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 3fp7_1_J DATA FIRST_RESID 16 DATA SEQUENCE ARIIRYFYNA KAGLcQTFVY GGCRAKRNNF KSAEDcMRTC GGA 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.509 177.584 -0.125 0.000 1.274 16 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 16 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 17 R N 1.196 121.638 120.500 -0.096 0.000 2.332 17 R HA 0.522 4.862 4.340 -0.000 0.000 0.306 17 R C -1.349 174.898 176.300 -0.089 0.000 1.117 17 R CA -0.422 55.625 56.100 -0.088 0.000 1.108 17 R CB 0.044 30.308 30.300 -0.060 0.000 1.126 17 R HN 0.559 nan 8.270 nan 0.000 0.548 18 I N 5.755 126.258 120.570 -0.112 0.000 2.339 18 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 18 I C 0.322 176.372 176.117 -0.112 0.000 0.994 18 I CA -1.145 60.111 61.300 -0.074 0.000 1.191 18 I CB 1.494 39.482 38.000 -0.021 0.000 1.343 18 I HN 0.448 nan 8.210 nan 0.000 0.458 19 I N 6.800 127.305 120.570 -0.108 0.000 2.396 19 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 19 I C 0.633 176.631 176.117 -0.198 0.000 1.056 19 I CA -0.007 61.184 61.300 -0.182 0.000 1.365 19 I CB 0.062 37.982 38.000 -0.134 0.000 1.407 19 I HN 0.436 nan 8.210 nan 0.000 0.509 20 R N 5.114 125.388 120.500 -0.376 0.000 2.888 20 R HA 0.519 4.859 4.340 -0.000 0.000 0.264 20 R C -1.296 174.958 176.300 -0.076 0.000 1.045 20 R CA -0.937 55.036 56.100 -0.212 0.000 0.962 20 R CB 1.715 31.823 30.300 -0.320 0.000 1.210 20 R HN 0.297 nan 8.270 nan 0.000 0.479 21 Y N 0.521 121.029 120.300 0.346 0.000 2.420 21 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 21 Y C 0.112 176.463 175.900 0.751 0.000 1.094 21 Y CA -0.622 57.770 58.100 0.486 0.000 1.126 21 Y CB 1.407 40.042 38.460 0.293 0.000 1.217 21 Y HN 0.473 nan 8.280 nan 0.000 0.462 22 F N 0.437 120.735 119.950 0.580 0.000 2.599 22 F HA 0.535 5.062 4.527 0.000 0.000 0.311 22 F C -1.933 174.059 175.800 0.320 0.000 1.076 22 F CA -1.975 56.261 58.000 0.394 0.000 0.937 22 F CB 0.802 39.777 39.000 -0.041 0.000 1.282 22 F HN 0.387 nan 8.300 nan 0.000 0.460 23 Y N 3.384 123.748 120.300 0.106 0.000 2.365 23 Y HA 0.350 4.900 4.550 0.000 0.000 0.340 23 Y C -0.258 175.577 175.900 -0.107 0.000 1.016 23 Y CA -0.501 57.546 58.100 -0.087 0.000 1.196 23 Y CB 0.450 38.929 38.460 0.030 0.000 1.167 23 Y HN 0.771 nan 8.280 nan 0.000 0.509 24 N N 5.194 123.391 118.700 -0.839 0.000 2.500 24 N HA 0.202 4.941 4.740 -0.000 0.000 0.236 24 N C 0.486 175.566 175.510 -0.716 0.000 1.022 24 N CA 0.493 53.233 53.050 -0.517 0.000 0.935 24 N CB 1.208 39.435 38.487 -0.434 0.000 1.147 24 N HN 0.917 nan 8.380 nan 0.000 0.512 25 A N 4.215 126.782 122.820 -0.422 0.000 1.908 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 25 A C 2.268 179.769 177.584 -0.138 0.000 1.181 25 A CA 2.426 54.336 52.037 -0.213 0.000 0.627 25 A CB -0.745 18.307 19.000 0.086 0.000 0.818 25 A HN 0.701 nan 8.150 nan 0.000 0.445 26 K N -0.668 119.671 120.400 -0.101 0.000 2.057 26 K HA 0.206 4.526 4.320 -0.000 0.000 0.207 26 K C 2.307 178.857 176.600 -0.084 0.000 1.049 26 K CA 1.945 58.196 56.287 -0.059 0.000 0.931 26 K CB -1.285 31.198 32.500 -0.029 0.000 0.714 26 K HN 0.964 nan 8.250 nan 0.000 0.440 27 A N -0.883 121.852 122.820 -0.141 0.000 2.067 27 A HA 0.420 4.739 4.320 -0.000 0.000 0.217 27 A C 2.190 179.684 177.584 -0.150 0.000 1.156 27 A CA 1.317 53.274 52.037 -0.134 0.000 0.683 27 A CB -0.535 18.376 19.000 -0.147 0.000 0.808 27 A HN 1.676 nan 8.150 nan 0.000 0.455 28 G N -1.420 107.238 108.800 -0.238 0.000 2.176 28 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.252 28 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.252 28 G C -0.133 174.705 174.900 -0.104 0.000 1.024 28 G CA 0.759 45.781 45.100 -0.131 0.000 0.755 28 G HN 1.578 nan 8.290 nan 0.000 0.507 29 L N -4.352 116.686 121.223 -0.308 0.000 2.720 29 L HA 0.833 5.173 4.340 -0.000 0.000 0.261 29 L C 0.100 176.808 176.870 -0.271 0.000 1.046 29 L CA -1.797 52.954 54.840 -0.149 0.000 0.886 29 L CB 0.304 42.312 42.059 -0.085 0.000 1.493 29 L HN 0.117 nan 8.230 nan 0.000 0.407 30 c N 0.433 118.975 118.600 -0.097 0.000 2.388 30 c HA 0.791 5.360 4.570 -0.000 0.000 0.362 30 c C 0.135 174.178 174.090 -0.079 0.000 1.266 30 c CA -0.090 56.175 56.329 -0.108 0.000 2.028 30 c CB 0.507 43.036 42.510 0.033 0.000 2.440 30 c HN 0.785 nan 8.230 nan 0.000 0.547 31 Q N 0.299 119.940 119.800 -0.265 0.000 2.528 31 Q HA 0.570 4.910 4.340 -0.000 0.000 0.289 31 Q C -0.362 175.670 176.000 0.053 0.000 1.091 31 Q CA -0.555 55.181 55.803 -0.112 0.000 0.797 31 Q CB 2.056 30.664 28.738 -0.217 0.000 1.466 31 Q HN 0.808 nan 8.270 nan 0.000 0.436 32 T N -1.223 113.357 114.554 0.044 0.000 2.899 32 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 32 T C -0.480 174.448 174.700 0.381 0.000 1.004 32 T CA -0.481 61.607 62.100 -0.019 0.000 1.043 32 T CB 0.420 69.135 68.868 -0.255 0.000 1.013 32 T HN 0.495 nan 8.240 nan 0.000 0.518 33 F N -1.106 118.900 119.950 0.093 0.000 2.713 33 F HA 0.684 5.210 4.527 -0.001 0.000 0.311 33 F C -1.809 174.009 175.800 0.031 0.000 1.141 33 F CA -1.772 56.264 58.000 0.060 0.000 0.939 33 F CB 0.761 39.739 39.000 -0.037 0.000 1.325 33 F HN 0.435 nan 8.300 nan 0.000 0.453 34 V N 3.234 123.124 119.914 -0.040 0.000 2.385 34 V HA 0.198 4.318 4.120 -0.000 0.000 0.269 34 V C -0.982 175.029 176.094 -0.137 0.000 1.043 34 V CA -0.405 61.806 62.300 -0.149 0.000 0.906 34 V CB 0.365 32.173 31.823 -0.026 0.000 0.995 34 V HN 0.728 nan 8.190 nan 0.000 0.467 35 Y N 3.782 123.803 120.300 -0.465 0.000 2.330 35 Y HA 0.601 5.151 4.550 -0.001 0.000 0.336 35 Y C 1.209 177.040 175.900 -0.115 0.000 1.036 35 Y CA -0.903 57.042 58.100 -0.258 0.000 1.125 35 Y CB 1.872 40.110 38.460 -0.370 0.000 1.194 35 Y HN 0.593 nan 8.280 nan 0.000 0.469 36 G N 2.308 110.837 108.800 -0.452 0.000 2.509 36 G HA2 0.221 4.180 3.960 -0.000 0.000 0.218 36 G HA3 0.221 4.180 3.960 -0.000 0.000 0.218 36 G C 1.065 175.561 174.900 -0.673 0.000 1.124 36 G CA 0.487 45.318 45.100 -0.450 0.000 0.776 36 G HN 1.708 nan 8.290 nan 0.000 0.547 37 G N -2.284 105.632 108.800 -1.474 0.000 2.201 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 37 G C 0.102 174.710 174.900 -0.486 0.000 0.994 37 G CA 0.103 44.673 45.100 -0.883 0.000 0.644 37 G HN 0.923 nan 8.290 nan 0.000 0.508 38 C N -0.332 118.703 119.300 -0.442 0.000 3.173 38 C HA 0.844 5.304 4.460 -0.000 0.000 0.310 38 C C 0.594 175.677 174.990 0.156 0.000 1.306 38 C CA -0.960 58.048 59.018 -0.016 0.000 1.426 38 C CB 1.958 29.671 27.740 -0.046 0.000 1.800 38 C HN 0.701 nan 8.230 nan 0.000 0.470 39 R N -0.872 119.726 120.500 0.164 0.000 3.422 39 R HA -0.165 4.175 4.340 -0.000 0.000 0.267 39 R C 0.156 176.573 176.300 0.195 0.000 1.074 39 R CA 0.950 57.135 56.100 0.142 0.000 0.718 39 R CB -2.182 28.171 30.300 0.089 0.000 1.157 39 R HN 1.275 nan 8.270 nan 0.000 0.440 40 A N 1.006 123.962 122.820 0.227 0.000 2.498 40 A HA 0.269 4.589 4.320 -0.000 0.000 0.239 40 A C 0.825 178.390 177.584 -0.033 0.000 1.068 40 A CA 0.327 52.376 52.037 0.019 0.000 0.766 40 A CB 0.482 19.298 19.000 -0.306 0.000 1.003 40 A HN 0.309 nan 8.150 nan 0.000 0.497 41 K N 0.451 120.815 120.400 -0.060 0.000 2.209 41 K HA 0.317 4.636 4.320 -0.000 0.000 0.238 41 K C 1.023 177.545 176.600 -0.131 0.000 1.028 41 K CA -0.699 55.549 56.287 -0.065 0.000 0.935 41 K CB 0.715 33.186 32.500 -0.049 0.000 1.162 41 K HN 0.675 nan 8.250 nan 0.000 0.485 42 R N 0.415 120.846 120.500 -0.115 0.000 2.189 42 R HA -0.052 4.288 4.340 -0.000 0.000 0.218 42 R C 0.633 176.761 176.300 -0.287 0.000 1.074 42 R CA 0.554 56.548 56.100 -0.175 0.000 0.991 42 R CB -0.145 30.105 30.300 -0.084 0.000 0.883 42 R HN 0.330 nan 8.270 nan 0.000 0.457 43 N N 1.915 120.530 118.700 -0.141 0.000 3.245 43 N HA -0.029 4.710 4.740 -0.000 0.000 0.296 43 N C -1.407 174.057 175.510 -0.077 0.000 1.254 43 N CA 0.101 53.145 53.050 -0.010 0.000 1.190 43 N CB -0.241 38.325 38.487 0.132 0.000 1.460 43 N HN 0.071 nan 8.380 nan 0.000 0.538 44 N N 2.266 120.683 118.700 -0.473 0.000 2.616 44 N HA 0.203 4.943 4.740 -0.000 0.000 0.281 44 N C -1.908 173.270 175.510 -0.553 0.000 1.145 44 N CA -0.214 52.724 53.050 -0.185 0.000 0.919 44 N CB 0.277 38.634 38.487 -0.217 0.000 1.509 44 N HN -0.031 nan 8.380 nan 0.000 0.537 45 F N 0.488 120.571 119.950 0.221 0.000 2.603 45 F HA 0.386 4.913 4.527 -0.001 0.000 0.317 45 F C 1.541 177.463 175.800 0.204 0.000 1.066 45 F CA -0.795 57.303 58.000 0.163 0.000 0.941 45 F CB 1.714 40.803 39.000 0.149 0.000 1.291 45 F HN 0.143 nan 8.300 nan 0.000 0.472 46 K N -0.372 120.220 120.400 0.321 0.000 2.426 46 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 46 K C 0.047 176.806 176.600 0.265 0.000 1.028 46 K CA 0.562 57.000 56.287 0.253 0.000 1.047 46 K CB -0.156 32.433 32.500 0.149 0.000 0.821 46 K HN 0.689 nan 8.250 nan 0.000 0.513 47 S N -2.168 113.631 115.700 0.166 0.000 2.550 47 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 47 S C 0.866 175.126 174.600 -0.567 0.000 1.145 47 S CA -0.359 57.723 58.200 -0.196 0.000 0.852 47 S CB 1.715 64.849 63.200 -0.109 0.000 1.119 47 S HN 0.038 nan 8.310 nan 0.000 0.465 48 A N 1.226 123.404 122.820 -1.070 0.000 1.969 48 A HA 0.196 4.515 4.320 -0.000 0.000 0.218 48 A C 2.203 179.549 177.584 -0.396 0.000 1.169 48 A CA 2.037 53.589 52.037 -0.809 0.000 0.635 48 A CB -1.769 16.835 19.000 -0.661 0.000 0.810 48 A HN 1.332 nan 8.150 nan 0.000 0.445 49 E N 0.275 120.292 120.200 -0.305 0.000 2.051 49 E HA -0.261 4.088 4.350 -0.000 0.000 0.192 49 E C 1.679 178.150 176.600 -0.216 0.000 0.991 49 E CA 1.608 57.886 56.400 -0.204 0.000 0.799 49 E CB -0.918 28.697 29.700 -0.141 0.000 0.748 49 E HN 0.604 nan 8.360 nan 0.000 0.449 50 D N -0.506 119.774 120.400 -0.201 0.000 2.123 50 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 50 D C 2.080 178.071 176.300 -0.515 0.000 0.992 50 D CA 1.400 55.291 54.000 -0.181 0.000 0.833 50 D CB -0.729 40.081 40.800 0.016 0.000 0.954 50 D HN 0.564 nan 8.370 nan 0.000 0.455 51 c N 0.218 118.378 118.600 -0.733 0.000 2.453 51 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 51 c C 2.501 176.170 174.090 -0.700 0.000 1.262 51 c CA 0.470 56.027 56.329 -1.287 0.000 1.718 51 c CB -0.858 41.296 42.510 -0.592 0.000 2.031 51 c HN 0.239 nan 8.230 nan 0.000 0.480 52 M N 0.580 119.950 119.600 -0.383 0.000 2.229 52 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 52 M C 2.327 178.476 176.300 -0.251 0.000 1.063 52 M CA 1.186 56.339 55.300 -0.245 0.000 1.114 52 M CB -1.440 31.072 32.600 -0.147 0.000 1.387 52 M HN 0.474 nan 8.290 nan 0.000 0.420 53 R N 0.020 120.371 120.500 -0.248 0.000 2.075 53 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 53 R C 1.634 177.825 176.300 -0.182 0.000 1.126 53 R CA 1.774 57.767 56.100 -0.179 0.000 0.963 53 R CB -0.413 29.804 30.300 -0.138 0.000 0.858 53 R HN 0.305 nan 8.270 nan 0.000 0.435 54 T N -0.846 113.559 114.554 -0.249 0.000 2.894 54 T HA -0.030 4.320 4.350 -0.000 0.000 0.258 54 T C 1.715 176.302 174.700 -0.189 0.000 1.043 54 T CA 1.144 63.150 62.100 -0.158 0.000 1.141 54 T CB -0.002 68.842 68.868 -0.040 0.000 0.873 54 T HN 0.307 nan 8.240 nan 0.000 0.449 55 C N 1.189 120.282 119.300 -0.345 0.000 3.228 55 C HA 0.412 4.872 4.460 -0.000 0.000 0.290 55 C C 2.765 177.257 174.990 -0.831 0.000 1.301 55 C CA -0.806 57.909 59.018 -0.505 0.000 1.703 55 C CB -0.872 26.583 27.740 -0.474 0.000 2.141 55 C HN 0.667 nan 8.230 nan 0.000 0.656 56 G N 0.907 109.394 108.800 -0.522 0.000 2.498 56 G HA2 0.355 4.315 3.960 -0.000 0.000 0.219 56 G HA3 0.355 4.315 3.960 -0.000 0.000 0.219 56 G C 1.002 175.751 174.900 -0.251 0.000 1.119 56 G CA 1.310 46.196 45.100 -0.357 0.000 0.766 56 G HN 0.956 nan 8.290 nan 0.000 0.552 57 G N -1.330 107.327 108.800 -0.239 0.000 2.681 57 G HA2 0.412 4.372 3.960 -0.000 0.000 0.220 57 G HA3 0.412 4.372 3.960 -0.000 0.000 0.220 57 G C -0.134 174.715 174.900 -0.086 0.000 1.353 57 G CA 0.259 45.275 45.100 -0.139 0.000 0.872 57 G HN 1.874 nan 8.290 nan 0.000 0.557 58 A N 0.000 122.787 122.820 -0.055 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 58 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486