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 3kiy_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.745 122.153 120.400 0.013 0.000 2.412 2 K HA 0.332 4.652 4.320 -0.000 0.000 0.281 2 K C -0.654 175.961 176.600 0.024 0.000 1.027 2 K CA -0.201 56.094 56.287 0.013 0.000 0.989 2 K CB 0.737 33.239 32.500 0.004 0.000 0.935 2 K HN 0.501 nan 8.250 nan 0.000 0.475 3 R N 1.262 121.785 120.500 0.038 0.000 2.606 3 R HA 0.084 4.424 4.340 -0.000 0.000 0.249 3 R C 1.539 177.883 176.300 0.073 0.000 1.127 3 R CA 0.015 56.151 56.100 0.059 0.000 1.133 3 R CB 0.428 30.776 30.300 0.080 0.000 1.243 3 R HN 0.951 nan 8.270 nan 0.000 0.558 4 T N -1.758 112.856 114.554 0.101 0.000 2.788 4 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 4 T C 0.580 175.401 174.700 0.202 0.000 1.044 4 T CA 0.622 62.797 62.100 0.126 0.000 1.139 4 T CB -0.012 68.933 68.868 0.130 0.000 0.867 4 T HN 0.549 nan 8.240 nan 0.000 0.454 5 W N 2.518 123.823 121.300 0.009 0.000 2.332 5 W HA 0.404 5.064 4.660 0.000 0.000 0.306 5 W C -1.060 175.466 176.519 0.011 0.000 1.149 5 W CA -0.888 56.464 57.345 0.010 0.000 1.271 5 W CB 0.669 30.133 29.460 0.006 0.000 1.243 5 W HN 0.229 nan 8.180 nan 0.000 0.459 6 Q N 7.915 127.324 119.800 -0.652 0.000 2.907 6 Q HA 0.190 4.530 4.340 -0.000 0.000 0.262 6 Q C -2.043 173.425 176.000 -0.886 0.000 0.997 6 Q CA -1.667 53.782 55.803 -0.588 0.000 0.797 6 Q CB 0.853 29.421 28.738 -0.285 0.000 1.228 6 Q HN 0.398 nan 8.270 nan 0.000 0.466 7 P HA -0.139 nan 4.420 nan 0.000 0.261 7 P C -0.392 176.680 177.300 -0.380 0.000 1.158 7 P CA 0.672 63.283 63.100 -0.815 0.000 0.758 7 P CB 0.508 32.082 31.700 -0.210 0.000 0.763 8 N N 2.302 120.841 118.700 -0.268 0.000 2.616 8 N HA 0.120 4.860 4.740 -0.000 0.000 0.281 8 N C 0.915 176.400 175.510 -0.042 0.000 1.145 8 N CA -0.722 52.251 53.050 -0.130 0.000 0.919 8 N CB 1.028 39.431 38.487 -0.139 0.000 1.509 8 N HN 0.078 nan 8.380 nan 0.000 0.537 9 R N 1.688 122.188 120.500 -0.001 0.000 2.083 9 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 9 R C 2.133 178.456 176.300 0.039 0.000 1.137 9 R CA 1.512 57.635 56.100 0.038 0.000 0.951 9 R CB -0.178 30.144 30.300 0.037 0.000 0.851 9 R HN 0.571 nan 8.270 nan 0.000 0.434 10 R N 1.349 121.860 120.500 0.018 0.000 2.080 10 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 10 R C 2.180 178.494 176.300 0.023 0.000 1.137 10 R CA 2.068 58.179 56.100 0.018 0.000 0.943 10 R CB -0.135 30.167 30.300 0.004 0.000 0.846 10 R HN -0.080 nan 8.270 nan 0.000 0.431 11 K N 0.938 121.343 120.400 0.008 0.000 2.001 11 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 11 K C 2.106 178.741 176.600 0.059 0.000 1.050 11 K CA 2.304 58.597 56.287 0.009 0.000 0.934 11 K CB -0.520 31.968 32.500 -0.020 0.000 0.718 11 K HN 0.186 nan 8.250 nan 0.000 0.443 12 R N -0.429 120.139 120.500 0.113 0.000 2.113 12 R HA -0.193 4.147 4.340 -0.000 0.000 0.244 12 R C 2.107 178.538 176.300 0.219 0.000 1.142 12 R CA 1.959 58.203 56.100 0.241 0.000 0.953 12 R CB -0.590 29.851 30.300 0.235 0.000 0.860 12 R HN 0.362 nan 8.270 nan 0.000 0.438 13 A N 0.795 123.695 122.820 0.133 0.000 1.872 13 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 13 A C 1.935 179.568 177.584 0.081 0.000 1.187 13 A CA 1.293 53.399 52.037 0.115 0.000 0.614 13 A CB -0.300 18.753 19.000 0.087 0.000 0.826 13 A HN 0.259 nan 8.150 nan 0.000 0.442 14 K N -0.649 119.779 120.400 0.047 0.000 2.147 14 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 14 K C 1.995 178.579 176.600 -0.027 0.000 1.049 14 K CA 1.767 58.062 56.287 0.013 0.000 0.936 14 K CB -0.391 32.109 32.500 0.001 0.000 0.722 14 K HN 0.495 nan 8.250 nan 0.000 0.446 15 T N 0.023 114.539 114.554 -0.064 0.000 2.814 15 T HA -0.033 4.317 4.350 -0.000 0.000 0.254 15 T C 1.297 175.808 174.700 -0.314 0.000 1.037 15 T CA 0.860 62.813 62.100 -0.244 0.000 1.143 15 T CB -0.051 68.564 68.868 -0.421 0.000 0.866 15 T HN 0.322 nan 8.240 nan 0.000 0.431 16 H N 0.249 119.349 119.070 0.051 0.000 2.542 16 H HA 0.382 4.938 4.556 -0.000 0.000 0.283 16 H C 1.214 176.576 175.328 0.057 0.000 1.059 16 H CA -0.413 55.664 56.048 0.049 0.000 1.162 16 H CB -0.081 29.719 29.762 0.063 0.000 1.539 16 H HN 0.274 nan 8.280 nan 0.000 0.543 17 G N 0.436 109.321 108.800 0.142 0.000 2.559 17 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.235 17 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.235 17 G C 0.702 175.683 174.900 0.134 0.000 1.266 17 G CA -0.386 44.800 45.100 0.143 0.000 0.847 17 G HN 0.284 nan 8.290 nan 0.000 0.583 18 F N 1.324 121.306 119.950 0.053 0.000 2.120 18 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 18 F C 2.792 178.611 175.800 0.031 0.000 1.095 18 F CA 1.925 59.950 58.000 0.042 0.000 1.249 18 F CB 0.054 39.076 39.000 0.036 0.000 0.995 18 F HN 0.476 nan 8.300 nan 0.000 0.480 19 R N 0.270 120.853 120.500 0.138 0.000 2.070 19 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 19 R C 2.533 178.784 176.300 -0.082 0.000 1.137 19 R CA 1.382 57.503 56.100 0.034 0.000 0.945 19 R CB -1.104 29.263 30.300 0.110 0.000 0.845 19 R HN 0.419 nan 8.270 nan 0.000 0.430 20 A N 1.498 124.294 122.820 -0.040 0.000 1.873 20 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 20 A C 2.092 179.618 177.584 -0.097 0.000 1.193 20 A CA 1.344 53.349 52.037 -0.054 0.000 0.629 20 A CB -0.444 18.537 19.000 -0.032 0.000 0.826 20 A HN 0.140 nan 8.150 nan 0.000 0.447 21 R N -1.059 119.365 120.500 -0.127 0.000 2.139 21 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 21 R C 1.963 178.140 176.300 -0.204 0.000 1.145 21 R CA 1.442 57.452 56.100 -0.150 0.000 0.976 21 R CB -0.633 29.568 30.300 -0.164 0.000 0.866 21 R HN 0.519 nan 8.270 nan 0.000 0.449 22 M N -0.173 119.246 119.600 -0.301 0.000 2.319 22 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 22 M C 2.005 178.225 176.300 -0.134 0.000 1.068 22 M CA 1.203 56.344 55.300 -0.264 0.000 1.118 22 M CB -0.573 31.817 32.600 -0.349 0.000 1.395 22 M HN 0.071 nan 8.290 nan 0.000 0.435 23 R N -0.573 119.866 120.500 -0.101 0.000 2.075 23 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 23 R C 1.272 177.543 176.300 -0.049 0.000 1.126 23 R CA 1.141 57.205 56.100 -0.060 0.000 0.963 23 R CB -0.541 29.732 30.300 -0.046 0.000 0.858 23 R HN 0.278 nan 8.270 nan 0.000 0.435 24 T N 1.219 115.741 114.554 -0.053 0.000 2.909 24 T HA 0.160 4.510 4.350 -0.000 0.000 0.289 24 T C -1.744 172.932 174.700 -0.041 0.000 1.005 24 T CA -2.421 59.655 62.100 -0.040 0.000 1.084 24 T CB 1.496 70.342 68.868 -0.036 0.000 0.975 24 T HN -0.046 nan 8.240 nan 0.000 0.509 25 P HA 0.059 nan 4.420 nan 0.000 0.219 25 P C 1.536 178.821 177.300 -0.024 0.000 1.150 25 P CA 0.976 64.060 63.100 -0.025 0.000 0.814 25 P CB -0.245 31.444 31.700 -0.017 0.000 0.787 26 G N 0.502 109.289 108.800 -0.021 0.000 2.418 26 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 26 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 26 G C 1.865 176.753 174.900 -0.020 0.000 1.158 26 G CA 0.925 46.016 45.100 -0.016 0.000 0.771 26 G HN 0.373 nan 8.290 nan 0.000 0.545 27 G N 0.361 109.141 108.800 -0.032 0.000 2.402 27 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 27 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 27 G C 1.897 176.764 174.900 -0.056 0.000 1.162 27 G CA 0.639 45.713 45.100 -0.043 0.000 0.777 27 G HN 0.407 nan 8.290 nan 0.000 0.539 28 R N 0.098 120.560 120.500 -0.063 0.000 2.117 28 R HA -0.062 4.278 4.340 -0.000 0.000 0.243 28 R C 2.568 178.848 176.300 -0.033 0.000 1.143 28 R CA 1.183 57.245 56.100 -0.063 0.000 0.968 28 R CB -0.131 30.139 30.300 -0.051 0.000 0.863 28 R HN 0.138 nan 8.270 nan 0.000 0.444 29 K N 0.425 120.813 120.400 -0.021 0.000 2.057 29 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 29 K C 2.150 178.749 176.600 -0.001 0.000 1.049 29 K CA 0.959 57.241 56.287 -0.008 0.000 0.931 29 K CB -0.450 32.046 32.500 -0.005 0.000 0.714 29 K HN 0.048 nan 8.250 nan 0.000 0.440 30 V N 2.097 122.008 119.914 -0.004 0.000 2.252 30 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 30 V C 2.537 178.640 176.094 0.015 0.000 1.056 30 V CA 1.720 64.024 62.300 0.007 0.000 1.022 30 V CB -0.573 31.255 31.823 0.008 0.000 0.641 30 V HN 0.193 nan 8.190 nan 0.000 0.445 31 L N -0.307 120.919 121.223 0.004 0.000 1.989 31 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 31 L C 2.675 179.567 176.870 0.038 0.000 1.071 31 L CA 2.186 57.042 54.840 0.026 0.000 0.749 31 L CB -0.695 41.360 42.059 -0.006 0.000 0.890 31 L HN 0.317 nan 8.230 nan 0.000 0.431 32 K N 0.272 120.685 120.400 0.022 0.000 2.001 32 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 32 K C 2.325 178.942 176.600 0.029 0.000 1.050 32 K CA 1.758 58.061 56.287 0.026 0.000 0.934 32 K CB -0.176 32.333 32.500 0.016 0.000 0.718 32 K HN 0.128 nan 8.250 nan 0.000 0.443 33 R N 0.361 120.874 120.500 0.022 0.000 2.133 33 R HA -0.197 4.143 4.340 -0.000 0.000 0.245 33 R C 2.598 178.915 176.300 0.028 0.000 1.137 33 R CA 2.151 58.263 56.100 0.021 0.000 0.947 33 R CB -0.141 30.168 30.300 0.016 0.000 0.865 33 R HN 0.252 nan 8.270 nan 0.000 0.437 34 R N -0.397 120.124 120.500 0.036 0.000 2.075 34 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 34 R C 2.452 178.786 176.300 0.058 0.000 1.140 34 R CA 1.601 57.729 56.100 0.046 0.000 0.928 34 R CB -0.344 29.991 30.300 0.057 0.000 0.834 34 R HN 0.212 nan 8.270 nan 0.000 0.429 35 R N 0.403 120.942 120.500 0.066 0.000 2.133 35 R HA -0.250 4.090 4.340 -0.000 0.000 0.245 35 R C 2.465 178.799 176.300 0.057 0.000 1.137 35 R CA 1.812 57.953 56.100 0.069 0.000 0.947 35 R CB -0.465 29.874 30.300 0.066 0.000 0.865 35 R HN 0.297 nan 8.270 nan 0.000 0.437 36 Q N 1.249 121.076 119.800 0.044 0.000 2.062 36 Q HA -0.250 4.089 4.340 -0.000 0.000 0.209 36 Q C 1.929 177.952 176.000 0.038 0.000 0.996 36 Q CA 2.008 57.833 55.803 0.036 0.000 0.859 36 Q CB -0.220 28.534 28.738 0.027 0.000 0.920 36 Q HN 0.288 nan 8.270 nan 0.000 0.415 37 K N -1.389 119.033 120.400 0.038 0.000 2.097 37 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 37 K C 0.748 177.379 176.600 0.052 0.000 1.049 37 K CA 1.446 57.754 56.287 0.035 0.000 0.933 37 K CB -0.129 32.386 32.500 0.025 0.000 0.717 37 K HN 0.443 nan 8.250 nan 0.000 0.442 38 G N 0.792 109.637 108.800 0.075 0.000 2.141 38 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.164 38 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.164 38 G C -0.537 174.471 174.900 0.180 0.000 1.009 38 G CA -0.407 44.765 45.100 0.119 0.000 0.677 38 G HN 0.090 nan 8.290 nan 0.000 0.508 39 R N -0.949 119.634 120.500 0.137 0.000 2.734 39 R HA 0.214 4.554 4.340 -0.000 0.000 0.266 39 R C 0.973 177.471 176.300 0.331 0.000 1.044 39 R CA -0.221 55.964 56.100 0.143 0.000 1.128 39 R CB 0.201 30.552 30.300 0.085 0.000 1.010 39 R HN 0.297 nan 8.270 nan 0.000 0.461 40 W N 1.002 122.305 121.300 0.005 0.000 2.737 40 W HA 0.100 4.760 4.660 -0.000 0.000 0.262 40 W C 0.215 176.739 176.519 0.008 0.000 1.282 40 W CA 0.105 57.453 57.345 0.004 0.000 1.386 40 W CB 0.084 29.544 29.460 -0.001 0.000 1.099 40 W HN 0.232 nan 8.180 nan 0.000 0.621 41 R N 0.475 121.108 120.500 0.222 0.000 2.435 41 R HA 0.287 4.627 4.340 -0.000 0.000 0.308 41 R C 0.846 177.216 176.300 0.116 0.000 0.975 41 R CA -0.226 55.959 56.100 0.141 0.000 0.867 41 R CB 1.109 31.473 30.300 0.107 0.000 1.171 41 R HN -0.092 nan 8.270 nan 0.000 0.470 42 L N 0.147 121.447 121.223 0.128 0.000 2.217 42 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 42 L C 0.464 177.412 176.870 0.130 0.000 1.107 42 L CA 1.091 56.011 54.840 0.133 0.000 0.783 42 L CB -0.023 42.145 42.059 0.181 0.000 0.919 42 L HN 0.499 nan 8.230 nan 0.000 0.442 43 T N -0.919 113.720 114.554 0.141 0.000 2.908 43 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 43 T C -2.412 172.344 174.700 0.093 0.000 1.034 43 T CA -1.173 61.009 62.100 0.136 0.000 1.010 43 T CB 2.164 71.153 68.868 0.202 0.000 1.068 43 T HN -0.240 nan 8.240 nan 0.000 0.481 44 P HA 0.273 nan 4.420 nan 0.000 0.263 44 P C -1.100 176.236 177.300 0.060 0.000 1.195 44 P CA -0.132 62.987 63.100 0.031 0.000 0.762 44 P CB 0.255 31.951 31.700 -0.007 0.000 0.799 45 A N 3.246 126.094 122.820 0.047 0.000 2.388 45 A HA 0.527 4.847 4.320 -0.000 0.000 0.257 45 A C -0.344 177.275 177.584 0.059 0.000 1.095 45 A CA 0.011 52.081 52.037 0.054 0.000 0.791 45 A CB 0.297 19.326 19.000 0.048 0.000 1.029 45 A HN 0.425 nan 8.150 nan 0.000 0.489 46 V N 3.688 123.640 119.914 0.063 0.000 2.850 46 V HA 0.253 4.373 4.120 -0.000 0.000 0.276 46 V C -0.186 175.943 176.094 0.059 0.000 1.467 46 V CA -0.569 61.773 62.300 0.070 0.000 0.926 46 V CB 1.628 33.508 31.823 0.094 0.000 1.131 46 V HN 1.272 nan 8.190 nan 0.000 0.453 47 R N 0.000 120.530 120.500 0.050 0.000 0.000 47 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 47 R CA 0.000 56.123 56.100 0.039 0.000 0.000 47 R CB 0.000 30.318 30.300 0.031 0.000 0.000 47 R HN 0.000 nan 8.270 nan 0.000 0.000