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 1ocr_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.575 177.584 -0.015 0.000 1.274 6 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 6 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 7 P HA 0.496 nan 4.420 nan 0.000 0.276 7 P C -1.025 176.240 177.300 -0.058 0.000 1.235 7 P CA 0.162 63.234 63.100 -0.047 0.000 0.772 7 P CB 1.004 32.661 31.700 -0.073 0.000 0.871 8 D N 1.056 121.426 120.400 -0.050 0.000 2.437 8 D HA 0.038 4.678 4.640 -0.000 0.000 0.259 8 D C 0.933 177.167 176.300 -0.111 0.000 1.118 8 D CA -0.888 53.080 54.000 -0.053 0.000 1.017 8 D CB 0.218 41.002 40.800 -0.027 0.000 1.120 8 D HN 0.229 nan 8.370 nan 0.000 0.541 9 F N 0.578 120.362 119.950 -0.276 0.000 2.111 9 F HA -0.324 4.203 4.527 -0.000 0.000 0.300 9 F C 2.060 177.704 175.800 -0.260 0.000 1.088 9 F CA 2.016 59.870 58.000 -0.243 0.000 1.243 9 F CB -0.252 38.620 39.000 -0.213 0.000 0.996 9 F HN 0.361 nan 8.300 nan 0.000 0.483 10 H N -0.366 118.910 119.070 0.344 0.000 2.387 10 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 10 H C 1.988 177.329 175.328 0.022 0.000 1.090 10 H CA 1.482 57.660 56.048 0.218 0.000 1.332 10 H CB -0.836 29.030 29.762 0.173 0.000 1.386 10 H HN 0.342 nan 8.280 nan 0.000 0.516 11 D N 1.079 121.496 120.400 0.028 0.000 2.117 11 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 11 D C 2.029 178.230 176.300 -0.164 0.000 0.982 11 D CA 0.914 54.888 54.000 -0.045 0.000 0.828 11 D CB 0.187 40.953 40.800 -0.057 0.000 0.967 11 D HN 0.416 nan 8.370 nan 0.000 0.464 12 K N -0.046 120.135 120.400 -0.364 0.000 1.974 12 K HA -0.085 4.235 4.320 -0.000 0.000 0.211 12 K C 2.127 178.370 176.600 -0.595 0.000 1.039 12 K CA 0.974 56.875 56.287 -0.644 0.000 0.947 12 K CB -0.310 31.453 32.500 -1.227 0.000 0.735 12 K HN 0.184 nan 8.250 nan 0.000 0.441 13 Y N 0.685 120.783 120.300 -0.336 0.000 2.517 13 Y HA 0.158 4.708 4.550 0.000 0.000 0.281 13 Y C 2.281 178.118 175.900 -0.104 0.000 1.125 13 Y CA 0.100 58.013 58.100 -0.311 0.000 1.283 13 Y CB -1.049 37.021 38.460 -0.650 0.000 1.042 13 Y HN 0.197 nan 8.280 nan 0.000 0.547 14 G N 1.392 110.249 108.800 0.095 0.000 2.624 14 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.221 14 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.221 14 G C 1.731 176.702 174.900 0.119 0.000 1.169 14 G CA 1.658 46.868 45.100 0.183 0.000 0.771 14 G HN 0.375 nan 8.290 nan 0.000 0.598 15 N N 1.095 119.835 118.700 0.067 0.000 2.223 15 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 15 N C 2.565 178.110 175.510 0.059 0.000 1.016 15 N CA 1.175 54.256 53.050 0.052 0.000 0.863 15 N CB -0.258 38.245 38.487 0.027 0.000 0.983 15 N HN 0.386 nan 8.380 nan 0.000 0.429 16 A N 1.182 124.042 122.820 0.067 0.000 1.841 16 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 16 A C 2.567 180.196 177.584 0.076 0.000 1.195 16 A CA 1.140 53.216 52.037 0.065 0.000 0.611 16 A CB -0.932 18.111 19.000 0.071 0.000 0.835 16 A HN 0.055 nan 8.150 nan 0.000 0.443 17 V N 0.025 120.002 119.914 0.105 0.000 2.250 17 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 17 V C 2.524 178.681 176.094 0.105 0.000 1.060 17 V CA 2.274 64.647 62.300 0.120 0.000 1.030 17 V CB -0.975 30.966 31.823 0.196 0.000 0.643 17 V HN 0.600 nan 8.190 nan 0.000 0.445 18 L N 0.581 121.865 121.223 0.100 0.000 1.971 18 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 18 L C 2.418 179.331 176.870 0.073 0.000 1.072 18 L CA 2.754 57.642 54.840 0.080 0.000 0.758 18 L CB -1.121 40.978 42.059 0.067 0.000 0.889 18 L HN 0.261 nan 8.230 nan 0.000 0.433 19 A N -1.130 121.729 122.820 0.066 0.000 1.855 19 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 19 A C 2.416 180.046 177.584 0.076 0.000 1.191 19 A CA 2.265 54.339 52.037 0.062 0.000 0.613 19 A CB -1.234 17.796 19.000 0.049 0.000 0.829 19 A HN 0.668 nan 8.150 nan 0.000 0.442 20 S N -0.133 115.611 115.700 0.074 0.000 2.370 20 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 20 S C 2.059 176.738 174.600 0.132 0.000 1.033 20 S CA 1.443 59.693 58.200 0.083 0.000 1.011 20 S CB -1.330 61.898 63.200 0.046 0.000 0.852 20 S HN 0.728 nan 8.310 nan 0.000 0.457 21 G N 1.789 110.665 108.800 0.127 0.000 2.421 21 G HA2 0.035 3.995 3.960 -0.000 0.000 0.216 21 G HA3 0.035 3.995 3.960 -0.000 0.000 0.216 21 G C 1.717 176.738 174.900 0.200 0.000 1.171 21 G CA 0.987 46.197 45.100 0.184 0.000 0.775 21 G HN 0.792 nan 8.290 nan 0.000 0.543 22 A N 0.123 123.019 122.820 0.128 0.000 1.908 22 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 22 A C 2.528 180.172 177.584 0.099 0.000 1.181 22 A CA 2.549 54.641 52.037 0.092 0.000 0.627 22 A CB -0.953 18.083 19.000 0.060 0.000 0.818 22 A HN 0.321 nan 8.150 nan 0.000 0.445 23 T N -0.852 113.775 114.554 0.121 0.000 2.701 23 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 23 T C 1.623 176.420 174.700 0.161 0.000 1.040 23 T CA 1.510 63.682 62.100 0.120 0.000 1.147 23 T CB -0.440 68.495 68.868 0.113 0.000 0.865 23 T HN 0.493 nan 8.240 nan 0.000 0.426 24 F N 1.554 121.540 119.950 0.060 0.000 2.091 24 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 24 F C 2.646 178.515 175.800 0.116 0.000 1.103 24 F CA 1.055 59.097 58.000 0.071 0.000 1.228 24 F CB -1.124 37.913 39.000 0.061 0.000 0.984 24 F HN 0.276 nan 8.300 nan 0.000 0.477 25 C N 0.008 119.278 119.300 -0.050 0.000 2.388 25 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 25 C C 2.785 177.791 174.990 0.028 0.000 1.210 25 C CA 1.827 60.802 59.018 -0.071 0.000 1.743 25 C CB -1.377 26.381 27.740 0.030 0.000 2.047 25 C HN 0.414 nan 8.230 nan 0.000 0.458 26 V N 1.914 121.849 119.914 0.035 0.000 2.380 26 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 26 V C 2.846 178.993 176.094 0.088 0.000 1.063 26 V CA 2.401 64.740 62.300 0.066 0.000 1.055 26 V CB -1.550 30.298 31.823 0.043 0.000 0.657 26 V HN 0.761 nan 8.190 nan 0.000 0.455 27 A N 0.221 123.063 122.820 0.037 0.000 1.832 27 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 27 A C 2.365 179.967 177.584 0.030 0.000 1.200 27 A CA 2.088 54.148 52.037 0.038 0.000 0.610 27 A CB -0.842 18.175 19.000 0.029 0.000 0.842 27 A HN 0.347 nan 8.150 nan 0.000 0.444 28 V N -2.210 117.636 119.914 -0.114 0.000 2.380 28 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 28 V C 2.270 178.315 176.094 -0.082 0.000 1.063 28 V CA 1.929 64.137 62.300 -0.152 0.000 1.055 28 V CB -1.296 30.293 31.823 -0.391 0.000 0.657 28 V HN 0.726 nan 8.190 nan 0.000 0.455 29 W N -0.085 121.182 121.300 -0.056 0.000 2.378 29 W HA -0.091 4.569 4.660 -0.000 0.000 0.313 29 W C 2.557 179.108 176.519 0.053 0.000 1.197 29 W CA 1.661 59.010 57.345 0.006 0.000 1.304 29 W CB -0.887 28.558 29.460 -0.024 0.000 1.148 29 W HN -0.042 nan 8.180 nan 0.000 0.494 30 V N -0.315 119.740 119.914 0.235 0.000 2.332 30 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 30 V C 1.842 178.017 176.094 0.136 0.000 1.055 30 V CA 2.138 64.531 62.300 0.156 0.000 1.038 30 V CB -1.190 30.704 31.823 0.118 0.000 0.651 30 V HN 0.269 nan 8.190 nan 0.000 0.450 31 Y N -0.011 120.300 120.300 0.017 0.000 2.089 31 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 31 Y C 2.629 178.526 175.900 -0.006 0.000 1.139 31 Y CA 2.462 60.562 58.100 0.000 0.000 1.123 31 Y CB -0.308 38.137 38.460 -0.025 0.000 0.980 31 Y HN 0.139 nan 8.280 nan 0.000 0.493 32 M N 0.100 119.737 119.600 0.061 0.000 2.144 32 M HA -0.244 4.236 4.480 -0.000 0.000 0.260 32 M C 2.039 178.320 176.300 -0.031 0.000 1.067 32 M CA 2.269 57.521 55.300 -0.081 0.000 1.095 32 M CB -0.502 31.980 32.600 -0.196 0.000 1.365 32 M HN 0.485 nan 8.290 nan 0.000 0.406 33 A N -0.795 122.095 122.820 0.116 0.000 2.119 33 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 33 A C 1.854 179.643 177.584 0.342 0.000 1.153 33 A CA 1.813 54.085 52.037 0.392 0.000 0.692 33 A CB -0.611 18.576 19.000 0.312 0.000 0.799 33 A HN 0.734 nan 8.150 nan 0.000 0.458 34 T N -6.076 108.526 114.554 0.080 0.000 3.010 34 T HA 0.077 4.427 4.350 -0.000 0.000 0.252 34 T C 1.590 176.234 174.700 -0.094 0.000 0.963 34 T CA 0.204 62.326 62.100 0.038 0.000 0.952 34 T CB -0.084 68.791 68.868 0.012 0.000 1.182 34 T HN 0.152 nan 8.240 nan 0.000 0.495 35 Q N 1.489 121.105 119.800 -0.308 0.000 2.212 35 Q HA 0.315 4.655 4.340 -0.000 0.000 0.199 35 Q C 1.420 177.207 176.000 -0.354 0.000 0.950 35 Q CA 0.474 56.013 55.803 -0.440 0.000 0.863 35 Q CB 0.002 28.157 28.738 -0.972 0.000 0.944 35 Q HN 0.783 nan 8.270 nan 0.000 0.465 36 I N -3.267 117.102 120.570 -0.335 0.000 3.078 36 I HA 0.497 4.667 4.170 -0.000 0.000 0.318 36 I C 0.952 176.988 176.117 -0.135 0.000 1.016 36 I CA -0.670 60.512 61.300 -0.197 0.000 1.130 36 I CB 0.722 38.622 38.000 -0.167 0.000 1.397 36 I HN -0.117 nan 8.210 nan 0.000 0.570 37 G N 3.457 112.190 108.800 -0.112 0.000 3.452 37 G HA2 0.312 4.272 3.960 -0.000 0.000 0.258 37 G HA3 0.312 4.272 3.960 -0.000 0.000 0.258 37 G C 0.266 175.077 174.900 -0.149 0.000 1.305 37 G CA -0.334 44.705 45.100 -0.102 0.000 1.514 37 G HN 0.465 nan 8.290 nan 0.000 0.593 38 I N 0.597 121.038 120.570 -0.215 0.000 2.556 38 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 38 I C 0.108 175.977 176.117 -0.413 0.000 1.114 38 I CA -0.049 61.006 61.300 -0.409 0.000 1.418 38 I CB 1.055 38.646 38.000 -0.682 0.000 1.394 38 I HN 0.012 nan 8.210 nan 0.000 0.552 39 E N 6.077 126.061 120.200 -0.360 0.000 2.081 39 E HA 0.084 4.434 4.350 -0.000 0.000 0.281 39 E C -0.255 176.201 176.600 -0.240 0.000 0.986 39 E CA -0.163 56.115 56.400 -0.203 0.000 0.796 39 E CB 0.864 30.498 29.700 -0.110 0.000 1.085 39 E HN 0.480 nan 8.360 nan 0.000 0.398 40 W N 1.785 123.078 121.300 -0.012 0.000 2.863 40 W HA 0.016 4.676 4.660 0.000 0.000 0.258 40 W C 0.904 177.421 176.519 -0.004 0.000 1.298 40 W CA -0.329 57.013 57.345 -0.004 0.000 1.451 40 W CB 0.046 29.506 29.460 -0.001 0.000 1.107 40 W HN 0.551 nan 8.180 nan 0.000 0.641 41 N N 1.152 119.950 118.700 0.163 0.000 2.666 41 N HA -0.154 4.586 4.740 -0.000 0.000 0.274 41 N C -2.031 173.539 175.510 0.102 0.000 1.043 41 N CA 0.448 53.557 53.050 0.098 0.000 0.782 41 N CB -0.483 38.032 38.487 0.048 0.000 0.912 41 N HN 0.037 nan 8.380 nan 0.000 0.556 42 P HA 0.104 nan 4.420 nan 0.000 0.275 42 P C -0.269 177.056 177.300 0.043 0.000 1.266 42 P CA -0.505 62.638 63.100 0.072 0.000 0.793 42 P CB 0.570 32.305 31.700 0.058 0.000 1.074 43 S N 1.166 116.883 115.700 0.028 0.000 2.544 43 S HA 0.054 4.524 4.470 -0.000 0.000 0.290 43 S C -1.002 173.608 174.600 0.016 0.000 1.276 43 S CA -0.917 57.294 58.200 0.018 0.000 1.075 43 S CB -0.365 62.842 63.200 0.010 0.000 0.849 43 S HN 0.301 nan 8.310 nan 0.000 0.494 44 P HA 0.002 nan 4.420 nan 0.000 0.225 44 P C 0.787 178.093 177.300 0.010 0.000 1.156 44 P CA 0.215 63.323 63.100 0.013 0.000 0.787 44 P CB -0.279 31.428 31.700 0.010 0.000 0.802 45 V N 0.757 120.675 119.914 0.008 0.000 2.509 45 V HA 0.343 4.463 4.120 -0.000 0.000 0.297 45 V C 1.382 177.480 176.094 0.006 0.000 1.014 45 V CA 1.213 63.517 62.300 0.007 0.000 1.127 45 V CB -0.668 31.158 31.823 0.004 0.000 0.925 45 V HN 0.560 nan 8.190 nan 0.000 0.480 46 G N 4.907 113.711 108.800 0.007 0.000 2.241 46 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 46 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 46 G C 1.135 176.040 174.900 0.007 0.000 0.998 46 G CA 0.914 46.017 45.100 0.006 0.000 0.621 46 G HN 1.153 nan 8.290 nan 0.000 0.519 47 R N -0.011 120.494 120.500 0.009 0.000 2.140 47 R HA 0.477 4.817 4.340 -0.000 0.000 0.200 47 R C 0.567 176.875 176.300 0.013 0.000 1.069 47 R CA 0.861 56.967 56.100 0.010 0.000 1.088 47 R CB 0.227 30.534 30.300 0.012 0.000 1.012 47 R HN 0.309 nan 8.270 nan 0.000 0.500 48 V N 2.823 122.746 119.914 0.015 0.000 2.539 48 V HA 0.223 4.343 4.120 -0.000 0.000 0.292 48 V C -0.311 175.795 176.094 0.019 0.000 1.045 48 V CA -0.491 61.819 62.300 0.018 0.000 0.945 48 V CB 1.663 33.497 31.823 0.019 0.000 0.993 48 V HN 0.452 nan 8.190 nan 0.000 0.464 49 T N 3.628 118.195 114.554 0.021 0.000 2.733 49 T HA 0.490 4.840 4.350 -0.000 0.000 0.294 49 T C -2.399 172.319 174.700 0.032 0.000 0.956 49 T CA -1.656 60.458 62.100 0.024 0.000 0.987 49 T CB 0.756 69.637 68.868 0.021 0.000 0.920 49 T HN 0.457 nan 8.240 nan 0.000 0.470 50 P HA 0.186 nan 4.420 nan 0.000 0.261 50 P C -0.401 176.937 177.300 0.063 0.000 1.183 50 P CA -0.145 62.987 63.100 0.054 0.000 0.761 50 P CB 0.429 32.163 31.700 0.058 0.000 0.785 51 K N 2.677 123.124 120.400 0.079 0.000 2.244 51 K HA 0.166 4.486 4.320 -0.000 0.000 0.260 51 K C -0.100 176.573 176.600 0.121 0.000 0.951 51 K CA -0.691 55.642 56.287 0.077 0.000 0.826 51 K CB 0.952 33.490 32.500 0.063 0.000 1.108 51 K HN 0.333 nan 8.250 nan 0.000 0.433 52 E N 3.989 124.234 120.200 0.075 0.000 2.608 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.259 52 E C 0.428 177.059 176.600 0.053 0.000 0.951 52 E CA 0.509 56.927 56.400 0.030 0.000 0.945 52 E CB 0.295 29.957 29.700 -0.063 0.000 0.916 52 E HN 0.680 nan 8.360 nan 0.000 0.477 53 W N 4.169 125.470 121.300 0.001 0.000 3.107 53 W HA 0.267 4.927 4.660 -0.000 0.000 0.293 53 W C 0.600 177.119 176.519 0.001 0.000 1.239 53 W CA -0.437 56.908 57.345 0.001 0.000 1.653 53 W CB -0.133 29.328 29.460 0.001 0.000 1.068 53 W HN 0.603 nan 8.180 nan 0.000 0.615 54 R N 0.000 120.039 120.500 -0.769 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.708 56.100 -0.653 0.000 0.921 54 R CB 0.000 30.131 30.300 -0.281 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535