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 1jxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.336 4.350 -0.023 0.000 0.228 1 T C 0.000 174.657 174.700 -0.071 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 2 T N 6.148 120.637 114.554 -0.107 0.000 2.837 2 T HA 0.707 5.133 4.350 -0.207 -0.200 0.285 2 T C -0.435 174.139 174.700 -0.210 0.000 0.984 2 T CA 0.252 62.215 62.100 -0.228 0.000 1.049 2 T CB 1.549 70.164 68.868 -0.421 0.000 0.947 2 T HN 0.188 8.377 8.240 -0.086 0.000 0.472 3 c N 5.762 124.235 118.600 -0.211 0.000 2.547 3 c HA 0.450 4.972 4.570 -0.079 0.000 0.313 3 c C -1.233 172.834 174.090 -0.039 0.000 1.191 3 c CA -0.738 55.532 56.329 -0.098 0.000 1.474 3 c CB 2.357 44.835 42.510 -0.052 0.000 2.081 3 c HN 0.610 8.699 8.230 -0.235 0.000 0.476 4 c N 2.686 121.306 118.600 0.032 0.000 2.561 4 c HA 0.496 5.137 4.570 0.120 0.000 0.319 4 c C -1.496 172.649 174.090 0.092 0.000 1.198 4 c CA -1.721 54.653 56.329 0.074 0.000 1.665 4 c CB 2.642 45.130 42.510 -0.037 0.000 2.258 4 c HN 0.653 8.803 8.230 0.008 0.085 0.493 5 P HA -0.004 4.322 4.420 -0.396 -0.144 0.225 5 P C -0.907 176.308 177.300 -0.141 0.000 1.156 5 P CA 0.970 63.930 63.100 -0.234 0.000 0.787 5 P CB 0.652 32.164 31.700 -0.314 0.000 0.802 6 S N -5.577 110.084 115.700 -0.065 0.000 2.615 6 S HA 0.186 4.774 4.470 -0.054 -0.150 0.269 6 S C -0.231 174.357 174.600 -0.020 0.000 1.161 6 S CA -1.527 56.645 58.200 -0.047 0.000 0.817 6 S CB 2.974 66.145 63.200 -0.047 0.000 1.131 6 S HN -0.712 7.541 8.310 -0.037 0.035 0.467 7 I N 1.235 121.797 120.570 -0.014 0.000 2.127 7 I HA -0.328 3.844 4.170 0.003 0.000 0.241 7 I C 1.070 177.193 176.117 0.010 0.000 1.075 7 I CA 2.738 64.037 61.300 -0.001 0.000 1.334 7 I CB -0.698 37.301 38.000 -0.001 0.000 1.040 7 I HN 0.642 8.840 8.210 -0.020 0.000 0.405 8 V N -0.227 119.689 119.914 0.003 0.000 2.407 8 V HA -0.448 3.678 4.120 0.010 0.000 0.248 8 V C 1.448 177.554 176.094 0.019 0.000 1.055 8 V CA 4.118 66.424 62.300 0.009 0.000 1.049 8 V CB -0.772 31.049 31.823 -0.002 0.000 0.662 8 V HN -0.328 7.859 8.190 -0.005 0.000 0.455 9 A N -0.205 122.625 122.820 0.017 0.000 1.902 9 A HA -0.360 3.980 4.320 0.034 0.000 0.217 9 A C 1.670 179.308 177.584 0.090 0.000 1.181 9 A CA 3.393 55.454 52.037 0.040 0.000 0.623 9 A CB -0.641 18.377 19.000 0.029 0.000 0.818 9 A HN -0.489 7.653 8.150 0.005 0.011 0.443 10 R N -1.206 119.332 120.500 0.065 0.000 2.081 10 R HA -0.257 4.145 4.340 0.104 0.000 0.235 10 R C 2.150 178.540 176.300 0.151 0.000 1.131 10 R CA 2.463 58.620 56.100 0.096 0.000 0.960 10 R CB -0.389 29.934 30.300 0.039 0.000 0.856 10 R HN -0.341 7.869 8.270 0.037 0.082 0.436 11 S N 0.401 116.157 115.700 0.092 0.000 2.368 11 S HA -0.260 4.260 4.470 0.083 0.000 0.225 11 S C 2.437 177.091 174.600 0.091 0.000 1.030 11 S CA 3.917 62.165 58.200 0.080 0.000 0.999 11 S CB -0.737 62.491 63.200 0.046 0.000 0.844 11 S HN 0.184 8.533 8.310 0.065 0.000 0.459 12 N N 1.682 120.434 118.700 0.086 0.000 2.354 12 N HA -0.147 4.623 4.740 0.050 0.000 0.179 12 N C 1.595 177.177 175.510 0.120 0.000 1.021 12 N CA 2.201 55.293 53.050 0.070 0.000 0.887 12 N CB -0.580 37.914 38.487 0.012 0.000 0.974 12 N HN -0.013 8.413 8.380 0.075 0.000 0.437 13 F N 3.433 123.400 119.950 0.028 0.000 2.102 13 F HA -0.420 4.145 4.527 0.063 0.000 0.298 13 F C 0.865 176.691 175.800 0.043 0.000 1.105 13 F CA 3.942 61.969 58.000 0.046 0.000 1.239 13 F CB 0.331 39.353 39.000 0.038 0.000 0.991 13 F HN 0.308 8.792 8.300 0.306 0.000 0.474 14 N N -1.310 117.490 118.700 0.166 0.000 2.166 14 N HA -0.292 4.465 4.740 0.028 0.000 0.186 14 N C 2.326 177.817 175.510 -0.032 0.000 1.019 14 N CA 3.157 56.240 53.050 0.055 0.000 0.856 14 N CB -0.545 38.013 38.487 0.119 0.000 0.993 14 N HN -0.054 8.505 8.380 0.298 0.000 0.426 15 V N 0.384 120.295 119.914 -0.004 0.000 2.358 15 V HA -0.357 3.755 4.120 -0.012 0.000 0.246 15 V C 2.197 178.262 176.094 -0.049 0.000 1.047 15 V CA 4.346 66.639 62.300 -0.012 0.000 1.035 15 V CB -0.148 31.686 31.823 0.018 0.000 0.658 15 V HN -0.499 7.689 8.190 0.028 0.019 0.452 16 c N 0.756 119.316 118.600 -0.068 0.000 2.403 16 c HA -0.416 4.122 4.570 -0.052 0.000 0.277 16 c C 1.508 175.484 174.090 -0.190 0.000 1.248 16 c CA 2.629 58.895 56.329 -0.105 0.000 1.762 16 c CB -2.017 40.446 42.510 -0.079 0.000 2.014 16 c HN -0.197 8.001 8.230 -0.053 0.000 0.486 17 R N -2.335 117.995 120.500 -0.284 0.000 2.189 17 R HA -0.152 4.034 4.340 -0.257 0.000 0.218 17 R C 3.020 179.244 176.300 -0.126 0.000 1.074 17 R CA 1.229 57.178 56.100 -0.252 0.000 0.991 17 R CB -0.918 29.192 30.300 -0.316 0.000 0.883 17 R HN -0.258 7.799 8.270 -0.337 0.011 0.457 18 L N 0.633 121.802 121.223 -0.090 0.000 2.043 18 L HA -0.238 4.076 4.340 -0.044 0.000 0.212 18 L C -0.323 176.519 176.870 -0.047 0.000 1.075 18 L CA 3.437 58.246 54.840 -0.052 0.000 0.752 18 L CB -2.234 39.804 42.059 -0.034 0.000 0.891 18 L HN -0.578 7.465 8.230 -0.095 0.130 0.432 19 P HA -0.018 4.381 4.420 -0.036 0.000 0.241 19 P C -0.320 176.952 177.300 -0.047 0.000 1.191 19 P CA 0.138 63.211 63.100 -0.045 0.000 0.771 19 P CB 0.451 32.123 31.700 -0.047 0.000 0.929 20 G N -1.133 107.632 108.800 -0.058 0.000 2.163 20 G HA2 -0.307 3.623 3.960 -0.051 0.000 0.213 20 G HA3 -0.307 3.629 3.960 -0.040 0.000 0.213 20 G C -0.338 174.525 174.900 -0.061 0.000 0.991 20 G CA -0.379 44.689 45.100 -0.052 0.000 0.653 20 G HN -0.099 7.953 8.290 -0.070 0.195 0.518 21 T N 4.879 119.384 114.554 -0.083 0.000 2.923 21 T HA -0.132 4.176 4.350 -0.069 0.000 0.304 21 T C -1.244 173.408 174.700 -0.079 0.000 1.044 21 T CA 0.986 63.035 62.100 -0.086 0.000 1.141 21 T CB -0.352 68.447 68.868 -0.115 0.000 1.023 21 T HN -0.414 7.773 8.240 -0.088 0.000 0.533 22 P HA -0.020 4.392 4.420 -0.013 0.000 0.265 22 P C 0.518 177.813 177.300 -0.008 0.000 1.187 22 P CA 0.327 63.416 63.100 -0.019 0.000 0.766 22 P CB 0.537 32.234 31.700 -0.006 0.000 0.820 23 E N 3.150 123.375 120.200 0.043 0.000 2.130 23 E HA -0.475 3.957 4.350 0.136 0.000 0.196 23 E C 1.521 178.227 176.600 0.177 0.000 0.998 23 E CA 4.116 60.610 56.400 0.157 0.000 0.806 23 E CB -0.324 29.519 29.700 0.237 0.000 0.738 23 E HN 0.584 8.971 8.360 0.045 0.000 0.459 24 A N -0.879 122.000 122.820 0.098 0.000 1.930 24 A HA -0.201 4.177 4.320 0.096 0.000 0.217 24 A C 2.134 179.767 177.584 0.082 0.000 1.175 24 A CA 2.904 54.991 52.037 0.083 0.000 0.627 24 A CB -0.788 18.240 19.000 0.047 0.000 0.815 24 A HN -0.580 7.606 8.150 0.074 0.008 0.443 25 L N -2.298 118.957 121.223 0.053 0.000 2.072 25 L HA -0.258 4.109 4.340 0.045 0.000 0.205 25 L C 2.418 179.334 176.870 0.078 0.000 1.079 25 L CA 2.684 57.548 54.840 0.040 0.000 0.752 25 L CB -0.249 41.804 42.059 -0.010 0.000 0.906 25 L HN -0.533 7.696 8.230 0.039 0.025 0.436 26 c N -1.960 116.676 118.600 0.061 0.000 2.419 26 c HA -0.241 4.391 4.570 0.102 0.000 0.281 26 c C 2.382 176.660 174.090 0.314 0.000 1.336 26 c CA 2.925 59.309 56.329 0.090 0.000 1.770 26 c CB -2.561 39.763 42.510 -0.309 0.000 1.929 26 c HN -0.257 7.995 8.230 0.036 0.000 0.509 27 A N 0.551 123.568 122.820 0.329 0.000 1.858 27 A HA -0.241 4.262 4.320 0.304 0.000 0.216 27 A C 1.678 179.368 177.584 0.177 0.000 1.190 27 A CA 3.354 55.547 52.037 0.260 0.000 0.617 27 A CB -0.470 18.628 19.000 0.164 0.000 0.827 27 A HN 0.285 8.468 8.150 0.279 0.134 0.443 28 T N -1.380 113.259 114.554 0.142 0.000 2.915 28 T HA -0.295 4.116 4.350 0.102 0.000 0.269 28 T C 1.216 176.013 174.700 0.162 0.000 1.071 28 T CA 3.007 65.179 62.100 0.121 0.000 1.132 28 T CB -0.258 68.663 68.868 0.088 0.000 0.878 28 T HN -0.541 7.781 8.240 0.137 0.000 0.479 29 Y N 2.511 122.853 120.300 0.070 0.000 2.293 29 Y HA -0.160 4.416 4.550 0.043 0.000 0.291 29 Y C 1.107 177.052 175.900 0.074 0.000 1.137 29 Y CA 1.945 60.079 58.100 0.057 0.000 1.202 29 Y CB 0.568 39.050 38.460 0.038 0.000 0.990 29 Y HN -0.211 8.196 8.280 0.246 0.021 0.537 30 T N -4.880 109.743 114.554 0.114 0.000 3.039 30 T HA -0.006 4.305 4.350 -0.066 0.000 0.250 30 T C 1.641 176.381 174.700 0.067 0.000 1.052 30 T CA 0.813 62.949 62.100 0.060 0.000 1.125 30 T CB 2.606 71.564 68.868 0.149 0.000 0.908 30 T HN -0.488 7.871 8.240 0.198 0.000 0.473 31 G N 2.132 110.995 108.800 0.104 0.000 2.175 31 G HA2 -0.353 3.680 3.960 0.121 0.000 0.244 31 G HA3 -0.353 3.669 3.960 0.103 0.000 0.244 31 G C 0.359 175.364 174.900 0.175 0.000 0.982 31 G CA 0.060 45.233 45.100 0.122 0.000 0.641 31 G HN -0.151 8.213 8.290 0.123 0.000 0.527 32 c N 0.057 118.734 118.600 0.128 0.000 2.705 32 c HA 0.068 4.799 4.570 0.108 -0.096 0.365 32 c C -0.223 173.855 174.090 -0.020 0.000 1.353 32 c CA 1.806 58.162 56.329 0.046 0.000 2.339 32 c CB 0.517 42.945 42.510 -0.137 0.000 2.576 32 c HN -0.510 7.745 8.230 0.142 0.060 0.716 33 I N -5.353 115.124 120.570 -0.156 0.000 2.969 33 I HA 0.597 4.687 4.170 -0.135 0.000 0.307 33 I C -2.001 174.006 176.117 -0.183 0.000 1.149 33 I CA -2.075 59.099 61.300 -0.211 0.000 1.008 33 I CB 3.515 41.248 38.000 -0.445 0.000 1.232 33 I HN 0.680 8.779 8.210 -0.185 0.000 0.435 34 I N 2.402 122.898 120.570 -0.122 0.000 2.378 34 I HA 0.796 5.096 4.170 -0.095 -0.187 0.291 34 I C -0.066 175.996 176.117 -0.091 0.000 0.992 34 I CA -2.018 59.231 61.300 -0.084 0.000 1.154 34 I CB 0.992 38.978 38.000 -0.024 0.000 1.315 34 I HN 0.131 8.280 8.210 -0.102 0.000 0.448 35 I N 3.946 124.465 120.570 -0.084 0.000 2.892 35 I HA 0.575 4.703 4.170 -0.071 0.000 0.306 35 I C -1.464 174.627 176.117 -0.045 0.000 1.078 35 I CA -3.835 57.422 61.300 -0.072 0.000 1.032 35 I CB 1.555 39.504 38.000 -0.084 0.000 1.229 35 I HN 0.458 8.622 8.210 -0.077 0.000 0.435 36 P HA 0.015 4.423 4.420 -0.019 0.000 0.224 36 P C -0.328 176.960 177.300 -0.020 0.000 1.157 36 P CA 0.660 63.746 63.100 -0.022 0.000 0.799 36 P CB 0.329 32.018 31.700 -0.019 0.000 0.809 37 G N -0.504 108.282 108.800 -0.024 0.000 2.535 37 G HA2 -0.024 3.927 3.960 -0.015 0.000 0.282 37 G HA3 -0.024 3.925 3.960 -0.019 0.000 0.282 37 G C -1.128 173.760 174.900 -0.021 0.000 1.350 37 G CA -1.239 43.850 45.100 -0.019 0.000 1.039 37 G HN -0.595 7.678 8.290 -0.029 0.000 0.509 38 A N -3.286 119.524 122.820 -0.016 0.000 2.469 38 A HA 0.261 4.571 4.320 -0.018 0.000 0.245 38 A C -0.875 176.701 177.584 -0.014 0.000 1.221 38 A CA 0.289 52.317 52.037 -0.015 0.000 0.946 38 A CB 1.304 20.299 19.000 -0.009 0.000 1.049 38 A HN 0.134 8.275 8.150 -0.014 0.000 0.529 39 T N 0.284 114.830 114.554 -0.014 0.000 2.937 39 T HA 0.179 4.526 4.350 -0.006 0.000 0.297 39 T C -0.689 174.006 174.700 -0.009 0.000 0.991 39 T CA -0.629 61.465 62.100 -0.009 0.000 0.990 39 T CB 1.668 70.532 68.868 -0.005 0.000 0.991 39 T HN -0.539 7.691 8.240 -0.016 0.000 0.440 40 c N 7.401 125.998 118.600 -0.005 0.000 2.662 40 c HA 0.082 4.648 4.570 -0.008 0.000 0.420 40 c C -1.109 173.000 174.090 0.031 0.000 1.314 40 c CA -1.632 54.701 56.329 0.007 0.000 1.963 40 c CB -1.479 41.040 42.510 0.014 0.000 2.686 40 c HN 0.333 8.560 8.230 -0.006 0.000 0.609 41 P HA 0.116 4.563 4.420 0.045 0.000 0.276 41 P C 0.330 177.677 177.300 0.080 0.000 1.261 41 P CA -0.682 62.461 63.100 0.072 0.000 0.800 41 P CB 1.101 32.859 31.700 0.097 0.000 1.066 42 G N -0.825 108.003 108.800 0.048 0.000 2.448 42 G HA2 -0.292 3.676 3.960 0.014 0.000 0.219 42 G HA3 -0.292 3.674 3.960 0.011 0.000 0.219 42 G C 0.182 175.079 174.900 -0.004 0.000 1.127 42 G CA 1.670 46.781 45.100 0.019 0.000 0.766 42 G HN 0.344 8.658 8.290 0.040 0.000 0.552 43 D N -3.420 116.983 120.400 0.005 0.000 2.340 43 D HA -0.153 4.402 4.640 -0.142 0.000 0.220 43 D C -1.050 175.038 176.300 -0.354 0.000 1.039 43 D CA 0.004 53.916 54.000 -0.147 0.000 0.866 43 D CB -0.943 39.822 40.800 -0.058 0.000 0.913 43 D HN 0.045 8.400 8.370 0.068 0.056 0.523 44 Y N -1.550 118.733 120.300 -0.029 0.000 2.473 44 Y HA 0.183 4.808 4.550 -0.041 -0.100 0.345 44 Y C -1.074 174.800 175.900 -0.044 0.000 0.932 44 Y CA -0.930 57.146 58.100 -0.040 0.000 1.124 44 Y CB -0.085 38.346 38.460 -0.048 0.000 1.162 44 Y HN -0.486 7.685 8.280 0.125 0.184 0.629 45 A N -0.537 122.297 122.820 0.024 0.000 2.218 45 A HA 0.025 4.360 4.320 0.025 0.000 0.209 45 A C -0.332 177.253 177.584 0.003 0.000 1.168 45 A CA 0.416 52.460 52.037 0.012 0.000 0.804 45 A CB 0.636 19.629 19.000 -0.011 0.000 0.834 45 A HN 0.196 8.325 8.150 -0.035 0.000 0.482 46 N N 0.000 118.699 118.700 -0.001 0.000 1.763 46 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 46 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 46 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 46 N HN 0.000 8.331 8.380 0.001 0.050 0.667