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 3kiw_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 1.753 122.160 120.400 0.012 0.000 2.412 2 K HA 0.332 4.652 4.320 -0.000 0.000 0.281 2 K C -0.666 175.949 176.600 0.024 0.000 1.027 2 K CA -0.184 56.110 56.287 0.013 0.000 0.989 2 K CB 0.743 33.245 32.500 0.004 0.000 0.935 2 K HN 0.509 nan 8.250 nan 0.000 0.475 3 R N 1.257 121.779 120.500 0.037 0.000 2.606 3 R HA 0.088 4.428 4.340 -0.000 0.000 0.249 3 R C 1.545 177.888 176.300 0.073 0.000 1.127 3 R CA 0.011 56.146 56.100 0.058 0.000 1.133 3 R CB 0.444 30.792 30.300 0.080 0.000 1.243 3 R HN 0.959 nan 8.270 nan 0.000 0.558 4 T N -1.682 112.932 114.554 0.100 0.000 2.720 4 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 4 T C 0.595 175.413 174.700 0.197 0.000 1.037 4 T CA 0.656 62.831 62.100 0.125 0.000 1.144 4 T CB -0.042 68.903 68.868 0.129 0.000 0.864 4 T HN 0.552 nan 8.240 nan 0.000 0.444 5 W N 2.572 123.877 121.300 0.008 0.000 2.358 5 W HA 0.392 5.052 4.660 0.000 0.000 0.307 5 W C -1.025 175.501 176.519 0.011 0.000 1.203 5 W CA -0.875 56.476 57.345 0.010 0.000 1.279 5 W CB 0.613 30.076 29.460 0.006 0.000 1.264 5 W HN 0.253 nan 8.180 nan 0.000 0.474 6 Q N 7.938 127.351 119.800 -0.644 0.000 2.907 6 Q HA 0.189 4.529 4.340 -0.000 0.000 0.262 6 Q C -2.035 173.441 176.000 -0.872 0.000 0.997 6 Q CA -1.665 53.788 55.803 -0.582 0.000 0.797 6 Q CB 0.792 29.361 28.738 -0.283 0.000 1.228 6 Q HN 0.399 nan 8.270 nan 0.000 0.466 7 P HA -0.145 nan 4.420 nan 0.000 0.261 7 P C -0.384 176.683 177.300 -0.389 0.000 1.158 7 P CA 0.690 63.288 63.100 -0.836 0.000 0.758 7 P CB 0.511 32.068 31.700 -0.237 0.000 0.763 8 N N 2.286 120.820 118.700 -0.275 0.000 2.655 8 N HA 0.123 4.863 4.740 -0.000 0.000 0.277 8 N C 0.925 176.409 175.510 -0.043 0.000 1.177 8 N CA -0.723 52.248 53.050 -0.132 0.000 0.882 8 N CB 1.012 39.416 38.487 -0.139 0.000 1.481 8 N HN 0.079 nan 8.380 nan 0.000 0.547 9 R N 1.668 122.167 120.500 -0.002 0.000 2.083 9 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 9 R C 2.140 178.464 176.300 0.040 0.000 1.137 9 R CA 1.545 57.668 56.100 0.038 0.000 0.951 9 R CB -0.172 30.151 30.300 0.037 0.000 0.851 9 R HN 0.571 nan 8.270 nan 0.000 0.434 10 R N 1.337 121.848 120.500 0.018 0.000 2.080 10 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 10 R C 2.173 178.487 176.300 0.024 0.000 1.137 10 R CA 2.053 58.165 56.100 0.019 0.000 0.943 10 R CB -0.132 30.171 30.300 0.005 0.000 0.846 10 R HN -0.077 nan 8.270 nan 0.000 0.431 11 K N 0.960 121.366 120.400 0.010 0.000 1.987 11 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 11 K C 2.107 178.744 176.600 0.062 0.000 1.051 11 K CA 2.317 58.611 56.287 0.012 0.000 0.942 11 K CB -0.535 31.954 32.500 -0.017 0.000 0.722 11 K HN 0.185 nan 8.250 nan 0.000 0.444 12 R N -0.401 120.169 120.500 0.116 0.000 2.113 12 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 12 R C 2.114 178.548 176.300 0.223 0.000 1.142 12 R CA 1.999 58.246 56.100 0.245 0.000 0.953 12 R CB -0.620 29.821 30.300 0.236 0.000 0.860 12 R HN 0.367 nan 8.270 nan 0.000 0.438 13 A N 0.797 123.698 122.820 0.135 0.000 1.872 13 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 13 A C 1.942 179.576 177.584 0.084 0.000 1.187 13 A CA 1.340 53.447 52.037 0.116 0.000 0.614 13 A CB -0.310 18.743 19.000 0.088 0.000 0.826 13 A HN 0.267 nan 8.150 nan 0.000 0.442 14 K N -0.685 119.744 120.400 0.050 0.000 2.147 14 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 14 K C 1.978 178.564 176.600 -0.023 0.000 1.049 14 K CA 1.735 58.031 56.287 0.015 0.000 0.936 14 K CB -0.366 32.136 32.500 0.003 0.000 0.722 14 K HN 0.494 nan 8.250 nan 0.000 0.446 15 T N -0.007 114.513 114.554 -0.057 0.000 2.814 15 T HA -0.029 4.321 4.350 -0.000 0.000 0.254 15 T C 1.286 175.797 174.700 -0.315 0.000 1.037 15 T CA 0.840 62.797 62.100 -0.237 0.000 1.143 15 T CB -0.044 68.579 68.868 -0.409 0.000 0.866 15 T HN 0.319 nan 8.240 nan 0.000 0.431 16 H N 0.283 119.384 119.070 0.052 0.000 2.542 16 H HA 0.381 4.937 4.556 -0.000 0.000 0.283 16 H C 1.210 176.574 175.328 0.059 0.000 1.059 16 H CA -0.419 55.660 56.048 0.051 0.000 1.162 16 H CB -0.082 29.719 29.762 0.064 0.000 1.539 16 H HN 0.273 nan 8.280 nan 0.000 0.543 17 G N 0.444 109.330 108.800 0.143 0.000 2.559 17 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.235 17 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.235 17 G C 0.700 175.682 174.900 0.137 0.000 1.266 17 G CA -0.378 44.809 45.100 0.145 0.000 0.847 17 G HN 0.287 nan 8.290 nan 0.000 0.583 18 F N 1.379 121.361 119.950 0.053 0.000 2.120 18 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 18 F C 2.793 178.612 175.800 0.031 0.000 1.095 18 F CA 1.908 59.932 58.000 0.042 0.000 1.249 18 F CB 0.044 39.065 39.000 0.036 0.000 0.995 18 F HN 0.477 nan 8.300 nan 0.000 0.480 19 R N 0.289 120.870 120.500 0.136 0.000 2.080 19 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 19 R C 2.527 178.777 176.300 -0.084 0.000 1.137 19 R CA 1.408 57.524 56.100 0.027 0.000 0.943 19 R CB -1.112 29.251 30.300 0.105 0.000 0.846 19 R HN 0.423 nan 8.270 nan 0.000 0.431 20 A N 1.491 124.287 122.820 -0.040 0.000 1.865 20 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 20 A C 2.093 179.619 177.584 -0.097 0.000 1.191 20 A CA 1.340 53.345 52.037 -0.053 0.000 0.623 20 A CB -0.445 18.536 19.000 -0.031 0.000 0.826 20 A HN 0.142 nan 8.150 nan 0.000 0.444 21 R N -1.058 119.369 120.500 -0.122 0.000 2.139 21 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 21 R C 1.979 178.159 176.300 -0.200 0.000 1.145 21 R CA 1.476 57.489 56.100 -0.144 0.000 0.976 21 R CB -0.650 29.558 30.300 -0.155 0.000 0.866 21 R HN 0.518 nan 8.270 nan 0.000 0.449 22 M N -0.136 119.285 119.600 -0.299 0.000 2.254 22 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 22 M C 2.027 178.245 176.300 -0.137 0.000 1.066 22 M CA 1.222 56.362 55.300 -0.266 0.000 1.123 22 M CB -0.597 31.786 32.600 -0.362 0.000 1.388 22 M HN 0.073 nan 8.290 nan 0.000 0.425 23 R N -0.582 119.856 120.500 -0.104 0.000 2.081 23 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 23 R C 1.265 177.534 176.300 -0.051 0.000 1.131 23 R CA 1.169 57.232 56.100 -0.062 0.000 0.960 23 R CB -0.572 29.700 30.300 -0.047 0.000 0.856 23 R HN 0.279 nan 8.270 nan 0.000 0.436 24 T N 1.207 115.728 114.554 -0.055 0.000 2.889 24 T HA 0.162 4.512 4.350 -0.000 0.000 0.291 24 T C -1.733 172.942 174.700 -0.041 0.000 0.995 24 T CA -2.442 59.633 62.100 -0.041 0.000 1.092 24 T CB 1.509 70.355 68.868 -0.037 0.000 0.954 24 T HN -0.045 nan 8.240 nan 0.000 0.506 25 P HA 0.053 nan 4.420 nan 0.000 0.219 25 P C 1.538 178.823 177.300 -0.024 0.000 1.150 25 P CA 1.016 64.100 63.100 -0.026 0.000 0.814 25 P CB -0.244 31.445 31.700 -0.018 0.000 0.787 26 G N 0.457 109.244 108.800 -0.021 0.000 2.422 26 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 26 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 26 G C 1.868 176.757 174.900 -0.020 0.000 1.146 26 G CA 0.930 46.020 45.100 -0.016 0.000 0.769 26 G HN 0.377 nan 8.290 nan 0.000 0.547 27 G N 0.355 109.136 108.800 -0.032 0.000 2.402 27 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 27 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 27 G C 1.895 176.762 174.900 -0.055 0.000 1.162 27 G CA 0.637 45.712 45.100 -0.042 0.000 0.777 27 G HN 0.406 nan 8.290 nan 0.000 0.539 28 R N 0.099 120.562 120.500 -0.062 0.000 2.117 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.243 28 R C 2.570 178.851 176.300 -0.033 0.000 1.143 28 R CA 1.193 57.255 56.100 -0.064 0.000 0.968 28 R CB -0.132 30.136 30.300 -0.052 0.000 0.863 28 R HN 0.136 nan 8.270 nan 0.000 0.444 29 K N 0.418 120.805 120.400 -0.021 0.000 2.057 29 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 29 K C 2.147 178.747 176.600 -0.000 0.000 1.049 29 K CA 0.971 57.254 56.287 -0.007 0.000 0.931 29 K CB -0.441 32.056 32.500 -0.005 0.000 0.714 29 K HN 0.051 nan 8.250 nan 0.000 0.440 30 V N 2.092 122.004 119.914 -0.002 0.000 2.252 30 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 30 V C 2.542 178.646 176.094 0.017 0.000 1.056 30 V CA 1.699 64.004 62.300 0.009 0.000 1.022 30 V CB -0.587 31.243 31.823 0.011 0.000 0.641 30 V HN 0.190 nan 8.190 nan 0.000 0.445 31 L N -0.257 120.971 121.223 0.008 0.000 1.990 31 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 31 L C 2.686 179.580 176.870 0.040 0.000 1.072 31 L CA 2.232 57.090 54.840 0.030 0.000 0.755 31 L CB -0.710 41.348 42.059 -0.002 0.000 0.889 31 L HN 0.320 nan 8.230 nan 0.000 0.432 32 K N 0.261 120.675 120.400 0.024 0.000 2.001 32 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 32 K C 2.325 178.943 176.600 0.030 0.000 1.050 32 K CA 1.783 58.087 56.287 0.028 0.000 0.934 32 K CB -0.180 32.330 32.500 0.016 0.000 0.718 32 K HN 0.135 nan 8.250 nan 0.000 0.443 33 R N 0.365 120.878 120.500 0.023 0.000 2.134 33 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 33 R C 2.595 178.913 176.300 0.030 0.000 1.143 33 R CA 2.104 58.217 56.100 0.022 0.000 0.957 33 R CB -0.129 30.181 30.300 0.017 0.000 0.867 33 R HN 0.250 nan 8.270 nan 0.000 0.441 34 R N -0.385 120.138 120.500 0.038 0.000 2.075 34 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 34 R C 2.452 178.787 176.300 0.059 0.000 1.140 34 R CA 1.604 57.733 56.100 0.048 0.000 0.928 34 R CB -0.352 29.984 30.300 0.060 0.000 0.834 34 R HN 0.210 nan 8.270 nan 0.000 0.429 35 R N 0.410 120.950 120.500 0.067 0.000 2.136 35 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 35 R C 2.465 178.799 176.300 0.057 0.000 1.131 35 R CA 1.838 57.979 56.100 0.069 0.000 0.937 35 R CB -0.483 29.857 30.300 0.066 0.000 0.863 35 R HN 0.298 nan 8.270 nan 0.000 0.435 36 Q N 1.243 121.070 119.800 0.045 0.000 2.062 36 Q HA -0.253 4.088 4.340 -0.000 0.000 0.209 36 Q C 1.926 177.949 176.000 0.038 0.000 0.996 36 Q CA 2.016 57.841 55.803 0.036 0.000 0.859 36 Q CB -0.220 28.535 28.738 0.028 0.000 0.920 36 Q HN 0.291 nan 8.270 nan 0.000 0.415 37 K N -1.383 119.041 120.400 0.039 0.000 2.097 37 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 37 K C 0.744 177.376 176.600 0.053 0.000 1.049 37 K CA 1.452 57.761 56.287 0.036 0.000 0.933 37 K CB -0.138 32.378 32.500 0.027 0.000 0.717 37 K HN 0.441 nan 8.250 nan 0.000 0.442 38 G N 0.816 109.663 108.800 0.077 0.000 2.141 38 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.164 38 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.164 38 G C -0.545 174.467 174.900 0.186 0.000 1.009 38 G CA -0.403 44.770 45.100 0.122 0.000 0.677 38 G HN 0.092 nan 8.290 nan 0.000 0.508 39 R N -0.981 119.605 120.500 0.144 0.000 2.734 39 R HA 0.228 4.568 4.340 -0.000 0.000 0.266 39 R C 0.977 177.481 176.300 0.341 0.000 1.044 39 R CA -0.231 55.960 56.100 0.152 0.000 1.128 39 R CB 0.212 30.567 30.300 0.090 0.000 1.010 39 R HN 0.297 nan 8.270 nan 0.000 0.461 40 W N 0.991 122.294 121.300 0.005 0.000 2.737 40 W HA 0.100 4.760 4.660 -0.000 0.000 0.262 40 W C 0.221 176.745 176.519 0.007 0.000 1.282 40 W CA 0.117 57.464 57.345 0.004 0.000 1.386 40 W CB 0.083 29.542 29.460 -0.002 0.000 1.099 40 W HN 0.231 nan 8.180 nan 0.000 0.621 41 R N 0.473 121.107 120.500 0.224 0.000 2.435 41 R HA 0.289 4.630 4.340 -0.000 0.000 0.308 41 R C 0.857 177.227 176.300 0.117 0.000 0.975 41 R CA -0.224 55.961 56.100 0.141 0.000 0.867 41 R CB 1.133 31.497 30.300 0.107 0.000 1.171 41 R HN -0.093 nan 8.270 nan 0.000 0.470 42 L N 0.150 121.449 121.223 0.127 0.000 2.156 42 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 42 L C 0.474 177.423 176.870 0.133 0.000 1.095 42 L CA 1.109 56.030 54.840 0.135 0.000 0.770 42 L CB -0.025 42.144 42.059 0.184 0.000 0.914 42 L HN 0.501 nan 8.230 nan 0.000 0.439 43 T N -0.860 113.780 114.554 0.144 0.000 2.908 43 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 43 T C -2.402 172.354 174.700 0.094 0.000 1.034 43 T CA -1.173 61.011 62.100 0.139 0.000 1.010 43 T CB 2.123 71.114 68.868 0.205 0.000 1.068 43 T HN -0.233 nan 8.240 nan 0.000 0.481 44 P HA 0.274 nan 4.420 nan 0.000 0.263 44 P C -1.089 176.246 177.300 0.059 0.000 1.195 44 P CA -0.138 62.981 63.100 0.031 0.000 0.762 44 P CB 0.246 31.942 31.700 -0.007 0.000 0.799 45 A N 3.313 126.161 122.820 0.047 0.000 2.401 45 A HA 0.510 4.830 4.320 -0.000 0.000 0.259 45 A C -0.313 177.306 177.584 0.058 0.000 1.103 45 A CA 0.055 52.124 52.037 0.053 0.000 0.789 45 A CB 0.257 19.285 19.000 0.047 0.000 1.035 45 A HN 0.426 nan 8.150 nan 0.000 0.491 46 V N 3.824 123.775 119.914 0.062 0.000 2.850 46 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 46 V C -0.168 175.961 176.094 0.058 0.000 1.467 46 V CA -0.575 61.766 62.300 0.069 0.000 0.926 46 V CB 1.639 33.517 31.823 0.093 0.000 1.131 46 V HN 1.268 nan 8.190 nan 0.000 0.453 47 R N 0.000 120.529 120.500 0.049 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 0.038 0.000 0.000 47 R CB 0.000 30.318 30.300 0.030 0.000 0.000 47 R HN 0.000 nan 8.270 nan 0.000 0.000