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 1cso_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTIEYRPLcG 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 0.000 176.137 176.094 0.071 0.000 1.182 6 V CA 0.000 62.350 62.300 0.083 0.000 1.235 6 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 7 D N 3.398 123.851 120.400 0.090 0.000 2.308 7 D HA 0.490 5.130 4.640 -0.000 0.000 0.242 7 D C 0.092 176.467 176.300 0.126 0.000 1.059 7 D CA -0.206 53.850 54.000 0.092 0.000 0.830 7 D CB 1.688 42.539 40.800 0.085 0.000 1.161 7 D HN 0.554 nan 8.370 nan 0.000 0.494 8 c N 3.352 122.009 118.600 0.096 0.000 2.395 8 c HA 0.253 4.823 4.570 -0.000 0.000 0.315 8 c C 1.747 175.972 174.090 0.225 0.000 1.399 8 c CA -0.385 56.007 56.329 0.106 0.000 1.788 8 c CB -1.507 40.931 42.510 -0.121 0.000 2.564 8 c HN 0.645 nan 8.230 nan 0.000 0.552 9 S N 1.101 116.917 115.700 0.194 0.000 2.387 9 S HA -0.097 4.372 4.470 -0.000 0.000 0.226 9 S C 1.478 176.152 174.600 0.124 0.000 1.026 9 S CA 1.001 59.278 58.200 0.129 0.000 0.972 9 S CB -0.120 63.127 63.200 0.079 0.000 0.814 9 S HN 0.725 nan 8.310 nan 0.000 0.477 10 E N 0.165 120.443 120.200 0.130 0.000 2.438 10 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 10 E C -0.864 175.596 176.600 -0.234 0.000 1.110 10 E CA 0.154 56.515 56.400 -0.064 0.000 0.893 10 E CB 0.072 29.679 29.700 -0.155 0.000 0.990 10 E HN 0.510 nan 8.360 nan 0.000 0.490 11 Y N 0.720 121.018 120.300 -0.003 0.000 2.496 11 Y HA 0.309 4.859 4.550 -0.001 0.000 0.331 11 Y C -1.755 174.135 175.900 -0.017 0.000 1.140 11 Y CA -2.804 55.289 58.100 -0.011 0.000 1.166 11 Y CB 0.565 39.013 38.460 -0.021 0.000 1.249 11 Y HN -0.050 nan 8.280 nan 0.000 0.479 12 P HA 0.342 nan 4.420 nan 0.000 0.278 12 P C -1.621 175.683 177.300 0.007 0.000 1.258 12 P CA -0.761 62.434 63.100 0.158 0.000 0.811 12 P CB 1.396 33.153 31.700 0.096 0.000 1.063 13 K N 1.185 121.601 120.400 0.027 0.000 2.345 13 K HA 0.307 4.627 4.320 -0.000 0.000 0.255 13 K C -1.724 174.886 176.600 0.016 0.000 0.934 13 K CA -1.676 54.570 56.287 -0.069 0.000 0.801 13 K CB 2.120 34.502 32.500 -0.196 0.000 1.137 13 K HN 0.286 nan 8.250 nan 0.000 0.424 14 P HA -0.074 nan 4.420 nan 0.000 0.230 14 P C -0.499 176.816 177.300 0.025 0.000 1.158 14 P CA 0.638 63.747 63.100 0.014 0.000 0.769 14 P CB 0.425 32.127 31.700 0.002 0.000 0.807 15 A N -1.414 121.422 122.820 0.027 0.000 2.606 15 A HA 0.617 4.937 4.320 -0.000 0.000 0.293 15 A C -1.427 176.190 177.584 0.055 0.000 1.082 15 A CA -0.441 51.619 52.037 0.038 0.000 0.685 15 A CB 1.015 20.030 19.000 0.024 0.000 1.284 15 A HN 0.091 nan 8.150 nan 0.000 0.408 16 c N 0.978 119.619 118.600 0.068 0.000 2.698 16 c HA 0.800 5.370 4.570 -0.000 0.000 0.309 16 c C 0.742 174.875 174.090 0.072 0.000 1.186 16 c CA -0.112 56.270 56.329 0.088 0.000 1.474 16 c CB 1.563 44.144 42.510 0.118 0.000 2.020 16 c HN 1.103 nan 8.230 nan 0.000 0.474 17 T N -0.168 114.428 114.554 0.070 0.000 2.813 17 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 17 T C 0.005 174.750 174.700 0.076 0.000 1.036 17 T CA -0.288 61.849 62.100 0.062 0.000 1.044 17 T CB 0.328 69.229 68.868 0.055 0.000 0.993 17 T HN 0.690 nan 8.240 nan 0.000 0.535 18 I N -1.088 119.526 120.570 0.072 0.000 2.997 18 I HA 0.357 4.527 4.170 -0.000 0.000 0.329 18 I C 0.346 176.523 176.117 0.101 0.000 1.367 18 I CA -1.018 60.336 61.300 0.088 0.000 0.902 18 I CB 0.015 38.062 38.000 0.077 0.000 2.104 18 I HN 0.623 nan 8.210 nan 0.000 0.581 19 E N 1.863 122.125 120.200 0.104 0.000 2.318 19 E HA 0.133 4.483 4.350 -0.000 0.000 0.265 19 E C -1.625 175.080 176.600 0.175 0.000 1.069 19 E CA -0.622 55.848 56.400 0.117 0.000 0.893 19 E CB 1.851 31.600 29.700 0.082 0.000 1.076 19 E HN 0.420 nan 8.360 nan 0.000 0.414 20 Y N 1.741 122.064 120.300 0.037 0.000 2.404 20 Y HA 0.345 4.894 4.550 -0.001 0.000 0.344 20 Y C -0.533 175.393 175.900 0.043 0.000 0.970 20 Y CA -0.710 57.415 58.100 0.041 0.000 1.180 20 Y CB 0.613 39.092 38.460 0.032 0.000 1.138 20 Y HN 0.476 nan 8.280 nan 0.000 0.510 21 R N 7.038 127.314 120.500 -0.373 0.000 2.855 21 R HA 0.233 4.573 4.340 -0.000 0.000 0.261 21 R C -2.899 173.200 176.300 -0.336 0.000 1.826 21 R CA -1.758 54.152 56.100 -0.317 0.000 1.435 21 R CB 0.843 31.078 30.300 -0.108 0.000 1.383 21 R HN 0.445 nan 8.270 nan 0.000 0.583 22 P HA 0.047 nan 4.420 nan 0.000 0.268 22 P C -0.563 176.662 177.300 -0.125 0.000 1.205 22 P CA 0.240 63.145 63.100 -0.325 0.000 0.771 22 P CB 1.033 32.515 31.700 -0.363 0.000 0.858 23 L N 1.834 123.003 121.223 -0.091 0.000 2.381 23 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 23 L C 0.014 176.778 176.870 -0.177 0.000 0.997 23 L CA -0.978 53.741 54.840 -0.201 0.000 0.818 23 L CB 2.249 44.071 42.059 -0.395 0.000 1.310 23 L HN 0.394 nan 8.230 nan 0.000 0.416 24 c N 2.232 120.597 118.600 -0.392 0.000 2.255 24 c HA 0.740 5.310 4.570 -0.000 0.000 0.326 24 c C 0.924 174.856 174.090 -0.264 0.000 1.258 24 c CA -0.306 55.790 56.329 -0.387 0.000 1.676 24 c CB -0.232 41.679 42.510 -0.999 0.000 2.314 24 c HN 0.925 nan 8.230 nan 0.000 0.509 25 G N 3.580 112.427 108.800 0.079 0.000 2.528 25 G HA2 0.377 4.337 3.960 -0.000 0.000 0.289 25 G HA3 0.377 4.337 3.960 -0.000 0.000 0.289 25 G C 0.893 175.848 174.900 0.092 0.000 1.192 25 G CA 0.265 45.473 45.100 0.180 0.000 0.921 25 G HN 1.153 nan 8.290 nan 0.000 0.512 26 S N -0.863 114.884 115.700 0.080 0.000 2.547 26 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 26 S C 1.047 175.681 174.600 0.058 0.000 0.980 26 S CA 1.237 59.466 58.200 0.048 0.000 0.941 26 S CB -0.051 63.166 63.200 0.029 0.000 0.763 26 S HN 0.636 nan 8.310 nan 0.000 0.532 27 D N 0.708 121.164 120.400 0.093 0.000 2.388 27 D HA 0.124 4.763 4.640 -0.000 0.000 0.221 27 D C 0.186 176.530 176.300 0.073 0.000 1.133 27 D CA -0.444 53.604 54.000 0.081 0.000 0.831 27 D CB -1.028 39.836 40.800 0.107 0.000 0.962 27 D HN 0.225 nan 8.370 nan 0.000 0.502 28 N N 0.088 118.831 118.700 0.072 0.000 2.713 28 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 28 N C -0.195 175.337 175.510 0.037 0.000 1.117 28 N CA 0.820 53.901 53.050 0.052 0.000 0.770 28 N CB -1.012 37.499 38.487 0.039 0.000 1.137 28 N HN 0.508 nan 8.380 nan 0.000 0.566 29 K N 1.225 121.661 120.400 0.060 0.000 2.183 29 K HA 0.254 4.573 4.320 -0.000 0.000 0.274 29 K C -0.455 176.109 176.600 -0.060 0.000 1.009 29 K CA -0.150 56.096 56.287 -0.068 0.000 0.888 29 K CB 0.858 33.215 32.500 -0.238 0.000 1.078 29 K HN -0.138 nan 8.250 nan 0.000 0.459 30 T N 4.411 118.909 114.554 -0.095 0.000 2.737 30 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 30 T C -0.800 173.845 174.700 -0.092 0.000 0.922 30 T CA 0.041 62.132 62.100 -0.015 0.000 1.079 30 T CB -0.228 68.662 68.868 0.036 0.000 0.892 30 T HN 0.270 nan 8.240 nan 0.000 0.514 31 Y N 1.349 121.684 120.300 0.057 0.000 2.313 31 Y HA 0.411 4.961 4.550 -0.001 0.000 0.332 31 Y C 1.613 177.556 175.900 0.072 0.000 1.071 31 Y CA -0.728 57.427 58.100 0.092 0.000 1.169 31 Y CB 0.914 39.473 38.460 0.165 0.000 1.192 31 Y HN 0.764 nan 8.280 nan 0.000 0.487 32 G N 2.375 111.313 108.800 0.229 0.000 2.479 32 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.220 32 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.220 32 G C -0.004 174.950 174.900 0.091 0.000 1.115 32 G CA 1.058 46.300 45.100 0.238 0.000 0.757 32 G HN 0.784 nan 8.290 nan 0.000 0.560 33 N N -3.296 115.479 118.700 0.124 0.000 3.348 33 N HA 0.092 4.832 4.740 -0.000 0.000 0.233 33 N C 0.258 175.838 175.510 0.117 0.000 1.440 33 N CA -0.576 52.521 53.050 0.078 0.000 0.887 33 N CB 0.727 39.264 38.487 0.084 0.000 1.410 33 N HN -0.152 nan 8.380 nan 0.000 0.502 34 K N -0.477 119.975 120.400 0.087 0.000 2.147 34 K HA -0.121 4.198 4.320 -0.000 0.000 0.205 34 K C 1.358 178.013 176.600 0.093 0.000 1.049 34 K CA 1.607 57.949 56.287 0.091 0.000 0.936 34 K CB -0.317 32.227 32.500 0.075 0.000 0.722 34 K HN 0.595 nan 8.250 nan 0.000 0.446 35 c N 1.175 119.869 118.600 0.157 0.000 2.446 35 c HA -0.015 4.554 4.570 -0.000 0.000 0.277 35 c C 2.313 176.486 174.090 0.138 0.000 1.275 35 c CA 0.765 57.245 56.329 0.252 0.000 1.727 35 c CB -1.218 41.460 42.510 0.280 0.000 2.010 35 c HN 0.531 nan 8.230 nan 0.000 0.486 36 N N -0.461 118.324 118.700 0.141 0.000 2.080 36 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 36 N C 1.699 177.249 175.510 0.067 0.000 1.036 36 N CA 1.809 54.950 53.050 0.150 0.000 0.846 36 N CB -0.527 38.096 38.487 0.225 0.000 1.015 36 N HN 0.652 nan 8.380 nan 0.000 0.423 37 F N 2.028 121.913 119.950 -0.110 0.000 2.091 37 F HA -0.249 4.279 4.527 0.001 0.000 0.299 37 F C 2.525 178.037 175.800 -0.479 0.000 1.103 37 F CA 1.334 59.071 58.000 -0.439 0.000 1.228 37 F CB -0.536 38.231 39.000 -0.388 0.000 0.984 37 F HN 0.054 nan 8.300 nan 0.000 0.477 38 c N 0.676 118.987 118.600 -0.481 0.000 2.435 38 c HA -0.128 4.442 4.570 -0.000 0.000 0.279 38 c C 2.613 176.321 174.090 -0.636 0.000 1.321 38 c CA 1.108 56.947 56.329 -0.817 0.000 1.752 38 c CB -1.517 40.035 42.510 -1.597 0.000 1.959 38 c HN 0.548 nan 8.230 nan 0.000 0.500 39 N N 1.204 119.687 118.700 -0.361 0.000 2.142 39 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 39 N C 1.902 177.315 175.510 -0.161 0.000 1.023 39 N CA 1.662 54.660 53.050 -0.086 0.000 0.852 39 N CB -0.513 38.011 38.487 0.061 0.000 0.998 39 N HN 0.504 nan 8.380 nan 0.000 0.424 40 A N 0.671 123.344 122.820 -0.245 0.000 1.908 40 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 40 A C 2.510 179.884 177.584 -0.349 0.000 1.181 40 A CA 1.416 53.307 52.037 -0.244 0.000 0.627 40 A CB -0.870 17.981 19.000 -0.248 0.000 0.818 40 A HN 0.111 nan 8.150 nan 0.000 0.445 41 V N -0.432 119.139 119.914 -0.572 0.000 2.332 41 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 41 V C 2.581 178.523 176.094 -0.254 0.000 1.055 41 V CA 2.080 64.090 62.300 -0.484 0.000 1.038 41 V CB -0.803 30.674 31.823 -0.577 0.000 0.651 41 V HN 0.389 nan 8.190 nan 0.000 0.450 42 V N -0.255 119.540 119.914 -0.198 0.000 2.261 42 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 42 V C 2.459 178.509 176.094 -0.073 0.000 1.047 42 V CA 2.433 64.679 62.300 -0.090 0.000 1.015 42 V CB -0.588 31.218 31.823 -0.027 0.000 0.642 42 V HN 0.655 nan 8.190 nan 0.000 0.446 43 E N 0.349 120.503 120.200 -0.076 0.000 2.209 43 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 43 E C 2.053 178.621 176.600 -0.054 0.000 0.993 43 E CA 1.353 57.723 56.400 -0.050 0.000 0.819 43 E CB -0.090 29.588 29.700 -0.037 0.000 0.745 43 E HN 0.729 nan 8.360 nan 0.000 0.477 44 S N -0.183 115.467 115.700 -0.084 0.000 2.593 44 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 44 S C 0.745 175.308 174.600 -0.061 0.000 0.966 44 S CA 0.428 58.585 58.200 -0.072 0.000 0.914 44 S CB -0.171 62.970 63.200 -0.100 0.000 0.776 44 S HN 0.486 nan 8.310 nan 0.000 0.523 45 N N 0.544 119.208 118.700 -0.059 0.000 2.776 45 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 45 N C 0.705 176.185 175.510 -0.050 0.000 1.112 45 N CA 0.478 53.501 53.050 -0.044 0.000 0.733 45 N CB -1.564 36.905 38.487 -0.030 0.000 1.097 45 N HN 1.166 nan 8.380 nan 0.000 0.558 46 G N -1.490 107.266 108.800 -0.074 0.000 2.137 46 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.237 46 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.237 46 G C 0.668 175.528 174.900 -0.066 0.000 1.002 46 G CA 1.335 46.391 45.100 -0.074 0.000 0.702 46 G HN 0.920 nan 8.290 nan 0.000 0.515 47 T N -2.611 111.901 114.554 -0.069 0.000 3.037 47 T HA 0.494 4.844 4.350 -0.000 0.000 0.251 47 T C 1.086 175.750 174.700 -0.060 0.000 1.079 47 T CA 0.713 62.782 62.100 -0.051 0.000 1.067 47 T CB 0.503 69.349 68.868 -0.037 0.000 0.948 47 T HN 0.922 nan 8.240 nan 0.000 0.496 48 L N 3.817 124.977 121.223 -0.105 0.000 2.349 48 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 48 L C -0.004 176.801 176.870 -0.109 0.000 1.115 48 L CA 0.271 55.033 54.840 -0.129 0.000 0.820 48 L CB 1.080 42.987 42.059 -0.252 0.000 1.135 48 L HN 0.463 nan 8.230 nan 0.000 0.445 49 T N 2.388 116.936 114.554 -0.010 0.000 2.901 49 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 49 T C -0.672 174.119 174.700 0.151 0.000 1.084 49 T CA -0.946 61.199 62.100 0.075 0.000 1.008 49 T CB 1.133 70.013 68.868 0.021 0.000 1.170 49 T HN 0.633 nan 8.240 nan 0.000 0.509 50 L N 2.454 123.726 121.223 0.080 0.000 2.331 50 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 50 L C 1.314 178.061 176.870 -0.206 0.000 1.106 50 L CA 0.711 55.411 54.840 -0.233 0.000 0.824 50 L CB 1.114 42.849 42.059 -0.541 0.000 1.142 50 L HN 0.999 nan 8.230 nan 0.000 0.443 51 S N 3.047 118.608 115.700 -0.232 0.000 2.460 51 S HA 0.222 4.691 4.470 -0.000 0.000 0.226 51 S C 0.193 174.743 174.600 -0.083 0.000 1.057 51 S CA 0.681 58.812 58.200 -0.116 0.000 0.948 51 S CB -0.307 62.868 63.200 -0.042 0.000 0.822 51 S HN 0.936 nan 8.310 nan 0.000 0.512 52 H N -2.157 116.753 119.070 -0.268 0.000 2.950 52 H HA 0.600 5.156 4.556 -0.000 0.000 0.307 52 H C -1.665 173.443 175.328 -0.367 0.000 1.403 52 H CA -1.290 54.596 56.048 -0.270 0.000 1.145 52 H CB -0.321 29.392 29.762 -0.081 0.000 1.844 52 H HN 0.074 nan 8.280 nan 0.000 0.515 53 F N 1.037 121.032 119.950 0.076 0.000 2.375 53 F HA 0.591 5.118 4.527 0.000 0.000 0.333 53 F C 1.488 177.346 175.800 0.096 0.000 1.104 53 F CA 1.341 59.331 58.000 -0.017 0.000 1.149 53 F CB 1.427 40.405 39.000 -0.036 0.000 1.190 53 F HN 1.173 nan 8.300 nan 0.000 0.533 54 G N 1.831 110.732 108.800 0.168 0.000 2.710 54 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.668 54 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.668 54 G C -0.943 174.002 174.900 0.075 0.000 1.320 54 G CA -0.819 44.353 45.100 0.119 0.000 0.860 54 G HN 0.875 nan 8.290 nan 0.000 0.538 55 K N -0.673 119.789 120.400 0.102 0.000 2.319 55 K HA 0.512 4.832 4.320 -0.000 0.000 0.265 55 K C 0.821 177.525 176.600 0.174 0.000 1.000 55 K CA -0.177 56.173 56.287 0.105 0.000 0.943 55 K CB 0.454 33.029 32.500 0.126 0.000 0.950 55 K HN 0.631 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.656 118.600 0.094 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.410 56.329 0.134 0.000 1.963 56 c CB 0.000 42.542 42.510 0.054 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568