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 1k73_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 0.000 176.277 176.300 -0.039 0.000 0.893 4 R CA 0.000 56.061 56.100 -0.066 0.000 0.921 4 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 5 E N 1.036 121.203 120.200 -0.054 0.000 2.222 5 E HA 0.234 4.584 4.350 -0.000 0.000 0.267 5 E C -0.977 175.620 176.600 -0.005 0.000 0.884 5 E CA -0.651 55.737 56.400 -0.020 0.000 0.764 5 E CB 1.888 31.572 29.700 -0.026 0.000 1.169 5 E HN 0.567 nan 8.360 nan 0.000 0.413 6 C N 5.141 124.465 119.300 0.040 0.000 2.648 6 C HA 0.042 4.502 4.460 -0.000 0.000 0.406 6 C C 0.986 175.996 174.990 0.033 0.000 1.406 6 C CA -0.335 58.727 59.018 0.073 0.000 1.610 6 C CB -0.915 26.910 27.740 0.142 0.000 2.451 6 C HN 0.736 nan 8.230 nan 0.000 0.608 7 D N 3.037 123.430 120.400 -0.010 0.000 2.411 7 D HA -0.089 4.551 4.640 -0.000 0.000 0.226 7 D C 0.844 177.141 176.300 -0.004 0.000 0.988 7 D CA 1.277 55.257 54.000 -0.034 0.000 0.938 7 D CB 0.079 40.846 40.800 -0.055 0.000 0.883 7 D HN 0.906 nan 8.370 nan 0.000 0.525 8 Y N 0.118 120.361 120.300 -0.095 0.000 2.488 8 Y HA -0.042 4.508 4.550 -0.000 0.000 0.262 8 Y C 2.462 178.346 175.900 -0.027 0.000 1.108 8 Y CA 0.774 58.858 58.100 -0.026 0.000 1.299 8 Y CB -0.465 38.060 38.460 0.109 0.000 1.231 8 Y HN 0.122 nan 8.280 nan 0.000 0.507 9 C N -0.424 118.920 119.300 0.074 0.000 2.485 9 C HA 0.539 4.999 4.460 -0.000 0.000 0.277 9 C C 2.023 176.973 174.990 -0.068 0.000 1.376 9 C CA 0.745 59.717 59.018 -0.077 0.000 1.759 9 C CB -0.184 27.633 27.740 0.128 0.000 1.970 9 C HN 0.961 nan 8.230 nan 0.000 0.509 10 G N 0.685 109.484 108.800 -0.002 0.000 2.259 10 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 10 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 10 G C 0.345 175.256 174.900 0.017 0.000 1.001 10 G CA 0.727 45.818 45.100 -0.015 0.000 0.627 10 G HN 1.156 nan 8.290 nan 0.000 0.501 11 T N 0.059 114.645 114.554 0.053 0.000 2.748 11 T HA 0.453 4.803 4.350 -0.000 0.000 0.304 11 T C -0.104 174.629 174.700 0.054 0.000 1.041 11 T CA 0.228 62.364 62.100 0.060 0.000 1.033 11 T CB 1.197 70.120 68.868 0.092 0.000 0.995 11 T HN 0.148 nan 8.240 nan 0.000 0.536 12 D N 0.866 121.293 120.400 0.044 0.000 2.351 12 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 12 D C 0.204 176.534 176.300 0.049 0.000 1.137 12 D CA -0.037 53.984 54.000 0.035 0.000 0.879 12 D CB 0.781 41.596 40.800 0.024 0.000 1.181 12 D HN 0.494 nan 8.370 nan 0.000 0.448 13 I N 2.176 122.774 120.570 0.047 0.000 2.363 13 I HA -0.040 4.130 4.170 -0.000 0.000 0.292 13 I C 0.864 177.011 176.117 0.050 0.000 1.075 13 I CA -0.459 60.879 61.300 0.063 0.000 1.333 13 I CB 0.456 38.500 38.000 0.073 0.000 1.415 13 I HN 0.241 nan 8.210 nan 0.000 0.502 14 E N 11.015 131.247 120.200 0.052 0.000 2.585 14 E HA 0.030 4.380 4.350 -0.000 0.000 0.252 14 E C -2.119 174.506 176.600 0.041 0.000 0.981 14 E CA -1.138 55.287 56.400 0.041 0.000 0.943 14 E CB 0.352 30.076 29.700 0.040 0.000 0.923 14 E HN 0.233 nan 8.360 nan 0.000 0.486 15 P HA 0.017 nan 4.420 nan 0.000 0.266 15 P C 0.389 177.710 177.300 0.035 0.000 1.193 15 P CA 0.986 64.105 63.100 0.032 0.000 0.770 15 P CB 0.552 32.266 31.700 0.023 0.000 0.836 16 G N 0.885 109.708 108.800 0.039 0.000 2.246 16 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.273 16 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.273 16 G C -0.083 174.842 174.900 0.041 0.000 1.055 16 G CA 0.254 45.376 45.100 0.037 0.000 0.851 16 G HN 0.788 nan 8.290 nan 0.000 0.500 17 T N -1.399 113.187 114.554 0.054 0.000 2.853 17 T HA 0.876 5.226 4.350 -0.000 0.000 0.311 17 T C 0.430 175.180 174.700 0.083 0.000 1.307 17 T CA 0.796 62.932 62.100 0.060 0.000 1.019 17 T CB 1.873 70.775 68.868 0.056 0.000 1.264 17 T HN 2.207 nan 8.240 nan 0.000 0.497 18 G N 1.025 109.878 108.800 0.088 0.000 2.712 18 G HA2 0.139 4.099 3.960 -0.000 0.000 0.683 18 G HA3 0.139 4.099 3.960 -0.000 0.000 0.683 18 G C -0.734 174.241 174.900 0.125 0.000 1.320 18 G CA -0.470 44.704 45.100 0.123 0.000 0.847 18 G HN 0.901 nan 8.290 nan 0.000 0.553 19 T N 0.863 115.517 114.554 0.166 0.000 2.893 19 T HA 0.693 5.043 4.350 -0.000 0.000 0.291 19 T C 0.107 174.919 174.700 0.188 0.000 1.028 19 T CA -0.407 61.783 62.100 0.151 0.000 0.995 19 T CB 1.779 70.717 68.868 0.117 0.000 1.051 19 T HN 0.802 nan 8.240 nan 0.000 0.470 20 M N 3.673 123.323 119.600 0.083 0.000 2.125 20 M HA 0.552 5.032 4.480 -0.000 0.000 0.321 20 M C -1.743 174.604 176.300 0.078 0.000 0.983 20 M CA -0.903 54.357 55.300 -0.066 0.000 0.934 20 M CB 0.731 33.140 32.600 -0.319 0.000 1.542 20 M HN 0.658 nan 8.290 nan 0.000 0.424 21 F N 5.977 125.932 119.950 0.008 0.000 2.410 21 F HA 0.537 5.064 4.527 -0.000 0.000 0.349 21 F C -1.232 174.509 175.800 -0.099 0.000 1.117 21 F CA -0.543 57.444 58.000 -0.021 0.000 1.104 21 F CB 0.998 40.036 39.000 0.065 0.000 1.122 21 F HN 0.260 nan 8.300 nan 0.000 0.483 22 V N 7.039 126.472 119.914 -0.802 0.000 2.364 22 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 22 V C 0.440 175.932 176.094 -1.003 0.000 1.036 22 V CA -0.695 61.235 62.300 -0.618 0.000 0.880 22 V CB 0.352 31.976 31.823 -0.332 0.000 0.991 22 V HN 0.713 nan 8.190 nan 0.000 0.460 23 H N 3.159 121.882 119.070 -0.577 0.000 2.660 23 H HA 0.111 4.667 4.556 -0.000 0.000 0.374 23 H C 1.098 176.306 175.328 -0.200 0.000 1.291 23 H CA -0.023 55.821 56.048 -0.340 0.000 1.437 23 H CB 1.446 31.178 29.762 -0.050 0.000 1.509 23 H HN 0.557 nan 8.280 nan 0.000 0.614 24 K N 0.621 121.050 120.400 0.048 0.000 2.032 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 24 K C 1.306 177.918 176.600 0.022 0.000 1.048 24 K CA 2.181 58.483 56.287 0.024 0.000 0.927 24 K CB -0.166 32.369 32.500 0.059 0.000 0.712 24 K HN 0.648 nan 8.250 nan 0.000 0.441 25 D N -1.662 118.765 120.400 0.044 0.000 2.310 25 D HA -0.058 4.582 4.640 -0.000 0.000 0.212 25 D C 1.202 177.506 176.300 0.006 0.000 0.965 25 D CA 1.322 55.334 54.000 0.019 0.000 0.879 25 D CB 0.058 40.865 40.800 0.012 0.000 0.921 25 D HN 0.521 nan 8.370 nan 0.000 0.510 26 G N -0.814 107.991 108.800 0.009 0.000 2.229 26 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.189 26 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.189 26 G C 0.508 175.412 174.900 0.007 0.000 1.000 26 G CA 0.163 45.258 45.100 -0.007 0.000 0.663 26 G HN 0.768 nan 8.290 nan 0.000 0.493 27 A N 0.081 122.912 122.820 0.019 0.000 2.448 27 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 27 A C 0.547 178.215 177.584 0.139 0.000 1.080 27 A CA 1.561 53.601 52.037 0.004 0.000 0.779 27 A CB 0.355 19.251 19.000 -0.172 0.000 1.026 27 A HN 0.779 nan 8.150 nan 0.000 0.499 28 T N 1.148 115.772 114.554 0.118 0.000 2.841 28 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 28 T C -0.649 174.146 174.700 0.159 0.000 1.000 28 T CA -0.163 62.011 62.100 0.124 0.000 0.977 28 T CB 1.429 70.324 68.868 0.045 0.000 0.979 28 T HN 0.627 nan 8.240 nan 0.000 0.446 29 T N 3.223 117.853 114.554 0.126 0.000 2.906 29 T HA 0.347 4.697 4.350 -0.000 0.000 0.302 29 T C -0.919 173.676 174.700 -0.175 0.000 1.002 29 T CA -0.679 61.442 62.100 0.034 0.000 0.988 29 T CB 0.323 69.272 68.868 0.136 0.000 0.972 29 T HN 0.499 nan 8.240 nan 0.000 0.447 30 H N 1.903 120.883 119.070 -0.150 0.000 2.580 30 H HA 0.550 5.106 4.556 -0.000 0.000 0.322 30 H C -0.625 174.588 175.328 -0.192 0.000 1.082 30 H CA -0.280 55.728 56.048 -0.065 0.000 1.383 30 H CB 0.401 30.161 29.762 -0.004 0.000 1.450 30 H HN 0.463 nan 8.280 nan 0.000 0.505 31 F N 0.644 120.701 119.950 0.178 0.000 2.522 31 F HA 0.204 4.731 4.527 -0.000 0.000 0.324 31 F C 1.028 176.902 175.800 0.122 0.000 1.077 31 F CA -0.858 57.221 58.000 0.132 0.000 0.944 31 F CB 1.306 40.338 39.000 0.053 0.000 1.175 31 F HN 0.713 nan 8.300 nan 0.000 0.468 32 C N -1.329 118.162 119.300 0.319 0.000 2.634 32 C HA 0.499 4.959 4.460 -0.000 0.000 0.268 32 C C 0.571 175.664 174.990 0.171 0.000 1.322 32 C CA 0.225 59.370 59.018 0.211 0.000 1.737 32 C CB -1.548 26.301 27.740 0.181 0.000 1.976 32 C HN 0.726 nan 8.230 nan 0.000 0.547 33 S N -0.215 115.594 115.700 0.181 0.000 2.636 33 S HA 0.455 4.925 4.470 -0.000 0.000 0.268 33 S C 0.420 175.025 174.600 0.007 0.000 1.159 33 S CA 0.396 58.648 58.200 0.086 0.000 0.815 33 S CB 0.774 64.021 63.200 0.079 0.000 1.130 33 S HN 0.751 nan 8.310 nan 0.000 0.471 34 S N 0.839 116.509 115.700 -0.049 0.000 2.383 34 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 34 S C 1.698 176.221 174.600 -0.129 0.000 1.026 34 S CA 1.156 59.282 58.200 -0.125 0.000 0.981 34 S CB -0.749 62.390 63.200 -0.101 0.000 0.818 34 S HN 0.809 nan 8.310 nan 0.000 0.472 35 K N 0.595 120.954 120.400 -0.069 0.000 2.044 35 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 35 K C 2.105 178.705 176.600 -0.001 0.000 1.049 35 K CA 1.903 58.153 56.287 -0.062 0.000 0.927 35 K CB -0.627 31.817 32.500 -0.094 0.000 0.713 35 K HN 0.522 nan 8.250 nan 0.000 0.443 36 C N 1.157 120.499 119.300 0.069 0.000 2.453 36 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 36 C C 2.326 177.091 174.990 -0.374 0.000 1.262 36 C CA 0.798 59.844 59.018 0.047 0.000 1.718 36 C CB -0.788 27.160 27.740 0.348 0.000 2.031 36 C HN 0.588 nan 8.230 nan 0.000 0.480 37 E N 1.210 121.089 120.200 -0.536 0.000 2.049 37 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 37 E C 1.819 178.072 176.600 -0.580 0.000 1.007 37 E CA 1.313 57.078 56.400 -1.059 0.000 0.809 37 E CB -0.347 28.717 29.700 -1.060 0.000 0.749 37 E HN 0.609 nan 8.360 nan 0.000 0.450 38 N N 0.868 119.351 118.700 -0.361 0.000 2.166 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 38 N C 1.506 176.923 175.510 -0.155 0.000 1.019 38 N CA 1.114 54.027 53.050 -0.228 0.000 0.856 38 N CB -0.382 38.013 38.487 -0.154 0.000 0.993 38 N HN 0.165 nan 8.380 nan 0.000 0.426 39 N N 0.782 119.411 118.700 -0.118 0.000 2.244 39 N HA -0.022 4.718 4.740 -0.000 0.000 0.183 39 N C 1.709 177.208 175.510 -0.018 0.000 1.016 39 N CA 1.140 54.204 53.050 0.022 0.000 0.866 39 N CB -0.119 38.520 38.487 0.254 0.000 0.980 39 N HN 0.231 nan 8.380 nan 0.000 0.430 40 A N 0.772 123.445 122.820 -0.246 0.000 1.873 40 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 40 A C 1.591 179.146 177.584 -0.048 0.000 1.186 40 A CA 1.396 53.363 52.037 -0.116 0.000 0.616 40 A CB -0.400 18.481 19.000 -0.199 0.000 0.823 40 A HN 0.142 nan 8.150 nan 0.000 0.442 41 D N 0.050 120.364 120.400 -0.143 0.000 2.311 41 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 41 D C 1.555 177.824 176.300 -0.052 0.000 0.972 41 D CA 0.766 54.694 54.000 -0.120 0.000 0.887 41 D CB -0.173 40.518 40.800 -0.182 0.000 0.915 41 D HN 0.450 nan 8.370 nan 0.000 0.497 42 L N -0.533 120.674 121.223 -0.026 0.000 2.599 42 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 42 L C 1.572 178.463 176.870 0.034 0.000 1.141 42 L CA 0.428 55.272 54.840 0.006 0.000 0.877 42 L CB -0.111 41.962 42.059 0.024 0.000 1.009 42 L HN 0.099 nan 8.230 nan 0.000 0.447 43 G N 0.565 109.394 108.800 0.049 0.000 2.159 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 43 G C 0.325 175.283 174.900 0.097 0.000 0.977 43 G CA -0.186 44.956 45.100 0.070 0.000 0.652 43 G HN 0.355 nan 8.290 nan 0.000 0.531 44 R N 0.591 121.167 120.500 0.128 0.000 2.490 44 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 44 R C -0.008 176.412 176.300 0.200 0.000 1.069 44 R CA -0.181 56.008 56.100 0.149 0.000 1.080 44 R CB 0.711 31.117 30.300 0.177 0.000 1.030 44 R HN 0.456 nan 8.270 nan 0.000 0.491 45 E N 1.145 121.401 120.200 0.094 0.000 2.151 45 E HA 0.182 4.532 4.350 -0.000 0.000 0.275 45 E C 0.326 176.831 176.600 -0.159 0.000 0.936 45 E CA -0.395 56.009 56.400 0.007 0.000 0.777 45 E CB 1.764 31.451 29.700 -0.022 0.000 1.108 45 E HN 0.705 nan 8.360 nan 0.000 0.401 46 A N 4.243 126.779 122.820 -0.474 0.000 2.009 46 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 46 A C 1.868 179.195 177.584 -0.428 0.000 1.175 46 A CA 1.536 53.150 52.037 -0.706 0.000 0.651 46 A CB -0.406 17.938 19.000 -1.093 0.000 0.815 46 A HN 0.604 nan 8.150 nan 0.000 0.459 47 R N -0.347 119.982 120.500 -0.286 0.000 2.152 47 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 47 R C 0.735 176.936 176.300 -0.166 0.000 1.117 47 R CA 1.253 57.232 56.100 -0.202 0.000 0.981 47 R CB -0.419 29.798 30.300 -0.137 0.000 0.870 47 R HN 0.544 nan 8.270 nan 0.000 0.451 48 N N 0.615 119.228 118.700 -0.145 0.000 2.336 48 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 48 N C -0.019 175.427 175.510 -0.106 0.000 1.113 48 N CA 0.398 53.391 53.050 -0.094 0.000 0.858 48 N CB 0.540 39.000 38.487 -0.046 0.000 0.970 48 N HN 0.157 nan 8.380 nan 0.000 0.471 49 L N 1.255 122.347 121.223 -0.217 0.000 2.276 49 L HA 0.258 4.598 4.340 -0.000 0.000 0.286 49 L C 1.226 177.865 176.870 -0.385 0.000 1.024 49 L CA -0.294 54.366 54.840 -0.301 0.000 0.826 49 L CB 1.571 43.296 42.059 -0.557 0.000 1.211 49 L HN -0.094 nan 8.230 nan 0.000 0.422 50 E N 3.447 123.557 120.200 -0.150 0.000 2.267 50 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 50 E C 1.313 177.896 176.600 -0.029 0.000 0.998 50 E CA 1.460 57.820 56.400 -0.067 0.000 0.830 50 E CB 0.119 29.841 29.700 0.036 0.000 0.751 50 E HN 0.768 nan 8.360 nan 0.000 0.491 51 W N 0.458 121.768 121.300 0.018 0.000 2.863 51 W HA 0.160 4.820 4.660 -0.000 0.000 0.258 51 W C 0.189 176.721 176.519 0.022 0.000 1.298 51 W CA -0.019 57.339 57.345 0.022 0.000 1.451 51 W CB -0.729 28.750 29.460 0.032 0.000 1.107 51 W HN -0.291 nan 8.180 nan 0.000 0.641 52 T N 3.279 117.495 114.554 -0.563 0.000 2.870 52 T HA -0.032 4.318 4.350 -0.000 0.000 0.300 52 T C 0.739 175.316 174.700 -0.206 0.000 0.989 52 T CA 0.218 62.019 62.100 -0.499 0.000 1.139 52 T CB 1.294 69.711 68.868 -0.753 0.000 0.920 52 T HN -0.113 nan 8.240 nan 0.000 0.537 53 D N 2.386 122.727 120.400 -0.098 0.000 2.149 53 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 53 D C 2.149 178.391 176.300 -0.097 0.000 0.990 53 D CA 1.373 55.339 54.000 -0.057 0.000 0.839 53 D CB -0.211 40.578 40.800 -0.018 0.000 0.948 53 D HN 0.518 nan 8.370 nan 0.000 0.460 54 T N 0.450 114.915 114.554 -0.147 0.000 2.555 54 T HA -0.240 4.110 4.350 -0.000 0.000 0.264 54 T C 1.981 176.592 174.700 -0.147 0.000 1.083 54 T CA 2.218 64.224 62.100 -0.156 0.000 1.179 54 T CB -0.641 68.092 68.868 -0.225 0.000 0.863 54 T HN 0.233 nan 8.240 nan 0.000 0.412 55 A N 1.960 124.665 122.820 -0.193 0.000 1.958 55 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 55 A C 1.628 179.150 177.584 -0.104 0.000 1.178 55 A CA 1.350 53.292 52.037 -0.158 0.000 0.642 55 A CB -0.509 18.369 19.000 -0.203 0.000 0.816 55 A HN 0.457 nan 8.150 nan 0.000 0.453 56 R N 0.000 120.445 120.500 -0.092 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.069 56.100 -0.052 0.000 0.000 56 R CB 0.000 30.282 30.300 -0.031 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000