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 2gkt_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYANKc 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 0.000 176.153 176.094 0.098 0.000 1.182 6 V CA 0.000 62.359 62.300 0.098 0.000 1.235 6 V CB 0.000 31.895 31.823 0.120 0.000 1.184 7 D N 1.051 121.513 120.400 0.102 0.000 2.365 7 D HA 0.417 5.004 4.640 -0.090 0.000 0.237 7 D C 0.469 176.850 176.300 0.135 0.000 1.190 7 D CA 0.059 54.120 54.000 0.101 0.000 0.867 7 D CB 0.897 41.754 40.800 0.094 0.000 1.050 7 D HN 0.788 nan 8.370 nan 0.000 0.491 8 c N 2.727 121.396 118.600 0.115 0.000 2.688 8 c HA 0.059 4.575 4.570 -0.090 0.000 0.297 8 c C 2.314 176.558 174.090 0.257 0.000 1.308 8 c CA 0.115 56.538 56.329 0.157 0.000 1.726 8 c CB -1.699 40.796 42.510 -0.026 0.000 1.982 8 c HN 0.714 nan 8.230 nan 0.000 0.604 9 S N 1.431 117.235 115.700 0.173 0.000 2.419 9 S HA -0.166 4.250 4.470 -0.090 0.000 0.233 9 S C 1.125 175.768 174.600 0.070 0.000 1.016 9 S CA 1.300 59.561 58.200 0.102 0.000 0.974 9 S CB -0.395 62.842 63.200 0.060 0.000 0.786 9 S HN 0.773 nan 8.310 nan 0.000 0.492 10 E N 0.079 120.317 120.200 0.062 0.000 2.403 10 E HA 0.196 4.492 4.350 -0.090 0.000 0.187 10 E C -0.923 175.402 176.600 -0.459 0.000 1.073 10 E CA -0.149 56.144 56.400 -0.179 0.000 0.888 10 E CB 0.069 29.633 29.700 -0.228 0.000 1.035 10 E HN 0.637 nan 8.360 nan 0.000 0.471 11 Y N 0.812 121.102 120.300 -0.015 0.000 2.549 11 Y HA 0.331 4.827 4.550 -0.090 0.000 0.339 11 Y C -1.901 173.980 175.900 -0.032 0.000 1.053 11 Y CA -2.847 55.237 58.100 -0.026 0.000 1.105 11 Y CB 0.736 39.171 38.460 -0.042 0.000 1.258 11 Y HN -0.063 nan 8.280 nan 0.000 0.478 12 P HA 0.276 nan 4.420 nan 0.000 0.277 12 P C -1.533 175.787 177.300 0.033 0.000 1.240 12 P CA -0.622 62.558 63.100 0.133 0.000 0.798 12 P CB 1.325 33.066 31.700 0.069 0.000 0.979 13 K N 2.041 122.490 120.400 0.082 0.000 2.259 13 K HA 0.319 4.585 4.320 -0.090 0.000 0.252 13 K C -1.598 175.028 176.600 0.043 0.000 0.936 13 K CA -1.686 54.600 56.287 -0.002 0.000 0.810 13 K CB 1.902 34.370 32.500 -0.053 0.000 1.143 13 K HN 0.304 nan 8.250 nan 0.000 0.427 14 P HA -0.048 nan 4.420 nan 0.000 0.229 14 P C -0.433 176.888 177.300 0.035 0.000 1.160 14 P CA 0.607 63.721 63.100 0.024 0.000 0.777 14 P CB 0.464 32.169 31.700 0.009 0.000 0.814 15 A N -1.041 121.804 122.820 0.042 0.000 2.539 15 A HA 0.597 4.863 4.320 -0.090 0.000 0.296 15 A C -0.954 176.675 177.584 0.076 0.000 1.073 15 A CA -0.455 51.613 52.037 0.052 0.000 0.700 15 A CB 1.077 20.100 19.000 0.038 0.000 1.296 15 A HN 0.102 nan 8.150 nan 0.000 0.405 16 c N 0.879 119.531 118.600 0.086 0.000 2.529 16 c HA 0.850 5.366 4.570 -0.090 0.000 0.329 16 c C 1.167 175.309 174.090 0.087 0.000 1.194 16 c CA -0.033 56.359 56.329 0.106 0.000 1.779 16 c CB 1.463 44.047 42.510 0.123 0.000 2.322 16 c HN 1.055 nan 8.230 nan 0.000 0.500 17 T N -0.188 114.420 114.554 0.089 0.000 2.788 17 T HA 0.350 4.646 4.350 -0.090 0.000 0.287 17 T C 0.587 175.341 174.700 0.091 0.000 1.007 17 T CA -0.369 61.778 62.100 0.078 0.000 1.005 17 T CB 0.326 69.237 68.868 0.071 0.000 1.012 17 T HN 0.529 nan 8.240 nan 0.000 0.530 18 L N -0.269 121.005 121.223 0.085 0.000 2.591 18 L HA 0.244 4.531 4.340 -0.090 0.000 0.228 18 L C 1.461 178.409 176.870 0.130 0.000 1.133 18 L CA 0.073 54.975 54.840 0.102 0.000 0.880 18 L CB -0.360 41.745 42.059 0.077 0.000 1.033 18 L HN 0.791 nan 8.230 nan 0.000 0.450 19 E N 0.839 121.106 120.200 0.112 0.000 2.406 19 E HA -0.153 4.144 4.350 -0.090 0.000 0.258 19 E C -0.855 175.833 176.600 0.147 0.000 1.043 19 E CA -0.137 56.331 56.400 0.114 0.000 0.929 19 E CB 0.305 30.052 29.700 0.077 0.000 0.969 19 E HN 0.092 nan 8.360 nan 0.000 0.462 20 Y N 5.946 126.270 120.300 0.041 0.000 2.535 20 Y HA 0.199 4.785 4.550 0.059 0.000 0.349 20 Y C -0.438 175.490 175.900 0.046 0.000 0.992 20 Y CA -0.357 57.770 58.100 0.044 0.000 1.248 20 Y CB 0.321 38.802 38.460 0.035 0.000 1.124 20 Y HN 0.421 nan 8.280 nan 0.000 0.520 21 R N 7.525 127.830 120.500 -0.325 0.000 2.585 21 R HA 0.245 4.531 4.340 -0.090 0.000 0.278 21 R C -2.934 173.195 176.300 -0.285 0.000 1.663 21 R CA -1.689 54.280 56.100 -0.217 0.000 1.592 21 R CB 0.867 31.123 30.300 -0.073 0.000 1.200 21 R HN 0.477 nan 8.270 nan 0.000 0.611 22 P HA 0.118 nan 4.420 nan 0.000 0.271 22 P C -0.408 176.819 177.300 -0.121 0.000 1.218 22 P CA -0.006 62.862 63.100 -0.387 0.000 0.780 22 P CB 0.968 32.426 31.700 -0.403 0.000 0.901 23 L N 0.657 121.812 121.223 -0.113 0.000 2.466 23 L HA 0.616 4.902 4.340 -0.090 0.000 0.258 23 L C -1.272 175.464 176.870 -0.223 0.000 0.973 23 L CA -1.030 53.688 54.840 -0.202 0.000 0.826 23 L CB 1.847 43.725 42.059 -0.302 0.000 1.372 23 L HN 0.336 nan 8.230 nan 0.000 0.409 24 c N 2.748 121.095 118.600 -0.423 0.000 2.255 24 c HA 0.793 5.309 4.570 -0.090 0.000 0.326 24 c C 1.162 175.065 174.090 -0.311 0.000 1.258 24 c CA 0.204 56.302 56.329 -0.385 0.000 1.676 24 c CB -0.193 41.835 42.510 -0.805 0.000 2.314 24 c HN 1.042 nan 8.230 nan 0.000 0.509 25 G N 3.945 112.773 108.800 0.047 0.000 2.606 25 G HA2 0.330 4.236 3.960 -0.090 0.000 0.252 25 G HA3 0.330 4.236 3.960 -0.090 0.000 0.252 25 G C 0.987 175.928 174.900 0.070 0.000 1.206 25 G CA 0.339 45.552 45.100 0.188 0.000 0.861 25 G HN 1.240 nan 8.290 nan 0.000 0.561 26 S N -0.461 115.290 115.700 0.086 0.000 2.500 26 S HA -0.146 4.270 4.470 -0.090 0.000 0.239 26 S C 1.443 176.078 174.600 0.059 0.000 0.989 26 S CA 1.448 59.677 58.200 0.048 0.000 0.951 26 S CB -0.119 63.106 63.200 0.042 0.000 0.759 26 S HN 0.688 nan 8.310 nan 0.000 0.523 27 D N 0.920 121.377 120.400 0.096 0.000 2.349 27 D HA -0.005 4.582 4.640 -0.090 0.000 0.224 27 D C 0.269 176.600 176.300 0.051 0.000 1.029 27 D CA 0.033 54.081 54.000 0.080 0.000 0.879 27 D CB -0.929 39.939 40.800 0.113 0.000 0.906 27 D HN 0.248 nan 8.370 nan 0.000 0.528 28 N N -0.108 118.617 118.700 0.042 0.000 2.741 28 N HA -0.213 4.473 4.740 -0.090 0.000 0.250 28 N C -0.369 175.129 175.510 -0.019 0.000 1.115 28 N CA 0.815 53.872 53.050 0.011 0.000 0.724 28 N CB -1.321 37.174 38.487 0.014 0.000 1.090 28 N HN 0.563 nan 8.380 nan 0.000 0.558 29 K N 0.671 121.052 120.400 -0.032 0.000 2.156 29 K HA 0.295 4.561 4.320 -0.090 0.000 0.271 29 K C -0.509 175.968 176.600 -0.205 0.000 0.995 29 K CA -0.182 55.989 56.287 -0.193 0.000 0.890 29 K CB 0.729 32.984 32.500 -0.409 0.000 1.073 29 K HN -0.099 nan 8.250 nan 0.000 0.454 30 T N 4.630 119.068 114.554 -0.195 0.000 2.782 30 T HA 0.161 4.457 4.350 -0.090 0.000 0.298 30 T C -0.711 173.875 174.700 -0.191 0.000 0.944 30 T CA -0.148 61.883 62.100 -0.115 0.000 1.001 30 T CB -0.346 68.505 68.868 -0.027 0.000 0.932 30 T HN 0.320 nan 8.240 nan 0.000 0.524 31 Y N 1.164 121.459 120.300 -0.009 0.000 2.336 31 Y HA 0.358 4.840 4.550 -0.115 0.000 0.331 31 Y C 1.545 177.419 175.900 -0.044 0.000 1.211 31 Y CA -0.706 57.408 58.100 0.024 0.000 1.346 31 Y CB 0.557 39.078 38.460 0.103 0.000 1.271 31 Y HN 0.712 nan 8.280 nan 0.000 0.538 32 A N 2.525 125.423 122.820 0.130 0.000 1.969 32 A HA -0.078 4.189 4.320 -0.090 0.000 0.218 32 A C 0.312 177.821 177.584 -0.126 0.000 1.169 32 A CA 1.801 53.846 52.037 0.013 0.000 0.635 32 A CB -0.697 18.442 19.000 0.232 0.000 0.810 32 A HN 0.908 nan 8.150 nan 0.000 0.445 33 N N -3.621 115.095 118.700 0.027 0.000 3.261 33 N HA 0.127 4.813 4.740 -0.090 0.000 0.248 33 N C -0.117 175.439 175.510 0.077 0.000 1.498 33 N CA -0.172 52.891 53.050 0.021 0.000 0.884 33 N CB 0.525 39.036 38.487 0.040 0.000 1.428 33 N HN -0.082 nan 8.380 nan 0.000 0.517 34 K N -0.562 119.876 120.400 0.064 0.000 2.103 34 K HA -0.140 4.126 4.320 -0.090 0.000 0.207 34 K C 1.502 178.060 176.600 -0.070 0.000 1.048 34 K CA 1.686 58.004 56.287 0.051 0.000 0.930 34 K CB -0.399 32.142 32.500 0.068 0.000 0.716 34 K HN 0.575 nan 8.250 nan 0.000 0.444 35 c N 1.582 120.190 118.600 0.013 0.000 2.413 35 c HA -0.090 4.427 4.570 -0.090 0.000 0.276 35 c C 2.419 176.489 174.090 -0.033 0.000 1.236 35 c CA 1.178 57.533 56.329 0.043 0.000 1.735 35 c CB -1.242 41.417 42.510 0.248 0.000 2.031 35 c HN 0.561 nan 8.230 nan 0.000 0.474 36 N N -0.291 118.445 118.700 0.060 0.000 2.120 36 N HA -0.130 4.556 4.740 -0.090 0.000 0.188 36 N C 1.608 177.104 175.510 -0.023 0.000 1.024 36 N CA 1.729 54.841 53.050 0.103 0.000 0.852 36 N CB -0.655 37.968 38.487 0.227 0.000 1.003 36 N HN 0.683 nan 8.380 nan 0.000 0.424 37 F N 1.950 121.743 119.950 -0.262 0.000 2.075 37 F HA -0.166 4.300 4.527 -0.102 0.000 0.297 37 F C 2.480 177.950 175.800 -0.550 0.000 1.113 37 F CA 1.156 58.757 58.000 -0.665 0.000 1.218 37 F CB -0.678 38.022 39.000 -0.500 0.000 0.984 37 F HN -0.006 nan 8.300 nan 0.000 0.472 38 c N 0.971 119.167 118.600 -0.675 0.000 2.425 38 c HA -0.155 4.361 4.570 -0.090 0.000 0.277 38 c C 2.571 176.345 174.090 -0.526 0.000 1.280 38 c CA 1.197 57.056 56.329 -0.784 0.000 1.744 38 c CB -1.558 40.248 42.510 -1.173 0.000 1.989 38 c HN 0.542 nan 8.230 nan 0.000 0.491 39 N N 1.371 119.865 118.700 -0.343 0.000 2.166 39 N HA -0.091 4.595 4.740 -0.090 0.000 0.186 39 N C 1.841 177.235 175.510 -0.193 0.000 1.019 39 N CA 1.744 54.717 53.050 -0.130 0.000 0.856 39 N CB -0.529 37.955 38.487 -0.005 0.000 0.993 39 N HN 0.553 nan 8.380 nan 0.000 0.426 40 A N 0.464 123.095 122.820 -0.315 0.000 1.930 40 A HA -0.049 4.218 4.320 -0.090 0.000 0.217 40 A C 2.483 179.833 177.584 -0.390 0.000 1.175 40 A CA 1.061 52.914 52.037 -0.307 0.000 0.627 40 A CB -0.679 18.117 19.000 -0.339 0.000 0.815 40 A HN 0.094 nan 8.150 nan 0.000 0.443 41 V N -0.258 119.284 119.914 -0.620 0.000 2.287 41 V HA -0.260 3.806 4.120 -0.090 0.000 0.248 41 V C 2.589 178.526 176.094 -0.261 0.000 1.053 41 V CA 2.153 64.153 62.300 -0.500 0.000 1.027 41 V CB -0.861 30.589 31.823 -0.623 0.000 0.646 41 V HN 0.382 nan 8.190 nan 0.000 0.447 42 V N -0.190 119.598 119.914 -0.210 0.000 2.295 42 V HA -0.309 3.758 4.120 -0.090 0.000 0.246 42 V C 2.447 178.490 176.094 -0.085 0.000 1.049 42 V CA 2.374 64.611 62.300 -0.106 0.000 1.024 42 V CB -0.644 31.147 31.823 -0.053 0.000 0.648 42 V HN 0.663 nan 8.190 nan 0.000 0.447 43 E N 0.721 120.867 120.200 -0.090 0.000 2.118 43 E HA -0.234 4.062 4.350 -0.090 0.000 0.195 43 E C 2.207 178.773 176.600 -0.057 0.000 0.992 43 E CA 1.523 57.888 56.400 -0.058 0.000 0.804 43 E CB -0.151 29.522 29.700 -0.046 0.000 0.741 43 E HN 0.726 nan 8.360 nan 0.000 0.458 44 S N 0.403 116.053 115.700 -0.083 0.000 2.555 44 S HA -0.102 4.314 4.470 -0.090 0.000 0.230 44 S C 0.595 175.161 174.600 -0.055 0.000 0.978 44 S CA 0.619 58.778 58.200 -0.067 0.000 0.934 44 S CB -0.206 62.941 63.200 -0.089 0.000 0.766 44 S HN 0.333 nan 8.310 nan 0.000 0.533 45 N N 1.135 119.801 118.700 -0.056 0.000 2.740 45 N HA -0.174 4.512 4.740 -0.090 0.000 0.248 45 N C 0.770 176.253 175.510 -0.046 0.000 1.062 45 N CA 0.982 54.006 53.050 -0.043 0.000 0.704 45 N CB -1.913 36.557 38.487 -0.029 0.000 0.968 45 N HN 1.086 nan 8.380 nan 0.000 0.547 46 G N -1.820 106.940 108.800 -0.067 0.000 2.162 46 G HA2 -0.403 3.503 3.960 -0.090 0.000 0.260 46 G HA3 -0.403 3.503 3.960 -0.090 0.000 0.260 46 G C 1.068 175.936 174.900 -0.055 0.000 0.976 46 G CA 1.825 46.886 45.100 -0.065 0.000 0.655 46 G HN 0.884 nan 8.290 nan 0.000 0.533 47 T N -2.236 112.287 114.554 -0.052 0.000 2.942 47 T HA 0.327 4.624 4.350 -0.090 0.000 0.265 47 T C 1.273 175.953 174.700 -0.033 0.000 1.062 47 T CA 1.106 63.186 62.100 -0.033 0.000 1.139 47 T CB 0.257 69.112 68.868 -0.023 0.000 0.883 47 T HN 0.982 nan 8.240 nan 0.000 0.468 48 L N 3.631 124.813 121.223 -0.067 0.000 2.331 48 L HA 0.510 4.796 4.340 -0.090 0.000 0.278 48 L C 0.177 177.025 176.870 -0.038 0.000 1.106 48 L CA 0.130 54.932 54.840 -0.063 0.000 0.824 48 L CB 0.918 42.878 42.059 -0.164 0.000 1.142 48 L HN 0.483 nan 8.230 nan 0.000 0.443 49 T N 2.336 116.929 114.554 0.065 0.000 2.910 49 T HA 0.574 4.870 4.350 -0.090 0.000 0.287 49 T C -0.622 174.202 174.700 0.207 0.000 1.050 49 T CA -0.960 61.221 62.100 0.135 0.000 1.011 49 T CB 1.155 70.051 68.868 0.047 0.000 1.195 49 T HN 0.543 nan 8.240 nan 0.000 0.540 50 L N 1.808 123.070 121.223 0.065 0.000 2.265 50 L HA 0.516 4.802 4.340 -0.090 0.000 0.288 50 L C 1.189 177.897 176.870 -0.271 0.000 1.058 50 L CA 0.422 55.059 54.840 -0.339 0.000 0.809 50 L CB 0.865 42.516 42.059 -0.681 0.000 1.179 50 L HN 0.890 nan 8.230 nan 0.000 0.429 51 S N 2.940 118.466 115.700 -0.290 0.000 2.336 51 S HA 0.056 4.472 4.470 -0.090 0.000 0.216 51 S C -0.301 174.203 174.600 -0.159 0.000 1.032 51 S CA 1.309 59.405 58.200 -0.173 0.000 0.973 51 S CB -0.257 62.875 63.200 -0.114 0.000 0.888 51 S HN 0.903 nan 8.310 nan 0.000 0.455 52 H N -2.615 116.256 119.070 -0.332 0.000 2.987 52 H HA 0.538 5.041 4.556 -0.088 0.000 0.316 52 H C -1.442 173.579 175.328 -0.511 0.000 1.380 52 H CA -1.259 54.575 56.048 -0.356 0.000 1.160 52 H CB -0.304 29.375 29.762 -0.139 0.000 1.865 52 H HN -0.004 nan 8.280 nan 0.000 0.521 53 F N 1.197 121.159 119.950 0.021 0.000 2.410 53 F HA 0.508 4.967 4.527 -0.113 0.000 0.334 53 F C 1.659 177.515 175.800 0.094 0.000 1.134 53 F CA 1.606 59.588 58.000 -0.030 0.000 1.227 53 F CB 0.836 39.811 39.000 -0.041 0.000 1.194 53 F HN 1.169 nan 8.300 nan 0.000 0.571 54 G N 1.551 110.472 108.800 0.202 0.000 2.757 54 G HA2 -0.102 3.804 3.960 -0.090 0.000 0.638 54 G HA3 -0.102 3.804 3.960 -0.090 0.000 0.638 54 G C -1.056 173.900 174.900 0.093 0.000 1.344 54 G CA -0.837 44.349 45.100 0.144 0.000 0.855 54 G HN 0.880 nan 8.290 nan 0.000 0.537 55 K N -0.693 119.771 120.400 0.107 0.000 2.355 55 K HA 0.574 4.840 4.320 -0.090 0.000 0.270 55 K C 0.875 177.569 176.600 0.157 0.000 1.003 55 K CA 0.040 56.382 56.287 0.091 0.000 0.957 55 K CB 0.152 32.712 32.500 0.098 0.000 0.939 55 K HN 0.803 nan 8.250 nan 0.000 0.482 56 c N 0.000 118.645 118.600 0.074 0.000 2.653 56 c HA 0.000 4.516 4.570 -0.090 0.000 0.325 56 c CA 0.000 56.396 56.329 0.111 0.000 1.963 56 c CB 0.000 42.523 42.510 0.022 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568