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 3sgq_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTQEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.141 176.094 0.078 0.000 1.182 6 V CA 0.000 62.365 62.300 0.109 0.000 1.235 6 V CB 0.000 31.872 31.823 0.081 0.000 1.184 7 D N 5.648 126.093 120.400 0.075 0.000 2.308 7 D HA 0.545 5.185 4.640 -0.000 0.000 0.242 7 D C 0.306 176.648 176.300 0.069 0.000 1.059 7 D CA -0.228 53.812 54.000 0.065 0.000 0.830 7 D CB 1.961 42.800 40.800 0.065 0.000 1.161 7 D HN 0.608 nan 8.370 nan 0.000 0.494 8 c N 2.995 121.614 118.600 0.032 0.000 2.778 8 c HA 0.160 4.730 4.570 -0.000 0.000 0.294 8 c C 2.298 176.485 174.090 0.162 0.000 1.331 8 c CA 0.176 56.512 56.329 0.013 0.000 1.741 8 c CB -1.846 40.543 42.510 -0.201 0.000 2.106 8 c HN 0.817 nan 8.230 nan 0.000 0.603 9 S N 2.784 118.562 115.700 0.129 0.000 2.365 9 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 9 S C 1.277 175.952 174.600 0.125 0.000 1.039 9 S CA 2.161 60.423 58.200 0.103 0.000 1.033 9 S CB -0.390 62.849 63.200 0.066 0.000 0.887 9 S HN 0.696 nan 8.310 nan 0.000 0.447 10 E N 0.285 120.579 120.200 0.156 0.000 2.516 10 E HA 0.176 4.525 4.350 -0.000 0.000 0.199 10 E C -0.354 176.211 176.600 -0.058 0.000 1.069 10 E CA 0.157 56.583 56.400 0.044 0.000 0.876 10 E CB -0.549 29.151 29.700 0.000 0.000 0.843 10 E HN 0.687 nan 8.360 nan 0.000 0.530 11 Y N 1.161 121.453 120.300 -0.013 0.000 2.374 11 Y HA 0.345 4.894 4.550 -0.000 0.000 0.322 11 Y C -1.658 174.226 175.900 -0.027 0.000 1.275 11 Y CA -2.939 55.148 58.100 -0.022 0.000 1.307 11 Y CB 0.234 38.672 38.460 -0.037 0.000 1.282 11 Y HN -0.078 nan 8.280 nan 0.000 0.509 12 P HA 0.312 nan 4.420 nan 0.000 0.278 12 P C -1.540 175.699 177.300 -0.101 0.000 1.266 12 P CA -0.731 62.417 63.100 0.080 0.000 0.807 12 P CB 1.244 32.978 31.700 0.057 0.000 1.094 13 K N 0.731 121.080 120.400 -0.084 0.000 2.324 13 K HA 0.336 4.655 4.320 -0.000 0.000 0.253 13 K C -1.581 175.001 176.600 -0.029 0.000 0.932 13 K CA -1.645 54.560 56.287 -0.137 0.000 0.799 13 K CB 1.672 34.019 32.500 -0.254 0.000 1.154 13 K HN 0.260 nan 8.250 nan 0.000 0.425 14 P HA -0.089 nan 4.420 nan 0.000 0.218 14 P C -0.475 176.830 177.300 0.008 0.000 1.149 14 P CA 0.785 63.880 63.100 -0.009 0.000 0.817 14 P CB 0.391 32.081 31.700 -0.016 0.000 0.785 15 A N -1.765 121.059 122.820 0.007 0.000 2.587 15 A HA 0.610 4.929 4.320 -0.000 0.000 0.293 15 A C -1.264 176.346 177.584 0.043 0.000 1.087 15 A CA -0.490 51.563 52.037 0.028 0.000 0.692 15 A CB 0.997 20.010 19.000 0.021 0.000 1.291 15 A HN 0.102 nan 8.150 nan 0.000 0.407 16 c N 1.111 119.750 118.600 0.064 0.000 2.507 16 c HA 0.811 5.381 4.570 -0.000 0.000 0.319 16 c C 1.004 175.137 174.090 0.072 0.000 1.208 16 c CA -0.112 56.268 56.329 0.085 0.000 1.619 16 c CB 1.335 43.915 42.510 0.116 0.000 2.230 16 c HN 1.052 nan 8.230 nan 0.000 0.492 17 T N 0.735 115.331 114.554 0.071 0.000 2.813 17 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 17 T C 0.060 174.807 174.700 0.078 0.000 1.036 17 T CA -0.108 62.030 62.100 0.064 0.000 1.044 17 T CB 0.532 69.434 68.868 0.057 0.000 0.993 17 T HN 0.690 nan 8.240 nan 0.000 0.535 18 Q N 0.804 120.649 119.800 0.074 0.000 2.263 18 Q HA 0.163 4.503 4.340 -0.000 0.000 0.337 18 Q C 0.288 176.349 176.000 0.102 0.000 0.906 18 Q CA -0.332 55.524 55.803 0.088 0.000 1.124 18 Q CB 0.398 29.179 28.738 0.072 0.000 1.255 18 Q HN 0.876 nan 8.270 nan 0.000 0.435 19 E N 0.106 120.367 120.200 0.103 0.000 2.345 19 E HA 0.098 4.448 4.350 -0.000 0.000 0.259 19 E C -1.044 175.664 176.600 0.180 0.000 1.117 19 E CA -0.676 55.797 56.400 0.120 0.000 0.913 19 E CB 1.086 30.838 29.700 0.087 0.000 1.057 19 E HN 0.091 nan 8.360 nan 0.000 0.432 20 Y N 1.196 121.519 120.300 0.038 0.000 2.356 20 Y HA 0.402 4.951 4.550 -0.001 0.000 0.334 20 Y C -0.728 175.196 175.900 0.040 0.000 0.958 20 Y CA -0.747 57.377 58.100 0.040 0.000 1.196 20 Y CB 0.886 39.364 38.460 0.030 0.000 1.137 20 Y HN 0.466 nan 8.280 nan 0.000 0.485 21 R N 7.353 127.659 120.500 -0.323 0.000 2.850 21 R HA 0.276 4.616 4.340 -0.000 0.000 0.266 21 R C -2.973 173.114 176.300 -0.354 0.000 1.782 21 R CA -1.772 54.159 56.100 -0.282 0.000 1.310 21 R CB 1.123 31.369 30.300 -0.090 0.000 1.337 21 R HN 0.429 nan 8.270 nan 0.000 0.546 22 P HA 0.185 nan 4.420 nan 0.000 0.274 22 P C -0.546 176.655 177.300 -0.165 0.000 1.231 22 P CA -0.144 62.725 63.100 -0.384 0.000 0.790 22 P CB 1.330 32.778 31.700 -0.421 0.000 0.951 23 L N 1.214 122.353 121.223 -0.139 0.000 2.341 23 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 23 L C 0.093 176.819 176.870 -0.239 0.000 1.009 23 L CA -0.998 53.693 54.840 -0.247 0.000 0.819 23 L CB 2.344 44.138 42.059 -0.441 0.000 1.323 23 L HN 0.434 nan 8.230 nan 0.000 0.425 24 c N 1.842 120.186 118.600 -0.426 0.000 2.273 24 c HA 0.749 5.319 4.570 -0.000 0.000 0.328 24 c C 0.847 174.763 174.090 -0.289 0.000 1.275 24 c CA -0.402 55.699 56.329 -0.381 0.000 1.704 24 c CB -0.104 41.952 42.510 -0.757 0.000 2.326 24 c HN 0.904 nan 8.230 nan 0.000 0.517 25 G N 3.575 112.411 108.800 0.061 0.000 2.562 25 G HA2 0.368 4.328 3.960 -0.000 0.000 0.275 25 G HA3 0.368 4.328 3.960 -0.000 0.000 0.275 25 G C 0.910 175.864 174.900 0.090 0.000 1.196 25 G CA 0.295 45.523 45.100 0.214 0.000 0.908 25 G HN 1.264 nan 8.290 nan 0.000 0.524 26 S N -0.947 114.811 115.700 0.098 0.000 2.603 26 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 26 S C 1.036 175.671 174.600 0.059 0.000 0.972 26 S CA 1.205 59.435 58.200 0.051 0.000 0.935 26 S CB -0.010 63.211 63.200 0.034 0.000 0.769 26 S HN 0.638 nan 8.310 nan 0.000 0.536 27 D N 0.757 121.215 120.400 0.097 0.000 2.388 27 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 27 D C 0.145 176.485 176.300 0.066 0.000 1.133 27 D CA -0.387 53.662 54.000 0.082 0.000 0.831 27 D CB -0.972 39.894 40.800 0.111 0.000 0.962 27 D HN 0.250 nan 8.370 nan 0.000 0.502 28 N N 0.072 118.808 118.700 0.060 0.000 2.778 28 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 28 N C -0.062 175.458 175.510 0.017 0.000 1.069 28 N CA 0.850 53.922 53.050 0.036 0.000 0.831 28 N CB -1.273 37.231 38.487 0.029 0.000 1.142 28 N HN 0.508 nan 8.380 nan 0.000 0.573 29 K N 1.241 121.660 120.400 0.032 0.000 2.172 29 K HA 0.260 4.580 4.320 -0.000 0.000 0.276 29 K C -0.425 176.110 176.600 -0.109 0.000 1.013 29 K CA -0.134 56.100 56.287 -0.089 0.000 0.913 29 K CB 0.810 33.172 32.500 -0.230 0.000 1.055 29 K HN -0.121 nan 8.250 nan 0.000 0.461 30 T N 4.336 118.805 114.554 -0.142 0.000 2.737 30 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 30 T C -0.924 173.659 174.700 -0.193 0.000 0.922 30 T CA 0.054 62.100 62.100 -0.089 0.000 1.079 30 T CB -0.147 68.712 68.868 -0.016 0.000 0.892 30 T HN 0.302 nan 8.240 nan 0.000 0.514 31 Y N 1.280 121.591 120.300 0.018 0.000 2.326 31 Y HA 0.433 4.983 4.550 -0.001 0.000 0.337 31 Y C 1.529 177.435 175.900 0.009 0.000 1.023 31 Y CA -0.732 57.404 58.100 0.061 0.000 1.143 31 Y CB 1.163 39.720 38.460 0.162 0.000 1.183 31 Y HN 0.773 nan 8.280 nan 0.000 0.485 32 G N 2.271 111.165 108.800 0.158 0.000 2.471 32 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 32 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 32 G C -0.053 174.846 174.900 -0.002 0.000 1.125 32 G CA 0.675 45.837 45.100 0.103 0.000 0.775 32 G HN 0.726 nan 8.290 nan 0.000 0.548 33 N N -2.587 116.163 118.700 0.083 0.000 2.961 33 N HA 0.118 4.857 4.740 -0.000 0.000 0.245 33 N C 0.455 176.027 175.510 0.103 0.000 1.404 33 N CA -0.762 52.324 53.050 0.060 0.000 0.880 33 N CB 0.878 39.407 38.487 0.070 0.000 1.461 33 N HN -0.207 nan 8.380 nan 0.000 0.510 34 K N 0.078 120.523 120.400 0.074 0.000 2.103 34 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 34 K C 1.398 178.044 176.600 0.076 0.000 1.048 34 K CA 1.785 58.119 56.287 0.078 0.000 0.930 34 K CB -0.581 31.960 32.500 0.068 0.000 0.716 34 K HN 0.642 nan 8.250 nan 0.000 0.444 35 c N 1.357 120.039 118.600 0.136 0.000 2.446 35 c HA -0.059 4.510 4.570 -0.000 0.000 0.277 35 c C 2.319 176.496 174.090 0.145 0.000 1.275 35 c CA 1.349 57.812 56.329 0.225 0.000 1.727 35 c CB -1.288 41.385 42.510 0.271 0.000 2.010 35 c HN 0.576 nan 8.230 nan 0.000 0.486 36 N N -0.211 118.579 118.700 0.151 0.000 2.120 36 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 36 N C 1.510 177.077 175.510 0.095 0.000 1.024 36 N CA 1.828 54.980 53.050 0.168 0.000 0.852 36 N CB -0.522 38.109 38.487 0.239 0.000 1.003 36 N HN 0.664 nan 8.380 nan 0.000 0.424 37 F N 0.720 120.603 119.950 -0.112 0.000 2.134 37 F HA -0.157 4.370 4.527 0.001 0.000 0.299 37 F C 2.034 177.553 175.800 -0.469 0.000 1.097 37 F CA 1.030 58.759 58.000 -0.451 0.000 1.264 37 F CB -0.508 38.267 39.000 -0.374 0.000 1.001 37 F HN 0.043 nan 8.300 nan 0.000 0.479 38 c N 0.879 119.206 118.600 -0.456 0.000 2.432 38 c HA -0.122 4.447 4.570 -0.000 0.000 0.280 38 c C 2.583 176.348 174.090 -0.542 0.000 1.353 38 c CA 1.089 56.958 56.329 -0.767 0.000 1.766 38 c CB -1.504 40.096 42.510 -1.517 0.000 1.924 38 c HN 0.532 nan 8.230 nan 0.000 0.509 39 N N 1.080 119.625 118.700 -0.258 0.000 2.270 39 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 39 N C 1.842 177.262 175.510 -0.150 0.000 1.016 39 N CA 1.450 54.470 53.050 -0.051 0.000 0.870 39 N CB -0.381 38.151 38.487 0.076 0.000 0.979 39 N HN 0.525 nan 8.380 nan 0.000 0.431 40 A N 0.533 123.192 122.820 -0.268 0.000 1.930 40 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 40 A C 2.458 179.811 177.584 -0.384 0.000 1.175 40 A CA 1.002 52.868 52.037 -0.285 0.000 0.627 40 A CB -0.635 18.150 19.000 -0.358 0.000 0.815 40 A HN 0.084 nan 8.150 nan 0.000 0.443 41 V N -0.387 119.168 119.914 -0.599 0.000 2.287 41 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 41 V C 2.580 178.518 176.094 -0.261 0.000 1.053 41 V CA 2.088 64.088 62.300 -0.499 0.000 1.027 41 V CB -0.837 30.634 31.823 -0.585 0.000 0.646 41 V HN 0.376 nan 8.190 nan 0.000 0.447 42 V N 0.014 119.810 119.914 -0.196 0.000 2.255 42 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 42 V C 2.487 178.534 176.094 -0.078 0.000 1.051 42 V CA 2.493 64.737 62.300 -0.093 0.000 1.018 42 V CB -0.632 31.174 31.823 -0.027 0.000 0.641 42 V HN 0.711 nan 8.190 nan 0.000 0.445 43 E N 0.615 120.766 120.200 -0.082 0.000 2.209 43 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 43 E C 2.069 178.633 176.600 -0.059 0.000 0.993 43 E CA 1.394 57.762 56.400 -0.054 0.000 0.819 43 E CB -0.168 29.509 29.700 -0.039 0.000 0.745 43 E HN 0.729 nan 8.360 nan 0.000 0.477 44 S N -0.020 115.625 115.700 -0.093 0.000 2.562 44 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 44 S C 0.806 175.367 174.600 -0.066 0.000 0.975 44 S CA 0.595 58.747 58.200 -0.080 0.000 0.918 44 S CB -0.083 63.053 63.200 -0.107 0.000 0.772 44 S HN 0.461 nan 8.310 nan 0.000 0.531 45 N N 0.570 119.231 118.700 -0.065 0.000 2.776 45 N HA -0.150 4.589 4.740 -0.000 0.000 0.249 45 N C 0.669 176.146 175.510 -0.054 0.000 1.111 45 N CA 1.322 54.342 53.050 -0.049 0.000 0.711 45 N CB -1.691 36.776 38.487 -0.033 0.000 1.065 45 N HN 1.266 nan 8.380 nan 0.000 0.556 46 G N -2.338 106.415 108.800 -0.079 0.000 2.136 46 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 46 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 46 G C 0.881 175.738 174.900 -0.071 0.000 0.989 46 G CA 1.300 46.353 45.100 -0.079 0.000 0.682 46 G HN 1.273 nan 8.290 nan 0.000 0.522 47 T N -2.684 111.825 114.554 -0.074 0.000 3.051 47 T HA 0.474 4.824 4.350 -0.000 0.000 0.255 47 T C 1.127 175.789 174.700 -0.062 0.000 1.085 47 T CA 0.750 62.816 62.100 -0.055 0.000 1.109 47 T CB 0.427 69.271 68.868 -0.039 0.000 0.921 47 T HN 0.814 nan 8.240 nan 0.000 0.488 48 L N 3.911 125.070 121.223 -0.107 0.000 2.380 48 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 48 L C 0.155 176.962 176.870 -0.104 0.000 1.138 48 L CA 0.256 55.025 54.840 -0.120 0.000 0.832 48 L CB 0.954 42.857 42.059 -0.260 0.000 1.124 48 L HN 0.517 nan 8.230 nan 0.000 0.454 49 T N 2.238 116.795 114.554 0.005 0.000 2.887 49 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 49 T C -0.557 174.255 174.700 0.187 0.000 1.087 49 T CA -0.967 61.188 62.100 0.092 0.000 1.009 49 T CB 1.073 69.959 68.868 0.029 0.000 1.203 49 T HN 0.553 nan 8.240 nan 0.000 0.518 50 L N 2.473 123.764 121.223 0.113 0.000 2.361 50 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 50 L C 1.522 178.255 176.870 -0.229 0.000 1.113 50 L CA 0.534 55.227 54.840 -0.244 0.000 0.849 50 L CB 0.981 42.743 42.059 -0.495 0.000 1.155 50 L HN 0.978 nan 8.230 nan 0.000 0.452 51 S N 3.685 119.222 115.700 -0.272 0.000 2.355 51 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 51 S C 0.234 174.736 174.600 -0.164 0.000 1.037 51 S CA 1.019 59.116 58.200 -0.172 0.000 0.955 51 S CB -0.142 62.978 63.200 -0.134 0.000 0.877 51 S HN 0.914 nan 8.310 nan 0.000 0.488 52 H N -2.694 116.212 119.070 -0.274 0.000 2.932 52 H HA 0.564 5.120 4.556 -0.000 0.000 0.307 52 H C -1.490 173.583 175.328 -0.424 0.000 1.391 52 H CA -1.198 54.675 56.048 -0.291 0.000 1.130 52 H CB -0.229 29.477 29.762 -0.093 0.000 1.836 52 H HN 0.143 nan 8.280 nan 0.000 0.522 53 F N 0.860 120.828 119.950 0.030 0.000 2.384 53 F HA 0.578 5.105 4.527 0.000 0.000 0.338 53 F C 1.434 177.276 175.800 0.069 0.000 1.103 53 F CA 1.284 59.259 58.000 -0.042 0.000 1.157 53 F CB 1.290 40.260 39.000 -0.050 0.000 1.167 53 F HN 1.155 nan 8.300 nan 0.000 0.529 54 G N 2.036 110.918 108.800 0.136 0.000 2.525 54 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.685 54 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.685 54 G C -1.207 173.733 174.900 0.067 0.000 1.290 54 G CA -1.344 43.820 45.100 0.107 0.000 0.915 54 G HN 0.602 nan 8.290 nan 0.000 0.548 55 K N -0.750 119.703 120.400 0.090 0.000 2.258 55 K HA 0.467 4.786 4.320 -0.000 0.000 0.264 55 K C 0.882 177.576 176.600 0.156 0.000 1.007 55 K CA -0.228 56.111 56.287 0.088 0.000 0.941 55 K CB 0.616 33.177 32.500 0.102 0.000 0.966 55 K HN 0.619 nan 8.250 nan 0.000 0.480 56 c N 0.000 118.654 118.600 0.091 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.402 56.329 0.122 0.000 1.963 56 c CB 0.000 42.534 42.510 0.041 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568