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 1ovo_1_D DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcPKDY RPVcGSDNKT YSNKcNFcNA VVESNGTLTL DATA SEQUENCE NHFGKc 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.014 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 A N 3.933 126.762 122.820 0.016 0.000 2.287 2 A HA 1.021 5.341 4.320 -0.000 0.000 0.317 2 A C -0.414 177.185 177.584 0.025 0.000 1.220 2 A CA 0.238 52.287 52.037 0.019 0.000 0.835 2 A CB 1.177 20.186 19.000 0.015 0.000 1.180 2 A HN 1.477 nan 8.150 nan 0.000 0.500 3 A N 1.835 124.674 122.820 0.031 0.000 2.423 3 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 3 A C -0.839 176.781 177.584 0.060 0.000 1.104 3 A CA -0.529 51.534 52.037 0.043 0.000 0.757 3 A CB 1.374 20.399 19.000 0.041 0.000 1.313 3 A HN 1.036 nan 8.150 nan 0.000 0.423 4 V N 2.197 122.163 119.914 0.087 0.000 2.383 4 V HA 0.587 4.707 4.120 -0.000 0.000 0.275 4 V C 0.309 176.520 176.094 0.195 0.000 1.036 4 V CA 0.371 62.761 62.300 0.150 0.000 0.889 4 V CB 0.779 32.718 31.823 0.193 0.000 0.985 4 V HN 1.158 nan 8.190 nan 0.000 0.459 5 S N 4.508 120.339 115.700 0.219 0.000 2.697 5 S HA 0.868 5.338 4.470 -0.000 0.000 0.289 5 S C -1.072 173.698 174.600 0.285 0.000 1.149 5 S CA -0.837 57.476 58.200 0.188 0.000 0.850 5 S CB 2.210 65.475 63.200 0.108 0.000 1.151 5 S HN 0.357 nan 8.310 nan 0.000 0.491 6 V N 1.485 121.517 119.914 0.196 0.000 2.531 6 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 6 V C -0.938 175.236 176.094 0.134 0.000 1.034 6 V CA -0.689 61.729 62.300 0.197 0.000 0.865 6 V CB 1.643 33.580 31.823 0.189 0.000 0.995 6 V HN 0.992 nan 8.190 nan 0.000 0.424 7 D N 2.666 123.141 120.400 0.125 0.000 2.295 7 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 7 D C 0.069 176.448 176.300 0.132 0.000 1.154 7 D CA -0.121 53.945 54.000 0.110 0.000 0.857 7 D CB 1.582 42.444 40.800 0.104 0.000 1.117 7 D HN 0.650 nan 8.370 nan 0.000 0.468 8 c N 2.776 121.436 118.600 0.101 0.000 2.760 8 c HA 0.082 4.652 4.570 -0.000 0.000 0.293 8 c C 2.097 176.329 174.090 0.235 0.000 1.383 8 c CA -0.195 56.206 56.329 0.122 0.000 1.771 8 c CB -1.493 40.971 42.510 -0.078 0.000 2.353 8 c HN 0.664 nan 8.230 nan 0.000 0.578 9 S N 0.162 115.969 115.700 0.179 0.000 2.461 9 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 9 S C 1.052 175.697 174.600 0.075 0.000 1.005 9 S CA 1.058 59.322 58.200 0.106 0.000 0.942 9 S CB -0.187 63.049 63.200 0.060 0.000 0.776 9 S HN 0.503 nan 8.310 nan 0.000 0.514 10 E N 0.640 120.877 120.200 0.062 0.000 2.335 10 E HA 0.369 4.719 4.350 -0.000 0.000 0.191 10 E C -1.323 175.005 176.600 -0.453 0.000 1.077 10 E CA -0.239 56.068 56.400 -0.156 0.000 1.010 10 E CB -0.072 29.520 29.700 -0.178 0.000 1.141 10 E HN 0.646 nan 8.360 nan 0.000 0.452 11 Y N -0.295 119.994 120.300 -0.018 0.000 2.499 11 Y HA 0.446 4.996 4.550 -0.000 0.000 0.347 11 Y C -1.899 173.981 175.900 -0.034 0.000 0.987 11 Y CA -2.779 55.304 58.100 -0.028 0.000 1.044 11 Y CB 1.322 39.755 38.460 -0.045 0.000 1.245 11 Y HN -0.029 nan 8.280 nan 0.000 0.461 12 P HA 0.309 nan 4.420 nan 0.000 0.276 12 P C -1.448 175.852 177.300 0.001 0.000 1.244 12 P CA -0.697 62.467 63.100 0.108 0.000 0.801 12 P CB 1.061 32.796 31.700 0.059 0.000 1.006 13 K N 1.828 122.255 120.400 0.044 0.000 2.345 13 K HA 0.313 4.633 4.320 -0.000 0.000 0.255 13 K C -1.786 174.836 176.600 0.037 0.000 0.934 13 K CA -1.619 54.661 56.287 -0.012 0.000 0.801 13 K CB 1.820 34.296 32.500 -0.041 0.000 1.137 13 K HN 0.226 nan 8.250 nan 0.000 0.424 14 P HA -0.084 nan 4.420 nan 0.000 0.222 14 P C -0.483 176.837 177.300 0.034 0.000 1.147 14 P CA 0.681 63.794 63.100 0.022 0.000 0.790 14 P CB 0.402 32.108 31.700 0.009 0.000 0.780 15 A N -1.784 121.060 122.820 0.040 0.000 2.594 15 A HA 0.619 4.939 4.320 -0.000 0.000 0.291 15 A C -1.158 176.470 177.584 0.072 0.000 1.105 15 A CA -0.453 51.614 52.037 0.050 0.000 0.694 15 A CB 0.961 19.983 19.000 0.036 0.000 1.291 15 A HN 0.052 nan 8.150 nan 0.000 0.410 16 c N 1.335 119.984 118.600 0.081 0.000 2.614 16 c HA 0.838 5.408 4.570 -0.000 0.000 0.320 16 c C -2.009 172.131 174.090 0.083 0.000 1.200 16 c CA -0.784 55.606 56.329 0.101 0.000 1.700 16 c CB 1.079 43.661 42.510 0.119 0.000 2.275 16 c HN 0.844 nan 8.230 nan 0.000 0.492 17 P HA 0.244 nan 4.420 nan 0.000 0.273 17 P C -0.536 176.813 177.300 0.082 0.000 1.250 17 P CA -0.078 63.067 63.100 0.075 0.000 0.793 17 P CB 0.472 32.216 31.700 0.075 0.000 1.011 18 K N 0.153 120.598 120.400 0.075 0.000 2.681 18 K HA 0.164 4.484 4.320 -0.000 0.000 0.211 18 K C -0.592 176.069 176.600 0.103 0.000 1.075 18 K CA -0.233 56.105 56.287 0.085 0.000 1.141 18 K CB -0.133 32.407 32.500 0.067 0.000 0.896 18 K HN 0.467 nan 8.250 nan 0.000 0.470 19 D N 0.804 121.264 120.400 0.100 0.000 2.449 19 D HA -0.135 4.505 4.640 -0.000 0.000 0.236 19 D C -0.689 175.711 176.300 0.168 0.000 1.149 19 D CA 0.573 54.638 54.000 0.108 0.000 0.878 19 D CB 0.355 41.199 40.800 0.073 0.000 1.198 19 D HN 0.171 nan 8.370 nan 0.000 0.446 20 Y N 2.007 122.329 120.300 0.037 0.000 2.841 20 Y HA 0.310 4.860 4.550 -0.000 0.000 0.329 20 Y C -0.228 175.695 175.900 0.038 0.000 1.062 20 Y CA -0.657 57.465 58.100 0.037 0.000 1.281 20 Y CB 0.163 38.640 38.460 0.028 0.000 1.147 20 Y HN 0.223 nan 8.280 nan 0.000 0.521 21 R N 5.773 126.105 120.500 -0.279 0.000 2.644 21 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 21 R C -2.849 173.302 176.300 -0.250 0.000 1.687 21 R CA -1.837 54.114 56.100 -0.249 0.000 1.655 21 R CB 0.650 30.901 30.300 -0.083 0.000 1.285 21 R HN 0.388 nan 8.270 nan 0.000 0.643 22 P HA 0.066 nan 4.420 nan 0.000 0.269 22 P C -0.409 176.818 177.300 -0.121 0.000 1.215 22 P CA -0.144 62.781 63.100 -0.291 0.000 0.780 22 P CB 1.157 32.650 31.700 -0.346 0.000 0.898 23 V N 2.021 121.864 119.914 -0.119 0.000 2.638 23 V HA 0.222 4.342 4.120 -0.000 0.000 0.306 23 V C -0.133 175.804 176.094 -0.260 0.000 1.052 23 V CA -0.577 61.557 62.300 -0.277 0.000 0.885 23 V CB 2.252 33.756 31.823 -0.531 0.000 0.999 23 V HN 0.734 nan 8.190 nan 0.000 0.424 24 c N 4.917 123.259 118.600 -0.431 0.000 2.265 24 c HA 0.767 5.337 4.570 -0.000 0.000 0.332 24 c C 1.094 174.974 174.090 -0.349 0.000 1.248 24 c CA -0.218 55.869 56.329 -0.403 0.000 1.727 24 c CB -0.705 41.323 42.510 -0.803 0.000 2.348 24 c HN 1.084 nan 8.230 nan 0.000 0.519 25 G N 3.609 112.408 108.800 -0.002 0.000 2.572 25 G HA2 0.352 4.312 3.960 -0.000 0.000 0.261 25 G HA3 0.352 4.312 3.960 -0.000 0.000 0.261 25 G C 0.911 175.843 174.900 0.055 0.000 1.197 25 G CA 0.298 45.497 45.100 0.165 0.000 0.870 25 G HN 1.197 nan 8.290 nan 0.000 0.548 26 S N -0.972 114.773 115.700 0.075 0.000 2.603 26 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 26 S C 1.195 175.823 174.600 0.046 0.000 0.972 26 S CA 1.116 59.337 58.200 0.034 0.000 0.935 26 S CB -0.020 63.198 63.200 0.030 0.000 0.769 26 S HN 0.638 nan 8.310 nan 0.000 0.536 27 D N 0.754 121.203 120.400 0.082 0.000 2.339 27 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 27 D C 0.108 176.436 176.300 0.048 0.000 1.050 27 D CA -0.148 53.895 54.000 0.071 0.000 0.856 27 D CB -1.509 39.352 40.800 0.102 0.000 0.922 27 D HN 0.527 nan 8.370 nan 0.000 0.518 28 N N -0.519 118.202 118.700 0.035 0.000 2.725 28 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 28 N C -0.493 175.010 175.510 -0.011 0.000 1.103 28 N CA 0.738 53.791 53.050 0.007 0.000 0.707 28 N CB -0.950 37.544 38.487 0.012 0.000 1.043 28 N HN 0.371 nan 8.380 nan 0.000 0.553 29 K N 1.078 121.476 120.400 -0.004 0.000 2.182 29 K HA 0.368 4.688 4.320 -0.000 0.000 0.262 29 K C -0.223 176.271 176.600 -0.176 0.000 0.957 29 K CA -0.485 55.730 56.287 -0.119 0.000 0.842 29 K CB 1.268 33.655 32.500 -0.188 0.000 1.099 29 K HN 0.051 nan 8.250 nan 0.000 0.438 30 T N 2.990 117.424 114.554 -0.201 0.000 2.806 30 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 30 T C -1.046 173.491 174.700 -0.271 0.000 0.966 30 T CA -0.239 61.772 62.100 -0.149 0.000 1.060 30 T CB 0.123 68.960 68.868 -0.050 0.000 0.927 30 T HN 0.405 nan 8.240 nan 0.000 0.485 31 Y N 2.897 123.201 120.300 0.006 0.000 2.341 31 Y HA 0.318 4.868 4.550 -0.000 0.000 0.337 31 Y C 1.810 177.724 175.900 0.023 0.000 1.014 31 Y CA -0.648 57.483 58.100 0.051 0.000 1.111 31 Y CB 1.911 40.451 38.460 0.133 0.000 1.194 31 Y HN 0.854 nan 8.280 nan 0.000 0.462 32 S N 0.935 116.743 115.700 0.180 0.000 2.481 32 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 32 S C 0.143 174.779 174.600 0.059 0.000 0.996 32 S CA 0.960 59.245 58.200 0.142 0.000 0.942 32 S CB -0.584 62.755 63.200 0.232 0.000 0.768 32 S HN 0.845 nan 8.310 nan 0.000 0.520 33 N N -0.376 118.386 118.700 0.104 0.000 3.116 33 N HA 0.242 4.982 4.740 -0.000 0.000 0.244 33 N C -0.056 175.515 175.510 0.102 0.000 1.485 33 N CA -0.849 52.242 53.050 0.070 0.000 0.884 33 N CB 0.818 39.351 38.487 0.076 0.000 1.415 33 N HN -0.078 nan 8.380 nan 0.000 0.524 34 K N -0.610 119.839 120.400 0.082 0.000 2.127 34 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 34 K C 1.400 177.982 176.600 -0.030 0.000 1.047 34 K CA 2.053 58.386 56.287 0.077 0.000 0.927 34 K CB -0.416 32.137 32.500 0.088 0.000 0.716 34 K HN 0.587 nan 8.250 nan 0.000 0.450 35 c N 0.900 119.517 118.600 0.029 0.000 2.476 35 c HA 0.004 4.574 4.570 -0.000 0.000 0.278 35 c C 2.139 176.226 174.090 -0.005 0.000 1.274 35 c CA 1.245 57.595 56.329 0.036 0.000 1.713 35 c CB -1.284 41.361 42.510 0.225 0.000 2.039 35 c HN 0.612 nan 8.230 nan 0.000 0.484 36 N N -0.348 118.399 118.700 0.079 0.000 2.120 36 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 36 N C 1.585 177.105 175.510 0.017 0.000 1.024 36 N CA 1.871 54.990 53.050 0.115 0.000 0.852 36 N CB -0.410 38.216 38.487 0.232 0.000 1.003 36 N HN 0.682 nan 8.380 nan 0.000 0.424 37 F N 0.981 120.812 119.950 -0.198 0.000 2.102 37 F HA -0.184 4.343 4.527 0.000 0.000 0.298 37 F C 1.978 177.470 175.800 -0.514 0.000 1.105 37 F CA 1.088 58.746 58.000 -0.570 0.000 1.239 37 F CB -0.262 38.490 39.000 -0.415 0.000 0.991 37 F HN 0.056 nan 8.300 nan 0.000 0.474 38 c N 0.712 118.951 118.600 -0.601 0.000 2.446 38 c HA -0.085 4.485 4.570 -0.000 0.000 0.279 38 c C 2.416 176.189 174.090 -0.529 0.000 1.366 38 c CA 1.193 57.055 56.329 -0.777 0.000 1.763 38 c CB -1.898 39.904 42.510 -1.180 0.000 1.929 38 c HN 0.563 nan 8.230 nan 0.000 0.509 39 N N 1.104 119.604 118.700 -0.334 0.000 2.188 39 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 39 N C 1.881 177.290 175.510 -0.168 0.000 1.018 39 N CA 1.193 54.177 53.050 -0.110 0.000 0.858 39 N CB -0.117 38.375 38.487 0.009 0.000 0.989 39 N HN 0.526 nan 8.380 nan 0.000 0.426 40 A N 0.797 123.452 122.820 -0.276 0.000 1.898 40 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 40 A C 2.397 179.767 177.584 -0.355 0.000 1.181 40 A CA 0.928 52.801 52.037 -0.273 0.000 0.620 40 A CB -0.745 18.065 19.000 -0.317 0.000 0.819 40 A HN 0.071 nan 8.150 nan 0.000 0.442 41 V N 0.491 120.052 119.914 -0.587 0.000 2.282 41 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 41 V C 2.657 178.584 176.094 -0.279 0.000 1.057 41 V CA 2.250 64.239 62.300 -0.518 0.000 1.032 41 V CB -0.934 30.456 31.823 -0.722 0.000 0.645 41 V HN 0.643 nan 8.190 nan 0.000 0.447 42 V N -2.119 117.663 119.914 -0.219 0.000 3.380 42 V HA 0.036 4.157 4.120 -0.000 0.000 0.268 42 V C 1.874 177.920 176.094 -0.080 0.000 1.168 42 V CA 1.793 64.026 62.300 -0.112 0.000 1.156 42 V CB -0.296 31.499 31.823 -0.047 0.000 0.785 42 V HN 0.518 nan 8.190 nan 0.000 0.487 43 E N 1.341 121.484 120.200 -0.094 0.000 2.489 43 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 43 E C 1.843 178.408 176.600 -0.058 0.000 1.006 43 E CA 0.723 57.087 56.400 -0.060 0.000 0.936 43 E CB 0.171 29.840 29.700 -0.051 0.000 1.002 43 E HN 0.822 nan 8.360 nan 0.000 0.488 44 S N -0.491 115.160 115.700 -0.082 0.000 2.597 44 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 44 S C 0.211 174.780 174.600 -0.052 0.000 0.955 44 S CA -0.064 58.095 58.200 -0.069 0.000 0.933 44 S CB -0.443 62.698 63.200 -0.097 0.000 0.788 44 S HN 0.215 nan 8.310 nan 0.000 0.488 45 N N 1.290 119.962 118.700 -0.048 0.000 2.710 45 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 45 N C 0.868 176.357 175.510 -0.036 0.000 1.059 45 N CA 1.133 54.162 53.050 -0.035 0.000 0.720 45 N CB -1.553 36.919 38.487 -0.024 0.000 0.983 45 N HN 0.942 nan 8.380 nan 0.000 0.544 46 G N -2.666 106.105 108.800 -0.048 0.000 2.217 46 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.246 46 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.246 46 G C 1.047 175.923 174.900 -0.040 0.000 0.990 46 G CA 1.187 46.261 45.100 -0.043 0.000 0.627 46 G HN 0.925 nan 8.290 nan 0.000 0.522 47 T N -1.779 112.752 114.554 -0.039 0.000 2.995 47 T HA 0.391 4.741 4.350 -0.000 0.000 0.269 47 T C 0.988 175.671 174.700 -0.030 0.000 1.091 47 T CA 1.368 63.452 62.100 -0.027 0.000 1.128 47 T CB 0.312 69.169 68.868 -0.018 0.000 0.891 47 T HN 1.035 nan 8.240 nan 0.000 0.492 48 L N 2.967 124.154 121.223 -0.060 0.000 2.287 48 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 48 L C 0.069 176.889 176.870 -0.084 0.000 1.022 48 L CA -0.084 54.714 54.840 -0.070 0.000 0.814 48 L CB 1.612 43.591 42.059 -0.133 0.000 1.217 48 L HN 0.446 nan 8.230 nan 0.000 0.420 49 T N 1.813 116.365 114.554 -0.004 0.000 2.676 49 T HA 0.588 4.938 4.350 -0.000 0.000 0.269 49 T C -0.654 174.163 174.700 0.195 0.000 0.952 49 T CA -0.869 61.262 62.100 0.052 0.000 1.040 49 T CB 0.701 69.583 68.868 0.022 0.000 1.352 49 T HN 0.497 nan 8.240 nan 0.000 0.554 50 L N 1.550 122.864 121.223 0.151 0.000 2.292 50 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 50 L C 0.914 177.700 176.870 -0.139 0.000 1.065 50 L CA -0.183 54.611 54.840 -0.076 0.000 0.806 50 L CB 0.356 42.289 42.059 -0.210 0.000 1.175 50 L HN 0.888 nan 8.230 nan 0.000 0.431 51 N N 1.543 120.111 118.700 -0.220 0.000 2.319 51 N HA 0.095 4.835 4.740 -0.000 0.000 0.189 51 N C -0.737 174.688 175.510 -0.142 0.000 1.042 51 N CA 0.572 53.526 53.050 -0.159 0.000 0.879 51 N CB 0.226 38.590 38.487 -0.204 0.000 1.052 51 N HN 0.876 nan 8.380 nan 0.000 0.446 52 H N -2.903 116.014 119.070 -0.255 0.000 2.981 52 H HA 0.328 4.884 4.556 -0.000 0.000 0.327 52 H C -1.571 173.523 175.328 -0.389 0.000 1.342 52 H CA -1.002 54.884 56.048 -0.271 0.000 1.123 52 H CB 0.191 29.896 29.762 -0.095 0.000 1.851 52 H HN -0.130 nan 8.280 nan 0.000 0.531 53 F N 0.958 120.932 119.950 0.040 0.000 2.389 53 F HA 0.525 5.052 4.527 0.000 0.000 0.337 53 F C 1.504 177.362 175.800 0.095 0.000 1.112 53 F CA 1.465 59.444 58.000 -0.033 0.000 1.192 53 F CB 1.197 40.169 39.000 -0.047 0.000 1.185 53 F HN 1.154 nan 8.300 nan 0.000 0.552 54 G N 1.857 110.763 108.800 0.178 0.000 2.661 54 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 54 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 54 G C -1.141 173.797 174.900 0.062 0.000 1.298 54 G CA -0.882 44.284 45.100 0.111 0.000 0.855 54 G HN 0.866 nan 8.290 nan 0.000 0.560 55 K N -0.891 119.551 120.400 0.070 0.000 2.168 55 K HA 0.641 4.961 4.320 -0.000 0.000 0.258 55 K C 0.870 177.550 176.600 0.133 0.000 1.010 55 K CA -0.346 55.978 56.287 0.061 0.000 0.929 55 K CB 0.554 33.108 32.500 0.091 0.000 0.998 55 K HN 0.661 nan 8.250 nan 0.000 0.479 56 c N 0.000 118.631 118.600 0.051 0.000 0.000 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 56 c CA 0.000 56.381 56.329 0.087 0.000 0.000 56 c CB 0.000 42.511 42.510 0.002 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000