============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. TRP 4 1.040 9.486 49.741 25.613 -99.200 -91.000 TRP6 4 1.020 11.423 49.066 26.787 -99.200 -91.000 PHE 24 1.000 14.968 34.790 30.994 -99.200 -91.000 TRP 26 1.040 23.535 39.517 28.882 -99.200 -91.000 TRP6 26 1.020 23.310 40.661 30.938 -99.200 -91.000 TYR 27 0.840 23.518 32.345 31.749 -99.200 -91.000 TYR 31 0.840 17.933 31.561 30.381 -99.200 -91.000 TYR 33 0.840 16.162 26.035 19.381 -99.200 -91.000 HIS 38 0.900 5.205 28.261 10.714 -99.200 -91.000 TYR 42 0.840 0.166 24.546 18.987 -99.200 -91.000 PHE 50 1.000 17.556 26.608 30.421 -99.200 -91.000 TYR 52 0.840 11.191 26.843 29.411 -99.200 -91.000 PHE 57 1.000 10.761 35.865 26.333 -99.200 -91.000 HIS 59 0.900 4.135 37.531 15.144 -99.200 -91.000 TRP 65 1.040 3.370 34.654 23.420 -99.200 -91.000 TRP6 65 1.020 2.250 34.032 21.439 -99.200 -91.000 PHE 71 1.000 11.253 38.794 41.559 -99.200 -91.000 PHE 78 1.000 2.075 26.297 56.474 -99.200 -91.000 TYR 89 0.840 4.736 8.406 63.041 -99.200 -91.000 TYR 90 0.840 3.502 15.952 59.444 -99.200 -91.000 HIS 92 0.900 -1.958 18.980 59.354 -99.200 -91.000 TRP 96 1.040 1.956 12.946 67.898 -99.200 -91.000 TRP6 96 1.020 3.845 14.353 67.729 -99.200 -91.000 PHE 116 1.000 20.196 13.401 49.240 -99.200 -91.000 TRP 119 1.040 13.105 12.710 56.307 -99.200 -91.000 TRP6 119 1.020 11.779 10.966 57.182 -99.200 -91.000 HIS 123 0.900 1.768 22.186 56.785 -99.200 -91.000 TYR 137 0.840 11.947 26.312 60.517 -99.200 -91.000 TRP 143 1.040 4.964 27.583 42.620 -99.200 -91.000 TRP6 143 1.020 6.625 25.919 42.419 -99.200 -91.000 TRP 154 1.040 4.602 30.765 29.082 -99.200 -91.000 TRP6 154 1.020 5.393 30.964 31.301 -99.200 -91.000 HIS 156 0.900 -2.911 23.567 25.736 -99.200 -91.000 TRP 163 1.040 -8.614 40.580 27.712 -99.200 -91.000 TRP6 163 1.020 -6.524 41.013 28.719 -99.200 -91.000 TRP 166 1.040 -2.708 35.827 26.077 -99.200 -91.000 TRP6 166 1.020 -2.482 37.422 27.814 -99.200 -91.000 TRP 179 1.040 1.842 34.769 31.086 -99.200 -91.000 TRP6 179 1.020 0.346 33.226 30.120 -99.200 -91.000 TYR 180 0.840 4.020 42.459 30.711 -99.200 -91.000 TYR 181 0.840 -4.342 40.391 23.838 -99.200 -91.000 TYR 190 0.840 0.416 43.639 34.527 -99.200 -91.000 HIS 192 0.900 1.560 39.409 39.953 -99.200 -91.000 TYR 196 0.840 0.029 35.300 43.500 -99.200 -91.000 HIS 203 0.900 0.381 32.762 57.011 -99.200 -91.000 TRP 215 1.040 -1.281 29.701 62.883 -99.200 -91.000 TRP6 215 1.020 -2.052 31.869 62.381 -99.200 -91.000 TRP 217 1.040 -1.054 28.948 52.683 -99.200 -91.000 TRP6 217 1.020 0.110 28.089 50.843 -99.200 -91.000 PHE 223 1.000 -7.171 35.023 35.720 -99.200 -91.000 TYR 230 0.840 -8.697 44.424 26.371 -99.200 -91.000 TYR 236 0.840 3.003 54.415 29.643 -99.200 -91.000 TRP 240 1.040 13.926 46.817 34.427 -99.200 -91.000 TRP6 240 1.020 15.189 48.704 33.837 -99.200 -91.000 TYR 248 0.840 -0.043 41.361 44.174 -99.200 -91.000 PHE 254 1.000 17.852 38.948 53.316 -99.200 -91.000 PHE 256 1.000 11.230 42.144 44.488 -99.200 -91.000 TRP 258 1.040 7.626 45.395 43.871 -99.200 -91.000 TRP6 258 1.020 5.900 43.798 43.897 -99.200 -91.000 TRP 283 1.040 15.617 48.197 18.760 -99.200 -91.000 TRP6 283 1.020 15.098 45.940 19.156 -99.200 -91.000 PHE 299 1.000 19.683 57.891 46.956 -99.200 -91.000 TRP 326 1.040 26.462 61.726 33.804 -99.200 -91.000 TRP6 326 1.020 26.263 60.084 35.468 -99.200 -91.000 TRP 339 1.040 30.849 53.764 31.816 -99.200 -91.000 TRP6 339 1.020 30.212 52.649 33.775 -99.200 -91.000 TRP 350 1.040 26.710 60.770 49.168 -99.200 -91.000 TRP6 350 1.020 24.438 60.262 48.803 -99.200 -91.000 PHE 367 1.000 20.454 38.957 61.749 -99.200 -91.000 TRP 370 1.040 21.189 39.729 55.605 -99.200 -91.000 TRP6 370 1.020 19.179 39.164 56.705 -99.200 -91.000 TYR 371 0.840 18.899 45.487 55.679 -99.200 -91.000 TYR 376 0.840 26.397 52.552 41.349 -99.200 -91.000 TYR 397 0.840 13.207 58.076 47.067 -99.200 -91.000 PHE 414 1.000 19.540 60.884 57.483 -99.200 -91.000 TRP 431 1.040 38.207 65.733 47.533 -99.200 -91.000 TRP6 431 1.020 38.205 66.205 45.242 -99.200 -91.000 TYR 438 0.840 39.756 57.258 39.666 -99.200 -91.000 TRP 445 1.040 38.947 62.406 39.290 -99.200 -91.000 TRP6 445 1.020 37.480 62.316 41.118 -99.200 -91.000 PHE 454 1.000 26.692 37.520 25.139 -99.200 -91.000 PHE 459 1.000 19.180 28.771 36.252 -99.200 -91.000 PHE 460 1.000 20.003 24.936 37.251 -99.200 -91.000 HIS 472 0.900 35.007 38.050 28.481 -99.200 -91.000 TYR 476 0.840 25.485 45.511 32.913 -99.200 -91.000 PHE 488 1.000 0.030 42.181 16.482 -99.200 -91.000 TRP 500 1.040 12.627 43.863 12.873 -99.200 -91.000 TRP6 500 1.020 10.615 45.102 12.976 -99.200 -91.000 PHE 510 1.000 27.569 19.895 15.530 -99.200 -91.000 HIS 520 0.900 23.006 30.157 10.498 -99.200 -91.000 TYR 521 0.840 30.031 28.543 18.630 -99.200 -91.000 TYR 528 0.840 22.816 41.435 23.524 -99.200 -91.000 PHE 531 1.000 22.125 49.215 22.548 -99.200 -91.000 TRP 537 1.040 11.963 35.702 7.733 -99.200 -91.000 TRP6 537 1.020 11.425 37.884 7.000 -99.200 -91.000 HIS 546 0.900 13.127 36.491 3.761 -99.200 -91.000 HIS 554 0.900 8.543 11.532 3.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnmB1 SER 1 HA -0.00 0.04 0.37 -0.75 4.49 4.15 1pnmB1 SER 1 HB2 0.16 -0.14 0.17 -0.04 3.95 4.09 1pnmB1 SER 1 HB3 0.00 0.14 -0.04 -0.04 3.93 3.99 1pnmB1 ASN 2 H -0.22 0.41 0.19 -0.55 8.53 8.36 1pnmB1 ASN 2 HA -0.04 0.39 1.15 -0.75 4.76 5.50 1pnmB1 ASN 2 HB2 -0.23 -0.04 0.15 -0.04 2.88 2.72 1pnmB1 ASN 2 HB3 -1.34 -0.02 0.07 -0.04 2.79 1.47 1pnmB1 ASN 2 HD21 -0.72 0.06 -0.01 -0.04 7.03 6.32 1pnmB1 ASN 2 HD22 -2.83 0.00 -0.03 -0.04 7.74 4.84 1pnmB1 MET 3 H -0.03 0.49 0.36 -0.55 8.47 8.75 1pnmB1 MET 3 HA -0.50 0.23 0.81 -0.75 4.52 4.30 1pnmB1 MET 3 HB2 -0.41 0.07 -0.17 -0.04 2.15 1.60 1pnmB1 MET 3 HB3 -0.54 -0.06 -0.10 -0.04 2.03 1.29 1pnmB1 MET 3 HG2 -1.63 -0.05 -0.26 -0.04 2.63 0.65 1pnmB1 MET 3 HG3 -0.43 0.01 -0.41 -0.04 2.56 1.69 1pnmB1 MET 3 HE3 0.05 -0.00 -0.21 -0.04 2.10 1.90 1pnmB1 TRP 4 H -0.52 0.65 0.32 -0.55 7.97 7.88 1pnmB1 TRP 4 HA -0.05 0.32 0.90 -0.75 4.62 5.04 1pnmB1 TRP 4 HB2 -0.07 0.02 -0.03 -0.04 3.23 3.12 1pnmB1 TRP 4 HB3 -0.10 -0.02 0.08 -0.04 3.23 3.15 1pnmB1 TRP 4 HD1 -0.09 -0.03 -0.10 -0.04 7.22 6.95 1pnmB1 TRP 4 HE1 -0.15 0.51 0.08 -0.04 10.20 10.60 1pnmB1 TRP 4 HE3 -0.23 -0.03 -0.38 -0.04 7.59 6.91 1pnmB1 TRP 4 HZ2 -0.33 -0.01 -0.14 -0.04 7.44 6.91 1pnmB1 TRP 4 HZ3 -0.51 -0.01 -0.14 -0.04 7.13 6.43 1pnmB1 TRP 4 HH2 -0.39 0.03 -0.19 -0.04 7.19 6.60 1pnmB1 VAL 5 H 0.20 0.73 0.33 -0.55 8.24 8.95 1pnmB1 VAL 5 HA 0.07 0.25 1.07 -0.75 4.13 4.77 1pnmB1 VAL 5 HB 0.17 -0.09 0.13 -0.04 2.12 2.29 1pnmB1 VAL 5 HG13 0.12 0.03 -0.06 -0.04 0.97 1.02 1pnmB1 VAL 5 HG23 0.14 0.01 -0.14 -0.04 0.95 0.93 1pnmB1 ILE 6 H 0.11 0.70 0.31 -0.55 8.25 8.82 1pnmB1 ILE 6 HA 0.14 0.21 0.96 -0.75 4.18 4.74 1pnmB1 ILE 6 HB 0.11 -0.06 0.12 -0.04 1.89 2.02 1pnmB1 ILE 6 HG12 0.05 0.11 -0.11 -0.04 1.49 1.50 1pnmB1 ILE 6 HG13 0.17 -0.09 -0.42 -0.04 1.21 0.83 1pnmB1 ILE 6 HG23 0.06 0.02 -0.23 -0.04 0.93 0.73 1pnmB1 ILE 6 HD13 0.15 -0.00 -0.15 -0.04 0.88 0.83 1pnmB1 GLY 7 H 0.07 0.71 0.28 -0.55 8.43 8.95 1pnmB1 GLY 7 HA2 0.02 0.12 0.59 -0.51 4.01 4.23 1pnmB1 GLY 7 HA3 0.00 -0.05 0.40 -0.51 4.01 3.85 1pnmB1 LYS 8 H -0.01 0.32 0.37 -0.55 8.42 8.54 1pnmB1 LYS 8 HA 0.01 0.22 0.56 -0.75 4.32 4.36 1pnmB1 LYS 8 HB2 -0.02 -0.13 0.26 -0.04 1.87 1.93 1pnmB1 LYS 8 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.70 1pnmB1 LYS 8 HG2 -0.00 -0.01 0.15 -0.04 1.46 1.56 1pnmB1 LYS 8 HG3 -0.02 0.02 0.29 -0.04 1.46 1.72 1pnmB1 LYS 8 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1pnmB1 LYS 8 HD3 -0.02 0.03 0.08 -0.04 1.68 1.74 1pnmB1 LYS 8 HE2 -0.06 0.14 -0.03 -0.04 2.99 3.00 1pnmB1 LYS 8 HE3 -0.06 -0.03 0.05 -0.04 2.99 2.91 1pnmB1 SER 9 H -0.00 0.03 -0.07 -0.55 8.46 7.87 1pnmB1 SER 9 HA 0.00 0.10 0.57 -0.75 4.49 4.41 1pnmB1 SER 9 HB2 0.00 0.03 0.12 -0.04 3.95 4.07 1pnmB1 SER 9 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.92 1pnmB1 LYS 10 H 0.03 0.17 -0.18 -0.55 8.42 7.88 1pnmB1 LYS 10 HA 0.02 0.34 0.88 -0.75 4.32 4.80 1pnmB1 LYS 10 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 1pnmB1 LYS 10 HB3 0.05 -0.10 -0.07 -0.04 1.79 1.63 1pnmB1 LYS 10 HG2 0.05 0.10 0.02 -0.04 1.46 1.59 1pnmB1 LYS 10 HG3 0.15 -0.02 -0.02 -0.04 1.46 1.53 1pnmB1 LYS 10 HD2 -0.02 -0.17 -0.05 -0.04 1.69 1.41 1pnmB1 LYS 10 HD3 -0.01 0.12 0.03 -0.04 1.68 1.78 1pnmB1 LYS 10 HE2 0.11 -0.07 -0.05 -0.04 2.99 2.93 1pnmB1 LYS 10 HE3 -0.16 0.03 -0.08 -0.04 2.99 2.73 1pnmB1 ALA 11 H 0.03 0.29 -0.09 -0.55 8.40 8.08 1pnmB1 ALA 11 HA 0.03 0.10 0.66 -0.75 4.34 4.37 1pnmB1 ALA 11 HB3 0.04 0.00 -0.29 -0.04 1.41 1.12 1pnmB1 GLN 12 H 0.02 0.60 0.16 -0.55 8.47 8.70 1pnmB1 GLN 12 HA 0.01 0.17 0.83 -0.75 4.36 4.61 1pnmB1 GLN 12 HB2 0.00 0.06 -0.31 -0.04 2.15 1.85 1pnmB1 GLN 12 HB3 0.00 -0.10 -0.39 -0.04 2.02 1.49 1pnmB1 GLN 12 HG2 -0.01 -0.01 -0.16 -0.04 2.40 2.18 1pnmB1 GLN 12 HG3 0.00 -0.07 -0.21 -0.04 2.39 2.07 1pnmB1 GLN 12 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1pnmB1 GLN 12 HE22 0.00 -0.05 -0.07 -0.04 7.69 7.52 1pnmB1 ASP 13 H 0.01 0.25 0.11 -0.55 8.40 8.23 1pnmB1 ASP 13 HA 0.02 0.06 0.33 -0.75 4.63 4.28 1pnmB1 ASP 13 HB2 0.01 0.18 0.06 -0.04 2.71 2.93 1pnmB1 ASP 13 HB3 0.02 -0.15 0.27 -0.04 2.70 2.80 1pnmB1 ALA 14 H 0.03 0.42 -0.12 -0.55 8.40 8.18 1pnmB1 ALA 14 HA 0.05 0.31 0.25 -0.75 4.34 4.19 1pnmB1 ALA 14 HB3 0.06 0.02 -0.12 -0.04 1.41 1.33 1pnmB1 LYS 15 H 0.08 0.72 0.27 -0.55 8.42 8.93 1pnmB1 LYS 15 HA 0.03 0.21 0.93 -0.75 4.32 4.73 1pnmB1 LYS 15 HB2 0.07 0.09 -0.05 -0.04 1.87 1.94 1pnmB1 LYS 15 HB3 0.02 -0.12 -0.19 -0.04 1.79 1.46 1pnmB1 LYS 15 HG2 0.03 0.02 -0.06 -0.04 1.46 1.41 1pnmB1 LYS 15 HG3 0.04 0.06 -0.04 -0.04 1.46 1.47 1pnmB1 LYS 15 HD2 0.02 0.13 0.02 -0.04 1.69 1.81 1pnmB1 LYS 15 HD3 0.01 0.06 -0.17 -0.04 1.68 1.54 1pnmB1 LYS 15 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1pnmB1 LYS 15 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1pnmB1 ALA 16 H 0.11 0.28 0.18 -0.55 8.40 8.42 1pnmB1 ALA 16 HA 0.07 0.46 0.61 -0.75 4.34 4.73 1pnmB1 ALA 16 HB3 0.11 -0.02 0.01 -0.04 1.41 1.47 1pnmB1 ILE 17 H 0.08 0.63 0.30 -0.55 8.25 8.71 1pnmB1 ILE 17 HA 0.05 0.23 0.92 -0.75 4.18 4.62 1pnmB1 ILE 17 HB 0.08 -0.01 0.06 -0.04 1.89 1.99 1pnmB1 ILE 17 HG12 0.06 -0.06 -0.10 -0.04 1.49 1.35 1pnmB1 ILE 17 HG13 0.07 -0.03 -0.54 -0.04 1.21 0.67 1pnmB1 ILE 17 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.77 1pnmB1 ILE 17 HD13 0.05 0.01 -0.28 -0.04 0.88 0.61 1pnmB1 MET 18 H -0.00 0.56 0.30 -0.55 8.47 8.78 1pnmB1 MET 18 HA -0.04 0.24 1.06 -0.75 4.52 5.03 1pnmB1 MET 18 HB2 0.03 -0.03 -0.13 -0.04 2.15 1.98 1pnmB1 MET 18 HB3 -0.04 -0.07 0.10 -0.04 2.03 1.98 1pnmB1 MET 18 HG2 -0.09 0.03 -0.36 -0.04 2.63 2.17 1pnmB1 MET 18 HG3 -0.03 0.04 -0.14 -0.04 2.56 2.39 1pnmB1 MET 18 HE3 0.12 0.03 -0.48 -0.04 2.10 1.73 1pnmB1 VAL 19 H -0.36 0.74 0.32 -0.55 8.24 8.38 1pnmB1 VAL 19 HA -0.30 0.28 1.00 -0.75 4.13 4.36 1pnmB1 VAL 19 HB -1.76 -0.03 0.14 -0.04 2.12 0.43 1pnmB1 VAL 19 HG13 -0.65 0.02 -0.10 -0.04 0.97 0.19 1pnmB1 VAL 19 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.63 1pnmB1 ASN 20 H -0.36 0.58 0.36 -0.55 8.53 8.56 1pnmB1 ASN 20 HA -0.46 0.20 0.97 -0.75 4.76 4.71 1pnmB1 ASN 20 HB2 -0.16 -0.05 -0.10 -0.04 2.88 2.54 1pnmB1 ASN 20 HB3 -0.21 -0.05 0.12 -0.04 2.79 2.61 1pnmB1 ASN 20 HD21 0.06 0.29 0.05 -0.04 7.03 7.39 1pnmB1 ASN 20 HD22 -0.22 0.15 0.23 -0.04 7.74 7.86 1pnmB1 GLY 21 H -0.38 0.74 0.26 -0.55 8.43 8.50 1pnmB1 GLY 21 HA2 -0.30 0.37 0.92 -0.51 4.01 4.49 1pnmB1 GLY 21 HA3 -0.33 -0.11 0.40 -0.51 4.01 3.47 1pnmB1 PRO 22 HA -0.30 0.06 0.48 -0.51 4.44 4.17 1pnmB1 PRO 22 HB2 -0.70 -0.01 -0.00 -0.04 2.28 1.53 1pnmB1 PRO 22 HB3 -0.10 0.11 0.09 -0.04 2.02 2.07 1pnmB1 PRO 22 HG2 -0.30 -0.11 0.16 -0.04 2.03 1.74 1pnmB1 PRO 22 HG3 -1.31 0.02 0.01 -0.04 2.03 0.71 1pnmB1 PRO 22 HD2 -0.41 0.46 0.17 -0.04 3.68 3.85 1pnmB1 PRO 22 HD3 -0.55 0.07 -0.05 -0.04 3.65 3.08 1pnmB1 GLN 23 H -0.44 0.21 0.25 -0.55 8.47 7.96 1pnmB1 GLN 23 HA -0.42 0.05 1.05 -0.75 4.36 4.28 1pnmB1 GLN 23 HB2 -0.05 0.11 0.24 -0.04 2.15 2.42 1pnmB1 GLN 23 HB3 -0.13 -0.10 0.07 -0.04 2.02 1.81 1pnmB1 GLN 23 HG2 -0.07 0.25 -0.25 -0.04 2.40 2.29 1pnmB1 GLN 23 HG3 -0.07 0.12 -0.16 -0.04 2.39 2.24 1pnmB1 GLN 23 HE21 0.48 -0.03 -0.17 -0.04 6.97 7.21 1pnmB1 GLN 23 HE22 0.28 0.24 -0.11 -0.04 7.69 8.06 1pnmB1 PHE 24 H -0.44 0.21 0.26 -0.55 8.34 7.81 1pnmB1 PHE 24 HA -0.28 0.22 1.03 -0.75 4.62 4.84 1pnmB1 PHE 24 HB2 -0.93 0.07 0.03 -0.04 3.15 2.29 1pnmB1 PHE 24 HB3 -0.94 -0.01 0.17 -0.04 3.06 2.23 1pnmB1 PHE 24 HD2 -0.25 0.04 -0.05 -0.04 7.28 6.97 1pnmB1 PHE 24 HE2 0.15 0.00 -0.08 -0.04 7.38 7.41 1pnmB1 PHE 24 HZ 0.48 0.01 -0.07 -0.04 7.32 7.70 1pnmB1 GLY 25 H -0.75 -0.02 0.13 -0.55 8.43 7.24 1pnmB1 GLY 25 HA2 -0.43 0.22 0.39 -0.51 4.01 3.68 1pnmB1 GLY 25 HA3 -0.16 0.21 0.89 -0.51 4.01 4.44 1pnmB1 TRP 26 H -0.29 0.31 0.20 -0.55 7.97 7.63 1pnmB1 TRP 26 HA -0.30 0.10 0.94 -0.75 4.62 4.60 1pnmB1 TRP 26 HB2 -0.52 0.21 0.17 -0.04 3.23 3.05 1pnmB1 TRP 26 HB3 -1.13 -0.04 0.03 -0.04 3.23 2.05 1pnmB1 TRP 26 HD1 -0.63 0.01 0.03 -0.04 7.22 6.59 1pnmB1 TRP 26 HE1 0.06 0.13 -0.17 -0.04 10.20 10.18 1pnmB1 TRP 26 HE3 -0.15 0.06 -0.04 -0.04 7.59 7.42 1pnmB1 TRP 26 HZ2 -0.10 0.16 -0.01 -0.04 7.44 7.45 1pnmB1 TRP 26 HZ3 0.14 0.05 -0.36 -0.04 7.13 6.92 1pnmB1 TRP 26 HH2 0.05 -0.04 -0.22 -0.04 7.19 6.94 1pnmB1 TYR 27 H 0.19 0.18 0.17 -0.55 8.29 8.28 1pnmB1 TYR 27 HA 0.18 0.16 0.78 -0.75 4.56 4.92 1pnmB1 TYR 27 HB2 0.13 -0.05 -0.14 -0.04 3.06 2.96 1pnmB1 TYR 27 HB3 0.12 0.15 -0.07 -0.04 2.98 3.13 1pnmB1 TYR 27 HD2 0.15 0.12 -0.12 -0.04 7.15 7.26 1pnmB1 TYR 27 HE2 0.04 0.14 -0.19 -0.04 6.85 6.79 1pnmB1 ALA 28 H 0.24 0.81 -0.06 -0.55 8.40 8.84 1pnmB1 ALA 28 HA 0.03 -0.02 0.61 -0.75 4.34 4.20 1pnmB1 ALA 28 HB3 0.03 -0.02 -0.17 -0.04 1.41 1.20 1pnmB1 PRO 29 HA -0.09 0.02 0.33 -0.51 4.44 4.19 1pnmB1 PRO 29 HB2 -0.01 0.11 -0.07 -0.04 2.28 2.27 1pnmB1 PRO 29 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.97 1pnmB1 PRO 29 HG2 0.01 0.04 0.03 -0.04 2.03 2.08 1pnmB1 PRO 29 HG3 0.05 -0.04 0.13 -0.04 2.03 2.13 1pnmB1 PRO 29 HD2 0.04 0.11 0.25 -0.04 3.68 4.03 1pnmB1 PRO 29 HD3 0.05 0.09 0.26 -0.04 3.65 4.02 1pnmB1 ALA 30 H -0.04 0.06 0.03 -0.55 8.40 7.90 1pnmB1 ALA 30 HA 0.09 0.16 0.41 -0.75 4.34 4.26 1pnmB1 ALA 30 HB3 -0.00 -0.03 -0.12 -0.04 1.41 1.21 1pnmB1 TYR 31 H 0.18 0.13 0.18 -0.55 8.29 8.23 1pnmB1 TYR 31 HA -0.30 0.09 0.43 -0.75 4.56 4.02 1pnmB1 TYR 31 HB2 0.11 0.06 0.07 -0.04 3.06 3.27 1pnmB1 TYR 31 HB3 -0.05 -0.05 0.05 -0.04 2.98 2.89 1pnmB1 TYR 31 HD2 -0.43 0.00 -0.10 -0.04 7.15 6.58 1pnmB1 TYR 31 HE2 -0.61 -0.04 0.00 -0.04 6.85 6.16 1pnmB1 THR 32 H 0.05 0.07 -0.11 -0.55 8.28 7.74 1pnmB1 THR 32 HA -0.14 0.13 0.77 -0.75 4.39 4.40 1pnmB1 THR 32 HB 0.11 -0.12 -0.28 -0.04 4.32 3.98 1pnmB1 THR 32 HG23 0.25 0.00 -0.22 -0.04 1.22 1.22 1pnmB1 TYR 33 H 0.05 0.38 0.19 -0.55 8.29 8.35 1pnmB1 TYR 33 HA -0.05 0.15 0.82 -0.75 4.56 4.72 1pnmB1 TYR 33 HB2 -0.12 0.03 -0.14 -0.04 3.06 2.78 1pnmB1 TYR 33 HB3 -0.10 -0.04 0.12 -0.04 2.98 2.92 1pnmB1 TYR 33 HD2 -0.05 -0.00 -0.16 -0.04 7.15 6.89 1pnmB1 TYR 33 HE2 -0.02 -0.05 -0.00 -0.04 6.85 6.73 1pnmB1 GLY 34 H -0.45 0.15 0.14 -0.55 8.43 7.72 1pnmB1 GLY 34 HA2 -0.10 0.22 0.73 -0.51 4.01 4.34 1pnmB1 GLY 34 HA3 -0.21 -0.03 0.34 -0.51 4.01 3.60 1pnmB1 ILE 35 H -0.05 0.60 0.31 -0.55 8.25 8.57 1pnmB1 ILE 35 HA -0.01 0.01 0.52 -0.75 4.18 3.95 1pnmB1 ILE 35 HB 0.22 0.11 -0.21 -0.04 1.89 1.97 1pnmB1 ILE 35 HG12 0.04 0.01 -0.19 -0.04 1.49 1.31 1pnmB1 ILE 35 HG13 0.01 0.05 -0.31 -0.04 1.21 0.91 1pnmB1 ILE 35 HG23 0.08 0.02 -0.24 -0.04 0.93 0.74 1pnmB1 ILE 35 HD13 0.09 -0.02 0.02 -0.04 0.88 0.92 1pnmB1 GLY 36 H 0.01 0.23 0.18 -0.55 8.43 8.31 1pnmB1 GLY 36 HA2 -0.08 0.29 0.91 -0.51 4.01 4.61 1pnmB1 GLY 36 HA3 0.05 -0.00 0.40 -0.51 4.01 3.95 1pnmB1 LEU 37 H -0.35 0.49 0.17 -0.55 8.37 8.13 1pnmB1 LEU 37 HA -0.15 0.10 0.80 -0.75 4.35 4.35 1pnmB1 LEU 37 HB2 -0.13 -0.05 0.04 -0.04 1.64 1.46 1pnmB1 LEU 37 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.47 1pnmB1 LEU 37 HG -0.08 -0.05 -0.47 -0.04 1.64 0.99 1pnmB1 LEU 37 HD13 -0.20 0.02 -0.10 -0.04 0.93 0.61 1pnmB1 LEU 37 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.73 1pnmB1 HIS 38 H -0.02 0.23 0.03 -0.55 8.41 8.10 1pnmB1 HIS 38 HA 0.09 0.28 0.87 -0.75 4.63 5.11 1pnmB1 HIS 38 HB2 0.04 -0.03 0.17 -0.04 3.26 3.40 1pnmB1 HIS 38 HB3 0.05 -0.02 0.11 -0.04 3.20 3.29 1pnmB1 HIS 38 HD2 0.03 0.02 -0.16 -0.04 6.97 6.82 1pnmB1 HIS 38 HE1 0.03 0.06 -0.02 -0.04 7.75 7.77 1pnmB1 GLY 39 H 0.15 0.76 0.19 -0.55 8.43 8.99 1pnmB1 GLY 39 HA2 0.09 -0.05 0.34 -0.51 4.01 3.89 1pnmB1 GLY 39 HA3 0.09 0.16 0.72 -0.51 4.01 4.48 1pnmB1 ALA 40 H 0.07 0.15 0.15 -0.55 8.40 8.22 1pnmB1 ALA 40 HA 0.05 0.03 0.32 -0.75 4.34 3.99 1pnmB1 ALA 40 HB3 0.15 0.05 -0.01 -0.04 1.41 1.57 1pnmB1 GLY 41 H 0.03 0.03 -0.24 -0.55 8.43 7.71 1pnmB1 GLY 41 HA2 -0.05 -0.02 0.26 -0.51 4.01 3.69 1pnmB1 GLY 41 HA3 -0.18 0.16 0.64 -0.51 4.01 4.13 1pnmB1 TYR 42 H 0.11 0.37 -0.33 -0.55 8.29 7.90 1pnmB1 TYR 42 HA 0.06 0.15 0.59 -0.75 4.56 4.60 1pnmB1 TYR 42 HB2 0.01 0.09 -0.05 -0.04 3.06 3.08 1pnmB1 TYR 42 HB3 0.01 0.00 -0.13 -0.04 2.98 2.83 1pnmB1 TYR 42 HD2 0.03 0.06 -0.12 -0.04 7.15 7.09 1pnmB1 TYR 42 HE2 0.03 0.08 -0.10 -0.04 6.85 6.82 1pnmB1 ASP 43 H 0.19 0.25 -0.02 -0.55 8.40 8.26 1pnmB1 ASP 43 HA 0.11 0.16 0.73 -0.75 4.63 4.88 1pnmB1 ASP 43 HB2 0.13 -0.03 -0.16 -0.04 2.71 2.61 1pnmB1 ASP 43 HB3 0.13 0.06 0.17 -0.04 2.70 3.03 1pnmB1 VAL 44 H -0.09 0.56 0.31 -0.55 8.24 8.47 1pnmB1 VAL 44 HA 0.00 0.29 1.11 -0.75 4.13 4.78 1pnmB1 VAL 44 HB 0.19 0.07 0.10 -0.04 2.12 2.44 1pnmB1 VAL 44 HG13 0.38 -0.04 -0.14 -0.04 0.97 1.13 1pnmB1 VAL 44 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.87 1pnmB1 THR 45 H -0.20 0.53 0.41 -0.55 8.28 8.47 1pnmB1 THR 45 HA -0.06 0.22 1.09 -0.75 4.39 4.88 1pnmB1 THR 45 HB -0.14 -0.10 -0.22 -0.04 4.32 3.82 1pnmB1 THR 45 HG23 -0.02 -0.03 0.12 -0.04 1.22 1.25 1pnmB1 GLY 46 H -0.05 0.38 0.28 -0.55 8.43 8.50 1pnmB1 GLY 46 HA2 -0.04 -0.05 0.37 -0.51 4.01 3.78 1pnmB1 GLY 46 HA3 -0.01 0.31 0.78 -0.51 4.01 4.58 1pnmB1 ASN 47 H 0.13 0.75 0.37 -0.55 8.53 9.23 1pnmB1 ASN 47 HA 0.04 0.36 0.64 -0.75 4.76 5.05 1pnmB1 ASN 47 HB2 0.03 -0.07 -0.33 -0.04 2.88 2.48 1pnmB1 ASN 47 HB3 0.01 -0.00 -0.34 -0.04 2.79 2.42 1pnmB1 ASN 47 HD21 0.05 0.03 -0.16 -0.04 7.03 6.91 1pnmB1 ASN 47 HD22 0.04 -0.04 -0.22 -0.04 7.74 7.48 1pnmB1 THR 48 H 0.07 0.36 0.24 -0.55 8.28 8.39 1pnmB1 THR 48 HA -0.02 0.06 0.69 -0.75 4.39 4.37 1pnmB1 THR 48 HB 0.01 -0.02 -0.40 -0.04 4.32 3.87 1pnmB1 THR 48 HG23 -0.03 0.08 -0.20 -0.04 1.22 1.03 1pnmB1 PRO 49 HA -0.40 0.18 0.47 -0.51 4.44 4.19 1pnmB1 PRO 49 HB2 -0.47 0.04 0.01 -0.04 2.28 1.82 1pnmB1 PRO 49 HB3 -0.35 0.06 0.04 -0.04 2.02 1.73 1pnmB1 PRO 49 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1pnmB1 PRO 49 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1pnmB1 PRO 49 HD2 -0.24 0.14 0.22 -0.04 3.68 3.75 1pnmB1 PRO 49 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 1pnmB1 PHE 50 H -0.74 0.58 0.32 -0.55 8.34 7.96 1pnmB1 PHE 50 HA -0.33 0.09 0.32 -0.75 4.62 3.95 1pnmB1 PHE 50 HB2 -0.60 0.05 -0.28 -0.04 3.15 2.28 1pnmB1 PHE 50 HB3 -0.22 -0.01 0.14 -0.04 3.06 2.93 1pnmB1 PHE 50 HD2 -0.36 -0.02 -0.08 -0.04 7.28 6.77 1pnmB1 PHE 50 HE2 -0.21 -0.01 0.00 -0.04 7.38 7.12 1pnmB1 PHE 50 HZ 0.04 -0.09 0.02 -0.04 7.32 7.25 1pnmB1 ALA 51 H -0.21 0.19 -0.36 -0.55 8.40 7.47 1pnmB1 ALA 51 HA -0.08 0.05 0.14 -0.75 4.34 3.69 1pnmB1 ALA 51 HB3 -0.41 0.00 -0.08 -0.04 1.41 0.88 1pnmB1 TYR 52 H -0.35 0.25 -0.34 -0.55 8.29 7.29 1pnmB1 TYR 52 HA -0.09 0.04 0.28 -0.75 4.56 4.03 1pnmB1 TYR 52 HB2 -0.18 0.17 -0.09 -0.04 3.06 2.93 1pnmB1 TYR 52 HB3 -0.14 -0.13 -0.01 -0.04 2.98 2.66 1pnmB1 TYR 52 HD2 -0.25 0.01 -0.04 -0.04 7.15 6.83 1pnmB1 TYR 52 HE2 -0.25 -0.06 -0.05 -0.04 6.85 6.44 1pnmB1 PRO 53 HA -0.05 0.07 0.28 -0.51 4.44 4.23 1pnmB1 PRO 53 HB2 -0.05 -0.03 -0.02 -0.04 2.28 2.15 1pnmB1 PRO 53 HB3 -0.06 -0.00 0.02 -0.04 2.02 1.94 1pnmB1 PRO 53 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 1pnmB1 PRO 53 HG3 -0.03 0.06 0.05 -0.04 2.03 2.08 1pnmB1 PRO 53 HD2 -0.00 0.02 0.13 -0.04 3.68 3.79 1pnmB1 PRO 53 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 1pnmB1 GLY 54 H -0.01 0.04 -0.30 -0.55 8.43 7.62 1pnmB1 GLY 54 HA2 -0.01 0.09 0.57 -0.51 4.01 4.15 1pnmB1 GLY 54 HA3 0.03 0.00 -0.16 -0.51 4.01 3.37 1pnmB1 LEU 55 H 0.09 0.17 -0.00 -0.55 8.37 8.08 1pnmB1 LEU 55 HA 0.04 0.02 0.40 -0.75 4.35 4.05 1pnmB1 LEU 55 HB2 0.35 -0.03 -0.03 -0.04 1.64 1.89 1pnmB1 LEU 55 HB3 0.31 0.04 -0.34 -0.04 1.64 1.61 1pnmB1 LEU 55 HG 0.09 -0.01 -0.33 -0.04 1.64 1.34 1pnmB1 LEU 55 HD13 0.04 0.02 -0.28 -0.04 0.93 0.67 1pnmB1 LEU 55 HD23 0.13 0.03 -0.30 -0.04 0.89 0.71 1pnmB1 VAL 56 H -0.19 0.12 0.20 -0.55 8.24 7.83 1pnmB1 VAL 56 HA -0.00 0.09 0.31 -0.75 4.13 3.77 1pnmB1 VAL 56 HB -0.92 -0.03 0.14 -0.04 2.12 1.27 1pnmB1 VAL 56 HG13 -0.36 -0.01 -0.08 -0.04 0.97 0.47 1pnmB1 VAL 56 HG23 -0.79 0.02 -0.02 -0.04 0.95 0.12 1pnmB1 PHE 57 H -0.13 0.36 0.08 -0.55 8.34 8.10 1pnmB1 PHE 57 HA 0.04 0.30 0.98 -0.75 4.62 5.19 1pnmB1 PHE 57 HB2 0.03 -0.09 0.10 -0.04 3.15 3.14 1pnmB1 PHE 57 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 1pnmB1 PHE 57 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 1pnmB1 PHE 57 HE2 0.22 0.01 -0.05 -0.04 7.38 7.52 1pnmB1 PHE 57 HZ 0.51 -0.02 -0.06 -0.04 7.32 7.71 1pnmB1 GLY 58 H -0.59 0.48 0.25 -0.55 8.43 8.02 1pnmB1 GLY 58 HA2 -0.23 -0.03 0.45 -0.51 4.01 3.68 1pnmB1 GLY 58 HA3 -0.30 0.18 0.64 -0.51 4.01 4.02 1pnmB1 HIS 59 H -0.49 0.60 0.43 -0.55 8.41 8.40 1pnmB1 HIS 59 HA -1.09 0.20 0.88 -0.75 4.63 3.86 1pnmB1 HIS 59 HB2 -0.12 0.11 0.18 -0.04 3.26 3.39 1pnmB1 HIS 59 HB3 -0.38 0.01 -0.10 -0.04 3.20 2.69 1pnmB1 HIS 59 HD2 -0.27 0.02 -0.10 -0.04 6.97 6.58 1pnmB1 HIS 59 HE1 -0.10 -0.02 -0.15 -0.04 7.75 7.44 1pnmB1 ASN 60 H 0.24 0.52 0.33 -0.55 8.53 9.07 1pnmB1 ASN 60 HA 0.06 0.33 1.22 -0.75 4.76 5.62 1pnmB1 ASN 60 HB2 0.23 0.07 0.33 -0.04 2.88 3.47 1pnmB1 ASN 60 HB3 0.49 0.09 0.09 -0.04 2.79 3.41 1pnmB1 ASN 60 HD21 0.27 0.43 0.01 -0.04 7.03 7.71 1pnmB1 ASN 60 HD22 0.29 0.72 0.14 -0.04 7.74 8.85 1pnmB1 GLY 61 H 0.56 0.11 -0.07 -0.55 8.43 8.48 1pnmB1 GLY 61 HA2 0.31 -0.04 0.27 -0.51 4.01 4.04 1pnmB1 GLY 61 HA3 0.19 0.13 0.47 -0.51 4.01 4.29 1pnmB1 VAL 62 H 0.27 0.02 -0.34 -0.55 8.24 7.65 1pnmB1 VAL 62 HA 0.10 0.10 0.89 -0.75 4.13 4.47 1pnmB1 VAL 62 HB 0.15 0.06 0.13 -0.04 2.12 2.42 1pnmB1 VAL 62 HG13 0.07 -0.03 0.02 -0.04 0.97 0.99 1pnmB1 VAL 62 HG23 0.11 0.02 -0.06 -0.04 0.95 0.99 1pnmB1 ILE 63 H 0.23 0.13 0.19 -0.55 8.25 8.25 1pnmB1 ILE 63 HA -0.26 0.27 0.98 -0.75 4.18 4.41 1pnmB1 ILE 63 HB -0.33 0.09 0.11 -0.04 1.89 1.72 1pnmB1 ILE 63 HG12 0.30 0.25 -0.08 -0.04 1.49 1.92 1pnmB1 ILE 63 HG13 0.55 -0.08 -0.25 -0.04 1.21 1.39 1pnmB1 ILE 63 HG23 0.10 -0.05 -0.35 -0.04 0.93 0.60 1pnmB1 ILE 63 HD13 0.27 0.02 -0.18 -0.04 0.88 0.95 1pnmB1 SER 64 H -0.10 0.56 0.35 -0.55 8.46 8.72 1pnmB1 SER 64 HA -0.27 0.20 0.93 -0.75 4.49 4.60 1pnmB1 SER 64 HB2 -0.18 0.13 0.10 -0.04 3.95 3.96 1pnmB1 SER 64 HB3 -0.06 -0.09 -0.04 -0.04 3.93 3.70 1pnmB1 TRP 65 H -0.68 0.58 0.36 -0.55 7.97 7.69 1pnmB1 TRP 65 HA 0.06 0.39 0.93 -0.75 4.62 5.24 1pnmB1 TRP 65 HB2 0.13 0.03 0.14 -0.04 3.23 3.50 1pnmB1 TRP 65 HB3 0.11 -0.05 -0.09 -0.04 3.23 3.15 1pnmB1 TRP 65 HD1 0.04 0.25 -0.29 -0.04 7.22 7.17 1pnmB1 TRP 65 HE1 0.04 0.23 -0.45 -0.04 10.20 9.98 1pnmB1 TRP 65 HE3 0.07 -0.08 -0.41 -0.04 7.59 7.13 1pnmB1 TRP 65 HZ2 0.05 -0.03 -0.21 -0.04 7.44 7.21 1pnmB1 TRP 65 HZ3 0.12 -0.00 -0.11 -0.04 7.13 7.09 1pnmB1 TRP 65 HH2 0.08 0.06 -0.20 -0.04 7.19 7.08 1pnmB1 GLY 66 H 0.49 0.46 0.43 -0.55 8.43 9.27 1pnmB1 GLY 66 HA2 0.45 0.24 0.65 -0.51 4.01 4.84 1pnmB1 GLY 66 HA3 0.35 -0.02 0.33 -0.51 4.01 4.15 1pnmB1 SER 67 H 0.58 0.19 0.18 -0.55 8.46 8.87 1pnmB1 SER 67 HA 0.70 0.41 0.87 -0.75 4.49 5.72 1pnmB1 SER 67 HB2 0.48 -0.03 -0.05 -0.04 3.95 4.30 1pnmB1 SER 67 HB3 0.57 -0.05 -0.18 -0.04 3.93 4.22 1pnmB1 THR 68 H 0.57 0.58 0.26 -0.55 8.28 9.14 1pnmB1 THR 68 HA 0.29 0.06 0.53 -0.75 4.39 4.51 1pnmB1 THR 68 HB 0.31 0.15 0.07 -0.04 4.32 4.81 1pnmB1 THR 68 HG23 0.14 -0.02 -0.43 -0.04 1.22 0.86 1pnmB1 ALA 69 H 0.25 0.15 0.13 -0.55 8.40 8.39 1pnmB1 ALA 69 HA 0.11 0.02 0.60 -0.75 4.34 4.31 1pnmB1 ALA 69 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1pnmB1 GLY 70 H 0.04 0.45 0.28 -0.55 8.43 8.66 1pnmB1 GLY 70 HA2 0.44 0.12 0.44 -0.51 4.01 4.50 1pnmB1 GLY 70 HA3 0.24 -0.03 -0.05 -0.51 4.01 3.66 1pnmB1 PHE 71 H -0.17 0.08 0.06 -0.55 8.34 7.75 1pnmB1 PHE 71 HA -0.06 -0.02 0.32 -0.75 4.62 4.10 1pnmB1 PHE 71 HB2 0.13 0.24 -0.11 -0.04 3.15 3.37 1pnmB1 PHE 71 HB3 -0.99 -0.12 0.21 -0.04 3.06 2.13 1pnmB1 PHE 71 HD2 -0.20 0.06 -0.16 -0.04 7.28 6.94 1pnmB1 PHE 71 HE2 -0.02 -0.00 -0.00 -0.04 7.38 7.31 1pnmB1 PHE 71 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1pnmB1 GLY 72 H 0.39 -0.05 -0.15 -0.55 8.43 8.07 1pnmB1 GLY 72 HA2 0.41 0.28 0.45 -0.51 4.01 4.64 1pnmB1 GLY 72 HA3 0.53 0.07 0.16 -0.51 4.01 4.25 1pnmB1 ASP 73 H 0.08 0.33 -0.02 -0.55 8.40 8.25 1pnmB1 ASP 73 HA 0.09 -0.04 0.74 -0.75 4.63 4.66 1pnmB1 ASP 73 HB2 -0.00 0.24 -0.10 -0.04 2.71 2.80 1pnmB1 ASP 73 HB3 -0.02 0.04 0.11 -0.04 2.70 2.79 1pnmB1 ASP 74 H 0.16 0.13 0.14 -0.55 8.40 8.29 1pnmB1 ASP 74 HA 0.06 0.25 0.92 -0.75 4.63 5.11 1pnmB1 ASP 74 HB2 0.03 0.06 0.27 -0.04 2.71 3.02 1pnmB1 ASP 74 HB3 0.10 0.08 -0.13 -0.04 2.70 2.71 1pnmB1 VAL 75 H 0.13 0.15 0.10 -0.55 8.24 8.07 1pnmB1 VAL 75 HA 0.20 0.35 1.12 -0.75 4.13 5.04 1pnmB1 VAL 75 HB 0.12 -0.05 0.14 -0.04 2.12 2.29 1pnmB1 VAL 75 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 1pnmB1 VAL 75 HG23 0.17 -0.03 -0.09 -0.04 0.95 0.96 1pnmB1 ASP 76 H 0.38 0.66 0.35 -0.55 8.40 9.24 1pnmB1 ASP 76 HA 0.15 0.23 0.87 -0.75 4.63 5.12 1pnmB1 ASP 76 HB2 0.54 -0.04 -0.04 -0.04 2.71 3.13 1pnmB1 ASP 76 HB3 0.15 0.04 0.01 -0.04 2.70 2.86 1pnmB1 ILE 77 H 0.01 0.24 0.08 -0.55 8.25 8.03 1pnmB1 ILE 77 HA 0.11 0.25 0.92 -0.75 4.18 4.70 1pnmB1 ILE 77 HB 0.00 0.01 0.03 -0.04 1.89 1.89 1pnmB1 ILE 77 HG12 0.07 0.01 -0.24 -0.04 1.49 1.28 1pnmB1 ILE 77 HG13 0.03 0.05 -0.14 -0.04 1.21 1.11 1pnmB1 ILE 77 HG23 0.15 -0.02 -0.23 -0.04 0.93 0.79 1pnmB1 ILE 77 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 1pnmB1 PHE 78 H 0.19 0.67 0.31 -0.55 8.34 8.95 1pnmB1 PHE 78 HA -0.14 0.33 0.86 -0.75 4.62 4.92 1pnmB1 PHE 78 HB2 -0.35 -0.04 0.10 -0.04 3.15 2.82 1pnmB1 PHE 78 HB3 -0.50 -0.07 -0.07 -0.04 3.06 2.38 1pnmB1 PHE 78 HD2 -0.35 0.02 -0.20 -0.04 7.28 6.71 1pnmB1 PHE 78 HE2 -0.37 -0.01 -0.32 -0.04 7.38 6.64 1pnmB1 PHE 78 HZ -0.57 -0.02 -0.05 -0.04 7.32 6.64 1pnmB1 ALA 79 H -0.05 0.90 0.28 -0.55 8.40 8.99 1pnmB1 ALA 79 HA -0.31 0.10 0.64 -0.75 4.34 4.02 1pnmB1 ALA 79 HB3 -0.06 -0.01 0.00 -0.04 1.41 1.31 1pnmB1 GLU 80 H -0.18 0.95 0.43 -0.55 8.60 9.26 1pnmB1 GLU 80 HA 0.00 -0.01 0.66 -0.75 4.29 4.19 1pnmB1 GLU 80 HB2 -0.11 -0.03 0.09 -0.04 2.09 1.99 1pnmB1 GLU 80 HB3 -0.07 0.03 -0.03 -0.04 1.99 1.88 1pnmB1 GLU 80 HG2 -0.08 0.11 -0.03 -0.04 2.34 2.30 1pnmB1 GLU 80 HG3 -0.25 -0.03 -0.10 -0.04 2.34 1.91 1pnmB1 ARG 81 H 0.04 0.14 0.21 -0.55 8.46 8.30 1pnmB1 ARG 81 HA 0.03 0.30 0.79 -0.75 4.34 4.71 1pnmB1 ARG 81 HB2 0.01 -0.01 0.14 -0.04 1.90 2.01 1pnmB1 ARG 81 HB3 -0.03 -0.06 0.31 -0.04 1.80 1.97 1pnmB1 ARG 81 HG2 -0.08 -0.08 0.03 -0.04 1.67 1.50 1pnmB1 ARG 81 HG3 0.12 0.06 -0.29 -0.04 1.67 1.52 1pnmB1 ARG 81 HD2 0.12 0.20 0.04 -0.04 3.22 3.54 1pnmB1 ARG 81 HD3 0.04 -0.04 0.05 -0.04 3.22 3.24 1pnmB1 LEU 82 H 0.10 0.65 0.27 -0.55 8.37 8.84 1pnmB1 LEU 82 HA 0.39 0.20 0.86 -0.75 4.35 5.05 1pnmB1 LEU 82 HB2 0.05 -0.05 -0.08 -0.04 1.64 1.52 1pnmB1 LEU 82 HB3 0.08 0.07 0.08 -0.04 1.64 1.82 1pnmB1 LEU 82 HG 0.01 0.05 -0.32 -0.04 1.64 1.34 1pnmB1 LEU 82 HD13 -0.07 -0.04 -0.25 -0.04 0.93 0.54 1pnmB1 LEU 82 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 1pnmB1 SER 83 H 0.20 0.29 0.17 -0.55 8.46 8.57 1pnmB1 SER 83 HA 0.03 0.14 0.82 -0.75 4.49 4.73 1pnmB1 SER 83 HB2 -0.38 -0.20 0.01 -0.04 3.95 3.34 1pnmB1 SER 83 HB3 -0.86 -0.02 -0.01 -0.04 3.93 3.00 1pnmB1 ALA 84 H -0.07 0.07 0.12 -0.55 8.40 7.98 1pnmB1 ALA 84 HA -0.03 0.06 0.38 -0.75 4.34 3.99 1pnmB1 ALA 84 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1pnmB1 GLU 85 H -0.14 -0.07 -0.07 -0.55 8.60 7.77 1pnmB1 GLU 85 HA -0.09 0.14 0.54 -0.75 4.29 4.13 1pnmB1 GLU 85 HB2 -0.19 0.03 0.01 -0.04 2.09 1.89 1pnmB1 GLU 85 HB3 -0.11 0.01 0.11 -0.04 1.99 1.96 1pnmB1 GLU 85 HG2 -0.08 0.04 -0.02 -0.04 2.34 2.24 1pnmB1 GLU 85 HG3 -0.12 -0.12 0.05 -0.04 2.34 2.11 1pnmB1 LYS 86 H -0.15 0.07 0.05 -0.55 8.42 7.83 1pnmB1 LYS 86 HA -0.16 0.03 0.33 -0.75 4.32 3.77 1pnmB1 LYS 86 HB2 -0.48 -0.07 -0.61 -0.04 1.87 0.68 1pnmB1 LYS 86 HB3 -0.50 0.01 0.09 -0.04 1.79 1.35 1pnmB1 LYS 86 HG2 -0.31 -0.02 0.02 -0.04 1.46 1.11 1pnmB1 LYS 86 HG3 -0.48 -0.03 -0.07 -0.04 1.46 0.84 1pnmB1 LYS 86 HD2 -0.62 -0.02 -0.05 -0.04 1.69 0.97 1pnmB1 LYS 86 HD3 -0.85 0.06 -0.05 -0.04 1.68 0.79 1pnmB1 LYS 86 HE2 -0.28 -0.01 -0.00 -0.04 2.99 2.65 1pnmB1 LYS 86 HE3 -0.29 -0.02 -0.01 -0.04 2.99 2.62 1pnmB1 PRO 87 HA 0.03 0.13 0.68 -0.51 4.44 4.78 1pnmB1 PRO 87 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.20 1pnmB1 PRO 87 HB3 -0.02 0.14 0.01 -0.04 2.02 2.10 1pnmB1 PRO 87 HG2 0.03 -0.00 -0.00 -0.04 2.03 2.01 1pnmB1 PRO 87 HG3 -0.01 0.09 -0.05 -0.04 2.03 2.01 1pnmB1 PRO 87 HD2 0.04 0.07 0.10 -0.04 3.68 3.84 1pnmB1 PRO 87 HD3 -0.04 -0.05 -0.10 -0.04 3.65 3.42 1pnmB1 GLY 88 H -0.07 0.18 0.19 -0.55 8.43 8.19 1pnmB1 GLY 88 HA2 -0.46 -0.01 0.30 -0.51 4.01 3.32 1pnmB1 GLY 88 HA3 -0.02 0.10 0.45 -0.51 4.01 4.03 1pnmB1 TYR 89 H 0.22 0.14 -0.01 -0.55 8.29 8.09 1pnmB1 TYR 89 HA 0.18 0.30 0.86 -0.75 4.56 5.14 1pnmB1 TYR 89 HB2 0.11 0.30 -0.06 -0.04 3.06 3.37 1pnmB1 TYR 89 HB3 0.44 -0.08 -0.15 -0.04 2.98 3.15 1pnmB1 TYR 89 HD2 0.10 0.08 -0.68 -0.04 7.15 6.61 1pnmB1 TYR 89 HE2 0.06 0.01 -0.10 -0.04 6.85 6.77 1pnmB1 TYR 90 H 0.08 0.77 0.38 -0.55 8.29 8.97 1pnmB1 TYR 90 HA 0.20 0.31 0.74 -0.75 4.56 5.06 1pnmB1 TYR 90 HB2 0.01 -0.06 0.01 -0.04 3.06 2.97 1pnmB1 TYR 90 HB3 0.04 0.02 -0.33 -0.04 2.98 2.67 1pnmB1 TYR 90 HD2 -0.01 0.08 -0.28 -0.04 7.15 6.89 1pnmB1 TYR 90 HE2 -0.17 0.08 -0.19 -0.04 6.85 6.53 1pnmB1 LEU 91 H -0.24 0.44 0.29 -0.55 8.37 8.31 1pnmB1 LEU 91 HA -0.83 0.24 0.85 -0.75 4.35 3.86 1pnmB1 LEU 91 HB2 -1.98 0.03 0.03 -0.04 1.64 -0.32 1pnmB1 LEU 91 HB3 -0.49 -0.04 0.20 -0.04 1.64 1.26 1pnmB1 LEU 91 HG -0.42 -0.06 -0.14 -0.04 1.64 0.99 1pnmB1 LEU 91 HD13 -0.95 0.02 -0.20 -0.04 0.93 -0.24 1pnmB1 LEU 91 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 1pnmB1 HIS 92 H -0.30 0.73 0.33 -0.55 8.41 8.63 1pnmB1 HIS 92 HA -0.06 0.14 0.77 -0.75 4.63 4.72 1pnmB1 HIS 92 HB2 0.05 0.01 -0.26 -0.04 3.26 3.02 1pnmB1 HIS 92 HB3 -0.19 -0.00 0.03 -0.04 3.20 3.00 1pnmB1 HIS 92 HD2 0.12 0.18 -0.01 -0.04 6.97 7.22 1pnmB1 HIS 92 HE1 -0.10 0.03 -0.05 -0.04 7.75 7.59 1pnmB1 ASN 93 H -0.32 0.50 0.21 -0.55 8.53 8.39 1pnmB1 ASN 93 HA -0.21 0.03 0.41 -0.75 4.76 4.23 1pnmB1 ASN 93 HB2 -0.33 0.05 -0.12 -0.04 2.88 2.44 1pnmB1 ASN 93 HB3 -0.18 0.02 0.18 -0.04 2.79 2.77 1pnmB1 ASN 93 HD21 -0.23 0.07 0.01 -0.04 7.03 6.84 1pnmB1 ASN 93 HD22 -0.29 0.00 -0.03 -0.04 7.74 7.38 1pnmB1 GLY 94 H -0.16 0.08 -0.06 -0.55 8.43 7.74 1pnmB1 GLY 94 HA2 -0.14 -0.02 0.24 -0.51 4.01 3.58 1pnmB1 GLY 94 HA3 -0.09 0.04 0.35 -0.51 4.01 3.80 1pnmB1 LYS 95 H -0.22 0.30 -0.23 -0.55 8.42 7.72 1pnmB1 LYS 95 HA -0.03 0.11 0.71 -0.75 4.32 4.36 1pnmB1 LYS 95 HB2 -0.08 0.05 -0.05 -0.04 1.87 1.75 1pnmB1 LYS 95 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.73 1pnmB1 LYS 95 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1pnmB1 LYS 95 HG3 -0.07 0.16 -0.34 -0.04 1.46 1.17 1pnmB1 LYS 95 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1pnmB1 LYS 95 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1pnmB1 LYS 95 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1pnmB1 LYS 95 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1pnmB1 TRP 96 H 0.22 0.16 0.08 -0.55 7.97 7.89 1pnmB1 TRP 96 HA -0.02 0.13 0.70 -0.75 4.62 4.68 1pnmB1 TRP 96 HB2 -0.08 -0.03 0.12 -0.04 3.23 3.20 1pnmB1 TRP 96 HB3 0.04 0.05 -0.09 -0.04 3.23 3.19 1pnmB1 TRP 96 HD1 -0.04 -0.00 -0.06 -0.04 7.22 7.07 1pnmB1 TRP 96 HE1 -0.02 0.00 -0.11 -0.04 10.20 10.03 1pnmB1 TRP 96 HE3 0.09 0.01 -0.37 -0.04 7.59 7.28 1pnmB1 TRP 96 HZ2 0.00 -0.01 -0.10 -0.04 7.44 7.29 1pnmB1 TRP 96 HZ3 0.06 0.02 -0.14 -0.04 7.13 7.03 1pnmB1 TRP 96 HH2 0.02 0.09 -0.40 -0.04 7.19 6.86 1pnmB1 VAL 97 H -0.23 0.86 0.44 -0.55 8.24 8.77 1pnmB1 VAL 97 HA -0.01 0.08 0.73 -0.75 4.13 4.18 1pnmB1 VAL 97 HB -1.00 -0.00 0.11 -0.04 2.12 1.19 1pnmB1 VAL 97 HG13 -0.16 0.03 -0.01 -0.04 0.97 0.79 1pnmB1 VAL 97 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 1pnmB1 LYS 98 H -0.09 0.12 0.19 -0.55 8.42 8.08 1pnmB1 LYS 98 HA -0.64 0.19 0.88 -0.75 4.32 4.00 1pnmB1 LYS 98 HB2 -0.33 -0.06 0.10 -0.04 1.87 1.54 1pnmB1 LYS 98 HB3 -0.14 -0.01 0.00 -0.04 1.79 1.60 1pnmB1 LYS 98 HG2 -0.42 0.23 0.22 -0.04 1.46 1.45 1pnmB1 LYS 98 HG3 -1.09 -0.06 -0.02 -0.04 1.46 0.24 1pnmB1 LYS 98 HD2 -0.06 -0.10 0.00 -0.04 1.69 1.49 1pnmB1 LYS 98 HD3 -0.02 0.21 0.03 -0.04 1.68 1.86 1pnmB1 LYS 98 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1pnmB1 LYS 98 HE3 0.06 -0.08 0.00 -0.04 2.99 2.94 1pnmB1 MET 99 H 0.02 0.75 0.38 -0.55 8.47 9.08 1pnmB1 MET 99 HA 0.27 0.04 0.66 -0.75 4.52 4.74 1pnmB1 MET 99 HB2 0.46 0.04 0.10 -0.04 2.15 2.70 1pnmB1 MET 99 HB3 0.60 0.09 0.02 -0.04 2.03 2.70 1pnmB1 MET 99 HG2 0.08 -0.04 -0.14 -0.04 2.63 2.49 1pnmB1 MET 99 HG3 0.37 0.00 -0.25 -0.04 2.56 2.65 1pnmB1 MET 99 HE3 -0.12 -0.01 -0.23 -0.04 2.10 1.70 1pnmB1 LEU 100 H 0.12 0.53 0.36 -0.55 8.37 8.82 1pnmB1 LEU 100 HA -0.02 0.10 0.61 -0.75 4.35 4.28 1pnmB1 LEU 100 HB2 -0.01 -0.09 0.04 -0.04 1.64 1.54 1pnmB1 LEU 100 HB3 -0.05 0.02 0.07 -0.04 1.64 1.64 1pnmB1 LEU 100 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 1pnmB1 LEU 100 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1pnmB1 LEU 100 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1pnmB1 SER 101 H -0.20 0.30 0.27 -0.55 8.46 8.28 1pnmB1 SER 101 HA -0.59 0.33 0.90 -0.75 4.49 4.38 1pnmB1 SER 101 HB2 -1.36 -0.04 0.04 -0.04 3.95 2.55 1pnmB1 SER 101 HB3 -2.09 0.02 -0.11 -0.04 3.93 1.71 1pnmB1 ARG 102 H -0.47 0.47 0.36 -0.55 8.46 8.27 1pnmB1 ARG 102 HA -0.22 0.11 0.76 -0.75 4.34 4.23 1pnmB1 ARG 102 HB2 -0.16 0.04 0.11 -0.04 1.90 1.85 1pnmB1 ARG 102 HB3 -0.17 0.01 -0.20 -0.04 1.80 1.39 1pnmB1 ARG 102 HG2 -0.18 -0.05 -0.02 -0.04 1.67 1.38 1pnmB1 ARG 102 HG3 -0.23 0.04 -0.29 -0.04 1.67 1.15 1pnmB1 ARG 102 HD2 -0.12 0.03 -0.05 -0.04 3.22 3.05 1pnmB1 ARG 102 HD3 -0.10 -0.02 -0.08 -0.04 3.22 2.98 1pnmB1 GLU 103 H -0.19 0.14 0.19 -0.55 8.60 8.19 1pnmB1 GLU 103 HA -0.27 0.23 0.99 -0.75 4.29 4.49 1pnmB1 GLU 103 HB2 -0.13 -0.04 0.12 -0.04 2.09 1.99 1pnmB1 GLU 103 HB3 -0.13 0.01 -0.07 -0.04 1.99 1.76 1pnmB1 GLU 103 HG2 -0.12 0.05 -0.10 -0.04 2.34 2.12 1pnmB1 GLU 103 HG3 -0.13 -0.03 -0.07 -0.04 2.34 2.07 1pnmB1 GLU 104 H -0.40 0.78 0.46 -0.55 8.60 8.89 1pnmB1 GLU 104 HA -0.22 0.14 0.92 -0.75 4.29 4.37 1pnmB1 GLU 104 HB2 -1.38 0.01 0.01 -0.04 2.09 0.69 1pnmB1 GLU 104 HB3 -0.38 0.02 -0.09 -0.04 1.99 1.50 1pnmB1 GLU 104 HG2 -0.36 -0.01 -0.44 -0.04 2.34 1.49 1pnmB1 GLU 104 HG3 -0.37 -0.01 -0.13 -0.04 2.34 1.79 1pnmB1 THR 105 H -0.08 0.22 0.16 -0.55 8.28 8.03 1pnmB1 THR 105 HA 0.02 0.27 1.02 -0.75 4.39 4.94 1pnmB1 THR 105 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 1pnmB1 THR 105 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.95 1pnmB1 ILE 106 H 0.11 1.16 0.39 -0.55 8.25 9.35 1pnmB1 ILE 106 HA 0.07 0.12 0.79 -0.75 4.18 4.41 1pnmB1 ILE 106 HB 0.07 -0.05 0.13 -0.04 1.89 1.99 1pnmB1 ILE 106 HG12 0.32 0.10 -0.04 -0.04 1.49 1.83 1pnmB1 ILE 106 HG13 0.11 0.00 -0.05 -0.04 1.21 1.23 1pnmB1 ILE 106 HG23 0.04 0.03 -0.09 -0.04 0.93 0.86 1pnmB1 ILE 106 HD13 0.33 0.00 -0.16 -0.04 0.88 1.01 1pnmB1 THR 107 H 0.02 0.20 0.13 -0.55 8.28 8.08 1pnmB1 THR 107 HA 0.01 0.04 0.63 -0.75 4.39 4.32 1pnmB1 THR 107 HB 0.00 0.01 0.06 -0.04 4.32 4.36 1pnmB1 THR 107 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 1pnmB1 VAL 108 H 0.01 0.19 0.03 -0.55 8.24 7.92 1pnmB1 VAL 108 HA 0.01 0.16 0.92 -0.75 4.13 4.46 1pnmB1 VAL 108 HB 0.01 0.04 -0.21 -0.04 2.12 1.92 1pnmB1 VAL 108 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 1pnmB1 VAL 108 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 1pnmB1 LYS 109 H 0.00 0.18 0.08 -0.55 8.42 8.12 1pnmB1 LYS 109 HA 0.00 0.00 0.40 -0.75 4.32 3.97 1pnmB1 LYS 109 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1pnmB1 LYS 109 HB3 0.00 0.02 0.17 -0.04 1.79 1.94 1pnmB1 LYS 109 HG2 0.00 0.01 -0.01 -0.04 1.46 1.43 1pnmB1 LYS 109 HG3 0.01 0.04 -0.24 -0.04 1.46 1.23 1pnmB1 LYS 109 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1pnmB1 LYS 109 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1pnmB1 LYS 109 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1pnmB1 LYS 109 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1pnmB1 ASN 110 H 0.01 0.10 0.24 -0.55 8.53 8.33 1pnmB1 ASN 110 HA 0.01 -0.02 0.32 -0.75 4.76 4.30 1pnmB1 ASN 110 HB2 0.01 0.16 -0.14 -0.04 2.88 2.86 1pnmB1 ASN 110 HB3 0.01 -0.02 0.21 -0.04 2.79 2.95 1pnmB1 ASN 110 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 1pnmB1 ASN 110 HD22 0.01 0.04 -0.07 -0.04 7.74 7.67 1pnmB1 GLY 111 H 0.01 0.49 -0.04 -0.55 8.43 8.34 1pnmB1 GLY 111 HA2 0.01 0.07 0.66 -0.51 4.01 4.24 1pnmB1 GLY 111 HA3 0.01 0.05 0.16 -0.51 4.01 3.72 1pnmB1 GLN 112 H 0.01 0.09 0.14 -0.55 8.47 8.17 1pnmB1 GLN 112 HA 0.01 0.05 0.64 -0.75 4.36 4.30 1pnmB1 GLN 112 HB2 0.01 -0.04 0.17 -0.04 2.15 2.25 1pnmB1 GLN 112 HB3 0.02 0.19 0.05 -0.04 2.02 2.24 1pnmB1 GLN 112 HG2 0.01 -0.02 0.11 -0.04 2.40 2.46 1pnmB1 GLN 112 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1pnmB1 GLN 112 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 1pnmB1 GLN 112 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 1pnmB1 ALA 113 H 0.01 0.04 0.20 -0.55 8.40 8.11 1pnmB1 ALA 113 HA 0.02 0.16 0.67 -0.75 4.34 4.43 1pnmB1 ALA 113 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 1pnmB1 GLU 114 H 0.05 0.61 0.32 -0.55 8.60 9.04 1pnmB1 GLU 114 HA 0.05 0.17 0.97 -0.75 4.29 4.73 1pnmB1 GLU 114 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 1pnmB1 GLU 114 HB3 0.08 0.03 -0.05 -0.04 1.99 2.01 1pnmB1 GLU 114 HG2 0.03 0.05 -0.02 -0.04 2.34 2.36 1pnmB1 GLU 114 HG3 0.03 0.06 -0.26 -0.04 2.34 2.13 1pnmB1 THR 115 H 0.08 0.20 0.21 -0.55 8.28 8.22 1pnmB1 THR 115 HA 0.13 0.45 1.33 -0.75 4.39 5.54 1pnmB1 THR 115 HB -0.02 0.15 0.06 -0.04 4.32 4.47 1pnmB1 THR 115 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1pnmB1 PHE 116 H -0.10 0.63 0.45 -0.55 8.34 8.76 1pnmB1 PHE 116 HA 0.02 0.09 0.60 -0.75 4.62 4.58 1pnmB1 PHE 116 HB2 0.04 0.00 0.16 -0.04 3.15 3.31 1pnmB1 PHE 116 HB3 0.03 0.08 -0.10 -0.04 3.06 3.02 1pnmB1 PHE 116 HD2 0.02 0.07 -0.21 -0.04 7.28 7.12 1pnmB1 PHE 116 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.19 1pnmB1 PHE 116 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 1pnmB1 THR 117 H 0.20 0.20 0.21 -0.55 8.28 8.34 1pnmB1 THR 117 HA -0.29 0.35 1.08 -0.75 4.39 4.78 1pnmB1 THR 117 HB 0.09 -0.01 0.05 -0.04 4.32 4.40 1pnmB1 THR 117 HG23 -0.74 0.01 -0.13 -0.04 1.22 0.32 1pnmB1 VAL 118 H -0.33 0.59 0.38 -0.55 8.24 8.33 1pnmB1 VAL 118 HA 0.10 0.14 0.82 -0.75 4.13 4.44 1pnmB1 VAL 118 HB -0.13 -0.03 0.09 -0.04 2.12 2.01 1pnmB1 VAL 118 HG13 0.05 0.02 -0.02 -0.04 0.97 0.97 1pnmB1 VAL 118 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 1pnmB1 TRP 119 H 0.26 0.22 0.21 -0.55 7.97 8.11 1pnmB1 TRP 119 HA -0.02 0.34 1.05 -0.75 4.62 5.24 1pnmB1 TRP 119 HB2 0.01 -0.06 0.06 -0.04 3.23 3.20 1pnmB1 TRP 119 HB3 -0.01 0.04 -0.02 -0.04 3.23 3.19 1pnmB1 TRP 119 HD1 0.04 0.06 -0.17 -0.04 7.22 7.11 1pnmB1 TRP 119 HE1 0.04 -0.01 -0.11 -0.04 10.20 10.08 1pnmB1 TRP 119 HE3 -0.01 0.11 -0.09 -0.04 7.59 7.56 1pnmB1 TRP 119 HZ2 0.02 -0.02 -0.07 -0.04 7.44 7.33 1pnmB1 TRP 119 HZ3 -0.02 0.15 -0.06 -0.04 7.13 7.15 1pnmB1 TRP 119 HH2 0.00 0.02 -0.05 -0.04 7.19 7.13 1pnmB1 ARG 120 H 0.23 0.84 0.35 -0.55 8.46 9.32 1pnmB1 ARG 120 HA 0.03 0.13 0.74 -0.75 4.34 4.48 1pnmB1 ARG 120 HB2 0.01 0.02 -0.28 -0.04 1.90 1.60 1pnmB1 ARG 120 HB3 -0.00 -0.02 -0.13 -0.04 1.80 1.61 1pnmB1 ARG 120 HG2 -0.04 0.05 -0.20 -0.04 1.67 1.43 1pnmB1 ARG 120 HG3 -0.04 -0.02 -0.20 -0.04 1.67 1.36 1pnmB1 ARG 120 HD2 -0.03 -0.04 -0.12 -0.04 3.22 2.99 1pnmB1 ARG 120 HD3 -0.04 -0.02 -0.12 -0.04 3.22 3.00 1pnmB1 THR 121 H -0.10 0.50 0.21 -0.55 8.28 8.34 1pnmB1 THR 121 HA -0.12 0.23 0.82 -0.75 4.39 4.57 1pnmB1 THR 121 HB -1.20 0.01 0.09 -0.04 4.32 3.18 1pnmB1 THR 121 HG23 -0.56 0.02 -0.20 -0.04 1.22 0.45 1pnmB1 VAL 122 H -0.21 0.19 0.09 -0.55 8.24 7.76 1pnmB1 VAL 122 HA -0.21 0.10 0.30 -0.75 4.13 3.56 1pnmB1 VAL 122 HB -0.22 0.01 0.09 -0.04 2.12 1.96 1pnmB1 VAL 122 HG13 -1.17 0.00 -0.05 -0.04 0.97 -0.29 1pnmB1 VAL 122 HG23 -0.31 0.02 -0.05 -0.04 0.95 0.57 1pnmB1 HIS 123 H -0.51 -0.06 -0.31 -0.55 8.41 6.99 1pnmB1 HIS 123 HA -0.52 0.15 0.60 -0.75 4.63 4.11 1pnmB1 HIS 123 HB2 -0.31 -0.05 -0.04 -0.04 3.26 2.82 1pnmB1 HIS 123 HB3 -0.49 0.04 -0.06 -0.04 3.20 2.65 1pnmB1 HIS 123 HD2 -1.32 0.05 -0.05 -0.04 6.97 5.61 1pnmB1 HIS 123 HE1 -0.21 0.48 0.14 -0.04 7.75 8.12 1pnmB1 GLY 124 H -0.14 0.11 -0.08 -0.55 8.43 7.77 1pnmB1 GLY 124 HA2 -0.10 0.05 0.29 -0.51 4.01 3.74 1pnmB1 GLY 124 HA3 -0.07 0.39 0.51 -0.51 4.01 4.32 1pnmB1 ASN 125 H -0.02 0.17 0.21 -0.55 8.53 8.34 1pnmB1 ASN 125 HA 0.03 0.13 0.66 -0.75 4.76 4.83 1pnmB1 ASN 125 HB2 0.04 -0.04 0.11 -0.04 2.88 2.94 1pnmB1 ASN 125 HB3 0.07 0.12 0.05 -0.04 2.79 2.99 1pnmB1 ASN 125 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1pnmB1 ASN 125 HD22 0.06 0.04 0.00 -0.04 7.74 7.79 1pnmB1 ILE 126 H 0.11 0.64 0.31 -0.55 8.25 8.76 1pnmB1 ILE 126 HA 0.06 0.14 0.61 -0.75 4.18 4.24 1pnmB1 ILE 126 HB 0.17 -0.02 0.08 -0.04 1.89 2.08 1pnmB1 ILE 126 HG12 0.09 -0.01 -0.30 -0.04 1.49 1.23 1pnmB1 ILE 126 HG13 -0.03 -0.02 -0.19 -0.04 1.21 0.94 1pnmB1 ILE 126 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.65 1pnmB1 ILE 126 HD13 -0.07 -0.01 -0.35 -0.04 0.88 0.41 1pnmB1 LEU 127 H 0.11 0.78 0.46 -0.55 8.37 9.17 1pnmB1 LEU 127 HA 0.09 0.08 0.54 -0.75 4.35 4.30 1pnmB1 LEU 127 HB2 0.14 0.13 0.19 -0.04 1.64 2.06 1pnmB1 LEU 127 HB3 0.09 -0.02 -0.03 -0.04 1.64 1.65 1pnmB1 LEU 127 HG 0.08 -0.00 -0.01 -0.04 1.64 1.67 1pnmB1 LEU 127 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 1pnmB1 LEU 127 HD23 0.06 0.00 -0.00 -0.04 0.89 0.91 1pnmB1 GLN 128 H 0.17 0.25 0.30 -0.55 8.47 8.64 1pnmB1 GLN 128 HA 0.10 0.13 0.54 -0.75 4.36 4.38 1pnmB1 GLN 128 HB2 0.13 0.04 0.08 -0.04 2.15 2.35 1pnmB1 GLN 128 HB3 0.09 0.15 0.06 -0.04 2.02 2.28 1pnmB1 GLN 128 HG2 0.10 -0.05 -0.16 -0.04 2.40 2.25 1pnmB1 GLN 128 HG3 0.31 -0.07 -0.07 -0.04 2.39 2.51 1pnmB1 GLN 128 HE21 0.03 0.02 -0.06 -0.04 6.97 6.93 1pnmB1 GLN 128 HE22 0.16 -0.03 -0.13 -0.04 7.69 7.64 1pnmB1 THR 129 H 0.08 0.31 0.24 -0.55 8.28 8.36 1pnmB1 THR 129 HA -0.01 0.17 1.15 -0.75 4.39 4.95 1pnmB1 THR 129 HB -0.05 0.07 -0.00 -0.04 4.32 4.29 1pnmB1 THR 129 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.98 1pnmB1 ASP 130 H -0.02 1.20 0.37 -0.55 8.40 9.41 1pnmB1 ASP 130 HA 0.04 0.09 0.76 -0.75 4.63 4.77 1pnmB1 ASP 130 HB2 0.13 0.09 -0.07 -0.04 2.71 2.82 1pnmB1 ASP 130 HB3 0.02 -0.00 0.23 -0.04 2.70 2.92 1pnmB1 GLN 131 H 0.02 0.30 0.10 -0.55 8.47 8.33 1pnmB1 GLN 131 HA -0.01 0.11 0.47 -0.75 4.36 4.18 1pnmB1 GLN 131 HB2 0.00 0.07 0.02 -0.04 2.15 2.19 1pnmB1 GLN 131 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 1pnmB1 GLN 131 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.34 1pnmB1 GLN 131 HG3 0.01 -0.10 0.02 -0.04 2.39 2.28 1pnmB1 GLN 131 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1pnmB1 GLN 131 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1pnmB1 THR 132 H 0.02 -0.02 -0.19 -0.55 8.28 7.54 1pnmB1 THR 132 HA 0.01 0.18 0.57 -0.75 4.39 4.39 1pnmB1 THR 132 HB 0.02 0.07 0.06 -0.04 4.32 4.43 1pnmB1 THR 132 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1pnmB1 THR 133 H 0.02 -0.05 -0.15 -0.55 8.28 7.54 1pnmB1 THR 133 HA 0.02 0.20 0.68 -0.75 4.39 4.53 1pnmB1 THR 133 HB -0.01 0.04 -0.27 -0.04 4.32 4.05 1pnmB1 THR 133 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1pnmB1 GLN 134 H 0.00 0.07 0.04 -0.55 8.47 8.04 1pnmB1 GLN 134 HA 0.00 -0.04 0.30 -0.75 4.36 3.86 1pnmB1 GLN 134 HB2 0.04 0.25 0.32 -0.04 2.15 2.72 1pnmB1 GLN 134 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1pnmB1 GLN 134 HG2 0.01 0.04 -0.43 -0.04 2.40 1.98 1pnmB1 GLN 134 HG3 0.02 -0.06 -0.12 -0.04 2.39 2.20 1pnmB1 GLN 134 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1pnmB1 GLN 134 HE22 0.00 0.01 0.01 -0.04 7.69 7.66 1pnmB1 THR 135 H -0.04 0.63 0.35 -0.55 8.28 8.67 1pnmB1 THR 135 HA -0.11 0.48 1.02 -0.75 4.39 5.03 1pnmB1 THR 135 HB -0.15 -0.13 0.05 -0.04 4.32 4.05 1pnmB1 THR 135 HG23 -0.52 -0.01 -0.16 -0.04 1.22 0.50 1pnmB1 ALA 136 H -0.21 0.65 0.37 -0.55 8.40 8.66 1pnmB1 ALA 136 HA -0.12 0.13 1.08 -0.75 4.34 4.66 1pnmB1 ALA 136 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.22 1pnmB1 TYR 137 H 0.07 1.01 0.45 -0.55 8.29 9.27 1pnmB1 TYR 137 HA 0.00 0.34 1.11 -0.75 4.56 5.26 1pnmB1 TYR 137 HB2 0.02 -0.13 0.19 -0.04 3.06 3.11 1pnmB1 TYR 137 HB3 0.02 0.03 -0.09 -0.04 2.98 2.90 1pnmB1 TYR 137 HD2 0.00 0.02 -0.19 -0.04 7.15 6.94 1pnmB1 TYR 137 HE2 -0.00 0.01 -0.14 -0.04 6.85 6.67 1pnmB1 ALA 138 H 0.09 0.70 0.36 -0.55 8.40 9.01 1pnmB1 ALA 138 HA 0.05 0.28 0.78 -0.75 4.34 4.69 1pnmB1 ALA 138 HB3 -0.01 -0.01 -0.16 -0.04 1.41 1.19 1pnmB1 LYS 139 H 0.05 0.54 0.13 -0.55 8.42 8.59 1pnmB1 LYS 139 HA 0.08 0.10 0.69 -0.75 4.32 4.44 1pnmB1 LYS 139 HB2 0.06 -0.02 0.01 -0.04 1.87 1.88 1pnmB1 LYS 139 HB3 0.03 -0.00 0.15 -0.04 1.79 1.93 1pnmB1 LYS 139 HG2 0.01 -0.04 -0.28 -0.04 1.46 1.10 1pnmB1 LYS 139 HG3 0.06 0.04 -0.15 -0.04 1.46 1.37 1pnmB1 LYS 139 HD2 0.07 -0.01 -0.09 -0.04 1.69 1.62 1pnmB1 LYS 139 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 1pnmB1 LYS 139 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 1pnmB1 LYS 139 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1pnmB1 SER 140 H 0.11 0.73 0.35 -0.55 8.46 9.11 1pnmB1 SER 140 HA -0.10 0.14 0.91 -0.75 4.49 4.68 1pnmB1 SER 140 HB2 -0.12 0.00 -0.04 -0.04 3.95 3.75 1pnmB1 SER 140 HB3 0.15 0.10 0.19 -0.04 3.93 4.34 1pnmB1 ARG 141 H -0.18 0.23 0.28 -0.55 8.46 8.23 1pnmB1 ARG 141 HA -0.11 0.25 1.04 -0.75 4.34 4.77 1pnmB1 ARG 141 HB2 -1.05 -0.07 0.10 -0.04 1.90 0.84 1pnmB1 ARG 141 HB3 -2.01 -0.07 0.02 -0.04 1.80 -0.30 1pnmB1 ARG 141 HG2 -0.46 0.02 -0.03 -0.04 1.67 1.16 1pnmB1 ARG 141 HG3 -0.29 -0.00 -0.20 -0.04 1.67 1.14 1pnmB1 ARG 141 HD2 -0.47 0.03 0.05 -0.04 3.22 2.79 1pnmB1 ARG 141 HD3 -1.69 -0.06 -0.02 -0.04 3.22 1.41 1pnmB1 ALA 142 H -0.02 0.72 0.35 -0.55 8.40 8.91 1pnmB1 ALA 142 HA 0.26 0.06 0.30 -0.75 4.34 4.21 1pnmB1 ALA 142 HB3 -0.17 0.02 0.01 -0.04 1.41 1.22 1pnmB1 TRP 143 H -0.57 0.02 -0.22 -0.55 7.97 6.66 1pnmB1 TRP 143 HA -0.04 0.23 0.66 -0.75 4.62 4.71 1pnmB1 TRP 143 HB2 -0.04 -0.15 -0.03 -0.04 3.23 2.96 1pnmB1 TRP 143 HB3 -0.09 0.30 -0.10 -0.04 3.23 3.30 1pnmB1 TRP 143 HD1 -0.08 0.16 0.07 -0.04 7.22 7.33 1pnmB1 TRP 143 HE1 0.01 0.01 -0.00 -0.04 10.20 10.18 1pnmB1 TRP 143 HE3 0.00 -0.14 -0.22 -0.04 7.59 7.19 1pnmB1 TRP 143 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.43 1pnmB1 TRP 143 HZ3 0.02 -0.04 -0.04 -0.04 7.13 7.03 1pnmB1 TRP 143 HH2 0.03 0.03 -0.03 -0.04 7.19 7.18 1pnmB1 ASP 144 H -0.24 0.48 -0.38 -0.55 8.40 7.71 1pnmB1 ASP 144 HA -0.12 -0.09 0.40 -0.75 4.63 4.07 1pnmB1 ASP 144 HB2 -0.27 0.03 0.20 -0.04 2.71 2.64 1pnmB1 ASP 144 HB3 -0.09 0.10 0.10 -0.04 2.70 2.77 1pnmB1 GLY 145 H 0.09 0.03 0.25 -0.55 8.43 8.25 1pnmB1 GLY 145 HA2 0.04 -0.04 0.36 -0.51 4.01 3.87 1pnmB1 GLY 145 HA3 0.02 0.21 0.54 -0.51 4.01 4.27 1pnmB1 LYS 146 H 0.15 0.37 0.02 -0.55 8.42 8.40 1pnmB1 LYS 146 HA 0.03 0.15 0.80 -0.75 4.32 4.54 1pnmB1 LYS 146 HB2 0.12 0.09 -0.02 -0.04 1.87 2.02 1pnmB1 LYS 146 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 1pnmB1 LYS 146 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1pnmB1 LYS 146 HG3 0.04 0.03 -0.48 -0.04 1.46 1.01 1pnmB1 LYS 146 HD2 0.06 0.03 -0.05 -0.04 1.69 1.69 1pnmB1 LYS 146 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.59 1pnmB1 LYS 146 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 1pnmB1 LYS 146 HE3 0.03 0.09 -0.04 -0.04 2.99 3.03 1pnmB1 GLU 147 H 0.13 0.04 0.10 -0.55 8.60 8.32 1pnmB1 GLU 147 HA 0.04 0.13 0.42 -0.75 4.29 4.13 1pnmB1 GLU 147 HB2 0.07 -0.05 0.13 -0.04 2.09 2.21 1pnmB1 GLU 147 HB3 0.03 0.07 0.03 -0.04 1.99 2.07 1pnmB1 GLU 147 HG2 0.22 0.07 0.04 -0.04 2.34 2.62 1pnmB1 GLU 147 HG3 0.35 0.06 0.05 -0.04 2.34 2.76 1pnmB1 VAL 148 H 0.03 0.11 -0.08 -0.55 8.24 7.74 1pnmB1 VAL 148 HA -0.02 0.09 0.48 -0.75 4.13 3.94 1pnmB1 VAL 148 HB 0.01 0.02 0.07 -0.04 2.12 2.18 1pnmB1 VAL 148 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1pnmB1 VAL 148 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1pnmB1 ALA 149 H 0.00 0.09 -0.27 -0.55 8.40 7.68 1pnmB1 ALA 149 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1pnmB1 ALA 149 HB3 -0.03 0.06 0.07 -0.04 1.41 1.46 1pnmB1 SER 150 H -0.02 0.36 -0.35 -0.55 8.46 7.91 1pnmB1 SER 150 HA -0.09 0.12 0.58 -0.75 4.49 4.34 1pnmB1 SER 150 HB2 -0.02 0.14 0.21 -0.04 3.95 4.24 1pnmB1 SER 150 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.91 1pnmB1 LEU 151 H 0.00 0.42 -0.04 -0.55 8.37 8.20 1pnmB1 LEU 151 HA 0.08 0.04 0.34 -0.75 4.35 4.06 1pnmB1 LEU 151 HB2 -0.05 0.06 0.17 -0.04 1.64 1.78 1pnmB1 LEU 151 HB3 -0.04 0.05 0.06 -0.04 1.64 1.66 1pnmB1 LEU 151 HG -0.19 0.01 0.02 -0.04 1.64 1.44 1pnmB1 LEU 151 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.80 1pnmB1 LEU 151 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.72 1pnmB1 LEU 152 H -0.02 0.47 -0.12 -0.55 8.37 8.16 1pnmB1 LEU 152 HA -0.19 -0.01 0.48 -0.75 4.35 3.87 1pnmB1 LEU 152 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1pnmB1 LEU 152 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.55 1pnmB1 LEU 152 HG -0.03 0.04 -0.00 -0.04 1.64 1.60 1pnmB1 LEU 152 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1pnmB1 LEU 152 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1pnmB1 ALA 153 H -0.02 0.56 -0.24 -0.55 8.40 8.16 1pnmB1 ALA 153 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 1pnmB1 ALA 153 HB3 -0.15 0.09 0.00 -0.04 1.41 1.31 1pnmB1 TRP 154 H 0.22 0.43 -0.31 -0.55 7.97 7.77 1pnmB1 TRP 154 HA -0.01 0.03 0.32 -0.75 4.62 4.21 1pnmB1 TRP 154 HB2 -0.01 0.10 0.08 -0.04 3.23 3.36 1pnmB1 TRP 154 HB3 -0.06 -0.04 -0.16 -0.04 3.23 2.93 1pnmB1 TRP 154 HD1 -0.30 0.07 -0.17 -0.04 7.22 6.79 1pnmB1 TRP 154 HE1 -0.26 0.05 -0.09 -0.04 10.20 9.87 1pnmB1 TRP 154 HE3 -0.01 0.04 -0.15 -0.04 7.59 7.43 1pnmB1 TRP 154 HZ2 0.27 0.00 -0.12 -0.04 7.44 7.56 1pnmB1 TRP 154 HZ3 -0.03 -0.08 -0.11 -0.04 7.13 6.87 1pnmB1 TRP 154 HH2 0.17 -0.03 -0.13 -0.04 7.19 7.16 1pnmB1 THR 155 H 0.00 0.32 -0.35 -0.55 8.28 7.70 1pnmB1 THR 155 HA -0.02 0.04 0.54 -0.75 4.39 4.20 1pnmB1 THR 155 HB -0.30 0.03 0.08 -0.04 4.32 4.09 1pnmB1 THR 155 HG23 -0.08 0.01 -0.19 -0.04 1.22 0.92 1pnmB1 HIS 156 H -0.27 0.68 0.07 -0.55 8.41 8.33 1pnmB1 HIS 156 HA 0.08 0.03 0.26 -0.75 4.63 4.25 1pnmB1 HIS 156 HB2 -0.03 0.07 0.04 -0.04 3.26 3.30 1pnmB1 HIS 156 HB3 -0.04 -0.06 0.03 -0.04 3.20 3.09 1pnmB1 HIS 156 HD2 0.08 0.00 -0.08 -0.04 6.97 6.94 1pnmB1 HIS 156 HE1 0.00 -0.05 -0.05 -0.04 7.75 7.61 1pnmB1 GLN 157 H -0.06 0.38 -0.48 -0.55 8.47 7.76 1pnmB1 GLN 157 HA -0.05 -0.02 0.35 -0.75 4.36 3.89 1pnmB1 GLN 157 HB2 -0.28 -0.09 0.02 -0.04 2.15 1.76 1pnmB1 GLN 157 HB3 -0.15 0.04 0.03 -0.04 2.02 1.91 1pnmB1 GLN 157 HG2 -0.66 -0.04 -0.07 -0.04 2.40 1.59 1pnmB1 GLN 157 HG3 -0.33 0.12 -0.15 -0.04 2.39 1.98 1pnmB1 GLN 157 HE21 -1.83 0.02 -0.12 -0.04 6.97 5.00 1pnmB1 GLN 157 HE22 -0.45 0.38 -0.01 -0.04 7.69 7.56 1pnmB1 MET 158 H -0.19 0.40 -0.39 -0.55 8.47 7.75 1pnmB1 MET 158 HA -0.97 0.02 0.26 -0.75 4.52 3.08 1pnmB1 MET 158 HB2 0.20 0.13 0.03 -0.04 2.15 2.46 1pnmB1 MET 158 HB3 0.20 -0.10 -0.02 -0.04 2.03 2.07 1pnmB1 MET 158 HG2 -0.47 0.02 -0.03 -0.04 2.63 2.10 1pnmB1 MET 158 HG3 -0.17 0.19 0.10 -0.04 2.56 2.64 1pnmB1 MET 158 HE3 -0.11 0.07 0.08 -0.04 2.10 2.10 1pnmB1 LYS 159 H 0.02 0.27 -0.45 -0.55 8.42 7.70 1pnmB1 LYS 159 HA 0.04 0.12 0.63 -0.75 4.32 4.36 1pnmB1 LYS 159 HB2 -0.05 0.10 -0.01 -0.04 1.87 1.87 1pnmB1 LYS 159 HB3 -0.09 -0.05 0.07 -0.04 1.79 1.68 1pnmB1 LYS 159 HG2 -0.56 0.06 -0.25 -0.04 1.46 0.66 1pnmB1 LYS 159 HG3 -0.30 -0.01 -0.11 -0.04 1.46 1.00 1pnmB1 LYS 159 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.50 1pnmB1 LYS 159 HD3 -0.26 -0.04 -0.04 -0.04 1.68 1.31 1pnmB1 LYS 159 HE2 -0.63 0.06 -0.03 -0.04 2.99 2.35 1pnmB1 LYS 159 HE3 -0.65 -0.00 -0.10 -0.04 2.99 2.20 1pnmB1 ALA 160 H 0.07 0.41 -0.27 -0.55 8.40 8.07 1pnmB1 ALA 160 HA 0.10 -0.05 0.29 -0.75 4.34 3.93 1pnmB1 ALA 160 HB3 0.28 -0.00 -0.03 -0.04 1.41 1.62 1pnmB1 LYS 161 H 0.14 -0.05 0.20 -0.55 8.42 8.16 1pnmB1 LYS 161 HA 0.16 0.25 0.90 -0.75 4.32 4.87 1pnmB1 LYS 161 HB2 0.09 -0.06 0.07 -0.04 1.87 1.93 1pnmB1 LYS 161 HB3 0.10 -0.04 0.14 -0.04 1.79 1.94 1pnmB1 LYS 161 HG2 0.11 0.09 -0.03 -0.04 1.46 1.59 1pnmB1 LYS 161 HG3 0.08 0.18 -0.16 -0.04 1.46 1.52 1pnmB1 LYS 161 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1pnmB1 LYS 161 HD3 0.07 -0.07 0.03 -0.04 1.68 1.67 1pnmB1 LYS 161 HE2 0.10 0.08 0.01 -0.04 2.99 3.14 1pnmB1 LYS 161 HE3 0.06 0.06 0.02 -0.04 2.99 3.08 1pnmB1 ASN 162 H 0.23 0.10 0.16 -0.55 8.53 8.47 1pnmB1 ASN 162 HA 0.34 0.19 0.50 -0.75 4.76 5.04 1pnmB1 ASN 162 HB2 0.19 -0.09 0.17 -0.04 2.88 3.10 1pnmB1 ASN 162 HB3 0.15 0.29 -0.07 -0.04 2.79 3.12 1pnmB1 ASN 162 HD21 0.07 0.05 -0.05 -0.04 7.03 7.06 1pnmB1 ASN 162 HD22 0.09 0.13 -0.09 -0.04 7.74 7.83 1pnmB1 TRP 163 H 0.30 0.23 0.11 -0.55 7.97 8.07 1pnmB1 TRP 163 HA -0.30 0.14 0.32 -0.75 4.62 4.02 1pnmB1 TRP 163 HB2 -0.59 0.04 0.03 -0.04 3.23 2.67 1pnmB1 TRP 163 HB3 -0.35 -0.02 0.11 -0.04 3.23 2.94 1pnmB1 TRP 163 HD1 -0.41 -0.02 -0.13 -0.04 7.22 6.61 1pnmB1 TRP 163 HE1 -0.23 0.06 -0.10 -0.04 10.20 9.89 1pnmB1 TRP 163 HE3 -1.18 -0.03 -0.13 -0.04 7.59 6.21 1pnmB1 TRP 163 HZ2 0.07 0.06 -0.14 -0.04 7.44 7.40 1pnmB1 TRP 163 HZ3 0.24 -0.02 -0.19 -0.04 7.13 7.12 1pnmB1 TRP 163 HH2 0.27 0.17 -0.07 -0.04 7.19 7.53 1pnmB1 GLN 164 H 0.13 0.07 -0.09 -0.55 8.47 8.04 1pnmB1 GLN 164 HA -0.10 0.13 0.34 -0.75 4.36 3.98 1pnmB1 GLN 164 HB2 0.04 -0.02 0.02 -0.04 2.15 2.15 1pnmB1 GLN 164 HB3 0.01 0.10 0.02 -0.04 2.02 2.11 1pnmB1 GLN 164 HG2 0.10 0.09 0.02 -0.04 2.40 2.56 1pnmB1 GLN 164 HG3 0.13 -0.21 0.10 -0.04 2.39 2.37 1pnmB1 GLN 164 HE21 0.06 0.05 0.00 -0.04 6.97 7.04 1pnmB1 GLN 164 HE22 0.08 0.01 0.00 -0.04 7.69 7.74 1pnmB1 GLU 165 H 0.08 -0.01 -0.26 -0.55 8.60 7.86 1pnmB1 GLU 165 HA -0.02 0.13 0.39 -0.75 4.29 4.02 1pnmB1 GLU 165 HB2 0.13 -0.15 0.12 -0.04 2.09 2.14 1pnmB1 GLU 165 HB3 0.05 0.12 -0.02 -0.04 1.99 2.09 1pnmB1 GLU 165 HG2 0.02 0.09 -0.02 -0.04 2.34 2.39 1pnmB1 GLU 165 HG3 0.06 -0.11 0.01 -0.04 2.34 2.26 1pnmB1 TRP 166 H 0.25 0.52 -0.14 -0.55 7.97 8.05 1pnmB1 TRP 166 HA -0.01 0.07 0.50 -0.75 4.62 4.43 1pnmB1 TRP 166 HB2 0.22 0.01 0.03 -0.04 3.23 3.45 1pnmB1 TRP 166 HB3 -0.06 -0.01 0.10 -0.04 3.23 3.23 1pnmB1 TRP 166 HD1 0.02 0.12 -0.02 -0.04 7.22 7.29 1pnmB1 TRP 166 HE1 -0.18 0.05 -0.09 -0.04 10.20 9.95 1pnmB1 TRP 166 HE3 -0.61 0.01 -0.15 -0.04 7.59 6.80 1pnmB1 TRP 166 HZ2 0.22 0.06 -0.15 -0.04 7.44 7.53 1pnmB1 TRP 166 HZ3 -0.05 0.00 -0.27 -0.04 7.13 6.77 1pnmB1 TRP 166 HH2 0.40 0.04 -0.51 -0.04 7.19 7.07 1pnmB1 THR 167 H -0.29 0.80 -0.05 -0.55 8.28 8.20 1pnmB1 THR 167 HA -0.64 -0.01 0.25 -0.75 4.39 3.24 1pnmB1 THR 167 HB -0.29 0.01 0.06 -0.04 4.32 4.06 1pnmB1 THR 167 HG23 -1.25 0.02 -0.06 -0.04 1.22 -0.11 1pnmB1 GLN 168 H -0.23 0.33 -0.42 -0.55 8.47 7.60 1pnmB1 GLN 168 HA -0.32 0.01 0.24 -0.75 4.36 3.54 1pnmB1 GLN 168 HB2 -0.15 0.18 0.11 -0.04 2.15 2.25 1pnmB1 GLN 168 HB3 -0.17 -0.03 -0.02 -0.04 2.02 1.75 1pnmB1 GLN 168 HG2 -0.14 -0.04 0.01 -0.04 2.40 2.19 1pnmB1 GLN 168 HG3 -0.13 0.10 0.04 -0.04 2.39 2.35 1pnmB1 GLN 168 HE21 -0.05 -0.04 -0.07 -0.04 6.97 6.77 1pnmB1 GLN 168 HE22 -0.06 -0.00 -0.07 -0.04 7.69 7.51 1pnmB1 GLN 169 H -0.29 0.40 -0.25 -0.55 8.47 7.77 1pnmB1 GLN 169 HA -0.24 0.05 0.61 -0.75 4.36 4.02 1pnmB1 GLN 169 HB2 -0.22 0.16 0.14 -0.04 2.15 2.19 1pnmB1 GLN 169 HB3 -0.08 0.06 0.03 -0.04 2.02 1.99 1pnmB1 GLN 169 HG2 -0.09 0.09 -0.07 -0.04 2.40 2.28 1pnmB1 GLN 169 HG3 -0.02 -0.04 -0.37 -0.04 2.39 1.92 1pnmB1 GLN 169 HE21 -0.09 -0.03 -0.13 -0.04 6.97 6.68 1pnmB1 GLN 169 HE22 -0.09 0.02 -0.15 -0.04 7.69 7.43 1pnmB1 ALA 170 H -0.64 0.37 -0.07 -0.55 8.40 7.52 1pnmB1 ALA 170 HA -1.65 0.01 0.29 -0.75 4.34 2.23 1pnmB1 ALA 170 HB3 -0.82 0.02 0.03 -0.04 1.41 0.60 1pnmB1 ALA 171 H -0.90 0.54 -0.25 -0.55 8.40 7.25 1pnmB1 ALA 171 HA -1.22 0.04 0.34 -0.75 4.34 2.74 1pnmB1 ALA 171 HB3 -1.11 0.02 0.05 -0.04 1.41 0.32 1pnmB1 LYS 172 H -0.51 0.45 -0.52 -0.55 8.42 7.29 1pnmB1 LYS 172 HA -0.26 0.12 0.75 -0.75 4.32 4.18 1pnmB1 LYS 172 HB2 -0.24 0.10 0.05 -0.04 1.87 1.74 1pnmB1 LYS 172 HB3 -0.16 -0.11 0.08 -0.04 1.79 1.56 1pnmB1 LYS 172 HG2 -0.21 -0.02 -0.13 -0.04 1.46 1.05 1pnmB1 LYS 172 HG3 -0.27 0.24 0.01 -0.04 1.46 1.40 1pnmB1 LYS 172 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 1pnmB1 LYS 172 HD3 -0.10 -0.07 -0.01 -0.04 1.68 1.45 1pnmB1 LYS 172 HE2 -0.12 -0.06 -0.04 -0.04 2.99 2.73 1pnmB1 LYS 172 HE3 -0.17 0.20 -0.04 -0.04 2.99 2.94 1pnmB1 GLN 173 H -0.62 0.45 -0.12 -0.55 8.47 7.62 1pnmB1 GLN 173 HA -0.35 -0.07 0.64 -0.75 4.36 3.83 1pnmB1 GLN 173 HB2 -1.07 0.06 0.06 -0.04 2.15 1.16 1pnmB1 GLN 173 HB3 -1.14 0.07 0.14 -0.04 2.02 1.05 1pnmB1 GLN 173 HG2 -0.49 0.06 0.04 -0.04 2.40 1.97 1pnmB1 GLN 173 HG3 -1.18 0.02 -0.06 -0.04 2.39 1.12 1pnmB1 GLN 173 HE21 -0.39 0.28 -0.19 -0.04 6.97 6.63 1pnmB1 GLN 173 HE22 -0.89 0.05 -0.13 -0.04 7.69 6.69 1pnmB1 ALA 174 H -0.20 0.09 0.16 -0.55 8.40 7.91 1pnmB1 ALA 174 HA -0.20 0.21 0.71 -0.75 4.34 4.31 1pnmB1 ALA 174 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1pnmB1 LEU 175 H -0.24 0.05 -0.07 -0.55 8.37 7.56 1pnmB1 LEU 175 HA -0.38 0.06 0.58 -0.75 4.35 3.86 1pnmB1 LEU 175 HB2 -0.13 0.05 -0.08 -0.04 1.64 1.44 1pnmB1 LEU 175 HB3 -0.36 0.01 0.02 -0.04 1.64 1.27 1pnmB1 LEU 175 HG -0.23 -0.07 0.00 -0.04 1.64 1.31 1pnmB1 LEU 175 HD13 -0.18 0.02 -0.04 -0.04 0.93 0.69 1pnmB1 LEU 175 HD23 -1.06 0.00 -0.10 -0.04 0.89 -0.32 1pnmB1 THR 176 H -0.14 0.07 0.09 -0.55 8.28 7.75 1pnmB1 THR 176 HA -0.10 0.45 0.63 -0.75 4.39 4.62 1pnmB1 THR 176 HB 0.13 0.09 0.05 -0.04 4.32 4.54 1pnmB1 THR 176 HG23 0.00 -0.01 0.17 -0.04 1.22 1.34 1pnmB1 ILE 177 H -0.22 0.68 0.21 -0.55 8.25 8.37 1pnmB1 ILE 177 HA 0.11 -0.05 0.93 -0.75 4.18 4.41 1pnmB1 ILE 177 HB -0.10 0.04 -0.11 -0.04 1.89 1.68 1pnmB1 ILE 177 HG12 -0.00 -0.09 -0.64 -0.04 1.49 0.72 1pnmB1 ILE 177 HG13 0.45 -0.01 -0.20 -0.04 1.21 1.41 1pnmB1 ILE 177 HG23 0.56 0.04 -0.19 -0.04 0.93 1.30 1pnmB1 ILE 177 HD13 0.18 0.03 -0.14 -0.04 0.88 0.91 1pnmB1 ASN 178 H 0.29 0.65 0.21 -0.55 8.53 9.13 1pnmB1 ASN 178 HA 0.04 0.16 0.81 -0.75 4.76 5.01 1pnmB1 ASN 178 HB2 0.52 -0.05 0.08 -0.04 2.88 3.39 1pnmB1 ASN 178 HB3 0.35 0.00 -0.09 -0.04 2.79 3.01 1pnmB1 ASN 178 HD21 0.47 0.13 -0.02 -0.04 7.03 7.57 1pnmB1 ASN 178 HD22 0.47 -0.01 -0.21 -0.04 7.74 7.95 1pnmB1 TRP 179 H 0.04 0.82 0.46 -0.55 7.97 8.74 1pnmB1 TRP 179 HA 0.24 0.28 1.08 -0.75 4.62 5.47 1pnmB1 TRP 179 HB2 -0.10 0.03 0.17 -0.04 3.23 3.29 1pnmB1 TRP 179 HB3 0.43 -0.03 0.00 -0.04 3.23 3.59 1pnmB1 TRP 179 HD1 -0.00 0.04 -0.43 -0.04 7.22 6.79 1pnmB1 TRP 179 HE1 -1.38 -0.07 -0.13 -0.04 10.20 8.58 1pnmB1 TRP 179 HE3 -1.41 -0.05 -0.10 -0.04 7.59 6.00 1pnmB1 TRP 179 HZ2 -1.80 -0.05 -0.16 -0.04 7.44 5.39 1pnmB1 TRP 179 HZ3 -1.00 -0.03 -0.18 -0.04 7.13 5.87 1pnmB1 TRP 179 HH2 -0.64 0.07 -0.42 -0.04 7.19 6.16 1pnmB1 TYR 180 H 0.64 0.64 0.37 -0.55 8.29 9.39 1pnmB1 TYR 180 HA 0.55 0.25 1.06 -0.75 4.56 5.66 1pnmB1 TYR 180 HB2 0.27 -0.08 -0.10 -0.04 3.06 3.11 1pnmB1 TYR 180 HB3 0.27 0.03 -0.00 -0.04 2.98 3.23 1pnmB1 TYR 180 HD2 0.34 0.04 -0.37 -0.04 7.15 7.12 1pnmB1 TYR 180 HE2 0.21 -0.01 -0.33 -0.04 6.85 6.68 1pnmB1 TYR 181 H 0.38 0.62 0.31 -0.55 8.29 9.05 1pnmB1 TYR 181 HA -0.24 0.42 0.90 -0.75 4.56 4.89 1pnmB1 TYR 181 HB2 -1.81 0.04 -0.17 -0.04 3.06 1.07 1pnmB1 TYR 181 HB3 0.09 -0.09 -0.00 -0.04 2.98 2.93 1pnmB1 TYR 181 HD2 -0.66 -0.02 -0.35 -0.04 7.15 6.08 1pnmB1 TYR 181 HE2 0.12 -0.04 -0.40 -0.04 6.85 6.49 1pnmB1 ALA 182 H -0.51 0.48 0.33 -0.55 8.40 8.15 1pnmB1 ALA 182 HA -0.08 0.25 0.74 -0.75 4.34 4.50 1pnmB1 ALA 182 HB3 0.07 0.00 -0.04 -0.04 1.41 1.40 1pnmB1 ASP 183 H -0.25 0.41 0.24 -0.55 8.40 8.25 1pnmB1 ASP 183 HA -0.93 0.30 1.05 -0.75 4.63 4.30 1pnmB1 ASP 183 HB2 -0.28 0.13 0.31 -0.04 2.71 2.83 1pnmB1 ASP 183 HB3 -0.33 0.02 -0.04 -0.04 2.70 2.31 1pnmB1 VAL 184 H -0.62 0.54 0.30 -0.55 8.24 7.92 1pnmB1 VAL 184 HA -0.39 0.05 0.41 -0.75 4.13 3.44 1pnmB1 VAL 184 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 1pnmB1 VAL 184 HG13 0.20 0.01 0.16 -0.04 0.97 1.30 1pnmB1 VAL 184 HG23 -0.04 0.02 0.22 -0.04 0.95 1.10 1pnmB1 ASN 185 H -0.13 -0.00 -0.19 -0.55 8.53 7.66 1pnmB1 ASN 185 HA -0.02 0.21 0.69 -0.75 4.76 4.89 1pnmB1 ASN 185 HB2 0.00 -0.10 0.01 -0.04 2.88 2.75 1pnmB1 ASN 185 HB3 0.00 0.05 0.13 -0.04 2.79 2.94 1pnmB1 ASN 185 HD21 0.03 0.05 0.04 -0.04 7.03 7.10 1pnmB1 ASN 185 HD22 0.04 -0.05 0.05 -0.04 7.74 7.73 1pnmB1 GLY 186 H -0.11 0.37 -0.28 -0.55 8.43 7.87 1pnmB1 GLY 186 HA2 -0.01 0.15 0.07 -0.51 4.01 3.71 1pnmB1 GLY 186 HA3 -0.02 0.17 0.65 -0.51 4.01 4.30 1pnmB1 ASN 187 H -0.04 -0.07 -0.09 -0.55 8.53 7.78 1pnmB1 ASN 187 HA -0.17 0.12 0.56 -0.75 4.76 4.51 1pnmB1 ASN 187 HB2 0.22 -0.09 0.02 -0.04 2.88 2.98 1pnmB1 ASN 187 HB3 -0.02 0.04 0.00 -0.04 2.79 2.77 1pnmB1 ASN 187 HD21 0.08 0.08 -0.03 -0.04 7.03 7.12 1pnmB1 ASN 187 HD22 0.13 -0.09 -0.01 -0.04 7.74 7.72 1pnmB1 ILE 188 H -0.29 0.19 0.28 -0.55 8.25 7.88 1pnmB1 ILE 188 HA 0.14 0.27 0.83 -0.75 4.18 4.66 1pnmB1 ILE 188 HB 0.10 0.11 0.07 -0.04 1.89 2.14 1pnmB1 ILE 188 HG12 -0.08 -0.06 0.04 -0.04 1.49 1.35 1pnmB1 ILE 188 HG13 -0.04 -0.03 -0.19 -0.04 1.21 0.91 1pnmB1 ILE 188 HG23 0.04 0.00 -0.30 -0.04 0.93 0.64 1pnmB1 ILE 188 HD13 0.04 -0.00 -0.32 -0.04 0.88 0.56 1pnmB1 GLY 189 H 0.31 0.70 0.34 -0.55 8.43 9.23 1pnmB1 GLY 189 HA2 0.03 0.19 0.82 -0.51 4.01 4.54 1pnmB1 GLY 189 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 1pnmB1 TYR 190 H 0.56 0.64 0.40 -0.55 8.29 9.34 1pnmB1 TYR 190 HA 0.30 0.30 0.93 -0.75 4.56 5.34 1pnmB1 TYR 190 HB2 0.25 -0.00 -0.09 -0.04 3.06 3.17 1pnmB1 TYR 190 HB3 0.19 -0.06 0.07 -0.04 2.98 3.13 1pnmB1 TYR 190 HD2 -0.22 -0.00 -0.14 -0.04 7.15 6.76 1pnmB1 TYR 190 HE2 -0.01 0.00 -0.16 -0.04 6.85 6.64 1pnmB1 VAL 191 H -0.15 0.66 0.33 -0.55 8.24 8.53 1pnmB1 VAL 191 HA -0.28 0.26 0.91 -0.75 4.13 4.27 1pnmB1 VAL 191 HB -0.06 -0.09 0.08 -0.04 2.12 2.01 1pnmB1 VAL 191 HG13 -0.15 0.04 -0.24 -0.04 0.97 0.58 1pnmB1 VAL 191 HG23 0.11 -0.03 -0.18 -0.04 0.95 0.82 1pnmB1 HIS 192 H -0.35 0.81 0.13 -0.55 8.41 8.45 1pnmB1 HIS 192 HA -0.21 -0.00 0.61 -0.75 4.63 4.28 1pnmB1 HIS 192 HB2 -0.21 -0.07 0.04 -0.04 3.26 2.98 1pnmB1 HIS 192 HB3 -0.29 0.07 0.19 -0.04 3.20 3.13 1pnmB1 HIS 192 HD2 -0.19 0.01 -0.10 -0.04 6.97 6.65 1pnmB1 HIS 192 HE1 0.28 -0.06 -0.28 -0.04 7.75 7.65 1pnmB1 THR 193 H -0.38 0.50 0.31 -0.55 8.28 8.15 1pnmB1 THR 193 HA -0.23 0.14 0.65 -0.75 4.39 4.19 1pnmB1 THR 193 HB -0.71 0.16 0.14 -0.04 4.32 3.87 1pnmB1 THR 193 HG23 -0.94 -0.01 -0.01 -0.04 1.22 0.22 1pnmB1 GLY 194 H -0.23 0.23 0.14 -0.55 8.43 8.03 1pnmB1 GLY 194 HA2 -0.30 -0.11 -0.05 -0.51 4.01 3.04 1pnmB1 GLY 194 HA3 -0.37 0.05 0.44 -0.51 4.01 3.63 1pnmB1 ALA 195 H -0.29 0.49 0.07 -0.55 8.40 8.13 1pnmB1 ALA 195 HA -0.16 0.14 0.64 -0.75 4.34 4.20 1pnmB1 ALA 195 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.26 1pnmB1 TYR 196 H -0.07 0.26 0.16 -0.55 8.29 8.09 1pnmB1 TYR 196 HA -0.12 0.19 0.91 -0.75 4.56 4.78 1pnmB1 TYR 196 HB2 -0.02 -0.03 0.00 -0.04 3.06 2.97 1pnmB1 TYR 196 HB3 -0.08 0.09 0.02 -0.04 2.98 2.96 1pnmB1 TYR 196 HD2 0.04 0.12 -0.19 -0.04 7.15 7.08 1pnmB1 TYR 196 HE2 0.11 -0.03 -0.41 -0.04 6.85 6.49 1pnmB1 PRO 197 HA -0.43 0.14 0.58 -0.51 4.44 4.22 1pnmB1 PRO 197 HB2 -1.34 -0.02 -0.17 -0.04 2.28 0.71 1pnmB1 PRO 197 HB3 -2.86 0.02 0.05 -0.04 2.02 -0.81 1pnmB1 PRO 197 HG2 -0.68 0.05 0.00 -0.04 2.03 1.36 1pnmB1 PRO 197 HG3 -1.46 0.00 -0.04 -0.04 2.03 0.49 1pnmB1 PRO 197 HD2 -0.15 0.23 0.27 -0.04 3.68 3.99 1pnmB1 PRO 197 HD3 -0.37 0.12 0.23 -0.04 3.65 3.59 1pnmB1 ASP 198 H -0.11 0.71 0.13 -0.55 8.40 8.57 1pnmB1 ASP 198 HA -0.04 0.15 0.67 -0.75 4.63 4.65 1pnmB1 ASP 198 HB2 -0.00 0.03 -0.40 -0.04 2.71 2.30 1pnmB1 ASP 198 HB3 0.04 -0.13 -0.20 -0.04 2.70 2.37 1pnmB1 ARG 199 H -0.05 0.25 -0.02 -0.55 8.46 8.09 1pnmB1 ARG 199 HA 0.26 0.03 0.63 -0.75 4.34 4.52 1pnmB1 ARG 199 HB2 0.01 0.03 -0.01 -0.04 1.90 1.89 1pnmB1 ARG 199 HB3 0.16 0.05 0.02 -0.04 1.80 1.99 1pnmB1 ARG 199 HG2 -0.25 -0.06 -0.14 -0.04 1.67 1.18 1pnmB1 ARG 199 HG3 -0.25 0.09 -0.13 -0.04 1.67 1.34 1pnmB1 ARG 199 HD2 -0.28 0.05 -0.04 -0.04 3.22 2.91 1pnmB1 ARG 199 HD3 -1.02 -0.01 -0.09 -0.04 3.22 2.06 1pnmB1 GLN 200 H 0.42 0.16 0.07 -0.55 8.47 8.57 1pnmB1 GLN 200 HA 0.10 0.05 0.41 -0.75 4.36 4.17 1pnmB1 GLN 200 HB2 0.26 -0.04 0.02 -0.04 2.15 2.35 1pnmB1 GLN 200 HB3 -0.13 0.07 -0.10 -0.04 2.02 1.82 1pnmB1 GLN 200 HG2 0.08 0.11 -0.13 -0.04 2.40 2.42 1pnmB1 GLN 200 HG3 -0.35 0.24 0.13 -0.04 2.39 2.37 1pnmB1 GLN 200 HE21 0.03 -0.11 -0.05 -0.04 6.97 6.80 1pnmB1 GLN 200 HE22 0.08 0.48 -0.07 -0.04 7.69 8.13 1pnmB1 SER 201 H 0.05 0.10 0.15 -0.55 8.46 8.21 1pnmB1 SER 201 HA 0.11 0.02 0.39 -0.75 4.49 4.26 1pnmB1 SER 201 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 1pnmB1 SER 201 HB3 0.05 0.00 0.05 -0.04 3.93 4.00 1pnmB1 GLY 202 H 0.16 0.14 0.20 -0.55 8.43 8.38 1pnmB1 GLY 202 HA2 0.16 -0.00 0.28 -0.51 4.01 3.93 1pnmB1 GLY 202 HA3 0.26 0.09 0.52 -0.51 4.01 4.37 1pnmB1 HIS 203 H 0.36 0.29 0.01 -0.55 8.41 8.53 1pnmB1 HIS 203 HA 0.03 0.06 0.55 -0.75 4.63 4.53 1pnmB1 HIS 203 HB2 0.50 0.04 0.02 -0.04 3.26 3.79 1pnmB1 HIS 203 HB3 0.21 -0.03 0.08 -0.04 3.20 3.42 1pnmB1 HIS 203 HD2 -0.02 0.04 -0.76 -0.04 6.97 6.19 1pnmB1 HIS 203 HE1 0.18 -0.06 -0.07 -0.04 7.75 7.75 1pnmB1 ASP 204 H 0.01 0.23 0.13 -0.55 8.40 8.22 1pnmB1 ASP 204 HA 0.07 0.16 0.66 -0.75 4.63 4.76 1pnmB1 ASP 204 HB2 0.01 0.04 0.04 -0.04 2.71 2.75 1pnmB1 ASP 204 HB3 -0.03 0.03 0.20 -0.04 2.70 2.86 1pnmB1 PRO 205 HA 0.04 0.12 0.36 -0.51 4.44 4.45 1pnmB1 PRO 205 HB2 -0.05 0.02 0.09 -0.04 2.28 2.30 1pnmB1 PRO 205 HB3 -0.17 0.02 0.05 -0.04 2.02 1.88 1pnmB1 PRO 205 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 1pnmB1 PRO 205 HG3 -0.06 0.07 0.07 -0.04 2.03 2.07 1pnmB1 PRO 205 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1pnmB1 PRO 205 HD3 0.00 0.41 0.21 -0.04 3.65 4.23 1pnmB1 ARG 206 H 0.03 0.06 -0.45 -0.55 8.46 7.54 1pnmB1 ARG 206 HA 0.02 0.11 0.62 -0.75 4.34 4.34 1pnmB1 ARG 206 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.79 1pnmB1 ARG 206 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1pnmB1 ARG 206 HG2 0.02 0.08 -0.02 -0.04 1.67 1.72 1pnmB1 ARG 206 HG3 0.01 -0.08 -0.06 -0.04 1.67 1.51 1pnmB1 ARG 206 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1pnmB1 ARG 206 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1pnmB1 LEU 207 H 0.02 0.40 -0.05 -0.55 8.37 8.19 1pnmB1 LEU 207 HA -0.02 0.11 0.77 -0.75 4.35 4.46 1pnmB1 LEU 207 HB2 -0.06 0.02 0.06 -0.04 1.64 1.63 1pnmB1 LEU 207 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 1pnmB1 LEU 207 HG -0.00 -0.01 -0.44 -0.04 1.64 1.14 1pnmB1 LEU 207 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1pnmB1 LEU 207 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 1pnmB1 PRO 208 HA -0.11 0.15 0.42 -0.51 4.44 4.39 1pnmB1 PRO 208 HB2 0.03 -0.02 -0.04 -0.04 2.28 2.20 1pnmB1 PRO 208 HB3 0.06 -0.03 -0.05 -0.04 2.02 1.96 1pnmB1 PRO 208 HG2 -0.03 0.00 0.02 -0.04 2.03 1.98 1pnmB1 PRO 208 HG3 -0.06 0.00 0.02 -0.04 2.03 1.95 1pnmB1 PRO 208 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 1pnmB1 PRO 208 HD3 -0.03 0.18 0.22 -0.04 3.65 3.97 1pnmB1 VAL 209 H -0.35 0.56 0.41 -0.55 8.24 8.30 1pnmB1 VAL 209 HA -0.55 0.24 0.95 -0.75 4.13 4.02 1pnmB1 VAL 209 HB -0.56 -0.01 0.15 -0.04 2.12 1.66 1pnmB1 VAL 209 HG13 -1.12 0.04 0.01 -0.04 0.97 -0.13 1pnmB1 VAL 209 HG23 -0.88 0.01 -0.06 -0.04 0.95 -0.02 1pnmB1 PRO 210 HA -0.03 0.17 0.66 -0.51 4.44 4.74 1pnmB1 PRO 210 HB2 0.21 -0.15 0.09 -0.04 2.28 2.39 1pnmB1 PRO 210 HB3 0.03 0.09 0.17 -0.04 2.02 2.27 1pnmB1 PRO 210 HG2 -0.04 0.04 0.10 -0.04 2.03 2.10 1pnmB1 PRO 210 HG3 -0.16 0.10 0.10 -0.04 2.03 2.03 1pnmB1 PRO 210 HD2 -1.01 0.08 0.24 -0.04 3.68 2.95 1pnmB1 PRO 210 HD3 -0.70 0.25 0.26 -0.04 3.65 3.42 1pnmB1 GLY 211 H 0.07 0.73 0.30 -0.55 8.43 8.98 1pnmB1 GLY 211 HA2 0.23 0.18 0.69 -0.51 4.01 4.60 1pnmB1 GLY 211 HA3 0.03 0.01 0.22 -0.51 4.01 3.76 1pnmB1 THR 212 H 0.17 0.08 -0.16 -0.55 8.28 7.82 1pnmB1 THR 212 HA 0.16 0.43 0.63 -0.75 4.39 4.85 1pnmB1 THR 212 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 1pnmB1 THR 212 HG23 0.02 0.02 0.12 -0.04 1.22 1.34 1pnmB1 GLY 213 H 0.25 0.09 -0.39 -0.55 8.43 7.83 1pnmB1 GLY 213 HA2 0.08 0.11 0.31 -0.51 4.01 4.00 1pnmB1 GLY 213 HA3 -0.08 0.18 0.95 -0.51 4.01 4.55 1pnmB1 LYS 214 H 0.02 0.09 0.01 -0.55 8.42 7.99 1pnmB1 LYS 214 HA -0.18 0.18 0.42 -0.75 4.32 3.98 1pnmB1 LYS 214 HB2 -0.51 -0.00 -0.01 -0.04 1.87 1.31 1pnmB1 LYS 214 HB3 -0.47 0.08 0.05 -0.04 1.79 1.41 1pnmB1 LYS 214 HG2 -0.11 0.05 0.00 -0.04 1.46 1.36 1pnmB1 LYS 214 HG3 -0.12 0.03 -0.02 -0.04 1.46 1.31 1pnmB1 LYS 214 HD2 0.00 -0.22 -0.03 -0.04 1.69 1.40 1pnmB1 LYS 214 HD3 0.06 0.03 -0.01 -0.04 1.68 1.72 1pnmB1 LYS 214 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1pnmB1 LYS 214 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1pnmB1 TRP 215 H 0.16 -0.09 -0.14 -0.55 7.97 7.35 1pnmB1 TRP 215 HA 0.08 0.19 0.60 -0.75 4.62 4.74 1pnmB1 TRP 215 HB2 0.05 0.26 0.10 -0.04 3.23 3.60 1pnmB1 TRP 215 HB3 -0.15 0.00 0.08 -0.04 3.23 3.13 1pnmB1 TRP 215 HD1 -0.01 -0.14 0.03 -0.04 7.22 7.07 1pnmB1 TRP 215 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.12 1pnmB1 TRP 215 HE3 -0.10 -0.03 0.01 -0.04 7.59 7.43 1pnmB1 TRP 215 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 1pnmB1 TRP 215 HZ3 0.05 0.02 -0.47 -0.04 7.13 6.69 1pnmB1 TRP 215 HH2 0.01 0.08 -0.14 -0.04 7.19 7.10 1pnmB1 ASP 216 H 0.21 0.10 -0.44 -0.55 8.40 7.73 1pnmB1 ASP 216 HA 0.21 -0.05 0.33 -0.75 4.63 4.36 1pnmB1 ASP 216 HB2 0.12 0.13 0.02 -0.04 2.71 2.94 1pnmB1 ASP 216 HB3 0.08 0.12 -0.03 -0.04 2.70 2.82 1pnmB1 TRP 217 H 0.06 0.04 0.14 -0.55 7.97 7.66 1pnmB1 TRP 217 HA 0.20 0.02 0.44 -0.75 4.62 4.54 1pnmB1 TRP 217 HB2 0.11 -0.01 0.02 -0.04 3.23 3.32 1pnmB1 TRP 217 HB3 0.12 0.08 0.12 -0.04 3.23 3.50 1pnmB1 TRP 217 HD1 0.34 0.02 -0.01 -0.04 7.22 7.53 1pnmB1 TRP 217 HE1 0.21 0.01 -0.08 -0.04 10.20 10.30 1pnmB1 TRP 217 HE3 0.06 0.04 -0.07 -0.04 7.59 7.58 1pnmB1 TRP 217 HZ2 0.15 -0.05 -0.10 -0.04 7.44 7.40 1pnmB1 TRP 217 HZ3 -0.02 0.05 -0.26 -0.04 7.13 6.87 1pnmB1 TRP 217 HH2 -0.00 -0.04 -0.46 -0.04 7.19 6.65 1pnmB1 LYS 218 H 0.27 0.74 0.34 -0.55 8.42 9.22 1pnmB1 LYS 218 HA 0.12 0.09 0.43 -0.75 4.32 4.21 1pnmB1 LYS 218 HB2 0.10 0.03 -0.02 -0.04 1.87 1.93 1pnmB1 LYS 218 HB3 0.07 -0.06 0.03 -0.04 1.79 1.79 1pnmB1 LYS 218 HG2 0.06 0.00 -0.03 -0.04 1.46 1.45 1pnmB1 LYS 218 HG3 0.12 0.01 -0.15 -0.04 1.46 1.39 1pnmB1 LYS 218 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.59 1pnmB1 LYS 218 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1pnmB1 LYS 218 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.88 1pnmB1 LYS 218 HE3 0.07 0.20 -0.28 -0.04 2.99 2.94 1pnmB1 GLY 219 H 0.23 0.23 0.00 -0.55 8.43 8.34 1pnmB1 GLY 219 HA2 0.15 0.05 0.18 -0.51 4.01 3.88 1pnmB1 GLY 219 HA3 0.08 0.12 0.64 -0.51 4.01 4.34 1pnmB1 LEU 220 H 0.04 0.24 0.17 -0.55 8.37 8.28 1pnmB1 LEU 220 HA -0.05 0.12 0.85 -0.75 4.35 4.51 1pnmB1 LEU 220 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 1pnmB1 LEU 220 HB3 -0.03 0.10 0.09 -0.04 1.64 1.76 1pnmB1 LEU 220 HG 0.07 -0.11 -0.18 -0.04 1.64 1.37 1pnmB1 LEU 220 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1pnmB1 LEU 220 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.66 1pnmB1 LEU 221 H -0.01 0.69 0.21 -0.55 8.37 8.71 1pnmB1 LEU 221 HA 0.02 0.04 0.55 -0.75 4.35 4.21 1pnmB1 LEU 221 HB2 0.07 0.00 0.00 -0.04 1.64 1.68 1pnmB1 LEU 221 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1pnmB1 LEU 221 HG -0.01 0.08 -0.26 -0.04 1.64 1.40 1pnmB1 LEU 221 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 1pnmB1 LEU 221 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 1pnmB1 PRO 222 HA 0.05 0.13 0.51 -0.51 4.44 4.62 1pnmB1 PRO 222 HB2 0.04 -0.13 0.05 -0.04 2.28 2.19 1pnmB1 PRO 222 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1pnmB1 PRO 222 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 1pnmB1 PRO 222 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 1pnmB1 PRO 222 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1pnmB1 PRO 222 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 1pnmB1 PHE 223 H 0.15 0.16 0.18 -0.55 8.34 8.28 1pnmB1 PHE 223 HA -0.05 0.18 0.33 -0.75 4.62 4.32 1pnmB1 PHE 223 HB2 -0.11 0.11 0.16 -0.04 3.15 3.26 1pnmB1 PHE 223 HB3 -0.09 -0.07 0.11 -0.04 3.06 2.97 1pnmB1 PHE 223 HD2 -0.15 0.02 -0.05 -0.04 7.28 7.06 1pnmB1 PHE 223 HE2 -0.28 -0.02 -0.15 -0.04 7.38 6.90 1pnmB1 PHE 223 HZ -0.35 -0.07 -0.08 -0.04 7.32 6.78 1pnmB1 GLU 224 H 0.02 0.00 -0.27 -0.55 8.60 7.80 1pnmB1 GLU 224 HA -0.14 0.07 0.33 -0.75 4.29 3.80 1pnmB1 GLU 224 HB2 0.00 -0.05 0.05 -0.04 2.09 2.05 1pnmB1 GLU 224 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 1pnmB1 GLU 224 HG2 -0.02 0.03 -0.17 -0.04 2.34 2.14 1pnmB1 GLU 224 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 1pnmB1 MET 225 H -0.04 0.26 -0.32 -0.55 8.47 7.82 1pnmB1 MET 225 HA -0.03 0.02 0.47 -0.75 4.52 4.24 1pnmB1 MET 225 HB2 0.02 0.19 -0.04 -0.04 2.15 2.28 1pnmB1 MET 225 HB3 0.01 -0.04 0.03 -0.04 2.03 1.99 1pnmB1 MET 225 HG2 -0.00 -0.17 -0.02 -0.04 2.63 2.40 1pnmB1 MET 225 HG3 0.01 -0.04 0.05 -0.04 2.56 2.54 1pnmB1 MET 225 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1pnmB1 ASN 226 H -0.22 0.21 -0.35 -0.55 8.53 7.62 1pnmB1 ASN 226 HA 0.00 0.05 0.44 -0.75 4.76 4.50 1pnmB1 ASN 226 HB2 -0.60 0.01 0.13 -0.04 2.88 2.37 1pnmB1 ASN 226 HB3 -0.17 0.32 0.07 -0.04 2.79 2.96 1pnmB1 ASN 226 HD21 0.20 0.39 -0.01 -0.04 7.03 7.57 1pnmB1 ASN 226 HD22 0.10 0.39 0.07 -0.04 7.74 8.26 1pnmB1 PRO 227 HA -0.05 0.04 0.42 -0.51 4.44 4.33 1pnmB1 PRO 227 HB2 -0.12 -0.07 -0.03 -0.04 2.28 2.02 1pnmB1 PRO 227 HB3 -0.08 0.01 -0.01 -0.04 2.02 1.89 1pnmB1 PRO 227 HG2 -0.82 -0.03 0.06 -0.04 2.03 1.20 1pnmB1 PRO 227 HG3 -0.22 0.05 0.06 -0.04 2.03 1.87 1pnmB1 PRO 227 HD2 -0.03 0.13 0.22 -0.04 3.68 3.95 1pnmB1 PRO 227 HD3 0.04 0.24 0.25 -0.04 3.65 4.15 1pnmB1 LYS 228 H 0.01 0.27 0.26 -0.55 8.42 8.40 1pnmB1 LYS 228 HA -0.00 0.09 0.49 -0.75 4.32 4.14 1pnmB1 LYS 228 HB2 0.26 0.02 0.25 -0.04 1.87 2.36 1pnmB1 LYS 228 HB3 -0.09 0.10 0.07 -0.04 1.79 1.83 1pnmB1 LYS 228 HG2 -0.04 0.09 -0.02 -0.04 1.46 1.46 1pnmB1 LYS 228 HG3 0.16 -0.12 -0.13 -0.04 1.46 1.33 1pnmB1 LYS 228 HD2 0.10 -0.14 -0.07 -0.04 1.69 1.53 1pnmB1 LYS 228 HD3 -0.18 -0.00 -0.06 -0.04 1.68 1.40 1pnmB1 LYS 228 HE2 -0.14 -0.05 -0.03 -0.04 2.99 2.73 1pnmB1 LYS 228 HE3 -0.30 -0.14 -0.07 -0.04 2.99 2.43 1pnmB1 VAL 229 H 0.34 0.61 0.39 -0.55 8.24 9.02 1pnmB1 VAL 229 HA 0.13 0.27 1.02 -0.75 4.13 4.80 1pnmB1 VAL 229 HB 0.06 -0.02 -0.36 -0.04 2.12 1.76 1pnmB1 VAL 229 HG13 0.03 0.01 0.06 -0.04 0.97 1.03 1pnmB1 VAL 229 HG23 0.19 -0.00 -0.08 -0.04 0.95 1.01 1pnmB1 TYR 230 H 0.04 0.31 0.12 -0.55 8.29 8.20 1pnmB1 TYR 230 HA -0.55 0.15 1.00 -0.75 4.56 4.41 1pnmB1 TYR 230 HB2 -0.87 0.01 -0.08 -0.04 3.06 2.08 1pnmB1 TYR 230 HB3 -0.34 0.03 0.09 -0.04 2.98 2.71 1pnmB1 TYR 230 HD2 -1.18 0.03 -0.04 -0.04 7.15 5.92 1pnmB1 TYR 230 HE2 -0.37 -0.03 -0.10 -0.04 6.85 6.31 1pnmB1 ASN 231 H -0.62 0.78 0.35 -0.55 8.53 8.50 1pnmB1 ASN 231 HA -0.30 -0.00 0.43 -0.75 4.76 4.13 1pnmB1 ASN 231 HB2 -0.63 -0.00 -0.40 -0.04 2.88 1.81 1pnmB1 ASN 231 HB3 -0.28 0.05 0.19 -0.04 2.79 2.70 1pnmB1 ASN 231 HD21 -0.36 -0.05 0.03 -0.04 7.03 6.61 1pnmB1 ASN 231 HD22 -0.38 0.04 0.00 -0.04 7.74 7.36 1pnmB1 PRO 232 HA -0.07 0.07 0.44 -0.51 4.44 4.37 1pnmB1 PRO 232 HB2 -0.11 -0.04 0.03 -0.04 2.28 2.12 1pnmB1 PRO 232 HB3 -0.05 0.06 0.02 -0.04 2.02 2.01 1pnmB1 PRO 232 HG2 -0.08 -0.15 -0.03 -0.04 2.03 1.73 1pnmB1 PRO 232 HG3 -0.05 0.17 -0.15 -0.04 2.03 1.96 1pnmB1 PRO 232 HD2 -0.12 0.03 0.06 -0.04 3.68 3.61 1pnmB1 PRO 232 HD3 -0.08 0.10 -0.23 -0.04 3.65 3.40 1pnmB1 GLN 233 H -0.06 0.14 0.20 -0.55 8.47 8.21 1pnmB1 GLN 233 HA -0.05 0.11 0.40 -0.75 4.36 4.08 1pnmB1 GLN 233 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 1pnmB1 GLN 233 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1pnmB1 GLN 233 HG2 -0.03 0.03 0.10 -0.04 2.40 2.47 1pnmB1 GLN 233 HG3 -0.03 -0.04 0.16 -0.04 2.39 2.44 1pnmB1 GLN 233 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 1pnmB1 GLN 233 HE22 -0.02 0.01 0.06 -0.04 7.69 7.71 1pnmB1 SER 234 H -0.11 0.03 -0.16 -0.55 8.46 7.67 1pnmB1 SER 234 HA -0.04 0.12 0.45 -0.75 4.49 4.27 1pnmB1 SER 234 HB2 -0.34 0.06 -0.10 -0.04 3.95 3.54 1pnmB1 SER 234 HB3 -0.23 0.00 0.06 -0.04 3.93 3.72 1pnmB1 GLY 235 H -0.06 0.27 -0.25 -0.55 8.43 7.84 1pnmB1 GLY 235 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 1pnmB1 GLY 235 HA3 0.06 0.16 0.45 -0.51 4.01 4.17 1pnmB1 TYR 236 H -0.11 0.11 -0.13 -0.55 8.29 7.61 1pnmB1 TYR 236 HA 0.04 0.25 0.84 -0.75 4.56 4.93 1pnmB1 TYR 236 HB2 0.05 0.03 0.04 -0.04 3.06 3.14 1pnmB1 TYR 236 HB3 0.01 0.09 -0.29 -0.04 2.98 2.75 1pnmB1 TYR 236 HD2 0.01 0.07 -0.35 -0.04 7.15 6.84 1pnmB1 TYR 236 HE2 -0.03 -0.00 -0.14 -0.04 6.85 6.64 1pnmB1 ILE 237 H 0.25 0.68 0.32 -0.55 8.25 8.95 1pnmB1 ILE 237 HA -0.01 0.14 0.79 -0.75 4.18 4.34 1pnmB1 ILE 237 HB 0.20 -0.06 0.09 -0.04 1.89 2.08 1pnmB1 ILE 237 HG12 0.09 0.03 -0.11 -0.04 1.49 1.46 1pnmB1 ILE 237 HG13 0.04 0.03 -0.43 -0.04 1.21 0.81 1pnmB1 ILE 237 HG23 0.22 0.02 -0.24 -0.04 0.93 0.88 1pnmB1 ILE 237 HD13 0.21 0.01 -0.31 -0.04 0.88 0.75 1pnmB1 ALA 238 H 0.08 0.25 0.12 -0.55 8.40 8.31 1pnmB1 ALA 238 HA 0.19 0.39 1.04 -0.75 4.34 5.21 1pnmB1 ALA 238 HB3 0.21 -0.01 -0.02 -0.04 1.41 1.55 1pnmB1 ASN 239 H 0.14 0.61 0.35 -0.55 8.53 9.08 1pnmB1 ASN 239 HA 0.15 0.03 0.60 -0.75 4.76 4.78 1pnmB1 ASN 239 HB2 0.17 0.11 -0.24 -0.04 2.88 2.88 1pnmB1 ASN 239 HB3 0.24 0.01 -0.06 -0.04 2.79 2.93 1pnmB1 ASN 239 HD21 0.20 0.26 -0.04 -0.04 7.03 7.41 1pnmB1 ASN 239 HD22 0.05 0.08 -0.06 -0.04 7.74 7.77 1pnmB1 TRP 240 H 0.29 0.01 0.06 -0.55 7.97 7.79 1pnmB1 TRP 240 HA 0.12 0.38 0.57 -0.75 4.62 4.94 1pnmB1 TRP 240 HB2 0.09 -0.01 -0.23 -0.04 3.23 3.03 1pnmB1 TRP 240 HB3 0.06 -0.16 -0.00 -0.04 3.23 3.09 1pnmB1 TRP 240 HD1 0.10 0.24 -0.27 -0.04 7.22 7.25 1pnmB1 TRP 240 HE1 0.07 0.01 -0.07 -0.04 10.20 10.17 1pnmB1 TRP 240 HE3 0.01 -0.08 -0.21 -0.04 7.59 7.27 1pnmB1 TRP 240 HZ2 0.08 0.02 -0.03 -0.04 7.44 7.47 1pnmB1 TRP 240 HZ3 -0.04 -0.02 -0.01 -0.04 7.13 7.02 1pnmB1 TRP 240 HH2 0.02 0.21 0.04 -0.04 7.19 7.43 1pnmB1 ASN 241 H 0.38 0.14 0.03 -0.55 8.53 8.54 1pnmB1 ASN 241 HA 0.49 0.17 0.31 -0.75 4.76 4.97 1pnmB1 ASN 241 HB2 0.35 0.07 0.26 -0.04 2.88 3.52 1pnmB1 ASN 241 HB3 0.64 -0.03 0.15 -0.04 2.79 3.51 1pnmB1 ASN 241 HD21 0.37 -0.16 0.12 -0.04 7.03 7.31 1pnmB1 ASN 241 HD22 0.49 0.29 0.09 -0.04 7.74 8.57 1pnmB1 ASN 242 H 0.19 -0.22 -0.08 -0.55 8.53 7.88 1pnmB1 ASN 242 HA -0.08 0.13 0.56 -0.75 4.76 4.62 1pnmB1 ASN 242 HB2 -0.19 0.01 0.10 -0.04 2.88 2.76 1pnmB1 ASN 242 HB3 0.00 -0.13 0.00 -0.04 2.79 2.63 1pnmB1 ASN 242 HD21 -0.07 0.08 -0.04 -0.04 7.03 6.95 1pnmB1 ASN 242 HD22 -0.17 0.12 -0.09 -0.04 7.74 7.55 1pnmB1 SER 243 H -1.07 0.05 0.10 -0.55 8.46 6.99 1pnmB1 SER 243 HA -2.35 0.18 0.38 -0.75 4.49 1.94 1pnmB1 SER 243 HB2 -0.90 0.02 0.10 -0.04 3.95 3.14 1pnmB1 SER 243 HB3 -0.47 -0.08 0.05 -0.04 3.93 3.39 1pnmB1 PRO 244 HA -0.09 0.08 0.44 -0.51 4.44 4.36 1pnmB1 PRO 244 HB2 -0.35 0.02 -0.09 -0.04 2.28 1.82 1pnmB1 PRO 244 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 1pnmB1 PRO 244 HG2 -1.42 0.05 0.03 -0.04 2.03 0.65 1pnmB1 PRO 244 HG3 -0.53 0.07 0.04 -0.04 2.03 1.57 1pnmB1 PRO 244 HD2 -0.54 0.07 0.17 -0.04 3.68 3.33 1pnmB1 PRO 244 HD3 -0.94 0.23 0.17 -0.04 3.65 3.07 1pnmB1 GLN 245 H -0.20 0.22 -0.04 -0.55 8.47 7.91 1pnmB1 GLN 245 HA -0.05 0.05 0.44 -0.75 4.36 4.04 1pnmB1 GLN 245 HB2 -0.02 0.17 -0.27 -0.04 2.15 1.99 1pnmB1 GLN 245 HB3 -0.05 -0.02 -0.15 -0.04 2.02 1.76 1pnmB1 GLN 245 HG2 0.03 0.14 -0.10 -0.04 2.40 2.43 1pnmB1 GLN 245 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 1pnmB1 GLN 245 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 1pnmB1 GLN 245 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 1pnmB1 LYS 246 H -0.00 0.14 0.10 -0.55 8.42 8.10 1pnmB1 LYS 246 HA 0.02 -0.00 0.40 -0.75 4.32 3.98 1pnmB1 LYS 246 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 1pnmB1 LYS 246 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 1pnmB1 LYS 246 HG2 0.03 0.04 -0.04 -0.04 1.46 1.45 1pnmB1 LYS 246 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1pnmB1 LYS 246 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1pnmB1 LYS 246 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1pnmB1 LYS 246 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1pnmB1 LYS 246 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1pnmB1 ASP 247 H 0.06 0.11 0.21 -0.55 8.40 8.24 1pnmB1 ASP 247 HA 0.07 0.00 0.30 -0.75 4.63 4.25 1pnmB1 ASP 247 HB2 0.04 0.27 0.10 -0.04 2.71 3.07 1pnmB1 ASP 247 HB3 0.03 -0.01 0.22 -0.04 2.70 2.89 1pnmB1 TYR 248 H 0.18 0.36 -0.09 -0.55 8.29 8.19 1pnmB1 TYR 248 HA 0.03 0.15 0.64 -0.75 4.56 4.62 1pnmB1 TYR 248 HB2 -0.05 -0.01 -0.05 -0.04 3.06 2.91 1pnmB1 TYR 248 HB3 -0.04 -0.11 0.12 -0.04 2.98 2.90 1pnmB1 TYR 248 HD2 0.13 -0.03 -0.15 -0.04 7.15 7.07 1pnmB1 TYR 248 HE2 -0.08 -0.02 -0.03 -0.04 6.85 6.68 1pnmB1 PRO 249 HA 0.11 0.01 0.62 -0.51 4.44 4.68 1pnmB1 PRO 249 HB2 -0.08 0.07 0.04 -0.04 2.28 2.27 1pnmB1 PRO 249 HB3 -0.06 0.01 0.10 -0.04 2.02 2.02 1pnmB1 PRO 249 HG2 -0.39 -0.03 0.15 -0.04 2.03 1.72 1pnmB1 PRO 249 HG3 -0.24 0.02 0.13 -0.04 2.03 1.90 1pnmB1 PRO 249 HD2 -1.22 0.05 0.25 -0.04 3.68 2.72 1pnmB1 PRO 249 HD3 -0.28 0.31 0.34 -0.04 3.65 3.99 1pnmB1 ALA 250 H 0.01 0.06 0.17 -0.55 8.40 8.10 1pnmB1 ALA 250 HA -0.41 0.17 0.58 -0.75 4.34 3.93 1pnmB1 ALA 250 HB3 -0.75 -0.02 0.05 -0.04 1.41 0.66 1pnmB1 SER 251 H -0.31 0.48 0.18 -0.55 8.46 8.26 1pnmB1 SER 251 HA -0.02 -0.02 0.11 -0.75 4.49 3.80 1pnmB1 SER 251 HB2 -0.16 0.11 0.05 -0.04 3.95 3.91 1pnmB1 SER 251 HB3 -0.27 0.02 0.01 -0.04 3.93 3.64 1pnmB1 ASP 252 H -0.00 0.06 0.16 -0.55 8.40 8.07 1pnmB1 ASP 252 HA 0.00 0.20 0.45 -0.75 4.63 4.52 1pnmB1 ASP 252 HB2 0.02 -0.01 0.24 -0.04 2.71 2.92 1pnmB1 ASP 252 HB3 0.01 0.11 0.10 -0.04 2.70 2.89 1pnmB1 LEU 253 H -0.05 0.00 -0.34 -0.55 8.37 7.43 1pnmB1 LEU 253 HA -0.18 -0.02 0.44 -0.75 4.35 3.84 1pnmB1 LEU 253 HB2 -0.07 0.08 0.01 -0.04 1.64 1.62 1pnmB1 LEU 253 HB3 -0.26 -0.11 -0.11 -0.04 1.64 1.12 1pnmB1 LEU 253 HG -0.07 -0.03 0.02 -0.04 1.64 1.52 1pnmB1 LEU 253 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.79 1pnmB1 LEU 253 HD23 -0.19 0.00 0.01 -0.04 0.89 0.67 1pnmB1 PHE 254 H -0.33 0.08 0.22 -0.55 8.34 7.76 1pnmB1 PHE 254 HA 0.03 0.18 0.29 -0.75 4.62 4.36 1pnmB1 PHE 254 HB2 0.13 0.03 0.07 -0.04 3.15 3.34 1pnmB1 PHE 254 HB3 -0.04 0.06 0.16 -0.04 3.06 3.20 1pnmB1 PHE 254 HD2 -0.38 0.06 -0.09 -0.04 7.28 6.83 1pnmB1 PHE 254 HE2 -0.74 0.02 0.03 -0.04 7.38 6.64 1pnmB1 PHE 254 HZ -1.14 0.00 0.01 -0.04 7.32 6.16 1pnmB1 ALA 255 H -0.92 -0.01 -0.14 -0.55 8.40 6.79 1pnmB1 ALA 255 HA -0.01 0.06 0.45 -0.75 4.34 4.08 1pnmB1 ALA 255 HB3 -0.37 -0.01 0.08 -0.04 1.41 1.06 1pnmB1 PHE 256 H -0.03 0.62 -0.54 -0.55 8.34 7.84 1pnmB1 PHE 256 HA -0.21 0.11 0.94 -0.75 4.62 4.70 1pnmB1 PHE 256 HB2 -0.27 -0.12 -0.11 -0.04 3.15 2.61 1pnmB1 PHE 256 HB3 -0.25 0.06 0.02 -0.04 3.06 2.85 1pnmB1 PHE 256 HD2 -0.57 -0.01 -0.12 -0.04 7.28 6.53 1pnmB1 PHE 256 HE2 -1.34 -0.00 -0.03 -0.04 7.38 5.96 1pnmB1 PHE 256 HZ 0.15 0.30 0.03 -0.04 7.32 7.75 1pnmB1 LEU 257 H -0.60 0.22 0.15 -0.55 8.37 7.60 1pnmB1 LEU 257 HA -0.20 0.21 0.79 -0.75 4.35 4.39 1pnmB1 LEU 257 HB2 -0.10 -0.06 -0.07 -0.04 1.64 1.37 1pnmB1 LEU 257 HB3 -0.03 -0.02 -0.14 -0.04 1.64 1.41 1pnmB1 LEU 257 HG 0.00 0.02 -0.40 -0.04 1.64 1.22 1pnmB1 LEU 257 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1pnmB1 LEU 257 HD23 0.03 0.05 -0.01 -0.04 0.89 0.93 1pnmB1 TRP 258 H 0.01 0.26 0.09 -0.55 7.97 7.78 1pnmB1 TRP 258 HA -0.13 0.15 0.92 -0.75 4.62 4.81 1pnmB1 TRP 258 HB2 0.05 0.03 0.20 -0.04 3.23 3.48 1pnmB1 TRP 258 HB3 0.02 -0.02 0.08 -0.04 3.23 3.27 1pnmB1 TRP 258 HD1 -0.16 0.06 0.10 -0.04 7.22 7.18 1pnmB1 TRP 258 HE1 0.35 0.60 0.10 -0.04 10.20 11.21 1pnmB1 TRP 258 HE3 0.16 0.10 0.01 -0.04 7.59 7.82 1pnmB1 TRP 258 HZ2 0.43 0.18 -0.19 -0.04 7.44 7.81 1pnmB1 TRP 258 HZ3 0.38 0.07 -0.51 -0.04 7.13 7.03 1pnmB1 TRP 258 HH2 0.25 0.03 -0.22 -0.04 7.19 7.20 1pnmB1 GLY 259 H 0.09 0.26 0.02 -0.55 8.43 8.25 1pnmB1 GLY 259 HA2 0.10 0.22 0.76 -0.51 4.01 4.59 1pnmB1 GLY 259 HA3 0.08 0.01 0.27 -0.51 4.01 3.85 1pnmB1 GLY 260 H 0.12 0.16 0.11 -0.55 8.43 8.27 1pnmB1 GLY 260 HA2 0.06 0.09 0.33 -0.51 4.01 3.98 1pnmB1 GLY 260 HA3 0.20 0.07 0.27 -0.51 4.01 4.03 1pnmB1 ALA 261 H -0.10 0.07 -0.18 -0.55 8.40 7.65 1pnmB1 ALA 261 HA -0.52 0.11 0.67 -0.75 4.34 3.85 1pnmB1 ALA 261 HB3 -0.61 0.00 0.04 -0.04 1.41 0.80 1pnmB1 ASP 262 H -0.18 0.30 0.10 -0.55 8.40 8.08 1pnmB1 ASP 262 HA -0.12 0.16 0.79 -0.75 4.63 4.71 1pnmB1 ASP 262 HB2 -0.04 0.25 -0.20 -0.04 2.71 2.67 1pnmB1 ASP 262 HB3 -0.06 -0.08 -0.00 -0.04 2.70 2.52 1pnmB1 ARG 263 H -0.21 0.25 0.15 -0.55 8.46 8.10 1pnmB1 ARG 263 HA -0.19 0.09 0.36 -0.75 4.34 3.86 1pnmB1 ARG 263 HB2 -0.84 0.08 0.13 -0.04 1.90 1.23 1pnmB1 ARG 263 HB3 -0.47 -0.04 0.14 -0.04 1.80 1.39 1pnmB1 ARG 263 HG2 -0.45 -0.04 0.16 -0.04 1.67 1.30 1pnmB1 ARG 263 HG3 -0.69 -0.01 -0.01 -0.04 1.67 0.92 1pnmB1 ARG 263 HD2 -2.57 0.04 0.05 -0.04 3.22 0.70 1pnmB1 ARG 263 HD3 -0.80 -0.06 0.15 -0.04 3.22 2.48 1pnmB1 VAL 264 H -0.00 0.10 -0.26 -0.55 8.24 7.53 1pnmB1 VAL 264 HA 0.34 0.09 0.26 -0.75 4.13 4.06 1pnmB1 VAL 264 HB 0.14 -0.06 0.01 -0.04 2.12 2.17 1pnmB1 VAL 264 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 1pnmB1 VAL 264 HG23 0.15 0.03 -0.18 -0.04 0.95 0.92 1pnmB1 THR 265 H -0.01 0.35 -0.27 -0.55 8.28 7.79 1pnmB1 THR 265 HA -0.00 0.01 0.36 -0.75 4.39 4.00 1pnmB1 THR 265 HB -0.07 0.07 0.05 -0.04 4.32 4.34 1pnmB1 THR 265 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.08 1pnmB1 GLU 266 H 0.02 0.36 -0.25 -0.55 8.60 8.18 1pnmB1 GLU 266 HA -0.05 0.02 0.40 -0.75 4.29 3.90 1pnmB1 GLU 266 HB2 0.20 0.17 0.10 -0.04 2.09 2.52 1pnmB1 GLU 266 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.98 1pnmB1 GLU 266 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.33 1pnmB1 GLU 266 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1pnmB1 ILE 267 H 0.05 0.32 -0.21 -0.55 8.25 7.86 1pnmB1 ILE 267 HA -0.33 0.08 0.52 -0.75 4.18 3.69 1pnmB1 ILE 267 HB 0.02 0.09 0.12 -0.04 1.89 2.07 1pnmB1 ILE 267 HG12 -0.48 0.03 -0.04 -0.04 1.49 0.96 1pnmB1 ILE 267 HG13 0.06 -0.01 -0.03 -0.04 1.21 1.18 1pnmB1 ILE 267 HG23 -0.29 -0.00 -0.13 -0.04 0.93 0.46 1pnmB1 ILE 267 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1pnmB1 ASP 268 H -0.02 0.44 -0.00 -0.55 8.40 8.26 1pnmB1 ASP 268 HA -0.08 0.01 0.30 -0.75 4.63 4.11 1pnmB1 ASP 268 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 1pnmB1 ASP 268 HB3 0.06 0.00 -0.05 -0.04 2.70 2.68 1pnmB1 ARG 269 H -0.08 0.61 -0.13 -0.55 8.46 8.31 1pnmB1 ARG 269 HA -0.07 -0.01 0.24 -0.75 4.34 3.75 1pnmB1 ARG 269 HB2 -0.12 0.05 -0.12 -0.04 1.90 1.68 1pnmB1 ARG 269 HB3 -0.09 -0.04 -0.00 -0.04 1.80 1.63 1pnmB1 ARG 269 HG2 -0.07 -0.05 -0.02 -0.04 1.67 1.49 1pnmB1 ARG 269 HG3 -0.08 0.07 0.04 -0.04 1.67 1.66 1pnmB1 ARG 269 HD2 -0.11 0.03 -0.03 -0.04 3.22 3.07 1pnmB1 ARG 269 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1pnmB1 LEU 270 H -0.19 0.29 -0.29 -0.55 8.37 7.64 1pnmB1 LEU 270 HA -0.18 0.00 0.54 -0.75 4.35 3.96 1pnmB1 LEU 270 HB2 -0.34 0.14 0.16 -0.04 1.64 1.57 1pnmB1 LEU 270 HB3 -0.30 -0.06 0.02 -0.04 1.64 1.26 1pnmB1 LEU 270 HG -0.19 0.07 0.06 -0.04 1.64 1.54 1pnmB1 LEU 270 HD13 -0.26 -0.02 0.01 -0.04 0.93 0.61 1pnmB1 LEU 270 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 1pnmB1 LEU 271 H -0.34 0.53 -0.08 -0.55 8.37 7.94 1pnmB1 LEU 271 HA -0.33 0.04 0.41 -0.75 4.35 3.72 1pnmB1 LEU 271 HB2 -1.02 -0.00 -0.01 -0.04 1.64 0.57 1pnmB1 LEU 271 HB3 -0.69 -0.01 -0.02 -0.04 1.64 0.88 1pnmB1 LEU 271 HG -0.52 0.20 -0.05 -0.04 1.64 1.24 1pnmB1 LEU 271 HD13 -0.38 -0.04 -0.16 -0.04 0.93 0.31 1pnmB1 LEU 271 HD23 -0.45 -0.01 -0.13 -0.04 0.89 0.26 1pnmB1 GLU 272 H -0.19 0.56 -0.11 -0.55 8.60 8.31 1pnmB1 GLU 272 HA -0.07 0.12 0.41 -0.75 4.29 3.99 1pnmB1 GLU 272 HB2 -0.06 0.07 0.03 -0.04 2.09 2.09 1pnmB1 GLU 272 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1pnmB1 GLU 272 HG2 0.09 -0.01 -0.02 -0.04 2.34 2.36 1pnmB1 GLU 272 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 1pnmB1 GLN 273 H -0.13 0.23 -0.39 -0.55 8.47 7.64 1pnmB1 GLN 273 HA -0.07 -0.06 0.35 -0.75 4.36 3.82 1pnmB1 GLN 273 HB2 -0.13 0.23 0.16 -0.04 2.15 2.37 1pnmB1 GLN 273 HB3 -0.10 -0.09 -0.09 -0.04 2.02 1.70 1pnmB1 GLN 273 HG2 -0.08 -0.09 0.04 -0.04 2.40 2.24 1pnmB1 GLN 273 HG3 -0.09 0.19 0.05 -0.04 2.39 2.49 1pnmB1 GLN 273 HE21 -0.10 -0.06 -0.07 -0.04 6.97 6.70 1pnmB1 GLN 273 HE22 -0.10 0.01 -0.11 -0.04 7.69 7.45 1pnmB1 LYS 274 H -0.11 0.31 -0.22 -0.55 8.42 7.85 1pnmB1 LYS 274 HA -0.05 0.12 0.86 -0.75 4.32 4.49 1pnmB1 LYS 274 HB2 -0.09 0.02 -0.00 -0.04 1.87 1.76 1pnmB1 LYS 274 HB3 -0.05 0.12 -0.06 -0.04 1.79 1.76 1pnmB1 LYS 274 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.35 1pnmB1 LYS 274 HG3 -0.07 -0.00 -0.17 -0.04 1.46 1.18 1pnmB1 LYS 274 HD2 -0.06 -0.07 0.02 -0.04 1.69 1.54 1pnmB1 LYS 274 HD3 -0.07 -0.05 -0.03 -0.04 1.68 1.49 1pnmB1 LYS 274 HE2 -0.12 0.14 -0.02 -0.04 2.99 2.95 1pnmB1 LYS 274 HE3 -0.10 -0.05 -0.04 -0.04 2.99 2.76 1pnmB1 PRO 275 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1pnmB1 PRO 275 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1pnmB1 PRO 275 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1pnmB1 PRO 275 HG2 -0.02 -0.04 0.11 -0.04 2.03 2.04 1pnmB1 PRO 275 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1pnmB1 PRO 275 HD2 -0.03 0.04 0.25 -0.04 3.68 3.90 1pnmB1 PRO 275 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 1pnmB1 ARG 276 H -0.03 0.09 -0.04 -0.55 8.46 7.93 1pnmB1 ARG 276 HA -0.01 0.43 0.74 -0.75 4.34 4.75 1pnmB1 ARG 276 HB2 -0.01 -0.14 -0.08 -0.04 1.90 1.63 1pnmB1 ARG 276 HB3 -0.00 -0.10 -0.29 -0.04 1.80 1.36 1pnmB1 ARG 276 HG2 0.00 0.06 -0.46 -0.04 1.67 1.24 1pnmB1 ARG 276 HG3 -0.00 0.19 -0.27 -0.04 1.67 1.55 1pnmB1 ARG 276 HD2 -0.00 -0.13 -0.11 -0.04 3.22 2.93 1pnmB1 ARG 276 HD3 0.00 -0.08 -0.12 -0.04 3.22 2.98 1pnmB1 LEU 277 H -0.01 0.73 0.26 -0.55 8.37 8.81 1pnmB1 LEU 277 HA -0.03 0.07 0.86 -0.75 4.35 4.49 1pnmB1 LEU 277 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 1pnmB1 LEU 277 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1pnmB1 LEU 277 HG -0.08 0.07 -0.23 -0.04 1.64 1.36 1pnmB1 LEU 277 HD13 -0.09 0.05 -0.14 -0.04 0.93 0.71 1pnmB1 LEU 277 HD23 -0.12 -0.02 -0.18 -0.04 0.89 0.52 1pnmB1 THR 278 H -0.01 0.09 0.15 -0.55 8.28 7.96 1pnmB1 THR 278 HA 0.01 0.43 0.74 -0.75 4.39 4.82 1pnmB1 THR 278 HB -0.01 -0.03 0.18 -0.04 4.32 4.42 1pnmB1 THR 278 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 1pnmB1 ALA 279 H 0.00 0.25 0.14 -0.55 8.40 8.24 1pnmB1 ALA 279 HA 0.04 0.15 0.32 -0.75 4.34 4.09 1pnmB1 ALA 279 HB3 -0.04 0.04 0.02 -0.04 1.41 1.38 1pnmB1 ASP 280 H -0.05 0.09 -0.08 -0.55 8.40 7.81 1pnmB1 ASP 280 HA -0.05 0.15 0.43 -0.75 4.63 4.40 1pnmB1 ASP 280 HB2 -0.05 -0.03 0.05 -0.04 2.71 2.64 1pnmB1 ASP 280 HB3 -0.05 0.09 -0.00 -0.04 2.70 2.70 1pnmB1 GLN 281 H -0.01 -0.00 -0.34 -0.55 8.47 7.57 1pnmB1 GLN 281 HA -0.02 0.10 0.43 -0.75 4.36 4.12 1pnmB1 GLN 281 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.22 1pnmB1 GLN 281 HB3 -0.05 0.13 0.02 -0.04 2.02 2.08 1pnmB1 GLN 281 HG2 -0.04 0.08 0.01 -0.04 2.40 2.41 1pnmB1 GLN 281 HG3 -0.03 -0.12 0.01 -0.04 2.39 2.21 1pnmB1 GLN 281 HE21 -0.03 0.06 0.02 -0.04 6.97 6.98 1pnmB1 GLN 281 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.61 1pnmB1 ALA 282 H 0.06 0.46 -0.23 -0.55 8.40 8.15 1pnmB1 ALA 282 HA 0.13 0.07 0.26 -0.75 4.34 4.03 1pnmB1 ALA 282 HB3 0.19 0.02 -0.04 -0.04 1.41 1.53 1pnmB1 TRP 283 H 0.23 0.38 -0.34 -0.55 7.97 7.70 1pnmB1 TRP 283 HA 0.03 0.03 0.36 -0.75 4.62 4.29 1pnmB1 TRP 283 HB2 -0.17 -0.00 0.03 -0.04 3.23 3.04 1pnmB1 TRP 283 HB3 -0.14 0.04 0.09 -0.04 3.23 3.19 1pnmB1 TRP 283 HD1 -0.09 -0.01 -0.18 -0.04 7.22 6.90 1pnmB1 TRP 283 HE1 0.01 0.53 0.02 -0.04 10.20 10.72 1pnmB1 TRP 283 HE3 -0.14 -0.03 -0.14 -0.04 7.59 7.24 1pnmB1 TRP 283 HZ2 -0.02 0.23 -0.25 -0.04 7.44 7.36 1pnmB1 TRP 283 HZ3 -0.07 -0.09 -0.41 -0.04 7.13 6.52 1pnmB1 TRP 283 HH2 -0.03 0.04 -0.27 -0.04 7.19 6.88 1pnmB1 ASP 284 H 0.11 0.39 -0.30 -0.55 8.40 8.06 1pnmB1 ASP 284 HA -0.09 -0.00 0.38 -0.75 4.63 4.16 1pnmB1 ASP 284 HB2 0.01 0.28 0.21 -0.04 2.71 3.16 1pnmB1 ASP 284 HB3 -0.07 0.07 0.12 -0.04 2.70 2.78 1pnmB1 VAL 285 H -0.10 0.39 -0.37 -0.55 8.24 7.61 1pnmB1 VAL 285 HA -0.32 -0.04 0.32 -0.75 4.13 3.34 1pnmB1 VAL 285 HB -0.59 0.16 -0.01 -0.04 2.12 1.64 1pnmB1 VAL 285 HG13 -1.13 -0.02 -0.03 -0.04 0.97 -0.25 1pnmB1 VAL 285 HG23 -0.40 0.05 -0.03 -0.04 0.95 0.53 1pnmB1 ILE 286 H -0.10 0.51 -0.37 -0.55 8.25 7.74 1pnmB1 ILE 286 HA 0.03 0.00 0.40 -0.75 4.18 3.85 1pnmB1 ILE 286 HB -0.47 0.14 0.08 -0.04 1.89 1.59 1pnmB1 ILE 286 HG12 -0.29 -0.09 -0.05 -0.04 1.49 1.03 1pnmB1 ILE 286 HG13 -0.11 0.04 0.03 -0.04 1.21 1.13 1pnmB1 ILE 286 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.61 1pnmB1 ILE 286 HD13 -1.48 -0.01 -0.04 -0.04 0.88 -0.69 1pnmB1 ARG 287 H -0.38 0.27 -0.11 -0.55 8.46 7.69 1pnmB1 ARG 287 HA -0.88 0.05 0.43 -0.75 4.34 3.19 1pnmB1 ARG 287 HB2 -0.91 0.01 0.09 -0.04 1.90 1.05 1pnmB1 ARG 287 HB3 -0.41 0.12 0.16 -0.04 1.80 1.62 1pnmB1 ARG 287 HG2 -0.41 -0.02 -0.21 -0.04 1.67 0.99 1pnmB1 ARG 287 HG3 -1.17 0.01 0.01 -0.04 1.67 0.48 1pnmB1 ARG 287 HD2 -0.25 -0.04 -0.04 -0.04 3.22 2.85 1pnmB1 ARG 287 HD3 -0.50 0.04 -0.03 -0.04 3.22 2.70 1pnmB1 GLN 288 H -0.25 0.37 -0.13 -0.55 8.47 7.92 1pnmB1 GLN 288 HA -0.16 0.03 0.36 -0.75 4.36 3.84 1pnmB1 GLN 288 HB2 -0.22 0.05 0.10 -0.04 2.15 2.04 1pnmB1 GLN 288 HB3 -0.17 -0.02 -0.02 -0.04 2.02 1.77 1pnmB1 GLN 288 HG2 -0.15 -0.03 -0.03 -0.04 2.40 2.15 1pnmB1 GLN 288 HG3 -0.19 0.04 -0.01 -0.04 2.39 2.19 1pnmB1 GLN 288 HE21 -0.17 0.00 -0.12 -0.04 6.97 6.64 1pnmB1 GLN 288 HE22 -0.19 0.07 -0.44 -0.04 7.69 7.09 1pnmB1 THR 289 H -0.20 0.61 -0.05 -0.55 8.28 8.10 1pnmB1 THR 289 HA -0.01 -0.03 0.40 -0.75 4.39 4.00 1pnmB1 THR 289 HB -0.09 -0.06 0.06 -0.04 4.32 4.19 1pnmB1 THR 289 HG23 -0.30 -0.02 -0.05 -0.04 1.22 0.81 1pnmB1 SER 290 H -0.04 0.42 -0.37 -0.55 8.46 7.92 1pnmB1 SER 290 HA 0.12 0.16 0.32 -0.75 4.49 4.34 1pnmB1 SER 290 HB2 0.04 0.30 0.11 -0.04 3.95 4.37 1pnmB1 SER 290 HB3 0.17 -0.09 -0.16 -0.04 3.93 3.81 1pnmB1 ARG 291 H 0.01 0.35 -0.22 -0.55 8.46 8.04 1pnmB1 ARG 291 HA 0.09 0.10 0.79 -0.75 4.34 4.57 1pnmB1 ARG 291 HB2 -0.04 0.13 0.14 -0.04 1.90 2.09 1pnmB1 ARG 291 HB3 -0.02 -0.16 0.15 -0.04 1.80 1.73 1pnmB1 ARG 291 HG2 0.11 0.04 0.09 -0.04 1.67 1.88 1pnmB1 ARG 291 HG3 0.10 -0.05 -0.11 -0.04 1.67 1.57 1pnmB1 ARG 291 HD2 -0.08 0.12 -0.00 -0.04 3.22 3.22 1pnmB1 ARG 291 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 1pnmB1 GLN 292 H 0.01 0.30 -0.13 -0.55 8.47 8.11 1pnmB1 GLN 292 HA -0.16 0.05 0.52 -0.75 4.36 4.02 1pnmB1 GLN 292 HB2 -0.07 0.12 0.03 -0.04 2.15 2.19 1pnmB1 GLN 292 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1pnmB1 GLN 292 HG2 -0.07 -0.05 -0.07 -0.04 2.40 2.17 1pnmB1 GLN 292 HG3 -0.08 0.00 -0.30 -0.04 2.39 1.98 1pnmB1 GLN 292 HE21 -0.23 0.11 -0.04 -0.04 6.97 6.77 1pnmB1 GLN 292 HE22 -0.15 -0.00 -0.09 -0.04 7.69 7.40 1pnmB1 ASP 293 H -0.25 0.70 0.36 -0.55 8.40 8.66 1pnmB1 ASP 293 HA 0.02 0.05 0.51 -0.75 4.63 4.46 1pnmB1 ASP 293 HB2 0.11 0.06 0.13 -0.04 2.71 2.96 1pnmB1 ASP 293 HB3 -0.25 -0.01 0.20 -0.04 2.70 2.60 1pnmB1 LEU 294 H -0.03 0.18 0.14 -0.55 8.37 8.11 1pnmB1 LEU 294 HA -0.07 0.19 0.50 -0.75 4.35 4.22 1pnmB1 LEU 294 HB2 -0.12 -0.00 -0.05 -0.04 1.64 1.42 1pnmB1 LEU 294 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.37 1pnmB1 LEU 294 HG -0.06 0.10 0.01 -0.04 1.64 1.65 1pnmB1 LEU 294 HD13 -0.26 -0.00 -0.19 -0.04 0.93 0.43 1pnmB1 LEU 294 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.68 1pnmB1 ASN 295 H 0.11 0.06 -0.14 -0.55 8.53 8.01 1pnmB1 ASN 295 HA 0.15 0.18 0.72 -0.75 4.76 5.05 1pnmB1 ASN 295 HB2 0.38 -0.00 -0.00 -0.04 2.88 3.21 1pnmB1 ASN 295 HB3 0.53 0.02 0.02 -0.04 2.79 3.32 1pnmB1 ASN 295 HD21 -0.22 0.14 -0.02 -0.04 7.03 6.90 1pnmB1 ASN 295 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.64 1pnmB1 LEU 296 H 0.08 0.12 -0.23 -0.55 8.37 7.80 1pnmB1 LEU 296 HA 0.14 0.03 0.23 -0.75 4.35 4.00 1pnmB1 LEU 296 HB2 -0.04 -0.06 0.02 -0.04 1.64 1.52 1pnmB1 LEU 296 HB3 -0.15 0.10 0.02 -0.04 1.64 1.57 1pnmB1 LEU 296 HG -0.05 0.05 -0.30 -0.04 1.64 1.31 1pnmB1 LEU 296 HD13 0.19 0.01 -0.05 -0.04 0.93 1.03 1pnmB1 LEU 296 HD23 -0.40 0.07 -0.21 -0.04 0.89 0.32 1pnmB1 ARG 297 H -0.06 0.17 -0.22 -0.55 8.46 7.81 1pnmB1 ARG 297 HA -0.05 0.08 0.32 -0.75 4.34 3.94 1pnmB1 ARG 297 HB2 -0.09 0.04 0.03 -0.04 1.90 1.84 1pnmB1 ARG 297 HB3 -0.10 0.01 -0.04 -0.04 1.80 1.63 1pnmB1 ARG 297 HG2 -0.07 0.01 -0.20 -0.04 1.67 1.37 1pnmB1 ARG 297 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.57 1pnmB1 ARG 297 HD2 -0.07 0.01 -0.08 -0.04 3.22 3.04 1pnmB1 ARG 297 HD3 -0.08 0.03 -0.07 -0.04 3.22 3.06 1pnmB1 LEU 298 H -0.11 0.14 -0.35 -0.55 8.37 7.50 1pnmB1 LEU 298 HA -0.14 0.09 0.44 -0.75 4.35 3.98 1pnmB1 LEU 298 HB2 -0.59 0.07 0.07 -0.04 1.64 1.15 1pnmB1 LEU 298 HB3 -0.85 -0.02 -0.03 -0.04 1.64 0.70 1pnmB1 LEU 298 HG -0.23 0.05 0.02 -0.04 1.64 1.45 1pnmB1 LEU 298 HD13 -0.24 -0.03 -0.05 -0.04 0.93 0.58 1pnmB1 LEU 298 HD23 -0.60 -0.02 -0.02 -0.04 0.89 0.21 1pnmB1 PHE 299 H 0.09 0.41 -0.06 -0.55 8.34 8.22 1pnmB1 PHE 299 HA 0.16 0.16 0.88 -0.75 4.62 5.07 1pnmB1 PHE 299 HB2 0.13 0.04 0.00 -0.04 3.15 3.28 1pnmB1 PHE 299 HB3 0.17 -0.08 0.09 -0.04 3.06 3.21 1pnmB1 PHE 299 HD2 0.33 0.05 -0.03 -0.04 7.28 7.60 1pnmB1 PHE 299 HE2 0.23 -0.03 -0.11 -0.04 7.38 7.43 1pnmB1 PHE 299 HZ 0.19 0.12 -0.01 -0.04 7.32 7.58 1pnmB1 LEU 300 H 0.06 0.53 -0.04 -0.55 8.37 8.38 1pnmB1 LEU 300 HA -0.02 -0.03 0.34 -0.75 4.35 3.89 1pnmB1 LEU 300 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 1pnmB1 LEU 300 HB3 0.00 0.09 0.04 -0.04 1.64 1.73 1pnmB1 LEU 300 HG -0.01 -0.06 -0.22 -0.04 1.64 1.31 1pnmB1 LEU 300 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1pnmB1 LEU 300 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1pnmB1 PRO 301 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1pnmB1 PRO 301 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1pnmB1 PRO 301 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1pnmB1 PRO 301 HG2 0.02 0.13 0.02 -0.04 2.03 2.16 1pnmB1 PRO 301 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1pnmB1 PRO 301 HD2 0.04 0.13 -0.28 -0.04 3.68 3.53 1pnmB1 PRO 301 HD3 0.01 0.17 0.08 -0.04 3.65 3.88 1pnmB1 THR 302 H 0.08 0.24 -0.35 -0.55 8.28 7.70 1pnmB1 THR 302 HA 0.06 0.04 0.37 -0.75 4.39 4.11 1pnmB1 THR 302 HB 0.26 0.18 0.06 -0.04 4.32 4.78 1pnmB1 THR 302 HG23 0.29 -0.03 -0.16 -0.04 1.22 1.29 1pnmB1 LEU 303 H -0.04 0.51 -0.08 -0.55 8.37 8.22 1pnmB1 LEU 303 HA -0.10 -0.01 0.51 -0.75 4.35 4.00 1pnmB1 LEU 303 HB2 -0.17 0.18 0.12 -0.04 1.64 1.73 1pnmB1 LEU 303 HB3 -0.24 -0.06 -0.02 -0.04 1.64 1.28 1pnmB1 LEU 303 HG -0.60 0.08 -0.00 -0.04 1.64 1.08 1pnmB1 LEU 303 HD13 -0.54 -0.02 -0.17 -0.04 0.93 0.16 1pnmB1 LEU 303 HD23 -1.26 -0.03 -0.06 -0.04 0.89 -0.49 1pnmB1 GLN 304 H -0.03 0.50 -0.16 -0.55 8.47 8.23 1pnmB1 GLN 304 HA -0.04 0.03 0.39 -0.75 4.36 3.99 1pnmB1 GLN 304 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 1pnmB1 GLN 304 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 1pnmB1 GLN 304 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.27 1pnmB1 GLN 304 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.32 1pnmB1 GLN 304 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 1pnmB1 GLN 304 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1pnmB1 ALA 305 H -0.01 0.56 -0.02 -0.55 8.40 8.38 1pnmB1 ALA 305 HA -0.01 0.03 0.37 -0.75 4.34 3.98 1pnmB1 ALA 305 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1pnmB1 ALA 306 H 0.00 0.44 -0.27 -0.55 8.40 8.02 1pnmB1 ALA 306 HA 0.00 -0.00 0.47 -0.75 4.34 4.06 1pnmB1 ALA 306 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1pnmB1 THR 307 H -0.02 0.42 -0.36 -0.55 8.28 7.78 1pnmB1 THR 307 HA -0.02 0.06 0.74 -0.75 4.39 4.41 1pnmB1 THR 307 HB -0.05 -0.12 0.08 -0.04 4.32 4.18 1pnmB1 THR 307 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 1pnmB1 SER 308 H -0.02 0.31 -0.26 -0.55 8.46 7.94 1pnmB1 SER 308 HA -0.02 0.06 0.42 -0.75 4.49 4.19 1pnmB1 SER 308 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.90 1pnmB1 SER 308 HB3 -0.02 0.15 0.15 -0.04 3.93 4.17 1pnmB1 GLY 309 H -0.02 0.13 -0.21 -0.55 8.43 7.79 1pnmB1 GLY 309 HA2 -0.02 0.15 0.59 -0.51 4.01 4.22 1pnmB1 GLY 309 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.72 1pnmB1 LEU 310 H -0.03 0.36 -0.49 -0.55 8.37 7.67 1pnmB1 LEU 310 HA -0.03 0.04 0.67 -0.75 4.35 4.27 1pnmB1 LEU 310 HB2 -0.05 0.16 0.01 -0.04 1.64 1.72 1pnmB1 LEU 310 HB3 -0.05 -0.13 0.11 -0.04 1.64 1.54 1pnmB1 LEU 310 HG -0.03 0.01 0.01 -0.04 1.64 1.60 1pnmB1 LEU 310 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1pnmB1 LEU 310 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1pnmB1 THR 311 H -0.04 0.06 0.16 -0.55 8.28 7.91 1pnmB1 THR 311 HA -0.04 0.16 0.55 -0.75 4.39 4.30 1pnmB1 THR 311 HB -0.04 -0.10 0.09 -0.04 4.32 4.23 1pnmB1 THR 311 HG23 -0.03 0.04 0.02 -0.04 1.22 1.21 1pnmB1 GLN 312 H -0.05 0.17 0.17 -0.55 8.47 8.22 1pnmB1 GLN 312 HA -0.07 0.15 0.37 -0.75 4.36 4.06 1pnmB1 GLN 312 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 1pnmB1 GLN 312 HB3 -0.05 -0.05 0.13 -0.04 2.02 2.01 1pnmB1 GLN 312 HG2 -0.06 0.01 -0.07 -0.04 2.40 2.23 1pnmB1 GLN 312 HG3 -0.05 0.04 0.03 -0.04 2.39 2.37 1pnmB1 GLN 312 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 1pnmB1 GLN 312 HE22 -0.04 -0.03 -0.10 -0.04 7.69 7.47 1pnmB1 SER 313 H -0.06 0.03 -0.16 -0.55 8.46 7.73 1pnmB1 SER 313 HA -0.09 0.13 0.43 -0.75 4.49 4.20 1pnmB1 SER 313 HB2 -0.06 0.04 0.11 -0.04 3.95 4.00 1pnmB1 SER 313 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.88 1pnmB1 ASP 314 H -0.10 0.32 -0.53 -0.55 8.40 7.54 1pnmB1 ASP 314 HA -0.16 0.11 0.57 -0.75 4.63 4.40 1pnmB1 ASP 314 HB2 -0.08 -0.09 0.11 -0.04 2.71 2.61 1pnmB1 ASP 314 HB3 -0.10 0.17 0.17 -0.04 2.70 2.90 1pnmB1 PRO 315 HA -0.65 0.11 0.36 -0.51 4.44 3.75 1pnmB1 PRO 315 HB2 -1.59 0.02 0.05 -0.04 2.28 0.72 1pnmB1 PRO 315 HB3 -2.55 0.07 0.12 -0.04 2.02 -0.38 1pnmB1 PRO 315 HG2 -0.60 0.04 0.11 -0.04 2.03 1.54 1pnmB1 PRO 315 HG3 -0.56 0.11 0.13 -0.04 2.03 1.66 1pnmB1 PRO 315 HD2 -0.27 0.04 0.25 -0.04 3.68 3.65 1pnmB1 PRO 315 HD3 -0.25 0.39 0.44 -0.04 3.65 4.19 1pnmB1 ARG 316 H -0.24 0.15 -0.14 -0.55 8.46 7.67 1pnmB1 ARG 316 HA -0.03 0.09 0.37 -0.75 4.34 4.02 1pnmB1 ARG 316 HB2 -0.05 -0.00 -0.01 -0.04 1.90 1.80 1pnmB1 ARG 316 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 1pnmB1 ARG 316 HG2 0.08 0.08 -0.34 -0.04 1.67 1.46 1pnmB1 ARG 316 HG3 -0.06 -0.08 -0.00 -0.04 1.67 1.49 1pnmB1 ARG 316 HD2 0.05 0.12 -0.01 -0.04 3.22 3.34 1pnmB1 ARG 316 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.21 1pnmB1 ARG 317 H -0.13 0.19 -0.33 -0.55 8.46 7.63 1pnmB1 ARG 317 HA -0.07 0.07 0.52 -0.75 4.34 4.10 1pnmB1 ARG 317 HB2 -0.07 -0.03 0.01 -0.04 1.90 1.76 1pnmB1 ARG 317 HB3 -0.10 0.22 0.10 -0.04 1.80 1.97 1pnmB1 ARG 317 HG2 -0.08 0.00 -0.22 -0.04 1.67 1.33 1pnmB1 ARG 317 HG3 -0.07 -0.11 -0.16 -0.04 1.67 1.29 1pnmB1 ARG 317 HD2 -0.05 0.08 -0.08 -0.04 3.22 3.13 1pnmB1 ARG 317 HD3 -0.05 0.01 -0.49 -0.04 3.22 2.65 1pnmB1 GLN 318 H -0.19 0.35 -0.14 -0.55 8.47 7.94 1pnmB1 GLN 318 HA -0.12 0.04 0.39 -0.75 4.36 3.92 1pnmB1 GLN 318 HB2 -0.32 0.13 0.22 -0.04 2.15 2.14 1pnmB1 GLN 318 HB3 -0.20 -0.06 0.01 -0.04 2.02 1.73 1pnmB1 GLN 318 HG2 -0.14 -0.05 0.04 -0.04 2.40 2.21 1pnmB1 GLN 318 HG3 -0.18 0.21 -0.03 -0.04 2.39 2.35 1pnmB1 GLN 318 HE21 -0.19 -0.03 -0.10 -0.04 6.97 6.61 1pnmB1 GLN 318 HE22 -0.21 0.07 -0.45 -0.04 7.69 7.05 1pnmB1 LEU 319 H -0.11 0.53 -0.08 -0.55 8.37 8.16 1pnmB1 LEU 319 HA -0.05 -0.01 0.38 -0.75 4.35 3.92 1pnmB1 LEU 319 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 1pnmB1 LEU 319 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.59 1pnmB1 LEU 319 HG 0.24 0.16 0.05 -0.04 1.64 2.05 1pnmB1 LEU 319 HD13 0.35 -0.02 -0.02 -0.04 0.93 1.21 1pnmB1 LEU 319 HD23 0.32 -0.02 -0.02 -0.04 0.89 1.13 1pnmB1 VAL 320 H -0.07 0.34 -0.32 -0.55 8.24 7.64 1pnmB1 VAL 320 HA -0.07 -0.02 0.35 -0.75 4.13 3.63 1pnmB1 VAL 320 HB -0.07 0.13 0.04 -0.04 2.12 2.19 1pnmB1 VAL 320 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.65 1pnmB1 VAL 320 HG23 -0.11 0.06 -0.01 -0.04 0.95 0.84 1pnmB1 GLU 321 H -0.07 0.48 -0.25 -0.55 8.60 8.22 1pnmB1 GLU 321 HA -0.04 0.04 0.54 -0.75 4.29 4.08 1pnmB1 GLU 321 HB2 -0.07 0.15 0.20 -0.04 2.09 2.33 1pnmB1 GLU 321 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 1pnmB1 GLU 321 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1pnmB1 GLU 321 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.23 1pnmB1 THR 322 H -0.07 0.51 -0.19 -0.55 8.28 7.98 1pnmB1 THR 322 HA -0.07 0.03 0.42 -0.75 4.39 4.02 1pnmB1 THR 322 HB -0.10 0.18 0.16 -0.04 4.32 4.51 1pnmB1 THR 322 HG23 -0.20 -0.03 -0.09 -0.04 1.22 0.86 1pnmB1 LEU 323 H -0.02 0.38 -0.13 -0.55 8.37 8.05 1pnmB1 LEU 323 HA 0.22 -0.08 0.35 -0.75 4.35 4.08 1pnmB1 LEU 323 HB2 0.02 0.17 0.08 -0.04 1.64 1.87 1pnmB1 LEU 323 HB3 0.13 -0.04 -0.01 -0.04 1.64 1.67 1pnmB1 LEU 323 HG -0.01 0.22 0.07 -0.04 1.64 1.87 1pnmB1 LEU 323 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.73 1pnmB1 LEU 323 HD23 0.10 -0.04 -0.01 -0.04 0.89 0.90 1pnmB1 THR 324 H 0.02 0.42 -0.29 -0.55 8.28 7.87 1pnmB1 THR 324 HA 0.03 0.04 0.40 -0.75 4.39 4.11 1pnmB1 THR 324 HB -0.01 0.07 0.10 -0.04 4.32 4.44 1pnmB1 THR 324 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1pnmB1 ARG 325 H 0.04 0.38 -0.28 -0.55 8.46 8.05 1pnmB1 ARG 325 HA 0.03 0.02 0.48 -0.75 4.34 4.12 1pnmB1 ARG 325 HB2 0.02 0.18 0.18 -0.04 1.90 2.24 1pnmB1 ARG 325 HB3 0.03 -0.10 0.06 -0.04 1.80 1.75 1pnmB1 ARG 325 HG2 0.00 -0.05 0.03 -0.04 1.67 1.62 1pnmB1 ARG 325 HG3 -0.01 0.13 0.05 -0.04 1.67 1.80 1pnmB1 ARG 325 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.13 1pnmB1 ARG 325 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.10 1pnmB1 TRP 326 H 0.25 0.27 -0.39 -0.55 7.97 7.54 1pnmB1 TRP 326 HA -0.04 0.02 0.68 -0.75 4.62 4.53 1pnmB1 TRP 326 HB2 -0.04 0.11 0.05 -0.04 3.23 3.31 1pnmB1 TRP 326 HB3 -0.04 0.16 0.07 -0.04 3.23 3.38 1pnmB1 TRP 326 HD1 -0.05 0.11 0.08 -0.04 7.22 7.32 1pnmB1 TRP 326 HE1 -0.10 0.25 -0.11 -0.04 10.20 10.20 1pnmB1 TRP 326 HE3 -0.03 0.14 -0.04 -0.04 7.59 7.62 1pnmB1 TRP 326 HZ2 -0.24 0.10 -0.27 -0.04 7.44 6.99 1pnmB1 TRP 326 HZ3 -0.01 0.02 -0.17 -0.04 7.13 6.94 1pnmB1 TRP 326 HH2 -0.11 0.01 -0.09 -0.04 7.19 6.96 1pnmB1 ASP 327 H -0.13 0.10 0.17 -0.55 8.40 8.00 1pnmB1 ASP 327 HA -0.21 0.26 0.63 -0.75 4.63 4.55 1pnmB1 ASP 327 HB2 -0.20 0.03 0.12 -0.04 2.71 2.62 1pnmB1 ASP 327 HB3 -0.11 0.08 0.06 -0.04 2.70 2.68 1pnmB1 GLY 328 H -2.22 0.05 -0.09 -0.55 8.43 5.62 1pnmB1 GLY 328 HA2 -2.57 -0.07 0.26 -0.51 4.01 1.12 1pnmB1 GLY 328 HA3 -0.84 0.18 0.55 -0.51 4.01 3.40 1pnmB1 ILE 329 H -0.55 0.02 -0.29 -0.55 8.25 6.88 1pnmB1 ILE 329 HA -0.20 0.25 0.45 -0.75 4.18 3.93 1pnmB1 ILE 329 HB -0.12 -0.10 0.03 -0.04 1.89 1.66 1pnmB1 ILE 329 HG12 -0.21 -0.01 -0.14 -0.04 1.49 1.10 1pnmB1 ILE 329 HG13 -0.13 -0.00 -0.06 -0.04 1.21 0.97 1pnmB1 ILE 329 HG23 -0.05 0.01 -0.24 -0.04 0.93 0.61 1pnmB1 ILE 329 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.57 1pnmB1 ASN 330 H -0.11 0.86 0.35 -0.55 8.53 9.08 1pnmB1 ASN 330 HA -0.08 -0.08 0.59 -0.75 4.76 4.44 1pnmB1 ASN 330 HB2 -0.39 0.20 0.20 -0.04 2.88 2.85 1pnmB1 ASN 330 HB3 -1.27 -0.02 0.03 -0.04 2.79 1.49 1pnmB1 ASN 330 HD21 -0.42 -0.17 -0.00 -0.04 7.03 6.39 1pnmB1 ASN 330 HD22 -0.58 0.13 -0.01 -0.04 7.74 7.25 1pnmB1 LEU 331 H 0.08 0.07 0.28 -0.55 8.37 8.25 1pnmB1 LEU 331 HA 0.18 0.21 0.82 -0.75 4.35 4.80 1pnmB1 LEU 331 HB2 0.12 -0.11 0.09 -0.04 1.64 1.70 1pnmB1 LEU 331 HB3 0.12 0.10 0.00 -0.04 1.64 1.81 1pnmB1 LEU 331 HG 0.06 0.03 -0.47 -0.04 1.64 1.22 1pnmB1 LEU 331 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1pnmB1 LEU 331 HD23 0.06 0.04 0.03 -0.04 0.89 0.97 1pnmB1 LEU 332 H 0.21 0.16 0.11 -0.55 8.37 8.31 1pnmB1 LEU 332 HA 0.30 0.15 0.66 -0.75 4.35 4.71 1pnmB1 LEU 332 HB2 0.12 -0.01 0.07 -0.04 1.64 1.78 1pnmB1 LEU 332 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 1pnmB1 LEU 332 HG 0.23 -0.02 -0.10 -0.04 1.64 1.71 1pnmB1 LEU 332 HD13 0.05 0.01 -0.20 -0.04 0.93 0.76 1pnmB1 LEU 332 HD23 -0.10 0.01 -0.31 -0.04 0.89 0.44 1pnmB1 ASN 333 H 0.10 0.64 0.32 -0.55 8.53 9.04 1pnmB1 ASN 333 HA 0.07 0.14 0.53 -0.75 4.76 4.75 1pnmB1 ASN 333 HB2 0.05 -0.04 0.05 -0.04 2.88 2.90 1pnmB1 ASN 333 HB3 0.04 -0.16 0.10 -0.04 2.79 2.73 1pnmB1 ASN 333 HD21 0.06 0.21 -0.19 -0.04 7.03 7.06 1pnmB1 ASN 333 HD22 0.05 -0.13 -0.27 -0.04 7.74 7.36 1pnmB1 ASP 334 H 0.04 0.18 0.14 -0.55 8.40 8.21 1pnmB1 ASP 334 HA 0.03 0.13 0.29 -0.75 4.63 4.33 1pnmB1 ASP 334 HB2 0.02 -0.02 0.11 -0.04 2.71 2.79 1pnmB1 ASP 334 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1pnmB1 ASP 335 H 0.02 0.02 -0.32 -0.55 8.40 7.57 1pnmB1 ASP 335 HA 0.01 0.14 0.46 -0.75 4.63 4.48 1pnmB1 ASP 335 HB2 -0.00 0.08 0.03 -0.04 2.71 2.78 1pnmB1 ASP 335 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 1pnmB1 GLY 336 H 0.02 0.38 -0.35 -0.55 8.43 7.93 1pnmB1 GLY 336 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1pnmB1 GLY 336 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 1pnmB1 LYS 337 H -0.03 -0.24 -0.19 -0.55 8.42 7.41 1pnmB1 LYS 337 HA -0.11 0.28 0.83 -0.75 4.32 4.57 1pnmB1 LYS 337 HB2 -0.08 -0.02 -0.01 -0.04 1.87 1.71 1pnmB1 LYS 337 HB3 -0.06 0.10 -0.01 -0.04 1.79 1.78 1pnmB1 LYS 337 HG2 -0.03 0.29 -0.28 -0.04 1.46 1.40 1pnmB1 LYS 337 HG3 -0.03 -0.09 -0.18 -0.04 1.46 1.11 1pnmB1 LYS 337 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.59 1pnmB1 LYS 337 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.53 1pnmB1 LYS 337 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 1pnmB1 LYS 337 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1pnmB1 THR 338 H -0.05 -0.14 0.11 -0.55 8.28 7.66 1pnmB1 THR 338 HA -0.18 0.21 1.10 -0.75 4.39 4.77 1pnmB1 THR 338 HB -0.01 0.19 -0.19 -0.04 4.32 4.27 1pnmB1 THR 338 HG23 -0.03 0.00 -0.30 -0.04 1.22 0.85 1pnmB1 TRP 339 H 0.09 0.80 0.18 -0.55 7.97 8.49 1pnmB1 TRP 339 HA 0.04 0.17 0.82 -0.75 4.62 4.89 1pnmB1 TRP 339 HB2 -0.00 0.05 -0.02 -0.04 3.23 3.22 1pnmB1 TRP 339 HB3 0.01 -0.00 0.03 -0.04 3.23 3.23 1pnmB1 TRP 339 HD1 0.08 0.15 -0.32 -0.04 7.22 7.09 1pnmB1 TRP 339 HE1 0.11 0.11 -0.16 -0.04 10.20 10.22 1pnmB1 TRP 339 HE3 0.03 -0.03 -0.12 -0.04 7.59 7.42 1pnmB1 TRP 339 HZ2 0.15 0.15 0.04 -0.04 7.44 7.75 1pnmB1 TRP 339 HZ3 0.10 -0.01 -0.02 -0.04 7.13 7.16 1pnmB1 TRP 339 HH2 0.12 0.04 0.02 -0.04 7.19 7.34 1pnmB1 GLN 340 H 0.28 0.43 0.30 -0.55 8.47 8.93 1pnmB1 GLN 340 HA 0.09 0.03 0.32 -0.75 4.36 4.05 1pnmB1 GLN 340 HB2 0.12 -0.04 0.17 -0.04 2.15 2.36 1pnmB1 GLN 340 HB3 0.06 0.00 -0.02 -0.04 2.02 2.02 1pnmB1 GLN 340 HG2 0.08 -0.07 -0.06 -0.04 2.40 2.31 1pnmB1 GLN 340 HG3 0.14 0.11 -0.35 -0.04 2.39 2.25 1pnmB1 GLN 340 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 1pnmB1 GLN 340 HE22 0.08 0.19 -0.07 -0.04 7.69 7.85 1pnmB1 GLN 341 H -0.01 0.06 0.01 -0.55 8.47 7.98 1pnmB1 GLN 341 HA -0.19 0.32 0.85 -0.75 4.36 4.58 1pnmB1 GLN 341 HB2 -0.96 -0.14 -0.06 -0.04 2.15 0.95 1pnmB1 GLN 341 HB3 -0.78 0.02 0.03 -0.04 2.02 1.25 1pnmB1 GLN 341 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.28 1pnmB1 GLN 341 HG3 -0.26 -0.03 -0.02 -0.04 2.39 2.04 1pnmB1 GLN 341 HE21 0.01 0.06 -0.09 -0.04 6.97 6.90 1pnmB1 GLN 341 HE22 0.04 -0.10 -0.20 -0.04 7.69 7.39 1pnmB1 PRO 342 HA -0.07 0.12 0.44 -0.51 4.44 4.42 1pnmB1 PRO 342 HB2 0.19 -0.06 0.06 -0.04 2.28 2.43 1pnmB1 PRO 342 HB3 0.11 0.10 -0.01 -0.04 2.02 2.19 1pnmB1 PRO 342 HG2 -0.14 -0.03 -0.03 -0.04 2.03 1.79 1pnmB1 PRO 342 HG3 -0.07 0.23 0.07 -0.04 2.03 2.22 1pnmB1 PRO 342 HD2 -0.33 0.06 0.13 -0.04 3.68 3.49 1pnmB1 PRO 342 HD3 -0.16 0.33 0.20 -0.04 3.65 3.98 1pnmB1 GLY 343 H -0.99 0.17 -0.39 -0.55 8.43 6.67 1pnmB1 GLY 343 HA2 -0.35 0.07 0.26 -0.51 4.01 3.47 1pnmB1 GLY 343 HA3 -1.58 0.10 0.20 -0.51 4.01 2.21 1pnmB1 SER 344 H -0.24 0.21 -0.19 -0.55 8.46 7.70 1pnmB1 SER 344 HA 0.13 0.00 0.42 -0.75 4.49 4.30 1pnmB1 SER 344 HB2 0.07 0.07 0.03 -0.04 3.95 4.08 1pnmB1 SER 344 HB3 0.18 0.05 -0.00 -0.04 3.93 4.12 1pnmB1 ALA 345 H -0.00 0.20 -0.21 -0.55 8.40 7.84 1pnmB1 ALA 345 HA -0.05 0.08 0.43 -0.75 4.34 4.05 1pnmB1 ALA 345 HB3 0.03 0.06 0.08 -0.04 1.41 1.53 1pnmB1 ILE 346 H 0.02 0.44 -0.12 -0.55 8.25 8.04 1pnmB1 ILE 346 HA 0.15 0.03 0.39 -0.75 4.18 3.99 1pnmB1 ILE 346 HB 0.03 0.09 0.11 -0.04 1.89 2.08 1pnmB1 ILE 346 HG12 0.29 -0.02 -0.03 -0.04 1.49 1.69 1pnmB1 ILE 346 HG13 0.18 0.07 -0.02 -0.04 1.21 1.40 1pnmB1 ILE 346 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.81 1pnmB1 ILE 346 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 1pnmB1 LEU 347 H 0.05 0.70 -0.02 -0.55 8.37 8.55 1pnmB1 LEU 347 HA 0.24 -0.00 0.32 -0.75 4.35 4.15 1pnmB1 LEU 347 HB2 0.16 0.10 0.09 -0.04 1.64 1.95 1pnmB1 LEU 347 HB3 0.33 -0.05 -0.05 -0.04 1.64 1.82 1pnmB1 LEU 347 HG 0.16 0.04 -0.01 -0.04 1.64 1.79 1pnmB1 LEU 347 HD13 0.36 -0.03 -0.15 -0.04 0.93 1.06 1pnmB1 LEU 347 HD23 0.17 -0.00 -0.12 -0.04 0.89 0.90 1pnmB1 ASN 348 H -0.23 0.50 -0.34 -0.55 8.53 7.92 1pnmB1 ASN 348 HA -0.05 -0.05 0.48 -0.75 4.76 4.39 1pnmB1 ASN 348 HB2 -1.13 0.03 0.10 -0.04 2.88 1.84 1pnmB1 ASN 348 HB3 -0.25 0.15 0.19 -0.04 2.79 2.84 1pnmB1 ASN 348 HD21 0.04 0.00 -0.05 -0.04 7.03 6.98 1pnmB1 ASN 348 HD22 -0.04 0.05 -0.02 -0.04 7.74 7.70 1pnmB1 VAL 349 H 0.03 0.55 -0.03 -0.55 8.24 8.25 1pnmB1 VAL 349 HA 0.04 0.02 0.47 -0.75 4.13 3.91 1pnmB1 VAL 349 HB 0.11 0.07 0.20 -0.04 2.12 2.45 1pnmB1 VAL 349 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 1pnmB1 VAL 349 HG23 0.02 0.05 0.05 -0.04 0.95 1.02 1pnmB1 TRP 350 H 0.28 0.72 -0.04 -0.55 7.97 8.39 1pnmB1 TRP 350 HA 0.03 0.05 0.30 -0.75 4.62 4.25 1pnmB1 TRP 350 HB2 0.05 0.01 0.01 -0.04 3.23 3.27 1pnmB1 TRP 350 HB3 0.02 0.03 0.06 -0.04 3.23 3.30 1pnmB1 TRP 350 HD1 0.05 -0.04 -0.33 -0.04 7.22 6.87 1pnmB1 TRP 350 HE1 0.05 0.11 0.03 -0.04 10.20 10.35 1pnmB1 TRP 350 HE3 -0.09 0.05 -0.08 -0.04 7.59 7.44 1pnmB1 TRP 350 HZ2 0.06 -0.02 -0.08 -0.04 7.44 7.36 1pnmB1 TRP 350 HZ3 -0.75 -0.00 -0.06 -0.04 7.13 6.28 1pnmB1 TRP 350 HH2 -0.00 0.02 -0.06 -0.04 7.19 7.10 1pnmB1 LEU 351 H 0.25 0.64 -0.13 -0.55 8.37 8.58 1pnmB1 LEU 351 HA -0.53 -0.03 0.44 -0.75 4.35 3.47 1pnmB1 LEU 351 HB2 0.22 0.23 0.21 -0.04 1.64 2.26 1pnmB1 LEU 351 HB3 0.11 0.02 0.16 -0.04 1.64 1.88 1pnmB1 LEU 351 HG -0.04 -0.04 0.02 -0.04 1.64 1.54 1pnmB1 LEU 351 HD13 -0.49 -0.02 0.02 -0.04 0.93 0.40 1pnmB1 LEU 351 HD23 0.23 -0.00 0.03 -0.04 0.89 1.12 1pnmB1 THR 352 H 0.00 0.56 -0.16 -0.55 8.28 8.13 1pnmB1 THR 352 HA -0.03 0.05 0.38 -0.75 4.39 4.04 1pnmB1 THR 352 HB 0.00 0.11 0.15 -0.04 4.32 4.53 1pnmB1 THR 352 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1pnmB1 SER 353 H -0.10 0.48 -0.20 -0.55 8.46 8.09 1pnmB1 SER 353 HA -0.07 0.01 0.48 -0.75 4.49 4.15 1pnmB1 SER 353 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1pnmB1 SER 353 HB3 -0.12 0.14 0.23 -0.04 3.93 4.13 1pnmB1 MET 354 H -0.47 0.66 0.00 -0.55 8.47 8.12 1pnmB1 MET 354 HA -0.30 0.01 0.26 -0.75 4.52 3.73 1pnmB1 MET 354 HB2 -0.75 0.09 0.13 -0.04 2.15 1.58 1pnmB1 MET 354 HB3 -0.48 -0.07 -0.05 -0.04 2.03 1.39 1pnmB1 MET 354 HG2 -1.76 0.14 -0.01 -0.04 2.63 0.96 1pnmB1 MET 354 HG3 -2.28 -0.05 -0.08 -0.04 2.56 0.11 1pnmB1 MET 354 HE3 0.08 -0.01 -0.08 -0.04 2.10 2.05 1pnmB1 LEU 355 H -0.21 0.62 -0.18 -0.55 8.37 8.05 1pnmB1 LEU 355 HA -0.10 -0.13 0.47 -0.75 4.35 3.83 1pnmB1 LEU 355 HB2 -0.05 0.17 0.14 -0.04 1.64 1.85 1pnmB1 LEU 355 HB3 -0.00 0.01 0.05 -0.04 1.64 1.65 1pnmB1 LEU 355 HG -0.12 0.14 -0.01 -0.04 1.64 1.61 1pnmB1 LEU 355 HD13 0.03 -0.00 -0.27 -0.04 0.93 0.64 1pnmB1 LEU 355 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1pnmB1 LYS 356 H -0.08 0.55 -0.15 -0.55 8.42 8.18 1pnmB1 LYS 356 HA -0.03 -0.04 0.39 -0.75 4.32 3.88 1pnmB1 LYS 356 HB2 -0.03 0.04 0.14 -0.04 1.87 1.98 1pnmB1 LYS 356 HB3 -0.05 0.12 0.18 -0.04 1.79 2.00 1pnmB1 LYS 356 HG2 -0.03 0.02 -0.16 -0.04 1.46 1.25 1pnmB1 LYS 356 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1pnmB1 LYS 356 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1pnmB1 LYS 356 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1pnmB1 LYS 356 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1pnmB1 LYS 356 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1pnmB1 ARG 357 H -0.08 0.44 -0.21 -0.55 8.46 8.06 1pnmB1 ARG 357 HA -0.04 0.05 0.56 -0.75 4.34 4.16 1pnmB1 ARG 357 HB2 -0.07 0.06 0.03 -0.04 1.90 1.89 1pnmB1 ARG 357 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.72 1pnmB1 ARG 357 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.54 1pnmB1 ARG 357 HG3 -0.05 0.17 0.04 -0.04 1.67 1.79 1pnmB1 ARG 357 HD2 -0.07 -0.03 -0.18 -0.04 3.22 2.90 1pnmB1 ARG 357 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1pnmB1 THR 358 H -0.11 0.27 -0.26 -0.55 8.28 7.63 1pnmB1 THR 358 HA -0.17 0.40 0.97 -0.75 4.39 4.84 1pnmB1 THR 358 HB -0.39 -0.10 0.01 -0.04 4.32 3.80 1pnmB1 THR 358 HG23 -0.31 -0.00 -0.15 -0.04 1.22 0.73 1pnmB1 VAL 359 H -0.13 0.12 0.17 -0.55 8.24 7.86 1pnmB1 VAL 359 HA -0.13 0.03 0.35 -0.75 4.13 3.62 1pnmB1 VAL 359 HB -0.01 0.06 0.14 -0.04 2.12 2.26 1pnmB1 VAL 359 HG13 -0.20 -0.01 -0.03 -0.04 0.97 0.70 1pnmB1 VAL 359 HG23 -0.06 0.01 0.10 -0.04 0.95 0.95 1pnmB1 VAL 360 H -0.03 0.51 -0.04 -0.55 8.24 8.13 1pnmB1 VAL 360 HA 0.03 -0.01 0.32 -0.75 4.13 3.71 1pnmB1 VAL 360 HB -0.02 0.16 0.03 -0.04 2.12 2.26 1pnmB1 VAL 360 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.74 1pnmB1 VAL 360 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 1pnmB1 ALA 361 H -0.05 0.18 -0.46 -0.55 8.40 7.52 1pnmB1 ALA 361 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 1pnmB1 ALA 361 HB3 -0.05 0.06 -0.03 -0.04 1.41 1.35 1pnmB1 ALA 362 H -0.08 0.38 -0.19 -0.55 8.40 7.97 1pnmB1 ALA 362 HA -0.06 0.02 0.46 -0.75 4.34 4.01 1pnmB1 ALA 362 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30 1pnmB1 VAL 363 H -0.06 0.35 -0.35 -0.55 8.24 7.63 1pnmB1 VAL 363 HA -0.06 0.14 0.85 -0.75 4.13 4.30 1pnmB1 VAL 363 HB -0.01 0.01 0.01 -0.04 2.12 2.09 1pnmB1 VAL 363 HG13 0.02 0.02 -0.25 -0.04 0.97 0.73 1pnmB1 VAL 363 HG23 -0.25 0.04 -0.12 -0.04 0.95 0.57 1pnmB1 PRO 364 HA -0.02 0.07 0.46 -0.51 4.44 4.44 1pnmB1 PRO 364 HB2 0.11 0.03 -0.04 -0.04 2.28 2.35 1pnmB1 PRO 364 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1pnmB1 PRO 364 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 1pnmB1 PRO 364 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1pnmB1 PRO 364 HD2 -0.02 0.02 0.17 -0.04 3.68 3.81 1pnmB1 PRO 364 HD3 -0.04 0.31 0.27 -0.04 3.65 4.15 1pnmB1 MET 365 H -0.06 0.16 0.21 -0.55 8.47 8.23 1pnmB1 MET 365 HA -0.18 -0.08 0.53 -0.75 4.52 4.03 1pnmB1 MET 365 HB2 -0.09 0.03 0.17 -0.04 2.15 2.22 1pnmB1 MET 365 HB3 -0.14 0.03 -0.03 -0.04 2.03 1.86 1pnmB1 MET 365 HG2 -0.11 -0.03 0.06 -0.04 2.63 2.52 1pnmB1 MET 365 HG3 -0.08 0.08 0.05 -0.04 2.56 2.56 1pnmB1 MET 365 HE3 -0.04 0.02 0.01 -0.04 2.10 2.05 1pnmB1 PRO 366 HA -0.28 0.03 0.36 -0.51 4.44 4.04 1pnmB1 PRO 366 HB2 -0.27 0.02 0.18 -0.04 2.28 2.17 1pnmB1 PRO 366 HB3 -0.24 0.05 0.10 -0.04 2.02 1.89 1pnmB1 PRO 366 HG2 -0.74 0.04 -0.04 -0.04 2.03 1.24 1pnmB1 PRO 366 HG3 -0.35 0.04 0.06 -0.04 2.03 1.74 1pnmB1 PRO 366 HD2 -1.44 0.10 0.19 -0.04 3.68 2.49 1pnmB1 PRO 366 HD3 -0.43 0.14 0.28 -0.04 3.65 3.60 1pnmB1 PHE 367 H -0.71 0.43 0.01 -0.55 8.34 7.51 1pnmB1 PHE 367 HA -1.47 0.03 0.33 -0.75 4.62 2.75 1pnmB1 PHE 367 HB2 -0.42 0.19 -0.01 -0.04 3.15 2.87 1pnmB1 PHE 367 HB3 -1.03 -0.04 0.07 -0.04 3.06 2.02 1pnmB1 PHE 367 HD2 -1.12 0.05 -0.09 -0.04 7.28 6.08 1pnmB1 PHE 367 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 1pnmB1 PHE 367 HZ -0.09 -0.02 -0.01 -0.04 7.32 7.16 1pnmB1 ASP 368 H -0.17 0.18 -0.28 -0.55 8.40 7.58 1pnmB1 ASP 368 HA 0.10 0.08 0.40 -0.75 4.63 4.47 1pnmB1 ASP 368 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1pnmB1 ASP 368 HB3 -0.04 0.39 -0.10 -0.04 2.70 2.91 1pnmB1 LYS 369 H -0.14 0.32 -0.29 -0.55 8.42 7.76 1pnmB1 LYS 369 HA 0.03 0.05 0.41 -0.75 4.32 4.06 1pnmB1 LYS 369 HB2 -0.04 0.17 0.14 -0.04 1.87 2.10 1pnmB1 LYS 369 HB3 0.09 -0.00 0.02 -0.04 1.79 1.86 1pnmB1 LYS 369 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1pnmB1 LYS 369 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 1pnmB1 LYS 369 HD2 -0.02 -0.07 -0.17 -0.04 1.69 1.40 1pnmB1 LYS 369 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.60 1pnmB1 LYS 369 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1pnmB1 LYS 369 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 1pnmB1 TRP 370 H -0.05 0.37 -0.35 -0.55 7.97 7.40 1pnmB1 TRP 370 HA -0.10 0.03 0.41 -0.75 4.62 4.21 1pnmB1 TRP 370 HB2 -0.82 0.17 0.00 -0.04 3.23 2.55 1pnmB1 TRP 370 HB3 -0.41 -0.07 0.03 -0.04 3.23 2.75 1pnmB1 TRP 370 HD1 -0.07 -0.05 -0.09 -0.04 7.22 6.96 1pnmB1 TRP 370 HE1 -0.08 -0.01 -0.03 -0.04 10.20 10.05 1pnmB1 TRP 370 HE3 -0.59 0.04 -0.02 -0.04 7.59 6.99 1pnmB1 TRP 370 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.41 1pnmB1 TRP 370 HZ3 -0.37 0.04 0.02 -0.04 7.13 6.78 1pnmB1 TRP 370 HH2 -0.17 0.01 0.01 -0.04 7.19 7.00 1pnmB1 TYR 371 H 0.13 0.42 -0.33 -0.55 8.29 7.95 1pnmB1 TYR 371 HA 0.14 0.05 0.84 -0.75 4.56 4.83 1pnmB1 TYR 371 HB2 0.04 0.15 -0.06 -0.04 3.06 3.15 1pnmB1 TYR 371 HB3 0.05 -0.10 0.08 -0.04 2.98 2.96 1pnmB1 TYR 371 HD2 0.08 0.01 -0.09 -0.04 7.15 7.11 1pnmB1 TYR 371 HE2 0.12 0.04 -0.10 -0.04 6.85 6.87 1pnmB1 SER 372 H 0.10 0.27 -0.21 -0.55 8.46 8.08 1pnmB1 SER 372 HA 0.06 0.14 0.55 -0.75 4.49 4.48 1pnmB1 SER 372 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1pnmB1 SER 372 HB3 0.05 0.07 0.01 -0.04 3.93 4.01 1pnmB1 ALA 373 H 0.07 0.12 -0.20 -0.55 8.40 7.85 1pnmB1 ALA 373 HA 0.06 0.07 0.51 -0.75 4.34 4.23 1pnmB1 ALA 373 HB3 0.05 -0.01 0.07 -0.04 1.41 1.49 1pnmB1 SER 374 H 0.09 0.14 0.22 -0.55 8.46 8.37 1pnmB1 SER 374 HA 0.09 0.16 0.59 -0.75 4.49 4.57 1pnmB1 SER 374 HB2 0.24 0.03 0.12 -0.04 3.95 4.31 1pnmB1 SER 374 HB3 0.10 0.10 0.07 -0.04 3.93 4.16 1pnmB1 GLY 375 H 0.08 0.01 0.03 -0.55 8.43 8.00 1pnmB1 GLY 375 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1pnmB1 GLY 375 HA3 -0.08 0.25 0.71 -0.51 4.01 4.38 1pnmB1 TYR 376 H 0.20 -0.00 -0.02 -0.55 8.29 7.91 1pnmB1 TYR 376 HA 0.06 0.25 0.75 -0.75 4.56 4.86 1pnmB1 TYR 376 HB2 0.08 -0.03 0.03 -0.04 3.06 3.10 1pnmB1 TYR 376 HB3 0.10 0.09 0.13 -0.04 2.98 3.26 1pnmB1 TYR 376 HD2 0.13 -0.02 -0.10 -0.04 7.15 7.12 1pnmB1 TYR 376 HE2 0.13 -0.01 -0.08 -0.04 6.85 6.85 1pnmB1 GLU 377 H 0.08 -0.12 -0.24 -0.55 8.60 7.77 1pnmB1 GLU 377 HA 0.06 0.00 0.30 -0.75 4.29 3.90 1pnmB1 GLU 377 HB2 0.04 -0.02 0.12 -0.04 2.09 2.19 1pnmB1 GLU 377 HB3 0.04 -0.02 0.05 -0.04 1.99 2.03 1pnmB1 GLU 377 HG2 0.01 0.06 -0.22 -0.04 2.34 2.15 1pnmB1 GLU 377 HG3 -0.00 0.06 -0.17 -0.04 2.34 2.19 1pnmB1 THR 378 H 0.02 -0.02 0.00 -0.55 8.28 7.74 1pnmB1 THR 378 HA 0.01 -0.07 0.17 -0.75 4.39 3.75 1pnmB1 THR 378 HB -0.03 -0.17 0.00 -0.04 4.32 4.08 1pnmB1 THR 378 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.01 1pnmB1 THR 379 H 0.01 0.11 -0.00 -0.55 8.28 7.85 1pnmB1 THR 379 HA 0.01 0.23 0.71 -0.75 4.39 4.59 1pnmB1 THR 379 HB 0.02 -0.15 0.20 -0.04 4.32 4.35 1pnmB1 THR 379 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 1pnmB1 GLN 380 H 0.01 0.14 0.14 -0.55 8.47 8.21 1pnmB1 GLN 380 HA -0.02 0.17 0.44 -0.75 4.36 4.19 1pnmB1 GLN 380 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 1pnmB1 GLN 380 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1pnmB1 GLN 380 HG2 -0.02 0.07 0.03 -0.04 2.40 2.44 1pnmB1 GLN 380 HG3 -0.01 -0.06 0.07 -0.04 2.39 2.36 1pnmB1 GLN 380 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1pnmB1 GLN 380 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1pnmB1 ASP 381 H 0.04 0.01 -0.09 -0.55 8.40 7.82 1pnmB1 ASP 381 HA 0.10 0.14 0.33 -0.75 4.63 4.44 1pnmB1 ASP 381 HB2 0.07 -0.00 -0.01 -0.04 2.71 2.73 1pnmB1 ASP 381 HB3 0.10 0.04 0.03 -0.04 2.70 2.83 1pnmB1 GLY 382 H 0.01 0.03 -0.67 -0.55 8.43 7.26 1pnmB1 GLY 382 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 1pnmB1 GLY 382 HA3 -0.00 0.62 0.55 -0.51 4.01 4.67 1pnmB1 PRO 383 HA 0.04 -0.13 0.52 -0.51 4.44 4.36 1pnmB1 PRO 383 HB2 0.09 0.35 0.02 -0.04 2.28 2.71 1pnmB1 PRO 383 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 1pnmB1 PRO 383 HG2 -1.32 0.09 0.03 -0.04 2.03 0.78 1pnmB1 PRO 383 HG3 -0.32 -0.03 0.02 -0.04 2.03 1.67 1pnmB1 PRO 383 HD2 -0.32 0.29 0.23 -0.04 3.68 3.84 1pnmB1 PRO 383 HD3 -0.24 0.05 0.23 -0.04 3.65 3.64 1pnmB1 THR 384 H 0.13 0.03 0.18 -0.55 8.28 8.07 1pnmB1 THR 384 HA 0.20 0.18 0.54 -0.75 4.39 4.56 1pnmB1 THR 384 HB 0.14 0.03 0.11 -0.04 4.32 4.56 1pnmB1 THR 384 HG23 0.11 0.00 0.03 -0.04 1.22 1.32 1pnmB1 GLY 385 H 0.27 0.08 -0.14 -0.55 8.43 8.09 1pnmB1 GLY 385 HA2 0.05 0.08 0.42 -0.51 4.01 4.04 1pnmB1 GLY 385 HA3 0.11 0.02 0.29 -0.51 4.01 3.92 1pnmB1 SER 386 H 0.14 0.12 0.06 -0.55 8.46 8.23 1pnmB1 SER 386 HA 0.48 0.10 0.49 -0.75 4.49 4.80 1pnmB1 SER 386 HB2 0.31 0.12 0.06 -0.04 3.95 4.40 1pnmB1 SER 386 HB3 0.23 -0.01 0.09 -0.04 3.93 4.20 1pnmB1 LEU 387 H 0.31 0.18 0.20 -0.55 8.37 8.51 1pnmB1 LEU 387 HA 0.01 0.06 0.72 -0.75 4.35 4.38 1pnmB1 LEU 387 HB2 0.23 0.01 0.19 -0.04 1.64 2.03 1pnmB1 LEU 387 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1pnmB1 LEU 387 HG -0.08 0.03 0.08 -0.04 1.64 1.64 1pnmB1 LEU 387 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 1pnmB1 LEU 387 HD23 0.20 0.01 -0.01 -0.04 0.89 1.05 1pnmB1 ASN 388 H -0.09 0.27 0.22 -0.55 8.53 8.38 1pnmB1 ASN 388 HA -0.26 0.09 0.58 -0.75 4.76 4.42 1pnmB1 ASN 388 HB2 -0.12 0.05 -0.30 -0.04 2.88 2.46 1pnmB1 ASN 388 HB3 -0.12 0.01 -0.12 -0.04 2.79 2.52 1pnmB1 ASN 388 HD21 -0.19 0.04 0.05 -0.04 7.03 6.89 1pnmB1 ASN 388 HD22 -0.12 -0.02 -0.02 -0.04 7.74 7.53 1pnmB1 ILE 389 H -0.18 0.15 0.13 -0.55 8.25 7.80 1pnmB1 ILE 389 HA -0.06 0.05 0.56 -0.75 4.18 3.97 1pnmB1 ILE 389 HB -0.12 0.04 0.06 -0.04 1.89 1.84 1pnmB1 ILE 389 HG12 -0.08 0.05 -0.18 -0.04 1.49 1.25 1pnmB1 ILE 389 HG13 -0.16 -0.09 -0.09 -0.04 1.21 0.82 1pnmB1 ILE 389 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 1pnmB1 ILE 389 HD13 -0.18 -0.01 -0.22 -0.04 0.88 0.43 1pnmB1 SER 390 H 0.00 0.18 0.07 -0.55 8.46 8.17 1pnmB1 SER 390 HA -0.02 0.14 0.37 -0.75 4.49 4.23 1pnmB1 SER 390 HB2 0.04 -0.02 0.02 -0.04 3.95 3.95 1pnmB1 SER 390 HB3 0.02 -0.06 -0.32 -0.04 3.93 3.53 1pnmB1 VAL 391 H 0.02 0.20 0.18 -0.55 8.24 8.09 1pnmB1 VAL 391 HA 0.02 0.15 0.32 -0.75 4.13 3.87 1pnmB1 VAL 391 HB 0.26 0.01 -0.22 -0.04 2.12 2.13 1pnmB1 VAL 391 HG13 0.11 0.08 -0.05 -0.04 0.97 1.06 1pnmB1 VAL 391 HG23 0.04 0.01 0.13 -0.04 0.95 1.09 1pnmB1 GLY 392 H 0.15 0.16 -0.04 -0.55 8.43 8.15 1pnmB1 GLY 392 HA2 0.22 0.05 0.45 -0.51 4.01 4.22 1pnmB1 GLY 392 HA3 0.15 0.32 0.30 -0.51 4.01 4.28 1pnmB1 ALA 393 H 0.10 0.10 -0.33 -0.55 8.40 7.72 1pnmB1 ALA 393 HA 0.19 0.02 0.49 -0.75 4.34 4.29 1pnmB1 ALA 393 HB3 0.20 0.03 0.05 -0.04 1.41 1.66 1pnmB1 LYS 394 H 0.10 0.55 -0.20 -0.55 8.42 8.31 1pnmB1 LYS 394 HA 0.10 -0.01 0.46 -0.75 4.32 4.12 1pnmB1 LYS 394 HB2 0.05 0.14 0.08 -0.04 1.87 2.10 1pnmB1 LYS 394 HB3 0.04 -0.10 -0.01 -0.04 1.79 1.67 1pnmB1 LYS 394 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1pnmB1 LYS 394 HG3 -0.01 0.23 -0.10 -0.04 1.46 1.54 1pnmB1 LYS 394 HD2 -0.10 -0.03 -0.03 -0.04 1.69 1.49 1pnmB1 LYS 394 HD3 -0.06 -0.10 -0.04 -0.04 1.68 1.44 1pnmB1 LYS 394 HE2 -0.12 0.06 0.09 -0.04 2.99 2.98 1pnmB1 LYS 394 HE3 -0.13 0.14 0.03 -0.04 2.99 2.99 1pnmB1 ILE 395 H 0.12 0.54 -0.10 -0.55 8.25 8.25 1pnmB1 ILE 395 HA 0.08 0.04 0.52 -0.75 4.18 4.06 1pnmB1 ILE 395 HB 0.06 0.07 0.18 -0.04 1.89 2.16 1pnmB1 ILE 395 HG12 0.05 -0.02 0.00 -0.04 1.49 1.48 1pnmB1 ILE 395 HG13 0.11 0.10 0.03 -0.04 1.21 1.41 1pnmB1 ILE 395 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1pnmB1 ILE 395 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.84 1pnmB1 LEU 396 H 0.12 0.73 -0.01 -0.55 8.37 8.67 1pnmB1 LEU 396 HA 0.04 -0.04 0.41 -0.75 4.35 4.01 1pnmB1 LEU 396 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1pnmB1 LEU 396 HB3 0.15 0.08 0.14 -0.04 1.64 1.97 1pnmB1 LEU 396 HG 0.23 -0.01 -0.12 -0.04 1.64 1.69 1pnmB1 LEU 396 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1pnmB1 LEU 396 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.49 1pnmB1 TYR 397 H 0.36 0.47 -0.32 -0.55 8.29 8.26 1pnmB1 TYR 397 HA 0.21 0.01 0.31 -0.75 4.56 4.33 1pnmB1 TYR 397 HB2 0.02 0.05 0.09 -0.04 3.06 3.19 1pnmB1 TYR 397 HB3 0.04 0.13 0.09 -0.04 2.98 3.20 1pnmB1 TYR 397 HD2 -0.21 -0.03 -0.11 -0.04 7.15 6.76 1pnmB1 TYR 397 HE2 -0.11 0.08 -0.06 -0.04 6.85 6.72 1pnmB1 GLU 398 H 0.17 0.38 -0.25 -0.55 8.60 8.35 1pnmB1 GLU 398 HA -0.02 0.01 0.49 -0.75 4.29 4.02 1pnmB1 GLU 398 HB2 0.06 0.18 0.19 -0.04 2.09 2.48 1pnmB1 GLU 398 HB3 0.04 -0.00 0.06 -0.04 1.99 2.05 1pnmB1 GLU 398 HG2 0.15 0.21 0.13 -0.04 2.34 2.79 1pnmB1 GLU 398 HG3 0.08 0.00 0.06 -0.04 2.34 2.45 1pnmB1 ALA 399 H 0.06 0.39 -0.11 -0.55 8.40 8.19 1pnmB1 ALA 399 HA 0.06 0.06 0.42 -0.75 4.34 4.13 1pnmB1 ALA 399 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 1pnmB1 VAL 400 H 0.14 0.55 -0.10 -0.55 8.24 8.28 1pnmB1 VAL 400 HA 0.19 -0.01 0.40 -0.75 4.13 3.96 1pnmB1 VAL 400 HB 0.17 -0.07 0.15 -0.04 2.12 2.32 1pnmB1 VAL 400 HG13 0.43 0.03 -0.00 -0.04 0.97 1.39 1pnmB1 VAL 400 HG23 0.13 0.02 -0.03 -0.04 0.95 1.03 1pnmB1 GLN 401 H -0.06 0.36 -0.59 -0.55 8.47 7.63 1pnmB1 GLN 401 HA -0.12 0.07 0.62 -0.75 4.36 4.17 1pnmB1 GLN 401 HB2 -0.10 0.31 0.11 -0.04 2.15 2.44 1pnmB1 GLN 401 HB3 -0.09 -0.20 -0.06 -0.04 2.02 1.63 1pnmB1 GLN 401 HG2 -0.58 0.43 0.09 -0.04 2.40 2.29 1pnmB1 GLN 401 HG3 -0.25 -0.09 -0.05 -0.04 2.39 1.95 1pnmB1 GLN 401 HE21 -0.36 -0.04 -0.06 -0.04 6.97 6.47 1pnmB1 GLN 401 HE22 -0.78 0.13 -0.13 -0.04 7.69 6.87 1pnmB1 GLY 402 H 0.02 0.33 -0.21 -0.55 8.43 8.02 1pnmB1 GLY 402 HA2 0.04 0.09 0.39 -0.51 4.01 4.03 1pnmB1 GLY 402 HA3 0.01 -0.08 0.41 -0.51 4.01 3.84 1pnmB1 ASP 403 H 0.00 0.11 0.29 -0.55 8.40 8.25 1pnmB1 ASP 403 HA 0.01 0.20 0.50 -0.75 4.63 4.59 1pnmB1 ASP 403 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 1pnmB1 ASP 403 HB3 0.00 0.00 0.12 -0.04 2.70 2.78 1pnmB1 LYS 404 H -0.01 0.57 -0.07 -0.55 8.42 8.35 1pnmB1 LYS 404 HA -0.00 0.05 0.49 -0.75 4.32 4.10 1pnmB1 LYS 404 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.88 1pnmB1 LYS 404 HB3 -0.04 0.06 0.09 -0.04 1.79 1.86 1pnmB1 LYS 404 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1pnmB1 LYS 404 HG3 -0.01 0.00 0.10 -0.04 1.46 1.51 1pnmB1 LYS 404 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1pnmB1 LYS 404 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1pnmB1 LYS 404 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 1pnmB1 LYS 404 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1pnmB1 SER 405 H -0.01 0.20 -0.54 -0.55 8.46 7.57 1pnmB1 SER 405 HA 0.01 0.03 0.56 -0.75 4.49 4.34 1pnmB1 SER 405 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.99 1pnmB1 SER 405 HB3 0.00 0.33 0.06 -0.04 3.93 4.28 1pnmB1 PRO 406 HA 0.02 0.14 0.43 -0.51 4.44 4.52 1pnmB1 PRO 406 HB2 0.03 0.00 0.06 -0.04 2.28 2.33 1pnmB1 PRO 406 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1pnmB1 PRO 406 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 1pnmB1 PRO 406 HG3 0.04 0.02 0.07 -0.04 2.03 2.11 1pnmB1 PRO 406 HD2 0.04 -0.00 0.22 -0.04 3.68 3.90 1pnmB1 PRO 406 HD3 0.03 0.25 0.26 -0.04 3.65 4.15 1pnmB1 ILE 407 H 0.03 0.06 -0.33 -0.55 8.25 7.46 1pnmB1 ILE 407 HA 0.03 0.16 0.74 -0.75 4.18 4.35 1pnmB1 ILE 407 HB 0.03 -0.05 0.04 -0.04 1.89 1.87 1pnmB1 ILE 407 HG12 0.05 -0.08 0.01 -0.04 1.49 1.42 1pnmB1 ILE 407 HG13 0.05 -0.02 0.01 -0.04 1.21 1.21 1pnmB1 ILE 407 HG23 0.02 0.02 -0.12 -0.04 0.93 0.82 1pnmB1 ILE 407 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 1pnmB1 PRO 408 HA 0.01 0.02 0.37 -0.51 4.44 4.33 1pnmB1 PRO 408 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 1pnmB1 PRO 408 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1pnmB1 PRO 408 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1pnmB1 PRO 408 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1pnmB1 PRO 408 HD2 0.02 0.02 0.23 -0.04 3.68 3.90 1pnmB1 PRO 408 HD3 0.02 0.52 0.48 -0.04 3.65 4.62 1pnmB1 GLN 409 H 0.01 0.16 0.10 -0.55 8.47 8.20 1pnmB1 GLN 409 HA -0.00 0.11 0.60 -0.75 4.36 4.31 1pnmB1 GLN 409 HB2 0.02 -0.05 0.15 -0.04 2.15 2.22 1pnmB1 GLN 409 HB3 0.01 0.04 0.05 -0.04 2.02 2.07 1pnmB1 GLN 409 HG2 0.02 0.18 0.06 -0.04 2.40 2.61 1pnmB1 GLN 409 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 1pnmB1 GLN 409 HE21 0.02 -0.14 -0.14 -0.04 6.97 6.67 1pnmB1 GLN 409 HE22 0.02 0.79 -0.09 -0.04 7.69 8.36 1pnmB1 ALA 410 H -0.01 0.35 0.07 -0.55 8.40 8.26 1pnmB1 ALA 410 HA -0.01 0.02 0.24 -0.75 4.34 3.84 1pnmB1 ALA 410 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1pnmB1 VAL 411 H -0.03 0.16 -0.13 -0.55 8.24 7.70 1pnmB1 VAL 411 HA -0.02 0.18 0.85 -0.75 4.13 4.39 1pnmB1 VAL 411 HB -0.04 0.05 -0.09 -0.04 2.12 2.00 1pnmB1 VAL 411 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1pnmB1 VAL 411 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1pnmB1 ASP 412 H -0.01 0.20 0.07 -0.55 8.40 8.11 1pnmB1 ASP 412 HA 0.02 0.10 0.62 -0.75 4.63 4.62 1pnmB1 ASP 412 HB2 0.04 0.12 0.06 -0.04 2.71 2.90 1pnmB1 ASP 412 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 1pnmB1 LEU 413 H -0.09 0.22 0.17 -0.55 8.37 8.12 1pnmB1 LEU 413 HA -0.15 0.19 0.35 -0.75 4.35 3.99 1pnmB1 LEU 413 HB2 -0.38 -0.04 0.09 -0.04 1.64 1.27 1pnmB1 LEU 413 HB3 -0.39 -0.05 -0.03 -0.04 1.64 1.13 1pnmB1 LEU 413 HG -0.12 0.11 0.00 -0.04 1.64 1.59 1pnmB1 LEU 413 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 1pnmB1 LEU 413 HD23 -0.13 0.01 -0.18 -0.04 0.89 0.55 1pnmB1 PHE 414 H -0.03 0.02 -0.20 -0.55 8.34 7.57 1pnmB1 PHE 414 HA -0.01 0.23 0.62 -0.75 4.62 4.71 1pnmB1 PHE 414 HB2 0.01 -0.05 -0.01 -0.04 3.15 3.05 1pnmB1 PHE 414 HB3 0.01 0.16 0.05 -0.04 3.06 3.24 1pnmB1 PHE 414 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 1pnmB1 PHE 414 HE2 0.02 0.05 -0.13 -0.04 7.38 7.28 1pnmB1 PHE 414 HZ 0.06 0.02 -0.07 -0.04 7.32 7.29 1pnmB1 ALA 415 H 0.03 0.29 -0.54 -0.55 8.40 7.63 1pnmB1 ALA 415 HA 0.02 0.04 0.27 -0.75 4.34 3.92 1pnmB1 ALA 415 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 1pnmB1 GLY 416 H 0.08 -0.00 -0.23 -0.55 8.43 7.73 1pnmB1 GLY 416 HA2 0.04 -0.05 0.26 -0.51 4.01 3.75 1pnmB1 GLY 416 HA3 0.03 0.11 0.54 -0.51 4.01 4.19 1pnmB1 LYS 417 H 0.09 0.55 -0.28 -0.55 8.42 8.22 1pnmB1 LYS 417 HA 0.02 0.11 0.65 -0.75 4.32 4.35 1pnmB1 LYS 417 HB2 0.08 -0.00 -0.07 -0.04 1.87 1.84 1pnmB1 LYS 417 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 1pnmB1 LYS 417 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 1pnmB1 LYS 417 HG3 0.06 0.18 -0.03 -0.04 1.46 1.63 1pnmB1 LYS 417 HD2 0.08 -0.04 -0.07 -0.04 1.69 1.62 1pnmB1 LYS 417 HD3 0.04 -0.06 -0.06 -0.04 1.68 1.56 1pnmB1 LYS 417 HE2 0.05 0.10 -0.04 -0.04 2.99 3.05 1pnmB1 LYS 417 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 1pnmB1 PRO 418 HA -0.09 0.06 0.47 -0.51 4.44 4.38 1pnmB1 PRO 418 HB2 -0.05 -0.09 0.05 -0.04 2.28 2.15 1pnmB1 PRO 418 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 1pnmB1 PRO 418 HG2 -0.02 -0.07 0.10 -0.04 2.03 2.00 1pnmB1 PRO 418 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1pnmB1 PRO 418 HD2 0.00 0.09 0.22 -0.04 3.68 3.96 1pnmB1 PRO 418 HD3 -0.00 0.25 0.23 -0.04 3.65 4.09 1pnmB1 GLN 419 H -0.27 0.18 0.18 -0.55 8.47 8.02 1pnmB1 GLN 419 HA -0.97 0.12 0.36 -0.75 4.36 3.12 1pnmB1 GLN 419 HB2 -0.26 -0.03 0.20 -0.04 2.15 2.02 1pnmB1 GLN 419 HB3 -0.26 0.06 -0.02 -0.04 2.02 1.76 1pnmB1 GLN 419 HG2 -1.85 -0.01 0.05 -0.04 2.40 0.55 1pnmB1 GLN 419 HG3 -0.67 0.02 0.09 -0.04 2.39 1.79 1pnmB1 GLN 419 HE21 0.04 0.10 0.06 -0.04 6.97 7.14 1pnmB1 GLN 419 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1pnmB1 GLN 420 H -0.11 0.12 -0.10 -0.55 8.47 7.83 1pnmB1 GLN 420 HA 0.00 0.06 0.38 -0.75 4.36 4.05 1pnmB1 GLN 420 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 1pnmB1 GLN 420 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.96 1pnmB1 GLN 420 HG2 -0.00 -0.01 -0.27 -0.04 2.40 2.08 1pnmB1 GLN 420 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 1pnmB1 GLN 420 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1pnmB1 GLN 420 HE22 -0.00 0.06 0.02 -0.04 7.69 7.73 1pnmB1 GLU 421 H -0.03 0.21 -0.33 -0.55 8.60 7.90 1pnmB1 GLU 421 HA 0.03 0.04 0.56 -0.75 4.29 4.16 1pnmB1 GLU 421 HB2 0.00 -0.05 0.07 -0.04 2.09 2.08 1pnmB1 GLU 421 HB3 0.00 0.27 0.07 -0.04 1.99 2.28 1pnmB1 GLU 421 HG2 0.03 0.03 -0.26 -0.04 2.34 2.11 1pnmB1 GLU 421 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1pnmB1 VAL 422 H 0.02 0.38 -0.17 -0.55 8.24 7.92 1pnmB1 VAL 422 HA 0.09 0.07 0.54 -0.75 4.13 4.08 1pnmB1 VAL 422 HB 0.25 0.06 0.11 -0.04 2.12 2.50 1pnmB1 VAL 422 HG13 0.15 -0.00 -0.08 -0.04 0.97 0.99 1pnmB1 VAL 422 HG23 0.23 0.03 -0.04 -0.04 0.95 1.14 1pnmB1 VAL 423 H 0.11 0.57 -0.00 -0.55 8.24 8.37 1pnmB1 VAL 423 HA 0.41 0.01 0.32 -0.75 4.13 4.12 1pnmB1 VAL 423 HB 0.15 0.04 0.12 -0.04 2.12 2.40 1pnmB1 VAL 423 HG13 0.30 0.01 -0.14 -0.04 0.97 1.10 1pnmB1 VAL 423 HG23 0.31 0.04 -0.06 -0.04 0.95 1.20 1pnmB1 LEU 424 H 0.11 0.64 -0.09 -0.55 8.37 8.49 1pnmB1 LEU 424 HA 0.12 -0.02 0.39 -0.75 4.35 4.09 1pnmB1 LEU 424 HB2 0.06 0.09 0.13 -0.04 1.64 1.87 1pnmB1 LEU 424 HB3 0.05 -0.08 0.00 -0.04 1.64 1.57 1pnmB1 LEU 424 HG 0.05 0.06 0.08 -0.04 1.64 1.79 1pnmB1 LEU 424 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 1pnmB1 LEU 424 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 1pnmB1 ALA 425 H 0.10 0.46 -0.33 -0.55 8.40 8.07 1pnmB1 ALA 425 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 1pnmB1 ALA 425 HB3 0.06 0.05 0.13 -0.04 1.41 1.60 1pnmB1 ALA 426 H 0.13 0.61 -0.13 -0.55 8.40 8.47 1pnmB1 ALA 426 HA 0.04 0.01 0.44 -0.75 4.34 4.07 1pnmB1 ALA 426 HB3 -0.14 0.05 0.07 -0.04 1.41 1.36 1pnmB1 LEU 427 H 0.32 0.58 -0.13 -0.55 8.37 8.59 1pnmB1 LEU 427 HA 0.37 -0.02 0.43 -0.75 4.35 4.38 1pnmB1 LEU 427 HB2 0.18 0.16 0.17 -0.04 1.64 2.12 1pnmB1 LEU 427 HB3 0.13 -0.10 0.03 -0.04 1.64 1.65 1pnmB1 LEU 427 HG 0.18 0.07 -0.02 -0.04 1.64 1.84 1pnmB1 LEU 427 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1pnmB1 LEU 427 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 1pnmB1 GLU 428 H 0.16 0.44 -0.34 -0.55 8.60 8.31 1pnmB1 GLU 428 HA 0.20 -0.02 0.51 -0.75 4.29 4.22 1pnmB1 GLU 428 HB2 0.10 0.12 0.16 -0.04 2.09 2.43 1pnmB1 GLU 428 HB3 0.11 0.18 0.14 -0.04 1.99 2.38 1pnmB1 GLU 428 HG2 0.13 -0.03 -0.02 -0.04 2.34 2.38 1pnmB1 GLU 428 HG3 0.10 -0.07 0.06 -0.04 2.34 2.40 1pnmB1 ASP 429 H 0.14 0.42 -0.11 -0.55 8.40 8.30 1pnmB1 ASP 429 HA 0.09 0.02 0.40 -0.75 4.63 4.38 1pnmB1 ASP 429 HB2 0.09 0.23 0.20 -0.04 2.71 3.19 1pnmB1 ASP 429 HB3 0.05 -0.04 -0.03 -0.04 2.70 2.65 1pnmB1 THR 430 H 0.21 0.48 -0.21 -0.55 8.28 8.20 1pnmB1 THR 430 HA 0.14 0.02 0.35 -0.75 4.39 4.14 1pnmB1 THR 430 HB 0.29 0.07 0.11 -0.04 4.32 4.76 1pnmB1 THR 430 HG23 0.23 -0.02 0.00 -0.04 1.22 1.39 1pnmB1 TRP 431 H 0.38 0.58 -0.12 -0.55 7.97 8.26 1pnmB1 TRP 431 HA 0.23 -0.02 0.32 -0.75 4.62 4.40 1pnmB1 TRP 431 HB2 0.11 0.01 0.05 -0.04 3.23 3.36 1pnmB1 TRP 431 HB3 0.09 0.07 0.13 -0.04 3.23 3.49 1pnmB1 TRP 431 HD1 0.07 0.04 -0.15 -0.04 7.22 7.14 1pnmB1 TRP 431 HE1 0.08 0.01 -0.04 -0.04 10.20 10.21 1pnmB1 TRP 431 HE3 0.17 -0.00 -0.01 -0.04 7.59 7.71 1pnmB1 TRP 431 HZ2 0.10 -0.01 0.05 -0.04 7.44 7.53 1pnmB1 TRP 431 HZ3 -0.20 -0.03 -0.01 -0.04 7.13 6.86 1pnmB1 TRP 431 HH2 0.02 0.23 0.12 -0.04 7.19 7.52 1pnmB1 GLU 432 H 0.22 0.64 -0.19 -0.55 8.60 8.71 1pnmB1 GLU 432 HA -0.04 -0.03 0.46 -0.75 4.29 3.94 1pnmB1 GLU 432 HB2 0.14 0.00 0.13 -0.04 2.09 2.32 1pnmB1 GLU 432 HB3 0.07 0.11 0.18 -0.04 1.99 2.31 1pnmB1 GLU 432 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 1pnmB1 GLU 432 HG3 0.05 -0.04 0.00 -0.04 2.34 2.32 1pnmB1 THR 433 H -0.01 0.58 -0.12 -0.55 8.28 8.18 1pnmB1 THR 433 HA -0.10 0.02 0.45 -0.75 4.39 4.00 1pnmB1 THR 433 HB -0.02 0.07 0.18 -0.04 4.32 4.52 1pnmB1 THR 433 HG23 -0.06 -0.02 -0.10 -0.04 1.22 0.99 1pnmB1 LEU 434 H -0.13 0.69 0.02 -0.55 8.37 8.41 1pnmB1 LEU 434 HA -0.35 0.06 0.60 -0.75 4.35 3.91 1pnmB1 LEU 434 HB2 -0.06 0.08 0.09 -0.04 1.64 1.70 1pnmB1 LEU 434 HB3 -0.83 -0.04 -0.01 -0.04 1.64 0.71 1pnmB1 LEU 434 HG -0.00 0.06 0.03 -0.04 1.64 1.69 1pnmB1 LEU 434 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.91 1pnmB1 LEU 434 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.77 1pnmB1 SER 435 H -0.53 0.61 -0.04 -0.55 8.46 7.96 1pnmB1 SER 435 HA -0.31 0.29 0.31 -0.75 4.49 4.03 1pnmB1 SER 435 HB2 -0.56 -0.12 -0.10 -0.04 3.95 3.13 1pnmB1 SER 435 HB3 -2.04 -0.02 0.10 -0.04 3.93 1.93 1pnmB1 LYS 436 H -0.30 0.33 -0.36 -0.55 8.42 7.54 1pnmB1 LYS 436 HA -0.15 -0.02 0.44 -0.75 4.32 3.84 1pnmB1 LYS 436 HB2 -0.17 0.41 0.22 -0.04 1.87 2.28 1pnmB1 LYS 436 HB3 -0.19 0.09 0.05 -0.04 1.79 1.69 1pnmB1 LYS 436 HG2 -0.09 -0.07 0.06 -0.04 1.46 1.32 1pnmB1 LYS 436 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 1pnmB1 LYS 436 HD2 -0.12 0.02 -0.03 -0.04 1.69 1.52 1pnmB1 LYS 436 HD3 -0.13 0.01 -0.10 -0.04 1.68 1.42 1pnmB1 LYS 436 HE2 -0.06 -0.03 0.00 -0.04 2.99 2.86 1pnmB1 LYS 436 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1pnmB1 ARG 437 H -0.42 0.26 -0.25 -0.55 8.46 7.51 1pnmB1 ARG 437 HA -0.35 0.09 0.71 -0.75 4.34 4.03 1pnmB1 ARG 437 HB2 -0.44 0.02 0.10 -0.04 1.90 1.53 1pnmB1 ARG 437 HB3 -0.97 0.06 0.14 -0.04 1.80 0.99 1pnmB1 ARG 437 HG2 -0.84 0.02 -0.09 -0.04 1.67 0.70 1pnmB1 ARG 437 HG3 -0.42 -0.04 0.05 -0.04 1.67 1.23 1pnmB1 ARG 437 HD2 -0.43 -0.01 0.01 -0.04 3.22 2.75 1pnmB1 ARG 437 HD3 -1.21 -0.01 -0.03 -0.04 3.22 1.93 1pnmB1 TYR 438 H -0.62 0.53 0.10 -0.55 8.29 7.75 1pnmB1 TYR 438 HA -0.26 0.19 0.90 -0.75 4.56 4.64 1pnmB1 TYR 438 HB2 -1.93 0.07 -0.07 -0.04 3.06 1.09 1pnmB1 TYR 438 HB3 -0.68 -0.07 0.03 -0.04 2.98 2.22 1pnmB1 TYR 438 HD2 -0.79 0.06 0.00 -0.04 7.15 6.39 1pnmB1 TYR 438 HE2 -0.26 0.03 -0.02 -0.04 6.85 6.55 1pnmB1 GLY 439 H -0.16 0.46 -0.03 -0.55 8.43 8.15 1pnmB1 GLY 439 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 1pnmB1 GLY 439 HA3 0.13 0.09 0.73 -0.51 4.01 4.46 1pnmB1 ASN 440 H 0.17 0.11 0.14 -0.55 8.53 8.41 1pnmB1 ASN 440 HA 0.35 0.14 0.61 -0.75 4.76 5.11 1pnmB1 ASN 440 HB2 0.18 -0.00 0.09 -0.04 2.88 3.11 1pnmB1 ASN 440 HB3 0.31 0.00 0.07 -0.04 2.79 3.13 1pnmB1 ASN 440 HD21 0.12 0.04 -0.02 -0.04 7.03 7.13 1pnmB1 ASN 440 HD22 0.12 -0.01 0.02 -0.04 7.74 7.84 1pnmB1 ASN 441 H 0.23 0.14 -0.11 -0.55 8.53 8.25 1pnmB1 ASN 441 HA 0.03 0.08 0.60 -0.75 4.76 4.72 1pnmB1 ASN 441 HB2 0.08 0.01 0.04 -0.04 2.88 2.97 1pnmB1 ASN 441 HB3 0.11 0.08 0.13 -0.04 2.79 3.08 1pnmB1 ASN 441 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1pnmB1 ASN 441 HD22 0.05 0.03 -0.00 -0.04 7.74 7.78 1pnmB1 VAL 442 H -0.18 0.34 0.10 -0.55 8.24 7.95 1pnmB1 VAL 442 HA -2.09 0.09 0.17 -0.75 4.13 1.54 1pnmB1 VAL 442 HB -0.36 -0.01 0.07 -0.04 2.12 1.78 1pnmB1 VAL 442 HG13 -0.72 0.01 -0.07 -0.04 0.97 0.15 1pnmB1 VAL 442 HG23 -0.37 0.06 -0.01 -0.04 0.95 0.59 1pnmB1 SER 443 H -0.19 0.03 -0.29 -0.55 8.46 7.47 1pnmB1 SER 443 HA -0.12 0.10 0.44 -0.75 4.49 4.15 1pnmB1 SER 443 HB2 -0.06 -0.06 -0.01 -0.04 3.95 3.78 1pnmB1 SER 443 HB3 -0.04 0.04 0.01 -0.04 3.93 3.90 1pnmB1 ASN 444 H 0.00 0.49 -0.29 -0.55 8.53 8.19 1pnmB1 ASN 444 HA 0.05 0.17 0.69 -0.75 4.76 4.91 1pnmB1 ASN 444 HB2 0.07 -0.01 0.11 -0.04 2.88 3.00 1pnmB1 ASN 444 HB3 0.04 -0.08 -0.14 -0.04 2.79 2.57 1pnmB1 ASN 444 HD21 0.10 -0.04 0.02 -0.04 7.03 7.07 1pnmB1 ASN 444 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 1pnmB1 TRP 445 H 0.11 0.34 -0.27 -0.55 7.97 7.60 1pnmB1 TRP 445 HA -0.14 0.06 0.46 -0.75 4.62 4.25 1pnmB1 TRP 445 HB2 -0.16 0.12 0.14 -0.04 3.23 3.29 1pnmB1 TRP 445 HB3 -0.43 -0.08 -0.07 -0.04 3.23 2.61 1pnmB1 TRP 445 HD1 0.00 0.06 -0.37 -0.04 7.22 6.87 1pnmB1 TRP 445 HE1 -0.01 0.14 -0.72 -0.04 10.20 9.57 1pnmB1 TRP 445 HE3 -0.15 -0.04 -0.05 -0.04 7.59 7.31 1pnmB1 TRP 445 HZ2 -0.53 0.11 -0.12 -0.04 7.44 6.86 1pnmB1 TRP 445 HZ3 0.01 -0.06 -0.08 -0.04 7.13 6.97 1pnmB1 TRP 445 HH2 -0.14 -0.04 -0.09 -0.04 7.19 6.88 1pnmB1 LYS 446 H -0.06 0.21 0.07 -0.55 8.42 8.09 1pnmB1 LYS 446 HA 0.00 0.22 0.76 -0.75 4.32 4.55 1pnmB1 LYS 446 HB2 0.03 0.01 0.16 -0.04 1.87 2.03 1pnmB1 LYS 446 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1pnmB1 LYS 446 HG2 0.03 0.10 -0.10 -0.04 1.46 1.45 1pnmB1 LYS 446 HG3 0.05 0.14 -0.24 -0.04 1.46 1.37 1pnmB1 LYS 446 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1pnmB1 LYS 446 HD3 0.02 -0.09 -0.04 -0.04 1.68 1.54 1pnmB1 LYS 446 HE2 0.03 -0.10 -0.03 -0.04 2.99 2.85 1pnmB1 LYS 446 HE3 0.03 0.10 -0.07 -0.04 2.99 3.02 1pnmB1 THR 447 H -0.04 0.25 -0.11 -0.55 8.28 7.82 1pnmB1 THR 447 HA -0.14 0.19 0.60 -0.75 4.39 4.29 1pnmB1 THR 447 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1pnmB1 THR 447 HG23 -0.34 -0.01 -0.09 -0.04 1.22 0.75 1pnmB1 PRO 448 HA -0.18 0.15 0.69 -0.51 4.44 4.59 1pnmB1 PRO 448 HB2 -0.12 0.12 0.04 -0.04 2.28 2.28 1pnmB1 PRO 448 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 1pnmB1 PRO 448 HG2 -0.01 0.02 0.09 -0.04 2.03 2.08 1pnmB1 PRO 448 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1pnmB1 PRO 448 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 1pnmB1 PRO 448 HD3 0.08 0.19 0.24 -0.04 3.65 4.12 1pnmB1 ALA 449 H -0.46 0.50 0.29 -0.55 8.40 8.19 1pnmB1 ALA 449 HA -2.98 -0.02 0.51 -0.75 4.34 1.09 1pnmB1 ALA 449 HB3 -0.87 0.00 -0.23 -0.04 1.41 0.28 1pnmB1 MET 450 H -0.91 0.06 0.15 -0.55 8.47 7.21 1pnmB1 MET 450 HA -0.18 0.13 0.67 -0.75 4.52 4.39 1pnmB1 MET 450 HB2 0.15 -0.04 0.08 -0.04 2.15 2.29 1pnmB1 MET 450 HB3 -0.10 0.09 0.06 -0.04 2.03 2.04 1pnmB1 MET 450 HG2 -0.04 0.03 0.02 -0.04 2.63 2.59 1pnmB1 MET 450 HG3 0.06 -0.02 -0.03 -0.04 2.56 2.53 1pnmB1 MET 450 HE3 0.47 -0.01 -0.01 -0.04 2.10 2.50 1pnmB1 ALA 451 H -0.05 0.12 0.15 -0.55 8.40 8.07 1pnmB1 ALA 451 HA 0.00 0.28 0.68 -0.75 4.34 4.56 1pnmB1 ALA 451 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 1pnmB1 LEU 452 H -0.02 0.62 0.05 -0.55 8.37 8.48 1pnmB1 LEU 452 HA -0.18 0.18 0.82 -0.75 4.35 4.41 1pnmB1 LEU 452 HB2 -0.31 -0.03 -0.24 -0.04 1.64 1.01 1pnmB1 LEU 452 HB3 -0.23 -0.09 -0.04 -0.04 1.64 1.24 1pnmB1 LEU 452 HG -0.88 -0.08 -0.17 -0.04 1.64 0.47 1pnmB1 LEU 452 HD13 -1.53 -0.01 0.02 -0.04 0.93 -0.63 1pnmB1 LEU 452 HD23 -1.09 -0.01 -0.01 -0.04 0.89 -0.25 1pnmB1 THR 453 H -0.16 0.31 0.17 -0.55 8.28 8.05 1pnmB1 THR 453 HA -0.14 0.21 1.11 -0.75 4.39 4.82 1pnmB1 THR 453 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 1pnmB1 THR 453 HG23 -0.12 -0.03 -0.22 -0.04 1.22 0.81 1pnmB1 PHE 454 H 0.05 0.83 0.15 -0.55 8.34 8.82 1pnmB1 PHE 454 HA 0.01 0.03 0.29 -0.75 4.62 4.19 1pnmB1 PHE 454 HB2 -0.08 -0.12 0.11 -0.04 3.15 3.02 1pnmB1 PHE 454 HB3 -0.02 0.07 -0.36 -0.04 3.06 2.71 1pnmB1 PHE 454 HD2 -0.04 0.10 -0.20 -0.04 7.28 7.10 1pnmB1 PHE 454 HE2 -0.14 0.04 -0.13 -0.04 7.38 7.12 1pnmB1 PHE 454 HZ -0.45 0.01 -0.09 -0.04 7.32 6.74 1pnmB1 ARG 455 H -0.02 0.64 0.04 -0.55 8.46 8.57 1pnmB1 ARG 455 HA 0.08 -0.02 0.55 -0.75 4.34 4.19 1pnmB1 ARG 455 HB2 0.12 0.17 0.19 -0.04 1.90 2.34 1pnmB1 ARG 455 HB3 0.17 -0.17 0.07 -0.04 1.80 1.83 1pnmB1 ARG 455 HG2 0.08 -0.10 -0.01 -0.04 1.67 1.60 1pnmB1 ARG 455 HG3 0.01 0.07 -0.11 -0.04 1.67 1.61 1pnmB1 ARG 455 HD2 -0.03 0.11 0.12 -0.04 3.22 3.38 1pnmB1 ARG 455 HD3 0.13 -0.05 0.02 -0.04 3.22 3.28 1pnmB1 ALA 456 H 0.11 0.08 0.17 -0.55 8.40 8.21 1pnmB1 ALA 456 HA 0.12 0.33 0.43 -0.75 4.34 4.47 1pnmB1 ALA 456 HB3 0.08 -0.02 -0.12 -0.04 1.41 1.31 1pnmB1 ASN 457 H 0.17 0.04 -0.13 -0.55 8.53 8.07 1pnmB1 ASN 457 HA 0.11 0.04 0.49 -0.75 4.76 4.65 1pnmB1 ASN 457 HB2 0.15 -0.01 -0.05 -0.04 2.88 2.93 1pnmB1 ASN 457 HB3 0.12 -0.03 -0.37 -0.04 2.79 2.47 1pnmB1 ASN 457 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.97 1pnmB1 ASN 457 HD22 0.09 0.05 -0.12 -0.04 7.74 7.72 1pnmB1 ASN 458 H 0.08 0.77 0.16 -0.55 8.53 9.00 1pnmB1 ASN 458 HA -0.16 0.22 0.49 -0.75 4.76 4.56 1pnmB1 ASN 458 HB2 -0.04 -0.05 0.14 -0.04 2.88 2.89 1pnmB1 ASN 458 HB3 0.02 0.13 0.06 -0.04 2.79 2.97 1pnmB1 ASN 458 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 1pnmB1 ASN 458 HD22 0.11 0.07 -0.00 -0.04 7.74 7.87 1pnmB1 PHE 459 H -0.15 0.19 0.13 -0.55 8.34 7.96 1pnmB1 PHE 459 HA 0.16 0.14 0.24 -0.75 4.62 4.40 1pnmB1 PHE 459 HB2 0.03 0.04 0.14 -0.04 3.15 3.31 1pnmB1 PHE 459 HB3 -0.05 0.09 0.17 -0.04 3.06 3.22 1pnmB1 PHE 459 HD2 -0.10 0.02 -0.09 -0.04 7.28 7.07 1pnmB1 PHE 459 HE2 -0.33 0.00 -0.03 -0.04 7.38 6.98 1pnmB1 PHE 459 HZ -0.48 -0.01 -0.02 -0.04 7.32 6.77 1pnmB1 PHE 460 H -0.36 0.02 -0.36 -0.55 8.34 7.09 1pnmB1 PHE 460 HA -0.05 0.12 0.50 -0.75 4.62 4.43 1pnmB1 PHE 460 HB2 -0.22 -0.07 -0.07 -0.04 3.15 2.75 1pnmB1 PHE 460 HB3 -0.13 0.03 0.05 -0.04 3.06 2.97 1pnmB1 PHE 460 HD2 -0.32 -0.01 -0.01 -0.04 7.28 6.91 1pnmB1 PHE 460 HE2 -0.24 0.01 -0.01 -0.04 7.38 7.10 1pnmB1 PHE 460 HZ -0.11 0.00 -0.02 -0.04 7.32 7.15 1pnmB1 GLY 461 H 0.11 0.57 -0.26 -0.55 8.43 8.31 1pnmB1 GLY 461 HA2 0.12 0.05 0.17 -0.51 4.01 3.85 1pnmB1 GLY 461 HA3 0.11 0.10 0.49 -0.51 4.01 4.20 1pnmB1 VAL 462 H 0.09 -0.01 -0.11 -0.55 8.24 7.66 1pnmB1 VAL 462 HA 0.04 0.22 0.80 -0.75 4.13 4.44 1pnmB1 VAL 462 HB -0.00 -0.11 0.02 -0.04 2.12 1.99 1pnmB1 VAL 462 HG13 -0.03 0.06 -0.06 -0.04 0.97 0.90 1pnmB1 VAL 462 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.70 1pnmB1 PRO 463 HA 0.07 0.08 0.49 -0.51 4.44 4.57 1pnmB1 PRO 463 HB2 0.03 0.01 0.07 -0.04 2.28 2.35 1pnmB1 PRO 463 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 1pnmB1 PRO 463 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1pnmB1 PRO 463 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 1pnmB1 PRO 463 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1pnmB1 PRO 463 HD3 0.04 0.29 0.30 -0.04 3.65 4.24 1pnmB1 GLN 464 H 0.07 0.64 0.46 -0.55 8.47 9.10 1pnmB1 GLN 464 HA 0.04 0.06 0.71 -0.75 4.36 4.41 1pnmB1 GLN 464 HB2 0.04 -0.03 0.17 -0.04 2.15 2.29 1pnmB1 GLN 464 HB3 0.05 -0.07 -0.01 -0.04 2.02 1.94 1pnmB1 GLN 464 HG2 0.09 -0.10 -0.23 -0.04 2.40 2.11 1pnmB1 GLN 464 HG3 0.08 0.22 -0.19 -0.04 2.39 2.45 1pnmB1 GLN 464 HE21 0.07 0.09 -0.32 -0.04 6.97 6.77 1pnmB1 GLN 464 HE22 0.14 0.28 -0.56 -0.04 7.69 7.50 1pnmB1 ALA 465 H 0.06 0.21 0.28 -0.55 8.40 8.40 1pnmB1 ALA 465 HA 0.06 0.02 0.46 -0.75 4.34 4.12 1pnmB1 ALA 465 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 1pnmB1 ALA 466 H 0.06 0.16 0.15 -0.55 8.40 8.22 1pnmB1 ALA 466 HA 0.04 0.11 0.57 -0.75 4.34 4.30 1pnmB1 ALA 466 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1pnmB1 ALA 467 H 0.04 0.17 0.18 -0.55 8.40 8.24 1pnmB1 ALA 467 HA 0.06 0.09 0.31 -0.75 4.34 4.05 1pnmB1 ALA 467 HB3 0.05 0.03 0.13 -0.04 1.41 1.57 1pnmB1 GLU 468 H 0.05 0.03 -0.17 -0.55 8.60 7.96 1pnmB1 GLU 468 HA 0.06 0.09 0.36 -0.75 4.29 4.05 1pnmB1 GLU 468 HB2 0.04 0.04 -0.14 -0.04 2.09 1.99 1pnmB1 GLU 468 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1pnmB1 GLU 468 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1pnmB1 GLU 468 HG3 0.04 -0.20 0.06 -0.04 2.34 2.20 1pnmB1 GLU 469 H 0.07 0.42 -0.39 -0.55 8.60 8.15 1pnmB1 GLU 469 HA 0.11 0.08 0.58 -0.75 4.29 4.30 1pnmB1 GLU 469 HB2 0.08 0.19 0.04 -0.04 2.09 2.37 1pnmB1 GLU 469 HB3 0.11 -0.01 0.04 -0.04 1.99 2.10 1pnmB1 GLU 469 HG2 0.14 0.02 -0.05 -0.04 2.34 2.41 1pnmB1 GLU 469 HG3 0.08 -0.15 0.02 -0.04 2.34 2.25 1pnmB1 THR 470 H 0.06 0.24 -0.27 -0.55 8.28 7.76 1pnmB1 THR 470 HA 0.04 0.16 0.42 -0.75 4.39 4.26 1pnmB1 THR 470 HB 0.06 0.01 0.08 -0.04 4.32 4.44 1pnmB1 THR 470 HG23 -0.12 0.01 -0.18 -0.04 1.22 0.89 1pnmB1 ARG 471 H -0.01 0.51 0.32 -0.55 8.46 8.73 1pnmB1 ARG 471 HA -0.02 0.15 0.85 -0.75 4.34 4.56 1pnmB1 ARG 471 HB2 -0.08 -0.04 0.09 -0.04 1.90 1.82 1pnmB1 ARG 471 HB3 -0.06 -0.02 0.06 -0.04 1.80 1.74 1pnmB1 ARG 471 HG2 -0.07 0.25 -0.15 -0.04 1.67 1.66 1pnmB1 ARG 471 HG3 -0.20 -0.09 0.01 -0.04 1.67 1.34 1pnmB1 ARG 471 HD2 -0.04 -0.09 0.02 -0.04 3.22 3.08 1pnmB1 ARG 471 HD3 0.01 0.06 0.06 -0.04 3.22 3.30 1pnmB1 HIS 472 H 0.07 0.21 0.17 -0.55 8.41 8.31 1pnmB1 HIS 472 HA 0.08 0.30 1.07 -0.75 4.63 5.33 1pnmB1 HIS 472 HB2 0.04 -0.07 0.05 -0.04 3.26 3.25 1pnmB1 HIS 472 HB3 0.02 0.06 -0.13 -0.04 3.20 3.11 1pnmB1 HIS 472 HD2 0.04 0.03 -0.17 -0.04 6.97 6.83 1pnmB1 HIS 472 HE1 0.03 -0.07 -0.11 -0.04 7.75 7.56 1pnmB1 GLN 473 H 0.09 1.03 0.31 -0.55 8.47 9.35 1pnmB1 GLN 473 HA 0.09 0.05 0.76 -0.75 4.36 4.50 1pnmB1 GLN 473 HB2 0.20 -0.02 -0.10 -0.04 2.15 2.20 1pnmB1 GLN 473 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.99 1pnmB1 GLN 473 HG2 -0.02 0.03 -0.17 -0.04 2.40 2.20 1pnmB1 GLN 473 HG3 0.04 -0.09 0.07 -0.04 2.39 2.38 1pnmB1 GLN 473 HE21 -0.19 -0.01 -0.07 -0.04 6.97 6.66 1pnmB1 GLN 473 HE22 -0.13 0.50 0.03 -0.04 7.69 8.05 1pnmB1 ALA 474 H 0.04 0.11 0.12 -0.55 8.40 8.13 1pnmB1 ALA 474 HA 0.00 0.09 0.41 -0.75 4.34 4.10 1pnmB1 ALA 474 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1pnmB1 GLU 475 H 0.01 0.03 -0.08 -0.55 8.60 8.01 1pnmB1 GLU 475 HA 0.06 0.26 0.92 -0.75 4.29 4.78 1pnmB1 GLU 475 HB2 0.08 -0.10 -0.01 -0.04 2.09 2.02 1pnmB1 GLU 475 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1pnmB1 GLU 475 HG2 0.16 0.40 -0.38 -0.04 2.34 2.48 1pnmB1 GLU 475 HG3 0.24 -0.10 -0.06 -0.04 2.34 2.39 1pnmB1 TYR 476 H 0.17 0.48 0.13 -0.55 8.29 8.52 1pnmB1 TYR 476 HA -0.18 0.01 0.09 -0.75 4.56 3.73 1pnmB1 TYR 476 HB2 -0.03 0.06 -0.50 -0.04 3.06 2.55 1pnmB1 TYR 476 HB3 0.14 -0.07 -0.09 -0.04 2.98 2.92 1pnmB1 TYR 476 HD2 -0.04 0.07 -0.16 -0.04 7.15 6.98 1pnmB1 TYR 476 HE2 0.08 0.02 -0.09 -0.04 6.85 6.83 1pnmB1 GLN 477 H -0.96 0.21 0.06 -0.55 8.47 7.23 1pnmB1 GLN 477 HA -0.04 0.22 0.61 -0.75 4.36 4.39 1pnmB1 GLN 477 HB2 -0.28 -0.03 0.01 -0.04 2.15 1.80 1pnmB1 GLN 477 HB3 -0.06 -0.01 -0.09 -0.04 2.02 1.81 1pnmB1 GLN 477 HG2 0.18 -0.01 -0.11 -0.04 2.40 2.42 1pnmB1 GLN 477 HG3 -0.05 0.09 -0.55 -0.04 2.39 1.84 1pnmB1 GLN 477 HE21 -0.54 0.43 0.13 -0.04 6.97 6.95 1pnmB1 GLN 477 HE22 -0.00 -0.10 -0.03 -0.04 7.69 7.51 1pnmB1 ASN 478 H 0.09 0.72 0.22 -0.55 8.53 9.01 1pnmB1 ASN 478 HA 0.23 0.01 0.64 -0.75 4.76 4.88 1pnmB1 ASN 478 HB2 0.47 -0.03 0.15 -0.04 2.88 3.43 1pnmB1 ASN 478 HB3 0.34 0.18 0.31 -0.04 2.79 3.58 1pnmB1 ASN 478 HD21 0.13 0.24 0.14 -0.04 7.03 7.50 1pnmB1 ASN 478 HD22 0.29 0.09 0.09 -0.04 7.74 8.17 1pnmB1 ARG 479 H 0.28 0.44 0.04 -0.55 8.46 8.67 1pnmB1 ARG 479 HA 0.02 0.09 0.64 -0.75 4.34 4.34 1pnmB1 ARG 479 HB2 -0.01 -0.10 0.01 -0.04 1.90 1.76 1pnmB1 ARG 479 HB3 0.05 0.02 -0.36 -0.04 1.80 1.48 1pnmB1 ARG 479 HG2 0.14 0.07 -0.23 -0.04 1.67 1.60 1pnmB1 ARG 479 HG3 0.28 0.27 -0.42 -0.04 1.67 1.76 1pnmB1 ARG 479 HD2 -0.10 -0.04 -0.18 -0.04 3.22 2.86 1pnmB1 ARG 479 HD3 -0.34 -0.01 -0.15 -0.04 3.22 2.69 1pnmB1 GLY 480 H -0.08 0.07 0.05 -0.55 8.43 7.92 1pnmB1 GLY 480 HA2 -0.15 0.09 0.08 -0.51 4.01 3.52 1pnmB1 GLY 480 HA3 -0.14 0.12 0.18 -0.51 4.01 3.66 1pnmB1 THR 481 H -0.24 0.57 0.46 -0.55 8.28 8.51 1pnmB1 THR 481 HA -0.41 0.08 0.41 -0.75 4.39 3.71 1pnmB1 THR 481 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 1pnmB1 THR 481 HG23 -0.05 -0.02 0.08 -0.04 1.22 1.19 1pnmB1 GLU 482 H -0.05 0.27 0.02 -0.55 8.60 8.29 1pnmB1 GLU 482 HA 0.14 0.19 0.61 -0.75 4.29 4.48 1pnmB1 GLU 482 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 1pnmB1 GLU 482 HB3 0.04 -0.08 0.01 -0.04 1.99 1.92 1pnmB1 GLU 482 HG2 -0.02 -0.09 -0.13 -0.04 2.34 2.06 1pnmB1 GLU 482 HG3 -0.19 -0.04 -0.06 -0.04 2.34 2.00 1pnmB1 ASN 483 H 0.11 0.26 0.20 -0.55 8.53 8.55 1pnmB1 ASN 483 HA -0.18 0.40 1.07 -0.75 4.76 5.29 1pnmB1 ASN 483 HB2 -0.05 -0.00 0.02 -0.04 2.88 2.81 1pnmB1 ASN 483 HB3 -0.42 -0.00 -0.01 -0.04 2.79 2.32 1pnmB1 ASN 483 HD21 -0.31 -0.17 -0.00 -0.04 7.03 6.51 1pnmB1 ASN 483 HD22 -0.46 0.12 -0.14 -0.04 7.74 7.21 1pnmB1 ASP 484 H -0.13 0.53 0.36 -0.55 8.40 8.62 1pnmB1 ASP 484 HA 0.18 0.29 1.02 -0.75 4.63 5.37 1pnmB1 ASP 484 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1pnmB1 ASP 484 HB3 0.00 -0.06 -0.09 -0.04 2.70 2.51 1pnmB1 MET 485 H 0.22 0.63 0.34 -0.55 8.47 9.11 1pnmB1 MET 485 HA 0.06 0.45 1.07 -0.75 4.52 5.34 1pnmB1 MET 485 HB2 0.49 0.03 -0.06 -0.04 2.15 2.57 1pnmB1 MET 485 HB3 0.31 -0.07 0.02 -0.04 2.03 2.24 1pnmB1 MET 485 HG2 0.25 -0.10 -0.37 -0.04 2.63 2.37 1pnmB1 MET 485 HG3 0.11 0.13 -0.05 -0.04 2.56 2.71 1pnmB1 MET 485 HE3 -0.52 -0.02 -0.17 -0.04 2.10 1.34 1pnmB1 ILE 486 H -0.03 0.58 0.33 -0.55 8.25 8.58 1pnmB1 ILE 486 HA -0.24 0.21 1.13 -0.75 4.18 4.52 1pnmB1 ILE 486 HB -0.21 -0.04 0.08 -0.04 1.89 1.67 1pnmB1 ILE 486 HG12 -0.30 -0.02 -0.14 -0.04 1.49 0.98 1pnmB1 ILE 486 HG13 -0.21 0.02 -0.20 -0.04 1.21 0.78 1pnmB1 ILE 486 HG23 -0.90 -0.01 -0.24 -0.04 0.93 -0.27 1pnmB1 ILE 486 HD13 -0.13 0.01 -0.14 -0.04 0.88 0.58 1pnmB1 VAL 487 H -0.24 0.91 0.34 -0.55 8.24 8.70 1pnmB1 VAL 487 HA -0.02 0.26 1.02 -0.75 4.13 4.64 1pnmB1 VAL 487 HB 0.07 -0.06 0.14 -0.04 2.12 2.24 1pnmB1 VAL 487 HG13 0.06 0.01 -0.17 -0.04 0.97 0.82 1pnmB1 VAL 487 HG23 0.24 -0.01 -0.14 -0.04 0.95 1.00 1pnmB1 PHE 488 H 0.09 0.60 0.25 -0.55 8.34 8.72 1pnmB1 PHE 488 HA -0.07 0.15 0.85 -0.75 4.62 4.80 1pnmB1 PHE 488 HB2 -0.04 -0.02 0.09 -0.04 3.15 3.14 1pnmB1 PHE 488 HB3 -0.03 0.08 0.02 -0.04 3.06 3.10 1pnmB1 PHE 488 HD2 -0.07 0.10 -0.15 -0.04 7.28 7.13 1pnmB1 PHE 488 HE2 -0.09 -0.00 -0.49 -0.04 7.38 6.76 1pnmB1 PHE 488 HZ -0.08 -0.06 -0.77 -0.04 7.32 6.37 1pnmB1 SER 489 H 0.15 0.86 0.35 -0.55 8.46 9.27 1pnmB1 SER 489 HA 0.07 0.09 0.42 -0.75 4.49 4.31 1pnmB1 SER 489 HB2 0.07 -0.07 0.20 -0.04 3.95 4.11 1pnmB1 SER 489 HB3 0.05 0.01 0.14 -0.04 3.93 4.09 1pnmB1 PRO 490 HA 0.04 0.22 0.48 -0.51 4.44 4.68 1pnmB1 PRO 490 HB2 0.04 -0.22 -0.07 -0.04 2.28 1.98 1pnmB1 PRO 490 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1pnmB1 PRO 490 HG2 0.01 0.16 -0.03 -0.04 2.03 2.14 1pnmB1 PRO 490 HG3 -0.01 -0.03 -0.14 -0.04 2.03 1.81 1pnmB1 PRO 490 HD2 0.02 0.11 0.02 -0.04 3.68 3.79 1pnmB1 PRO 490 HD3 -0.01 0.16 -0.29 -0.04 3.65 3.48 1pnmB1 THR 491 H 0.03 0.41 0.26 -0.55 8.28 8.43 1pnmB1 THR 491 HA 0.03 0.23 0.61 -0.75 4.39 4.51 1pnmB1 THR 491 HB 0.02 -0.00 0.12 -0.04 4.32 4.41 1pnmB1 THR 491 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1pnmB1 THR 492 H 0.03 0.02 -0.02 -0.55 8.28 7.76 1pnmB1 THR 492 HA 0.02 0.09 0.49 -0.75 4.39 4.24 1pnmB1 THR 492 HB 0.04 0.01 0.10 -0.04 4.32 4.42 1pnmB1 THR 492 HG23 0.02 -0.00 0.07 -0.04 1.22 1.27 1pnmB1 SER 493 H 0.03 0.29 -0.37 -0.55 8.46 7.86 1pnmB1 SER 493 HA 0.03 0.12 0.64 -0.75 4.49 4.52 1pnmB1 SER 493 HB2 0.04 0.06 -0.12 -0.04 3.95 3.88 1pnmB1 SER 493 HB3 0.02 0.13 -0.04 -0.04 3.93 4.00 1pnmB1 ASP 494 H 0.02 0.08 0.15 -0.55 8.40 8.11 1pnmB1 ASP 494 HA 0.02 0.18 0.59 -0.75 4.63 4.67 1pnmB1 ASP 494 HB2 0.02 0.01 0.09 -0.04 2.71 2.78 1pnmB1 ASP 494 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1pnmB1 ARG 495 H 0.02 -0.08 -0.02 -0.55 8.46 7.83 1pnmB1 ARG 495 HA 0.02 0.11 0.68 -0.75 4.34 4.40 1pnmB1 ARG 495 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 1pnmB1 ARG 495 HB3 -0.01 0.18 0.12 -0.04 1.80 2.04 1pnmB1 ARG 495 HG2 0.03 -0.00 0.08 -0.04 1.67 1.73 1pnmB1 ARG 495 HG3 0.02 -0.08 0.02 -0.04 1.67 1.59 1pnmB1 ARG 495 HD2 0.02 0.02 0.08 -0.04 3.22 3.30 1pnmB1 ARG 495 HD3 0.05 0.02 0.10 -0.04 3.22 3.36 1pnmB1 PRO 496 HA 0.05 0.16 0.61 -0.51 4.44 4.75 1pnmB1 PRO 496 HB2 0.11 0.05 0.08 -0.04 2.28 2.48 1pnmB1 PRO 496 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 1pnmB1 PRO 496 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 1pnmB1 PRO 496 HG3 0.06 0.04 0.14 -0.04 2.03 2.23 1pnmB1 PRO 496 HD2 0.03 0.03 0.31 -0.04 3.68 4.00 1pnmB1 PRO 496 HD3 0.03 0.25 0.33 -0.04 3.65 4.23 1pnmB1 VAL 497 H -0.03 0.17 -0.03 -0.55 8.24 7.80 1pnmB1 VAL 497 HA -0.27 0.28 0.75 -0.75 4.13 4.12 1pnmB1 VAL 497 HB -0.19 -0.08 -0.05 -0.04 2.12 1.77 1pnmB1 VAL 497 HG13 -1.16 -0.01 -0.21 -0.04 0.97 -0.45 1pnmB1 VAL 497 HG23 0.07 -0.03 -0.15 -0.04 0.95 0.80 1pnmB1 LEU 498 H -0.40 0.63 0.28 -0.55 8.37 8.33 1pnmB1 LEU 498 HA -0.50 0.09 0.74 -0.75 4.35 3.93 1pnmB1 LEU 498 HB2 -0.20 -0.01 0.10 -0.04 1.64 1.49 1pnmB1 LEU 498 HB3 -0.84 0.02 0.05 -0.04 1.64 0.84 1pnmB1 LEU 498 HG -0.11 0.01 -0.35 -0.04 1.64 1.16 1pnmB1 LEU 498 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 1pnmB1 LEU 498 HD23 -0.16 0.04 0.11 -0.04 0.89 0.83 1pnmB1 ALA 499 H -0.90 0.32 0.25 -0.55 8.40 7.51 1pnmB1 ALA 499 HA -0.35 0.38 0.97 -0.75 4.34 4.59 1pnmB1 ALA 499 HB3 -0.33 0.00 0.01 -0.04 1.41 1.05 1pnmB1 TRP 500 H 0.09 0.70 0.43 -0.55 7.97 8.64 1pnmB1 TRP 500 HA -0.28 0.21 0.74 -0.75 4.62 4.54 1pnmB1 TRP 500 HB2 -0.35 -0.05 -0.02 -0.04 3.23 2.77 1pnmB1 TRP 500 HB3 -0.36 0.05 -0.01 -0.04 3.23 2.86 1pnmB1 TRP 500 HD1 -0.32 -0.03 -0.52 -0.04 7.22 6.32 1pnmB1 TRP 500 HE1 -0.23 -0.01 -0.10 -0.04 10.20 9.83 1pnmB1 TRP 500 HE3 -0.22 0.12 -0.19 -0.04 7.59 7.26 1pnmB1 TRP 500 HZ2 -0.15 0.00 -0.08 -0.04 7.44 7.18 1pnmB1 TRP 500 HZ3 -0.16 -0.01 -0.26 -0.04 7.13 6.66 1pnmB1 TRP 500 HH2 -0.13 -0.02 -0.11 -0.04 7.19 6.90 1pnmB1 ASP 501 H 0.03 0.60 0.35 -0.55 8.40 8.84 1pnmB1 ASP 501 HA 0.16 0.50 0.80 -0.75 4.63 5.34 1pnmB1 ASP 501 HB2 0.05 0.03 0.10 -0.04 2.71 2.84 1pnmB1 ASP 501 HB3 0.02 0.02 -0.17 -0.04 2.70 2.53 1pnmB1 VAL 502 H 0.10 0.35 0.13 -0.55 8.24 8.28 1pnmB1 VAL 502 HA 0.08 -0.01 0.48 -0.75 4.13 3.92 1pnmB1 VAL 502 HB 0.17 0.10 -0.01 -0.04 2.12 2.34 1pnmB1 VAL 502 HG13 0.32 0.05 0.01 -0.04 0.97 1.30 1pnmB1 VAL 502 HG23 0.21 -0.01 -0.17 -0.04 0.95 0.94 1pnmB1 VAL 503 H 0.03 0.18 -0.07 -0.55 8.24 7.83 1pnmB1 VAL 503 HA 0.03 0.18 0.72 -0.75 4.13 4.30 1pnmB1 VAL 503 HB -0.04 -0.07 0.04 -0.04 2.12 2.00 1pnmB1 VAL 503 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1pnmB1 VAL 503 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.62 1pnmB1 ALA 504 H -0.02 0.31 0.02 -0.55 8.40 8.17 1pnmB1 ALA 504 HA -0.12 0.02 0.28 -0.75 4.34 3.76 1pnmB1 ALA 504 HB3 -0.20 0.05 -0.08 -0.04 1.41 1.14 1pnmB1 PRO 505 HA -0.33 -0.05 0.35 -0.51 4.44 3.90 1pnmB1 PRO 505 HB2 -0.35 0.30 0.21 -0.04 2.28 2.40 1pnmB1 PRO 505 HB3 -0.36 -0.03 0.17 -0.04 2.02 1.75 1pnmB1 PRO 505 HG2 -0.29 0.07 0.15 -0.04 2.03 1.91 1pnmB1 PRO 505 HG3 -0.60 0.02 0.06 -0.04 2.03 1.47 1pnmB1 PRO 505 HD2 -0.15 -0.13 0.32 -0.04 3.68 3.67 1pnmB1 PRO 505 HD3 -0.10 0.44 0.58 -0.04 3.65 4.52 1pnmB1 GLY 506 H -0.13 0.32 0.09 -0.55 8.43 8.16 1pnmB1 GLY 506 HA2 -0.04 0.05 0.50 -0.51 4.01 4.01 1pnmB1 GLY 506 HA3 -0.03 0.02 0.16 -0.51 4.01 3.65 1pnmB1 GLN 507 H -0.00 0.07 0.22 -0.55 8.47 8.22 1pnmB1 GLN 507 HA -0.10 0.08 0.47 -0.75 4.36 4.05 1pnmB1 GLN 507 HB2 -0.13 -0.01 0.15 -0.04 2.15 2.11 1pnmB1 GLN 507 HB3 -0.05 -0.06 0.18 -0.04 2.02 2.04 1pnmB1 GLN 507 HG2 -0.14 -0.02 0.00 -0.04 2.40 2.20 1pnmB1 GLN 507 HG3 -0.10 0.01 -0.20 -0.04 2.39 2.05 1pnmB1 GLN 507 HE21 -1.35 0.36 0.18 -0.04 6.97 6.11 1pnmB1 GLN 507 HE22 -0.66 -0.05 0.05 -0.04 7.69 6.99 1pnmB1 SER 508 H 0.09 0.37 -0.01 -0.55 8.46 8.36 1pnmB1 SER 508 HA 0.14 0.19 0.88 -0.75 4.49 4.95 1pnmB1 SER 508 HB2 0.16 0.05 -0.04 -0.04 3.95 4.08 1pnmB1 SER 508 HB3 0.20 -0.09 -0.17 -0.04 3.93 3.82 1pnmB1 GLY 509 H 0.17 0.17 0.15 -0.55 8.43 8.38 1pnmB1 GLY 509 HA2 0.15 0.21 0.73 -0.51 4.01 4.59 1pnmB1 GLY 509 HA3 0.13 0.11 0.34 -0.51 4.01 4.08 1pnmB1 PHE 510 H 0.32 -0.04 -0.10 -0.55 8.34 7.97 1pnmB1 PHE 510 HA 0.07 0.14 0.51 -0.75 4.62 4.58 1pnmB1 PHE 510 HB2 0.06 0.03 0.06 -0.04 3.15 3.26 1pnmB1 PHE 510 HB3 0.07 -0.09 0.07 -0.04 3.06 3.06 1pnmB1 PHE 510 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 1pnmB1 PHE 510 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 1pnmB1 PHE 510 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1pnmB1 ILE 511 H -0.50 0.27 0.16 -0.55 8.25 7.64 1pnmB1 ILE 511 HA -0.51 0.11 0.64 -0.75 4.18 3.66 1pnmB1 ILE 511 HB -0.22 0.00 0.07 -0.04 1.89 1.71 1pnmB1 ILE 511 HG12 -0.54 -0.03 -0.10 -0.04 1.49 0.78 1pnmB1 ILE 511 HG13 -0.24 0.03 -0.43 -0.04 1.21 0.52 1pnmB1 ILE 511 HG23 -0.23 0.04 -0.29 -0.04 0.93 0.41 1pnmB1 ILE 511 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 1pnmB1 ALA 512 H -0.53 0.85 0.15 -0.55 8.40 8.32 1pnmB1 ALA 512 HA -0.33 0.10 0.38 -0.75 4.34 3.73 1pnmB1 ALA 512 HB3 -0.02 -0.04 0.14 -0.04 1.41 1.45 1pnmB1 PRO 513 HA -0.04 0.16 0.41 -0.51 4.44 4.46 1pnmB1 PRO 513 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1pnmB1 PRO 513 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 1pnmB1 PRO 513 HG2 0.05 0.04 0.09 -0.04 2.03 2.18 1pnmB1 PRO 513 HG3 0.06 0.08 0.10 -0.04 2.03 2.24 1pnmB1 PRO 513 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 1pnmB1 PRO 513 HD3 0.14 0.14 0.25 -0.04 3.65 4.14 1pnmB1 ASP 514 H -0.04 0.04 -0.21 -0.55 8.40 7.65 1pnmB1 ASP 514 HA -0.03 0.15 0.54 -0.75 4.63 4.54 1pnmB1 ASP 514 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1pnmB1 ASP 514 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.69 1pnmB1 GLY 515 H -0.10 0.40 -0.39 -0.55 8.43 7.79 1pnmB1 GLY 515 HA2 -0.12 0.07 0.15 -0.51 4.01 3.60 1pnmB1 GLY 515 HA3 -0.08 0.16 0.67 -0.51 4.01 4.25 1pnmB1 THR 516 H -0.12 -0.06 -0.11 -0.55 8.28 7.44 1pnmB1 THR 516 HA -0.11 0.17 0.75 -0.75 4.39 4.45 1pnmB1 THR 516 HB -0.06 -0.10 0.07 -0.04 4.32 4.19 1pnmB1 THR 516 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 1pnmB1 VAL 517 H -0.18 0.25 0.22 -0.55 8.24 7.98 1pnmB1 VAL 517 HA -0.38 0.13 0.64 -0.75 4.13 3.76 1pnmB1 VAL 517 HB -0.23 -0.02 0.18 -0.04 2.12 2.01 1pnmB1 VAL 517 HG13 -0.31 0.00 -0.10 -0.04 0.97 0.53 1pnmB1 VAL 517 HG23 -0.64 0.03 -0.01 -0.04 0.95 0.29 1pnmB1 ASP 518 H -0.10 0.67 0.29 -0.55 8.40 8.71 1pnmB1 ASP 518 HA 0.08 0.04 0.39 -0.75 4.63 4.38 1pnmB1 ASP 518 HB2 0.26 0.11 0.12 -0.04 2.71 3.16 1pnmB1 ASP 518 HB3 0.21 -0.02 -0.05 -0.04 2.70 2.79 1pnmB1 LYS 519 H -0.01 0.15 0.18 -0.55 8.42 8.18 1pnmB1 LYS 519 HA -0.08 0.16 0.44 -0.75 4.32 4.08 1pnmB1 LYS 519 HB2 -0.12 0.07 0.13 -0.04 1.87 1.91 1pnmB1 LYS 519 HB3 -0.14 -0.04 0.18 -0.04 1.79 1.75 1pnmB1 LYS 519 HG2 -1.24 -0.04 -0.21 -0.04 1.46 -0.07 1pnmB1 LYS 519 HG3 -0.40 0.03 -0.05 -0.04 1.46 1.00 1pnmB1 LYS 519 HD2 -0.13 0.03 -0.01 -0.04 1.69 1.54 1pnmB1 LYS 519 HD3 -0.10 0.03 0.02 -0.04 1.68 1.59 1pnmB1 LYS 519 HE2 -0.05 -0.04 0.04 -0.04 2.99 2.90 1pnmB1 LYS 519 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1pnmB1 HIS 520 H 0.00 0.05 -0.20 -0.55 8.41 7.72 1pnmB1 HIS 520 HA 0.05 0.19 0.85 -0.75 4.63 4.97 1pnmB1 HIS 520 HB2 0.06 0.01 0.11 -0.04 3.26 3.39 1pnmB1 HIS 520 HB3 0.03 -0.10 0.27 -0.04 3.20 3.35 1pnmB1 HIS 520 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.95 1pnmB1 HIS 520 HE1 0.04 0.07 -0.01 -0.04 7.75 7.81 1pnmB1 TYR 521 H 0.19 0.42 -0.36 -0.55 8.29 7.99 1pnmB1 TYR 521 HA 0.04 0.50 0.52 -0.75 4.56 4.87 1pnmB1 TYR 521 HB2 0.02 -0.10 0.03 -0.04 3.06 2.96 1pnmB1 TYR 521 HB3 -0.01 0.06 0.02 -0.04 2.98 3.02 1pnmB1 TYR 521 HD2 -0.00 -0.06 -0.21 -0.04 7.15 6.83 1pnmB1 TYR 521 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.79 1pnmB1 GLU 522 H 0.11 0.07 -0.15 -0.55 8.60 8.08 1pnmB1 GLU 522 HA -0.11 0.21 0.32 -0.75 4.29 3.96 1pnmB1 GLU 522 HB2 -0.05 -0.04 0.21 -0.04 2.09 2.17 1pnmB1 GLU 522 HB3 -0.06 0.16 -0.19 -0.04 1.99 1.85 1pnmB1 GLU 522 HG2 0.21 -0.03 -0.10 -0.04 2.34 2.37 1pnmB1 GLU 522 HG3 0.06 0.00 -0.07 -0.04 2.34 2.29 1pnmB1 ASP 523 H 0.05 0.11 -0.02 -0.55 8.40 8.00 1pnmB1 ASP 523 HA 0.03 0.15 0.59 -0.75 4.63 4.65 1pnmB1 ASP 523 HB2 0.08 0.03 0.22 -0.04 2.71 3.00 1pnmB1 ASP 523 HB3 0.07 0.11 0.16 -0.04 2.70 2.99 1pnmB1 GLN 524 H -0.02 0.53 -0.08 -0.55 8.47 8.36 1pnmB1 GLN 524 HA 0.03 0.16 0.91 -0.75 4.36 4.70 1pnmB1 GLN 524 HB2 -0.02 0.25 -0.16 -0.04 2.15 2.18 1pnmB1 GLN 524 HB3 0.03 -0.12 -0.12 -0.04 2.02 1.77 1pnmB1 GLN 524 HG2 0.02 0.05 -0.04 -0.04 2.40 2.39 1pnmB1 GLN 524 HG3 0.01 -0.08 -0.19 -0.04 2.39 2.09 1pnmB1 GLN 524 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.85 1pnmB1 GLN 524 HE22 -0.03 -0.10 0.02 -0.04 7.69 7.53 1pnmB1 LEU 525 H -0.05 0.28 -0.07 -0.55 8.37 7.99 1pnmB1 LEU 525 HA -0.09 0.07 0.47 -0.75 4.35 4.05 1pnmB1 LEU 525 HB2 -0.18 0.02 0.20 -0.04 1.64 1.65 1pnmB1 LEU 525 HB3 -0.07 0.07 0.17 -0.04 1.64 1.77 1pnmB1 LEU 525 HG -0.09 0.00 -0.08 -0.04 1.64 1.43 1pnmB1 LEU 525 HD13 -0.58 -0.01 0.01 -0.04 0.93 0.31 1pnmB1 LEU 525 HD23 -0.14 0.01 0.04 -0.04 0.89 0.77 1pnmB1 LYS 526 H 0.01 0.16 -0.09 -0.55 8.42 7.94 1pnmB1 LYS 526 HA 0.03 0.13 0.38 -0.75 4.32 4.10 1pnmB1 LYS 526 HB2 0.02 0.00 0.07 -0.04 1.87 1.92 1pnmB1 LYS 526 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 1pnmB1 LYS 526 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1pnmB1 LYS 526 HG3 0.02 0.03 0.02 -0.04 1.46 1.48 1pnmB1 LYS 526 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1pnmB1 LYS 526 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 1pnmB1 LYS 526 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1pnmB1 LYS 526 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1pnmB1 MET 527 H 0.04 0.06 -0.37 -0.55 8.47 7.65 1pnmB1 MET 527 HA 0.04 0.02 0.28 -0.75 4.52 4.11 1pnmB1 MET 527 HB2 0.04 0.00 -0.00 -0.04 2.15 2.15 1pnmB1 MET 527 HB3 0.06 0.07 -0.01 -0.04 2.03 2.11 1pnmB1 MET 527 HG2 0.09 0.13 -0.47 -0.04 2.63 2.35 1pnmB1 MET 527 HG3 0.04 -0.15 -0.29 -0.04 2.56 2.12 1pnmB1 MET 527 HE3 0.02 -0.00 -0.12 -0.04 2.10 1.95 1pnmB1 TYR 528 H 0.17 0.33 -0.33 -0.55 8.29 7.90 1pnmB1 TYR 528 HA 0.03 0.05 0.31 -0.75 4.56 4.20 1pnmB1 TYR 528 HB2 0.05 -0.02 0.07 -0.04 3.06 3.12 1pnmB1 TYR 528 HB3 0.05 0.06 0.12 -0.04 2.98 3.17 1pnmB1 TYR 528 HD2 0.13 -0.06 -0.11 -0.04 7.15 7.07 1pnmB1 TYR 528 HE2 -0.01 -0.00 -0.16 -0.04 6.85 6.64 1pnmB1 GLU 529 H 0.12 0.34 -0.09 -0.55 8.60 8.43 1pnmB1 GLU 529 HA -0.22 0.05 0.36 -0.75 4.29 3.72 1pnmB1 GLU 529 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 1pnmB1 GLU 529 HB3 0.02 0.09 0.18 -0.04 1.99 2.24 1pnmB1 GLU 529 HG2 -0.00 0.02 -0.16 -0.04 2.34 2.15 1pnmB1 GLU 529 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.17 1pnmB1 ASN 530 H -0.05 0.40 -0.22 -0.55 8.53 8.12 1pnmB1 ASN 530 HA 0.01 0.23 0.91 -0.75 4.76 5.16 1pnmB1 ASN 530 HB2 0.08 -0.03 0.18 -0.04 2.88 3.07 1pnmB1 ASN 530 HB3 0.05 -0.02 0.05 -0.04 2.79 2.83 1pnmB1 ASN 530 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.89 1pnmB1 ASN 530 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1pnmB1 PHE 531 H -0.40 0.52 -0.37 -0.55 8.34 7.54 1pnmB1 PHE 531 HA 0.06 0.07 0.27 -0.75 4.62 4.27 1pnmB1 PHE 531 HB2 0.07 0.14 -0.12 -0.04 3.15 3.19 1pnmB1 PHE 531 HB3 0.17 -0.09 0.14 -0.04 3.06 3.23 1pnmB1 PHE 531 HD2 -0.10 -0.03 -0.18 -0.04 7.28 6.93 1pnmB1 PHE 531 HE2 -0.10 -0.01 -0.12 -0.04 7.38 7.11 1pnmB1 PHE 531 HZ -0.08 0.00 -0.05 -0.04 7.32 7.15 1pnmB1 GLY 532 H 0.08 0.47 -0.18 -0.55 8.43 8.25 1pnmB1 GLY 532 HA2 0.00 0.05 0.41 -0.51 4.01 3.96 1pnmB1 GLY 532 HA3 0.03 -0.08 0.22 -0.51 4.01 3.67 1pnmB1 ARG 533 H -0.11 0.20 0.14 -0.55 8.46 8.14 1pnmB1 ARG 533 HA -0.00 0.11 0.50 -0.75 4.34 4.19 1pnmB1 ARG 533 HB2 -0.25 -0.03 -0.02 -0.04 1.90 1.56 1pnmB1 ARG 533 HB3 -0.52 0.18 -0.21 -0.04 1.80 1.21 1pnmB1 ARG 533 HG2 -0.89 0.00 -0.21 -0.04 1.67 0.53 1pnmB1 ARG 533 HG3 -0.73 -0.05 -0.15 -0.04 1.67 0.69 1pnmB1 ARG 533 HD2 -1.86 -0.07 -0.17 -0.04 3.22 1.09 1pnmB1 ARG 533 HD3 -2.60 0.05 -0.20 -0.04 3.22 0.43 1pnmB1 LYS 534 H 0.01 0.66 0.35 -0.55 8.42 8.89 1pnmB1 LYS 534 HA -0.00 0.10 0.87 -0.75 4.32 4.53 1pnmB1 LYS 534 HB2 -0.04 0.01 0.10 -0.04 1.87 1.89 1pnmB1 LYS 534 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 1pnmB1 LYS 534 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.28 1pnmB1 LYS 534 HG3 -0.17 0.21 -0.31 -0.04 1.46 1.15 1pnmB1 LYS 534 HD2 -0.06 0.00 -0.04 -0.04 1.69 1.55 1pnmB1 LYS 534 HD3 -0.04 -0.09 -0.09 -0.04 1.68 1.42 1pnmB1 LYS 534 HE2 -0.12 -0.05 -0.22 -0.04 2.99 2.56 1pnmB1 LYS 534 HE3 -0.14 0.07 -0.09 -0.04 2.99 2.79 1pnmB1 SER 535 H -0.23 0.11 0.18 -0.55 8.46 7.97 1pnmB1 SER 535 HA -0.93 0.17 0.61 -0.75 4.49 3.59 1pnmB1 SER 535 HB2 -0.82 -0.03 0.14 -0.04 3.95 3.20 1pnmB1 SER 535 HB3 -2.14 0.04 -0.07 -0.04 3.93 1.72 1pnmB1 LEU 536 H -0.88 0.62 0.27 -0.55 8.37 7.83 1pnmB1 LEU 536 HA -0.51 0.12 0.68 -0.75 4.35 3.89 1pnmB1 LEU 536 HB2 -0.34 -0.06 -0.12 -0.04 1.64 1.08 1pnmB1 LEU 536 HB3 -0.22 0.02 -0.17 -0.04 1.64 1.24 1pnmB1 LEU 536 HG -0.20 -0.00 -0.30 -0.04 1.64 1.09 1pnmB1 LEU 536 HD13 -0.09 -0.00 -0.23 -0.04 0.93 0.57 1pnmB1 LEU 536 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.62 1pnmB1 TRP 537 H -0.27 0.20 0.07 -0.55 7.97 7.42 1pnmB1 TRP 537 HA -0.13 0.13 0.82 -0.75 4.62 4.68 1pnmB1 TRP 537 HB2 -0.06 0.05 -0.09 -0.04 3.23 3.09 1pnmB1 TRP 537 HB3 -0.07 -0.11 -0.16 -0.04 3.23 2.85 1pnmB1 TRP 537 HD1 -0.09 0.01 -0.09 -0.04 7.22 7.02 1pnmB1 TRP 537 HE1 -0.29 0.04 -0.05 -0.04 10.20 9.86 1pnmB1 TRP 537 HE3 -0.18 -0.07 -0.00 -0.04 7.59 7.30 1pnmB1 TRP 537 HZ2 -0.65 0.02 -0.03 -0.04 7.44 6.74 1pnmB1 TRP 537 HZ3 -0.20 -0.02 0.00 -0.04 7.13 6.87 1pnmB1 TRP 537 HH2 -0.25 0.00 -0.01 -0.04 7.19 6.88 1pnmB1 LEU 538 H 0.21 -0.01 0.12 -0.55 8.37 8.14 1pnmB1 LEU 538 HA 0.16 0.28 0.84 -0.75 4.35 4.87 1pnmB1 LEU 538 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 1pnmB1 LEU 538 HB3 0.11 -0.11 0.06 -0.04 1.64 1.66 1pnmB1 LEU 538 HG 0.12 -0.03 -0.39 -0.04 1.64 1.29 1pnmB1 LEU 538 HD13 -0.02 0.08 -0.30 -0.04 0.93 0.65 1pnmB1 LEU 538 HD23 0.11 0.00 -0.19 -0.04 0.89 0.78 1pnmB1 THR 539 H 0.09 0.03 0.14 -0.55 8.28 8.00 1pnmB1 THR 539 HA 0.00 0.19 0.52 -0.75 4.39 4.34 1pnmB1 THR 539 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1pnmB1 THR 539 HG23 0.05 0.05 0.10 -0.04 1.22 1.38 1pnmB1 LYS 540 H -0.05 0.20 0.18 -0.55 8.42 8.19 1pnmB1 LYS 540 HA -0.12 0.16 0.33 -0.75 4.32 3.93 1pnmB1 LYS 540 HB2 -0.05 -0.03 0.14 -0.04 1.87 1.89 1pnmB1 LYS 540 HB3 -0.06 0.06 0.06 -0.04 1.79 1.81 1pnmB1 LYS 540 HG2 -0.12 0.08 0.08 -0.04 1.46 1.45 1pnmB1 LYS 540 HG3 -0.04 -0.01 0.13 -0.04 1.46 1.50 1pnmB1 LYS 540 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.65 1pnmB1 LYS 540 HD3 -0.04 0.04 0.03 -0.04 1.68 1.67 1pnmB1 LYS 540 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1pnmB1 LYS 540 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 1pnmB1 GLN 541 H -0.05 0.09 -0.06 -0.55 8.47 7.90 1pnmB1 GLN 541 HA -0.09 0.10 0.44 -0.75 4.36 4.06 1pnmB1 GLN 541 HB2 -0.05 0.05 0.09 -0.04 2.15 2.20 1pnmB1 GLN 541 HB3 -0.05 -0.05 0.10 -0.04 2.02 1.99 1pnmB1 GLN 541 HG2 -0.09 0.03 -0.23 -0.04 2.40 2.06 1pnmB1 GLN 541 HG3 -0.07 0.04 0.01 -0.04 2.39 2.33 1pnmB1 GLN 541 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1pnmB1 GLN 541 HE22 -0.06 0.02 -0.03 -0.04 7.69 7.58 1pnmB1 ASP 542 H -0.08 0.06 -0.31 -0.55 8.40 7.52 1pnmB1 ASP 542 HA -0.31 0.10 0.38 -0.75 4.63 4.05 1pnmB1 ASP 542 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1pnmB1 ASP 542 HB3 -0.54 0.06 -0.02 -0.04 2.70 2.17 1pnmB1 VAL 543 H -0.10 0.49 -0.18 -0.55 8.24 7.90 1pnmB1 VAL 543 HA -0.09 0.03 0.29 -0.75 4.13 3.61 1pnmB1 VAL 543 HB -0.09 0.02 0.04 -0.04 2.12 2.05 1pnmB1 VAL 543 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 1pnmB1 VAL 543 HG23 0.03 0.05 -0.23 -0.04 0.95 0.77 1pnmB1 GLU 544 H -0.11 0.74 -0.09 -0.55 8.60 8.59 1pnmB1 GLU 544 HA -0.08 0.01 0.40 -0.75 4.29 3.87 1pnmB1 GLU 544 HB2 -0.10 0.03 0.17 -0.04 2.09 2.14 1pnmB1 GLU 544 HB3 -0.09 -0.02 -0.02 -0.04 1.99 1.82 1pnmB1 GLU 544 HG2 -0.07 0.12 -0.02 -0.04 2.34 2.33 1pnmB1 GLU 544 HG3 -0.06 -0.06 -0.03 -0.04 2.34 2.15 1pnmB1 ALA 545 H -0.21 0.58 -0.08 -0.55 8.40 8.15 1pnmB1 ALA 545 HA -0.26 -0.02 0.36 -0.75 4.34 3.67 1pnmB1 ALA 545 HB3 -0.41 -0.01 0.10 -0.04 1.41 1.05 1pnmB1 HIS 546 H -0.27 0.35 -0.39 -0.55 8.41 7.55 1pnmB1 HIS 546 HA -0.14 0.14 0.84 -0.75 4.63 4.71 1pnmB1 HIS 546 HB2 -0.55 0.03 0.03 -0.04 3.26 2.73 1pnmB1 HIS 546 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.19 1pnmB1 HIS 546 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 1pnmB1 HIS 546 HE1 -0.85 -0.09 -0.03 -0.04 7.75 6.74 1pnmB1 LYS 547 H -0.09 0.29 -0.17 -0.55 8.42 7.89 1pnmB1 LYS 547 HA 0.01 -0.05 0.43 -0.75 4.32 3.95 1pnmB1 LYS 547 HB2 -0.04 0.06 0.18 -0.04 1.87 2.03 1pnmB1 LYS 547 HB3 -0.04 0.05 0.06 -0.04 1.79 1.81 1pnmB1 LYS 547 HG2 0.00 -0.24 -0.17 -0.04 1.46 1.01 1pnmB1 LYS 547 HG3 -0.00 0.07 0.02 -0.04 1.46 1.50 1pnmB1 LYS 547 HD2 -0.01 -0.02 -0.22 -0.04 1.69 1.40 1pnmB1 LYS 547 HD3 -0.01 -0.06 -0.26 -0.04 1.68 1.31 1pnmB1 LYS 547 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 1pnmB1 LYS 547 HE3 -0.04 0.06 -0.03 -0.04 2.99 2.94 1pnmB1 GLU 548 H 0.03 0.02 0.28 -0.55 8.60 8.39 1pnmB1 GLU 548 HA 0.03 0.27 0.96 -0.75 4.29 4.79 1pnmB1 GLU 548 HB2 0.07 -0.01 0.16 -0.04 2.09 2.27 1pnmB1 GLU 548 HB3 0.08 0.10 0.01 -0.04 1.99 2.13 1pnmB1 GLU 548 HG2 0.09 -0.00 0.03 -0.04 2.34 2.42 1pnmB1 GLU 548 HG3 0.09 -0.01 -0.20 -0.04 2.34 2.17 1pnmB1 SER 549 H 0.02 0.10 0.22 -0.55 8.46 8.26 1pnmB1 SER 549 HA 0.02 0.10 0.45 -0.75 4.49 4.30 1pnmB1 SER 549 HB2 0.02 0.00 0.11 -0.04 3.95 4.05 1pnmB1 SER 549 HB3 0.04 0.19 -0.11 -0.04 3.93 4.01 1pnmB1 GLN 550 H 0.01 0.27 0.17 -0.55 8.47 8.37 1pnmB1 GLN 550 HA 0.01 0.13 0.74 -0.75 4.36 4.48 1pnmB1 GLN 550 HB2 0.00 0.03 -0.15 -0.04 2.15 1.99 1pnmB1 GLN 550 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 1pnmB1 GLN 550 HG2 0.00 -0.03 -0.26 -0.04 2.40 2.07 1pnmB1 GLN 550 HG3 0.00 0.03 0.05 -0.04 2.39 2.44 1pnmB1 GLN 550 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.87 1pnmB1 GLN 550 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.49 1pnmB1 GLU 551 H 0.00 0.31 0.11 -0.55 8.60 8.48 1pnmB1 GLU 551 HA 0.00 0.15 0.81 -0.75 4.29 4.50 1pnmB1 GLU 551 HB2 0.00 0.01 -0.11 -0.04 2.09 1.95 1pnmB1 GLU 551 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 1pnmB1 GLU 551 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.06 1pnmB1 GLU 551 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1pnmB1 VAL 552 H -0.00 0.22 0.11 -0.55 8.24 8.02 1pnmB1 VAL 552 HA -0.07 0.14 0.83 -0.75 4.13 4.28 1pnmB1 VAL 552 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1pnmB1 VAL 552 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.71 1pnmB1 VAL 552 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 1pnmB1 LEU 553 H -0.16 0.24 0.16 -0.55 8.37 8.06 1pnmB1 LEU 553 HA -0.06 0.15 0.82 -0.75 4.35 4.50 1pnmB1 LEU 553 HB2 -0.08 0.01 0.02 -0.04 1.64 1.55 1pnmB1 LEU 553 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.54 1pnmB1 LEU 553 HG -0.04 -0.04 -0.30 -0.04 1.64 1.22 1pnmB1 LEU 553 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1pnmB1 LEU 553 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 1pnmB1 HIS 554 H 0.02 0.27 0.04 -0.55 8.41 8.19 1pnmB1 HIS 554 HA 0.01 0.16 0.81 -0.75 4.63 4.85 1pnmB1 HIS 554 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 1pnmB1 HIS 554 HB3 0.00 0.01 0.04 -0.04 3.20 3.22 1pnmB1 HIS 554 HD2 0.01 0.00 0.03 -0.04 6.97 6.96 1pnmB1 HIS 554 HE1 0.00 -0.01 -0.13 -0.04 7.75 7.57 1pnmB1 VAL 555 H 0.02 0.30 0.09 -0.55 8.24 8.11 1pnmB1 VAL 555 HA 0.03 0.18 0.87 -0.75 4.13 4.47 1pnmB1 VAL 555 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 1pnmB1 VAL 555 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1pnmB1 VAL 555 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 1pnmB1 GLN 556 H 0.02 0.26 0.14 -0.55 8.47 8.35 1pnmB1 GLN 556 HA 0.02 0.20 0.91 -0.75 4.36 4.73 1pnmB1 GLN 556 HB2 0.02 -0.04 -0.05 -0.04 2.15 2.04 1pnmB1 GLN 556 HB3 0.02 0.11 0.01 -0.04 2.02 2.11 1pnmB1 GLN 556 HG2 0.03 0.10 0.10 -0.04 2.40 2.58 1pnmB1 GLN 556 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 1pnmB1 GLN 556 HE21 0.02 -0.01 0.05 -0.04 6.97 6.98 1pnmB1 GLN 556 HE22 0.02 0.02 0.07 -0.04 7.69 7.77 1pnmB1 ARG 557 H 0.01 0.13 0.03 -0.55 8.46 8.08 1pnmB1 ARG 557 HA 0.01 0.14 0.30 -0.75 4.34 4.04 1pnmB1 ARG 557 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 1pnmB1 ARG 557 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 1pnmB1 ARG 557 HG2 0.00 0.01 0.03 -0.04 1.67 1.68 1pnmB1 ARG 557 HG3 0.00 0.02 0.02 -0.04 1.67 1.68 1pnmB1 ARG 557 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1pnmB1 ARG 557 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19