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 2sh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAcKcDDEGP DIRTAPLTGT VDLGScNAGW EKcASYYTII ADccRKKK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 A N 3.405 126.224 122.820 -0.002 0.000 2.488 2 A HA 0.508 nan 4.320 nan 0.000 0.249 2 A C -0.943 176.623 177.584 -0.030 0.000 1.083 2 A CA 0.375 52.407 52.037 -0.009 0.000 0.768 2 A CB -0.052 18.952 19.000 0.006 0.000 1.017 2 A HN 0.196 8.351 8.150 0.007 0.000 0.496 3 c N 5.254 123.804 118.600 -0.084 0.000 2.712 3 c HA 0.367 nan 4.570 nan 0.000 0.308 3 c C -1.813 172.192 174.090 -0.141 0.000 1.201 3 c CA -2.060 54.153 56.329 -0.192 0.000 1.554 3 c CB 3.739 45.983 42.510 -0.444 0.000 2.117 3 c HN 0.688 8.780 8.230 -0.073 0.094 0.480 4 K N 3.451 123.785 120.400 -0.110 0.000 2.368 4 K HA 0.116 nan 4.320 nan 0.000 0.282 4 K C -1.079 175.478 176.600 -0.071 0.000 1.035 4 K CA -0.059 56.206 56.287 -0.037 0.000 0.973 4 K CB -0.536 31.995 32.500 0.052 0.000 0.957 4 K HN 0.198 8.398 8.250 -0.083 0.000 0.474 5 c N 5.446 124.025 118.600 -0.035 0.000 2.712 5 c HA 0.315 nan 4.570 nan 0.000 0.308 5 c C -0.614 173.477 174.090 0.001 0.000 1.201 5 c CA -0.901 55.414 56.329 -0.023 0.000 1.554 5 c CB 3.805 46.299 42.510 -0.027 0.000 2.117 5 c HN 0.576 8.660 8.230 -0.020 0.134 0.480 6 D N 1.160 121.566 120.400 0.010 0.000 2.455 6 D HA 0.069 nan 4.640 nan 0.000 0.228 6 D C -0.116 176.192 176.300 0.015 0.000 1.070 6 D CA 1.171 55.181 54.000 0.017 0.000 0.881 6 D CB 1.697 42.513 40.800 0.026 0.000 1.087 6 D HN 0.625 9.001 8.370 0.010 0.000 0.498 7 D N 1.565 121.974 120.400 0.015 0.000 2.551 7 D HA 0.269 nan 4.640 nan 0.000 0.294 7 D C -1.091 175.216 176.300 0.012 0.000 1.201 7 D CA -0.880 53.129 54.000 0.015 0.000 0.941 7 D CB -0.416 40.397 40.800 0.022 0.000 0.995 7 D HN -0.087 8.171 8.370 0.016 0.121 0.502 8 E N 3.275 123.479 120.200 0.005 0.000 1.999 8 E HA -0.118 nan 4.350 nan 0.000 0.296 8 E C 0.255 176.852 176.600 -0.005 0.000 1.187 8 E CA -0.299 56.100 56.400 -0.001 0.000 1.229 8 E CB -2.206 27.491 29.700 -0.007 0.000 1.131 8 E HN -0.158 8.090 8.360 0.005 0.115 0.478 9 G N 3.242 112.041 108.800 -0.001 0.000 2.692 9 G HA2 -0.425 nan 3.960 nan 0.000 0.339 9 G HA3 -0.425 nan 3.960 nan 0.000 0.339 9 G C -1.473 173.424 174.900 -0.004 0.000 1.226 9 G CA 1.391 46.488 45.100 -0.004 0.000 0.979 9 G HN 0.182 8.402 8.290 0.007 0.073 0.549 10 P HA -0.066 nan 4.420 nan 0.000 0.213 10 P C -0.153 177.144 177.300 -0.006 0.000 1.170 10 P CA 1.824 64.919 63.100 -0.008 0.000 0.893 10 P CB 0.401 32.094 31.700 -0.013 0.000 0.784 11 D N -0.612 119.783 120.400 -0.008 0.000 2.767 11 D HA 0.278 nan 4.640 nan 0.000 0.241 11 D C 0.828 177.125 176.300 -0.004 0.000 1.187 11 D CA -0.944 53.052 54.000 -0.006 0.000 0.999 11 D CB -1.279 39.516 40.800 -0.009 0.000 1.042 11 D HN -0.437 7.926 8.370 -0.012 0.000 0.510 12 I N -1.773 118.797 120.570 -0.000 0.000 2.224 12 I HA -0.438 nan 4.170 nan 0.000 0.223 12 I C -0.028 176.092 176.117 0.004 0.000 0.979 12 I CA 3.734 65.037 61.300 0.004 0.000 1.295 12 I CB -0.227 37.777 38.000 0.007 0.000 1.002 12 I HN -0.562 7.588 8.210 -0.000 0.060 0.381 13 R N 0.210 120.713 120.500 0.005 0.000 2.593 13 R HA -0.001 nan 4.340 nan 0.000 0.282 13 R C -0.630 175.672 176.300 0.004 0.000 1.300 13 R CA 0.132 56.236 56.100 0.006 0.000 1.221 13 R CB -1.287 29.018 30.300 0.009 0.000 1.157 13 R HN -0.194 8.079 8.270 0.005 0.000 0.555 14 T N -0.143 114.412 114.554 0.002 0.000 3.429 14 T HA 0.331 nan 4.350 nan 0.000 0.212 14 T C -0.322 174.378 174.700 0.000 0.000 0.980 14 T CA -0.172 61.928 62.100 -0.000 0.000 1.201 14 T CB 1.214 70.080 68.868 -0.003 0.000 1.289 14 T HN 0.171 8.671 8.240 0.002 -0.259 0.346 15 A N 3.669 126.488 122.820 -0.002 0.000 2.280 15 A HA 0.595 nan 4.320 nan 0.000 0.320 15 A C -1.789 175.794 177.584 -0.001 0.000 1.366 15 A CA -3.381 48.655 52.037 -0.002 0.000 0.938 15 A CB 0.019 19.016 19.000 -0.005 0.000 1.157 15 A HN -0.269 7.971 8.150 -0.004 -0.092 0.536 16 P HA -0.150 nan 4.420 nan 0.000 0.208 16 P C -0.042 177.257 177.300 -0.001 0.000 1.200 16 P CA 1.540 64.642 63.100 0.004 0.000 0.924 16 P CB 0.236 31.942 31.700 0.010 0.000 0.774 17 L N -0.652 120.572 121.223 0.001 0.000 2.462 17 L HA -0.054 nan 4.340 nan 0.000 0.283 17 L C 0.029 176.897 176.870 -0.004 0.000 1.166 17 L CA 1.130 55.968 54.840 -0.003 0.000 0.964 17 L CB -0.163 41.899 42.059 0.005 0.000 1.294 17 L HN -0.229 8.003 8.230 0.004 0.000 0.449 18 T N 0.576 115.125 114.554 -0.009 0.000 3.467 18 T HA 0.155 nan 4.350 nan 0.000 0.258 18 T C 0.753 175.463 174.700 0.017 0.000 0.999 18 T CA -0.333 61.768 62.100 0.001 0.000 1.148 18 T CB 0.979 69.846 68.868 -0.002 0.000 1.186 18 T HN 0.081 8.308 8.240 -0.021 0.000 0.401 19 G N 4.378 113.181 108.800 0.005 0.000 2.583 19 G HA2 -0.263 nan 3.960 nan 0.000 0.230 19 G HA3 -0.263 nan 3.960 nan 0.000 0.230 19 G C -1.084 173.816 174.900 -0.001 0.000 1.249 19 G CA 0.560 45.670 45.100 0.018 0.000 0.857 19 G HN -0.004 8.281 8.290 -0.008 0.000 0.569 20 T N 3.602 118.182 114.554 0.043 0.000 2.824 20 T HA 0.411 nan 4.350 nan 0.000 0.280 20 T C -0.250 174.373 174.700 -0.129 0.000 0.995 20 T CA -0.527 61.555 62.100 -0.030 0.000 1.009 20 T CB 1.742 70.604 68.868 -0.009 0.000 0.955 20 T HN 0.134 8.367 8.240 0.148 0.096 0.452 21 V N 6.524 126.356 119.914 -0.136 0.000 2.409 21 V HA -0.100 nan 4.120 nan 0.000 0.270 21 V C -0.256 175.754 176.094 -0.139 0.000 1.019 21 V CA 1.143 63.365 62.300 -0.130 0.000 1.066 21 V CB -1.468 30.322 31.823 -0.055 0.000 1.021 21 V HN 0.535 8.662 8.190 -0.105 0.000 0.476 22 D N 8.223 128.530 120.400 -0.154 0.000 2.340 22 D HA 0.329 nan 4.640 nan 0.000 0.243 22 D C -1.775 174.466 176.300 -0.099 0.000 0.988 22 D CA -1.306 52.589 54.000 -0.176 0.000 0.959 22 D CB 3.701 44.360 40.800 -0.234 0.000 1.226 22 D HN 0.841 9.020 8.370 -0.140 0.107 0.509 23 L N 0.665 121.834 121.223 -0.090 0.000 2.257 23 L HA 0.220 nan 4.340 nan 0.000 0.290 23 L C 1.649 178.506 176.870 -0.022 0.000 1.044 23 L CA -0.256 54.558 54.840 -0.044 0.000 0.810 23 L CB -0.763 41.272 42.059 -0.041 0.000 1.193 23 L HN 0.391 8.549 8.230 -0.121 0.000 0.425 24 G N 7.112 115.921 108.800 0.015 0.000 4.862 24 G HA2 -0.524 nan 3.960 nan 0.000 0.344 24 G HA3 -0.524 nan 3.960 nan 0.000 0.344 24 G C -0.987 173.939 174.900 0.042 0.000 1.365 24 G CA 1.807 46.935 45.100 0.047 0.000 1.066 24 G HN 0.865 9.065 8.290 0.024 0.105 0.808 25 S N 0.605 116.313 115.700 0.014 0.000 2.542 25 S HA 0.414 nan 4.470 nan 0.000 0.293 25 S C -0.570 174.023 174.600 -0.011 0.000 1.089 25 S CA -1.167 57.041 58.200 0.014 0.000 0.961 25 S CB 2.792 66.003 63.200 0.018 0.000 1.062 25 S HN -0.390 7.877 8.310 -0.001 0.043 0.483 26 c N 2.914 121.517 118.600 0.005 0.000 2.366 26 c HA 0.195 nan 4.570 nan 0.000 0.345 26 c C 0.209 174.327 174.090 0.047 0.000 1.209 26 c CA -0.024 56.307 56.329 0.003 0.000 2.050 26 c CB 0.970 43.516 42.510 0.059 0.000 2.359 26 c HN 0.211 8.458 8.230 0.028 0.000 0.527 27 N N 3.014 121.749 118.700 0.057 0.000 2.508 27 N HA -0.070 nan 4.740 nan 0.000 0.264 27 N C -0.508 175.103 175.510 0.169 0.000 1.216 27 N CA -0.077 53.036 53.050 0.105 0.000 0.943 27 N CB 1.317 39.873 38.487 0.115 0.000 1.113 27 N HN 0.194 8.569 8.380 -0.007 0.000 0.447 28 A N 2.694 125.582 122.820 0.112 0.000 2.573 28 A HA -0.264 nan 4.320 nan 0.000 0.250 28 A C 0.419 178.064 177.584 0.101 0.000 1.049 28 A CA 1.641 53.732 52.037 0.091 0.000 0.767 28 A CB -0.379 18.654 19.000 0.056 0.000 0.965 28 A HN 0.525 8.724 8.150 0.082 0.000 0.514 29 G N 2.192 111.033 108.800 0.068 0.000 2.561 29 G HA2 -0.230 nan 3.960 nan 0.000 0.203 29 G HA3 -0.230 nan 3.960 nan 0.000 0.203 29 G C -0.950 173.914 174.900 -0.060 0.000 1.101 29 G CA -0.291 44.799 45.100 -0.017 0.000 0.711 29 G HN 0.202 8.528 8.290 0.059 0.000 0.511 30 W N 3.190 124.486 121.300 -0.007 0.000 2.497 30 W HA 0.087 nan 4.660 nan 0.000 0.354 30 W C -0.603 175.910 176.519 -0.009 0.000 1.111 30 W CA -0.305 57.033 57.345 -0.010 0.000 1.510 30 W CB -0.394 29.060 29.460 -0.011 0.000 1.466 30 W HN -0.040 8.313 8.180 0.382 0.056 0.409 31 E N 4.419 124.709 120.200 0.149 0.000 2.217 31 E HA -0.037 nan 4.350 nan 0.000 0.279 31 E C 0.038 176.699 176.600 0.102 0.000 1.068 31 E CA -1.192 55.261 56.400 0.089 0.000 0.882 31 E CB 0.217 29.936 29.700 0.031 0.000 1.039 31 E HN 0.538 8.851 8.360 0.077 0.093 0.418 32 K N 5.975 126.427 120.400 0.087 0.000 2.253 32 K HA -0.197 nan 4.320 nan 0.000 0.273 32 K C 0.163 176.793 176.600 0.049 0.000 1.118 32 K CA 1.217 57.545 56.287 0.068 0.000 1.100 32 K CB -1.156 31.381 32.500 0.062 0.000 0.932 32 K HN 0.607 8.908 8.250 0.084 0.000 0.433 33 c N -1.615 117.009 118.600 0.040 0.000 2.551 33 c HA 0.175 nan 4.570 nan 0.000 0.277 33 c C -0.237 173.861 174.090 0.013 0.000 1.349 33 c CA -1.499 54.844 56.329 0.023 0.000 1.750 33 c CB 0.747 43.267 42.510 0.017 0.000 2.058 33 c HN 0.163 8.421 8.230 0.047 0.000 0.518 34 A N 2.487 125.307 122.820 -0.000 0.000 2.646 34 A HA 0.484 nan 4.320 nan 0.000 0.312 34 A C -0.773 176.837 177.584 0.042 0.000 1.245 34 A CA -0.889 51.157 52.037 0.015 0.000 0.755 34 A CB 0.011 18.988 19.000 -0.037 0.000 1.132 34 A HN 0.320 8.355 8.150 -0.014 0.106 0.458 35 S N 5.406 121.155 115.700 0.081 0.000 2.392 35 S HA -0.350 nan 4.470 nan 0.000 0.232 35 S C -0.163 174.548 174.600 0.184 0.000 1.041 35 S CA 3.101 61.366 58.200 0.107 0.000 1.026 35 S CB 0.201 63.462 63.200 0.101 0.000 0.845 35 S HN 0.644 9.002 8.310 0.080 0.000 0.465 36 Y N -2.046 118.289 120.300 0.059 0.000 2.477 36 Y HA 0.257 nan 4.550 nan 0.000 0.347 36 Y C -1.718 174.280 175.900 0.165 0.000 0.981 36 Y CA -1.408 56.743 58.100 0.086 0.000 1.033 36 Y CB 2.655 41.151 38.460 0.060 0.000 1.245 36 Y HN -0.785 7.647 8.280 0.253 0.000 0.455 37 Y N 6.955 126.893 120.300 -0.604 0.000 2.972 37 Y HA 0.388 nan 4.550 nan 0.000 0.229 37 Y C -1.253 174.268 175.900 -0.631 0.000 0.980 37 Y CA 0.091 57.926 58.100 -0.442 0.000 1.475 37 Y CB 3.422 41.733 38.460 -0.247 0.000 1.459 37 Y HN 0.541 8.490 8.280 -0.552 0.000 0.460 38 T N -4.872 109.315 114.554 -0.613 0.000 2.865 38 T HA 0.408 nan 4.350 nan 0.000 0.294 38 T C 0.499 174.979 174.700 -0.367 0.000 1.119 38 T CA -1.580 60.224 62.100 -0.493 0.000 1.007 38 T CB 2.770 71.449 68.868 -0.315 0.000 1.225 38 T HN -0.260 7.732 8.240 -0.414 0.000 0.515 39 I N 1.260 121.785 120.570 -0.075 0.000 4.705 39 I HA -0.499 nan 4.170 nan 0.000 0.070 39 I C -0.712 175.518 176.117 0.187 0.000 0.645 39 I CA 3.455 64.808 61.300 0.087 0.000 0.527 39 I CB 0.212 38.230 38.000 0.031 0.000 0.490 39 I HN 0.467 8.637 8.210 -0.066 0.000 0.179 40 I N -6.396 114.232 120.570 0.096 0.000 3.424 40 I HA 0.383 nan 4.170 nan 0.000 0.339 40 I C -1.933 174.221 176.117 0.060 0.000 1.549 40 I CA -2.362 59.008 61.300 0.117 0.000 1.049 40 I CB -1.121 36.926 38.000 0.078 0.000 1.439 40 I HN -0.435 7.799 8.210 0.041 0.000 0.500 41 A N 1.090 123.912 122.820 0.004 0.000 2.371 41 A HA 0.785 nan 4.320 nan 0.000 0.311 41 A C -2.484 175.075 177.584 -0.043 0.000 1.068 41 A CA -1.137 50.891 52.037 -0.014 0.000 0.744 41 A CB 2.838 21.842 19.000 0.007 0.000 1.239 41 A HN 0.629 8.634 8.150 -0.060 0.109 0.435 42 D N -0.002 120.388 120.400 -0.018 0.000 2.523 42 D HA 0.780 nan 4.640 nan 0.000 0.236 42 D C -1.939 174.302 176.300 -0.098 0.000 1.094 42 D CA -2.059 51.928 54.000 -0.021 0.000 0.942 42 D CB 3.598 44.420 40.800 0.037 0.000 1.447 42 D HN 0.613 8.966 8.370 -0.027 0.000 0.479 43 c N -0.963 117.563 118.600 -0.123 0.000 2.340 43 c HA 0.755 nan 4.570 nan 0.000 0.323 43 c C -0.575 173.491 174.090 -0.040 0.000 1.260 43 c CA -1.088 55.145 56.329 -0.160 0.000 1.464 43 c CB 1.258 43.569 42.510 -0.333 0.000 2.156 43 c HN 0.592 8.673 8.230 -0.078 0.102 0.476 44 c N 4.753 123.371 118.600 0.031 0.000 2.634 44 c HA 0.839 nan 4.570 nan 0.000 0.313 44 c C -2.009 172.295 174.090 0.358 0.000 1.198 44 c CA -1.121 55.322 56.329 0.190 0.000 1.605 44 c CB 4.066 46.735 42.510 0.265 0.000 2.196 44 c HN 0.658 9.052 8.230 -0.012 -0.171 0.486 45 R N 1.576 122.228 120.500 0.253 0.000 2.494 45 R HA 0.289 nan 4.340 nan 0.000 0.305 45 R C -2.342 173.892 176.300 -0.111 0.000 0.959 45 R CA -1.813 54.349 56.100 0.103 0.000 0.864 45 R CB 3.494 33.807 30.300 0.022 0.000 1.159 45 R HN 0.725 9.101 8.270 0.175 0.000 0.446 46 K N 6.469 126.553 120.400 -0.527 0.000 2.336 46 K HA -0.088 nan 4.320 nan 0.000 0.290 46 K C 0.771 177.150 176.600 -0.368 0.000 1.067 46 K CA 0.178 56.001 56.287 -0.775 0.000 0.962 46 K CB -0.761 31.046 32.500 -1.155 0.000 1.008 46 K HN 0.533 8.460 8.250 -0.538 0.000 0.467 47 K N 4.039 124.286 120.400 -0.254 0.000 6.035 47 K HA -0.554 nan 4.320 nan 0.000 0.451 47 K C -0.137 176.406 176.600 -0.094 0.000 0.399 47 K CA 2.898 59.099 56.287 -0.144 0.000 1.899 47 K CB -0.831 31.586 32.500 -0.139 0.000 0.814 47 K HN 0.969 8.956 8.250 -0.263 0.106 0.694 48 K N 0.000 120.339 120.400 -0.101 0.000 2.780 48 K HA 0.000 nan 4.320 nan 0.000 0.191 48 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 48 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 48 K HN 0.000 8.052 8.250 -0.141 0.113 0.543