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 1sgq_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTGEYRPLcG 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 0.000 176.147 176.094 0.088 0.000 1.182 6 V CA 0.000 62.369 62.300 0.115 0.000 1.235 6 V CB 0.000 31.872 31.823 0.082 0.000 1.184 7 D N 5.554 126.006 120.400 0.086 0.000 2.381 7 D HA 0.527 5.167 4.640 -0.000 0.000 0.235 7 D C 0.241 176.595 176.300 0.089 0.000 1.068 7 D CA -0.092 53.956 54.000 0.080 0.000 0.832 7 D CB 1.622 42.470 40.800 0.080 0.000 1.101 7 D HN 0.728 nan 8.370 nan 0.000 0.515 8 c N 3.237 121.865 118.600 0.047 0.000 2.404 8 c HA 0.155 4.725 4.570 -0.000 0.000 0.325 8 c C 2.156 176.354 174.090 0.179 0.000 1.363 8 c CA 0.104 56.442 56.329 0.013 0.000 1.775 8 c CB -1.927 40.468 42.510 -0.192 0.000 2.254 8 c HN 0.742 nan 8.230 nan 0.000 0.568 9 S N 1.589 117.385 115.700 0.160 0.000 2.423 9 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 9 S C 1.043 175.719 174.600 0.128 0.000 1.014 9 S CA 1.249 59.522 58.200 0.121 0.000 0.965 9 S CB -0.273 62.971 63.200 0.073 0.000 0.785 9 S HN 0.680 nan 8.310 nan 0.000 0.495 10 E N 0.315 120.610 120.200 0.159 0.000 2.359 10 E HA 0.302 4.652 4.350 -0.000 0.000 0.187 10 E C -0.789 175.725 176.600 -0.145 0.000 1.081 10 E CA -0.160 56.241 56.400 0.002 0.000 0.929 10 E CB -0.452 29.225 29.700 -0.038 0.000 1.086 10 E HN 0.631 nan 8.360 nan 0.000 0.462 11 Y N 0.919 121.211 120.300 -0.014 0.000 2.534 11 Y HA 0.431 4.981 4.550 -0.001 0.000 0.329 11 Y C -1.836 174.047 175.900 -0.029 0.000 1.154 11 Y CA -2.871 55.215 58.100 -0.023 0.000 1.192 11 Y CB 0.741 39.177 38.460 -0.040 0.000 1.275 11 Y HN -0.069 nan 8.280 nan 0.000 0.491 12 P HA 0.331 nan 4.420 nan 0.000 0.276 12 P C -1.628 175.623 177.300 -0.082 0.000 1.261 12 P CA -0.674 62.486 63.100 0.101 0.000 0.800 12 P CB 1.295 33.033 31.700 0.062 0.000 1.066 13 K N 0.752 121.115 120.400 -0.061 0.000 2.378 13 K HA 0.333 4.653 4.320 -0.000 0.000 0.252 13 K C -1.742 174.847 176.600 -0.017 0.000 0.931 13 K CA -1.568 54.647 56.287 -0.120 0.000 0.794 13 K CB 2.057 34.412 32.500 -0.242 0.000 1.181 13 K HN 0.251 nan 8.250 nan 0.000 0.425 14 P HA -0.039 nan 4.420 nan 0.000 0.226 14 P C -0.534 176.774 177.300 0.013 0.000 1.153 14 P CA 0.602 63.701 63.100 -0.002 0.000 0.777 14 P CB 0.461 32.155 31.700 -0.010 0.000 0.794 15 A N -1.420 121.409 122.820 0.014 0.000 2.587 15 A HA 0.612 4.932 4.320 -0.000 0.000 0.293 15 A C -1.276 176.338 177.584 0.050 0.000 1.087 15 A CA -0.455 51.601 52.037 0.031 0.000 0.692 15 A CB 1.002 20.014 19.000 0.021 0.000 1.291 15 A HN 0.089 nan 8.150 nan 0.000 0.407 16 c N 0.915 119.555 118.600 0.066 0.000 2.634 16 c HA 0.829 5.399 4.570 -0.000 0.000 0.313 16 c C 1.007 175.140 174.090 0.073 0.000 1.198 16 c CA -0.003 56.378 56.329 0.087 0.000 1.605 16 c CB 1.607 44.185 42.510 0.114 0.000 2.196 16 c HN 1.087 nan 8.230 nan 0.000 0.486 17 T N -0.329 114.269 114.554 0.073 0.000 2.748 17 T HA 0.437 4.786 4.350 -0.000 0.000 0.304 17 T C 0.839 175.585 174.700 0.078 0.000 1.041 17 T CA 0.244 62.383 62.100 0.065 0.000 1.033 17 T CB 0.665 69.568 68.868 0.058 0.000 0.995 17 T HN 1.016 nan 8.240 nan 0.000 0.536 18 G N 0.379 109.223 108.800 0.074 0.000 4.044 18 G HA2 0.276 4.236 3.960 -0.000 0.000 0.297 18 G HA3 0.276 4.236 3.960 -0.000 0.000 0.297 18 G C 0.333 175.296 174.900 0.105 0.000 1.101 18 G CA -0.558 44.595 45.100 0.088 0.000 0.884 18 G HN 0.882 nan 8.290 nan 0.000 0.538 19 E N 0.015 120.276 120.200 0.102 0.000 2.374 19 E HA 0.134 4.484 4.350 -0.000 0.000 0.260 19 E C -1.415 175.292 176.600 0.177 0.000 1.101 19 E CA -0.816 55.656 56.400 0.119 0.000 0.907 19 E CB 1.341 31.092 29.700 0.084 0.000 1.014 19 E HN 0.085 nan 8.360 nan 0.000 0.427 20 Y N 1.618 121.940 120.300 0.036 0.000 2.369 20 Y HA 0.387 4.936 4.550 -0.001 0.000 0.337 20 Y C -0.643 175.280 175.900 0.039 0.000 0.961 20 Y CA -0.822 57.300 58.100 0.038 0.000 1.186 20 Y CB 0.848 39.325 38.460 0.028 0.000 1.139 20 Y HN 0.483 nan 8.280 nan 0.000 0.494 21 R N 7.348 127.635 120.500 -0.354 0.000 2.855 21 R HA 0.253 4.593 4.340 -0.000 0.000 0.261 21 R C -2.913 173.177 176.300 -0.350 0.000 1.826 21 R CA -1.738 54.192 56.100 -0.284 0.000 1.435 21 R CB 1.001 31.244 30.300 -0.096 0.000 1.383 21 R HN 0.442 nan 8.270 nan 0.000 0.583 22 P HA 0.145 nan 4.420 nan 0.000 0.272 22 P C -0.635 176.563 177.300 -0.171 0.000 1.230 22 P CA -0.057 62.798 63.100 -0.407 0.000 0.788 22 P CB 1.323 32.721 31.700 -0.503 0.000 0.949 23 L N 0.732 121.870 121.223 -0.142 0.000 2.388 23 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 23 L C -0.155 176.580 176.870 -0.225 0.000 0.998 23 L CA -0.980 53.722 54.840 -0.230 0.000 0.817 23 L CB 2.367 44.183 42.059 -0.405 0.000 1.338 23 L HN 0.417 nan 8.230 nan 0.000 0.414 24 c N 2.165 120.520 118.600 -0.409 0.000 2.255 24 c HA 0.733 5.302 4.570 -0.000 0.000 0.326 24 c C 0.921 174.837 174.090 -0.290 0.000 1.258 24 c CA -0.440 55.647 56.329 -0.404 0.000 1.676 24 c CB -0.296 41.656 42.510 -0.930 0.000 2.314 24 c HN 0.899 nan 8.230 nan 0.000 0.509 25 G N 3.771 112.608 108.800 0.063 0.000 2.537 25 G HA2 0.355 4.314 3.960 -0.000 0.000 0.273 25 G HA3 0.355 4.314 3.960 -0.000 0.000 0.273 25 G C 0.926 175.890 174.900 0.107 0.000 1.189 25 G CA 0.293 45.542 45.100 0.248 0.000 0.881 25 G HN 1.154 nan 8.290 nan 0.000 0.535 26 S N -0.571 115.196 115.700 0.112 0.000 2.547 26 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 26 S C 1.183 175.822 174.600 0.064 0.000 0.980 26 S CA 1.218 59.455 58.200 0.060 0.000 0.941 26 S CB -0.016 63.210 63.200 0.044 0.000 0.763 26 S HN 0.660 nan 8.310 nan 0.000 0.532 27 D N 0.974 121.435 120.400 0.102 0.000 2.325 27 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 27 D C 0.217 176.553 176.300 0.059 0.000 1.096 27 D CA -0.279 53.770 54.000 0.082 0.000 0.844 27 D CB -0.958 39.911 40.800 0.114 0.000 0.925 27 D HN 0.263 nan 8.370 nan 0.000 0.513 28 N N -0.124 118.606 118.700 0.050 0.000 2.778 28 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 28 N C -0.114 175.386 175.510 -0.017 0.000 1.069 28 N CA 0.831 53.891 53.050 0.017 0.000 0.831 28 N CB -1.189 37.308 38.487 0.016 0.000 1.142 28 N HN 0.497 nan 8.380 nan 0.000 0.573 29 K N 1.256 121.641 120.400 -0.026 0.000 2.172 29 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 29 K C -0.395 176.049 176.600 -0.260 0.000 1.013 29 K CA -0.138 56.037 56.287 -0.187 0.000 0.913 29 K CB 0.819 33.112 32.500 -0.345 0.000 1.055 29 K HN -0.124 nan 8.250 nan 0.000 0.461 30 T N 4.131 118.546 114.554 -0.233 0.000 2.779 30 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 30 T C -0.797 173.720 174.700 -0.305 0.000 0.938 30 T CA 0.090 62.089 62.100 -0.169 0.000 1.119 30 T CB -0.123 68.716 68.868 -0.048 0.000 0.891 30 T HN 0.288 nan 8.240 nan 0.000 0.526 31 Y N 1.176 121.490 120.300 0.023 0.000 2.313 31 Y HA 0.433 4.983 4.550 -0.001 0.000 0.332 31 Y C 1.544 177.453 175.900 0.015 0.000 1.071 31 Y CA -0.696 57.444 58.100 0.065 0.000 1.169 31 Y CB 1.086 39.646 38.460 0.167 0.000 1.192 31 Y HN 0.792 nan 8.280 nan 0.000 0.487 32 G N 2.202 111.103 108.800 0.169 0.000 2.534 32 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 32 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 32 G C -0.083 174.818 174.900 0.002 0.000 1.128 32 G CA 0.631 45.799 45.100 0.114 0.000 0.784 32 G HN 0.751 nan 8.290 nan 0.000 0.542 33 N N -2.767 115.984 118.700 0.085 0.000 3.227 33 N HA 0.098 4.838 4.740 -0.000 0.000 0.241 33 N C 0.428 175.995 175.510 0.095 0.000 1.480 33 N CA -0.717 52.360 53.050 0.045 0.000 0.886 33 N CB 0.721 39.245 38.487 0.062 0.000 1.406 33 N HN -0.212 nan 8.380 nan 0.000 0.514 34 K N -0.252 120.191 120.400 0.071 0.000 2.063 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 34 K C 1.485 178.124 176.600 0.065 0.000 1.048 34 K CA 1.792 58.125 56.287 0.077 0.000 0.928 34 K CB -0.519 32.023 32.500 0.070 0.000 0.713 34 K HN 0.628 nan 8.250 nan 0.000 0.442 35 c N 1.703 120.382 118.600 0.131 0.000 2.429 35 c HA -0.026 4.544 4.570 -0.000 0.000 0.277 35 c C 2.404 176.566 174.090 0.121 0.000 1.262 35 c CA 0.899 57.358 56.329 0.216 0.000 1.733 35 c CB -1.256 41.413 42.510 0.264 0.000 2.010 35 c HN 0.508 nan 8.230 nan 0.000 0.483 36 N N -0.455 118.323 118.700 0.130 0.000 2.142 36 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 36 N C 1.645 177.179 175.510 0.040 0.000 1.023 36 N CA 1.700 54.828 53.050 0.131 0.000 0.852 36 N CB -0.501 38.118 38.487 0.221 0.000 0.998 36 N HN 0.681 nan 8.380 nan 0.000 0.424 37 F N 1.911 121.769 119.950 -0.154 0.000 2.134 37 F HA -0.136 4.391 4.527 0.000 0.000 0.299 37 F C 2.440 177.948 175.800 -0.487 0.000 1.097 37 F CA 1.042 58.757 58.000 -0.476 0.000 1.264 37 F CB -0.529 38.269 39.000 -0.337 0.000 1.001 37 F HN -0.002 nan 8.300 nan 0.000 0.479 38 c N 0.936 119.231 118.600 -0.509 0.000 2.435 38 c HA -0.132 4.438 4.570 -0.000 0.000 0.279 38 c C 2.543 176.299 174.090 -0.556 0.000 1.321 38 c CA 1.145 57.000 56.329 -0.791 0.000 1.752 38 c CB -1.476 40.123 42.510 -1.518 0.000 1.959 38 c HN 0.530 nan 8.230 nan 0.000 0.500 39 N N 1.102 119.631 118.700 -0.285 0.000 2.331 39 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 39 N C 1.799 177.200 175.510 -0.182 0.000 1.019 39 N CA 1.371 54.377 53.050 -0.073 0.000 0.881 39 N CB -0.351 38.170 38.487 0.057 0.000 0.972 39 N HN 0.541 nan 8.380 nan 0.000 0.435 40 A N 0.494 123.121 122.820 -0.322 0.000 1.968 40 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 40 A C 2.447 179.794 177.584 -0.395 0.000 1.169 40 A CA 0.784 52.631 52.037 -0.317 0.000 0.638 40 A CB -0.572 18.169 19.000 -0.432 0.000 0.812 40 A HN 0.067 nan 8.150 nan 0.000 0.446 41 V N -0.293 119.254 119.914 -0.612 0.000 2.287 41 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 41 V C 2.594 178.523 176.094 -0.276 0.000 1.053 41 V CA 2.152 64.141 62.300 -0.517 0.000 1.027 41 V CB -0.733 30.713 31.823 -0.629 0.000 0.646 41 V HN 0.380 nan 8.190 nan 0.000 0.447 42 V N 0.069 119.853 119.914 -0.216 0.000 2.287 42 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 42 V C 2.473 178.515 176.094 -0.086 0.000 1.053 42 V CA 2.438 64.674 62.300 -0.106 0.000 1.027 42 V CB -0.648 31.150 31.823 -0.042 0.000 0.646 42 V HN 0.753 nan 8.190 nan 0.000 0.447 43 E N 0.814 120.955 120.200 -0.099 0.000 2.204 43 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 43 E C 1.952 178.512 176.600 -0.067 0.000 0.990 43 E CA 1.377 57.736 56.400 -0.067 0.000 0.821 43 E CB -0.129 29.541 29.700 -0.050 0.000 0.750 43 E HN 0.729 nan 8.360 nan 0.000 0.477 44 S N 0.056 115.698 115.700 -0.097 0.000 2.575 44 S HA 0.010 4.480 4.470 -0.000 0.000 0.215 44 S C 0.612 175.172 174.600 -0.067 0.000 0.966 44 S CA 0.347 58.501 58.200 -0.078 0.000 0.911 44 S CB -0.083 63.058 63.200 -0.098 0.000 0.780 44 S HN 0.429 nan 8.310 nan 0.000 0.514 45 N N 1.063 119.723 118.700 -0.067 0.000 2.758 45 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 45 N C 0.737 176.214 175.510 -0.055 0.000 1.076 45 N CA 1.216 54.235 53.050 -0.051 0.000 0.696 45 N CB -1.712 36.754 38.487 -0.035 0.000 0.979 45 N HN 1.230 nan 8.380 nan 0.000 0.550 46 G N -2.262 106.490 108.800 -0.079 0.000 2.148 46 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 46 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 46 G C 0.915 175.772 174.900 -0.071 0.000 0.981 46 G CA 1.315 46.368 45.100 -0.079 0.000 0.670 46 G HN 1.272 nan 8.290 nan 0.000 0.528 47 T N -2.360 112.151 114.554 -0.071 0.000 3.054 47 T HA 0.463 4.813 4.350 -0.000 0.000 0.259 47 T C 1.135 175.802 174.700 -0.055 0.000 1.092 47 T CA 0.776 62.845 62.100 -0.051 0.000 1.121 47 T CB 0.475 69.321 68.868 -0.036 0.000 0.912 47 T HN 0.861 nan 8.240 nan 0.000 0.489 48 L N 3.823 124.988 121.223 -0.097 0.000 2.349 48 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 48 L C 0.152 176.977 176.870 -0.075 0.000 1.115 48 L CA 0.243 55.026 54.840 -0.095 0.000 0.820 48 L CB 0.937 42.866 42.059 -0.218 0.000 1.135 48 L HN 0.454 nan 8.230 nan 0.000 0.445 49 T N 2.158 116.729 114.554 0.027 0.000 2.888 49 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 49 T C -0.557 174.262 174.700 0.200 0.000 1.063 49 T CA -0.970 61.188 62.100 0.098 0.000 1.010 49 T CB 1.015 69.905 68.868 0.036 0.000 1.214 49 T HN 0.584 nan 8.240 nan 0.000 0.533 50 L N 2.035 123.328 121.223 0.117 0.000 2.313 50 L HA 0.517 4.856 4.340 -0.000 0.000 0.282 50 L C 1.423 178.171 176.870 -0.203 0.000 1.092 50 L CA 0.452 55.166 54.840 -0.211 0.000 0.831 50 L CB 1.169 42.949 42.059 -0.465 0.000 1.159 50 L HN 0.945 nan 8.230 nan 0.000 0.442 51 S N 3.540 119.099 115.700 -0.235 0.000 2.412 51 S HA 0.152 4.621 4.470 -0.000 0.000 0.223 51 S C 0.098 174.620 174.600 -0.131 0.000 1.048 51 S CA 0.926 59.044 58.200 -0.136 0.000 0.954 51 S CB -0.175 62.968 63.200 -0.094 0.000 0.840 51 S HN 0.921 nan 8.310 nan 0.000 0.503 52 H N -2.801 116.099 119.070 -0.284 0.000 2.950 52 H HA 0.508 5.064 4.556 -0.000 0.000 0.307 52 H C -1.329 173.747 175.328 -0.421 0.000 1.403 52 H CA -1.207 54.645 56.048 -0.328 0.000 1.145 52 H CB -0.370 29.326 29.762 -0.110 0.000 1.844 52 H HN 0.096 nan 8.280 nan 0.000 0.515 53 F N 1.050 121.037 119.950 0.060 0.000 2.410 53 F HA 0.505 5.032 4.527 0.000 0.000 0.334 53 F C 1.644 177.492 175.800 0.081 0.000 1.134 53 F CA 1.467 59.455 58.000 -0.021 0.000 1.227 53 F CB 0.732 39.710 39.000 -0.037 0.000 1.194 53 F HN 1.156 nan 8.300 nan 0.000 0.571 54 G N 1.515 110.409 108.800 0.157 0.000 2.710 54 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.668 54 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.668 54 G C -0.891 174.029 174.900 0.033 0.000 1.320 54 G CA -1.147 44.014 45.100 0.102 0.000 0.860 54 G HN 0.670 nan 8.290 nan 0.000 0.538 55 K N -0.917 119.518 120.400 0.058 0.000 2.219 55 K HA 0.446 4.766 4.320 -0.000 0.000 0.258 55 K C 1.013 177.661 176.600 0.081 0.000 1.008 55 K CA -0.111 56.202 56.287 0.044 0.000 0.928 55 K CB 0.427 32.979 32.500 0.087 0.000 0.983 55 K HN 0.639 nan 8.250 nan 0.000 0.484 56 c N 0.000 118.612 118.600 0.019 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.358 56.329 0.048 0.000 1.963 56 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568