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 1hja_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTKEYRPLcG 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 0.000 176.142 176.094 0.080 0.000 1.182 6 V CA 0.000 62.355 62.300 0.091 0.000 1.235 6 V CB 0.000 31.895 31.823 0.120 0.000 1.184 7 D N 2.122 122.576 120.400 0.090 0.000 2.347 7 D HA 0.377 5.017 4.640 0.000 0.000 0.235 7 D C 0.247 176.624 176.300 0.127 0.000 1.149 7 D CA -0.035 54.022 54.000 0.095 0.000 0.850 7 D CB 1.375 42.235 40.800 0.100 0.000 1.061 7 D HN 0.655 nan 8.370 nan 0.000 0.487 8 c N 2.605 121.259 118.600 0.091 0.000 2.881 8 c HA 0.180 4.750 4.570 0.000 0.000 0.290 8 c C 2.207 176.440 174.090 0.239 0.000 1.362 8 c CA -0.356 56.041 56.329 0.113 0.000 1.757 8 c CB -1.070 41.369 42.510 -0.118 0.000 2.265 8 c HN 0.586 nan 8.230 nan 0.000 0.600 9 S N 1.636 117.437 115.700 0.168 0.000 2.423 9 S HA -0.134 4.336 4.470 0.000 0.000 0.231 9 S C 1.549 176.205 174.600 0.093 0.000 1.014 9 S CA 1.439 59.702 58.200 0.106 0.000 0.965 9 S CB -0.078 63.159 63.200 0.060 0.000 0.785 9 S HN 0.688 nan 8.310 nan 0.000 0.495 10 E N -0.201 120.056 120.200 0.096 0.000 2.482 10 E HA 0.067 4.417 4.350 0.000 0.000 0.196 10 E C -0.343 176.081 176.600 -0.293 0.000 1.047 10 E CA 0.389 56.716 56.400 -0.123 0.000 0.869 10 E CB -0.037 29.519 29.700 -0.240 0.000 0.836 10 E HN 0.540 nan 8.360 nan 0.000 0.520 11 Y N -0.061 120.228 120.300 -0.018 0.000 2.458 11 Y HA 0.386 4.936 4.550 0.000 0.000 0.322 11 Y C -1.699 174.182 175.900 -0.031 0.000 1.259 11 Y CA -3.167 54.917 58.100 -0.027 0.000 1.302 11 Y CB -0.232 38.203 38.460 -0.042 0.000 1.314 11 Y HN -0.163 nan 8.280 nan 0.000 0.509 12 P HA 0.208 nan 4.420 nan 0.000 0.271 12 P C -1.388 175.942 177.300 0.050 0.000 1.233 12 P CA -0.429 62.748 63.100 0.128 0.000 0.789 12 P CB 0.498 32.233 31.700 0.058 0.000 0.951 13 K N 1.463 121.917 120.400 0.090 0.000 2.565 13 K HA 0.220 4.540 4.320 0.000 0.000 0.249 13 K C -1.928 174.702 176.600 0.049 0.000 0.958 13 K CA -1.358 54.937 56.287 0.014 0.000 0.806 13 K CB 2.149 34.620 32.500 -0.050 0.000 1.194 13 K HN 0.299 nan 8.250 nan 0.000 0.434 14 P HA -0.074 nan 4.420 nan 0.000 0.226 14 P C -0.295 177.025 177.300 0.033 0.000 1.153 14 P CA 0.547 63.663 63.100 0.026 0.000 0.777 14 P CB 0.470 32.177 31.700 0.012 0.000 0.794 15 A N -0.864 121.975 122.820 0.032 0.000 2.414 15 A HA 0.610 4.930 4.320 0.000 0.000 0.306 15 A C -0.857 176.762 177.584 0.058 0.000 1.054 15 A CA -0.422 51.638 52.037 0.038 0.000 0.724 15 A CB 1.170 20.184 19.000 0.022 0.000 1.267 15 A HN 0.147 nan 8.150 nan 0.000 0.418 16 c N 0.774 119.416 118.600 0.070 0.000 2.802 16 c HA 0.839 5.409 4.570 0.000 0.000 0.307 16 c C 0.871 175.007 174.090 0.076 0.000 1.222 16 c CA -0.200 56.185 56.329 0.092 0.000 1.580 16 c CB 1.887 44.468 42.510 0.119 0.000 2.119 16 c HN 1.045 nan 8.230 nan 0.000 0.479 17 T N -0.328 114.274 114.554 0.080 0.000 2.788 17 T HA 0.335 4.685 4.350 0.000 0.000 0.287 17 T C -0.064 174.684 174.700 0.080 0.000 1.007 17 T CA -0.370 61.771 62.100 0.069 0.000 1.005 17 T CB 0.470 69.377 68.868 0.065 0.000 1.012 17 T HN 0.677 nan 8.240 nan 0.000 0.530 18 K N 1.030 121.473 120.400 0.072 0.000 2.981 18 K HA 0.141 4.461 4.320 0.000 0.000 0.213 18 K C 0.620 177.277 176.600 0.096 0.000 1.154 18 K CA -0.447 55.889 56.287 0.080 0.000 1.111 18 K CB 0.270 32.806 32.500 0.059 0.000 0.975 18 K HN 0.667 nan 8.250 nan 0.000 0.462 19 E N 0.372 120.636 120.200 0.106 0.000 2.318 19 E HA -0.012 4.338 4.350 0.000 0.000 0.265 19 E C -1.017 175.700 176.600 0.195 0.000 1.069 19 E CA -0.496 55.977 56.400 0.122 0.000 0.893 19 E CB 0.789 30.542 29.700 0.088 0.000 1.076 19 E HN 0.071 nan 8.360 nan 0.000 0.414 20 Y N 1.950 122.270 120.300 0.034 0.000 2.587 20 Y HA 0.312 4.862 4.550 -0.000 0.000 0.328 20 Y C -0.716 175.206 175.900 0.036 0.000 0.980 20 Y CA -1.005 57.116 58.100 0.036 0.000 1.272 20 Y CB 0.477 38.954 38.460 0.028 0.000 1.094 20 Y HN 0.373 nan 8.280 nan 0.000 0.503 21 R N 6.901 127.294 120.500 -0.178 0.000 2.629 21 R HA 0.259 4.599 4.340 0.000 0.000 0.277 21 R C -3.053 173.107 176.300 -0.233 0.000 1.637 21 R CA -1.795 54.194 56.100 -0.185 0.000 1.663 21 R CB 0.592 30.861 30.300 -0.052 0.000 1.228 21 R HN 0.492 nan 8.270 nan 0.000 0.632 22 P HA 0.040 nan 4.420 nan 0.000 0.265 22 P C -0.596 176.613 177.300 -0.152 0.000 1.187 22 P CA -0.110 62.790 63.100 -0.333 0.000 0.766 22 P CB 0.957 32.363 31.700 -0.491 0.000 0.820 23 L N 3.321 124.465 121.223 -0.131 0.000 2.408 23 L HA 0.359 4.699 4.340 0.000 0.000 0.268 23 L C -0.119 176.620 176.870 -0.219 0.000 0.986 23 L CA -0.527 54.148 54.840 -0.275 0.000 0.820 23 L CB 1.919 43.651 42.059 -0.546 0.000 1.303 23 L HN 0.459 nan 8.230 nan 0.000 0.411 24 c N 2.548 120.904 118.600 -0.405 0.000 2.285 24 c HA 0.810 5.380 4.570 0.000 0.000 0.335 24 c C 0.958 174.946 174.090 -0.171 0.000 1.267 24 c CA -0.442 55.686 56.329 -0.334 0.000 1.762 24 c CB -0.589 41.462 42.510 -0.765 0.000 2.365 24 c HN 0.921 nan 8.230 nan 0.000 0.527 25 G N 3.526 112.418 108.800 0.154 0.000 2.504 25 G HA2 0.372 4.332 3.960 0.000 0.000 0.288 25 G HA3 0.372 4.332 3.960 0.000 0.000 0.288 25 G C 0.855 175.834 174.900 0.132 0.000 1.182 25 G CA 0.249 45.527 45.100 0.296 0.000 0.894 25 G HN 1.192 nan 8.290 nan 0.000 0.521 26 S N -0.799 114.971 115.700 0.117 0.000 2.603 26 S HA -0.083 4.387 4.470 0.000 0.000 0.229 26 S C 1.079 175.720 174.600 0.068 0.000 0.972 26 S CA 1.108 59.350 58.200 0.070 0.000 0.935 26 S CB -0.031 63.200 63.200 0.052 0.000 0.769 26 S HN 0.649 nan 8.310 nan 0.000 0.536 27 D N 0.951 121.408 120.400 0.094 0.000 2.349 27 D HA 0.037 4.677 4.640 0.000 0.000 0.214 27 D C 0.488 176.820 176.300 0.053 0.000 1.063 27 D CA -0.190 53.855 54.000 0.075 0.000 0.847 27 D CB -1.252 39.607 40.800 0.099 0.000 0.933 27 D HN 0.534 nan 8.370 nan 0.000 0.513 28 N N -0.020 118.711 118.700 0.051 0.000 2.776 28 N HA -0.218 4.522 4.740 0.000 0.000 0.249 28 N C -0.839 174.664 175.510 -0.011 0.000 1.111 28 N CA 0.356 53.420 53.050 0.025 0.000 0.711 28 N CB -0.687 37.814 38.487 0.023 0.000 1.065 28 N HN 0.406 nan 8.380 nan 0.000 0.556 29 K N 0.681 121.066 120.400 -0.026 0.000 2.324 29 K HA 0.336 4.656 4.320 0.000 0.000 0.253 29 K C -0.926 175.529 176.600 -0.241 0.000 0.932 29 K CA -0.404 55.782 56.287 -0.169 0.000 0.799 29 K CB 1.393 33.721 32.500 -0.287 0.000 1.154 29 K HN -0.007 nan 8.250 nan 0.000 0.425 30 T N 3.971 118.375 114.554 -0.250 0.000 2.728 30 T HA 0.235 4.585 4.350 0.000 0.000 0.296 30 T C -1.022 173.522 174.700 -0.258 0.000 0.940 30 T CA -0.079 61.920 62.100 -0.168 0.000 1.013 30 T CB -0.138 68.695 68.868 -0.058 0.000 0.912 30 T HN 0.302 nan 8.240 nan 0.000 0.484 31 Y N 1.389 121.708 120.300 0.032 0.000 2.326 31 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 31 Y C 1.651 177.582 175.900 0.052 0.000 1.023 31 Y CA -0.619 57.527 58.100 0.077 0.000 1.143 31 Y CB 1.038 39.592 38.460 0.158 0.000 1.183 31 Y HN 0.793 nan 8.280 nan 0.000 0.485 32 G N 2.727 111.666 108.800 0.232 0.000 2.507 32 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 32 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 32 G C 0.124 175.101 174.900 0.128 0.000 1.119 32 G CA 1.509 46.762 45.100 0.255 0.000 0.751 32 G HN 0.795 nan 8.290 nan 0.000 0.574 33 N N -3.607 115.180 118.700 0.145 0.000 3.261 33 N HA 0.121 4.861 4.740 0.000 0.000 0.248 33 N C 0.340 175.919 175.510 0.115 0.000 1.498 33 N CA -0.377 52.729 53.050 0.093 0.000 0.884 33 N CB 0.635 39.184 38.487 0.103 0.000 1.428 33 N HN -0.130 nan 8.380 nan 0.000 0.517 34 K N -0.609 119.844 120.400 0.089 0.000 2.152 34 K HA -0.131 4.189 4.320 0.000 0.000 0.206 34 K C 1.426 178.046 176.600 0.033 0.000 1.048 34 K CA 1.630 57.968 56.287 0.084 0.000 0.933 34 K CB -0.367 32.186 32.500 0.088 0.000 0.721 34 K HN 0.572 nan 8.250 nan 0.000 0.447 35 c N 2.183 120.848 118.600 0.108 0.000 2.436 35 c HA -0.111 4.459 4.570 0.000 0.000 0.277 35 c C 2.315 176.440 174.090 0.058 0.000 1.241 35 c CA 1.691 58.124 56.329 0.173 0.000 1.721 35 c CB -1.336 41.327 42.510 0.254 0.000 2.043 35 c HN 0.783 nan 8.230 nan 0.000 0.472 36 N N -0.419 118.342 118.700 0.102 0.000 2.494 36 N HA -0.082 4.658 4.740 0.000 0.000 0.182 36 N C 1.473 176.970 175.510 -0.022 0.000 1.076 36 N CA 1.247 54.357 53.050 0.100 0.000 0.908 36 N CB -0.744 37.860 38.487 0.195 0.000 0.967 36 N HN 0.578 nan 8.380 nan 0.000 0.449 37 F N 0.485 120.280 119.950 -0.259 0.000 2.187 37 F HA 0.114 4.641 4.527 -0.000 0.000 0.295 37 F C 1.876 177.338 175.800 -0.563 0.000 1.091 37 F CA 0.480 58.115 58.000 -0.608 0.000 1.308 37 F CB -0.548 38.204 39.000 -0.413 0.000 1.030 37 F HN 0.104 nan 8.300 nan 0.000 0.487 38 c N 1.007 119.241 118.600 -0.610 0.000 2.440 38 c HA -0.140 4.430 4.570 0.000 0.000 0.278 38 c C 2.640 176.368 174.090 -0.604 0.000 1.295 38 c CA 1.202 57.041 56.329 -0.817 0.000 1.738 38 c CB -1.423 40.191 42.510 -1.494 0.000 1.987 38 c HN 0.530 nan 8.230 nan 0.000 0.492 39 N N 1.124 119.585 118.700 -0.399 0.000 2.149 39 N HA -0.088 4.652 4.740 0.000 0.000 0.188 39 N C 1.753 177.146 175.510 -0.196 0.000 1.019 39 N CA 1.730 54.700 53.050 -0.133 0.000 0.857 39 N CB -0.402 38.084 38.487 -0.000 0.000 0.997 39 N HN 0.549 nan 8.380 nan 0.000 0.426 40 A N 0.010 122.630 122.820 -0.334 0.000 2.067 40 A HA 0.030 4.350 4.320 0.000 0.000 0.217 40 A C 2.321 179.666 177.584 -0.399 0.000 1.156 40 A CA 0.600 52.443 52.037 -0.323 0.000 0.683 40 A CB -0.250 18.505 19.000 -0.407 0.000 0.808 40 A HN 0.104 nan 8.150 nan 0.000 0.455 41 V N 0.294 119.869 119.914 -0.564 0.000 2.667 41 V HA -0.175 3.945 4.120 0.000 0.000 0.252 41 V C 2.578 178.514 176.094 -0.263 0.000 1.065 41 V CA 1.832 63.839 62.300 -0.488 0.000 1.083 41 V CB -0.219 31.232 31.823 -0.619 0.000 0.692 41 V HN 0.605 nan 8.190 nan 0.000 0.468 42 V N -2.505 117.287 119.914 -0.203 0.000 3.052 42 V HA 0.001 4.121 4.120 0.000 0.000 0.254 42 V C 2.074 178.119 176.094 -0.080 0.000 1.100 42 V CA 1.292 63.529 62.300 -0.105 0.000 1.112 42 V CB -0.265 31.529 31.823 -0.049 0.000 0.738 42 V HN 0.454 nan 8.190 nan 0.000 0.469 43 E N 2.329 122.474 120.200 -0.091 0.000 2.015 43 E HA -0.129 4.221 4.350 0.000 0.000 0.191 43 E C 2.399 178.965 176.600 -0.057 0.000 0.991 43 E CA 1.930 58.295 56.400 -0.058 0.000 0.802 43 E CB -0.396 29.275 29.700 -0.049 0.000 0.759 43 E HN 0.842 nan 8.360 nan 0.000 0.447 44 S N 1.195 116.848 115.700 -0.079 0.000 2.528 44 S HA -0.220 4.250 4.470 0.000 0.000 0.244 44 S C 0.298 174.862 174.600 -0.060 0.000 0.982 44 S CA 0.779 58.940 58.200 -0.066 0.000 0.953 44 S CB -1.073 62.075 63.200 -0.086 0.000 0.754 44 S HN 0.460 nan 8.310 nan 0.000 0.529 45 N N 0.042 118.702 118.700 -0.066 0.000 2.696 45 N HA -0.080 4.660 4.740 0.000 0.000 0.256 45 N C 0.787 176.265 175.510 -0.053 0.000 1.031 45 N CA 0.932 53.951 53.050 -0.053 0.000 0.730 45 N CB -1.987 36.479 38.487 -0.034 0.000 0.894 45 N HN 1.105 nan 8.380 nan 0.000 0.544 46 G N -1.621 107.135 108.800 -0.074 0.000 2.299 46 G HA2 -0.400 3.560 3.960 0.000 0.000 0.237 46 G HA3 -0.400 3.560 3.960 0.000 0.000 0.237 46 G C 1.110 175.972 174.900 -0.064 0.000 1.027 46 G CA 0.903 45.963 45.100 -0.067 0.000 0.619 46 G HN 1.564 nan 8.290 nan 0.000 0.513 47 T N -1.130 113.390 114.554 -0.056 0.000 2.977 47 T HA 0.288 4.638 4.350 0.000 0.000 0.271 47 T C 1.130 175.802 174.700 -0.048 0.000 1.105 47 T CA 1.447 63.522 62.100 -0.042 0.000 1.116 47 T CB 0.186 69.036 68.868 -0.030 0.000 0.878 47 T HN 1.114 nan 8.240 nan 0.000 0.509 48 L N 3.157 124.327 121.223 -0.088 0.000 2.276 48 L HA 0.579 4.919 4.340 0.000 0.000 0.286 48 L C 0.036 176.848 176.870 -0.096 0.000 1.061 48 L CA -0.057 54.722 54.840 -0.101 0.000 0.807 48 L CB 1.347 43.286 42.059 -0.200 0.000 1.177 48 L HN 0.418 nan 8.230 nan 0.000 0.429 49 T N 2.176 116.733 114.554 0.005 0.000 2.907 49 T HA 0.573 4.923 4.350 0.000 0.000 0.290 49 T C -0.591 174.228 174.700 0.197 0.000 1.066 49 T CA -0.924 61.221 62.100 0.075 0.000 1.012 49 T CB 1.206 70.094 68.868 0.034 0.000 1.184 49 T HN 0.623 nan 8.240 nan 0.000 0.522 50 L N 2.127 123.453 121.223 0.170 0.000 2.305 50 L HA 0.522 4.862 4.340 0.000 0.000 0.281 50 L C 1.305 178.110 176.870 -0.108 0.000 1.085 50 L CA 0.451 55.243 54.840 -0.080 0.000 0.813 50 L CB 1.324 43.159 42.059 -0.374 0.000 1.157 50 L HN 0.963 nan 8.230 nan 0.000 0.436 51 S N 2.635 118.262 115.700 -0.121 0.000 2.483 51 S HA 0.233 4.703 4.470 0.000 0.000 0.221 51 S C 0.099 174.724 174.600 0.041 0.000 1.030 51 S CA 0.643 58.834 58.200 -0.015 0.000 0.925 51 S CB -0.464 62.773 63.200 0.062 0.000 0.795 51 S HN 0.972 nan 8.310 nan 0.000 0.511 52 H N -2.512 116.422 119.070 -0.226 0.000 2.905 52 H HA 0.483 5.039 4.556 0.000 0.000 0.260 52 H C -1.628 173.508 175.328 -0.320 0.000 1.403 52 H CA -1.280 54.627 56.048 -0.236 0.000 1.290 52 H CB -0.660 29.058 29.762 -0.073 0.000 1.840 52 H HN -0.003 nan 8.280 nan 0.000 0.466 53 F N 1.506 121.453 119.950 -0.005 0.000 2.410 53 F HA 0.549 5.076 4.527 0.000 0.000 0.334 53 F C 1.663 177.457 175.800 -0.010 0.000 1.134 53 F CA 1.743 59.687 58.000 -0.093 0.000 1.227 53 F CB 1.153 40.112 39.000 -0.067 0.000 1.194 53 F HN 1.172 nan 8.300 nan 0.000 0.571 54 G N 1.741 110.595 108.800 0.090 0.000 2.685 54 G HA2 -0.153 3.807 3.960 0.000 0.000 0.387 54 G HA3 -0.153 3.807 3.960 0.000 0.000 0.387 54 G C -1.041 173.839 174.900 -0.033 0.000 1.324 54 G CA -1.331 43.790 45.100 0.036 0.000 0.878 54 G HN 0.593 nan 8.290 nan 0.000 0.527 55 K N -0.585 119.825 120.400 0.017 0.000 2.414 55 K HA 0.438 4.758 4.320 0.000 0.000 0.272 55 K C 1.090 177.730 176.600 0.067 0.000 0.993 55 K CA 0.100 56.403 56.287 0.027 0.000 0.964 55 K CB 0.153 32.694 32.500 0.069 0.000 0.925 55 K HN 0.748 nan 8.250 nan 0.000 0.487 56 c N 0.000 118.609 118.600 0.015 0.000 2.653 56 c HA 0.000 4.570 4.570 0.000 0.000 0.325 56 c CA 0.000 56.367 56.329 0.064 0.000 1.963 56 c CB 0.000 42.515 42.510 0.008 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568