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 1nji_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 4 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 5 E N 1.152 121.319 120.200 -0.055 0.000 2.210 5 E HA 0.209 4.559 4.350 -0.000 0.000 0.266 5 E C -0.930 175.664 176.600 -0.010 0.000 0.883 5 E CA -0.633 55.753 56.400 -0.022 0.000 0.761 5 E CB 1.805 31.489 29.700 -0.028 0.000 1.156 5 E HN 0.593 nan 8.360 nan 0.000 0.412 6 C N 5.422 124.743 119.300 0.034 0.000 2.616 6 C HA 0.015 4.475 4.460 -0.000 0.000 0.402 6 C C 0.961 175.965 174.990 0.024 0.000 1.436 6 C CA -0.282 58.775 59.018 0.064 0.000 1.521 6 C CB -0.985 26.833 27.740 0.131 0.000 2.413 6 C HN 0.725 nan 8.230 nan 0.000 0.617 7 D N 3.104 123.492 120.400 -0.020 0.000 2.407 7 D HA -0.077 4.563 4.640 -0.000 0.000 0.234 7 D C 0.797 177.090 176.300 -0.012 0.000 1.029 7 D CA 1.220 55.195 54.000 -0.041 0.000 0.937 7 D CB 0.087 40.853 40.800 -0.057 0.000 0.882 7 D HN 0.914 nan 8.370 nan 0.000 0.531 8 Y N 0.049 120.282 120.300 -0.113 0.000 2.687 8 Y HA -0.039 4.511 4.550 -0.000 0.000 0.246 8 Y C 2.433 178.311 175.900 -0.038 0.000 1.061 8 Y CA 0.666 58.738 58.100 -0.048 0.000 1.400 8 Y CB -0.453 38.045 38.460 0.065 0.000 1.325 8 Y HN 0.117 nan 8.280 nan 0.000 0.498 9 C N -0.378 118.971 119.300 0.082 0.000 2.485 9 C HA 0.534 4.994 4.460 -0.000 0.000 0.278 9 C C 2.036 176.986 174.990 -0.066 0.000 1.356 9 C CA 0.714 59.692 59.018 -0.067 0.000 1.747 9 C CB -0.238 27.586 27.740 0.141 0.000 2.001 9 C HN 0.978 nan 8.230 nan 0.000 0.501 10 G N 0.668 109.465 108.800 -0.004 0.000 2.232 10 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.226 10 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.226 10 G C 0.293 175.203 174.900 0.017 0.000 0.996 10 G CA 0.697 45.787 45.100 -0.016 0.000 0.626 10 G HN 1.134 nan 8.290 nan 0.000 0.509 11 T N -0.073 114.514 114.554 0.054 0.000 2.813 11 T HA 0.468 4.818 4.350 -0.000 0.000 0.297 11 T C -0.090 174.642 174.700 0.054 0.000 1.036 11 T CA 0.103 62.240 62.100 0.061 0.000 1.044 11 T CB 1.332 70.256 68.868 0.094 0.000 0.993 11 T HN 0.129 nan 8.240 nan 0.000 0.535 12 D N 0.932 121.358 120.400 0.044 0.000 2.389 12 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 12 D C 0.176 176.506 176.300 0.050 0.000 1.128 12 D CA 0.028 54.049 54.000 0.035 0.000 0.884 12 D CB 0.736 41.551 40.800 0.025 0.000 1.194 12 D HN 0.498 nan 8.370 nan 0.000 0.441 13 I N 2.242 122.841 120.570 0.048 0.000 2.308 13 I HA -0.035 4.135 4.170 -0.000 0.000 0.293 13 I C 0.810 176.959 176.117 0.052 0.000 1.078 13 I CA -0.513 60.825 61.300 0.065 0.000 1.292 13 I CB 0.476 38.523 38.000 0.078 0.000 1.423 13 I HN 0.235 nan 8.210 nan 0.000 0.493 14 E N 10.955 131.187 120.200 0.053 0.000 2.729 14 E HA -0.004 4.346 4.350 -0.000 0.000 0.246 14 E C -2.085 174.541 176.600 0.043 0.000 0.984 14 E CA -1.026 55.399 56.400 0.043 0.000 0.951 14 E CB 0.301 30.026 29.700 0.042 0.000 0.914 14 E HN 0.235 nan 8.360 nan 0.000 0.509 15 P HA 0.005 nan 4.420 nan 0.000 0.266 15 P C 0.459 177.781 177.300 0.036 0.000 1.186 15 P CA 1.011 64.132 63.100 0.035 0.000 0.767 15 P CB 0.571 32.286 31.700 0.025 0.000 0.820 16 G N 0.846 109.670 108.800 0.040 0.000 2.198 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.257 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.257 16 G C -0.036 174.889 174.900 0.042 0.000 1.042 16 G CA 0.294 45.416 45.100 0.037 0.000 0.791 16 G HN 0.786 nan 8.290 nan 0.000 0.502 17 T N -1.345 113.241 114.554 0.054 0.000 2.821 17 T HA 0.891 5.241 4.350 -0.000 0.000 0.306 17 T C 0.477 175.227 174.700 0.083 0.000 1.313 17 T CA 0.789 62.925 62.100 0.060 0.000 1.012 17 T CB 1.921 70.823 68.868 0.056 0.000 1.298 17 T HN 2.171 nan 8.240 nan 0.000 0.502 18 G N 0.934 109.786 108.800 0.087 0.000 2.712 18 G HA2 0.137 4.097 3.960 -0.000 0.000 0.683 18 G HA3 0.137 4.097 3.960 -0.000 0.000 0.683 18 G C -0.725 174.247 174.900 0.121 0.000 1.320 18 G CA -0.434 44.738 45.100 0.121 0.000 0.847 18 G HN 0.909 nan 8.290 nan 0.000 0.553 19 T N 0.570 115.222 114.554 0.164 0.000 2.906 19 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 19 T C 0.004 174.808 174.700 0.173 0.000 1.061 19 T CA -0.370 61.817 62.100 0.145 0.000 1.000 19 T CB 1.806 70.745 68.868 0.118 0.000 1.103 19 T HN 0.861 nan 8.240 nan 0.000 0.486 20 M N 3.499 123.139 119.600 0.067 0.000 2.085 20 M HA 0.536 5.016 4.480 -0.000 0.000 0.309 20 M C -1.769 174.565 176.300 0.058 0.000 0.947 20 M CA -0.881 54.369 55.300 -0.083 0.000 0.918 20 M CB 0.693 33.080 32.600 -0.355 0.000 1.504 20 M HN 0.655 nan 8.290 nan 0.000 0.420 21 F N 5.954 125.920 119.950 0.025 0.000 2.411 21 F HA 0.503 5.030 4.527 -0.000 0.000 0.350 21 F C -1.126 174.625 175.800 -0.082 0.000 1.114 21 F CA -0.436 57.559 58.000 -0.009 0.000 1.135 21 F CB 0.918 39.968 39.000 0.083 0.000 1.120 21 F HN 0.269 nan 8.300 nan 0.000 0.495 22 V N 7.119 126.548 119.914 -0.808 0.000 2.364 22 V HA 0.189 4.309 4.120 -0.000 0.000 0.272 22 V C 0.427 175.956 176.094 -0.942 0.000 1.036 22 V CA -0.688 61.258 62.300 -0.589 0.000 0.880 22 V CB 0.289 31.913 31.823 -0.331 0.000 0.991 22 V HN 0.692 nan 8.190 nan 0.000 0.460 23 H N 3.191 121.956 119.070 -0.508 0.000 2.671 23 H HA 0.117 4.673 4.556 -0.000 0.000 0.372 23 H C 1.096 176.329 175.328 -0.160 0.000 1.227 23 H CA -0.061 55.828 56.048 -0.265 0.000 1.426 23 H CB 1.463 31.230 29.762 0.008 0.000 1.480 23 H HN 0.563 nan 8.280 nan 0.000 0.611 24 K N 0.753 121.199 120.400 0.077 0.000 2.020 24 K HA -0.212 4.107 4.320 -0.000 0.000 0.212 24 K C 1.283 177.904 176.600 0.035 0.000 1.050 24 K CA 2.321 58.633 56.287 0.042 0.000 0.929 24 K CB -0.183 32.361 32.500 0.073 0.000 0.714 24 K HN 0.663 nan 8.250 nan 0.000 0.443 25 D N -1.813 118.622 120.400 0.059 0.000 2.350 25 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 25 D C 1.203 177.513 176.300 0.016 0.000 0.968 25 D CA 1.287 55.305 54.000 0.030 0.000 0.894 25 D CB 0.104 40.918 40.800 0.023 0.000 0.909 25 D HN 0.542 nan 8.370 nan 0.000 0.520 26 G N -0.734 108.079 108.800 0.022 0.000 2.231 26 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.206 26 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.206 26 G C 0.550 175.462 174.900 0.020 0.000 0.996 26 G CA 0.176 45.278 45.100 0.004 0.000 0.645 26 G HN 0.782 nan 8.290 nan 0.000 0.498 27 A N 0.106 122.947 122.820 0.035 0.000 2.547 27 A HA 0.574 4.894 4.320 -0.000 0.000 0.233 27 A C 0.567 178.247 177.584 0.160 0.000 1.067 27 A CA 1.731 53.782 52.037 0.024 0.000 0.763 27 A CB 0.258 19.164 19.000 -0.157 0.000 1.007 27 A HN 0.852 nan 8.150 nan 0.000 0.506 28 T N 1.162 115.801 114.554 0.141 0.000 2.861 28 T HA 0.620 4.970 4.350 -0.000 0.000 0.287 28 T C -0.657 174.161 174.700 0.197 0.000 1.003 28 T CA -0.177 62.015 62.100 0.154 0.000 0.977 28 T CB 1.468 70.381 68.868 0.075 0.000 0.996 28 T HN 0.636 nan 8.240 nan 0.000 0.448 29 T N 3.232 117.893 114.554 0.179 0.000 2.906 29 T HA 0.343 4.693 4.350 -0.000 0.000 0.302 29 T C -0.913 173.720 174.700 -0.113 0.000 1.002 29 T CA -0.676 61.477 62.100 0.090 0.000 0.988 29 T CB 0.311 69.290 68.868 0.184 0.000 0.972 29 T HN 0.492 nan 8.240 nan 0.000 0.447 30 H N 1.992 120.983 119.070 -0.131 0.000 2.620 30 H HA 0.516 5.072 4.556 -0.000 0.000 0.313 30 H C -0.584 174.624 175.328 -0.201 0.000 1.075 30 H CA -0.315 55.696 56.048 -0.061 0.000 1.397 30 H CB 0.280 30.039 29.762 -0.005 0.000 1.446 30 H HN 0.454 nan 8.280 nan 0.000 0.493 31 F N 0.803 120.855 119.950 0.171 0.000 2.492 31 F HA 0.190 4.717 4.527 -0.000 0.000 0.327 31 F C 1.192 177.063 175.800 0.119 0.000 1.079 31 F CA -0.844 57.233 58.000 0.128 0.000 0.967 31 F CB 1.220 40.249 39.000 0.050 0.000 1.169 31 F HN 0.718 nan 8.300 nan 0.000 0.472 32 C N -1.207 118.279 119.300 0.311 0.000 2.533 32 C HA 0.440 4.900 4.460 -0.000 0.000 0.272 32 C C 0.714 175.808 174.990 0.174 0.000 1.371 32 C CA 0.355 59.498 59.018 0.209 0.000 1.758 32 C CB -1.406 26.445 27.740 0.184 0.000 1.972 32 C HN 0.754 nan 8.230 nan 0.000 0.522 33 S N -0.162 115.651 115.700 0.187 0.000 2.636 33 S HA 0.468 4.938 4.470 -0.000 0.000 0.268 33 S C 0.468 175.084 174.600 0.027 0.000 1.159 33 S CA 0.398 58.656 58.200 0.096 0.000 0.815 33 S CB 0.798 64.049 63.200 0.085 0.000 1.130 33 S HN 0.771 nan 8.310 nan 0.000 0.471 34 S N 0.947 116.627 115.700 -0.033 0.000 2.368 34 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 34 S C 1.749 176.282 174.600 -0.111 0.000 1.029 34 S CA 1.157 59.292 58.200 -0.108 0.000 0.988 34 S CB -0.860 62.286 63.200 -0.090 0.000 0.838 34 S HN 0.811 nan 8.310 nan 0.000 0.462 35 K N 0.637 121.003 120.400 -0.056 0.000 2.059 35 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 35 K C 2.162 178.772 176.600 0.018 0.000 1.050 35 K CA 2.055 58.314 56.287 -0.046 0.000 0.927 35 K CB -0.706 31.745 32.500 -0.081 0.000 0.714 35 K HN 0.543 nan 8.250 nan 0.000 0.447 36 C N 1.003 120.360 119.300 0.094 0.000 2.453 36 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 36 C C 2.356 177.148 174.990 -0.331 0.000 1.262 36 C CA 0.804 59.865 59.018 0.071 0.000 1.718 36 C CB -0.840 27.116 27.740 0.359 0.000 2.031 36 C HN 0.590 nan 8.230 nan 0.000 0.480 37 E N 1.162 121.088 120.200 -0.457 0.000 2.049 37 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 37 E C 1.872 178.131 176.600 -0.568 0.000 1.007 37 E CA 1.361 57.156 56.400 -1.009 0.000 0.809 37 E CB -0.334 28.795 29.700 -0.952 0.000 0.749 37 E HN 0.615 nan 8.360 nan 0.000 0.450 38 N N 0.856 119.349 118.700 -0.345 0.000 2.120 38 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 38 N C 1.543 176.966 175.510 -0.145 0.000 1.024 38 N CA 1.132 54.051 53.050 -0.218 0.000 0.852 38 N CB -0.439 37.962 38.487 -0.144 0.000 1.003 38 N HN 0.153 nan 8.380 nan 0.000 0.424 39 N N 0.881 119.521 118.700 -0.099 0.000 2.223 39 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 39 N C 1.707 177.213 175.510 -0.005 0.000 1.016 39 N CA 1.188 54.259 53.050 0.036 0.000 0.863 39 N CB -0.155 38.492 38.487 0.266 0.000 0.983 39 N HN 0.246 nan 8.380 nan 0.000 0.429 40 A N 0.842 123.525 122.820 -0.229 0.000 1.873 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 40 A C 1.640 179.196 177.584 -0.047 0.000 1.186 40 A CA 1.431 53.407 52.037 -0.102 0.000 0.616 40 A CB -0.475 18.421 19.000 -0.174 0.000 0.823 40 A HN 0.144 nan 8.150 nan 0.000 0.442 41 D N 0.053 120.365 120.400 -0.146 0.000 2.265 41 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 41 D C 1.551 177.818 176.300 -0.055 0.000 0.977 41 D CA 0.844 54.769 54.000 -0.125 0.000 0.871 41 D CB -0.192 40.497 40.800 -0.184 0.000 0.925 41 D HN 0.454 nan 8.370 nan 0.000 0.485 42 L N -0.511 120.696 121.223 -0.026 0.000 2.599 42 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 42 L C 1.575 178.465 176.870 0.033 0.000 1.141 42 L CA 0.403 55.247 54.840 0.006 0.000 0.877 42 L CB -0.120 41.954 42.059 0.025 0.000 1.009 42 L HN 0.090 nan 8.230 nan 0.000 0.447 43 G N 0.540 109.367 108.800 0.046 0.000 2.143 43 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 43 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 43 G C 0.319 175.275 174.900 0.093 0.000 0.981 43 G CA -0.184 44.956 45.100 0.067 0.000 0.665 43 G HN 0.359 nan 8.290 nan 0.000 0.528 44 R N 0.549 121.124 120.500 0.125 0.000 2.490 44 R HA 0.498 4.838 4.340 -0.000 0.000 0.278 44 R C -0.004 176.408 176.300 0.187 0.000 1.069 44 R CA -0.193 55.992 56.100 0.143 0.000 1.080 44 R CB 0.704 31.107 30.300 0.171 0.000 1.030 44 R HN 0.462 nan 8.270 nan 0.000 0.491 45 E N 1.260 121.508 120.200 0.080 0.000 2.151 45 E HA 0.180 4.530 4.350 -0.000 0.000 0.275 45 E C 0.357 176.852 176.600 -0.175 0.000 0.936 45 E CA -0.386 56.009 56.400 -0.008 0.000 0.777 45 E CB 1.752 31.433 29.700 -0.030 0.000 1.108 45 E HN 0.706 nan 8.360 nan 0.000 0.401 46 A N 4.403 126.929 122.820 -0.490 0.000 1.971 46 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 46 A C 1.897 179.223 177.584 -0.429 0.000 1.182 46 A CA 1.635 53.244 52.037 -0.713 0.000 0.649 46 A CB -0.441 17.926 19.000 -1.054 0.000 0.818 46 A HN 0.617 nan 8.150 nan 0.000 0.458 47 R N -0.400 119.927 120.500 -0.288 0.000 2.120 47 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 47 R C 0.822 177.022 176.300 -0.167 0.000 1.123 47 R CA 1.308 57.288 56.100 -0.201 0.000 0.975 47 R CB -0.472 29.746 30.300 -0.137 0.000 0.866 47 R HN 0.579 nan 8.270 nan 0.000 0.446 48 N N 0.631 119.242 118.700 -0.149 0.000 2.398 48 N HA 0.062 4.802 4.740 -0.000 0.000 0.188 48 N C 0.062 175.504 175.510 -0.115 0.000 1.122 48 N CA 0.409 53.399 53.050 -0.100 0.000 0.866 48 N CB 0.496 38.952 38.487 -0.052 0.000 0.970 48 N HN 0.163 nan 8.380 nan 0.000 0.462 49 L N 1.313 122.401 121.223 -0.226 0.000 2.262 49 L HA 0.247 4.587 4.340 -0.000 0.000 0.288 49 L C 1.223 177.861 176.870 -0.387 0.000 1.035 49 L CA -0.278 54.372 54.840 -0.316 0.000 0.820 49 L CB 1.494 43.198 42.059 -0.592 0.000 1.204 49 L HN -0.091 nan 8.230 nan 0.000 0.424 50 E N 3.491 123.597 120.200 -0.156 0.000 2.331 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 50 E C 1.290 177.876 176.600 -0.024 0.000 1.008 50 E CA 1.356 57.715 56.400 -0.069 0.000 0.843 50 E CB 0.122 29.842 29.700 0.034 0.000 0.761 50 E HN 0.763 nan 8.360 nan 0.000 0.507 51 W N 0.503 121.813 121.300 0.017 0.000 3.003 51 W HA 0.158 4.818 4.660 -0.000 0.000 0.257 51 W C 0.101 176.633 176.519 0.022 0.000 1.308 51 W CA -0.019 57.339 57.345 0.022 0.000 1.529 51 W CB -0.701 28.778 29.460 0.032 0.000 1.115 51 W HN -0.288 nan 8.180 nan 0.000 0.659 52 T N 3.194 117.429 114.554 -0.532 0.000 2.851 52 T HA -0.020 4.330 4.350 -0.000 0.000 0.298 52 T C 0.722 175.307 174.700 -0.192 0.000 0.977 52 T CA 0.122 61.946 62.100 -0.461 0.000 1.126 52 T CB 1.388 69.830 68.868 -0.711 0.000 0.916 52 T HN -0.127 nan 8.240 nan 0.000 0.529 53 D N 2.383 122.729 120.400 -0.091 0.000 2.133 53 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 53 D C 2.138 178.382 176.300 -0.093 0.000 0.997 53 D CA 1.384 55.353 54.000 -0.052 0.000 0.840 53 D CB -0.198 40.593 40.800 -0.014 0.000 0.947 53 D HN 0.518 nan 8.370 nan 0.000 0.452 54 T N 0.446 114.914 114.554 -0.142 0.000 2.555 54 T HA -0.247 4.103 4.350 -0.000 0.000 0.264 54 T C 1.975 176.588 174.700 -0.144 0.000 1.083 54 T CA 2.254 64.262 62.100 -0.153 0.000 1.179 54 T CB -0.674 68.060 68.868 -0.223 0.000 0.863 54 T HN 0.233 nan 8.240 nan 0.000 0.412 55 A N 2.030 124.737 122.820 -0.189 0.000 1.927 55 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 55 A C 1.633 179.156 177.584 -0.102 0.000 1.185 55 A CA 1.395 53.338 52.037 -0.156 0.000 0.639 55 A CB -0.549 18.331 19.000 -0.199 0.000 0.820 55 A HN 0.463 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.446 120.500 -0.090 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.070 56.100 -0.050 0.000 0.000 56 R CB 0.000 30.283 30.300 -0.029 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000