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 3tgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSHFNDcPD SHTQFcFHGT cRFLVQEDKP AcVcHSGYVG ARcEHADLLA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.210 176.094 0.193 0.000 1.182 1 V CA 0.000 62.391 62.300 0.152 0.000 1.235 1 V CB 0.000 31.917 31.823 0.156 0.000 1.184 2 V N 6.059 126.046 119.914 0.122 0.000 3.585 2 V HA -0.367 nan 4.120 nan 0.000 0.489 2 V C 0.749 176.934 176.094 0.151 0.000 0.682 2 V CA 0.572 62.939 62.300 0.112 0.000 2.013 2 V CB -0.947 30.919 31.823 0.071 0.000 2.442 2 V HN 0.637 8.883 8.190 0.094 0.000 0.504 3 S N 7.000 122.772 115.700 0.120 0.000 2.380 3 S HA -0.496 nan 4.470 nan 0.000 0.229 3 S C 0.664 175.337 174.600 0.121 0.000 1.050 3 S CA 3.111 61.378 58.200 0.111 0.000 1.100 3 S CB -0.018 63.236 63.200 0.091 0.000 0.984 3 S HN 0.337 8.706 8.310 0.098 0.000 0.434 4 H N 0.309 119.404 119.070 0.041 0.000 2.394 4 H HA -0.210 nan 4.556 nan 0.000 0.297 4 H C 0.951 176.299 175.328 0.034 0.000 1.113 4 H CA 2.221 58.283 56.048 0.024 0.000 1.277 4 H CB -0.066 29.718 29.762 0.037 0.000 1.370 4 H HN -0.263 8.154 8.280 0.229 0.000 0.506 5 F N -2.725 117.109 119.950 -0.192 0.000 2.138 5 F HA 0.032 nan 4.527 nan 0.000 0.283 5 F C -1.200 174.492 175.800 -0.181 0.000 1.100 5 F CA 2.165 60.021 58.000 -0.239 0.000 1.189 5 F CB 2.337 41.246 39.000 -0.150 0.000 1.060 5 F HN 0.204 8.511 8.300 0.222 0.126 0.492 6 N N -2.852 115.896 118.700 0.078 0.000 2.284 6 N HA 0.185 nan 4.740 nan 0.000 0.289 6 N C -2.285 173.293 175.510 0.113 0.000 1.179 6 N CA -0.670 52.383 53.050 0.004 0.000 0.774 6 N CB 2.997 41.498 38.487 0.023 0.000 1.548 6 N HN -0.542 8.053 8.380 0.359 0.000 0.473 7 D N 1.484 121.979 120.400 0.158 0.000 2.296 7 D HA 0.126 nan 4.640 nan 0.000 0.224 7 D C -2.012 174.418 176.300 0.216 0.000 1.324 7 D CA 0.753 54.854 54.000 0.168 0.000 0.940 7 D CB 0.974 41.857 40.800 0.139 0.000 1.492 7 D HN 0.273 8.764 8.370 0.202 0.000 0.531 8 c N 3.769 122.456 118.600 0.145 0.000 2.411 8 c HA 0.593 nan 4.570 nan 0.000 0.330 8 c C -1.953 172.148 174.090 0.019 0.000 1.224 8 c CA -2.848 53.528 56.329 0.078 0.000 1.770 8 c CB 1.318 43.886 42.510 0.097 0.000 2.297 8 c HN -0.020 8.381 8.230 0.120 -0.099 0.507 9 P HA 0.081 nan 4.420 nan 0.000 0.272 9 P C -0.843 176.451 177.300 -0.010 0.000 1.248 9 P CA 0.010 63.095 63.100 -0.025 0.000 0.799 9 P CB 1.068 32.736 31.700 -0.054 0.000 0.997 10 D N -2.236 118.166 120.400 0.003 0.000 2.680 10 D HA 0.079 nan 4.640 nan 0.000 0.295 10 D C -0.880 175.430 176.300 0.017 0.000 1.097 10 D CA 1.822 55.843 54.000 0.036 0.000 0.952 10 D CB 1.510 42.347 40.800 0.062 0.000 1.491 10 D HN 0.212 8.584 8.370 0.003 0.000 0.486 11 S N 0.567 116.274 115.700 0.011 0.000 2.670 11 S HA -0.160 nan 4.470 nan 0.000 0.328 11 S C 0.062 174.644 174.600 -0.031 0.000 1.179 11 S CA 0.882 59.067 58.200 -0.025 0.000 1.194 11 S CB -1.129 62.077 63.200 0.012 0.000 1.359 11 S HN -0.440 7.886 8.310 0.026 0.000 0.555 12 H N 4.060 123.006 119.070 -0.206 0.000 3.115 12 H HA -0.375 nan 4.556 nan 0.000 0.298 12 H C 0.033 175.237 175.328 -0.207 0.000 0.859 12 H CA 1.144 57.018 56.048 -0.291 0.000 0.932 12 H CB -0.268 29.272 29.762 -0.369 0.000 1.548 12 H HN 0.174 8.314 8.280 -0.233 0.000 0.323 13 T N 7.546 121.933 114.554 -0.279 0.000 3.624 13 T HA 0.045 nan 4.350 nan 0.000 0.231 13 T C 0.204 174.856 174.700 -0.080 0.000 0.865 13 T CA -0.418 61.606 62.100 -0.126 0.000 0.926 13 T CB -1.465 67.349 68.868 -0.090 0.000 1.189 13 T HN 0.579 8.415 8.240 -0.509 0.097 0.640 14 Q N -0.399 119.402 119.800 0.001 0.000 2.108 14 Q HA -0.604 nan 4.340 nan 0.000 0.173 14 Q C 0.888 176.991 176.000 0.172 0.000 2.879 14 Q CA 3.108 58.918 55.803 0.011 0.000 0.364 14 Q CB -1.623 26.952 28.738 -0.272 0.000 0.359 14 Q HN 0.397 8.604 8.270 0.052 0.095 0.457 15 F N 0.680 120.571 119.950 -0.097 0.000 2.243 15 F HA -0.029 nan 4.527 nan 0.000 0.287 15 F C -1.420 174.202 175.800 -0.297 0.000 1.067 15 F CA 1.712 59.655 58.000 -0.095 0.000 1.304 15 F CB 1.917 40.870 39.000 -0.078 0.000 1.087 15 F HN -0.024 8.268 8.300 0.130 0.085 0.513 16 c N -3.168 115.096 118.600 -0.561 0.000 2.493 16 c HA 0.442 nan 4.570 nan 0.000 0.326 16 c C 1.107 174.522 174.090 -1.124 0.000 1.200 16 c CA -1.253 54.600 56.329 -0.793 0.000 1.739 16 c CB 1.930 44.160 42.510 -0.467 0.000 2.300 16 c HN -0.593 7.425 8.230 -0.354 0.000 0.500 17 F N 1.720 121.210 119.950 -0.767 0.000 2.051 17 F HA -0.235 nan 4.527 nan 0.000 0.296 17 F C 1.006 176.319 175.800 -0.813 0.000 1.122 17 F CA 4.273 61.873 58.000 -0.667 0.000 1.201 17 F CB 0.350 39.089 39.000 -0.436 0.000 0.978 17 F HN 0.219 8.337 8.300 -0.303 0.000 0.472 18 H N -3.243 115.579 119.070 -0.413 0.000 2.351 18 H HA 0.331 nan 4.556 nan 0.000 0.232 18 H C -1.172 173.652 175.328 -0.839 0.000 1.452 18 H CA -1.390 54.072 56.048 -0.977 0.000 1.236 18 H CB -1.164 27.770 29.762 -1.381 0.000 1.579 18 H HN 0.350 8.397 8.280 -0.211 0.106 0.535 19 G N -1.166 107.429 108.800 -0.341 0.000 2.537 19 G HA2 0.552 nan 3.960 nan 0.000 0.308 19 G HA3 0.552 nan 3.960 nan 0.000 0.308 19 G C -2.039 172.955 174.900 0.156 0.000 1.237 19 G CA -1.181 43.903 45.100 -0.027 0.000 0.968 19 G HN -0.725 7.306 8.290 -0.350 0.049 0.481 20 T N -1.905 112.725 114.554 0.126 0.000 2.991 20 T HA 0.553 nan 4.350 nan 0.000 0.347 20 T C -0.326 174.412 174.700 0.064 0.000 1.122 20 T CA -2.061 60.081 62.100 0.069 0.000 1.062 20 T CB -0.758 68.119 68.868 0.015 0.000 1.043 20 T HN 0.585 8.771 8.240 0.125 0.129 0.491 21 c N 3.805 122.442 118.600 0.062 0.000 2.463 21 c HA 0.680 nan 4.570 nan 0.000 0.380 21 c C 0.310 174.448 174.090 0.080 0.000 1.264 21 c CA -2.375 54.004 56.329 0.082 0.000 2.161 21 c CB 1.247 43.814 42.510 0.095 0.000 2.515 21 c HN 0.964 9.222 8.230 0.047 0.000 0.565 22 R N 5.181 125.714 120.500 0.056 0.000 2.891 22 R HA 0.120 nan 4.340 nan 0.000 0.248 22 R C -1.328 174.945 176.300 -0.045 0.000 1.439 22 R CA -2.109 53.973 56.100 -0.029 0.000 1.288 22 R CB -1.682 28.578 30.300 -0.067 0.000 1.212 22 R HN 0.778 9.086 8.270 0.063 0.000 0.605 23 F N 4.668 124.524 119.950 -0.156 0.000 2.604 23 F HA -0.059 nan 4.527 nan 0.000 0.337 23 F C -1.092 174.546 175.800 -0.271 0.000 1.294 23 F CA -2.170 55.727 58.000 -0.171 0.000 1.066 23 F CB -0.181 38.758 39.000 -0.102 0.000 1.391 23 F HN -0.349 7.998 8.300 0.172 0.057 0.652 24 L N 8.526 129.442 121.223 -0.512 0.000 2.652 24 L HA -0.269 nan 4.340 nan 0.000 0.284 24 L C 0.525 176.911 176.870 -0.807 0.000 1.204 24 L CA 0.210 54.643 54.840 -0.678 0.000 1.105 24 L CB -2.267 39.505 42.059 -0.478 0.000 1.393 24 L HN 0.551 8.589 8.230 -0.303 0.011 0.452 25 V N 6.661 126.016 119.914 -0.932 0.000 2.287 25 V HA -0.536 nan 4.120 nan 0.000 0.248 25 V C 2.450 178.233 176.094 -0.518 0.000 1.053 25 V CA 4.411 66.116 62.300 -0.992 0.000 1.027 25 V CB -0.881 30.612 31.823 -0.550 0.000 0.646 25 V HN 1.028 8.741 8.190 -0.794 0.000 0.447 26 Q N -0.046 119.545 119.800 -0.350 0.000 2.226 26 Q HA -0.270 nan 4.340 nan 0.000 0.204 26 Q C 1.242 177.146 176.000 -0.160 0.000 0.975 26 Q CA 2.679 58.377 55.803 -0.175 0.000 0.866 26 Q CB -1.274 27.385 28.738 -0.132 0.000 0.915 26 Q HN -0.030 8.000 8.270 -0.399 0.000 0.440 27 E N -1.172 118.890 120.200 -0.231 0.000 2.400 27 E HA -0.001 nan 4.350 nan 0.000 0.195 27 E C -1.135 175.376 176.600 -0.148 0.000 1.012 27 E CA -0.397 55.899 56.400 -0.174 0.000 0.875 27 E CB 0.301 29.886 29.700 -0.191 0.000 0.859 27 E HN -0.492 7.575 8.360 -0.319 0.102 0.498 28 D N -3.305 116.970 120.400 -0.209 0.000 2.837 28 D HA -0.405 nan 4.640 nan 0.000 0.230 28 D C -0.865 175.495 176.300 0.100 0.000 1.152 28 D CA 1.220 55.193 54.000 -0.045 0.000 0.736 28 D CB -2.061 38.773 40.800 0.057 0.000 1.084 28 D HN -0.163 7.822 8.370 -0.330 0.187 0.429 29 K N -2.053 118.317 120.400 -0.050 0.000 2.449 29 K HA 0.484 nan 4.320 nan 0.000 0.257 29 K C -2.496 174.127 176.600 0.039 0.000 0.989 29 K CA -3.084 53.179 56.287 -0.040 0.000 0.916 29 K CB 1.964 34.378 32.500 -0.143 0.000 1.136 29 K HN -0.343 7.737 8.250 -0.253 0.019 0.439 30 P HA 0.372 nan 4.420 nan 0.000 0.293 30 P C -1.884 175.307 177.300 -0.181 0.000 1.300 30 P CA -0.899 62.237 63.100 0.061 0.000 0.792 30 P CB 0.661 32.407 31.700 0.076 0.000 0.925 31 A N 4.048 126.858 122.820 -0.018 0.000 2.475 31 A HA 0.338 nan 4.320 nan 0.000 0.301 31 A C -2.135 175.562 177.584 0.188 0.000 1.059 31 A CA -0.995 51.114 52.037 0.119 0.000 0.710 31 A CB 3.907 22.903 19.000 -0.008 0.000 1.288 31 A HN 0.681 8.726 8.150 0.003 0.106 0.408 32 c N 0.407 119.163 118.600 0.259 0.000 2.411 32 c HA 0.692 nan 4.570 nan 0.000 0.330 32 c C 0.236 174.387 174.090 0.102 0.000 1.224 32 c CA -1.589 54.830 56.329 0.150 0.000 1.770 32 c CB 1.308 43.871 42.510 0.089 0.000 2.297 32 c HN 0.355 8.782 8.230 0.329 0.000 0.507 33 V N 4.934 124.898 119.914 0.084 0.000 2.339 33 V HA 0.147 nan 4.120 nan 0.000 0.261 33 V C -0.325 175.820 176.094 0.086 0.000 1.058 33 V CA -0.563 61.783 62.300 0.077 0.000 0.897 33 V CB -0.153 31.710 31.823 0.067 0.000 1.052 33 V HN 0.924 9.060 8.190 0.082 0.103 0.480 34 c N 7.839 126.484 118.600 0.075 0.000 2.634 34 c HA -0.114 nan 4.570 nan 0.000 0.417 34 c C 0.654 174.833 174.090 0.148 0.000 1.334 34 c CA -0.225 56.148 56.329 0.072 0.000 1.829 34 c CB -1.664 40.884 42.510 0.063 0.000 2.665 34 c HN 0.674 8.945 8.230 0.068 0.000 0.614 35 H N 4.274 123.293 119.070 -0.085 0.000 2.895 35 H HA -0.137 nan 4.556 nan 0.000 0.371 35 H C 0.418 175.849 175.328 0.173 0.000 1.219 35 H CA -0.153 55.881 56.048 -0.024 0.000 1.431 35 H CB 1.079 30.707 29.762 -0.224 0.000 1.414 35 H HN 0.524 8.814 8.280 0.017 0.000 0.617 36 S N 0.493 116.366 115.700 0.290 0.000 2.714 36 S HA -0.228 nan 4.470 nan 0.000 0.318 36 S C 0.472 175.225 174.600 0.255 0.000 1.219 36 S CA 1.244 59.573 58.200 0.214 0.000 1.175 36 S CB -0.699 62.580 63.200 0.133 0.000 0.961 36 S HN 0.314 8.754 8.310 0.217 0.000 0.518 37 G N 3.277 112.186 108.800 0.180 0.000 2.149 37 G HA2 -0.379 nan 3.960 nan 0.000 0.235 37 G HA3 -0.379 nan 3.960 nan 0.000 0.235 37 G C -1.660 173.274 174.900 0.056 0.000 1.018 37 G CA -0.000 45.143 45.100 0.072 0.000 0.728 37 G HN 0.313 8.698 8.290 0.158 0.000 0.508 38 Y N -0.397 119.917 120.300 0.024 0.000 2.509 38 Y HA 0.596 nan 4.550 nan 0.000 0.341 38 Y C -0.485 175.436 175.900 0.036 0.000 1.038 38 Y CA -1.369 56.737 58.100 0.011 0.000 1.089 38 Y CB 2.626 41.076 38.460 -0.015 0.000 1.241 38 Y HN -0.314 8.188 8.280 0.443 0.044 0.468 39 V N -3.963 116.104 119.914 0.254 0.000 3.113 39 V HA 0.735 nan 4.120 nan 0.000 0.316 39 V C -1.673 174.544 176.094 0.205 0.000 1.125 39 V CA -3.007 59.404 62.300 0.185 0.000 1.026 39 V CB 3.348 35.254 31.823 0.138 0.000 1.080 39 V HN 0.998 9.250 8.190 0.309 0.123 0.444 40 G N -2.139 106.759 108.800 0.164 0.000 3.099 40 G HA2 0.307 nan 3.960 nan 0.000 0.151 40 G HA3 0.307 nan 3.960 nan 0.000 0.151 40 G C -0.689 174.238 174.900 0.046 0.000 1.265 40 G CA -0.880 44.264 45.100 0.073 0.000 0.981 40 G HN 0.219 8.606 8.290 0.161 0.000 0.601 41 A N 0.958 123.776 122.820 -0.003 0.000 1.346 41 A HA -0.339 nan 4.320 nan 0.000 0.342 41 A C 0.169 177.532 177.584 -0.369 0.000 1.689 41 A CA 2.134 54.126 52.037 -0.075 0.000 1.090 41 A CB -1.887 17.114 19.000 0.002 0.000 1.472 41 A HN 0.183 8.348 8.150 0.025 0.000 0.721 42 R N 0.741 121.047 120.500 -0.323 0.000 2.696 42 R HA 0.264 nan 4.340 nan 0.000 0.355 42 R C -0.397 175.750 176.300 -0.254 0.000 1.138 42 R CA -2.080 53.739 56.100 -0.469 0.000 1.059 42 R CB 0.807 30.950 30.300 -0.262 0.000 1.380 42 R HN -0.340 7.981 8.270 -0.147 -0.139 0.578 43 c N -0.812 117.662 118.600 -0.210 0.000 2.861 43 c HA -0.390 nan 4.570 nan 0.000 0.218 43 c C 0.751 174.782 174.090 -0.097 0.000 1.428 43 c CA 0.422 56.674 56.329 -0.129 0.000 2.251 43 c CB -3.036 39.374 42.510 -0.166 0.000 1.469 43 c HN 0.849 8.792 8.230 -0.206 0.163 0.408 44 E N 1.093 121.136 120.200 -0.262 0.000 2.276 44 E HA -0.000 nan 4.350 nan 0.000 0.193 44 E C 0.240 176.690 176.600 -0.249 0.000 0.983 44 E CA 1.203 57.373 56.400 -0.384 0.000 0.861 44 E CB 0.789 30.024 29.700 -0.775 0.000 0.817 44 E HN 0.411 8.536 8.360 -0.392 0.000 0.485 45 H N -2.016 117.130 119.070 0.128 0.000 2.569 45 H HA 0.283 nan 4.556 nan 0.000 0.357 45 H C -1.291 174.120 175.328 0.137 0.000 1.153 45 H CA -1.961 54.136 56.048 0.083 0.000 1.193 45 H CB 2.258 32.039 29.762 0.032 0.000 1.602 45 H HN -0.625 7.620 8.280 -0.059 0.000 0.523 46 A N 2.021 124.883 122.820 0.069 0.000 2.351 46 A HA -0.012 nan 4.320 nan 0.000 0.257 46 A C -0.716 176.847 177.584 -0.036 0.000 1.087 46 A CA -1.389 50.556 52.037 -0.154 0.000 0.798 46 A CB 0.631 19.421 19.000 -0.350 0.000 1.033 46 A HN 0.468 8.549 8.150 0.029 0.086 0.488 47 D N 1.746 122.116 120.400 -0.049 0.000 2.383 47 D HA -0.195 nan 4.640 nan 0.000 0.275 47 D C 1.139 177.418 176.300 -0.035 0.000 1.344 47 D CA 1.852 55.845 54.000 -0.012 0.000 0.984 47 D CB 0.009 40.807 40.800 -0.004 0.000 1.104 47 D HN 0.073 8.262 8.370 -0.104 0.118 0.524 48 L N 4.780 125.987 121.223 -0.026 0.000 2.888 48 L HA -0.368 nan 4.340 nan 0.000 0.410 48 L C -0.862 175.982 176.870 -0.044 0.000 0.695 48 L CA 2.324 57.143 54.840 -0.035 0.000 3.192 48 L CB -0.699 41.342 42.059 -0.031 0.000 0.613 48 L HN 0.081 8.302 8.230 -0.015 0.000 0.765 49 L N -0.369 120.822 121.223 -0.054 0.000 2.821 49 L HA 0.029 nan 4.340 nan 0.000 0.239 49 L C -0.124 176.712 176.870 -0.058 0.000 1.391 49 L CA -1.161 53.643 54.840 -0.061 0.000 1.231 49 L CB -2.127 39.884 42.059 -0.079 0.000 1.598 49 L HN -0.330 7.753 8.230 -0.061 0.110 0.428 50 A N 0.000 122.800 122.820 -0.034 0.000 0.000 50 A HA 0.000 nan 4.320 nan 0.000 0.000 50 A CA 0.000 52.044 52.037 0.011 0.000 0.000 50 A CB 0.000 18.979 19.000 -0.035 0.000 0.000 50 A HN 0.000 8.028 8.150 -0.041 0.097 0.000