1 SER 349 HB2 -0.08 0.21 0.37 -0.04 3.95 4.41 2pyjA1 SER 349 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 2pyjA1 GLY 350 H -0.74 0.65 0.36 -0.55 8.43 8.16 2pyjA1 GLY 350 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 2pyjA1 GLY 350 HA3 -0.41 0.20 0.73 -0.51 4.01 4.01 2pyjA1 LEU 351 H 0.15 0.62 0.39 -0.55 8.37 8.98 2pyjA1 LEU 351 HA -0.06 0.26 0.93 -0.75 4.35 4.72 2pyjA1 LEU 351 HB2 0.23 -0.08 0.09 -0.04 1.64 1.84 2pyjA1 LEU 351 HB3 -0.25 0.05 -0.05 -0.04 1.64 1.35 2pyjA1 LEU 351 HG 0.13 -0.07 -0.37 -0.04 1.64 1.30 2pyjA1 LEU 351 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.88 2pyjA1 LEU 351 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 2pyjA1 LYS 352 H 0.08 0.65 0.36 -0.55 8.42 8.96 2pyjA1 LYS 352 HA 0.37 0.20 1.16 -0.75 4.32 5.30 2pyjA1 LYS 352 HB2 0.36 0.23 0.15 -0.04 1.87 2.57 2pyjA1 LYS 352 HB3 0.47 -0.08 0.00 -0.04 1.79 2.14 2pyjA1 LYS 352 HG2 0.11 0.11 0.11 -0.04 1.46 1.75 2pyjA1 LYS 352 HG3 -0.07 -0.06 -0.08 -0.04 1.46 1.21 2pyjA1 LYS 352 HD2 0.08 0.10 0.02 -0.04 1.69 1.85 2pyjA1 LYS 352 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2pyjA1 LYS 352 HE2 -0.20 -0.01 -0.07 -0.04 2.99 2.67 2pyjA1 LYS 352 HE3 -0.60 -0.03 -0.04 -0.04 2.99 2.27 2pyjA1 PHE 353 H 0.39 0.69 0.25 -0.55 8.34 9.11 2pyjA1 PHE 353 HA 0.21 0.15 0.98 -0.75 4.62 5.21 2pyjA1 PHE 353 HB2 -0.06 -0.11 -0.08 -0.04 3.15 2.86 2pyjA1 PHE 353 HB3 -0.04 0.24 0.02 -0.04 3.06 3.25 2pyjA1 PHE 353 HD2 0.15 0.12 -0.25 -0.04 7.28 7.26 2pyjA1 PHE 353 HE2 0.14 -0.01 -0.13 -0.04 7.38 7.34 2pyjA1 PHE 353 HZ 0.08 -0.04 -0.09 -0.04 7.32 7.23 2pyjA1 LYS 354 H -0.23 0.20 0.20 -0.55 8.42 8.03 2pyjA1 LYS 354 HA -0.49 0.27 0.82 -0.75 4.32 4.16 2pyjA1 LYS 354 HB2 -1.07 0.11 0.08 -0.04 1.87 0.96 2pyjA1 LYS 354 HB3 -0.84 -0.02 0.11 -0.04 1.79 1.00 2pyjA1 LYS 354 HG2 -1.01 0.15 0.16 -0.04 1.46 0.72 2pyjA1 LYS 354 HG3 -0.85 -0.02 0.14 -0.04 1.46 0.68 2pyjA1 LYS 354 HD2 -0.26 -0.01 0.04 -0.04 1.69 1.41 2pyjA1 LYS 354 HD3 -0.25 -0.05 0.05 -0.04 1.68 1.39 2pyjA1 LYS 354 HE2 -0.12 0.04 0.08 -0.04 2.99 2.96 2pyjA1 LYS 354 HE3 -0.39 0.05 -0.02 -0.04 2.99 2.59 2pyjA1 ALA 355 H -0.13 0.30 0.22 -0.55 8.40 8.24 2pyjA1 ALA 355 HA 0.08 0.25 0.75 -0.75 4.34 4.66 2pyjA1 ALA 355 HB3 0.01 -0.02 -0.27 -0.04 1.41 1.09 2pyjA1 THR 356 H 0.14 0.73 0.35 -0.55 8.28 8.95 2pyjA1 THR 356 HA 0.05 0.07 0.46 -0.75 4.39 4.21 2pyjA1 THR 356 HB 0.08 0.08 -0.12 -0.04 4.32 4.32 2pyjA1 THR 356 HG23 -0.18 0.00 -0.19 -0.04 1.22 0.82 2pyjA1 THR 357 H -0.03 0.17 0.18 -0.55 8.28 8.05 2pyjA1 THR 357 HA -0.02 0.29 0.86 -0.75 4.39 4.77 2pyjA1 THR 357 HB -0.06 0.06 -0.07 -0.04 4.32 4.22 2pyjA1 THR 357 HG23 -0.04 0.03 -0.38 -0.04 1.22 0.78 2pyjA1 GLY 358 H -0.05 0.32 0.07 -0.55 8.43 8.22 2pyjA1 GLY 358 HA2 -0.16 0.10 0.38 -0.51 4.01 3.83 2pyjA1 GLY 358 HA3 -0.10 0.11 0.38 -0.51 4.01 3.89 2pyjA1 LEU 359 H -0.11 0.19 -0.24 -0.55 8.37 7.66 2pyjA1 LEU 359 HA -0.15 0.11 0.31 -0.75 4.35 3.86 2pyjA1 LEU 359 HB2 -0.50 0.03 -0.01 -0.04 1.64 1.12 2pyjA1 LEU 359 HB3 -0.33 0.01 0.01 -0.04 1.64 1.29 2pyjA1 LEU 359 HG -0.18 0.00 -0.21 -0.04 1.64 1.21 2pyjA1 LEU 359 HD13 -0.24 0.02 -0.10 -0.04 0.93 0.56 2pyjA1 LEU 359 HD23 -0.30 -0.00 -0.08 -0.04 0.89 0.46 2pyjA1 PHE 360 H 0.08 0.13 -0.38 -0.55 8.34 7.62 2pyjA1 PHE 360 HA 0.43 0.21 0.80 -0.75 4.62 5.31 2pyjA1 PHE 360 HB2 0.09 0.10 -0.12 -0.04 3.15 3.18 2pyjA1 PHE 360 HB3 0.15 -0.07 0.08 -0.04 3.06 3.17 2pyjA1 PHE 360 HD2 -0.42 0.12 -0.03 -0.04 7.28 6.90 2pyjA1 PHE 360 HE2 -0.71 0.04 -0.06 -0.04 7.38 6.61 2pyjA1 PHE 360 HZ -0.97 0.03 -0.06 -0.04 7.32 6.28 2pyjA1 LYS 361 H 0.08 0.48 -0.20 -0.55 8.42 8.23 2pyjA1 LYS 361 HA -0.01 0.06 0.22 -0.75 4.32 3.83 2pyjA1 LYS 361 HB2 -0.11 0.14 0.19 -0.04 1.87 2.04 2pyjA1 LYS 361 HB3 0.03 -0.04 0.16 -0.04 1.79 1.90 2pyjA1 LYS 361 HG2 0.10 -0.06 -0.20 -0.04 1.46 1.25 2pyjA1 LYS 361 HG3 -0.20 0.03 0.04 -0.04 1.46 1.30 2pyjA1 LYS 361 HD2 -0.04 0.05 0.04 -0.04 1.69 1.70 2pyjA1 LYS 361 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 2pyjA1 LYS 361 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2pyjA1 LYS 361 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2pyjA1 ASP 362 H 0.17 0.20 -0.03 -0.55 8.40 8.18 2pyjA1 ASP 362 HA 0.14 0.06 0.34 -0.75 4.63 4.42 2pyjA1 ASP 362 HB2 0.16 0.02 0.05 -0.04 2.71 2.89 2pyjA1 ASP 362 HB3 0.11 0.04 -0.03 -0.04 2.70 2.78 2pyjA1 PHE 363 H 0.49 0.14 -0.26 -0.55 8.34 8.16 2pyjA1 PHE 363 HA 0.30 0.07 0.48 -0.75 4.62 4.72 2pyjA1 PHE 363 HB2 0.55 0.01 0.09 -0.04 3.15 3.76 2pyjA1 PHE 363 HB3 0.50 0.12 0.10 -0.04 3.06 3.74 2pyjA1 PHE 363 HD2 0.40 0.04 -0.20 -0.04 7.28 7.47 2pyjA1 PHE 363 HE2 0.24 0.01 -0.08 -0.04 7.38 7.51 2pyjA1 PHE 363 HZ -0.10 0.01 -0.10 -0.04 7.32 7.10 2pyjA1 ILE 364 H 0.50 0.62 -0.08 -0.55 8.25 8.74 2pyjA1 ILE 364 HA 0.32 -0.01 0.43 -0.75 4.18 4.16 2pyjA1 ILE 364 HB 0.55 0.10 0.05 -0.04 1.89 2.56 2pyjA1 ILE 364 HG12 0.34 -0.07 -0.01 -0.04 1.49 1.71 2pyjA1 ILE 364 HG13 0.53 0.03 0.00 -0.04 1.21 1.73 2pyjA1 ILE 364 HG23 0.20 -0.00 -0.13 -0.04 0.93 0.95 2pyjA1 ILE 364 HD13 0.27 0.04 -0.12 -0.04 0.88 1.03 2pyjA1 ASP 365 H 0.29 0.77 0.04 -0.55 8.40 8.96 2pyjA1 ASP 365 HA 0.11 -0.00 0.44 -0.75 4.63 4.43 2pyjA1 ASP 365 HB2 0.13 0.06 0.14 -0.04 2.71 3.00 2pyjA1 ASP 365 HB3 0.07 -0.03 -0.02 -0.04 2.70 2.68 2pyjA1 LYS 366 H 0.02 0.49 -0.28 -0.55 8.42 8.09 2pyjA1 LYS 366 HA -0.14 0.02 0.41 -0.75 4.32 3.86 2pyjA1 LYS 366 HB2 -0.19 0.03 0.14 -0.04 1.87 1.81 2pyjA1 LYS 366 HB3 -0.36 0.13 0.23 -0.04 1.79 1.75 2pyjA1 LYS 366 HG2 -1.17 -0.04 -0.31 -0.04 1.46 -0.10 2pyjA1 LYS 366 HG3 -0.47 -0.03 0.00 -0.04 1.46 0.92 2pyjA1 LYS 366 HD2 -0.28 0.01 0.00 -0.04 1.69 1.38 2pyjA1 LYS 366 HD3 -0.77 -0.00 -0.00 -0.04 1.68 0.86 2pyjA1 LYS 366 HE2 -1.21 -0.03 -0.05 -0.04 2.99 1.65 2pyjA1 LYS 366 HE3 -0.40 0.00 -0.02 -0.04 2.99 2.53 2pyjA1 TRP 367 H -0.06 0.52 0.00 -0.55 7.97 7.89 2pyjA1 TRP 367 HA -0.06 0.02 0.41 -0.75 4.62 4.24 2pyjA1 TRP 367 HB2 -0.24 0.09 0.11 -0.04 3.23 3.15 2pyjA1 TRP 367 HB3 -0.09 0.02 0.09 -0.04 3.23 3.21 2pyjA1 TRP 367 HD1 -1.69 0.16 0.03 -0.04 7.22 5.68 2pyjA1 TRP 367 HE1 -0.24 0.01 -0.03 -0.04 10.20 9.90 2pyjA1 TRP 367 HE3 -0.03 -0.08 0.10 -0.04 7.59 7.54 2pyjA1 TRP 367 HZ2 0.06 0.03 -0.05 -0.04 7.44 7.43 2pyjA1 TRP 367 HZ3 0.02 -0.00 -0.05 -0.04 7.13 7.06 2pyjA1 TRP 367 HH2 0.05 0.01 -0.04 -0.04 7.19 7.17 2pyjA1 THR 368 H 0.13 0.61 -0.18 -0.55 8.28 8.29 2pyjA1 THR 368 HA 0.08 0.00 0.57 -0.75 4.39 4.29 2pyjA1 THR 368 HB 0.06 0.11 0.13 -0.04 4.32 4.58 2pyjA1 THR 368 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 2pyjA1 TYR 369 H 0.13 0.55 -0.15 -0.55 8.29 8.27 2pyjA1 TYR 369 HA -0.03 0.00 0.39 -0.75 4.56 4.17 2pyjA1 TYR 369 HB2 -0.05 0.03 0.14 -0.04 3.06 3.15 2pyjA1 TYR 369 HB3 -0.09 0.15 0.18 -0.04 2.98 3.18 2pyjA1 TYR 369 HD2 -0.06 0.00 -0.08 -0.04 7.15 6.97 2pyjA1 TYR 369 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2pyjA1 ILE 370 H 0.05 0.44 -0.14 -0.55 8.25 8.05 2pyjA1 ILE 370 HA -0.11 0.04 0.42 -0.75 4.18 3.78 2pyjA1 ILE 370 HB 0.12 0.04 0.15 -0.04 1.89 2.15 2pyjA1 ILE 370 HG12 -0.07 -0.02 0.01 -0.04 1.49 1.37 2pyjA1 ILE 370 HG13 -0.06 0.08 0.06 -0.04 1.21 1.25 2pyjA1 ILE 370 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.87 2pyjA1 ILE 370 HD13 -0.65 -0.02 -0.06 -0.04 0.88 0.11 2pyjA1 LYS 371 H 0.09 0.64 -0.12 -0.55 8.42 8.48 2pyjA1 LYS 371 HA 0.03 -0.07 0.43 -0.75 4.32 3.95 2pyjA1 LYS 371 HB2 0.10 0.01 0.10 -0.04 1.87 2.03 2pyjA1 LYS 371 HB3 0.04 0.10 0.18 -0.04 1.79 2.07 2pyjA1 LYS 371 HG2 0.01 0.06 -0.14 -0.04 1.46 1.35 2pyjA1 LYS 371 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 2pyjA1 LYS 371 HD2 0.05 -0.08 -0.06 -0.04 1.69 1.56 2pyjA1 LYS 371 HD3 0.04 0.03 -0.04 -0.04 1.68 1.66 2pyjA1 LYS 371 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2pyjA1 LYS 371 HE3 0.02 -0.10 0.02 -0.04 2.99 2.89 2pyjA1 THR 372 H -0.08 0.61 -0.25 -0.55 8.28 8.01 2pyjA1 THR 372 HA -0.06 0.03 0.39 -0.75 4.39 3.99 2pyjA1 THR 372 HB -0.14 0.08 0.06 -0.04 4.32 4.28 2pyjA1 THR 372 HG23 -0.08 -0.04 -0.05 -0.04 1.22 1.01 2pyjA1 THR 373 H -0.22 0.37 -0.31 -0.55 8.28 7.57 2pyjA1 THR 373 HA -0.17 0.13 0.86 -0.75 4.39 4.46 2pyjA1 THR 373 HB -0.27 -0.09 0.17 -0.04 4.32 4.09 2pyjA1 THR 373 HG23 -0.59 -0.03 -0.06 -0.04 1.22 0.49 2pyjA1 SER 374 H -0.10 0.31 -0.22 -0.55 8.46 7.91 2pyjA1 SER 374 HA -0.08 0.14 0.90 -0.75 4.49 4.70 2pyjA1 SER 374 HB2 -0.04 0.08 -0.07 -0.04 3.95 3.88 2pyjA1 SER 374 HB3 -0.07 -0.23 -0.00 -0.04 3.93 3.59 2pyjA1 GLU 375 H -0.08 0.19 0.20 -0.55 8.60 8.37 2pyjA1 GLU 375 HA -0.05 0.24 0.69 -0.75 4.29 4.42 2pyjA1 GLU 375 HB2 -0.05 -0.07 0.16 -0.04 2.09 2.09 2pyjA1 GLU 375 HB3 -0.05 0.16 -0.05 -0.04 1.99 2.01 2pyjA1 GLU 375 HG2 -0.07 0.01 0.01 -0.04 2.34 2.26 2pyjA1 GLU 375 HG3 -0.07 -0.06 -0.11 -0.04 2.34 2.06 2pyjA1 GLY 376 H -0.05 0.21 0.15 -0.55 8.43 8.20 2pyjA1 GLY 376 HA2 -0.07 0.10 0.35 -0.51 4.01 3.89 2pyjA1 GLY 376 HA3 -0.10 0.04 0.36 -0.51 4.01 3.80 2pyjA1 ALA 377 H -0.24 0.18 0.20 -0.55 8.40 8.00 2pyjA1 ALA 377 HA -0.64 0.04 0.27 -0.75 4.34 3.26 2pyjA1 ALA 377 HB3 -0.71 0.02 0.01 -0.04 1.41 0.70 2pyjA1 ILE 378 H -0.19 0.27 -0.12 -0.55 8.25 7.66 2pyjA1 ILE 378 HA -0.09 0.06 0.39 -0.75 4.18 3.78 2pyjA1 ILE 378 HB -0.13 0.04 0.12 -0.04 1.89 1.88 2pyjA1 ILE 378 HG12 -0.29 -0.02 0.07 -0.04 1.49 1.21 2pyjA1 ILE 378 HG13 -0.31 0.11 0.05 -0.04 1.21 1.01 2pyjA1 ILE 378 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2pyjA1 ILE 378 HD13 -0.80 -0.02 -0.13 -0.04 0.88 -0.11 2pyjA1 LYS 379 H -0.06 0.31 -0.40 -0.55 8.42 7.72 2pyjA1 LYS 379 HA 0.02 0.12 0.41 -0.75 4.32 4.11 2pyjA1 LYS 379 HB2 -0.03 0.05 -0.46 -0.04 1.87 1.38 2pyjA1 LYS 379 HB3 -0.02 0.02 -0.17 -0.04 1.79 1.57 2pyjA1 LYS 379 HG2 0.01 -0.15 -0.25 -0.04 1.46 1.04 2pyjA1 LYS 379 HG3 -0.01 0.38 0.07 -0.04 1.46 1.86 2pyjA1 LYS 379 HD2 -0.01 -0.15 -0.03 -0.04 1.69 1.46 2pyjA1 LYS 379 HD3 0.00 -0.07 -0.06 -0.04 1.68 1.51 2pyjA1 LYS 379 HE2 -0.03 0.32 0.09 -0.04 2.99 3.34 2pyjA1 LYS 379 HE3 -0.02 -0.09 0.06 -0.04 2.99 2.91 2pyjA1 GLN 380 H 0.01 0.60 -0.19 -0.55 8.47 8.35 2pyjA1 GLN 380 HA 0.08 0.01 0.37 -0.75 4.36 4.06 2pyjA1 GLN 380 HB2 0.18 0.05 0.02 -0.04 2.15 2.36 2pyjA1 GLN 380 HB3 0.29 -0.03 -0.04 -0.04 2.02 2.20 2pyjA1 GLN 380 HG2 0.10 -0.02 -0.02 -0.04 2.40 2.42 2pyjA1 GLN 380 HG3 0.04 0.05 -0.03 -0.04 2.39 2.41 2pyjA1 GLN 380 HE21 0.00 -0.05 -0.09 -0.04 6.97 6.79 2pyjA1 GLN 380 HE22 0.01 0.04 -0.06 -0.04 7.69 7.63 2pyjA1 LEU 381 H 0.13 0.48 -0.36 -0.55 8.37 8.08 2pyjA1 LEU 381 HA 0.14 -0.00 0.54 -0.75 4.35 4.28 2pyjA1 LEU 381 HB2 0.15 0.14 0.19 -0.04 1.64 2.07 2pyjA1 LEU 381 HB3 0.13 -0.04 -0.01 -0.04 1.64 1.68 2pyjA1 LEU 381 HG 0.56 0.03 0.02 -0.04 1.64 2.22 2pyjA1 LEU 381 HD13 0.37 -0.03 -0.05 -0.04 0.93 1.19 2pyjA1 LEU 381 HD23 0.19 -0.01 0.06 -0.04 0.89 1.09 2pyjA1 ALA 382 H 0.11 0.53 -0.11 -0.55 8.40 8.38 2pyjA1 ALA 382 HA 0.07 -0.02 0.46 -0.75 4.34 4.09 2pyjA1 ALA 382 HB3 0.25 0.10 0.13 -0.04 1.41 1.85 2pyjA1 LYS 383 H 0.06 0.63 -0.10 -0.55 8.42 8.46 2pyjA1 LYS 383 HA 0.04 0.00 0.47 -0.75 4.32 4.08 2pyjA1 LYS 383 HB2 0.04 0.06 0.08 -0.04 1.87 2.00 2pyjA1 LYS 383 HB3 0.04 0.13 0.13 -0.04 1.79 2.06 2pyjA1 LYS 383 HG2 0.02 -0.02 -0.24 -0.04 1.46 1.18 2pyjA1 LYS 383 HG3 0.02 -0.09 0.02 -0.04 1.46 1.37 2pyjA1 LYS 383 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2pyjA1 LYS 383 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2pyjA1 LYS 383 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2pyjA1 LYS 383 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 2pyjA1 LEU 384 H 0.00 0.49 -0.31 -0.55 8.37 8.01 2pyjA1 LEU 384 HA -0.01 -0.05 0.45 -0.75 4.35 3.99 2pyjA1 LEU 384 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 2pyjA1 LEU 384 HB3 -0.03 0.20 0.18 -0.04 1.64 1.96 2pyjA1 LEU 384 HG -0.04 -0.06 -0.18 -0.04 1.64 1.32 2pyjA1 LEU 384 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.87 2pyjA1 LEU 384 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 2pyjA1 MET 385 H -0.26 0.59 -0.10 -0.55 8.47 8.16 2pyjA1 MET 385 HA -0.23 -0.03 0.42 -0.75 4.52 3.92 2pyjA1 MET 385 HB2 -1.19 0.15 0.16 -0.04 2.15 1.22 2pyjA1 MET 385 HB3 -1.29 -0.04 0.02 -0.04 2.03 0.69 2pyjA1 MET 385 HG2 -0.76 0.28 0.04 -0.04 2.63 2.14 2pyjA1 MET 385 HG3 -2.73 -0.01 -0.01 -0.04 2.56 -0.22 2pyjA1 MET 385 HE3 -0.13 -0.02 -0.14 -0.04 2.10 1.76 2pyjA1 LEU 386 H -0.09 0.51 -0.21 -0.55 8.37 8.04 2pyjA1 LEU 386 HA 0.30 0.02 0.37 -0.75 4.35 4.29 2pyjA1 LEU 386 HB2 0.06 0.15 0.18 -0.04 1.64 1.98 2pyjA1 LEU 386 HB3 0.11 -0.09 0.01 -0.04 1.64 1.64 2pyjA1 LEU 386 HG 0.11 0.09 0.02 -0.04 1.64 1.81 2pyjA1 LEU 386 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.81 2pyjA1 LEU 386 HD23 0.24 -0.01 -0.01 -0.04 0.89 1.07 2pyjA1 ASN 387 H 0.03 0.58 -0.05 -0.55 8.53 8.54 2pyjA1 ASN 387 HA 0.13 0.01 0.44 -0.75 4.76 4.59 2pyjA1 ASN 387 HB2 0.03 0.08 0.12 -0.04 2.88 3.07 2pyjA1 ASN 387 HB3 0.07 -0.06 0.02 -0.04 2.79 2.78 2pyjA1 ASN 387 HD21 -0.02 -0.06 -0.00 -0.04 7.03 6.90 2pyjA1 ASN 387 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.64 2pyjA1 SER 388 H 0.02 0.74 -0.11 -0.55 8.46 8.57 2pyjA1 SER 388 HA 0.01 -0.00 0.50 -0.75 4.49 4.24 2pyjA1 SER 388 HB2 0.00 -0.15 0.10 -0.04 3.95 3.86 2pyjA1 SER 388 HB3 0.00 0.01 0.08 -0.04 3.93 3.99 2pyjA1 LEU 389 H 0.04 0.43 -0.33 -0.55 8.37 7.96 2pyjA1 LEU 389 HA -0.00 0.01 0.48 -0.75 4.35 4.09 2pyjA1 LEU 389 HB2 -0.14 0.11 0.06 -0.04 1.64 1.63 2pyjA1 LEU 389 HB3 -0.12 0.10 0.07 -0.04 1.64 1.65 2pyjA1 LEU 389 HG -0.22 -0.02 -0.20 -0.04 1.64 1.16 2pyjA1 LEU 389 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 2pyjA1 LEU 389 HD23 -1.07 0.01 -0.05 -0.04 0.89 -0.26 2pyjA1 TYR 390 H 0.09 0.32 -0.17 -0.55 8.29 7.98 2pyjA1 TYR 390 HA -0.13 0.05 0.38 -0.75 4.56 4.10 2pyjA1 TYR 390 HB2 -0.02 -0.01 0.03 -0.04 3.06 3.01 2pyjA1 TYR 390 HB3 0.04 0.13 0.15 -0.04 2.98 3.27 2pyjA1 TYR 390 HD2 0.08 0.04 -0.01 -0.04 7.15 7.22 2pyjA1 TYR 390 HE2 0.21 0.00 -0.02 -0.04 6.85 7.00 2pyjA1 GLY 391 H -0.14 0.40 -0.20 -0.55 8.43 7.94 2pyjA1 GLY 391 HA2 -0.67 0.02 0.25 -0.51 4.01 3.10 2pyjA1 GLY 391 HA3 -0.22 0.01 0.24 -0.51 4.01 3.53 2pyjA1 LYS 392 H -0.05 0.54 -0.29 -0.55 8.42 8.07 2pyjA1 LYS 392 HA -0.06 -0.03 0.35 -0.75 4.32 3.83 2pyjA1 LYS 392 HB2 0.00 0.14 0.20 -0.04 1.87 2.18 2pyjA1 LYS 392 HB3 -0.08 -0.04 -0.01 -0.04 1.79 1.62 2pyjA1 LYS 392 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 2pyjA1 LYS 392 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 2pyjA1 LYS 392 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 2pyjA1 LYS 392 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 2pyjA1 LYS 392 HE2 -0.01 -0.09 -0.20 -0.04 2.99 2.65 2pyjA1 LYS 392 HE3 -0.01 0.05 -0.62 -0.04 2.99 2.36 2pyjA1 PHE 393 H 0.21 0.51 -0.17 -0.55 8.34 8.34 2pyjA1 PHE 393 HA -0.01 -0.04 0.49 -0.75 4.62 4.30 2pyjA1 PHE 393 HB2 -0.08 0.19 0.13 -0.04 3.15 3.35 2pyjA1 PHE 393 HB3 -0.05 0.00 -0.01 -0.04 3.06 2.97 2pyjA1 PHE 393 HD2 -0.13 0.20 0.05 -0.04 7.28 7.35 2pyjA1 PHE 393 HE2 -1.37 0.00 -0.05 -0.04 7.38 5.92 2pyjA1 PHE 393 HZ -0.32 0.00 -0.06 -0.04 7.32 6.90 2pyjA1 ALA 394 H -0.09 0.38 -0.41 -0.55 8.40 7.74 2pyjA1 ALA 394 HA -0.19 0.06 0.68 -0.75 4.34 4.13 2pyjA1 ALA 394 HB3 -0.39 -0.02 0.07 -0.04 1.41 1.02 2pyjA1 SER 395 H -0.07 0.34 -0.50 -0.55 8.46 7.68 2pyjA1 SER 395 HA -0.04 -0.06 0.36 -0.75 4.49 4.00 2pyjA1 SER 395 HB2 -0.05 -0.04 0.05 -0.04 3.95 3.88 2pyjA1 SER 395 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.79 2pyjA1 ASN 396 H -0.00 0.03 0.18 -0.55 8.53 8.19 2pyjA1 ASN 396 HA -0.01 0.12 0.50 -0.75 4.76 4.61 2pyjA1 ASN 396 HB2 0.03 0.02 0.18 -0.04 2.88 3.06 2pyjA1 ASN 396 HB3 0.00 0.03 0.12 -0.04 2.79 2.91 2pyjA1 ASN 396 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2pyjA1 ASN 396 HD22 0.04 0.02 0.06 -0.04 7.74 7.81 2pyjA1 PRO 397 HA -0.02 0.16 0.36 -0.51 4.44 4.43 2pyjA1 PRO 397 HB2 -0.02 -0.08 0.01 -0.04 2.28 2.14 2pyjA1 PRO 397 HB3 -0.02 0.28 0.10 -0.04 2.02 2.34 2pyjA1 PRO 397 HG2 -0.04 -0.03 0.07 -0.04 2.03 1.99 2pyjA1 PRO 397 HG3 -0.03 0.06 0.05 -0.04 2.03 2.08 2pyjA1 PRO 397 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 2pyjA1 PRO 397 HD3 -0.04 0.26 0.24 -0.04 3.65 4.07 2pyjA1 ASP 398 H -0.01 0.09 -0.17 -0.55 8.40 7.76 2pyjA1 ASP 398 HA -0.01 0.14 0.68 -0.75 4.63 4.69 2pyjA1 ASP 398 HB2 -0.01 -0.00 0.13 -0.04 2.71 2.79 2pyjA1 ASP 398 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 2pyjA1 VAL 399 H -0.01 0.40 0.17 -0.55 8.24 8.25 2pyjA1 VAL 399 HA -0.01 0.18 0.83 -0.75 4.13 4.38 2pyjA1 VAL 399 HB -0.02 -0.07 0.10 -0.04 2.12 2.10 2pyjA1 VAL 399 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.76 2pyjA1 VAL 399 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 2pyjA1 THR 400 H 0.00 0.09 -0.08 -0.55 8.28 7.73 2pyjA1 THR 400 HA 0.01 0.10 0.60 -0.75 4.39 4.34 2pyjA1 THR 400 HB -0.00 -0.02 0.04 -0.04 4.32 4.29 2pyjA1 THR 400 HG23 -0.01 0.09 -0.24 -0.04 1.22 1.02 2pyjA1 GLY 401 H 0.00 0.15 0.17 -0.55 8.43 8.20 2pyjA1 GLY 401 HA2 -0.01 0.04 0.81 -0.51 4.01 4.34 2pyjA1 GLY 401 HA3 -0.01 0.10 0.33 -0.51 4.01 3.93 2pyjA1 LYS 402 H -0.08 0.55 0.15 -0.55 8.42 8.49 2pyjA1 LYS 402 HA -0.07 0.19 0.84 -0.75 4.32 4.53 2pyjA1 LYS 402 HB2 -0.16 -0.03 -0.04 -0.04 1.87 1.60 2pyjA1 LYS 402 HB3 0.01 -0.02 -0.15 -0.04 1.79 1.59 2pyjA1 LYS 402 HG2 -0.03 -0.00 -0.22 -0.04 1.46 1.17 2pyjA1 LYS 402 HG3 -0.06 0.04 -0.21 -0.04 1.46 1.18 2pyjA1 LYS 402 HD2 -0.21 -0.04 -0.13 -0.04 1.69 1.26 2pyjA1 LYS 402 HD3 -0.11 -0.04 -0.16 -0.04 1.68 1.33 2pyjA1 LYS 402 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2pyjA1 LYS 402 HE3 -0.04 0.12 -0.09 -0.04 2.99 2.94 2pyjA1 VAL 403 H -0.14 0.82 0.32 -0.55 8.24 8.69 2pyjA1 VAL 403 HA -0.77 0.16 0.86 -0.75 4.13 3.63 2pyjA1 VAL 403 HB -0.43 0.01 0.08 -0.04 2.12 1.73 2pyjA1 VAL 403 HG13 -1.33 0.03 -0.10 -0.04 0.97 -0.48 2pyjA1 VAL 403 HG23 -0.86 -0.01 -0.10 -0.04 0.95 -0.06 2pyjA1 PRO 404 HA -0.43 0.29 0.68 -0.51 4.44 4.47 2pyjA1 PRO 404 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 2pyjA1 PRO 404 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 2pyjA1 PRO 404 HG2 0.36 0.02 -0.01 -0.04 2.03 2.36 2pyjA1 PRO 404 HG3 0.21 0.00 -0.01 -0.04 2.03 2.18 2pyjA1 PRO 404 HD2 -0.88 0.06 0.21 -0.04 3.68 3.02 2pyjA1 PRO 404 HD3 -0.16 0.22 0.15 -0.04 3.65 3.81 2pyjA1 TYR 405 H -0.47 0.62 0.34 -0.55 8.29 8.23 2pyjA1 TYR 405 HA -0.01 0.09 0.41 -0.75 4.56 4.29 2pyjA1 TYR 405 HB2 -0.05 0.02 0.05 -0.04 3.06 3.04 2pyjA1 TYR 405 HB3 -0.11 0.12 -0.22 -0.04 2.98 2.73 2pyjA1 TYR 405 HD2 -0.11 0.14 -0.46 -0.04 7.15 6.68 2pyjA1 TYR 405 HE2 -0.06 0.03 -0.26 -0.04 6.85 6.52 2pyjA1 LEU 406 H 0.11 0.22 0.09 -0.55 8.37 8.25 2pyjA1 LEU 406 HA -0.16 0.12 0.64 -0.75 4.35 4.20 2pyjA1 LEU 406 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 2pyjA1 LEU 406 HB3 0.02 0.03 0.07 -0.04 1.64 1.73 2pyjA1 LEU 406 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 2pyjA1 LEU 406 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.81 2pyjA1 LEU 406 HD23 -0.07 0.03 -0.29 -0.04 0.89 0.51 2pyjA1 LYS 407 H -0.22 0.56 0.15 -0.55 8.42 8.36 2pyjA1 LYS 407 HA 0.15 0.20 0.71 -0.75 4.32 4.63 2pyjA1 LYS 407 HB2 0.07 -0.15 0.15 -0.04 1.87 1.89 2pyjA1 LYS 407 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 2pyjA1 LYS 407 HG2 -0.13 0.23 0.03 -0.04 1.46 1.55 2pyjA1 LYS 407 HG3 -0.05 -0.12 -0.07 -0.04 1.46 1.19 2pyjA1 LYS 407 HD2 -0.20 -0.05 -0.07 -0.04 1.69 1.33 2pyjA1 LYS 407 HD3 -0.38 0.09 -0.45 -0.04 1.68 0.90 2pyjA1 LYS 407 HE2 -0.11 0.09 -0.14 -0.04 2.99 2.80 2pyjA1 LYS 407 HE3 -0.08 -0.05 -0.18 -0.04 2.99 2.64 2pyjA1 GLU 408 H 0.05 0.14 0.14 -0.55 8.60 8.38 2pyjA1 GLU 408 HA 0.01 0.14 0.27 -0.75 4.29 3.97 2pyjA1 GLU 408 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 2pyjA1 GLU 408 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2pyjA1 GLU 408 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 2pyjA1 GLU 408 HG3 0.03 -0.03 0.10 -0.04 2.34 2.41 2pyjA1 ASN 409 H -0.01 0.03 -0.19 -0.55 8.53 7.81 2pyjA1 ASN 409 HA -0.01 0.16 0.52 -0.75 4.76 4.68 2pyjA1 ASN 409 HB2 -0.01 0.05 0.13 -0.04 2.88 3.01 2pyjA1 ASN 409 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 2pyjA1 ASN 409 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.96 2pyjA1 ASN 409 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2pyjA1 GLY 410 H -0.03 0.54 -0.54 -0.55 8.43 7.85 2pyjA1 GLY 410 HA2 -0.04 0.09 0.22 -0.51 4.01 3.78 2pyjA1 GLY 410 HA3 -0.03 0.08 0.45 -0.51 4.01 4.00 2pyjA1 ALA 411 H -0.06 -0.02 -0.44 -0.55 8.40 7.33 2pyjA1 ALA 411 HA -0.10 0.18 0.53 -0.75 4.34 4.20 2pyjA1 ALA 411 HB3 -0.07 -0.01 -0.29 -0.04 1.41 1.00 2pyjA1 LEU 412 H -0.14 0.14 0.05 -0.55 8.37 7.88 2pyjA1 LEU 412 HA -0.33 0.19 0.67 -0.75 4.35 4.13 2pyjA1 LEU 412 HB2 -0.11 -0.05 0.13 -0.04 1.64 1.57 2pyjA1 LEU 412 HB3 -0.36 0.01 -0.08 -0.04 1.64 1.17 2pyjA1 LEU 412 HG -0.25 0.01 -0.04 -0.04 1.64 1.31 2pyjA1 LEU 412 HD13 -0.10 0.02 -0.24 -0.04 0.93 0.57 2pyjA1 LEU 412 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.91 2pyjA1 GLY 413 H -0.87 0.79 0.42 -0.55 8.43 8.23 2pyjA1 GLY 413 HA2 -0.32 0.15 0.70 -0.51 4.01 4.02 2pyjA1 GLY 413 HA3 -0.85 0.01 0.33 -0.51 4.01 2.98 2pyjA1 PHE 414 H 0.10 0.24 0.15 -0.55 8.34 8.28 2pyjA1 PHE 414 HA 0.04 0.30 0.74 -0.75 4.62 4.95 2pyjA1 PHE 414 HB2 0.01 -0.01 -0.08 -0.04 3.15 3.03 2pyjA1 PHE 414 HB3 -0.03 -0.02 -0.13 -0.04 3.06 2.84 2pyjA1 PHE 414 HD2 -0.05 -0.01 -0.31 -0.04 7.28 6.87 2pyjA1 PHE 414 HE2 0.01 -0.00 -0.17 -0.04 7.38 7.18 2pyjA1 PHE 414 HZ 0.46 -0.03 -0.14 -0.04 7.32 7.58 2pyjA1 ARG 415 H 0.09 0.57 0.25 -0.55 8.46 8.82 2pyjA1 ARG 415 HA 0.06 0.13 0.73 -0.75 4.34 4.51 2pyjA1 ARG 415 HB2 -0.09 0.03 0.00 -0.04 1.90 1.79 2pyjA1 ARG 415 HB3 -0.07 0.08 0.02 -0.04 1.80 1.79 2pyjA1 ARG 415 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2pyjA1 ARG 415 HG3 -0.09 -0.04 -0.32 -0.04 1.67 1.17 2pyjA1 ARG 415 HD2 -0.23 0.01 -0.07 -0.04 3.22 2.89 2pyjA1 ARG 415 HD3 -0.14 0.01 -0.02 -0.04 3.22 3.02 2pyjA1 LEU 416 H -0.01 0.13 0.12 -0.55 8.37 8.06 2pyjA1 LEU 416 HA -0.03 0.06 0.55 -0.75 4.35 4.17 2pyjA1 LEU 416 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2pyjA1 LEU 416 HB3 -0.02 -0.00 0.12 -0.04 1.64 1.70 2pyjA1 LEU 416 HG -0.02 0.20 -0.12 -0.04 1.64 1.66 2pyjA1 LEU 416 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 2pyjA1 LEU 416 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 2pyjA1 GLY 417 H -0.07 0.77 0.40 -0.55 8.43 8.98 2pyjA1 GLY 417 HA2 -0.14 0.02 0.38 -0.51 4.01 3.76 2pyjA1 GLY 417 HA3 -0.09 -0.00 0.35 -0.51 4.01 3.75 2pyjA1 GLU 418 H 0.00 0.06 0.12 -0.55 8.60 8.24 2pyjA1 GLU 418 HA -0.00 0.09 0.58 -0.75 4.29 4.20 2pyjA1 GLU 418 HB2 0.05 -0.01 0.05 -0.04 2.09 2.13 2pyjA1 GLU 418 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 2pyjA1 GLU 418 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 2pyjA1 GLU 418 HG3 0.04 0.01 0.04 -0.04 2.34 2.39 2pyjA1 GLU 419 H 0.00 0.10 0.14 -0.55 8.60 8.29 2pyjA1 GLU 419 HA 0.00 0.00 0.42 -0.75 4.29 3.96 2pyjA1 GLU 419 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2pyjA1 GLU 419 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 2pyjA1 GLU 419 HG2 0.00 0.00 -0.30 -0.04 2.34 2.00 2pyjA1 GLU 419 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2pyjA1 GLU 420 H 0.01 0.11 0.24 -0.55 8.60 8.41 2pyjA1 GLU 420 HA 0.01 0.18 0.78 -0.75 4.29 4.51 2pyjA1 GLU 420 HB2 0.01 -0.06 -0.31 -0.04 2.09 1.69 2pyjA1 GLU 420 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2pyjA1 GLU 420 HG2 0.04 0.03 -0.16 -0.04 2.34 2.22 2pyjA1 GLU 420 HG3 0.03 0.16 -0.14 -0.04 2.34 2.35 2pyjA1 THR 421 H 0.00 0.28 0.15 -0.55 8.28 8.16 2pyjA1 THR 421 HA -0.01 0.22 0.91 -0.75 4.39 4.75 2pyjA1 THR 421 HB -0.01 0.11 -0.03 -0.04 4.32 4.35 2pyjA1 THR 421 HG23 -0.01 -0.03 -0.25 -0.04 1.22 0.89 2pyjA1 LYS 422 H -0.01 0.76 0.31 -0.55 8.42 8.92 2pyjA1 LYS 422 HA -0.00 0.13 0.79 -0.75 4.32 4.48 2pyjA1 LYS 422 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 2pyjA1 LYS 422 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 2pyjA1 LYS 422 HG2 -0.02 0.08 -0.00 -0.04 1.46 1.48 2pyjA1 LYS 422 HG3 -0.02 0.24 -0.24 -0.04 1.46 1.40 2pyjA1 LYS 422 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 2pyjA1 LYS 422 HD3 -0.03 -0.07 -0.08 -0.04 1.68 1.46 2pyjA1 LYS 422 HE2 -0.04 0.08 -0.12 -0.04 2.99 2.87 2pyjA1 LYS 422 HE3 -0.05 -0.11 -0.08 -0.04 2.99 2.71 2pyjA1 ASP 423 H 0.00 0.07 0.11 -0.55 8.40 8.03 2pyjA1 ASP 423 HA 0.01 0.04 0.43 -0.75 4.63 4.36 2pyjA1 ASP 423 HB2 0.01 -0.07 0.10 -0.04 2.71 2.71 2pyjA1 ASP 423 HB3 0.03 0.25 0.03 -0.04 2.70 2.97 2pyjA1 PRO 424 HA -0.01 0.11 0.55 -0.51 4.44 4.58 2pyjA1 PRO 424 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 2pyjA1 PRO 424 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 2pyjA1 PRO 424 HG2 0.01 0.22 0.02 -0.04 2.03 2.24 2pyjA1 PRO 424 HG3 -0.02 -0.04 0.07 -0.04 2.03 2.00 2pyjA1 PRO 424 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 2pyjA1 PRO 424 HD3 0.00 0.09 0.21 -0.04 3.65 3.91 2pyjA1 VAL 425 H -0.01 0.17 0.07 -0.55 8.24 7.92 2pyjA1 VAL 425 HA 0.07 0.12 0.68 -0.75 4.13 4.24 2pyjA1 VAL 425 HB -0.07 0.04 0.29 -0.04 2.12 2.33 2pyjA1 VAL 425 HG13 -0.25 -0.02 -0.08 -0.04 0.97 0.58 2pyjA1 VAL 425 HG23 -0.06 0.01 0.01 -0.04 0.95 0.87 2pyjA1 TYR 426 H 0.05 0.46 0.16 -0.55 8.29 8.41 2pyjA1 TYR 426 HA 0.08 0.07 0.43 -0.75 4.56 4.39 2pyjA1 TYR 426 HB2 0.06 0.21 -0.17 -0.04 3.06 3.12 2pyjA1 TYR 426 HB3 0.21 -0.10 0.14 -0.04 2.98 3.20 2pyjA1 TYR 426 HD2 0.20 0.10 0.01 -0.04 7.15 7.41 2pyjA1 TYR 426 HE2 0.20 0.10 -0.19 -0.04 6.85 6.93 2pyjA1 THR 427 H -0.15 0.13 0.06 -0.55 8.28 7.77 2pyjA1 THR 427 HA -0.17 0.09 0.25 -0.75 4.39 3.81 2pyjA1 THR 427 HB -0.16 0.01 0.07 -0.04 4.32 4.20 2pyjA1 THR 427 HG23 -0.26 0.00 -0.05 -0.04 1.22 0.87 2pyjA1 PRO 428 HA -0.13 0.02 0.42 -0.51 4.44 4.24 2pyjA1 PRO 428 HB2 -0.42 0.12 -0.13 -0.04 2.28 1.81 2pyjA1 PRO 428 HB3 -0.85 0.01 -0.01 -0.04 2.02 1.12 2pyjA1 PRO 428 HG2 -0.45 0.18 -0.05 -0.04 2.03 1.67 2pyjA1 PRO 428 HG3 -0.06 -0.01 -0.01 -0.04 2.03 1.91 2pyjA1 PRO 428 HD2 -1.29 0.12 -0.26 -0.04 3.68 2.22 2pyjA1 PRO 428 HD3 -0.35 0.02 0.06 -0.04 3.65 3.33 2pyjA1 MET 429 H 0.02 0.38 -0.31 -0.55 8.47 8.02 2pyjA1 MET 429 HA 0.16 0.06 0.49 -0.75 4.52 4.48 2pyjA1 MET 429 HB2 0.30 0.28 0.14 -0.04 2.15 2.83 2pyjA1 MET 429 HB3 -0.07 -0.07 -0.05 -0.04 2.03 1.80 2pyjA1 MET 429 HG2 0.46 0.14 0.03 -0.04 2.63 3.22 2pyjA1 MET 429 HG3 -0.13 -0.01 0.02 -0.04 2.56 2.39 2pyjA1 MET 429 HE3 0.29 0.03 -0.08 -0.04 2.10 2.30 2pyjA1 GLY 430 H -0.02 0.30 -0.21 -0.55 8.43 7.96 2pyjA1 GLY 430 HA2 0.24 -0.01 0.41 -0.51 4.01 4.15 2pyjA1 GLY 430 HA3 -0.22 0.08 0.26 -0.51 4.01 3.62 2pyjA1 VAL 431 H -0.09 0.51 -0.09 -0.55 8.24 8.01 2pyjA1 VAL 431 HA 0.15 0.02 0.45 -0.75 4.13 4.00 2pyjA1 VAL 431 HB -0.04 0.13 0.15 -0.04 2.12 2.32 2pyjA1 VAL 431 HG13 -0.43 0.02 -0.12 -0.04 0.97 0.39 2pyjA1 VAL 431 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 2pyjA1 PHE 432 H 0.22 0.53 -0.15 -0.55 8.34 8.38 2pyjA1 PHE 432 HA -0.09 -0.03 0.56 -0.75 4.62 4.32 2pyjA1 PHE 432 HB2 0.03 0.15 0.17 -0.04 3.15 3.47 2pyjA1 PHE 432 HB3 0.15 0.04 0.10 -0.04 3.06 3.31 2pyjA1 PHE 432 HD2 -0.20 0.20 0.10 -0.04 7.28 7.33 2pyjA1 PHE 432 HE2 -0.24 -0.07 0.02 -0.04 7.38 7.05 2pyjA1 PHE 432 HZ -0.03 0.01 -0.12 -0.04 7.32 7.14 2pyjA1 ILE 433 H 0.12 0.60 -0.06 -0.55 8.25 8.36 2pyjA1 ILE 433 HA 0.08 0.03 0.48 -0.75 4.18 4.02 2pyjA1 ILE 433 HB -0.04 0.11 0.19 -0.04 1.89 2.10 2pyjA1 ILE 433 HG12 -0.06 -0.07 0.00 -0.04 1.49 1.32 2pyjA1 ILE 433 HG13 0.06 0.07 0.07 -0.04 1.21 1.37 2pyjA1 ILE 433 HG23 -0.44 -0.02 -0.08 -0.04 0.93 0.35 2pyjA1 ILE 433 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 2pyjA1 THR 434 H -0.07 0.52 -0.10 -0.55 8.28 8.09 2pyjA1 THR 434 HA -0.60 -0.03 0.43 -0.75 4.39 3.43 2pyjA1 THR 434 HB -0.05 -0.01 0.06 -0.04 4.32 4.27 2pyjA1 THR 434 HG23 0.05 0.01 0.10 -0.04 1.22 1.34 2pyjA1 ALA 435 H -0.11 0.44 -0.08 -0.55 8.40 8.10 2pyjA1 ALA 435 HA -0.13 0.06 0.56 -0.75 4.34 4.07 2pyjA1 ALA 435 HB3 -0.36 0.01 0.17 -0.04 1.41 1.19 2pyjA1 TRP 436 H 0.08 0.60 -0.15 -0.55 7.97 7.95 2pyjA1 TRP 436 HA 0.05 0.01 0.53 -0.75 4.62 4.45 2pyjA1 TRP 436 HB2 -0.02 0.21 0.19 -0.04 3.23 3.57 2pyjA1 TRP 436 HB3 0.02 -0.04 0.01 -0.04 3.23 3.18 2pyjA1 TRP 436 HD1 0.10 0.11 -0.05 -0.04 7.22 7.34 2pyjA1 TRP 436 HE1 0.07 0.40 0.10 -0.04 10.20 10.72 2pyjA1 TRP 436 HE3 -0.04 -0.05 0.08 -0.04 7.59 7.54 2pyjA1 TRP 436 HZ2 -0.02 0.02 0.04 -0.04 7.44 7.45 2pyjA1 TRP 436 HZ3 -0.78 0.02 0.00 -0.04 7.13 6.32 2pyjA1 TRP 436 HH2 -0.18 0.02 0.01 -0.04 7.19 6.99 2pyjA1 ALA 437 H 0.00 0.44 -0.15 -0.55 8.40 8.15 2pyjA1 ALA 437 HA 0.08 0.03 0.53 -0.75 4.34 4.23 2pyjA1 ALA 437 HB3 -0.21 0.04 0.10 -0.04 1.41 1.29 2pyjA1 ARG 438 H 0.00 0.65 -0.08 -0.55 8.46 8.48 2pyjA1 ARG 438 HA 0.05 -0.04 0.51 -0.75 4.34 4.11 2pyjA1 ARG 438 HB2 -0.03 0.13 0.21 -0.04 1.90 2.16 2pyjA1 ARG 438 HB3 -0.06 -0.04 0.01 -0.04 1.80 1.67 2pyjA1 ARG 438 HG2 0.12 -0.22 0.10 -0.04 1.67 1.63 2pyjA1 ARG 438 HG3 0.03 0.26 0.11 -0.04 1.67 2.03 2pyjA1 ARG 438 HD2 0.06 -0.04 -0.00 -0.04 3.22 3.20 2pyjA1 ARG 438 HD3 0.10 0.10 -0.06 -0.04 3.22 3.32 2pyjA1 TYR 439 H 0.14 0.51 -0.21 -0.55 8.29 8.18 2pyjA1 TYR 439 HA -0.07 0.00 0.40 -0.75 4.56 4.14 2pyjA1 TYR 439 HB2 -0.10 0.00 0.10 -0.04 3.06 3.02 2pyjA1 TYR 439 HB3 0.20 0.10 0.21 -0.04 2.98 3.45 2pyjA1 TYR 439 HD2 0.18 0.03 -0.05 -0.04 7.15 7.28 2pyjA1 TYR 439 HE2 0.15 0.01 -0.05 -0.04 6.85 6.92 2pyjA1 THR 440 H 0.28 0.61 -0.12 -0.55 8.28 8.50 2pyjA1 THR 440 HA 0.05 0.00 0.39 -0.75 4.39 4.08 2pyjA1 THR 440 HB 0.12 0.08 0.20 -0.04 4.32 4.68 2pyjA1 THR 440 HG23 0.12 -0.02 -0.08 -0.04 1.22 1.20 2pyjA1 THR 441 H 0.10 0.60 -0.09 -0.55 8.28 8.34 2pyjA1 THR 441 HA 0.39 0.00 0.31 -0.75 4.39 4.34 2pyjA1 THR 441 HB 0.13 0.05 0.13 -0.04 4.32 4.60 2pyjA1 THR 441 HG23 0.32 -0.06 -0.24 -0.04 1.22 1.20 2pyjA1 ILE 442 H -0.15 0.70 -0.07 -0.55 8.25 8.18 2pyjA1 ILE 442 HA -0.34 -0.02 0.36 -0.75 4.18 3.43 2pyjA1 ILE 442 HB -0.37 0.12 0.10 -0.04 1.89 1.70 2pyjA1 ILE 442 HG12 -1.95 -0.04 -0.03 -0.04 1.49 -0.57 2pyjA1 ILE 442 HG13 -0.76 -0.02 0.08 -0.04 1.21 0.47 2pyjA1 ILE 442 HG23 -0.53 -0.01 -0.14 -0.04 0.93 0.21 2pyjA1 ILE 442 HD13 -0.65 -0.02 -0.06 -0.04 0.88 0.11 2pyjA1 THR 443 H -0.25 0.67 -0.15 -0.55 8.28 8.01 2pyjA1 THR 443 HA -0.13 0.01 0.42 -0.75 4.39 3.93 2pyjA1 THR 443 HB -0.27 0.09 0.11 -0.04 4.32 4.21 2pyjA1 THR 443 HG23 -0.12 -0.03 -0.05 -0.04 1.22 0.98 2pyjA1 ALA 444 H -0.02 0.44 -0.24 -0.55 8.40 8.03 2pyjA1 ALA 444 HA -0.13 0.00 0.40 -0.75 4.34 3.86 2pyjA1 ALA 444 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 2pyjA1 ALA 445 H -0.01 0.66 -0.05 -0.55 8.40 8.46 2pyjA1 ALA 445 HA 0.02 -0.02 0.40 -0.75 4.34 3.98 2pyjA1 ALA 445 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2pyjA1 GLN 446 H -0.05 0.66 -0.23 -0.55 8.47 8.30 2pyjA1 GLN 446 HA 0.04 -0.00 0.37 -0.75 4.36 4.02 2pyjA1 GLN 446 HB2 0.02 0.05 0.12 -0.04 2.15 2.29 2pyjA1 GLN 446 HB3 -0.05 0.10 0.12 -0.04 2.02 2.15 2pyjA1 GLN 446 HG2 -0.18 -0.00 -0.00 -0.04 2.40 2.18 2pyjA1 GLN 446 HG3 -0.24 -0.01 -0.10 -0.04 2.39 1.99 2pyjA1 GLN 446 HE21 -0.99 0.41 0.32 -0.04 6.97 6.67 2pyjA1 GLN 446 HE22 -0.65 -0.06 0.11 -0.04 7.69 7.05 2pyjA1 ALA 447 H -0.07 0.45 -0.22 -0.55 8.40 8.02 2pyjA1 ALA 447 HA -0.07 0.04 0.54 -0.75 4.34 4.10 2pyjA1 ALA 447 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 2pyjA1 CYS 448 H -0.03 0.40 -0.51 -0.55 8.50 7.82 2pyjA1 CYS 448 HA -0.03 0.06 0.77 -0.75 4.58 4.63 2pyjA1 CYS 448 HB2 -0.03 0.11 0.10 -0.04 2.97 3.12 2pyjA1 CYS 448 HB3 -0.03 -0.11 0.13 -0.04 2.97 2.91 2pyjA1 TYR 449 H 0.12 0.37 -0.43 -0.55 8.29 7.79 2pyjA1 TYR 449 HA 0.06 0.07 0.25 -0.75 4.56 4.18 2pyjA1 TYR 449 HB2 -0.08 0.32 0.23 -0.04 3.06 3.49 2pyjA1 TYR 449 HB3 -0.06 -0.09 0.10 -0.04 2.98 2.90 2pyjA1 TYR 449 HD2 -0.02 -0.05 -0.07 -0.04 7.15 6.98 2pyjA1 TYR 449 HE2 0.03 -0.06 -0.18 -0.04 6.85 6.60 2pyjA1 ASP 450 H 0.09 0.10 -0.23 -0.55 8.40 7.81 2pyjA1 ASP 450 HA -0.01 0.08 0.42 -0.75 4.63 4.36 2pyjA1 ASP 450 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 2pyjA1 ASP 450 HB3 0.06 -0.01 0.08 -0.04 2.70 2.78 2pyjA1 ARG 451 H 0.03 0.46 -0.28 -0.55 8.46 8.13 2pyjA1 ARG 451 HA 0.08 0.17 0.89 -0.75 4.34 4.72 2pyjA1 ARG 451 HB2 -0.00 0.04 0.05 -0.04 1.90 1.94 2pyjA1 ARG 451 HB3 -0.01 -0.00 0.16 -0.04 1.80 1.90 2pyjA1 ARG 451 HG2 0.02 0.01 -0.11 -0.04 1.67 1.56 2pyjA1 ARG 451 HG3 0.02 -0.12 -0.28 -0.04 1.67 1.24 2pyjA1 ARG 451 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.03 2pyjA1 ARG 451 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 2pyjA1 ILE 452 H 0.05 0.30 0.01 -0.55 8.25 8.06 2pyjA1 ILE 452 HA 0.03 0.04 0.46 -0.75 4.18 3.97 2pyjA1 ILE 452 HB 0.12 0.12 -0.01 -0.04 1.89 2.07 2pyjA1 ILE 452 HG12 0.38 -0.04 -0.13 -0.04 1.49 1.66 2pyjA1 ILE 452 HG13 0.31 -0.07 -0.33 -0.04 1.21 1.08 2pyjA1 ILE 452 HG23 0.25 0.02 -0.03 -0.04 0.93 1.13 2pyjA1 ILE 452 HD13 0.14 0.05 0.01 -0.04 0.88 1.05 2pyjA1 ILE 453 H -0.10 0.77 0.51 -0.55 8.25 8.88 2pyjA1 ILE 453 HA -0.31 0.12 0.85 -0.75 4.18 4.08 2pyjA1 ILE 453 HB -0.37 0.00 0.06 -0.04 1.89 1.54 2pyjA1 ILE 453 HG12 -1.64 -0.01 -0.09 -0.04 1.49 -0.29 2pyjA1 ILE 453 HG13 -0.60 0.13 -0.05 -0.04 1.21 0.64 2pyjA1 ILE 453 HG23 -0.90 -0.03 -0.15 -0.04 0.93 -0.19 2pyjA1 ILE 453 HD13 -0.13 -0.02 -0.35 -0.04 0.88 0.35 2pyjA1 TYR 454 H -0.03 0.30 0.33 -0.55 8.29 8.34 2pyjA1 TYR 454 HA -0.32 0.30 0.98 -0.75 4.56 4.76 2pyjA1 TYR 454 HB2 -0.79 0.06 -0.37 -0.04 3.06 1.92 2pyjA1 TYR 454 HB3 -0.82 -0.05 -0.07 -0.04 2.98 1.99 2pyjA1 TYR 454 HD2 -0.85 -0.02 -0.23 -0.04 7.15 6.01 2pyjA1 TYR 454 HE2 -0.05 -0.07 -0.21 -0.04 6.85 6.48 2pyjA1 CYS 455 H -0.56 0.63 0.35 -0.55 8.50 8.37 2pyjA1 CYS 455 HA 0.03 0.24 0.73 -0.75 4.58 4.84 2pyjA1 CYS 455 HB2 0.09 -0.08 0.07 -0.04 2.97 3.01 2pyjA1 CYS 455 HB3 0.23 0.01 0.03 -0.04 2.97 3.20 2pyjA1 ASP 456 H 0.06 0.18 0.05 -0.55 8.40 8.15 2pyjA1 ASP 456 HA -0.09 0.18 0.56 -0.75 4.63 4.53 2pyjA1 ASP 456 HB2 0.11 0.00 0.02 -0.04 2.71 2.81 2pyjA1 ASP 456 HB3 0.21 -0.00 0.17 -0.04 2.70 3.03 2pyjA1 THR 457 H 0.11 0.99 -0.00 -0.55 8.28 8.83 2pyjA1 THR 457 HA 0.19 -0.12 0.40 -0.75 4.39 4.11 2pyjA1 THR 457 HB 0.09 0.17 0.06 -0.04 4.32 4.60 2pyjA1 THR 457 HG23 0.12 -0.01 -0.08 -0.04 1.22 1.21 2pyjA1 ASP 458 H 0.15 0.52 0.12 -0.55 8.40 8.64 2pyjA1 ASP 458 HA 0.12 0.20 0.75 -0.75 4.63 4.94 2pyjA1 ASP 458 HB2 -0.08 -0.01 0.20 -0.04 2.71 2.78 2pyjA1 ASP 458 HB3 0.06 -0.02 -0.17 -0.04 2.70 2.53 2pyjA1 SER 459 H 0.25 0.06 -0.01 -0.55 8.46 8.22 2pyjA1 SER 459 HA 0.48 0.38 1.18 -0.75 4.49 5.78 2pyjA1 SER 459 HB2 0.31 0.12 0.05 -0.04 3.95 4.40 2pyjA1 SER 459 HB3 0.27 -0.01 -0.03 -0.04 3.93 4.12 2pyjA1 ILE 460 H 0.44 0.55 0.33 -0.55 8.25 9.02 2pyjA1 ILE 460 HA 0.28 0.24 0.83 -0.75 4.18 4.77 2pyjA1 ILE 460 HB 0.06 0.04 -0.04 -0.04 1.89 1.92 2pyjA1 ILE 460 HG12 -0.07 -0.00 0.02 -0.04 1.49 1.39 2pyjA1 ILE 460 HG13 0.13 -0.06 0.06 -0.04 1.21 1.30 2pyjA1 ILE 460 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 2pyjA1 ILE 460 HD13 -0.58 0.01 -0.14 -0.04 0.88 0.12 2pyjA1 HIS 461 H 0.33 0.65 0.33 -0.55 8.41 9.18 2pyjA1 HIS 461 HA 0.15 0.28 1.08 -0.75 4.63 5.39 2pyjA1 HIS 461 HB2 -0.04 -0.16 0.25 -0.04 3.26 3.27 2pyjA1 HIS 461 HB3 0.07 0.06 -0.01 -0.04 3.20 3.29 2pyjA1 HIS 461 HD2 0.20 -0.03 -0.40 -0.04 6.97 6.70 2pyjA1 HIS 461 HE1 -0.22 -0.00 -0.18 -0.04 7.75 7.30 2pyjA1 LEU 462 H 0.07 0.76 0.38 -0.55 8.37 9.04 2pyjA1 LEU 462 HA -0.04 0.26 0.99 -0.75 4.35 4.80 2pyjA1 LEU 462 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 2pyjA1 LEU 462 HB3 -0.01 0.10 0.02 -0.04 1.64 1.71 2pyjA1 LEU 462 HG 0.11 -0.04 -0.33 -0.04 1.64 1.33 2pyjA1 LEU 462 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2pyjA1 LEU 462 HD23 0.00 0.00 -0.26 -0.04 0.89 0.60 2pyjA1 THR 463 H -0.12 0.54 0.32 -0.55 8.28 8.47 2pyjA1 THR 463 HA -0.05 0.14 0.81 -0.75 4.39 4.54 2pyjA1 THR 463 HB 0.04 -0.06 0.12 -0.04 4.32 4.37 2pyjA1 THR 463 HG23 -0.17 0.01 0.04 -0.04 1.22 1.06 2pyjA1 GLY 464 H -0.03 0.40 0.12 -0.55 8.43 8.37 2pyjA1 GLY 464 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.73 2pyjA1 GLY 464 HA3 -0.02 0.06 0.42 -0.51 4.01 3.97 2pyjA1 THR 465 H -0.04 0.05 0.09 -0.55 8.28 7.84 2pyjA1 THR 465 HA -0.08 0.28 0.65 -0.75 4.39 4.48 2pyjA1 THR 465 HB -0.06 0.01 0.11 -0.04 4.32 4.35 2pyjA1 THR 465 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 2pyjA1 GLU 466 H -0.03 0.05 -0.05 -0.55 8.60 8.02 2pyjA1 GLU 466 HA -0.02 0.14 0.80 -0.75 4.29 4.45 2pyjA1 GLU 466 HB2 -0.03 0.09 -0.05 -0.04 2.09 2.07 2pyjA1 GLU 466 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 2pyjA1 GLU 466 HG2 -0.02 -0.10 0.03 -0.04 2.34 2.20 2pyjA1 GLU 466 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.28 2pyjA1 ILE 467 H -0.02 0.10 0.09 -0.55 8.25 7.87 2pyjA1 ILE 467 HA -0.03 0.13 0.37 -0.75 4.18 3.89 2pyjA1 ILE 467 HB -0.05 -0.05 0.09 -0.04 1.89 1.84 2pyjA1 ILE 467 HG12 0.17 0.03 -0.05 -0.04 1.49 1.61 2pyjA1 ILE 467 HG13 0.01 -0.03 0.03 -0.04 1.21 1.19 2pyjA1 ILE 467 HG23 -0.23 0.06 -0.16 -0.04 0.93 0.56 2pyjA1 ILE 467 HD13 0.04 0.01 0.00 -0.04 0.88 0.89 2pyjA1 PRO 468 HA -0.11 0.11 0.54 -0.51 4.44 4.47 2pyjA1 PRO 468 HB2 -0.20 -0.12 -0.03 -0.04 2.28 1.88 2pyjA1 PRO 468 HB3 -0.14 0.11 0.07 -0.04 2.02 2.03 2pyjA1 PRO 468 HG2 -0.47 -0.07 -0.02 -0.04 2.03 1.42 2pyjA1 PRO 468 HG3 -0.27 0.11 -0.01 -0.04 2.03 1.81 2pyjA1 PRO 468 HD2 -0.51 0.05 0.12 -0.04 3.68 3.30 2pyjA1 PRO 468 HD3 -0.12 0.31 0.14 -0.04 3.65 3.93 2pyjA1 ASP 469 H -0.10 0.19 0.15 -0.55 8.40 8.09 2pyjA1 ASP 469 HA -0.09 0.10 0.41 -0.75 4.63 4.30 2pyjA1 ASP 469 HB2 -0.07 0.02 0.11 -0.04 2.71 2.73 2pyjA1 ASP 469 HB3 -0.06 0.04 0.03 -0.04 2.70 2.66 2pyjA1 VAL 470 H -0.14 0.09 -0.20 -0.55 8.24 7.43 2pyjA1 VAL 470 HA -0.10 0.10 0.36 -0.75 4.13 3.73 2pyjA1 VAL 470 HB -0.13 0.01 0.04 -0.04 2.12 2.01 2pyjA1 VAL 470 HG13 -0.28 0.02 -0.17 -0.04 0.97 0.49 2pyjA1 VAL 470 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.81 2pyjA1 ILE 471 H -0.28 0.18 -0.45 -0.55 8.25 7.16 2pyjA1 ILE 471 HA -0.17 0.25 0.86 -0.75 4.18 4.37 2pyjA1 ILE 471 HB -0.49 0.01 -0.01 -0.04 1.89 1.35 2pyjA1 ILE 471 HG12 -0.63 -0.06 -0.12 -0.04 1.49 0.64 2pyjA1 ILE 471 HG13 -0.56 0.10 -0.32 -0.04 1.21 0.39 2pyjA1 ILE 471 HG23 -0.96 0.00 -0.22 -0.04 0.93 -0.29 2pyjA1 ILE 471 HD13 -1.37 -0.00 -0.14 -0.04 0.88 -0.66 2pyjA1 LYS 472 H -0.15 0.23 -0.18 -0.55 8.42 7.76 2pyjA1 LYS 472 HA -0.11 0.04 0.16 -0.75 4.32 3.66 2pyjA1 LYS 472 HB2 -0.05 -0.02 0.01 -0.04 1.87 1.77 2pyjA1 LYS 472 HB3 -0.10 0.16 -0.06 -0.04 1.79 1.75 2pyjA1 LYS 472 HG2 -0.06 0.17 0.08 -0.04 1.46 1.61 2pyjA1 LYS 472 HG3 -0.03 0.01 -0.24 -0.04 1.46 1.16 2pyjA1 LYS 472 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.55 2pyjA1 LYS 472 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.52 2pyjA1 LYS 472 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2pyjA1 LYS 472 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2pyjA1 ASP 473 H -0.05 0.13 -0.38 -0.55 8.40 7.56 2pyjA1 ASP 473 HA 0.03 0.17 0.74 -0.75 4.63 4.81 2pyjA1 ASP 473 HB2 -0.02 0.03 -0.03 -0.04 2.71 2.65 2pyjA1 ASP 473 HB3 0.01 0.01 0.09 -0.04 2.70 2.77 2pyjA1 ILE 474 H -0.01 0.51 -0.32 -0.55 8.25 7.89 2pyjA1 ILE 474 HA -0.08 0.19 0.75 -0.75 4.18 4.29 2pyjA1 ILE 474 HB -0.34 -0.03 0.18 -0.04 1.89 1.65 2pyjA1 ILE 474 HG12 -0.03 -0.08 -0.03 -0.04 1.49 1.31 2pyjA1 ILE 474 HG13 0.13 0.07 0.05 -0.04 1.21 1.42 2pyjA1 ILE 474 HG23 -0.25 -0.01 -0.21 -0.04 0.93 0.41 2pyjA1 ILE 474 HD13 0.18 0.01 0.03 -0.04 0.88 1.06 2pyjA1 VAL 475 H 0.15 0.20 -0.19 -0.55 8.24 7.85 2pyjA1 VAL 475 HA 0.32 0.32 0.97 -0.75 4.13 4.98 2pyjA1 VAL 475 HB 0.13 0.02 0.11 -0.04 2.12 2.34 2pyjA1 VAL 475 HG13 0.30 -0.01 -0.10 -0.04 0.97 1.11 2pyjA1 VAL 475 HG23 0.00 0.05 -0.13 -0.04 0.95 0.83 2pyjA1 ASP 476 H 0.30 0.57 -0.01 -0.55 8.40 8.71 2pyjA1 ASP 476 HA 0.11 0.14 0.50 -0.75 4.63 4.62 2pyjA1 ASP 476 HB2 0.04 0.16 -0.25 -0.04 2.71 2.62 2pyjA1 ASP 476 HB3 -0.03 -0.02 -0.12 -0.04 2.70 2.49 2pyjA1 PRO 477 HA 0.08 0.07 0.46 -0.51 4.44 4.54 2pyjA1 PRO 477 HB2 0.01 0.06 0.02 -0.04 2.28 2.34 2pyjA1 PRO 477 HB3 0.04 0.05 0.12 -0.04 2.02 2.18 2pyjA1 PRO 477 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2pyjA1 PRO 477 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2pyjA1 PRO 477 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2pyjA1 PRO 477 HD3 0.07 0.15 0.13 -0.04 3.65 3.96 2pyjA1 LYS 478 H -0.02 -0.11 -0.31 -0.55 8.42 7.43 2pyjA1 LYS 478 HA -0.01 0.23 0.92 -0.75 4.32 4.70 2pyjA1 LYS 478 HB2 -0.05 -0.07 0.01 -0.04 1.87 1.72 2pyjA1 LYS 478 HB3 -0.05 0.01 -0.07 -0.04 1.79 1.64 2pyjA1 LYS 478 HG2 -0.03 0.07 -0.03 -0.04 1.46 1.43 2pyjA1 LYS 478 HG3 -0.02 -0.09 -0.33 -0.04 1.46 0.98 2pyjA1 LYS 478 HD2 -0.04 -0.09 -0.01 -0.04 1.69 1.51 2pyjA1 LYS 478 HD3 -0.06 0.12 0.08 -0.04 1.68 1.78 2pyjA1 LYS 478 HE2 -0.04 0.05 0.04 -0.04 2.99 3.00 2pyjA1 LYS 478 HE3 -0.03 -0.09 -0.01 -0.04 2.99 2.82 2pyjA1 LYS 479 H -0.13 -0.08 -0.03 -0.55 8.42 7.63 2pyjA1 LYS 479 HA -0.12 0.01 0.24 -0.75 4.32 3.69 2pyjA1 LYS 479 HB2 -0.69 -0.03 0.01 -0.04 1.87 1.11 2pyjA1 LYS 479 HB3 -0.55 0.12 -0.09 -0.04 1.79 1.23 2pyjA1 LYS 479 HG2 -0.22 0.03 0.01 -0.04 1.46 1.23 2pyjA1 LYS 479 HG3 -0.24 -0.07 0.03 -0.04 1.46 1.13 2pyjA1 LYS 479 HD2 -0.90 0.02 -0.04 -0.04 1.69 0.73 2pyjA1 LYS 479 HD3 -0.49 0.03 -0.03 -0.04 1.68 1.16 2pyjA1 LYS 479 HE2 -0.14 0.00 -0.01 -0.04 2.99 2.80 2pyjA1 LYS 479 HE3 -0.17 -0.03 0.00 -0.04 2.99 2.75 2pyjA1 LEU 480 H -0.07 0.06 0.12 -0.55 8.37 7.94 2pyjA1 LEU 480 HA -0.01 0.11 0.35 -0.75 4.35 4.04 2pyjA1 LEU 480 HB2 -0.08 -0.01 0.09 -0.04 1.64 1.59 2pyjA1 LEU 480 HB3 -0.13 -0.04 0.12 -0.04 1.64 1.55 2pyjA1 LEU 480 HG -0.08 0.04 -0.25 -0.04 1.64 1.31 2pyjA1 LEU 480 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 2pyjA1 LEU 480 HD23 -0.42 -0.00 -0.09 -0.04 0.89 0.33 2pyjA1 GLY 481 H -0.01 0.63 0.27 -0.55 8.43 8.78 2pyjA1 GLY 481 HA2 -0.08 -0.04 0.31 -0.51 4.01 3.68 2pyjA1 GLY 481 HA3 0.00 0.04 0.40 -0.51 4.01 3.95 2pyjA1 TYR 482 H 0.29 0.39 -0.49 -0.55 8.29 7.92 2pyjA1 TYR 482 HA 0.05 0.13 0.62 -0.75 4.56 4.60 2pyjA1 TYR 482 HB2 0.02 0.09 -0.08 -0.04 3.06 3.05 2pyjA1 TYR 482 HB3 0.10 -0.01 -0.15 -0.04 2.98 2.88 2pyjA1 TYR 482 HD2 0.04 0.07 -0.47 -0.04 7.15 6.74 2pyjA1 TYR 482 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 2pyjA1 TRP 483 H 0.43 0.83 0.35 -0.55 7.97 9.03 2pyjA1 TRP 483 HA 0.14 0.06 0.60 -0.75 4.62 4.67 2pyjA1 TRP 483 HB2 0.03 0.04 0.07 -0.04 3.23 3.34 2pyjA1 TRP 483 HB3 0.19 -0.07 -0.16 -0.04 3.23 3.14 2pyjA1 TRP 483 HD1 -0.06 0.12 0.03 -0.04 7.22 7.27 2pyjA1 TRP 483 HE1 -0.04 0.03 -0.07 -0.04 10.20 10.08 2pyjA1 TRP 483 HE3 0.19 -0.09 -0.46 -0.04 7.59 7.19 2pyjA1 TRP 483 HZ2 0.00 0.07 -0.15 -0.04 7.44 7.33 2pyjA1 TRP 483 HZ3 0.13 -0.07 -0.29 -0.04 7.13 6.86 2pyjA1 TRP 483 HH2 0.06 -0.02 -0.21 -0.04 7.19 6.98 2pyjA1 ALA 484 H 0.24 0.70 0.21 -0.55 8.40 9.01 2pyjA1 ALA 484 HA 0.24 0.06 0.48 -0.75 4.34 4.37 2pyjA1 ALA 484 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 2pyjA1 HIS 485 H 0.29 0.15 0.02 -0.55 8.41 8.32 2pyjA1 HIS 485 HA -0.43 0.10 0.72 -0.75 4.63 4.26 2pyjA1 HIS 485 HB2 0.14 -0.00 0.06 -0.04 3.26 3.42 2pyjA1 HIS 485 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 2pyjA1 HIS 485 HD2 -0.65 0.15 0.03 -0.04 6.97 6.46 2pyjA1 HIS 485 HE1 -0.08 -0.01 -0.07 -0.04 7.75 7.55 2pyjA1 GLU 486 H -0.04 0.48 0.35 -0.55 8.60 8.84 2pyjA1 GLU 486 HA -0.02 0.05 0.34 -0.75 4.29 3.90 2pyjA1 GLU 486 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.04 2pyjA1 GLU 486 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.89 2pyjA1 GLU 486 HG2 -0.00 0.01 -0.30 -0.04 2.34 2.01 2pyjA1 GLU 486 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.28 2pyjA1 SER 487 H -0.11 0.37 0.22 -0.55 8.46 8.39 2pyjA1 SER 487 HA -0.21 0.16 0.49 -0.75 4.49 4.17 2pyjA1 SER 487 HB2 0.02 0.03 0.05 -0.04 3.95 4.00 2pyjA1 SER 487 HB3 -0.02 0.13 -0.21 -0.04 3.93 3.79 2pyjA1 THR 488 H -0.03 0.32 0.25 -0.55 8.28 8.27 2pyjA1 THR 488 HA -0.09 0.24 0.95 -0.75 4.39 4.74 2pyjA1 THR 488 HB 0.09 0.04 0.20 -0.04 4.32 4.61 2pyjA1 THR 488 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 2pyjA1 PHE 489 H -0.49 0.70 0.23 -0.55 8.34 8.23 2pyjA1 PHE 489 HA -0.18 0.07 1.13 -0.75 4.62 4.89 2pyjA1 PHE 489 HB2 -0.05 0.09 -0.03 -0.04 3.15 3.12 2pyjA1 PHE 489 HB3 -0.03 -0.08 -0.27 -0.04 3.06 2.64 2pyjA1 PHE 489 HD2 0.02 -0.00 -0.48 -0.04 7.28 6.78 2pyjA1 PHE 489 HE2 0.07 0.09 -0.35 -0.04 7.38 7.14 2pyjA1 PHE 489 HZ 0.07 0.03 -0.23 -0.04 7.32 7.14 2pyjA1 LYS 490 H -0.29 0.69 0.35 -0.55 8.42 8.62 2pyjA1 LYS 490 HA -0.04 0.04 0.62 -0.75 4.32 4.18 2pyjA1 LYS 490 HB2 -1.06 -0.02 0.03 -0.04 1.87 0.78 2pyjA1 LYS 490 HB3 -0.31 -0.01 0.08 -0.04 1.79 1.51 2pyjA1 LYS 490 HG2 -0.09 0.00 -0.14 -0.04 1.46 1.20 2pyjA1 LYS 490 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2pyjA1 LYS 490 HD2 -0.16 0.02 -0.05 -0.04 1.69 1.45 2pyjA1 LYS 490 HD3 -0.14 -0.02 -0.07 -0.04 1.68 1.41 2pyjA1 LYS 490 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2pyjA1 LYS 490 HE3 0.06 0.00 -0.02 -0.04 2.99 3.00 2pyjA1 ARG 491 H 0.06 0.15 0.19 -0.55 8.46 8.31 2pyjA1 ARG 491 HA 0.19 0.44 0.38 -0.75 4.34 4.60 2pyjA1 ARG 491 HB2 -0.04 0.13 0.19 -0.04 1.90 2.13 2pyjA1 ARG 491 HB3 -0.06 0.04 0.06 -0.04 1.80 1.80 2pyjA1 ARG 491 HG2 -0.24 -0.09 -0.12 -0.04 1.67 1.18 2pyjA1 ARG 491 HG3 -0.37 -0.11 -0.13 -0.04 1.67 1.03 2pyjA1 ARG 491 HD2 -0.96 0.06 -0.08 -0.04 3.22 2.20 2pyjA1 ARG 491 HD3 -0.38 0.02 -0.07 -0.04 3.22 2.75 2pyjA1 ALA 492 H 0.17 0.60 0.31 -0.55 8.40 8.93 2pyjA1 ALA 492 HA 0.00 0.11 0.71 -0.75 4.34 4.41 2pyjA1 ALA 492 HB3 -0.66 -0.00 -0.06 -0.04 1.41 0.65 2pyjA1 LYS 493 H -0.35 0.57 0.32 -0.55 8.42 8.39 2pyjA1 LYS 493 HA 0.11 0.30 0.66 -0.75 4.32 4.62 2pyjA1 LYS 493 HB2 0.09 0.04 -0.09 -0.04 1.87 1.87 2pyjA1 LYS 493 HB3 -0.15 -0.10 0.07 -0.04 1.79 1.57 2pyjA1 LYS 493 HG2 0.09 -0.06 -0.19 -0.04 1.46 1.26 2pyjA1 LYS 493 HG3 0.10 0.10 -0.09 -0.04 1.46 1.52 2pyjA1 LYS 493 HD2 0.08 0.03 -0.15 -0.04 1.69 1.61 2pyjA1 LYS 493 HD3 0.15 -0.04 -0.19 -0.04 1.68 1.56 2pyjA1 LYS 493 HE2 0.15 0.05 -0.02 -0.04 2.99 3.14 2pyjA1 LYS 493 HE3 0.12 -0.14 -0.04 -0.04 2.99 2.89 2pyjA1 TYR 494 H 0.21 0.38 0.17 -0.55 8.29 8.50 2pyjA1 TYR 494 HA 0.00 0.14 1.05 -0.75 4.56 5.00 2pyjA1 TYR 494 HB2 -0.09 0.11 0.09 -0.04 3.06 3.14 2pyjA1 TYR 494 HB3 -0.21 -0.01 -0.04 -0.04 2.98 2.68 2pyjA1 TYR 494 HD2 -0.55 0.02 -0.15 -0.04 7.15 6.43 2pyjA1 TYR 494 HE2 -0.93 -0.00 -0.18 -0.04 6.85 5.69 2pyjA1 LEU 495 H 0.06 0.52 0.29 -0.55 8.37 8.70 2pyjA1 LEU 495 HA -0.02 0.08 0.73 -0.75 4.35 4.39 2pyjA1 LEU 495 HB2 -0.16 0.03 0.05 -0.04 1.64 1.52 2pyjA1 LEU 495 HB3 -0.15 -0.05 -0.01 -0.04 1.64 1.39 2pyjA1 LEU 495 HG -0.37 0.02 -0.15 -0.04 1.64 1.10 2pyjA1 LEU 495 HD13 -0.86 -0.02 -0.30 -0.04 0.93 -0.29 2pyjA1 LEU 495 HD23 -0.14 0.04 -0.07 -0.04 0.89 0.68 2pyjA1 ARG 496 H 0.03 0.43 0.19 -0.55 8.46 8.56 2pyjA1 ARG 496 HA 0.03 0.10 0.44 -0.75 4.34 4.15 2pyjA1 ARG 496 HB2 0.03 -0.09 0.14 -0.04 1.90 1.94 2pyjA1 ARG 496 HB3 0.00 0.18 -0.15 -0.04 1.80 1.79 2pyjA1 ARG 496 HG2 -0.01 -0.11 -0.21 -0.04 1.67 1.30 2pyjA1 ARG 496 HG3 0.04 0.23 -0.30 -0.04 1.67 1.60 2pyjA1 ARG 496 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2pyjA1 ARG 496 HD3 -0.02 -0.01 -0.12 -0.04 3.22 3.03 2pyjA1 GLN 497 H 0.09 0.15 0.09 -0.55 8.47 8.26 2pyjA1 GLN 497 HA 0.34 0.00 0.36 -0.75 4.36 4.30 2pyjA1 GLN 497 HB2 0.11 0.00 0.10 -0.04 2.15 2.32 2pyjA1 GLN 497 HB3 0.16 0.01 -0.02 -0.04 2.02 2.13 2pyjA1 GLN 497 HG2 0.14 0.04 -0.14 -0.04 2.40 2.40 2pyjA1 GLN 497 HG3 0.12 -0.09 0.07 -0.04 2.39 2.45 2pyjA1 GLN 497 HE21 0.13 0.25 0.20 -0.04 6.97 7.52 2pyjA1 GLN 497 HE22 0.22 0.50 0.23 -0.04 7.69 8.60 2pyjA1 LYS 498 H 0.42 0.13 0.11 -0.55 8.42 8.52 2pyjA1 LYS 498 HA 0.25 0.02 0.24 -0.75 4.32 4.08 2pyjA1 LYS 498 HB2 0.11 0.18 -0.06 -0.04 1.87 2.05 2pyjA1 LYS 498 HB3 0.09 -0.10 0.17 -0.04 1.79 1.90 2pyjA1 LYS 498 HG2 0.20 0.01 -0.00 -0.04 1.46 1.63 2pyjA1 LYS 498 HG3 0.16 -0.03 -0.21 -0.04 1.46 1.35 2pyjA1 LYS 498 HD2 0.09 0.03 -0.05 -0.04 1.69 1.71 2pyjA1 LYS 498 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.69 2pyjA1 LYS 498 HE2 0.10 0.02 -0.05 -0.04 2.99 3.02 2pyjA1 LYS 498 HE3 0.08 0.02 -0.04 -0.04 2.99 3.01 2pyjA1 THR 499 H 0.10 0.27 -0.32 -0.55 8.28 7.78 2pyjA1 THR 499 HA 0.01 0.28 0.98 -0.75 4.39 4.91 2pyjA1 THR 499 HB 0.03 -0.13 0.00 -0.04 4.32 4.18 2pyjA1 THR 499 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.09 2pyjA1 TYR 500 H -0.38 0.82 0.34 -0.55 8.29 8.52 2pyjA1 TYR 500 HA -0.11 0.16 0.78 -0.75 4.56 4.63 2pyjA1 TYR 500 HB2 -1.28 0.12 0.07 -0.04 3.06 1.93 2pyjA1 TYR 500 HB3 -0.56 -0.02 -0.08 -0.04 2.98 2.28 2pyjA1 TYR 500 HD2 -0.52 -0.02 -0.37 -0.04 7.15 6.20 2pyjA1 TYR 500 HE2 -0.02 -0.02 -0.19 -0.04 6.85 6.58 2pyjA1 ILE 501 H -0.51 0.64 0.40 -0.55 8.25 8.24 2pyjA1 ILE 501 HA -0.75 0.30 1.10 -0.75 4.18 4.08 2pyjA1 ILE 501 HB -0.84 0.01 -0.03 -0.04 1.89 0.98 2pyjA1 ILE 501 HG12 -0.70 0.07 0.09 -0.04 1.49 0.90 2pyjA1 ILE 501 HG13 -0.98 -0.08 -0.10 -0.04 1.21 0.02 2pyjA1 ILE 501 HG23 -1.59 -0.02 -0.19 -0.04 0.93 -0.91 2pyjA1 ILE 501 HD13 -0.93 0.01 -0.13 -0.04 0.88 -0.22 2pyjA1 GLN 502 H -0.49 0.60 0.35 -0.55 8.47 8.38 2pyjA1 GLN 502 HA -0.18 0.24 0.92 -0.75 4.36 4.58 2pyjA1 GLN 502 HB2 -0.15 -0.03 -0.02 -0.04 2.15 1.91 2pyjA1 GLN 502 HB3 -0.18 0.03 -0.10 -0.04 2.02 1.73 2pyjA1 GLN 502 HG2 -0.74 0.06 -0.12 -0.04 2.40 1.56 2pyjA1 GLN 502 HG3 -0.22 -0.09 -0.68 -0.04 2.39 1.35 2pyjA1 GLN 502 HE21 0.18 -0.02 -0.21 -0.04 6.97 6.87 2pyjA1 GLN 502 HE22 -0.06 0.02 -0.21 -0.04 7.69 7.39 2pyjA1 ASP 503 H 0.10 0.71 0.25 -0.55 8.40 8.92 2pyjA1 ASP 503 HA 0.11 0.17 0.75 -0.75 4.63 4.91 2pyjA1 ASP 503 HB2 -0.02 -0.02 0.19 -0.04 2.71 2.82 2pyjA1 ASP 503 HB3 -0.09 -0.01 -0.02 -0.04 2.70 2.54 2pyjA1 ILE 504 H -0.01 0.75 0.16 -0.55 8.25 8.60 2pyjA1 ILE 504 HA -0.01 0.10 0.68 -0.75 4.18 4.20 2pyjA1 ILE 504 HB -0.00 0.01 0.10 -0.04 1.89 1.96 2pyjA1 ILE 504 HG12 0.10 -0.01 -0.22 -0.04 1.49 1.31 2pyjA1 ILE 504 HG13 -0.00 -0.08 -0.26 -0.04 1.21 0.83 2pyjA1 ILE 504 HG23 0.03 0.06 -0.07 -0.04 0.93 0.91 2pyjA1 ILE 504 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 2pyjA1 TYR 505 H -0.04 0.54 0.36 -0.55 8.29 8.59 2pyjA1 TYR 505 HA -0.12 0.08 0.63 -0.75 4.56 4.40 2pyjA1 TYR 505 HB2 -0.09 0.10 -0.13 -0.04 3.06 2.90 2pyjA1 TYR 505 HB3 -0.11 0.01 -0.28 -0.04 2.98 2.55 2pyjA1 TYR 505 HD2 -0.81 0.06 -0.29 -0.04 7.15 6.07 2pyjA1 TYR 505 HE2 -0.42 0.08 -0.22 -0.04 6.85 6.26 2pyjA1 MET 506 H 0.22 0.68 0.47 -0.55 8.47 9.28 2pyjA1 MET 506 HA 0.08 0.21 1.04 -0.75 4.52 5.09 2pyjA1 MET 506 HB2 0.09 -0.15 -0.06 -0.04 2.15 1.98 2pyjA1 MET 506 HB3 0.05 0.16 0.05 -0.04 2.03 2.25 2pyjA1 MET 506 HG2 0.05 0.06 -0.40 -0.04 2.63 2.30 2pyjA1 MET 506 HG3 0.04 -0.09 -0.15 -0.04 2.56 2.31 2pyjA1 MET 506 HE3 0.01 0.02 -0.10 -0.04 2.10 1.99 2pyjA1 LYS 507 H 0.05 0.93 0.20 -0.55 8.42 9.05 2pyjA1 LYS 507 HA 0.06 -0.19 0.85 -0.75 4.32 4.29 2pyjA1 LYS 507 HB2 0.07 0.04 -0.13 -0.04 1.87 1.80 2pyjA1 LYS 507 HB3 0.03 0.10 -0.13 -0.04 1.79 1.75 2pyjA1 LYS 507 HG2 0.02 0.08 -0.12 -0.04 1.46 1.39 2pyjA1 LYS 507 HG3 0.03 -0.09 -0.09 -0.04 1.46 1.26 2pyjA1 LYS 507 HD2 0.02 0.05 -0.12 -0.04 1.69 1.60 2pyjA1 LYS 507 HD3 0.01 0.02 -0.16 -0.04 1.68 1.50 2pyjA1 LYS 507 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2pyjA1 LYS 507 HE3 0.00 -0.04 -0.10 -0.04 2.99 2.80 2pyjA1 GLU 508 H 0.02 0.08 0.12 -0.55 8.60 8.27 2pyjA1 GLU 508 HA 0.01 0.21 0.79 -0.75 4.29 4.55 2pyjA1 GLU 508 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2pyjA1 GLU 508 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2pyjA1 GLU 508 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2pyjA1 GLU 508 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.26 2pyjA1 VAL 509 H 0.00 0.37 0.33 -0.55 8.24 8.39 2pyjA1 VAL 509 HA -0.00 0.13 0.25 -0.75 4.13 3.76 2pyjA1 VAL 509 HB 0.00 0.06 -0.10 -0.04 2.12 2.04 2pyjA1 VAL 509 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 2pyjA1 VAL 509 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 2pyjA1 VAL 514 HA -0.00 -0.09 0.29 -0.75 4.13 3.58 2pyjA1 VAL 514 HB -0.01 -0.04 0.03 -0.04 2.12 2.07 2pyjA1 VAL 514 HG13 -0.00 -0.01 0.20 -0.04 0.97 1.11 2pyjA1 VAL 514 HG23 0.01 0.01 -0.33 -0.04 0.95 0.59 2pyjA1 GLU 515 H -0.02 0.06 0.14 -0.55 8.60 8.24 2pyjA1 GLU 515 HA -0.01 0.05 0.57 -0.75 4.29 4.15 2pyjA1 GLU 515 HB2 -0.06 -0.00 0.19 -0.04 2.09 2.18 2pyjA1 GLU 515 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.97 2pyjA1 GLU 515 HG2 -0.12 0.14 0.03 -0.04 2.34 2.35 2pyjA1 GLU 515 HG3 -0.13 0.03 0.14 -0.04 2.34 2.33 2pyjA1 GLY 516 H 0.03 0.54 0.34 -0.55 8.43 8.79 2pyjA1 GLY 516 HA2 0.03 0.18 0.74 -0.51 4.01 4.46 2pyjA1 GLY 516 HA3 0.11 -0.09 -0.02 -0.51 4.01 3.50 2pyjA1 SER 517 H 0.04 0.55 0.07 -0.55 8.46 8.58 2pyjA1 SER 517 HA -0.14 0.18 0.74 -0.75 4.49 4.52 2pyjA1 SER 517 HB2 -0.02 0.12 -0.09 -0.04 3.95 3.92 2pyjA1 SER 517 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2pyjA1 PRO 518 HA -1.19 0.08 0.27 -0.51 4.44 3.09 2pyjA1 PRO 518 HB2 -0.20 0.00 -0.03 -0.04 2.28 2.01 2pyjA1 PRO 518 HB3 -0.32 0.04 0.06 -0.04 2.02 1.75 2pyjA1 PRO 518 HG2 -0.18 0.03 0.05 -0.04 2.03 1.88 2pyjA1 PRO 518 HG3 -0.49 0.07 0.02 -0.04 2.03 1.59 2pyjA1 PRO 518 HD2 -0.18 0.09 0.16 -0.04 3.68 3.71 2pyjA1 PRO 518 HD3 -0.29 0.18 0.18 -0.04 3.65 3.68 2pyjA1 ASP 519 H -0.10 0.01 -0.33 -0.55 8.40 7.43 2pyjA1 ASP 519 HA 0.01 0.16 0.77 -0.75 4.63 4.81 2pyjA1 ASP 519 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.67 2pyjA1 ASP 519 HB3 -0.02 0.00 0.04 -0.04 2.70 2.68 2pyjA1 ASP 520 H 0.00 0.01 -0.09 -0.55 8.40 7.77 2pyjA1 ASP 520 HA 0.01 0.21 0.94 -0.75 4.63 5.03 2pyjA1 ASP 520 HB2 0.01 0.03 0.02 -0.04 2.71 2.72 2pyjA1 ASP 520 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 2pyjA1 TYR 521 H -0.04 0.37 0.10 -0.55 8.29 8.17 2pyjA1 TYR 521 HA 0.02 0.06 0.52 -0.75 4.56 4.42 2pyjA1 TYR 521 HB2 0.13 0.07 0.15 -0.04 3.06 3.36 2pyjA1 TYR 521 HB3 0.03 0.10 -0.22 -0.04 2.98 2.85 2pyjA1 TYR 521 HD2 0.04 0.08 -0.32 -0.04 7.15 6.91 2pyjA1 TYR 521 HE2 0.07 0.03 -0.11 -0.04 6.85 6.80 2pyjA1 THR 522 H 0.11 0.44 0.52 -0.55 8.28 8.80 2pyjA1 THR 522 HA -0.14 0.20 0.99 -0.75 4.39 4.69 2pyjA1 THR 522 HB -0.02 0.01 0.11 -0.04 4.32 4.38 2pyjA1 THR 522 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 2pyjA1 ASP 523 H 0.18 0.50 0.26 -0.55 8.40 8.79 2pyjA1 ASP 523 HA 0.11 0.18 0.87 -0.75 4.63 5.03 2pyjA1 ASP 523 HB2 0.08 -0.02 -0.11 -0.04 2.71 2.61 2pyjA1 ASP 523 HB3 0.06 0.03 -0.07 -0.04 2.70 2.68 2pyjA1 ILE 524 H 0.10 0.21 0.12 -0.55 8.25 8.12 2pyjA1 ILE 524 HA 0.03 0.32 0.90 -0.75 4.18 4.67 2pyjA1 ILE 524 HB 0.05 -0.02 0.10 -0.04 1.89 1.97 2pyjA1 ILE 524 HG12 0.23 -0.02 -0.33 -0.04 1.49 1.33 2pyjA1 ILE 524 HG13 0.03 -0.00 -0.10 -0.04 1.21 1.10 2pyjA1 ILE 524 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2pyjA1 ILE 524 HD13 -0.38 0.02 -0.16 -0.04 0.88 0.32 2pyjA1 LYS 525 H 0.01 0.77 0.18 -0.55 8.42 8.83 2pyjA1 LYS 525 HA 0.06 0.10 0.76 -0.75 4.32 4.48 2pyjA1 LYS 525 HB2 0.03 0.00 -0.08 -0.04 1.87 1.78 2pyjA1 LYS 525 HB3 0.02 0.08 0.07 -0.04 1.79 1.91 2pyjA1 LYS 525 HG2 -0.02 -0.04 -0.44 -0.04 1.46 0.92 2pyjA1 LYS 525 HG3 0.00 0.02 -0.13 -0.04 1.46 1.32 2pyjA1 LYS 525 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.57 2pyjA1 LYS 525 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.58 2pyjA1 LYS 525 HE2 -0.05 -0.04 -0.15 -0.04 2.99 2.71 2pyjA1 LYS 525 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2pyjA1 PHE 526 H 0.17 0.18 0.17 -0.55 8.34 8.30 2pyjA1 PHE 526 HA -0.03 0.16 0.76 -0.75 4.62 4.76 2pyjA1 PHE 526 HB2 -0.00 -0.02 0.08 -0.04 3.15 3.16 2pyjA1 PHE 526 HB3 -0.03 0.01 0.15 -0.04 3.06 3.15 2pyjA1 PHE 526 HD2 0.02 0.00 -0.12 -0.04 7.28 7.14 2pyjA1 PHE 526 HE2 -0.24 0.06 -0.25 -0.04 7.38 6.92 2pyjA1 PHE 526 HZ -0.36 -0.03 -0.43 -0.04 7.32 6.45 2pyjA1 SER 527 H -0.47 0.72 0.41 -0.55 8.46 8.57 2pyjA1 SER 527 HA -0.35 0.14 0.91 -0.75 4.49 4.44 2pyjA1 SER 527 HB2 -0.15 0.03 -0.13 -0.04 3.95 3.66 2pyjA1 SER 527 HB3 -0.22 -0.00 0.10 -0.04 3.93 3.77 2pyjA1 VAL 528 H -0.43 0.21 0.12 -0.55 8.24 7.59 2pyjA1 VAL 528 HA -0.76 0.21 1.05 -0.75 4.13 3.89 2pyjA1 VAL 528 HB -0.35 -0.04 0.05 -0.04 2.12 1.74 2pyjA1 VAL 528 HG13 -0.47 -0.01 -0.24 -0.04 0.97 0.20 2pyjA1 VAL 528 HG23 -0.60 0.03 -0.18 -0.04 0.95 0.16 2pyjA1 LYS 529 H -0.73 0.82 0.29 -0.55 8.42 8.25 2pyjA1 LYS 529 HA -0.36 0.11 0.85 -0.75 4.32 4.17 2pyjA1 LYS 529 HB2 -1.77 0.03 0.08 -0.04 1.87 0.17 2pyjA1 LYS 529 HB3 -0.59 -0.05 -0.08 -0.04 1.79 1.03 2pyjA1 LYS 529 HG2 -0.51 -0.02 -0.43 -0.04 1.46 0.46 2pyjA1 LYS 529 HG3 -0.46 -0.01 -0.16 -0.04 1.46 0.79 2pyjA1 LYS 529 HD2 -0.14 -0.05 -0.05 -0.04 1.69 1.40 2pyjA1 LYS 529 HD3 -0.23 0.12 -0.01 -0.04 1.68 1.52 2pyjA1 LYS 529 HE2 -0.11 0.00 -0.16 -0.04 2.99 2.68 2pyjA1 LYS 529 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.84 2pyjA1 CYS 530 H -0.20 0.18 -0.05 -0.55 8.50 7.87 2pyjA1 CYS 530 HA -0.05 0.36 0.93 -0.75 4.58 5.06 2pyjA1 CYS 530 HB2 -0.06 0.04 -0.35 -0.04 2.97 2.56 2pyjA1 CYS 530 HB3 -0.18 -0.05 -0.02 -0.04 2.97 2.67 2pyjA1 ALA 531 H 0.01 0.59 0.23 -0.55 8.40 8.68 2pyjA1 ALA 531 HA -0.01 -0.04 0.47 -0.75 4.34 4.00 2pyjA1 ALA 531 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 2pyjA1 GLY 532 H -0.03 0.12 0.16 -0.55 8.43 8.14 2pyjA1 GLY 532 HA2 0.06 -0.02 0.34 -0.51 4.01 3.88 2pyjA1 GLY 532 HA3 0.28 0.17 0.67 -0.51 4.01 4.63 2pyjA1 MET 533 H -0.38 0.59 -0.25 -0.55 8.47 7.88 2pyjA1 MET 533 HA -0.90 -0.01 0.48 -0.75 4.52 3.33 2pyjA1 MET 533 HB2 -1.04 0.01 -0.09 -0.04 2.15 0.99 2pyjA1 MET 533 HB3 -0.39 0.06 0.04 -0.04 2.03 1.71 2pyjA1 MET 533 HG2 -0.27 0.04 -0.28 -0.04 2.63 2.08 2pyjA1 MET 533 HG3 -0.47 -0.03 -0.14 -0.04 2.56 1.87 2pyjA1 MET 533 HE3 -0.09 -0.00 -0.19 -0.04 2.10 1.79 2pyjA1 THR 534 H -0.20 0.10 0.20 -0.55 8.28 7.82 2pyjA1 THR 534 HA -0.10 0.16 0.48 -0.75 4.39 4.18 2pyjA1 THR 534 HB -0.04 -0.10 0.15 -0.04 4.32 4.29 2pyjA1 THR 534 HG23 -0.04 0.08 0.03 -0.04 1.22 1.24 2pyjA1 ASP 535 H -0.05 0.16 0.18 -0.55 8.40 8.13 2pyjA1 ASP 535 HA -0.06 0.12 0.16 -0.75 4.63 4.09 2pyjA1 ASP 535 HB2 -0.03 -0.04 0.18 -0.04 2.71 2.78 2pyjA1 ASP 535 HB3 -0.03 0.06 -0.00 -0.04 2.70 2.69 2pyjA1 LYS 536 H -0.02 0.10 -0.02 -0.55 8.42 7.93 2pyjA1 LYS 536 HA 0.01 0.09 0.48 -0.75 4.32 4.15 2pyjA1 LYS 536 HB2 0.01 -0.02 0.10 -0.04 1.87 1.93 2pyjA1 LYS 536 HB3 0.01 0.07 0.12 -0.04 1.79 1.94 2pyjA1 LYS 536 HG2 0.03 0.03 -0.17 -0.04 1.46 1.30 2pyjA1 LYS 536 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.42 2pyjA1 LYS 536 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2pyjA1 LYS 536 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2pyjA1 LYS 536 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2pyjA1 LYS 536 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2pyjA1 ILE 537 H -0.00 0.16 -0.23 -0.55 8.25 7.63 2pyjA1 ILE 537 HA 0.10 0.08 0.42 -0.75 4.18 4.03 2pyjA1 ILE 537 HB -0.02 0.07 0.04 -0.04 1.89 1.93 2pyjA1 ILE 537 HG12 0.10 -0.00 -0.11 -0.04 1.49 1.43 2pyjA1 ILE 537 HG13 0.05 0.04 -0.21 -0.04 1.21 1.05 2pyjA1 ILE 537 HG23 0.28 0.01 -0.17 -0.04 0.93 1.01 2pyjA1 ILE 537 HD13 0.14 -0.03 -0.04 -0.04 0.88 0.90 2pyjA1 LYS 538 H -0.04 0.35 -0.25 -0.55 8.42 7.92 2pyjA1 LYS 538 HA -0.07 0.03 0.42 -0.75 4.32 3.95 2pyjA1 LYS 538 HB2 -0.08 0.07 0.05 -0.04 1.87 1.87 2pyjA1 LYS 538 HB3 -0.10 -0.00 -0.05 -0.04 1.79 1.59 2pyjA1 LYS 538 HG2 -0.20 -0.05 -0.11 -0.04 1.46 1.07 2pyjA1 LYS 538 HG3 -0.16 0.01 -0.23 -0.04 1.46 1.03 2pyjA1 LYS 538 HD2 -0.13 -0.08 -0.10 -0.04 1.69 1.34 2pyjA1 LYS 538 HD3 -0.17 0.02 -0.01 -0.04 1.68 1.48 2pyjA1 LYS 538 HE2 -0.23 -0.09 -0.18 -0.04 2.99 2.45 2pyjA1 LYS 538 HE3 -0.18 0.22 -0.04 -0.04 2.99 2.95 2pyjA1 LYS 539 H 0.01 0.33 -0.28 -0.55 8.42 7.93 2pyjA1 LYS 539 HA 0.05 0.06 0.42 -0.75 4.32 4.10 2pyjA1 LYS 539 HB2 0.03 0.15 0.14 -0.04 1.87 2.14 2pyjA1 LYS 539 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2pyjA1 LYS 539 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2pyjA1 LYS 539 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2pyjA1 LYS 539 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2pyjA1 LYS 539 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2pyjA1 LYS 539 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2pyjA1 LYS 539 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2pyjA1 GLU 540 H 0.10 0.26 -0.60 -0.55 8.60 7.81 2pyjA1 GLU 540 HA 0.09 0.07 0.59 -0.75 4.29 4.29 2pyjA1 GLU 540 HB2 0.31 0.21 0.03 -0.04 2.09 2.61 2pyjA1 GLU 540 HB3 0.19 -0.08 0.02 -0.04 1.99 2.09 2pyjA1 GLU 540 HG2 0.08 0.14 -0.00 -0.04 2.34 2.51 2pyjA1 GLU 540 HG3 0.09 -0.11 -0.02 -0.04 2.34 2.26 2pyjA1 VAL 541 H 0.11 0.43 -0.31 -0.55 8.24 7.92 2pyjA1 VAL 541 HA 0.15 -0.02 0.24 -0.75 4.13 3.74 2pyjA1 VAL 541 HB 0.05 0.14 0.06 -0.04 2.12 2.33 2pyjA1 VAL 541 HG13 -0.06 -0.04 -0.19 -0.04 0.97 0.64 2pyjA1 VAL 541 HG23 -0.28 0.03 -0.07 -0.04 0.95 0.60 2pyjA1 THR 542 H 0.09 0.12 0.16 -0.55 8.28 8.11 2pyjA1 THR 542 HA -0.39 0.23 0.53 -0.75 4.39 4.01 2pyjA1 THR 542 HB -0.09 -0.07 0.14 -0.04 4.32 4.27 2pyjA1 THR 542 HG23 -0.04 0.08 -0.16 -0.04 1.22 1.06 2pyjA1 PHE 543 H -0.01 0.19 0.07 -0.55 8.34 8.04 2pyjA1 PHE 543 HA 0.08 0.12 0.38 -0.75 4.62 4.44 2pyjA1 PHE 543 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.07 2pyjA1 PHE 543 HB3 -0.00 0.08 -0.09 -0.04 3.06 3.00 2pyjA1 PHE 543 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 2pyjA1 PHE 543 HE2 0.08 0.05 -0.29 -0.04 7.38 7.18 2pyjA1 PHE 543 HZ -0.06 0.02 -0.57 -0.04 7.32 6.67 2pyjA1 GLU 544 H 0.11 -0.00 -0.19 -0.55 8.60 7.97 2pyjA1 GLU 544 HA 0.11 0.15 0.37 -0.75 4.29 4.16 2pyjA1 GLU 544 HB2 0.06 -0.07 0.04 -0.04 2.09 2.07 2pyjA1 GLU 544 HB3 0.06 0.06 -0.06 -0.04 1.99 2.01 2pyjA1 GLU 544 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2pyjA1 GLU 544 HG3 0.06 0.06 -0.02 -0.04 2.34 2.40 2pyjA1 ASN 545 H 0.11 -0.03 -0.25 -0.55 8.53 7.81 2pyjA1 ASN 545 HA 0.13 0.22 0.55 -0.75 4.76 4.91 2pyjA1 ASN 545 HB2 0.28 0.01 0.08 -0.04 2.88 3.21 2pyjA1 ASN 545 HB3 0.14 -0.02 -0.01 -0.04 2.79 2.86 2pyjA1 ASN 545 HD21 0.23 0.57 0.15 -0.04 7.03 7.94 2pyjA1 ASN 545 HD22 0.17 -0.04 0.01 -0.04 7.74 7.84 2pyjA1 PHE 546 H 0.17 0.31 -0.35 -0.55 8.34 7.92 2pyjA1 PHE 546 HA -0.22 -0.04 0.40 -0.75 4.62 4.01 2pyjA1 PHE 546 HB2 -0.15 0.03 0.01 -0.04 3.15 3.00 2pyjA1 PHE 546 HB3 -0.18 0.07 0.11 -0.04 3.06 3.01 2pyjA1 PHE 546 HD2 -0.32 0.02 -0.10 -0.04 7.28 6.83 2pyjA1 PHE 546 HE2 -0.25 0.01 -0.16 -0.04 7.38 6.95 2pyjA1 PHE 546 HZ -0.23 -0.08 -0.38 -0.04 7.32 6.60 2pyjA1 LYS 547 H -0.17 0.30 0.30 -0.55 8.42 8.29 2pyjA1 LYS 547 HA -0.23 0.05 0.63 -0.75 4.32 4.02 2pyjA1 LYS 547 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.78 2pyjA1 LYS 547 HB3 -0.01 0.14 -0.51 -0.04 1.79 1.37 2pyjA1 LYS 547 HG2 0.08 0.06 -0.10 -0.04 1.46 1.46 2pyjA1 LYS 547 HG3 0.02 0.16 -0.28 -0.04 1.46 1.32 2pyjA1 LYS 547 HD2 0.07 0.10 -0.15 -0.04 1.69 1.66 2pyjA1 LYS 547 HD3 0.06 -0.08 -0.08 -0.04 1.68 1.54 2pyjA1 LYS 547 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 2pyjA1 LYS 547 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 2pyjA1 VAL 548 H -0.11 0.14 0.13 -0.55 8.24 7.85 2pyjA1 VAL 548 HA -0.07 0.01 0.53 -0.75 4.13 3.84 2pyjA1 VAL 548 HB -0.04 0.01 0.13 -0.04 2.12 2.18 2pyjA1 VAL 548 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 2pyjA1 VAL 548 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.85 2pyjA1 GLY 549 H -0.01 0.69 0.38 -0.55 8.43 8.94 2pyjA1 GLY 549 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.78 2pyjA1 GLY 549 HA3 0.00 0.15 0.75 -0.51 4.01 4.40 2pyjA1 PHE 550 H 0.15 0.48 -0.00 -0.55 8.34 8.41 2pyjA1 PHE 550 HA 0.01 0.05 0.55 -0.75 4.62 4.47 2pyjA1 PHE 550 HB2 -0.00 0.26 0.24 -0.04 3.15 3.61 2pyjA1 PHE 550 HB3 -0.01 -0.10 0.22 -0.04 3.06 3.12 2pyjA1 PHE 550 HD2 0.11 0.02 -0.22 -0.04 7.28 7.14 2pyjA1 PHE 550 HE2 0.11 -0.01 -0.20 -0.04 7.38 7.24 2pyjA1 PHE 550 HZ 0.07 0.06 -0.17 -0.04 7.32 7.24 2pyjA1 SER 551 H -0.52 0.25 0.23 -0.55 8.46 7.87 2pyjA1 SER 551 HA -0.01 0.31 0.84 -0.75 4.49 4.88 2pyjA1 SER 551 HB2 -0.06 0.07 -0.24 -0.04 3.95 3.68 2pyjA1 SER 551 HB3 -0.10 0.00 -0.00 -0.04 3.93 3.78 2pyjA1 ARG 552 H 0.03 0.44 0.25 -0.55 8.46 8.63 2pyjA1 ARG 552 HA -0.10 0.16 0.75 -0.75 4.34 4.39 2pyjA1 ARG 552 HB2 0.09 -0.06 0.07 -0.04 1.90 1.95 2pyjA1 ARG 552 HB3 0.00 0.00 -0.05 -0.04 1.80 1.71 2pyjA1 ARG 552 HG2 -0.60 -0.04 -0.44 -0.04 1.67 0.55 2pyjA1 ARG 552 HG3 0.05 0.03 -0.08 -0.04 1.67 1.64 2pyjA1 ARG 552 HD2 -0.07 -0.05 0.01 -0.04 3.22 3.08 2pyjA1 ARG 552 HD3 -0.22 0.18 0.17 -0.04 3.22 3.30 2pyjA1 LYS 553 H -0.02 0.23 0.01 -0.55 8.42 8.08 2pyjA1 LYS 553 HA 0.02 0.16 0.67 -0.75 4.32 4.42 2pyjA1 LYS 553 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 2pyjA1 LYS 553 HB3 -0.00 0.01 0.15 -0.04 1.79 1.91 2pyjA1 LYS 553 HG2 0.01 0.00 -0.16 -0.04 1.46 1.26 2pyjA1 LYS 553 HG3 0.01 -0.04 -0.38 -0.04 1.46 1.01 2pyjA1 LYS 553 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 2pyjA1 LYS 553 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2pyjA1 LYS 553 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2pyjA1 LYS 553 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2pyjA1 MET 554 H 0.05 0.28 -0.10 -0.55 8.47 8.15 2pyjA1 MET 554 HA 0.02 0.16 0.70 -0.75 4.52 4.65 2pyjA1 MET 554 HB2 0.04 -0.02 -0.17 -0.04 2.15 1.96 2pyjA1 MET 554 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 2pyjA1 MET 554 HG2 0.01 0.09 -0.17 -0.04 2.63 2.52 2pyjA1 MET 554 HG3 0.01 -0.16 -0.72 -0.04 2.56 1.65 2pyjA1 MET 554 HE3 -0.00 0.00 -0.05 -0.04 2.10 2.00 2pyjA1 LYS 555 H 0.05 0.58 0.14 -0.55 8.42 8.63 2pyjA1 LYS 555 HA 0.02 0.08 0.75 -0.75 4.32 4.41 2pyjA1 LYS 555 HB2 0.10 -0.06 -0.06 -0.04 1.87 1.80 2pyjA1 LYS 555 HB3 0.08 0.03 -0.15 -0.04 1.79 1.71 2pyjA1 LYS 555 HG2 0.05 0.04 -0.25 -0.04 1.46 1.26 2pyjA1 LYS 555 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 2pyjA1 LYS 555 HD2 0.10 -0.06 0.05 -0.04 1.69 1.74 2pyjA1 LYS 555 HD3 0.18 0.09 -0.07 -0.04 1.68 1.84 2pyjA1 LYS 555 HE2 0.08 -0.04 0.00 -0.04 2.99 3.00 2pyjA1 LYS 555 HE3 0.04 -0.04 0.05 -0.04 2.99 3.00 2pyjA1 PRO 556 HA 0.01 0.16 0.42 -0.51 4.44 4.52 2pyjA1 PRO 556 HB2 -0.01 -0.00 0.00 -0.04 2.28 2.23 2pyjA1 PRO 556 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.98 2pyjA1 PRO 556 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2pyjA1 PRO 556 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 2pyjA1 PRO 556 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 2pyjA1 PRO 556 HD3 0.00 0.27 0.33 -0.04 3.65 4.21 2pyjA1 LYS 557 H 0.01 0.60 0.36 -0.55 8.42 8.84 2pyjA1 LYS 557 HA 0.02 0.00 0.85 -0.75 4.32 4.43 2pyjA1 LYS 557 HB2 0.03 0.00 -0.06 -0.04 1.87 1.79 2pyjA1 LYS 557 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 2pyjA1 LYS 557 HG2 0.02 0.00 -0.36 -0.04 1.46 1.08 2pyjA1 LYS 557 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 2pyjA1 LYS 557 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 2pyjA1 LYS 557 HD3 0.02 0.00 -0.13 -0.04 1.68 1.53 2pyjA1 LYS 557 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2pyjA1 LYS 557 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2pyjA1 PRO 558 HA 0.04 0.23 0.68 -0.51 4.44 4.89 2pyjA1 PRO 558 HB2 0.03 0.03 -0.07 -0.04 2.28 2.22 2pyjA1 PRO 558 HB3 0.04 -0.03 -0.02 -0.04 2.02 1.97 2pyjA1 PRO 558 HG2 0.01 0.06 0.10 -0.04 2.03 2.15 2pyjA1 PRO 558 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2pyjA1 PRO 558 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 2pyjA1 PRO 558 HD3 0.00 0.16 0.09 -0.04 3.65 3.86 2pyjA1 VAL 559 H 0.03 0.75 0.40 -0.55 8.24 8.87 2pyjA1 VAL 559 HA 0.02 0.16 0.94 -0.75 4.13 4.50 2pyjA1 VAL 559 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 2pyjA1 VAL 559 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 2pyjA1 VAL 559 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 2pyjA1 GLN 560 H 0.03 0.16 0.13 -0.55 8.47 8.24 2pyjA1 GLN 560 HA -0.06 0.13 0.81 -0.75 4.36 4.48 2pyjA1 GLN 560 HB2 0.01 0.02 0.18 -0.04 2.15 2.31 2pyjA1 GLN 560 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.98 2pyjA1 GLN 560 HG2 0.12 -0.07 0.02 -0.04 2.40 2.43 2pyjA1 GLN 560 HG3 0.22 0.09 -0.01 -0.04 2.39 2.65 2pyjA1 GLN 560 HE21 0.14 -0.02 -0.08 -0.04 6.97 6.97 2pyjA1 GLN 560 HE22 0.27 0.02 -0.10 -0.04 7.69 7.83 2pyjA1 VAL 561 H -0.11 0.67 0.40 -0.55 8.24 8.65 2pyjA1 VAL 561 HA -0.05 0.13 0.69 -0.75 4.13 4.15 2pyjA1 VAL 561 HB -0.03 0.19 0.15 -0.04 2.12 2.39 2pyjA1 VAL 561 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.65 2pyjA1 VAL 561 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.62 2pyjA1 PRO 562 HA -0.07 0.28 0.44 -0.51 4.44 4.58 2pyjA1 PRO 562 HB2 -0.02 -0.02 0.08 -0.04 2.28 2.28 2pyjA1 PRO 562 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 2pyjA1 PRO 562 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 2pyjA1 PRO 562 HG3 -0.03 0.26 0.03 -0.04 2.03 2.25 2pyjA1 PRO 562 HD2 -0.03 0.17 0.20 -0.04 3.68 3.98 2pyjA1 PRO 562 HD3 -0.04 0.06 0.11 -0.04 3.65 3.74 2pyjA1 GLY 563 H -0.09 0.22 0.25 -0.55 8.43 8.26 2pyjA1 GLY 563 HA2 -0.05 -0.05 0.41 -0.51 4.01 3.81 2pyjA1 GLY 563 HA3 -0.06 0.39 0.77 -0.51 4.01 4.60 2pyjA1 GLY 564 H -0.28 0.49 -0.37 -0.55 8.43 7.73 2pyjA1 GLY 564 HA2 -0.65 0.02 0.06 -0.51 4.01 2.93 2pyjA1 GLY 564 HA3 -1.82 -0.01 0.42 -0.51 4.01 2.09 2pyjA1 VAL 565 H -0.97 0.18 0.08 -0.55 8.24 6.98 2pyjA1 VAL 565 HA -0.13 0.00 0.94 -0.75 4.13 4.19 2pyjA1 VAL 565 HB -0.32 0.00 0.06 -0.04 2.12 1.82 2pyjA1 VAL 565 HG13 0.19 -0.04 -0.28 -0.04 0.97 0.80 2pyjA1 VAL 565 HG23 -0.13 -0.00 -0.22 -0.04 0.95 0.56 2pyjA1 VAL 566 H 0.02 0.62 0.29 -0.55 8.24 8.62 2pyjA1 VAL 566 HA 0.19 0.17 0.71 -0.75 4.13 4.45 2pyjA1 VAL 566 HB 0.07 0.16 -0.05 -0.04 2.12 2.26 2pyjA1 VAL 566 HG13 0.08 0.01 -0.51 -0.04 0.97 0.51 2pyjA1 VAL 566 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2pyjA1 LEU 567 H 0.07 0.18 0.12 -0.55 8.37 8.19 2pyjA1 LEU 567 HA 0.03 0.23 0.79 -0.75 4.35 4.65 2pyjA1 LEU 567 HB2 0.01 0.01 0.10 -0.04 1.64 1.71 2pyjA1 LEU 567 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 2pyjA1 LEU 567 HG 0.02 -0.03 -0.09 -0.04 1.64 1.49 2pyjA1 LEU 567 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.77 2pyjA1 LEU 567 HD23 0.00 0.00 -0.23 -0.04 0.89 0.62 2pyjA1 VAL 568 H 0.02 0.63 0.32 -0.55 8.24 8.66 2pyjA1 VAL 568 HA 0.01 0.16 0.74 -0.75 4.13 4.29 2pyjA1 VAL 568 HB 0.01 0.01 0.08 -0.04 2.12 2.17 2pyjA1 VAL 568 HG13 0.01 0.00 -0.16 -0.04 0.97 0.79 2pyjA1 VAL 568 HG23 0.01 0.05 -0.16 -0.04 0.95 0.81 2pyjA1 ASP 569 H 0.01 0.15 0.09 -0.55 8.40 8.09 2pyjA1 ASP 569 HA 0.02 0.17 0.58 -0.75 4.63 4.64 2pyjA1 ASP 569 HB2 0.01 -0.03 0.07 -0.04 2.71 2.72 2pyjA1 ASP 569 HB3 0.01 0.14 -0.27 -0.04 2.70 2.55 2pyjA1 ASP 570 H 0.03 0.74 0.28 -0.55 8.40 8.90 2pyjA1 ASP 570 HA 0.02 0.11 0.69 -0.75 4.63 4.69 2pyjA1 ASP 570 HB2 0.03 -0.03 -0.03 -0.04 2.71 2.63 2pyjA1 ASP 570 HB3 0.05 0.06 -0.01 -0.04 2.70 2.75 2pyjA1 THR 571 H 0.03 0.14 0.15 -0.55 8.28 8.04 2pyjA1 THR 571 HA 0.05 0.22 1.03 -0.75 4.39 4.94 2pyjA1 THR 571 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 2pyjA1 THR 571 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 2pyjA1 PHE 572 H 0.18 0.46 0.29 -0.55 8.34 8.72 2pyjA1 PHE 572 HA 0.03 0.15 0.42 -0.75 4.62 4.47 2pyjA1 PHE 572 HB2 0.04 0.05 0.07 -0.04 3.15 3.28 2pyjA1 PHE 572 HB3 0.09 -0.06 0.12 -0.04 3.06 3.17 2pyjA1 PHE 572 HD2 0.11 0.01 -0.24 -0.04 7.28 7.13 2pyjA1 PHE 572 HE2 0.02 0.01 -0.14 -0.04 7.38 7.24 2pyjA1 PHE 572 HZ 0.00 0.08 -0.15 -0.04 7.32 7.21 2pyjA1 THR 573 H -0.49 0.25 0.04 -0.55 8.28 7.54 2pyjA1 THR 573 HA -0.01 0.40 1.03 -0.75 4.39 5.05 2pyjA1 THR 573 HB -0.16 -0.05 -0.01 -0.04 4.32 4.06 2pyjA1 THR 573 HG23 -0.06 0.03 -0.33 -0.04 1.22 0.82 2pyjA1 ILE 574 H 0.08 0.68 0.16 -0.55 8.25 8.62 2pyjA1 ILE 574 HA -0.18 0.07 0.66 -0.75 4.18 3.97 2pyjA1 ILE 574 HB -0.00 -0.01 0.27 -0.04 1.89 2.11 2pyjA1 ILE 574 HG12 0.18 0.01 -0.08 -0.04 1.49 1.55 2pyjA1 ILE 574 HG13 0.26 0.05 -0.03 -0.04 1.21 1.46 2pyjA1 ILE 574 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.60 2pyjA1 ILE 574 HD13 -0.28 0.02 -0.09 -0.04 0.88 0.48 2pyjA1 LYS 575 H -0.15 0.27 0.07 -0.55 8.42 8.06 2pyjA1 LYS 575 HA -0.06 0.15 0.32 -0.75 4.32 3.98 2pyjA1 LYS 575 HB2 -0.09 0.02 0.09 -0.04 1.87 1.85 2pyjA1 LYS 575 HB3 -0.06 0.02 0.04 -0.04 1.79 1.75 2pyjA1 LYS 575 HG2 -0.08 -0.00 -0.15 -0.04 1.46 1.18 2pyjA1 LYS 575 HG3 -0.15 0.16 -0.06 -0.04 1.46 1.36 2pyjA1 LYS 575 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.58 2pyjA1 LYS 575 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 2pyjA1 LYS 575 HE2 -0.09 0.01 0.02 -0.04 2.99 2.88 2pyjA1 LYS 575 HE3 -0.07 -0.00 0.02 -0.04 2.99 2.90