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 3psm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTcENLADTF RGPcFTDGSc DDHcKNKEHL IKGRcRDDFR cWcTRNc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 T N -1.029 113.533 114.554 0.013 0.000 2.907 2 T HA 0.760 5.231 4.350 0.202 0.000 0.292 2 T C -0.675 174.038 174.700 0.022 0.000 1.043 2 T CA -0.615 61.496 62.100 0.018 0.000 1.003 2 T CB 1.377 70.255 68.868 0.016 0.000 1.084 2 T HN 0.531 nan 8.240 nan 0.000 0.483 3 c N 1.348 119.968 118.600 0.034 0.000 2.609 3 c HA 0.733 5.424 4.570 0.202 0.000 0.313 3 c C -0.398 173.735 174.090 0.072 0.000 1.175 3 c CA -0.684 55.674 56.329 0.047 0.000 1.434 3 c CB 1.338 43.877 42.510 0.048 0.000 2.005 3 c HN 1.094 nan 8.230 nan 0.000 0.471 4 E N 2.962 123.224 120.200 0.103 0.000 2.165 4 E HA 0.453 4.924 4.350 0.202 0.000 0.266 4 E C -0.906 175.896 176.600 0.337 0.000 0.889 4 E CA -0.214 56.295 56.400 0.181 0.000 0.756 4 E CB 0.663 30.431 29.700 0.113 0.000 1.131 4 E HN 0.740 nan 8.360 nan 0.000 0.411 5 N N 3.402 122.291 118.700 0.315 0.000 2.525 5 N HA 0.335 5.197 4.740 0.202 0.000 0.270 5 N C -0.690 174.719 175.510 -0.168 0.000 1.321 5 N CA -0.656 52.498 53.050 0.174 0.000 0.797 5 N CB 1.409 39.923 38.487 0.045 0.000 1.529 5 N HN 0.421 nan 8.380 nan 0.000 0.491 6 L N 1.509 122.299 121.223 -0.722 0.000 2.514 6 L HA 0.089 4.550 4.340 0.202 0.000 0.280 6 L C 1.217 177.866 176.870 -0.368 0.000 1.223 6 L CA -0.096 54.229 54.840 -0.858 0.000 0.864 6 L CB 0.175 41.749 42.059 -0.808 0.000 1.118 6 L HN 0.609 nan 8.230 nan 0.000 0.494 7 A N 2.427 125.064 122.820 -0.304 0.000 2.547 7 A HA -0.033 4.408 4.320 0.202 0.000 0.233 7 A C 0.780 178.315 177.584 -0.081 0.000 1.067 7 A CA -0.150 51.822 52.037 -0.109 0.000 0.763 7 A CB 0.097 18.999 19.000 -0.162 0.000 1.007 7 A HN 0.852 nan 8.150 nan 0.000 0.506 8 D N 0.006 120.430 120.400 0.041 0.000 2.137 8 D HA -0.021 4.740 4.640 0.202 0.000 0.202 8 D C 1.583 177.901 176.300 0.029 0.000 0.970 8 D CA 2.278 56.293 54.000 0.025 0.000 0.837 8 D CB 0.050 40.884 40.800 0.057 0.000 0.981 8 D HN 0.732 nan 8.370 nan 0.000 0.475 9 T N -2.600 112.006 114.554 0.086 0.000 3.332 9 T HA 0.183 4.654 4.350 0.202 0.000 0.304 9 T C 0.169 174.850 174.700 -0.032 0.000 0.971 9 T CA -0.660 61.478 62.100 0.064 0.000 0.954 9 T CB -0.873 68.074 68.868 0.131 0.000 1.175 9 T HN -0.084 nan 8.240 nan 0.000 0.519 10 F N 3.303 122.982 119.950 -0.452 0.000 2.578 10 F HA 0.428 5.065 4.527 0.183 0.000 0.376 10 F C 0.705 176.364 175.800 -0.236 0.000 1.085 10 F CA -0.723 56.948 58.000 -0.548 0.000 1.260 10 F CB 0.610 39.212 39.000 -0.664 0.000 1.095 10 F HN 0.085 nan 8.300 nan 0.000 0.573 11 R N 4.898 125.027 120.500 -0.618 0.000 2.265 11 R HA 0.551 5.012 4.340 0.202 0.000 0.319 11 R C 0.248 176.333 176.300 -0.359 0.000 1.006 11 R CA 0.356 56.239 56.100 -0.362 0.000 0.880 11 R CB 0.588 30.717 30.300 -0.284 0.000 1.077 11 R HN 1.060 nan 8.270 nan 0.000 0.454 12 G N 4.011 112.749 108.800 -0.103 0.000 2.760 12 G HA2 -0.222 3.860 3.960 0.202 0.000 0.246 12 G HA3 -0.222 3.860 3.960 0.202 0.000 0.246 12 G C -2.596 172.334 174.900 0.050 0.000 1.359 12 G CA -0.994 44.088 45.100 -0.031 0.000 0.861 12 G HN 0.530 nan 8.290 nan 0.000 0.541 13 P HA 0.415 nan 4.420 nan 0.000 0.272 13 P C 0.001 177.200 177.300 -0.169 0.000 1.223 13 P CA -0.361 62.611 63.100 -0.213 0.000 0.784 13 P CB 1.046 32.383 31.700 -0.605 0.000 0.923 14 c N 3.835 122.352 118.600 -0.139 0.000 2.225 14 c HA 0.388 5.079 4.570 0.202 0.000 0.328 14 c C 0.892 174.905 174.090 -0.128 0.000 1.187 14 c CA -0.127 56.159 56.329 -0.071 0.000 1.665 14 c CB -2.365 39.997 42.510 -0.248 0.000 2.253 14 c HN 0.578 nan 8.230 nan 0.000 0.497 15 F N 2.357 122.456 119.950 0.248 0.000 2.622 15 F HA 0.172 4.721 4.527 0.037 0.000 0.288 15 F C 1.707 177.579 175.800 0.119 0.000 1.120 15 F CA 0.126 58.253 58.000 0.211 0.000 1.423 15 F CB 0.172 39.290 39.000 0.197 0.000 1.127 15 F HN 0.572 nan 8.300 nan 0.000 0.588 16 T N -2.978 111.741 114.554 0.275 0.000 2.824 16 T HA 0.268 4.740 4.350 0.202 0.000 0.282 16 T C 0.078 174.841 174.700 0.105 0.000 0.993 16 T CA -0.748 61.455 62.100 0.172 0.000 0.967 16 T CB 1.878 70.849 68.868 0.171 0.000 0.960 16 T HN -0.177 nan 8.240 nan 0.000 0.441 17 D N 2.962 123.396 120.400 0.057 0.000 2.178 17 D HA 0.020 4.781 4.640 0.202 0.000 0.201 17 D C 2.281 178.611 176.300 0.051 0.000 0.980 17 D CA 1.728 55.744 54.000 0.026 0.000 0.842 17 D CB -0.560 40.245 40.800 0.008 0.000 0.948 17 D HN 0.851 nan 8.370 nan 0.000 0.472 18 G N 0.549 109.390 108.800 0.069 0.000 2.418 18 G HA2 -0.272 3.809 3.960 0.202 0.000 0.217 18 G HA3 -0.272 3.809 3.960 0.202 0.000 0.217 18 G C 1.746 176.714 174.900 0.114 0.000 1.158 18 G CA 1.575 46.721 45.100 0.077 0.000 0.771 18 G HN 0.427 nan 8.290 nan 0.000 0.545 19 S N -0.394 115.403 115.700 0.162 0.000 2.382 19 S HA -0.212 4.379 4.470 0.202 0.000 0.228 19 S C 2.408 177.213 174.600 0.342 0.000 1.027 19 S CA 1.480 59.834 58.200 0.257 0.000 0.991 19 S CB -1.028 62.376 63.200 0.340 0.000 0.823 19 S HN 0.424 nan 8.310 nan 0.000 0.469 20 c N 1.550 120.260 118.600 0.183 0.000 2.466 20 c HA 0.019 4.710 4.570 0.202 0.000 0.278 20 c C 2.495 176.643 174.090 0.097 0.000 1.288 20 c CA 1.193 57.534 56.329 0.020 0.000 1.722 20 c CB -1.417 40.951 42.510 -0.236 0.000 2.017 20 c HN 0.681 nan 8.230 nan 0.000 0.488 21 D N 0.593 121.036 120.400 0.073 0.000 2.117 21 D HA -0.161 4.600 4.640 0.202 0.000 0.197 21 D C 1.802 178.144 176.300 0.070 0.000 0.987 21 D CA 1.853 55.889 54.000 0.060 0.000 0.829 21 D CB -0.431 40.394 40.800 0.042 0.000 0.961 21 D HN 0.622 nan 8.370 nan 0.000 0.460 22 D N -0.996 119.462 120.400 0.096 0.000 2.092 22 D HA -0.239 4.522 4.640 0.202 0.000 0.193 22 D C 2.004 178.346 176.300 0.071 0.000 0.994 22 D CA 1.794 55.841 54.000 0.077 0.000 0.828 22 D CB -0.559 40.299 40.800 0.097 0.000 0.963 22 D HN 0.405 nan 8.370 nan 0.000 0.450 23 H N -0.725 118.400 119.070 0.091 0.000 2.289 23 H HA -0.130 4.550 4.556 0.206 0.000 0.296 23 H C 2.275 177.614 175.328 0.018 0.000 1.091 23 H CA 2.686 58.790 56.048 0.094 0.000 1.274 23 H CB -0.591 29.340 29.762 0.281 0.000 1.364 23 H HN 0.254 nan 8.280 nan 0.000 0.490 24 c N 0.695 119.346 118.600 0.086 0.000 2.429 24 c HA -0.065 4.626 4.570 0.202 0.000 0.277 24 c C 2.613 176.646 174.090 -0.095 0.000 1.262 24 c CA 1.252 57.588 56.329 0.011 0.000 1.733 24 c CB -0.629 41.927 42.510 0.076 0.000 2.010 24 c HN 0.609 nan 8.230 nan 0.000 0.483 25 K N 0.601 120.956 120.400 -0.075 0.000 2.062 25 K HA -0.046 4.396 4.320 0.202 0.000 0.205 25 K C 1.575 178.032 176.600 -0.239 0.000 1.051 25 K CA 1.175 57.407 56.287 -0.091 0.000 0.941 25 K CB -0.101 32.381 32.500 -0.031 0.000 0.719 25 K HN 0.485 nan 8.250 nan 0.000 0.440 26 N N -0.127 118.409 118.700 -0.273 0.000 2.368 26 N HA 0.017 4.878 4.740 0.202 0.000 0.178 26 N C 1.236 176.442 175.510 -0.506 0.000 1.076 26 N CA 0.530 53.370 53.050 -0.351 0.000 0.889 26 N CB 0.508 38.910 38.487 -0.143 0.000 1.040 26 N HN 0.051 nan 8.380 nan 0.000 0.463 27 K N 1.029 121.137 120.400 -0.486 0.000 2.214 27 K HA 0.169 4.610 4.320 0.202 0.000 0.201 27 K C 1.057 177.408 176.600 -0.414 0.000 1.049 27 K CA 0.613 56.629 56.287 -0.451 0.000 0.978 27 K CB 0.392 32.572 32.500 -0.534 0.000 0.842 27 K HN 0.231 nan 8.250 nan 0.000 0.474 28 E N -0.020 119.928 120.200 -0.420 0.000 2.476 28 E HA 0.032 4.503 4.350 0.202 0.000 0.199 28 E C -0.655 175.902 176.600 -0.071 0.000 1.021 28 E CA -0.097 56.195 56.400 -0.180 0.000 0.907 28 E CB 0.299 29.937 29.700 -0.105 0.000 0.974 28 E HN 0.254 nan 8.360 nan 0.000 0.489 29 H N -0.078 118.959 119.070 -0.056 0.000 2.791 29 H HA -0.172 4.507 4.556 0.205 0.000 0.302 29 H C 0.027 175.347 175.328 -0.014 0.000 1.198 29 H CA 0.710 56.740 56.048 -0.029 0.000 1.145 29 H CB -2.141 27.607 29.762 -0.023 0.000 1.385 29 H HN 0.206 nan 8.280 nan 0.000 0.409 30 L N -0.758 120.483 121.223 0.030 0.000 2.578 30 L HA 0.308 4.770 4.340 0.202 0.000 0.259 30 L C 2.266 179.155 176.870 0.032 0.000 1.082 30 L CA -0.938 53.924 54.840 0.037 0.000 0.843 30 L CB 0.493 42.570 42.059 0.030 0.000 1.535 30 L HN -0.060 nan 8.230 nan 0.000 0.510 31 I N -0.523 120.066 120.570 0.032 0.000 2.277 31 I HA -0.110 4.181 4.170 0.202 0.000 0.243 31 I C 0.535 176.667 176.117 0.024 0.000 1.094 31 I CA 1.238 62.555 61.300 0.029 0.000 1.393 31 I CB -0.028 37.988 38.000 0.027 0.000 1.078 31 I HN 0.609 nan 8.210 nan 0.000 0.417 32 K N -0.251 120.165 120.400 0.027 0.000 2.658 32 K HA 0.621 5.062 4.320 0.202 0.000 0.293 32 K C -0.992 175.630 176.600 0.037 0.000 1.026 32 K CA -0.972 55.331 56.287 0.027 0.000 0.871 32 K CB 1.371 33.884 32.500 0.021 0.000 1.524 32 K HN -0.042 nan 8.250 nan 0.000 0.400 33 G N 0.509 109.330 108.800 0.034 0.000 2.619 33 G HA2 0.781 4.862 3.960 0.202 0.000 0.296 33 G HA3 0.781 4.862 3.960 0.202 0.000 0.296 33 G C -1.626 173.282 174.900 0.014 0.000 1.334 33 G CA -1.118 44.003 45.100 0.035 0.000 0.934 33 G HN 0.862 nan 8.290 nan 0.000 0.476 34 R N -0.920 119.584 120.500 0.007 0.000 2.680 34 R HA 0.631 5.092 4.340 0.202 0.000 0.269 34 R C -1.020 175.260 176.300 -0.033 0.000 1.026 34 R CA -0.749 55.338 56.100 -0.021 0.000 0.889 34 R CB 0.601 30.882 30.300 -0.031 0.000 1.241 34 R HN 0.512 nan 8.270 nan 0.000 0.463 35 c N 1.608 120.164 118.600 -0.073 0.000 2.605 35 c HA 0.441 5.132 4.570 0.202 0.000 0.404 35 c C 0.650 174.678 174.090 -0.103 0.000 1.284 35 c CA -0.402 55.875 56.329 -0.086 0.000 2.199 35 c CB -0.004 42.426 42.510 -0.132 0.000 2.647 35 c HN 0.714 nan 8.230 nan 0.000 0.604 36 R N 1.075 121.525 120.500 -0.085 0.000 2.843 36 R HA 0.276 4.737 4.340 0.202 0.000 0.232 36 R C 0.821 176.977 176.300 -0.239 0.000 1.305 36 R CA -0.577 55.391 56.100 -0.220 0.000 1.096 36 R CB 0.459 30.477 30.300 -0.471 0.000 1.455 36 R HN 0.797 nan 8.270 nan 0.000 0.520 37 D N -0.068 120.195 120.400 -0.229 0.000 2.378 37 D HA -0.135 4.626 4.640 0.202 0.000 0.227 37 D C 0.553 176.789 176.300 -0.107 0.000 1.012 37 D CA 0.619 54.483 54.000 -0.226 0.000 0.905 37 D CB -0.196 40.521 40.800 -0.139 0.000 0.895 37 D HN 0.505 nan 8.370 nan 0.000 0.532 38 D N -0.331 120.067 120.400 -0.003 0.000 2.349 38 D HA -0.116 4.645 4.640 0.202 0.000 0.224 38 D C 0.297 176.765 176.300 0.279 0.000 1.029 38 D CA -0.570 53.532 54.000 0.171 0.000 0.879 38 D CB -1.050 39.878 40.800 0.213 0.000 0.906 38 D HN 0.158 nan 8.370 nan 0.000 0.528 39 F N -0.132 119.819 119.950 0.002 0.000 3.091 39 F HA -0.276 4.361 4.527 0.183 0.000 0.288 39 F C 0.450 176.190 175.800 -0.100 0.000 0.907 39 F CA 0.508 58.457 58.000 -0.084 0.000 1.028 39 F CB -1.831 37.086 39.000 -0.138 0.000 1.022 39 F HN 0.030 nan 8.300 nan 0.000 0.665 40 R N -0.966 119.583 120.500 0.081 0.000 2.854 40 R HA 0.677 5.138 4.340 0.202 0.000 0.271 40 R C -0.826 175.417 176.300 -0.095 0.000 0.994 40 R CA -0.812 55.269 56.100 -0.032 0.000 0.945 40 R CB 2.042 32.321 30.300 -0.034 0.000 1.194 40 R HN 0.224 nan 8.270 nan 0.000 0.476 41 c N 2.050 120.393 118.600 -0.429 0.000 2.325 41 c HA 0.518 5.209 4.570 0.202 0.000 0.347 41 c C -1.024 172.858 174.090 -0.348 0.000 1.263 41 c CA -0.642 55.369 56.329 -0.531 0.000 1.806 41 c CB -0.815 40.908 42.510 -1.312 0.000 2.405 41 c HN 0.706 nan 8.230 nan 0.000 0.537 42 W N 5.251 126.418 121.300 -0.221 0.000 2.532 42 W HA 0.554 5.331 4.660 0.195 0.000 0.321 42 W C -0.160 176.308 176.519 -0.085 0.000 1.037 42 W CA -0.547 56.724 57.345 -0.123 0.000 1.220 42 W CB 1.186 30.585 29.460 -0.101 0.000 1.361 42 W HN 0.657 nan 8.180 nan 0.000 0.468 43 c N 1.987 120.662 118.600 0.126 0.000 2.358 43 c HA 0.724 5.415 4.570 0.202 0.000 0.342 43 c C 0.506 174.663 174.090 0.112 0.000 1.234 43 c CA -0.462 55.926 56.329 0.098 0.000 1.969 43 c CB 0.887 43.440 42.510 0.072 0.000 2.346 43 c HN 0.566 nan 8.230 nan 0.000 0.525 44 T N 3.225 117.828 114.554 0.080 0.000 2.829 44 T HA 0.616 5.087 4.350 0.202 0.000 0.282 44 T C -0.126 174.604 174.700 0.049 0.000 0.990 44 T CA -0.402 61.736 62.100 0.064 0.000 1.028 44 T CB 0.615 69.510 68.868 0.045 0.000 0.951 44 T HN 0.860 nan 8.240 nan 0.000 0.460 45 R N 1.726 122.253 120.500 0.046 0.000 2.808 45 R HA 0.504 4.965 4.340 0.202 0.000 0.272 45 R C -1.140 175.179 176.300 0.032 0.000 0.995 45 R CA -1.033 55.090 56.100 0.038 0.000 0.917 45 R CB 0.993 31.317 30.300 0.039 0.000 1.217 45 R HN 0.411 nan 8.270 nan 0.000 0.471 46 N N 0.379 119.095 118.700 0.027 0.000 2.458 46 N HA 0.186 5.047 4.740 0.202 0.000 0.258 46 N C -0.317 175.205 175.510 0.022 0.000 1.219 46 N CA 0.477 53.540 53.050 0.022 0.000 0.902 46 N CB 0.586 39.084 38.487 0.019 0.000 1.076 46 N HN 0.729 nan 8.380 nan 0.000 0.455 47 c N 0.000 118.611 118.600 0.019 0.000 0.000 47 c HA 0.000 4.691 4.570 0.202 0.000 0.000 47 c CA 0.000 56.340 56.329 0.019 0.000 0.000 47 c CB 0.000 42.524 42.510 0.023 0.000 0.000 47 c HN 0.000 nan 8.230 nan 0.000 0.000