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 2nu1_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTHEYRPLcG 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 0.000 176.151 176.094 0.094 0.000 1.182 6 V CA 0.000 62.372 62.300 0.120 0.000 1.235 6 V CB 0.000 31.864 31.823 0.068 0.000 1.184 7 D N 3.530 123.990 120.400 0.099 0.000 2.278 7 D HA 0.476 5.116 4.640 0.000 0.000 0.245 7 D C 0.234 176.605 176.300 0.119 0.000 1.052 7 D CA -0.262 53.794 54.000 0.094 0.000 0.834 7 D CB 1.916 42.766 40.800 0.082 0.000 1.194 7 D HN 0.504 nan 8.370 nan 0.000 0.481 8 c N 3.163 121.816 118.600 0.089 0.000 2.492 8 c HA 0.241 4.811 4.570 0.000 0.000 0.317 8 c C 2.122 176.343 174.090 0.217 0.000 1.347 8 c CA -0.384 56.004 56.329 0.098 0.000 1.759 8 c CB -1.779 40.659 42.510 -0.120 0.000 2.127 8 c HN 0.781 nan 8.230 nan 0.000 0.579 9 S N 2.533 118.335 115.700 0.171 0.000 2.353 9 S HA -0.194 4.276 4.470 0.000 0.000 0.222 9 S C 1.695 176.365 174.600 0.118 0.000 1.035 9 S CA 1.892 60.162 58.200 0.116 0.000 1.025 9 S CB -0.140 63.104 63.200 0.073 0.000 0.902 9 S HN 0.866 nan 8.310 nan 0.000 0.440 10 E N -0.484 119.784 120.200 0.112 0.000 2.405 10 E HA 0.055 4.405 4.350 0.000 0.000 0.194 10 E C -0.605 175.853 176.600 -0.236 0.000 1.149 10 E CA -0.007 56.358 56.400 -0.058 0.000 0.933 10 E CB -0.339 29.284 29.700 -0.127 0.000 1.028 10 E HN 0.571 nan 8.360 nan 0.000 0.487 11 Y N 0.995 121.287 120.300 -0.013 0.000 2.549 11 Y HA 0.398 4.948 4.550 -0.000 0.000 0.339 11 Y C -1.904 173.980 175.900 -0.028 0.000 1.053 11 Y CA -2.835 55.251 58.100 -0.023 0.000 1.105 11 Y CB 1.081 39.520 38.460 -0.036 0.000 1.258 11 Y HN -0.012 nan 8.280 nan 0.000 0.478 12 P HA 0.324 nan 4.420 nan 0.000 0.276 12 P C -1.597 175.704 177.300 0.000 0.000 1.261 12 P CA -0.671 62.526 63.100 0.160 0.000 0.800 12 P CB 1.345 33.099 31.700 0.091 0.000 1.066 13 K N 0.754 121.177 120.400 0.038 0.000 2.378 13 K HA 0.311 4.631 4.320 0.000 0.000 0.252 13 K C -1.711 174.896 176.600 0.011 0.000 0.931 13 K CA -1.653 54.594 56.287 -0.067 0.000 0.794 13 K CB 2.095 34.489 32.500 -0.176 0.000 1.181 13 K HN 0.280 nan 8.250 nan 0.000 0.425 14 P HA -0.068 nan 4.420 nan 0.000 0.230 14 P C -0.485 176.824 177.300 0.015 0.000 1.158 14 P CA 0.659 63.763 63.100 0.006 0.000 0.769 14 P CB 0.434 32.130 31.700 -0.006 0.000 0.807 15 A N -1.518 121.307 122.820 0.008 0.000 2.612 15 A HA 0.603 4.923 4.320 0.000 0.000 0.293 15 A C -1.357 176.221 177.584 -0.009 0.000 1.075 15 A CA -0.460 51.578 52.037 0.001 0.000 0.680 15 A CB 0.914 19.904 19.000 -0.016 0.000 1.279 15 A HN 0.094 nan 8.150 nan 0.000 0.411 16 c N 0.795 119.363 118.600 -0.054 0.000 2.712 16 c HA 0.848 5.418 4.570 0.000 0.000 0.308 16 c C 0.795 174.726 174.090 -0.265 0.000 1.201 16 c CA -0.097 56.187 56.329 -0.076 0.000 1.554 16 c CB 1.722 44.235 42.510 0.004 0.000 2.117 16 c HN 1.087 nan 8.230 nan 0.000 0.480 17 T N -0.923 113.528 114.554 -0.173 0.000 2.828 17 T HA 0.255 4.605 4.350 0.000 0.000 0.290 17 T C 0.083 174.647 174.700 -0.227 0.000 1.019 17 T CA -0.097 61.881 62.100 -0.204 0.000 1.031 17 T CB 0.367 69.204 68.868 -0.053 0.000 1.001 17 T HN 0.732 nan 8.240 nan 0.000 0.531 18 H N 0.778 119.891 119.070 0.071 0.000 2.539 18 H HA 0.234 4.790 4.556 -0.000 0.000 0.293 18 H C 0.744 176.132 175.328 0.100 0.000 1.156 18 H CA -0.485 55.614 56.048 0.085 0.000 1.012 18 H CB -0.132 29.672 29.762 0.070 0.000 1.600 18 H HN 0.746 nan 8.280 nan 0.000 0.538 19 E N 0.372 120.680 120.200 0.180 0.000 2.349 19 E HA -0.014 4.336 4.350 0.000 0.000 0.262 19 E C -0.936 175.796 176.600 0.220 0.000 1.088 19 E CA -0.755 55.745 56.400 0.166 0.000 0.899 19 E CB 1.409 31.173 29.700 0.106 0.000 1.044 19 E HN 0.196 nan 8.360 nan 0.000 0.420 20 Y N 1.896 122.239 120.300 0.071 0.000 2.369 20 Y HA 0.364 4.914 4.550 -0.001 0.000 0.337 20 Y C -0.543 175.391 175.900 0.058 0.000 0.961 20 Y CA -0.678 57.461 58.100 0.066 0.000 1.186 20 Y CB 0.742 39.232 38.460 0.049 0.000 1.139 20 Y HN 0.459 nan 8.280 nan 0.000 0.494 21 R N 7.502 127.817 120.500 -0.309 0.000 2.855 21 R HA 0.235 4.575 4.340 0.000 0.000 0.261 21 R C -2.998 173.111 176.300 -0.319 0.000 1.826 21 R CA -1.728 54.222 56.100 -0.250 0.000 1.435 21 R CB 1.093 31.348 30.300 -0.075 0.000 1.383 21 R HN 0.462 nan 8.270 nan 0.000 0.583 22 P HA 0.139 nan 4.420 nan 0.000 0.272 22 P C -0.467 176.739 177.300 -0.156 0.000 1.223 22 P CA 0.015 62.888 63.100 -0.379 0.000 0.784 22 P CB 1.247 32.675 31.700 -0.455 0.000 0.923 23 L N 1.264 122.410 121.223 -0.128 0.000 2.388 23 L HA 0.461 4.801 4.340 0.000 0.000 0.264 23 L C -0.138 176.614 176.870 -0.197 0.000 0.998 23 L CA -0.979 53.729 54.840 -0.220 0.000 0.817 23 L CB 2.457 44.291 42.059 -0.376 0.000 1.338 23 L HN 0.424 nan 8.230 nan 0.000 0.414 24 c N 1.999 120.368 118.600 -0.386 0.000 2.264 24 c HA 0.767 5.337 4.570 0.000 0.000 0.324 24 c C 0.821 174.756 174.090 -0.258 0.000 1.267 24 c CA -0.406 55.706 56.329 -0.362 0.000 1.618 24 c CB -0.170 41.849 42.510 -0.819 0.000 2.278 24 c HN 0.896 nan 8.230 nan 0.000 0.499 25 G N 3.574 112.420 108.800 0.077 0.000 2.528 25 G HA2 0.379 4.339 3.960 0.000 0.000 0.289 25 G HA3 0.379 4.339 3.960 0.000 0.000 0.289 25 G C 0.911 175.867 174.900 0.094 0.000 1.192 25 G CA 0.289 45.508 45.100 0.199 0.000 0.921 25 G HN 1.174 nan 8.290 nan 0.000 0.512 26 S N -0.689 115.067 115.700 0.092 0.000 2.507 26 S HA -0.121 4.349 4.470 0.000 0.000 0.235 26 S C 1.219 175.857 174.600 0.062 0.000 0.988 26 S CA 1.334 59.566 58.200 0.053 0.000 0.944 26 S CB -0.059 63.164 63.200 0.039 0.000 0.762 26 S HN 0.653 nan 8.310 nan 0.000 0.526 27 D N 0.992 121.451 120.400 0.100 0.000 2.325 27 D HA 0.078 4.718 4.640 0.000 0.000 0.225 27 D C 0.232 176.573 176.300 0.068 0.000 1.096 27 D CA -0.231 53.820 54.000 0.085 0.000 0.844 27 D CB -0.964 39.905 40.800 0.114 0.000 0.925 27 D HN 0.297 nan 8.370 nan 0.000 0.513 28 N N -0.185 118.553 118.700 0.062 0.000 2.800 28 N HA -0.220 4.520 4.740 0.000 0.000 0.250 28 N C -0.175 175.342 175.510 0.010 0.000 1.078 28 N CA 0.812 53.883 53.050 0.035 0.000 0.804 28 N CB -1.234 37.270 38.487 0.028 0.000 1.135 28 N HN 0.502 nan 8.380 nan 0.000 0.565 29 K N 1.283 121.692 120.400 0.015 0.000 2.183 29 K HA 0.285 4.605 4.320 0.000 0.000 0.274 29 K C -0.464 176.042 176.600 -0.157 0.000 1.009 29 K CA -0.178 56.036 56.287 -0.122 0.000 0.888 29 K CB 0.903 33.238 32.500 -0.275 0.000 1.078 29 K HN -0.131 nan 8.250 nan 0.000 0.459 30 T N 4.125 118.584 114.554 -0.159 0.000 2.779 30 T HA 0.140 4.490 4.350 0.000 0.000 0.296 30 T C -0.818 173.763 174.700 -0.198 0.000 0.938 30 T CA 0.123 62.168 62.100 -0.092 0.000 1.119 30 T CB -0.122 68.739 68.868 -0.012 0.000 0.891 30 T HN 0.298 nan 8.240 nan 0.000 0.526 31 Y N 1.235 121.550 120.300 0.025 0.000 2.320 31 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 31 Y C 1.572 177.487 175.900 0.025 0.000 1.055 31 Y CA -0.616 57.528 58.100 0.073 0.000 1.143 31 Y CB 1.142 39.705 38.460 0.173 0.000 1.193 31 Y HN 0.791 nan 8.280 nan 0.000 0.477 32 G N 2.314 111.224 108.800 0.183 0.000 2.448 32 G HA2 -0.150 3.811 3.960 0.000 0.000 0.219 32 G HA3 -0.150 3.811 3.960 0.000 0.000 0.219 32 G C 0.012 174.921 174.900 0.016 0.000 1.127 32 G CA 1.038 46.220 45.100 0.137 0.000 0.766 32 G HN 0.764 nan 8.290 nan 0.000 0.552 33 N N -2.770 115.989 118.700 0.099 0.000 3.227 33 N HA 0.159 4.899 4.740 0.000 0.000 0.241 33 N C 0.443 176.017 175.510 0.107 0.000 1.480 33 N CA -0.249 52.840 53.050 0.066 0.000 0.886 33 N CB 0.824 39.361 38.487 0.084 0.000 1.406 33 N HN -0.052 nan 8.380 nan 0.000 0.514 34 K N -0.566 119.884 120.400 0.082 0.000 2.097 34 K HA -0.094 4.226 4.320 0.000 0.000 0.206 34 K C 1.506 178.148 176.600 0.071 0.000 1.049 34 K CA 1.740 58.080 56.287 0.088 0.000 0.933 34 K CB -0.795 31.755 32.500 0.083 0.000 0.717 34 K HN 0.573 nan 8.250 nan 0.000 0.442 35 c N 0.904 119.577 118.600 0.123 0.000 2.429 35 c HA -0.029 4.541 4.570 0.000 0.000 0.277 35 c C 2.560 176.700 174.090 0.083 0.000 1.262 35 c CA 1.398 57.833 56.329 0.177 0.000 1.733 35 c CB -1.466 41.185 42.510 0.235 0.000 2.010 35 c HN 0.789 nan 8.230 nan 0.000 0.483 36 N N -0.530 118.248 118.700 0.131 0.000 2.043 36 N HA -0.181 4.559 4.740 0.000 0.000 0.193 36 N C 1.647 177.206 175.510 0.082 0.000 1.037 36 N CA 2.172 55.320 53.050 0.164 0.000 0.851 36 N CB -0.557 38.082 38.487 0.254 0.000 1.027 36 N HN 0.583 nan 8.380 nan 0.000 0.422 37 F N 0.771 120.659 119.950 -0.103 0.000 2.095 37 F HA -0.197 4.331 4.527 0.001 0.000 0.298 37 F C 2.269 177.788 175.800 -0.468 0.000 1.104 37 F CA 1.327 59.070 58.000 -0.429 0.000 1.232 37 F CB -0.796 37.994 39.000 -0.350 0.000 0.987 37 F HN 0.143 nan 8.300 nan 0.000 0.475 38 c N 0.909 119.204 118.600 -0.509 0.000 2.425 38 c HA -0.168 4.402 4.570 0.000 0.000 0.277 38 c C 2.591 176.304 174.090 -0.628 0.000 1.280 38 c CA 1.290 57.124 56.329 -0.826 0.000 1.744 38 c CB -1.555 40.065 42.510 -1.483 0.000 1.989 38 c HN 0.552 nan 8.230 nan 0.000 0.491 39 N N 1.063 119.542 118.700 -0.367 0.000 2.188 39 N HA -0.052 4.688 4.740 0.000 0.000 0.184 39 N C 1.863 177.263 175.510 -0.183 0.000 1.018 39 N CA 1.584 54.564 53.050 -0.118 0.000 0.858 39 N CB -0.477 38.029 38.487 0.032 0.000 0.989 39 N HN 0.534 nan 8.380 nan 0.000 0.426 40 A N 0.559 123.205 122.820 -0.289 0.000 1.902 40 A HA -0.073 4.247 4.320 0.000 0.000 0.217 40 A C 2.483 179.838 177.584 -0.382 0.000 1.181 40 A CA 1.218 53.083 52.037 -0.287 0.000 0.623 40 A CB -0.798 17.993 19.000 -0.348 0.000 0.818 40 A HN 0.089 nan 8.150 nan 0.000 0.443 41 V N -0.327 119.214 119.914 -0.623 0.000 2.287 41 V HA -0.267 3.853 4.120 0.000 0.000 0.248 41 V C 2.588 178.516 176.094 -0.277 0.000 1.053 41 V CA 2.134 64.121 62.300 -0.522 0.000 1.027 41 V CB -0.842 30.596 31.823 -0.641 0.000 0.646 41 V HN 0.380 nan 8.190 nan 0.000 0.447 42 V N -0.197 119.583 119.914 -0.223 0.000 2.261 42 V HA -0.321 3.799 4.120 0.000 0.000 0.246 42 V C 2.466 178.510 176.094 -0.083 0.000 1.047 42 V CA 2.436 64.672 62.300 -0.107 0.000 1.015 42 V CB -0.613 31.184 31.823 -0.043 0.000 0.642 42 V HN 0.678 nan 8.190 nan 0.000 0.446 43 E N 0.562 120.710 120.200 -0.087 0.000 2.160 43 E HA -0.226 4.124 4.350 0.000 0.000 0.195 43 E C 2.036 178.601 176.600 -0.058 0.000 0.991 43 E CA 1.424 57.791 56.400 -0.055 0.000 0.810 43 E CB -0.152 29.523 29.700 -0.042 0.000 0.742 43 E HN 0.717 nan 8.360 nan 0.000 0.466 44 S N 0.144 115.790 115.700 -0.089 0.000 2.650 44 S HA -0.056 4.414 4.470 0.000 0.000 0.219 44 S C 0.707 175.269 174.600 -0.063 0.000 0.960 44 S CA 0.535 58.690 58.200 -0.075 0.000 0.925 44 S CB -0.119 63.020 63.200 -0.103 0.000 0.775 44 S HN 0.437 nan 8.310 nan 0.000 0.525 45 N N 0.844 119.508 118.700 -0.060 0.000 2.725 45 N HA -0.176 4.564 4.740 0.000 0.000 0.249 45 N C 0.729 176.209 175.510 -0.050 0.000 1.103 45 N CA 1.315 54.338 53.050 -0.045 0.000 0.707 45 N CB -1.737 36.732 38.487 -0.030 0.000 1.043 45 N HN 1.276 nan 8.380 nan 0.000 0.553 46 G N -2.470 106.285 108.800 -0.074 0.000 2.143 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 46 G C 0.908 175.769 174.900 -0.065 0.000 0.991 46 G CA 1.334 46.390 45.100 -0.073 0.000 0.689 46 G HN 1.271 nan 8.290 nan 0.000 0.522 47 T N -2.543 111.972 114.554 -0.066 0.000 3.054 47 T HA 0.459 4.809 4.350 0.000 0.000 0.259 47 T C 1.151 175.819 174.700 -0.053 0.000 1.092 47 T CA 0.857 62.929 62.100 -0.047 0.000 1.121 47 T CB 0.419 69.266 68.868 -0.034 0.000 0.912 47 T HN 0.931 nan 8.240 nan 0.000 0.489 48 L N 3.655 124.820 121.223 -0.096 0.000 2.349 48 L HA 0.586 4.926 4.340 0.000 0.000 0.275 48 L C 0.059 176.881 176.870 -0.081 0.000 1.115 48 L CA 0.213 54.991 54.840 -0.103 0.000 0.820 48 L CB 1.172 43.104 42.059 -0.212 0.000 1.135 48 L HN 0.474 nan 8.230 nan 0.000 0.445 49 T N 2.194 116.759 114.554 0.020 0.000 2.887 49 T HA 0.538 4.888 4.350 0.000 0.000 0.292 49 T C -0.656 174.141 174.700 0.162 0.000 1.087 49 T CA -0.943 61.214 62.100 0.094 0.000 1.009 49 T CB 1.022 69.909 68.868 0.033 0.000 1.203 49 T HN 0.603 nan 8.240 nan 0.000 0.518 50 L N 2.080 123.345 121.223 0.069 0.000 2.319 50 L HA 0.529 4.869 4.340 0.000 0.000 0.280 50 L C 1.459 178.206 176.870 -0.204 0.000 1.099 50 L CA 0.469 55.171 54.840 -0.229 0.000 0.828 50 L CB 1.200 42.969 42.059 -0.483 0.000 1.150 50 L HN 0.951 nan 8.230 nan 0.000 0.442 51 S N 3.344 118.906 115.700 -0.229 0.000 2.371 51 S HA 0.117 4.587 4.470 0.000 0.000 0.219 51 S C 0.058 174.597 174.600 -0.103 0.000 1.040 51 S CA 1.027 59.152 58.200 -0.124 0.000 0.958 51 S CB -0.172 62.971 63.200 -0.094 0.000 0.860 51 S HN 0.940 nan 8.310 nan 0.000 0.487 52 H N -2.921 115.982 119.070 -0.280 0.000 2.950 52 H HA 0.491 5.047 4.556 0.000 0.000 0.307 52 H C -1.473 173.614 175.328 -0.400 0.000 1.403 52 H CA -1.173 54.691 56.048 -0.306 0.000 1.145 52 H CB -0.373 29.330 29.762 -0.098 0.000 1.844 52 H HN 0.095 nan 8.280 nan 0.000 0.515 53 F N 1.090 121.073 119.950 0.056 0.000 2.389 53 F HA 0.557 5.084 4.527 0.001 0.000 0.337 53 F C 1.551 177.392 175.800 0.068 0.000 1.112 53 F CA 1.460 59.444 58.000 -0.027 0.000 1.192 53 F CB 1.189 40.169 39.000 -0.034 0.000 1.185 53 F HN 1.164 nan 8.300 nan 0.000 0.552 54 G N 1.826 110.711 108.800 0.141 0.000 2.631 54 G HA2 -0.099 3.861 3.960 0.000 0.000 0.504 54 G HA3 -0.099 3.861 3.960 0.000 0.000 0.504 54 G C -1.037 173.883 174.900 0.035 0.000 1.306 54 G CA -0.856 44.303 45.100 0.098 0.000 0.897 54 G HN 0.858 nan 8.290 nan 0.000 0.520 55 K N -0.901 119.540 120.400 0.069 0.000 2.219 55 K HA 0.607 4.927 4.320 0.000 0.000 0.258 55 K C 0.745 177.408 176.600 0.106 0.000 1.008 55 K CA -0.325 55.999 56.287 0.062 0.000 0.928 55 K CB 0.578 33.139 32.500 0.102 0.000 0.983 55 K HN 0.627 nan 8.250 nan 0.000 0.484 56 c N 0.000 118.626 118.600 0.043 0.000 2.653 56 c HA 0.000 4.570 4.570 0.000 0.000 0.325 56 c CA 0.000 56.377 56.329 0.079 0.000 1.963 56 c CB 0.000 42.520 42.510 0.016 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568