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 2cs7_1_A DATA FIRST_RESID 0 DATA SEQUENCE QGRYTTDDGY IFNASDIIED TGDAYIVPHG DHYHYIPKNE LSASELAAAE DATA SEQUENCE AFLSG 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.005 176.000 0.008 0.000 1.003 0 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 0 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 1 G N -0.079 108.727 108.800 0.009 0.000 2.796 1 G HA2 0.165 4.124 3.960 -0.002 0.000 0.571 1 G HA3 0.165 4.124 3.960 -0.002 0.000 0.571 1 G C -0.537 174.377 174.900 0.022 0.000 1.370 1 G CA -0.055 45.050 45.100 0.008 0.000 0.856 1 G HN 1.084 nan 8.290 nan 0.000 0.538 2 R N -1.002 119.511 120.500 0.021 0.000 2.778 2 R HA 0.510 4.848 4.340 -0.002 0.000 0.277 2 R C -0.677 175.655 176.300 0.053 0.000 0.977 2 R CA -0.861 55.272 56.100 0.054 0.000 0.950 2 R CB 1.930 32.255 30.300 0.041 0.000 1.165 2 R HN 0.617 nan 8.270 nan 0.000 0.474 3 Y N 1.804 122.100 120.300 -0.007 0.000 2.377 3 Y HA 0.149 4.699 4.550 -0.001 0.000 0.330 3 Y C -0.150 175.755 175.900 0.009 0.000 1.108 3 Y CA 0.508 58.604 58.100 -0.007 0.000 1.308 3 Y CB 0.804 39.238 38.460 -0.044 0.000 1.216 3 Y HN 0.666 nan 8.280 nan 0.000 0.518 4 T N 1.797 115.964 114.554 -0.645 0.000 2.883 4 T HA 0.715 5.064 4.350 -0.002 0.000 0.296 4 T C -0.432 173.940 174.700 -0.547 0.000 1.117 4 T CA -0.557 61.284 62.100 -0.431 0.000 1.006 4 T CB 1.513 70.238 68.868 -0.239 0.000 1.191 4 T HN 0.730 nan 8.240 nan 0.000 0.508 5 T N -1.956 112.436 114.554 -0.270 0.000 2.916 5 T HA 0.483 4.832 4.350 -0.002 0.000 0.292 5 T C 0.172 174.837 174.700 -0.059 0.000 1.064 5 T CA -0.547 61.454 62.100 -0.164 0.000 1.011 5 T CB 1.436 70.230 68.868 -0.124 0.000 1.152 5 T HN 0.601 nan 8.240 nan 0.000 0.510 6 D N 0.214 120.610 120.400 -0.005 0.000 2.310 6 D HA -0.057 4.582 4.640 -0.002 0.000 0.212 6 D C 1.085 177.426 176.300 0.068 0.000 0.965 6 D CA 0.662 54.676 54.000 0.024 0.000 0.879 6 D CB -0.051 40.765 40.800 0.026 0.000 0.921 6 D HN 0.760 nan 8.370 nan 0.000 0.510 7 D N -0.350 120.127 120.400 0.128 0.000 2.388 7 D HA 0.141 4.780 4.640 -0.002 0.000 0.221 7 D C 1.433 177.901 176.300 0.279 0.000 1.133 7 D CA 0.059 54.187 54.000 0.212 0.000 0.831 7 D CB -0.022 40.955 40.800 0.296 0.000 0.962 7 D HN 0.260 nan 8.370 nan 0.000 0.502 8 G N 0.353 109.236 108.800 0.140 0.000 2.157 8 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.239 8 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.239 8 G C -0.208 174.702 174.900 0.016 0.000 0.982 8 G CA 0.044 45.204 45.100 0.100 0.000 0.650 8 G HN 0.480 nan 8.290 nan 0.000 0.527 9 Y N 1.488 121.623 120.300 -0.275 0.000 2.359 9 Y HA 0.618 5.166 4.550 -0.003 0.000 0.330 9 Y C 0.541 176.312 175.900 -0.216 0.000 1.143 9 Y CA -0.691 57.111 58.100 -0.496 0.000 1.318 9 Y CB 0.418 38.381 38.460 -0.827 0.000 1.234 9 Y HN 0.214 nan 8.280 nan 0.000 0.522 10 I N 7.528 127.497 120.570 -1.002 0.000 2.465 10 I HA 0.177 4.346 4.170 -0.002 0.000 0.291 10 I C -0.804 174.786 176.117 -0.878 0.000 1.014 10 I CA -1.071 59.841 61.300 -0.647 0.000 1.093 10 I CB 1.408 39.207 38.000 -0.335 0.000 1.267 10 I HN 0.526 nan 8.210 nan 0.000 0.431 11 F N 6.427 126.138 119.950 -0.399 0.000 2.578 11 F HA 0.167 4.692 4.527 -0.004 0.000 0.376 11 F C 0.194 175.905 175.800 -0.149 0.000 1.085 11 F CA 0.485 58.420 58.000 -0.108 0.000 1.260 11 F CB 0.297 39.383 39.000 0.143 0.000 1.095 11 F HN 0.506 nan 8.300 nan 0.000 0.573 12 N N 4.499 122.711 118.700 -0.814 0.000 2.410 12 N HA 0.376 5.115 4.740 -0.002 0.000 0.287 12 N C 0.170 174.999 175.510 -1.135 0.000 1.044 12 N CA 0.016 52.612 53.050 -0.757 0.000 0.881 12 N CB 1.792 40.032 38.487 -0.413 0.000 1.405 12 N HN 0.708 nan 8.380 nan 0.000 0.490 13 A N 2.352 124.549 122.820 -1.038 0.000 1.978 13 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 13 A C 1.721 178.705 177.584 -0.999 0.000 1.170 13 A CA 2.117 53.653 52.037 -0.835 0.000 0.636 13 A CB -0.637 18.177 19.000 -0.310 0.000 0.810 13 A HN 0.782 nan 8.150 nan 0.000 0.448 14 S N -0.527 114.530 115.700 -1.071 0.000 2.607 14 S HA -0.031 4.438 4.470 -0.002 0.000 0.224 14 S C 0.596 174.656 174.600 -0.900 0.000 0.969 14 S CA 0.818 58.042 58.200 -1.628 0.000 0.927 14 S CB -0.245 62.443 63.200 -0.854 0.000 0.772 14 S HN 0.483 nan 8.310 nan 0.000 0.533 15 D N 1.430 121.489 120.400 -0.568 0.000 2.347 15 D HA 0.229 4.868 4.640 -0.002 0.000 0.213 15 D C 0.375 176.599 176.300 -0.126 0.000 0.985 15 D CA 0.110 53.965 54.000 -0.241 0.000 0.879 15 D CB -0.105 40.637 40.800 -0.097 0.000 0.919 15 D HN 0.490 nan 8.370 nan 0.000 0.526 16 I N 1.973 122.437 120.570 -0.177 0.000 2.533 16 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 16 I C 1.752 177.970 176.117 0.169 0.000 1.109 16 I CA 0.048 61.367 61.300 0.032 0.000 1.412 16 I CB 0.920 38.909 38.000 -0.019 0.000 1.396 16 I HN -0.071 nan 8.210 nan 0.000 0.543 17 I N 1.894 122.556 120.570 0.153 0.000 4.181 17 I HA 0.429 4.598 4.170 -0.002 0.000 0.331 17 I C 0.446 176.639 176.117 0.125 0.000 1.312 17 I CA 0.139 61.527 61.300 0.146 0.000 1.146 17 I CB 0.447 38.531 38.000 0.141 0.000 1.074 17 I HN 0.601 nan 8.210 nan 0.000 0.402 18 E N 1.149 121.437 120.200 0.147 0.000 2.375 18 E HA 0.253 4.602 4.350 -0.002 0.000 0.280 18 E C -1.901 174.825 176.600 0.209 0.000 0.972 18 E CA -0.639 55.842 56.400 0.135 0.000 0.782 18 E CB 2.095 31.847 29.700 0.087 0.000 1.229 18 E HN 0.147 nan 8.360 nan 0.000 0.439 19 D N 1.927 122.440 120.400 0.188 0.000 2.505 19 D HA 0.163 4.802 4.640 -0.002 0.000 0.250 19 D C 0.446 176.784 176.300 0.063 0.000 1.164 19 D CA -0.346 53.779 54.000 0.207 0.000 0.870 19 D CB 1.729 42.694 40.800 0.274 0.000 1.160 19 D HN 0.449 nan 8.370 nan 0.000 0.549 20 T N 0.683 115.230 114.554 -0.012 0.000 3.113 20 T HA 0.321 4.670 4.350 -0.002 0.000 0.256 20 T C 1.437 176.114 174.700 -0.038 0.000 1.131 20 T CA 0.846 62.941 62.100 -0.008 0.000 1.074 20 T CB 0.129 69.008 68.868 0.019 0.000 0.944 20 T HN 0.647 nan 8.240 nan 0.000 0.516 21 G N 1.753 110.503 108.800 -0.083 0.000 2.345 21 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 21 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 21 G C 0.492 175.300 174.900 -0.152 0.000 1.058 21 G CA 0.291 45.340 45.100 -0.086 0.000 0.632 21 G HN 0.583 nan 8.290 nan 0.000 0.508 22 D N 0.838 121.128 120.400 -0.184 0.000 2.500 22 D HA 0.616 5.255 4.640 -0.002 0.000 0.217 22 D C 0.821 176.896 176.300 -0.376 0.000 1.159 22 D CA 1.015 54.883 54.000 -0.221 0.000 0.828 22 D CB 0.981 41.716 40.800 -0.109 0.000 1.039 22 D HN 1.227 nan 8.370 nan 0.000 0.512 23 A N -0.124 122.388 122.820 -0.515 0.000 2.612 23 A HA 0.648 4.967 4.320 -0.002 0.000 0.293 23 A C -1.887 175.313 177.584 -0.641 0.000 1.075 23 A CA -0.781 50.829 52.037 -0.713 0.000 0.680 23 A CB 1.100 19.422 19.000 -1.129 0.000 1.279 23 A HN 0.020 nan 8.150 nan 0.000 0.411 24 Y N 0.743 120.884 120.300 -0.264 0.000 2.446 24 Y HA 0.625 5.173 4.550 -0.004 0.000 0.338 24 Y C 0.120 175.985 175.900 -0.058 0.000 1.055 24 Y CA -1.129 56.919 58.100 -0.086 0.000 1.101 24 Y CB 1.763 40.239 38.460 0.027 0.000 1.221 24 Y HN 0.419 nan 8.280 nan 0.000 0.460 25 I N 4.046 124.746 120.570 0.218 0.000 2.377 25 I HA 0.453 4.622 4.170 -0.002 0.000 0.293 25 I C -0.354 175.873 176.117 0.183 0.000 0.987 25 I CA -0.989 60.421 61.300 0.184 0.000 1.185 25 I CB 1.157 39.247 38.000 0.150 0.000 1.341 25 I HN 0.376 nan 8.210 nan 0.000 0.455 26 V N 4.591 124.604 119.914 0.165 0.000 2.876 26 V HA 0.760 4.879 4.120 -0.002 0.000 0.312 26 V C -2.804 173.361 176.094 0.119 0.000 1.085 26 V CA -2.040 60.314 62.300 0.090 0.000 0.945 26 V CB 2.237 34.022 31.823 -0.063 0.000 1.017 26 V HN 0.556 nan 8.190 nan 0.000 0.428 27 P HA 0.387 nan 4.420 nan 0.000 0.281 27 P C -1.176 176.055 177.300 -0.116 0.000 1.249 27 P CA 0.131 63.154 63.100 -0.129 0.000 0.810 27 P CB 0.748 32.377 31.700 -0.119 0.000 1.008 28 H N 0.061 118.870 119.070 -0.434 0.000 3.128 28 H HA 0.336 4.891 4.556 -0.002 0.000 0.336 28 H C 0.574 175.499 175.328 -0.671 0.000 1.026 28 H CA 0.213 56.047 56.048 -0.357 0.000 1.376 28 H CB 1.024 30.720 29.762 -0.110 0.000 1.882 28 H HN 0.806 nan 8.280 nan 0.000 0.479 29 G N 4.649 113.095 108.800 -0.590 0.000 2.611 29 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.301 29 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.301 29 G C 0.691 175.345 174.900 -0.411 0.000 1.233 29 G CA 0.818 45.619 45.100 -0.497 0.000 0.993 29 G HN 0.799 nan 8.290 nan 0.000 0.553 30 D N 1.313 121.547 120.400 -0.277 0.000 2.319 30 D HA 0.122 4.761 4.640 -0.002 0.000 0.230 30 D C 0.992 177.182 176.300 -0.184 0.000 1.094 30 D CA 1.480 55.382 54.000 -0.163 0.000 0.856 30 D CB -0.556 40.231 40.800 -0.022 0.000 0.915 30 D HN 1.048 nan 8.370 nan 0.000 0.517 31 H N -2.772 116.097 119.070 -0.335 0.000 3.161 31 H HA 0.502 5.057 4.556 -0.002 0.000 0.285 31 H C -1.352 173.606 175.328 -0.617 0.000 1.588 31 H CA -0.911 54.930 56.048 -0.345 0.000 1.218 31 H CB 0.329 29.995 29.762 -0.159 0.000 1.841 31 H HN -0.114 nan 8.280 nan 0.000 0.623 32 Y N -0.655 119.666 120.300 0.036 0.000 2.562 32 Y HA 0.418 4.967 4.550 -0.002 0.000 0.345 32 Y C -0.145 175.682 175.900 -0.122 0.000 1.045 32 Y CA -0.883 57.199 58.100 -0.030 0.000 1.028 32 Y CB 2.009 40.477 38.460 0.014 0.000 1.297 32 Y HN 0.488 nan 8.280 nan 0.000 0.463 33 H N 0.990 120.197 119.070 0.230 0.000 2.492 33 H HA 0.216 4.770 4.556 -0.002 0.000 0.345 33 H C -1.575 173.880 175.328 0.211 0.000 1.136 33 H CA -0.837 55.324 56.048 0.188 0.000 1.202 33 H CB 2.344 32.133 29.762 0.045 0.000 1.524 33 H HN 0.800 nan 8.280 nan 0.000 0.506 34 Y N 3.075 123.486 120.300 0.185 0.000 2.328 34 Y HA 0.395 4.945 4.550 -0.001 0.000 0.337 34 Y C -0.795 175.148 175.900 0.071 0.000 1.008 34 Y CA -0.566 57.597 58.100 0.105 0.000 1.129 34 Y CB 0.465 38.965 38.460 0.068 0.000 1.185 34 Y HN 0.439 nan 8.280 nan 0.000 0.476 35 I N 9.577 129.989 120.570 -0.264 0.000 2.437 35 I HA 0.320 4.489 4.170 -0.002 0.000 0.279 35 I C -2.484 173.306 176.117 -0.545 0.000 1.028 35 I CA -2.348 58.711 61.300 -0.401 0.000 1.142 35 I CB 1.493 39.220 38.000 -0.456 0.000 1.266 35 I HN 0.518 nan 8.210 nan 0.000 0.461 36 P HA 0.089 nan 4.420 nan 0.000 0.268 36 P C 0.254 177.355 177.300 -0.331 0.000 1.204 36 P CA -0.114 62.765 63.100 -0.367 0.000 0.768 36 P CB 0.707 32.339 31.700 -0.113 0.000 0.842 37 K N 2.345 122.539 120.400 -0.343 0.000 2.209 37 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 37 K C 1.357 177.858 176.600 -0.166 0.000 1.048 37 K CA 1.410 57.529 56.287 -0.280 0.000 0.940 37 K CB -0.355 31.963 32.500 -0.304 0.000 0.729 37 K HN 0.543 nan 8.250 nan 0.000 0.451 38 N N 0.910 119.535 118.700 -0.125 0.000 2.571 38 N HA -0.135 4.604 4.740 -0.002 0.000 0.189 38 N C 0.410 175.897 175.510 -0.039 0.000 1.154 38 N CA 0.855 53.866 53.050 -0.065 0.000 0.907 38 N CB 0.062 38.526 38.487 -0.039 0.000 0.977 38 N HN 0.305 nan 8.380 nan 0.000 0.449 39 E N -0.334 119.833 120.200 -0.054 0.000 2.538 39 E HA 0.256 4.605 4.350 -0.002 0.000 0.207 39 E C -0.241 176.367 176.600 0.012 0.000 1.002 39 E CA -0.209 56.208 56.400 0.029 0.000 0.952 39 E CB 0.635 30.422 29.700 0.145 0.000 1.031 39 E HN 0.313 nan 8.360 nan 0.000 0.476 40 L N 1.405 122.566 121.223 -0.103 0.000 2.334 40 L HA 0.294 4.632 4.340 -0.002 0.000 0.275 40 L C 0.711 177.537 176.870 -0.073 0.000 1.036 40 L CA -0.801 53.946 54.840 -0.154 0.000 0.807 40 L CB 1.566 43.448 42.059 -0.295 0.000 1.231 40 L HN 0.019 nan 8.230 nan 0.000 0.438 41 S N 1.129 116.799 115.700 -0.050 0.000 2.624 41 S HA 0.321 4.790 4.470 -0.002 0.000 0.263 41 S C 1.140 175.735 174.600 -0.008 0.000 1.287 41 S CA -0.059 58.132 58.200 -0.014 0.000 0.990 41 S CB 1.431 64.635 63.200 0.007 0.000 0.950 41 S HN 0.713 nan 8.310 nan 0.000 0.561 42 A N 1.634 124.457 122.820 0.005 0.000 1.892 42 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 42 A C 2.420 180.021 177.584 0.027 0.000 1.188 42 A CA 2.222 54.267 52.037 0.014 0.000 0.631 42 A CB -1.723 17.285 19.000 0.014 0.000 0.822 42 A HN 0.851 nan 8.150 nan 0.000 0.447 43 S N -0.546 115.173 115.700 0.032 0.000 2.382 43 S HA -0.158 4.311 4.470 -0.002 0.000 0.228 43 S C 1.865 176.511 174.600 0.076 0.000 1.027 43 S CA 1.518 59.747 58.200 0.048 0.000 0.991 43 S CB -0.297 62.929 63.200 0.045 0.000 0.823 43 S HN 0.704 nan 8.310 nan 0.000 0.469 44 E N 0.848 121.092 120.200 0.074 0.000 2.072 44 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 44 E C 2.036 178.700 176.600 0.106 0.000 0.985 44 E CA 0.873 57.346 56.400 0.121 0.000 0.801 44 E CB -0.247 29.415 29.700 -0.065 0.000 0.750 44 E HN 0.400 nan 8.360 nan 0.000 0.452 45 L N 0.562 121.813 121.223 0.046 0.000 2.046 45 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 45 L C 2.575 179.510 176.870 0.109 0.000 1.077 45 L CA 0.998 55.894 54.840 0.093 0.000 0.747 45 L CB -0.440 41.654 42.059 0.057 0.000 0.896 45 L HN 0.150 nan 8.230 nan 0.000 0.432 46 A N 0.003 122.872 122.820 0.082 0.000 1.902 46 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 46 A C 2.527 180.163 177.584 0.088 0.000 1.181 46 A CA 1.717 53.799 52.037 0.075 0.000 0.623 46 A CB -0.726 18.308 19.000 0.056 0.000 0.818 46 A HN 0.394 nan 8.150 nan 0.000 0.443 47 A N -0.186 122.697 122.820 0.104 0.000 1.933 47 A HA 0.175 4.494 4.320 -0.002 0.000 0.218 47 A C 2.486 180.141 177.584 0.118 0.000 1.175 47 A CA 2.022 54.122 52.037 0.105 0.000 0.628 47 A CB -0.960 18.104 19.000 0.107 0.000 0.814 47 A HN 1.031 nan 8.150 nan 0.000 0.444 48 A N -0.098 122.801 122.820 0.131 0.000 1.877 48 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 48 A C 1.997 179.617 177.584 0.060 0.000 1.186 48 A CA 2.195 54.251 52.037 0.032 0.000 0.620 48 A CB -0.493 18.422 19.000 -0.141 0.000 0.822 48 A HN 0.547 nan 8.150 nan 0.000 0.443 49 E N 0.410 120.666 120.200 0.094 0.000 2.077 49 E HA -0.052 4.297 4.350 -0.002 0.000 0.193 49 E C 1.987 178.628 176.600 0.069 0.000 0.989 49 E CA 1.728 58.182 56.400 0.090 0.000 0.800 49 E CB -0.561 29.193 29.700 0.090 0.000 0.746 49 E HN 0.438 nan 8.360 nan 0.000 0.452 50 A N 0.018 122.885 122.820 0.078 0.000 1.908 50 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 50 A C 2.246 179.875 177.584 0.076 0.000 1.181 50 A CA 1.539 53.616 52.037 0.066 0.000 0.627 50 A CB -1.045 17.997 19.000 0.071 0.000 0.818 50 A HN 0.472 nan 8.150 nan 0.000 0.445 51 F N 0.530 120.461 119.950 -0.032 0.000 2.075 51 F HA -0.118 4.411 4.527 0.003 0.000 0.297 51 F C 1.900 177.676 175.800 -0.040 0.000 1.113 51 F CA 1.814 59.786 58.000 -0.047 0.000 1.218 51 F CB -0.338 38.614 39.000 -0.079 0.000 0.984 51 F HN 0.132 nan 8.300 nan 0.000 0.472 52 L N -0.058 121.098 121.223 -0.112 0.000 2.093 52 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 52 L C 2.691 179.462 176.870 -0.165 0.000 1.085 52 L CA 1.361 56.087 54.840 -0.190 0.000 0.755 52 L CB -0.911 41.144 42.059 -0.007 0.000 0.904 52 L HN 0.331 nan 8.230 nan 0.000 0.435 53 S N -0.592 115.054 115.700 -0.089 0.000 2.428 53 S HA 0.017 4.486 4.470 -0.002 0.000 0.230 53 S C 1.192 175.735 174.600 -0.094 0.000 1.014 53 S CA 0.336 58.498 58.200 -0.064 0.000 0.957 53 S CB -0.636 62.551 63.200 -0.021 0.000 0.784 53 S HN 0.308 nan 8.310 nan 0.000 0.499 54 G N 0.000 108.720 108.800 -0.134 0.000 5.446 54 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 54 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 54 G HN 0.000 nan 8.290 nan 0.000 0.925