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 1sgd_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTDEYRPLcG 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 0.000 176.148 176.094 0.089 0.000 1.182 6 V CA 0.000 62.369 62.300 0.114 0.000 1.235 6 V CB 0.000 31.870 31.823 0.078 0.000 1.184 7 D N 5.341 125.798 120.400 0.094 0.000 2.303 7 D HA 0.409 5.049 4.640 -0.001 0.000 0.236 7 D C 0.139 176.504 176.300 0.108 0.000 1.068 7 D CA -0.155 53.899 54.000 0.090 0.000 0.830 7 D CB 1.954 42.806 40.800 0.087 0.000 1.109 7 D HN 0.805 nan 8.370 nan 0.000 0.496 8 c N 3.120 121.762 118.600 0.070 0.000 2.492 8 c HA 0.091 4.661 4.570 -0.001 0.000 0.317 8 c C 2.293 176.501 174.090 0.197 0.000 1.347 8 c CA -0.072 56.289 56.329 0.054 0.000 1.759 8 c CB -1.863 40.544 42.510 -0.173 0.000 2.127 8 c HN 0.689 nan 8.230 nan 0.000 0.579 9 S N 1.811 117.613 115.700 0.170 0.000 2.402 9 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 9 S C 1.153 175.830 174.600 0.130 0.000 1.021 9 S CA 1.396 59.670 58.200 0.124 0.000 0.974 9 S CB -0.322 62.921 63.200 0.072 0.000 0.800 9 S HN 0.664 nan 8.310 nan 0.000 0.484 10 E N 0.398 120.690 120.200 0.153 0.000 2.485 10 E HA 0.211 4.561 4.350 -0.001 0.000 0.194 10 E C -0.644 175.798 176.600 -0.263 0.000 1.098 10 E CA 0.117 56.486 56.400 -0.052 0.000 0.878 10 E CB -0.522 29.105 29.700 -0.121 0.000 0.939 10 E HN 0.694 nan 8.360 nan 0.000 0.503 11 Y N 0.516 120.807 120.300 -0.014 0.000 2.567 11 Y HA 0.423 4.973 4.550 -0.001 0.000 0.333 11 Y C -1.858 174.024 175.900 -0.030 0.000 1.106 11 Y CA -3.034 55.051 58.100 -0.025 0.000 1.157 11 Y CB 0.711 39.146 38.460 -0.042 0.000 1.277 11 Y HN -0.110 nan 8.280 nan 0.000 0.490 12 P HA 0.303 nan 4.420 nan 0.000 0.276 12 P C -1.505 175.784 177.300 -0.018 0.000 1.252 12 P CA -0.677 62.505 63.100 0.138 0.000 0.802 12 P CB 1.184 32.928 31.700 0.072 0.000 1.035 13 K N 0.947 121.352 120.400 0.008 0.000 2.316 13 K HA 0.347 4.667 4.320 -0.001 0.000 0.251 13 K C -1.717 174.888 176.600 0.008 0.000 0.934 13 K CA -1.603 54.642 56.287 -0.070 0.000 0.802 13 K CB 1.844 34.248 32.500 -0.160 0.000 1.171 13 K HN 0.258 nan 8.250 nan 0.000 0.426 14 P HA -0.001 nan 4.420 nan 0.000 0.229 14 P C -0.591 176.722 177.300 0.020 0.000 1.160 14 P CA 0.492 63.597 63.100 0.008 0.000 0.777 14 P CB 0.494 32.193 31.700 -0.002 0.000 0.814 15 A N -1.287 121.546 122.820 0.022 0.000 2.572 15 A HA 0.617 4.936 4.320 -0.001 0.000 0.295 15 A C -1.262 176.354 177.584 0.054 0.000 1.072 15 A CA -0.429 51.630 52.037 0.035 0.000 0.691 15 A CB 1.023 20.038 19.000 0.024 0.000 1.291 15 A HN 0.067 nan 8.150 nan 0.000 0.404 16 c N 1.088 119.729 118.600 0.068 0.000 2.563 16 c HA 0.817 5.386 4.570 -0.001 0.000 0.314 16 c C 0.927 175.061 174.090 0.073 0.000 1.199 16 c CA -0.113 56.269 56.329 0.088 0.000 1.564 16 c CB 1.529 44.108 42.510 0.115 0.000 2.173 16 c HN 1.061 nan 8.230 nan 0.000 0.485 17 T N -1.131 113.468 114.554 0.074 0.000 2.813 17 T HA 0.200 4.550 4.350 -0.001 0.000 0.297 17 T C -0.033 174.714 174.700 0.079 0.000 1.036 17 T CA -0.045 62.094 62.100 0.065 0.000 1.044 17 T CB 0.512 69.416 68.868 0.059 0.000 0.993 17 T HN 0.620 nan 8.240 nan 0.000 0.535 18 D N 1.030 121.474 120.400 0.074 0.000 2.738 18 D HA 0.123 4.763 4.640 -0.001 0.000 0.246 18 D C 0.678 177.039 176.300 0.102 0.000 1.270 18 D CA -0.294 53.758 54.000 0.087 0.000 0.833 18 D CB 0.149 40.990 40.800 0.068 0.000 1.040 18 D HN 0.708 nan 8.370 nan 0.000 0.487 19 E N 0.303 120.566 120.200 0.104 0.000 2.349 19 E HA 0.022 4.372 4.350 -0.001 0.000 0.262 19 E C -0.828 175.884 176.600 0.185 0.000 1.088 19 E CA -0.598 55.874 56.400 0.121 0.000 0.899 19 E CB 1.259 31.011 29.700 0.087 0.000 1.044 19 E HN 0.046 nan 8.360 nan 0.000 0.420 20 Y N 1.589 121.912 120.300 0.038 0.000 2.342 20 Y HA 0.410 4.959 4.550 -0.001 0.000 0.338 20 Y C -0.738 175.187 175.900 0.042 0.000 0.965 20 Y CA -0.790 57.334 58.100 0.040 0.000 1.159 20 Y CB 0.948 39.427 38.460 0.031 0.000 1.157 20 Y HN 0.490 nan 8.280 nan 0.000 0.486 21 R N 7.237 127.543 120.500 -0.325 0.000 2.850 21 R HA 0.271 4.610 4.340 -0.001 0.000 0.266 21 R C -2.969 173.120 176.300 -0.352 0.000 1.782 21 R CA -1.727 54.193 56.100 -0.299 0.000 1.310 21 R CB 1.059 31.302 30.300 -0.095 0.000 1.337 21 R HN 0.434 nan 8.270 nan 0.000 0.546 22 P HA 0.192 nan 4.420 nan 0.000 0.274 22 P C -0.596 176.611 177.300 -0.156 0.000 1.231 22 P CA -0.161 62.719 63.100 -0.367 0.000 0.790 22 P CB 1.318 32.770 31.700 -0.413 0.000 0.951 23 L N 1.106 122.252 121.223 -0.127 0.000 2.370 23 L HA 0.453 4.793 4.340 -0.001 0.000 0.266 23 L C -0.099 176.651 176.870 -0.200 0.000 1.002 23 L CA -0.954 53.752 54.840 -0.224 0.000 0.818 23 L CB 2.411 44.218 42.059 -0.420 0.000 1.325 23 L HN 0.423 nan 8.230 nan 0.000 0.418 24 c N 2.337 120.706 118.600 -0.384 0.000 2.251 24 c HA 0.715 5.285 4.570 -0.001 0.000 0.323 24 c C 0.912 174.832 174.090 -0.285 0.000 1.241 24 c CA -0.487 55.615 56.329 -0.379 0.000 1.601 24 c CB -0.322 41.671 42.510 -0.861 0.000 2.251 24 c HN 0.910 nan 8.230 nan 0.000 0.488 25 G N 3.772 112.612 108.800 0.068 0.000 2.572 25 G HA2 0.341 4.300 3.960 -0.001 0.000 0.261 25 G HA3 0.341 4.300 3.960 -0.001 0.000 0.261 25 G C 0.929 175.887 174.900 0.097 0.000 1.197 25 G CA 0.297 45.534 45.100 0.228 0.000 0.870 25 G HN 1.199 nan 8.290 nan 0.000 0.548 26 S N -0.936 114.826 115.700 0.104 0.000 2.603 26 S HA -0.083 4.387 4.470 -0.001 0.000 0.229 26 S C 1.042 175.678 174.600 0.061 0.000 0.972 26 S CA 1.108 59.340 58.200 0.054 0.000 0.935 26 S CB -0.014 63.209 63.200 0.038 0.000 0.769 26 S HN 0.629 nan 8.310 nan 0.000 0.536 27 D N 0.806 121.266 120.400 0.100 0.000 2.340 27 D HA 0.120 4.759 4.640 -0.001 0.000 0.217 27 D C 0.246 176.578 176.300 0.054 0.000 1.081 27 D CA -0.330 53.718 54.000 0.080 0.000 0.842 27 D CB -0.843 40.027 40.800 0.116 0.000 0.934 27 D HN 0.250 nan 8.370 nan 0.000 0.511 28 N N -0.217 118.512 118.700 0.048 0.000 2.800 28 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 28 N C -0.228 175.275 175.510 -0.012 0.000 1.078 28 N CA 0.765 53.825 53.050 0.016 0.000 0.804 28 N CB -1.254 37.242 38.487 0.015 0.000 1.135 28 N HN 0.478 nan 8.380 nan 0.000 0.565 29 K N 1.254 121.647 120.400 -0.012 0.000 2.183 29 K HA 0.266 4.586 4.320 -0.001 0.000 0.274 29 K C -0.418 176.050 176.600 -0.220 0.000 1.009 29 K CA -0.152 56.035 56.287 -0.167 0.000 0.888 29 K CB 0.811 33.110 32.500 -0.335 0.000 1.078 29 K HN -0.115 nan 8.250 nan 0.000 0.459 30 T N 4.409 118.846 114.554 -0.195 0.000 2.752 30 T HA 0.114 4.463 4.350 -0.001 0.000 0.295 30 T C -0.777 173.784 174.700 -0.232 0.000 0.923 30 T CA 0.154 62.178 62.100 -0.127 0.000 1.112 30 T CB -0.194 68.658 68.868 -0.026 0.000 0.884 30 T HN 0.296 nan 8.240 nan 0.000 0.525 31 Y N 1.338 121.655 120.300 0.027 0.000 2.313 31 Y HA 0.411 4.960 4.550 -0.001 0.000 0.332 31 Y C 1.604 177.523 175.900 0.032 0.000 1.071 31 Y CA -0.634 57.509 58.100 0.072 0.000 1.169 31 Y CB 1.021 39.584 38.460 0.171 0.000 1.192 31 Y HN 0.778 nan 8.280 nan 0.000 0.487 32 G N 2.366 111.286 108.800 0.201 0.000 2.448 32 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.219 32 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.219 32 G C 0.019 174.945 174.900 0.044 0.000 1.127 32 G CA 0.955 46.160 45.100 0.176 0.000 0.766 32 G HN 0.751 nan 8.290 nan 0.000 0.552 33 N N -2.956 115.805 118.700 0.103 0.000 3.227 33 N HA 0.095 4.835 4.740 -0.001 0.000 0.241 33 N C 0.371 175.944 175.510 0.105 0.000 1.480 33 N CA -0.580 52.507 53.050 0.062 0.000 0.886 33 N CB 0.779 39.312 38.487 0.077 0.000 1.406 33 N HN -0.154 nan 8.380 nan 0.000 0.514 34 K N -0.409 120.039 120.400 0.081 0.000 2.103 34 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 34 K C 1.445 178.088 176.600 0.071 0.000 1.048 34 K CA 1.752 58.091 56.287 0.087 0.000 0.930 34 K CB -0.408 32.141 32.500 0.083 0.000 0.716 34 K HN 0.593 nan 8.250 nan 0.000 0.444 35 c N 1.507 120.183 118.600 0.127 0.000 2.429 35 c HA -0.032 4.538 4.570 -0.001 0.000 0.277 35 c C 2.378 176.529 174.090 0.102 0.000 1.262 35 c CA 0.885 57.328 56.329 0.191 0.000 1.733 35 c CB -1.292 41.371 42.510 0.255 0.000 2.010 35 c HN 0.529 nan 8.230 nan 0.000 0.483 36 N N -0.561 118.212 118.700 0.122 0.000 2.142 36 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 36 N C 1.655 177.178 175.510 0.023 0.000 1.023 36 N CA 1.743 54.872 53.050 0.131 0.000 0.852 36 N CB -0.458 38.164 38.487 0.226 0.000 0.998 36 N HN 0.669 nan 8.380 nan 0.000 0.424 37 F N 1.878 121.728 119.950 -0.166 0.000 2.102 37 F HA -0.135 4.392 4.527 0.000 0.000 0.298 37 F C 2.479 177.972 175.800 -0.512 0.000 1.105 37 F CA 1.052 58.744 58.000 -0.513 0.000 1.239 37 F CB -0.628 38.147 39.000 -0.375 0.000 0.991 37 F HN 0.006 nan 8.300 nan 0.000 0.474 38 c N 0.982 119.253 118.600 -0.549 0.000 2.425 38 c HA -0.153 4.416 4.570 -0.001 0.000 0.277 38 c C 2.591 176.307 174.090 -0.624 0.000 1.280 38 c CA 1.271 57.095 56.329 -0.841 0.000 1.744 38 c CB -1.498 40.118 42.510 -1.490 0.000 1.989 38 c HN 0.538 nan 8.230 nan 0.000 0.491 39 N N 1.040 119.533 118.700 -0.346 0.000 2.244 39 N HA -0.046 4.694 4.740 -0.001 0.000 0.183 39 N C 1.816 177.205 175.510 -0.202 0.000 1.016 39 N CA 1.452 54.433 53.050 -0.115 0.000 0.866 39 N CB -0.410 38.095 38.487 0.029 0.000 0.980 39 N HN 0.546 nan 8.380 nan 0.000 0.430 40 A N 0.564 123.179 122.820 -0.342 0.000 1.898 40 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 40 A C 2.472 179.812 177.584 -0.408 0.000 1.181 40 A CA 1.184 53.013 52.037 -0.346 0.000 0.620 40 A CB -0.781 17.898 19.000 -0.536 0.000 0.819 40 A HN 0.081 nan 8.150 nan 0.000 0.442 41 V N -0.317 119.217 119.914 -0.632 0.000 2.282 41 V HA -0.270 3.850 4.120 -0.001 0.000 0.249 41 V C 2.583 178.509 176.094 -0.279 0.000 1.057 41 V CA 2.155 64.145 62.300 -0.517 0.000 1.032 41 V CB -0.863 30.591 31.823 -0.615 0.000 0.645 41 V HN 0.375 nan 8.190 nan 0.000 0.447 42 V N -0.156 119.620 119.914 -0.229 0.000 2.295 42 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 42 V C 2.469 178.511 176.094 -0.087 0.000 1.049 42 V CA 2.405 64.638 62.300 -0.111 0.000 1.024 42 V CB -0.585 31.211 31.823 -0.045 0.000 0.648 42 V HN 0.694 nan 8.190 nan 0.000 0.447 43 E N 0.447 120.590 120.200 -0.095 0.000 2.204 43 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 43 E C 2.037 178.600 176.600 -0.062 0.000 0.990 43 E CA 1.268 57.630 56.400 -0.062 0.000 0.821 43 E CB -0.092 29.580 29.700 -0.047 0.000 0.750 43 E HN 0.704 nan 8.360 nan 0.000 0.477 44 S N 0.133 115.778 115.700 -0.092 0.000 2.631 44 S HA -0.029 4.440 4.470 -0.001 0.000 0.217 44 S C 0.630 175.189 174.600 -0.067 0.000 0.958 44 S CA 0.431 58.584 58.200 -0.078 0.000 0.920 44 S CB -0.111 63.028 63.200 -0.102 0.000 0.776 44 S HN 0.399 nan 8.310 nan 0.000 0.517 45 N N 0.871 119.532 118.700 -0.065 0.000 2.735 45 N HA -0.172 4.568 4.740 -0.001 0.000 0.248 45 N C 0.770 176.247 175.510 -0.054 0.000 1.083 45 N CA 1.262 54.282 53.050 -0.050 0.000 0.703 45 N CB -1.681 36.786 38.487 -0.033 0.000 1.005 45 N HN 1.201 nan 8.380 nan 0.000 0.550 46 G N -3.068 105.684 108.800 -0.079 0.000 2.179 46 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 46 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 46 G C 0.984 175.842 174.900 -0.071 0.000 0.977 46 G CA 0.956 46.010 45.100 -0.078 0.000 0.641 46 G HN 0.545 nan 8.290 nan 0.000 0.533 47 T N -0.315 114.197 114.554 -0.070 0.000 3.043 47 T HA 0.225 4.575 4.350 -0.001 0.000 0.263 47 T C 1.071 175.738 174.700 -0.055 0.000 1.094 47 T CA 0.950 63.020 62.100 -0.051 0.000 1.127 47 T CB 0.213 69.060 68.868 -0.034 0.000 0.905 47 T HN 0.507 nan 8.240 nan 0.000 0.490 48 L N 3.586 124.752 121.223 -0.096 0.000 2.367 48 L HA 0.397 4.737 4.340 -0.001 0.000 0.275 48 L C 0.394 177.224 176.870 -0.067 0.000 1.129 48 L CA 0.123 54.907 54.840 -0.094 0.000 0.839 48 L CB 0.521 42.454 42.059 -0.209 0.000 1.133 48 L HN 0.131 nan 8.230 nan 0.000 0.453 49 T N 2.347 116.918 114.554 0.029 0.000 2.927 49 T HA 0.566 4.916 4.350 -0.001 0.000 0.286 49 T C -0.488 174.317 174.700 0.174 0.000 1.040 49 T CA -0.968 61.186 62.100 0.090 0.000 1.010 49 T CB 1.149 70.035 68.868 0.030 0.000 1.177 49 T HN 0.597 nan 8.240 nan 0.000 0.546 50 L N 1.688 122.952 121.223 0.068 0.000 2.290 50 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 50 L C 1.423 178.166 176.870 -0.212 0.000 1.078 50 L CA 0.324 55.016 54.840 -0.246 0.000 0.815 50 L CB 1.307 43.049 42.059 -0.529 0.000 1.162 50 L HN 0.918 nan 8.230 nan 0.000 0.435 51 S N 3.208 118.772 115.700 -0.227 0.000 2.356 51 S HA 0.101 4.571 4.470 -0.001 0.000 0.219 51 S C 0.038 174.575 174.600 -0.104 0.000 1.036 51 S CA 1.115 59.237 58.200 -0.131 0.000 0.965 51 S CB -0.198 62.928 63.200 -0.125 0.000 0.864 51 S HN 0.948 nan 8.310 nan 0.000 0.471 52 H N -3.000 115.910 119.070 -0.267 0.000 2.935 52 H HA 0.458 5.014 4.556 -0.000 0.000 0.297 52 H C -1.372 173.742 175.328 -0.356 0.000 1.423 52 H CA -1.202 54.670 56.048 -0.294 0.000 1.161 52 H CB -0.476 29.230 29.762 -0.093 0.000 1.841 52 H HN 0.083 nan 8.280 nan 0.000 0.506 53 F N 1.305 121.315 119.950 0.100 0.000 2.459 53 F HA 0.493 5.020 4.527 0.000 0.000 0.346 53 F C 1.689 177.555 175.800 0.109 0.000 1.128 53 F CA 1.642 59.649 58.000 0.012 0.000 1.268 53 F CB 0.766 39.753 39.000 -0.021 0.000 1.161 53 F HN 1.161 nan 8.300 nan 0.000 0.583 54 G N 1.961 110.864 108.800 0.170 0.000 2.728 54 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.294 54 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.294 54 G C -0.830 174.096 174.900 0.043 0.000 1.342 54 G CA -1.165 43.997 45.100 0.103 0.000 0.866 54 G HN 0.664 nan 8.290 nan 0.000 0.534 55 K N -0.705 119.735 120.400 0.068 0.000 2.414 55 K HA 0.356 4.676 4.320 -0.001 0.000 0.272 55 K C 1.051 177.708 176.600 0.096 0.000 0.993 55 K CA -0.012 56.314 56.287 0.064 0.000 0.964 55 K CB 0.312 32.873 32.500 0.101 0.000 0.925 55 K HN 0.625 nan 8.250 nan 0.000 0.487 56 c N 0.000 118.615 118.600 0.025 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 56 c CA 0.000 56.356 56.329 0.045 0.000 1.963 56 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568