REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mms_1_B DATA FIRST_RESID 71 DATA SEQUENCE KTPPASFLLK KAAGIEKGSS EPKRKIVGKV TRKQIEEIAK TKMPDLNANS DATA SEQUENCE LEAAMKIIEG TAKSMGIEVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 71 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 71 K C 0.000 176.590 176.600 -0.017 0.000 0.000 71 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 71 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 72 T N 1.993 116.543 114.554 -0.006 0.000 2.910 72 T HA 0.298 4.648 4.350 0.000 0.000 0.293 72 T C -2.397 172.302 174.700 -0.002 0.000 1.015 72 T CA -1.313 60.790 62.100 0.005 0.000 1.094 72 T CB 0.453 69.334 68.868 0.022 0.000 0.968 72 T HN 0.208 8.448 8.240 -0.000 0.000 0.521 73 P HA 0.178 4.598 4.420 -0.000 0.000 0.269 73 P C -2.441 174.893 177.300 0.057 0.000 1.211 73 P CA -1.109 61.972 63.100 -0.030 0.000 0.781 73 P CB -0.691 31.037 31.700 0.046 0.000 0.877 74 P HA -0.024 4.396 4.420 -0.000 0.000 0.269 74 P C 0.421 177.803 177.300 0.138 0.000 1.217 74 P CA 0.183 63.335 63.100 0.085 0.000 0.783 74 P CB 0.266 32.013 31.700 0.079 0.000 0.898 75 A N 1.966 124.838 122.820 0.087 0.000 1.877 75 A HA -0.195 4.125 4.320 0.000 0.000 0.216 75 A C 2.263 179.893 177.584 0.077 0.000 1.186 75 A CA 2.401 54.481 52.037 0.072 0.000 0.620 75 A CB -1.886 17.140 19.000 0.043 0.000 0.822 75 A HN 0.630 8.780 8.150 -0.000 0.000 0.443 76 S N -0.978 114.770 115.700 0.080 0.000 2.383 76 S HA -0.227 4.243 4.470 0.000 0.000 0.229 76 S C 1.850 176.503 174.600 0.089 0.000 1.030 76 S CA 1.640 59.881 58.200 0.068 0.000 1.002 76 S CB -0.779 62.461 63.200 0.067 0.000 0.829 76 S HN 0.591 8.901 8.310 -0.000 0.000 0.467 77 F N 2.528 122.478 119.950 -0.000 0.000 2.075 77 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 77 F C 2.035 177.835 175.800 -0.000 0.000 1.113 77 F CA 1.425 59.425 58.000 -0.000 0.000 1.218 77 F CB -0.527 38.473 39.000 -0.000 0.000 0.984 77 F HN 0.151 8.451 8.300 -0.000 0.000 0.472 78 L N -0.103 121.149 121.223 0.049 0.000 2.079 78 L HA -0.264 4.076 4.340 0.000 0.000 0.210 78 L C 2.537 179.334 176.870 -0.122 0.000 1.081 78 L CA 1.191 55.993 54.840 -0.064 0.000 0.752 78 L CB -0.829 41.269 42.059 0.064 0.000 0.896 78 L HN 0.288 8.518 8.230 -0.000 0.000 0.433 79 L N -0.424 120.758 121.223 -0.068 0.000 2.005 79 L HA -0.232 4.108 4.340 0.000 0.000 0.207 79 L C 2.685 179.493 176.870 -0.103 0.000 1.072 79 L CA 1.412 56.215 54.840 -0.063 0.000 0.744 79 L CB -0.433 41.611 42.059 -0.026 0.000 0.895 79 L HN 0.188 8.418 8.230 -0.000 0.000 0.433 80 K N -0.088 120.232 120.400 -0.133 0.000 2.044 80 K HA -0.245 4.075 4.320 0.000 0.000 0.210 80 K C 2.254 178.739 176.600 -0.191 0.000 1.049 80 K CA 1.569 57.768 56.287 -0.147 0.000 0.927 80 K CB -0.083 32.320 32.500 -0.162 0.000 0.713 80 K HN 0.146 8.396 8.250 -0.000 0.000 0.443 81 K N 0.075 120.290 120.400 -0.309 0.000 2.026 81 K HA -0.139 4.181 4.320 0.000 0.000 0.208 81 K C 2.177 178.684 176.600 -0.154 0.000 1.048 81 K CA 1.356 57.476 56.287 -0.278 0.000 0.929 81 K CB -0.182 32.082 32.500 -0.393 0.000 0.713 81 K HN 0.160 8.410 8.250 -0.000 0.000 0.439 82 A N 1.086 123.830 122.820 -0.127 0.000 1.908 82 A HA -0.135 4.185 4.320 0.000 0.000 0.218 82 A C 2.226 179.773 177.584 -0.062 0.000 1.181 82 A CA 2.040 54.031 52.037 -0.077 0.000 0.627 82 A CB -0.526 18.439 19.000 -0.058 0.000 0.818 82 A HN 0.399 8.549 8.150 -0.000 0.000 0.445 83 A N -1.852 120.928 122.820 -0.066 0.000 2.119 83 A HA 0.377 4.697 4.320 0.000 0.000 0.216 83 A C 1.872 179.427 177.584 -0.049 0.000 1.152 83 A CA 1.327 53.334 52.037 -0.049 0.000 0.708 83 A CB -0.980 17.993 19.000 -0.045 0.000 0.805 83 A HN 1.985 10.135 8.150 -0.000 0.000 0.460 84 G N -0.382 108.379 108.800 -0.064 0.000 2.160 84 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 84 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 84 G C 0.161 175.031 174.900 -0.049 0.000 1.022 84 G CA 0.497 45.564 45.100 -0.056 0.000 0.741 84 G HN 1.355 9.645 8.290 -0.000 0.000 0.508 85 I N -4.020 116.515 120.570 -0.058 0.000 3.133 85 I HA 0.871 5.041 4.170 0.000 0.000 0.311 85 I C 0.911 176.998 176.117 -0.050 0.000 1.072 85 I CA -0.674 60.600 61.300 -0.044 0.000 1.015 85 I CB 1.744 39.723 38.000 -0.035 0.000 1.233 85 I HN 0.138 8.348 8.210 -0.000 0.000 0.473 86 E N 1.010 121.192 120.200 -0.030 0.000 2.490 86 E HA 0.341 4.691 4.350 0.000 0.000 0.209 86 E C -0.274 176.323 176.600 -0.005 0.000 0.971 86 E CA -0.316 56.072 56.400 -0.019 0.000 0.988 86 E CB 0.652 30.349 29.700 -0.006 0.000 1.029 86 E HN 0.613 8.973 8.360 -0.000 0.000 0.496 87 K N 0.138 120.533 120.400 -0.007 0.000 2.508 87 K HA 0.498 4.818 4.320 0.000 0.000 0.260 87 K C -0.427 176.171 176.600 -0.003 0.000 0.949 87 K CA -0.735 55.553 56.287 0.002 0.000 0.834 87 K CB 2.113 34.617 32.500 0.005 0.000 1.365 87 K HN 0.125 8.375 8.250 -0.000 0.000 0.437 88 G N 0.214 109.016 108.800 0.003 0.000 2.580 88 G HA2 0.159 4.119 3.960 0.000 0.000 0.278 88 G HA3 0.159 4.119 3.960 0.000 0.000 0.278 88 G C -0.268 174.633 174.900 0.001 0.000 1.212 88 G CA -0.330 44.770 45.100 0.001 0.000 0.939 88 G HN 0.403 8.693 8.290 -0.000 0.000 0.513 89 S N -1.354 114.345 115.700 -0.000 0.000 2.572 89 S HA 0.146 4.616 4.470 0.000 0.000 0.279 89 S C 1.772 176.374 174.600 0.002 0.000 1.341 89 S CA 0.331 58.531 58.200 -0.000 0.000 1.043 89 S CB 0.850 64.050 63.200 -0.001 0.000 0.887 89 S HN 1.082 9.392 8.310 -0.000 0.000 0.516 90 S N 2.268 117.970 115.700 0.002 0.000 2.527 90 S HA 0.212 4.682 4.470 0.000 0.000 0.222 90 S C 0.370 174.971 174.600 0.003 0.000 0.985 90 S CA 0.054 58.256 58.200 0.003 0.000 0.921 90 S CB -0.228 62.974 63.200 0.003 0.000 0.772 90 S HN 0.804 9.114 8.310 -0.000 0.000 0.529 91 E N 1.955 122.156 120.200 0.002 0.000 3.117 91 E HA 0.344 4.694 4.350 0.000 0.000 0.262 91 E C -2.975 173.625 176.600 0.001 0.000 1.202 91 E CA -2.354 54.047 56.400 0.002 0.000 0.853 91 E CB 1.415 31.115 29.700 0.001 0.000 1.426 91 E HN 0.263 8.623 8.360 -0.000 0.000 0.387 92 P HA -0.059 4.361 4.420 -0.000 0.000 0.266 92 P C 0.218 177.519 177.300 0.001 0.000 1.193 92 P CA 0.270 63.371 63.100 0.001 0.000 0.770 92 P CB 0.660 32.361 31.700 0.002 0.000 0.836 93 K N 1.058 121.458 120.400 -0.000 0.000 4.998 93 K HA -0.264 4.056 4.320 0.000 0.000 0.444 93 K C 1.604 178.203 176.600 -0.001 0.000 0.393 93 K CA 2.138 58.425 56.287 -0.000 0.000 1.908 93 K CB -1.576 30.924 32.500 0.000 0.000 0.757 93 K HN 0.381 8.631 8.250 -0.000 0.000 0.588 94 R N 0.237 120.736 120.500 -0.000 0.000 2.153 94 R HA 0.075 4.415 4.340 0.000 0.000 0.218 94 R C 0.346 176.646 176.300 -0.001 0.000 1.072 94 R CA 0.868 56.968 56.100 -0.000 0.000 0.990 94 R CB 0.150 30.450 30.300 0.000 0.000 0.889 94 R HN -0.044 8.226 8.270 -0.000 0.000 0.452 95 K N 1.264 121.663 120.400 -0.001 0.000 2.637 95 K HA 0.192 4.512 4.320 0.000 0.000 0.248 95 K C -1.353 175.245 176.600 -0.003 0.000 0.971 95 K CA -0.485 55.800 56.287 -0.002 0.000 0.858 95 K CB 1.321 33.820 32.500 -0.001 0.000 1.170 95 K HN -0.112 8.138 8.250 -0.000 0.000 0.443 96 I N 5.483 126.051 120.570 -0.003 0.000 2.371 96 I HA 0.058 4.228 4.170 0.000 0.000 0.290 96 I C 1.485 177.598 176.117 -0.006 0.000 1.028 96 I CA -0.152 61.145 61.300 -0.005 0.000 1.345 96 I CB 1.181 39.178 38.000 -0.005 0.000 1.407 96 I HN 0.435 8.645 8.210 -0.000 0.000 0.501 97 V N 3.261 123.171 119.914 -0.007 0.000 3.660 97 V HA 0.658 4.779 4.120 0.000 0.000 0.276 97 V C 0.637 176.724 176.094 -0.012 0.000 1.317 97 V CA 0.576 62.871 62.300 -0.009 0.000 1.097 97 V CB 0.107 31.925 31.823 -0.009 0.000 0.863 97 V HN 0.824 9.014 8.190 -0.000 0.000 0.438 98 G N 0.437 109.229 108.800 -0.013 0.000 2.495 98 G HA2 0.632 4.592 3.960 0.000 0.000 0.294 98 G HA3 0.632 4.592 3.960 0.000 0.000 0.294 98 G C -1.710 173.180 174.900 -0.016 0.000 1.397 98 G CA -0.501 44.589 45.100 -0.017 0.000 0.790 98 G HN 0.630 8.920 8.290 -0.000 0.000 0.486 99 K N -1.759 118.631 120.400 -0.018 0.000 2.546 99 K HA 0.767 5.087 4.320 0.000 0.000 0.264 99 K C -0.930 175.659 176.600 -0.018 0.000 0.937 99 K CA -1.007 55.271 56.287 -0.015 0.000 0.833 99 K CB 2.310 34.803 32.500 -0.012 0.000 1.378 99 K HN 1.253 9.503 8.250 -0.000 0.000 0.432 100 V N -2.065 117.839 119.914 -0.016 0.000 2.962 100 V HA 0.689 4.809 4.120 0.000 0.000 0.313 100 V C -0.057 176.030 176.094 -0.012 0.000 1.099 100 V CA -0.686 61.604 62.300 -0.017 0.000 0.971 100 V CB 1.486 33.297 31.823 -0.019 0.000 1.028 100 V HN 0.992 9.182 8.190 -0.000 0.000 0.430 101 T N -0.205 114.342 114.554 -0.012 0.000 2.904 101 T HA 0.385 4.735 4.350 0.000 0.000 0.290 101 T C 0.855 175.550 174.700 -0.007 0.000 1.018 101 T CA -0.096 61.999 62.100 -0.009 0.000 1.075 101 T CB 1.225 70.088 68.868 -0.008 0.000 0.986 101 T HN 0.787 9.027 8.240 -0.000 0.000 0.523 102 R N 0.705 121.201 120.500 -0.006 0.000 2.159 102 R HA -0.087 4.253 4.340 0.000 0.000 0.237 102 R C 2.232 178.530 176.300 -0.004 0.000 1.131 102 R CA 1.584 57.682 56.100 -0.004 0.000 0.982 102 R CB -0.322 29.976 30.300 -0.003 0.000 0.868 102 R HN 0.767 9.037 8.270 -0.000 0.000 0.453 103 K N 0.263 120.660 120.400 -0.004 0.000 2.103 103 K HA -0.104 4.216 4.320 0.000 0.000 0.204 103 K C 1.735 178.332 176.600 -0.005 0.000 1.052 103 K CA 1.639 57.924 56.287 -0.004 0.000 0.945 103 K CB -0.021 32.476 32.500 -0.004 0.000 0.722 103 K HN 0.249 8.499 8.250 -0.000 0.000 0.443 104 Q N 0.018 119.814 119.800 -0.007 0.000 2.079 104 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 104 Q C 1.964 177.960 176.000 -0.007 0.000 0.974 104 Q CA 1.382 57.180 55.803 -0.009 0.000 0.840 104 Q CB -0.112 28.617 28.738 -0.015 0.000 0.898 104 Q HN 0.303 8.573 8.270 -0.000 0.000 0.430 105 I N 1.109 121.676 120.570 -0.006 0.000 2.248 105 I HA -0.296 3.874 4.170 0.000 0.000 0.248 105 I C 2.344 178.461 176.117 -0.000 0.000 1.107 105 I CA 1.581 62.879 61.300 -0.003 0.000 1.373 105 I CB -0.926 37.073 38.000 -0.003 0.000 1.055 105 I HN 0.399 8.609 8.210 -0.000 0.000 0.418 106 E N 1.301 121.501 120.200 -0.000 0.000 2.077 106 E HA -0.242 4.108 4.350 0.000 0.000 0.193 106 E C 1.968 178.570 176.600 0.003 0.000 0.989 106 E CA 1.402 57.803 56.400 0.001 0.000 0.800 106 E CB 0.021 29.722 29.700 0.001 0.000 0.746 106 E HN 0.495 8.855 8.360 -0.000 0.000 0.452 107 E N 0.321 120.522 120.200 0.002 0.000 2.110 107 E HA -0.176 4.174 4.350 0.000 0.000 0.193 107 E C 2.131 178.736 176.600 0.007 0.000 0.988 107 E CA 1.319 57.721 56.400 0.004 0.000 0.804 107 E CB -0.062 29.639 29.700 0.001 0.000 0.745 107 E HN 0.427 8.787 8.360 -0.000 0.000 0.458 108 I N 0.804 121.378 120.570 0.007 0.000 2.233 108 I HA -0.204 3.966 4.170 0.000 0.000 0.243 108 I C 2.527 178.653 176.117 0.016 0.000 1.093 108 I CA 0.752 62.060 61.300 0.013 0.000 1.380 108 I CB -0.334 37.672 38.000 0.010 0.000 1.067 108 I HN 0.085 8.295 8.210 -0.000 0.000 0.413 109 A N 1.051 123.877 122.820 0.011 0.000 1.940 109 A HA -0.227 4.093 4.320 0.000 0.000 0.219 109 A C 2.322 179.913 177.584 0.011 0.000 1.176 109 A CA 1.651 53.694 52.037 0.011 0.000 0.631 109 A CB -0.441 18.563 19.000 0.008 0.000 0.814 109 A HN 0.334 8.484 8.150 -0.000 0.000 0.446 110 K N -1.016 119.390 120.400 0.010 0.000 2.057 110 K HA -0.083 4.238 4.320 0.000 0.000 0.206 110 K C 2.121 178.729 176.600 0.013 0.000 1.050 110 K CA 1.675 57.968 56.287 0.010 0.000 0.935 110 K CB -0.458 32.047 32.500 0.008 0.000 0.715 110 K HN 0.499 8.749 8.250 -0.000 0.000 0.439 111 T N 1.610 116.174 114.554 0.017 0.000 2.708 111 T HA -0.090 4.260 4.350 0.000 0.000 0.266 111 T C 1.681 176.395 174.700 0.023 0.000 1.037 111 T CA 1.147 63.261 62.100 0.022 0.000 1.146 111 T CB 0.023 68.910 68.868 0.031 0.000 0.865 111 T HN 0.130 8.370 8.240 -0.000 0.000 0.435 112 K N 0.350 120.765 120.400 0.024 0.000 2.487 112 K HA 0.205 4.525 4.320 0.000 0.000 0.192 112 K C 2.012 178.622 176.600 0.016 0.000 1.027 112 K CA -0.005 56.296 56.287 0.023 0.000 1.054 112 K CB -0.176 32.340 32.500 0.027 0.000 0.824 112 K HN 0.213 8.463 8.250 -0.000 0.000 0.510 113 M N 2.449 122.057 119.600 0.013 0.000 2.088 113 M HA -0.169 4.311 4.480 0.000 0.000 0.256 113 M C -1.236 175.069 176.300 0.009 0.000 1.071 113 M CA 1.934 57.240 55.300 0.010 0.000 1.097 113 M CB -1.029 31.576 32.600 0.009 0.000 1.315 113 M HN -0.064 8.226 8.290 -0.000 0.000 0.406 114 P HA -0.145 4.275 4.420 -0.000 0.000 0.217 114 P C 0.220 177.523 177.300 0.006 0.000 1.148 114 P CA 1.599 64.703 63.100 0.006 0.000 0.828 114 P CB -0.355 31.348 31.700 0.006 0.000 0.783 115 D N -1.469 118.935 120.400 0.007 0.000 2.350 115 D HA 0.067 4.707 4.640 0.000 0.000 0.213 115 D C 0.609 176.914 176.300 0.007 0.000 1.031 115 D CA 0.249 54.253 54.000 0.007 0.000 0.861 115 D CB -0.150 40.655 40.800 0.008 0.000 0.926 115 D HN 0.103 8.473 8.370 -0.000 0.000 0.520 116 L N 2.049 123.277 121.223 0.008 0.000 2.375 116 L HA 0.211 4.551 4.340 0.000 0.000 0.271 116 L C 1.233 178.106 176.870 0.006 0.000 1.107 116 L CA -0.292 54.553 54.840 0.008 0.000 0.806 116 L CB 0.733 42.797 42.059 0.008 0.000 1.146 116 L HN -0.040 8.190 8.230 -0.000 0.000 0.447 117 N N 0.563 119.266 118.700 0.005 0.000 2.270 117 N HA 0.103 4.843 4.740 0.000 0.000 0.198 117 N C 0.120 175.632 175.510 0.004 0.000 1.117 117 N CA -0.140 52.912 53.050 0.004 0.000 0.845 117 N CB -0.000 38.489 38.487 0.004 0.000 0.980 117 N HN 0.521 8.901 8.380 -0.000 0.000 0.486 118 A N 0.735 123.557 122.820 0.005 0.000 2.406 118 A HA 0.267 4.587 4.320 0.000 0.000 0.243 118 A C 0.770 178.356 177.584 0.004 0.000 1.082 118 A CA -0.343 51.697 52.037 0.004 0.000 0.786 118 A CB 0.256 19.259 19.000 0.005 0.000 1.029 118 A HN 0.304 8.454 8.150 -0.000 0.000 0.495 119 N N -0.581 118.121 118.700 0.003 0.000 2.205 119 N HA 0.105 4.845 4.740 0.000 0.000 0.201 119 N C -0.574 174.938 175.510 0.003 0.000 1.128 119 N CA 0.865 53.917 53.050 0.003 0.000 0.867 119 N CB 0.382 38.870 38.487 0.002 0.000 0.996 119 N HN 0.716 9.096 8.380 -0.000 0.000 0.503 120 S N -0.646 115.055 115.700 0.003 0.000 2.541 120 S HA 0.282 4.752 4.470 0.000 0.000 0.271 120 S C 0.609 175.211 174.600 0.003 0.000 1.133 120 S CA -0.743 57.459 58.200 0.003 0.000 0.876 120 S CB 1.939 65.141 63.200 0.002 0.000 1.105 120 S HN -0.088 8.222 8.310 -0.000 0.000 0.470 121 L N 1.661 122.886 121.223 0.003 0.000 2.081 121 L HA -0.067 4.273 4.340 0.000 0.000 0.212 121 L C 2.343 179.215 176.870 0.003 0.000 1.080 121 L CA 2.480 57.322 54.840 0.003 0.000 0.754 121 L CB -0.965 41.096 42.059 0.003 0.000 0.893 121 L HN 1.049 9.279 8.230 -0.000 0.000 0.433 122 E N -0.754 119.447 120.200 0.003 0.000 2.058 122 E HA -0.247 4.103 4.350 0.000 0.000 0.194 122 E C 2.083 178.685 176.600 0.003 0.000 0.997 122 E CA 1.347 57.749 56.400 0.002 0.000 0.801 122 E CB -0.210 29.491 29.700 0.002 0.000 0.746 122 E HN 0.625 8.985 8.360 -0.000 0.000 0.450 123 A N 1.079 123.901 122.820 0.003 0.000 1.898 123 A HA -0.050 4.270 4.320 0.000 0.000 0.216 123 A C 2.404 179.990 177.584 0.004 0.000 1.181 123 A CA 1.701 53.740 52.037 0.003 0.000 0.620 123 A CB -0.813 18.189 19.000 0.003 0.000 0.819 123 A HN 0.425 8.575 8.150 -0.000 0.000 0.442 124 A N -0.221 122.602 122.820 0.005 0.000 1.883 124 A HA -0.198 4.122 4.320 0.000 0.000 0.217 124 A C 2.262 179.849 177.584 0.006 0.000 1.186 124 A CA 1.985 54.025 52.037 0.006 0.000 0.624 124 A CB -0.626 18.377 19.000 0.006 0.000 0.822 124 A HN 0.529 8.679 8.150 -0.000 0.000 0.444 125 M N -0.883 118.720 119.600 0.005 0.000 2.279 125 M HA -0.145 4.335 4.480 0.000 0.000 0.264 125 M C 1.948 178.250 176.300 0.004 0.000 1.062 125 M CA 1.352 56.654 55.300 0.004 0.000 1.099 125 M CB -0.316 32.285 32.600 0.003 0.000 1.394 125 M HN 0.314 8.604 8.290 -0.000 0.000 0.426 126 K N 0.363 120.765 120.400 0.004 0.000 2.288 126 K HA 0.002 4.322 4.320 0.000 0.000 0.201 126 K C 1.730 178.333 176.600 0.004 0.000 1.048 126 K CA 0.894 57.183 56.287 0.003 0.000 0.956 126 K CB 0.010 32.512 32.500 0.003 0.000 0.746 126 K HN 0.401 8.651 8.250 -0.000 0.000 0.461 127 I N 0.969 121.543 120.570 0.006 0.000 2.233 127 I HA -0.246 3.925 4.170 0.000 0.000 0.243 127 I C 2.040 178.162 176.117 0.008 0.000 1.093 127 I CA 0.715 62.019 61.300 0.007 0.000 1.380 127 I CB -0.158 37.846 38.000 0.008 0.000 1.067 127 I HN 0.037 8.247 8.210 -0.000 0.000 0.413 128 I N 0.810 121.386 120.570 0.009 0.000 2.179 128 I HA -0.287 3.883 4.170 0.000 0.000 0.242 128 I C 2.460 178.581 176.117 0.007 0.000 1.088 128 I CA 1.605 62.910 61.300 0.010 0.000 1.357 128 I CB -1.436 36.569 38.000 0.009 0.000 1.051 128 I HN 0.313 8.523 8.210 -0.000 0.000 0.409 129 E N 0.840 121.043 120.200 0.004 0.000 2.130 129 E HA -0.213 4.137 4.350 0.000 0.000 0.196 129 E C 2.327 178.929 176.600 0.003 0.000 0.998 129 E CA 1.549 57.950 56.400 0.002 0.000 0.806 129 E CB -0.338 29.363 29.700 0.002 0.000 0.738 129 E HN 0.545 8.905 8.360 -0.000 0.000 0.459 130 G N -0.682 108.120 108.800 0.005 0.000 2.440 130 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 130 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 130 G C 1.613 176.517 174.900 0.006 0.000 1.154 130 G CA 1.330 46.433 45.100 0.005 0.000 0.767 130 G HN 0.258 8.548 8.290 -0.000 0.000 0.552 131 T N 1.638 116.197 114.554 0.008 0.000 2.701 131 T HA 0.055 4.405 4.350 0.000 0.000 0.263 131 T C 2.860 177.564 174.700 0.008 0.000 1.040 131 T CA 1.500 63.606 62.100 0.011 0.000 1.147 131 T CB -0.475 68.403 68.868 0.016 0.000 0.865 131 T HN 0.365 8.605 8.240 -0.000 0.000 0.426 132 A N 1.860 124.683 122.820 0.005 0.000 1.917 132 A HA -0.208 4.112 4.320 0.000 0.000 0.219 132 A C 2.194 179.778 177.584 -0.000 0.000 1.182 132 A CA 1.887 53.924 52.037 0.000 0.000 0.633 132 A CB -0.524 18.474 19.000 -0.003 0.000 0.819 132 A HN 0.503 8.653 8.150 -0.000 0.000 0.448 133 K N 0.263 120.664 120.400 0.001 0.000 2.283 133 K HA -0.063 4.257 4.320 0.000 0.000 0.202 133 K C 1.979 178.580 176.600 0.002 0.000 1.048 133 K CA 1.260 57.547 56.287 0.001 0.000 0.948 133 K CB -0.099 32.402 32.500 0.001 0.000 0.742 133 K HN 0.648 8.898 8.250 -0.000 0.000 0.458 134 S N 0.622 116.324 115.700 0.004 0.000 2.593 134 S HA 0.009 4.479 4.470 0.000 0.000 0.217 134 S C 1.346 175.949 174.600 0.005 0.000 0.966 134 S CA 0.026 58.229 58.200 0.005 0.000 0.914 134 S CB -0.167 63.038 63.200 0.007 0.000 0.776 134 S HN 0.364 8.674 8.310 -0.000 0.000 0.523 135 M N -1.348 118.254 119.600 0.004 0.000 2.747 135 M HA 0.541 5.021 4.480 0.000 0.000 0.402 135 M C 0.678 176.978 176.300 -0.001 0.000 1.238 135 M CA 0.013 55.315 55.300 0.003 0.000 0.877 135 M CB 0.264 32.867 32.600 0.005 0.000 1.424 135 M HN 0.216 8.506 8.290 -0.000 0.000 0.511 136 G N 2.410 111.209 108.800 -0.001 0.000 2.273 136 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 136 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 136 G C -0.376 174.521 174.900 -0.006 0.000 1.047 136 G CA 0.312 45.410 45.100 -0.003 0.000 0.869 136 G HN 0.677 8.967 8.290 -0.000 0.000 0.502 137 I N 0.164 120.730 120.570 -0.007 0.000 2.389 137 I HA 0.313 4.483 4.170 0.000 0.000 0.288 137 I C 0.453 176.565 176.117 -0.008 0.000 0.999 137 I CA -0.664 60.630 61.300 -0.010 0.000 1.129 137 I CB 1.562 39.554 38.000 -0.014 0.000 1.288 137 I HN 0.115 8.325 8.210 -0.000 0.000 0.444 138 E N 4.521 124.715 120.200 -0.009 0.000 2.319 138 E HA 0.435 4.785 4.350 0.000 0.000 0.268 138 E C -1.104 175.491 176.600 -0.008 0.000 1.050 138 E CA -0.564 55.831 56.400 -0.007 0.000 0.878 138 E CB 2.102 31.798 29.700 -0.007 0.000 1.066 138 E HN 0.259 8.619 8.360 -0.000 0.000 0.406 139 V N 3.473 123.384 119.914 -0.006 0.000 2.483 139 V HA 0.419 4.539 4.120 0.000 0.000 0.295 139 V C 0.021 176.111 176.094 -0.006 0.000 1.035 139 V CA -0.444 61.852 62.300 -0.006 0.000 0.896 139 V CB 1.509 33.329 31.823 -0.005 0.000 0.986 139 V HN 0.432 8.622 8.190 -0.000 0.000 0.447 140 V N 0.000 119.910 119.914 -0.006 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 140 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 140 V HN 0.000 8.190 8.190 -0.000 0.000 0.556