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 2bnw_1_B DATA FIRST_RESID 19 DATA SEQUENCE MAKKDIMGDK TVRVRADLHH IIKIETAKNG GNVKEVMDQA LEEYIRKYLP DATA SEQUENCE DKL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.302 176.300 0.004 0.000 1.140 19 M CA 0.000 55.302 55.300 0.004 0.000 0.988 19 M CB 0.000 32.602 32.600 0.004 0.000 1.302 20 A N 0.266 123.088 122.820 0.003 0.000 1.877 20 A HA -0.136 4.184 4.320 0.000 0.000 0.216 20 A C 1.955 179.541 177.584 0.004 0.000 1.186 20 A CA 1.821 53.860 52.037 0.003 0.000 0.620 20 A CB -0.170 18.832 19.000 0.003 0.000 0.822 20 A HN 0.594 nan 8.150 nan 0.000 0.443 21 K N -0.423 119.979 120.400 0.004 0.000 2.063 21 K HA -0.200 4.120 4.320 0.000 0.000 0.208 21 K C 2.182 178.785 176.600 0.005 0.000 1.048 21 K CA 1.806 58.096 56.287 0.005 0.000 0.928 21 K CB -0.165 32.338 32.500 0.006 0.000 0.713 21 K HN 0.506 nan 8.250 nan 0.000 0.442 22 K N 0.850 121.253 120.400 0.005 0.000 2.228 22 K HA -0.108 4.212 4.320 0.000 0.000 0.202 22 K C 1.243 177.846 176.600 0.005 0.000 1.051 22 K CA 1.185 57.475 56.287 0.006 0.000 0.960 22 K CB 0.229 32.733 32.500 0.006 0.000 0.743 22 K HN 0.005 nan 8.250 nan 0.000 0.458 23 D N 0.827 121.229 120.400 0.005 0.000 2.219 23 D HA -0.117 4.524 4.640 0.000 0.000 0.205 23 D C 1.490 177.792 176.300 0.004 0.000 0.970 23 D CA 1.119 55.121 54.000 0.004 0.000 0.851 23 D CB 0.111 40.913 40.800 0.003 0.000 0.943 23 D HN 0.516 nan 8.370 nan 0.000 0.488 24 I N -2.415 118.158 120.570 0.004 0.000 3.927 24 I HA 0.305 4.475 4.170 0.000 0.000 0.332 24 I C 0.271 176.391 176.117 0.005 0.000 1.485 24 I CA -0.580 60.723 61.300 0.004 0.000 1.131 24 I CB -0.014 37.988 38.000 0.004 0.000 1.092 24 I HN -0.253 nan 8.210 nan 0.000 0.410 25 M N 2.910 122.514 119.600 0.005 0.000 2.238 25 M HA 0.488 4.968 4.480 0.000 0.000 0.350 25 M C 0.617 176.921 176.300 0.006 0.000 1.321 25 M CA 0.447 55.750 55.300 0.006 0.000 1.097 25 M CB 0.773 33.377 32.600 0.007 0.000 1.713 25 M HN 0.295 nan 8.290 nan 0.000 0.455 26 G N 2.656 111.459 108.800 0.006 0.000 2.606 26 G HA2 0.493 4.453 3.960 0.000 0.000 0.262 26 G HA3 0.493 4.453 3.960 0.000 0.000 0.262 26 G C -1.167 173.736 174.900 0.006 0.000 1.394 26 G CA -0.668 44.435 45.100 0.005 0.000 1.044 26 G HN 0.647 nan 8.290 nan 0.000 0.553 27 D N -0.674 119.730 120.400 0.005 0.000 2.575 27 D HA 0.533 5.174 4.640 0.000 0.000 0.236 27 D C -0.565 175.737 176.300 0.004 0.000 1.075 27 D CA -0.404 53.600 54.000 0.005 0.000 0.860 27 D CB 2.625 43.428 40.800 0.006 0.000 1.475 27 D HN 0.067 nan 8.370 nan 0.000 0.474 28 K N -0.116 120.286 120.400 0.003 0.000 2.185 28 K HA 0.605 4.925 4.320 0.000 0.000 0.240 28 K C -0.342 176.258 176.600 -0.000 0.000 0.983 28 K CA -0.548 55.739 56.287 0.000 0.000 0.873 28 K CB 1.329 33.828 32.500 -0.001 0.000 1.118 28 K HN 0.453 nan 8.250 nan 0.000 0.441 29 T N -1.832 112.720 114.554 -0.003 0.000 2.925 29 T HA 0.735 5.085 4.350 0.000 0.000 0.285 29 T C -0.852 173.842 174.700 -0.010 0.000 1.021 29 T CA -0.805 61.292 62.100 -0.005 0.000 1.042 29 T CB 1.427 70.291 68.868 -0.007 0.000 1.037 29 T HN 0.284 nan 8.240 nan 0.000 0.481 30 V N 1.363 121.270 119.914 -0.012 0.000 3.087 30 V HA 0.628 4.748 4.120 0.000 0.000 0.306 30 V C -1.536 174.545 176.094 -0.022 0.000 1.187 30 V CA -1.114 61.176 62.300 -0.017 0.000 0.999 30 V CB 2.354 34.166 31.823 -0.019 0.000 1.049 30 V HN 1.032 nan 8.190 nan 0.000 0.431 31 R N 4.155 124.638 120.500 -0.028 0.000 2.246 31 R HA 0.617 4.957 4.340 0.000 0.000 0.332 31 R C -0.513 175.768 176.300 -0.032 0.000 0.974 31 R CA -0.379 55.698 56.100 -0.038 0.000 0.837 31 R CB 1.582 31.858 30.300 -0.041 0.000 1.145 31 R HN 0.718 nan 8.270 nan 0.000 0.467 32 V N 0.086 119.983 119.914 -0.027 0.000 3.096 32 V HA 0.509 4.629 4.120 0.000 0.000 0.319 32 V C 0.472 176.564 176.094 -0.004 0.000 1.082 32 V CA -1.370 60.926 62.300 -0.006 0.000 1.022 32 V CB 1.256 33.094 31.823 0.025 0.000 1.103 32 V HN 0.636 nan 8.190 nan 0.000 0.455 33 R N 1.182 121.690 120.500 0.014 0.000 2.538 33 R HA 0.268 4.608 4.340 0.000 0.000 0.282 33 R C 1.491 177.820 176.300 0.050 0.000 1.009 33 R CA 0.487 56.600 56.100 0.021 0.000 1.063 33 R CB 0.610 30.927 30.300 0.028 0.000 0.945 33 R HN 0.987 nan 8.270 nan 0.000 0.414 34 A N 3.529 126.366 122.820 0.029 0.000 1.902 34 A HA -0.236 4.084 4.320 0.000 0.000 0.217 34 A C 1.616 179.283 177.584 0.137 0.000 1.181 34 A CA 1.902 53.970 52.037 0.052 0.000 0.623 34 A CB -0.332 18.665 19.000 -0.005 0.000 0.818 34 A HN 0.914 nan 8.150 nan 0.000 0.443 35 D N 0.415 120.873 120.400 0.097 0.000 2.178 35 D HA -0.135 4.505 4.640 0.000 0.000 0.202 35 D C 1.789 178.171 176.300 0.138 0.000 0.974 35 D CA 1.123 55.198 54.000 0.124 0.000 0.841 35 D CB -0.756 40.092 40.800 0.080 0.000 0.953 35 D HN 0.483 nan 8.370 nan 0.000 0.478 36 L N -0.082 121.207 121.223 0.110 0.000 2.141 36 L HA -0.126 4.214 4.340 0.000 0.000 0.209 36 L C 2.844 179.783 176.870 0.115 0.000 1.094 36 L CA 1.149 56.044 54.840 0.091 0.000 0.763 36 L CB -0.773 41.329 42.059 0.070 0.000 0.908 36 L HN 0.235 nan 8.230 nan 0.000 0.437 37 H N -0.403 118.700 119.070 0.056 0.000 2.357 37 H HA -0.213 4.343 4.556 0.000 0.000 0.301 37 H C 2.158 177.548 175.328 0.104 0.000 1.082 37 H CA 1.839 57.923 56.048 0.059 0.000 1.342 37 H CB -0.103 29.687 29.762 0.047 0.000 1.389 37 H HN 0.447 nan 8.280 nan 0.000 0.511 38 H N 0.443 119.531 119.070 0.030 0.000 2.319 38 H HA -0.121 4.435 4.556 0.000 0.000 0.299 38 H C 2.566 177.843 175.328 -0.085 0.000 1.092 38 H CA 1.515 57.541 56.048 -0.037 0.000 1.302 38 H CB 0.118 29.905 29.762 0.042 0.000 1.373 38 H HN 0.320 nan 8.280 nan 0.000 0.497 39 I N 0.749 121.288 120.570 -0.052 0.000 2.113 39 I HA -0.339 3.832 4.170 0.000 0.000 0.242 39 I C 2.335 178.375 176.117 -0.129 0.000 1.064 39 I CA 0.986 62.219 61.300 -0.112 0.000 1.320 39 I CB -0.209 37.770 38.000 -0.035 0.000 1.028 39 I HN 0.339 nan 8.210 nan 0.000 0.406 40 I N 0.576 121.078 120.570 -0.113 0.000 2.226 40 I HA -0.255 3.915 4.170 0.000 0.000 0.245 40 I C 2.477 178.495 176.117 -0.165 0.000 1.100 40 I CA 1.481 62.710 61.300 -0.119 0.000 1.374 40 I CB -1.263 36.679 38.000 -0.097 0.000 1.057 40 I HN 0.196 nan 8.210 nan 0.000 0.413 41 K N 1.325 121.569 120.400 -0.260 0.000 2.063 41 K HA -0.119 4.201 4.320 0.000 0.000 0.208 41 K C 1.976 178.486 176.600 -0.150 0.000 1.048 41 K CA 1.511 57.659 56.287 -0.232 0.000 0.928 41 K CB -0.297 32.047 32.500 -0.261 0.000 0.713 41 K HN 0.301 nan 8.250 nan 0.000 0.442 42 I N -0.258 120.199 120.570 -0.187 0.000 2.400 42 I HA -0.130 4.040 4.170 0.000 0.000 0.248 42 I C 2.207 178.259 176.117 -0.109 0.000 1.109 42 I CA 0.879 62.083 61.300 -0.160 0.000 1.425 42 I CB -0.221 37.636 38.000 -0.238 0.000 1.094 42 I HN 0.207 nan 8.210 nan 0.000 0.425 43 E N 1.336 121.474 120.200 -0.104 0.000 2.051 43 E HA -0.229 4.121 4.350 0.000 0.000 0.192 43 E C 2.114 178.681 176.600 -0.056 0.000 0.991 43 E CA 2.632 58.990 56.400 -0.071 0.000 0.799 43 E CB -0.361 29.302 29.700 -0.061 0.000 0.748 43 E HN 0.521 nan 8.360 nan 0.000 0.449 44 T N -1.501 113.017 114.554 -0.059 0.000 2.777 44 T HA -0.001 4.349 4.350 0.000 0.000 0.266 44 T C 2.051 176.729 174.700 -0.037 0.000 1.040 44 T CA 1.421 63.495 62.100 -0.043 0.000 1.141 44 T CB -0.774 68.068 68.868 -0.043 0.000 0.868 44 T HN 0.249 nan 8.240 nan 0.000 0.444 45 A N 2.423 125.217 122.820 -0.045 0.000 1.873 45 A HA -0.188 4.132 4.320 0.000 0.000 0.218 45 A C 2.448 180.015 177.584 -0.029 0.000 1.193 45 A CA 2.076 54.092 52.037 -0.034 0.000 0.629 45 A CB -0.723 18.254 19.000 -0.038 0.000 0.826 45 A HN 0.585 nan 8.150 nan 0.000 0.447 46 K N -1.085 119.294 120.400 -0.036 0.000 2.001 46 K HA -0.091 4.229 4.320 0.000 0.000 0.208 46 K C 1.104 177.690 176.600 -0.023 0.000 1.048 46 K CA 1.755 58.024 56.287 -0.030 0.000 0.932 46 K CB -0.195 32.283 32.500 -0.035 0.000 0.715 46 K HN 0.618 nan 8.250 nan 0.000 0.437 47 N N -0.766 117.919 118.700 -0.025 0.000 2.187 47 N HA 0.134 4.874 4.740 0.000 0.000 0.212 47 N C -0.400 175.100 175.510 -0.017 0.000 1.152 47 N CA 0.016 53.054 53.050 -0.020 0.000 0.872 47 N CB 1.682 40.157 38.487 -0.020 0.000 1.025 47 N HN 0.241 nan 8.380 nan 0.000 0.514 48 G N -0.187 108.602 108.800 -0.018 0.000 2.655 48 G HA2 0.293 4.254 3.960 0.000 0.000 0.680 48 G HA3 0.293 4.254 3.960 0.000 0.000 0.680 48 G C 0.112 175.003 174.900 -0.015 0.000 1.302 48 G CA -0.678 44.413 45.100 -0.014 0.000 0.872 48 G HN 0.641 nan 8.290 nan 0.000 0.540 49 G N -0.406 108.387 108.800 -0.011 0.000 2.632 49 G HA2 0.381 4.341 3.960 0.000 0.000 0.224 49 G HA3 0.381 4.341 3.960 0.000 0.000 0.224 49 G C -0.118 174.776 174.900 -0.010 0.000 1.341 49 G CA 0.777 45.871 45.100 -0.009 0.000 0.880 49 G HN 2.956 nan 8.290 nan 0.000 0.566 50 N N -2.984 115.710 118.700 -0.009 0.000 3.106 50 N HA 0.430 5.170 4.740 0.000 0.000 0.253 50 N C 0.794 176.300 175.510 -0.007 0.000 1.506 50 N CA -0.282 52.763 53.050 -0.008 0.000 0.876 50 N CB 1.388 39.876 38.487 0.001 0.000 1.452 50 N HN 0.664 nan 8.380 nan 0.000 0.542 51 V N 0.805 120.718 119.914 -0.001 0.000 2.307 51 V HA -0.199 3.921 4.120 0.000 0.000 0.245 51 V C 2.700 178.807 176.094 0.022 0.000 1.045 51 V CA 1.840 64.145 62.300 0.009 0.000 1.024 51 V CB -0.809 31.038 31.823 0.040 0.000 0.651 51 V HN 0.765 nan 8.190 nan 0.000 0.449 52 K N 0.110 120.524 120.400 0.024 0.000 2.103 52 K HA -0.260 4.060 4.320 0.000 0.000 0.207 52 K C 2.084 178.693 176.600 0.015 0.000 1.048 52 K CA 2.067 58.367 56.287 0.021 0.000 0.930 52 K CB -0.139 32.372 32.500 0.018 0.000 0.716 52 K HN 0.591 nan 8.250 nan 0.000 0.444 53 E N 0.029 120.235 120.200 0.010 0.000 2.051 53 E HA -0.157 4.193 4.350 0.000 0.000 0.192 53 E C 2.059 178.664 176.600 0.008 0.000 0.991 53 E CA 1.370 57.774 56.400 0.007 0.000 0.799 53 E CB 0.015 29.718 29.700 0.003 0.000 0.748 53 E HN 0.093 nan 8.360 nan 0.000 0.449 54 V N 1.344 121.261 119.914 0.006 0.000 2.287 54 V HA -0.309 3.811 4.120 0.000 0.000 0.248 54 V C 2.351 178.453 176.094 0.014 0.000 1.053 54 V CA 1.475 63.779 62.300 0.007 0.000 1.027 54 V CB -0.383 31.440 31.823 -0.000 0.000 0.646 54 V HN 0.335 nan 8.190 nan 0.000 0.447 55 M N -0.305 119.305 119.600 0.017 0.000 2.082 55 M HA -0.188 4.292 4.480 0.000 0.000 0.258 55 M C 2.005 178.314 176.300 0.015 0.000 1.069 55 M CA 1.790 57.100 55.300 0.017 0.000 1.102 55 M CB -1.558 31.053 32.600 0.019 0.000 1.336 55 M HN 0.367 nan 8.290 nan 0.000 0.404 56 D N -0.147 120.262 120.400 0.016 0.000 2.104 56 D HA -0.196 4.444 4.640 0.000 0.000 0.194 56 D C 2.049 178.362 176.300 0.022 0.000 0.994 56 D CA 1.235 55.245 54.000 0.017 0.000 0.830 56 D CB -0.395 40.414 40.800 0.014 0.000 0.959 56 D HN 0.504 nan 8.370 nan 0.000 0.452 57 Q N 0.183 119.995 119.800 0.020 0.000 2.050 57 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 57 Q C 2.103 178.123 176.000 0.034 0.000 0.980 57 Q CA 1.479 57.295 55.803 0.022 0.000 0.840 57 Q CB -0.077 28.670 28.738 0.015 0.000 0.898 57 Q HN 0.201 nan 8.270 nan 0.000 0.424 58 A N 0.674 123.514 122.820 0.034 0.000 1.908 58 A HA -0.204 4.116 4.320 0.000 0.000 0.218 58 A C 1.926 179.555 177.584 0.074 0.000 1.181 58 A CA 1.455 53.521 52.037 0.049 0.000 0.627 58 A CB -0.663 18.358 19.000 0.034 0.000 0.818 58 A HN 0.466 nan 8.150 nan 0.000 0.445 59 L N -0.398 120.856 121.223 0.051 0.000 2.179 59 L HA 0.039 4.379 4.340 0.000 0.000 0.208 59 L C 2.135 179.073 176.870 0.113 0.000 1.096 59 L CA 2.146 57.022 54.840 0.061 0.000 0.779 59 L CB -0.571 41.495 42.059 0.011 0.000 0.922 59 L HN 0.585 nan 8.230 nan 0.000 0.443 60 E N -0.496 119.750 120.200 0.076 0.000 2.072 60 E HA -0.224 4.126 4.350 0.000 0.000 0.191 60 E C 1.845 178.487 176.600 0.070 0.000 0.985 60 E CA 1.299 57.739 56.400 0.066 0.000 0.801 60 E CB 0.062 29.785 29.700 0.038 0.000 0.750 60 E HN 0.604 nan 8.360 nan 0.000 0.452 61 E N -0.543 119.697 120.200 0.067 0.000 2.152 61 E HA -0.192 4.158 4.350 0.000 0.000 0.192 61 E C 1.845 178.468 176.600 0.040 0.000 0.983 61 E CA 0.831 57.252 56.400 0.035 0.000 0.818 61 E CB -0.168 29.547 29.700 0.025 0.000 0.758 61 E HN 0.364 nan 8.360 nan 0.000 0.467 62 Y N 1.410 121.705 120.300 -0.008 0.000 2.163 62 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 62 Y C 1.952 177.882 175.900 0.049 0.000 1.136 62 Y CA 1.360 59.479 58.100 0.032 0.000 1.147 62 Y CB -0.149 38.386 38.460 0.125 0.000 0.987 62 Y HN -0.090 nan 8.280 nan 0.000 0.509 63 I N 0.074 120.816 120.570 0.287 0.000 2.226 63 I HA -0.293 3.877 4.170 0.000 0.000 0.245 63 I C 2.699 178.824 176.117 0.013 0.000 1.100 63 I CA 1.588 62.989 61.300 0.168 0.000 1.374 63 I CB -0.438 37.664 38.000 0.170 0.000 1.057 63 I HN 0.127 nan 8.210 nan 0.000 0.413 64 R N 1.172 121.667 120.500 -0.008 0.000 2.127 64 R HA -0.236 4.104 4.340 0.000 0.000 0.238 64 R C 2.284 178.507 176.300 -0.128 0.000 1.134 64 R CA 1.673 57.743 56.100 -0.049 0.000 0.975 64 R CB -0.073 30.205 30.300 -0.038 0.000 0.865 64 R HN 0.265 nan 8.270 nan 0.000 0.447 65 K N -0.976 119.275 120.400 -0.248 0.000 2.005 65 K HA -0.131 4.189 4.320 0.000 0.000 0.206 65 K C 1.216 177.539 176.600 -0.462 0.000 1.044 65 K CA 1.340 57.351 56.287 -0.460 0.000 0.942 65 K CB 0.013 32.031 32.500 -0.803 0.000 0.727 65 K HN 0.168 nan 8.250 nan 0.000 0.439 66 Y N -0.364 119.779 120.300 -0.262 0.000 2.481 66 Y HA 0.270 4.820 4.550 0.000 0.000 0.258 66 Y C 0.628 176.443 175.900 -0.142 0.000 1.103 66 Y CA 0.141 58.089 58.100 -0.252 0.000 1.287 66 Y CB 0.760 38.945 38.460 -0.458 0.000 1.108 66 Y HN -0.058 nan 8.280 nan 0.000 0.529 67 L N 0.470 121.709 121.223 0.026 0.000 2.980 67 L HA 0.264 4.604 4.340 0.000 0.000 0.314 67 L C -2.034 174.852 176.870 0.026 0.000 1.303 67 L CA -0.903 53.964 54.840 0.045 0.000 0.785 67 L CB 1.172 43.284 42.059 0.088 0.000 1.190 67 L HN -0.095 nan 8.230 nan 0.000 0.567 68 P HA -0.145 nan 4.420 nan 0.000 0.218 68 P C 0.850 178.154 177.300 0.008 0.000 1.148 68 P CA 1.186 64.284 63.100 -0.003 0.000 0.822 68 P CB 0.252 31.942 31.700 -0.017 0.000 0.784 69 D N -0.587 119.820 120.400 0.012 0.000 2.263 69 D HA -0.133 4.507 4.640 0.000 0.000 0.208 69 D C 1.677 177.988 176.300 0.017 0.000 0.971 69 D CA 0.986 54.994 54.000 0.013 0.000 0.867 69 D CB -0.165 40.644 40.800 0.014 0.000 0.929 69 D HN 0.199 nan 8.370 nan 0.000 0.492 70 K N 0.011 120.426 120.400 0.025 0.000 2.262 70 K HA 0.108 4.428 4.320 0.000 0.000 0.200 70 K C 1.350 177.966 176.600 0.027 0.000 1.049 70 K CA -0.047 56.258 56.287 0.030 0.000 0.979 70 K CB 0.240 32.766 32.500 0.043 0.000 0.773 70 K HN 0.206 nan 8.250 nan 0.000 0.474 71 L N 0.000 121.238 121.223 0.025 0.000 0.000 71 L HA 0.000 4.340 4.340 0.000 0.000 0.000 71 L CA 0.000 54.853 54.840 0.021 0.000 0.000 71 L CB 0.000 42.070 42.059 0.019 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000