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 1kgm_5_A DATA FIRST_RESID 1 DATA SEQUENCE EVTcEPGTTF KDKcNTcRcG SDGKSAAcTL KAcPQ 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 E HA 0.000 4.355 4.350 0.008 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 2.831 122.763 119.914 0.031 0.000 2.999 2 V HA -0.090 4.055 4.120 0.041 0.000 0.307 2 V C -0.637 175.450 176.094 -0.011 0.000 1.084 2 V CA 0.455 62.777 62.300 0.037 0.000 1.155 2 V CB 0.397 32.275 31.823 0.092 0.000 0.975 2 V HN -0.255 7.957 8.190 0.037 0.000 0.490 3 T N 5.783 120.294 114.554 -0.071 0.000 3.504 3 T HA 0.229 4.545 4.350 -0.058 0.000 0.286 3 T C -1.262 173.336 174.700 -0.170 0.000 1.530 3 T CA -0.781 61.261 62.100 -0.097 0.000 1.652 3 T CB -0.943 67.868 68.868 -0.095 0.000 0.895 3 T HN 0.109 8.284 8.240 -0.109 0.000 0.674 4 c N 0.668 119.188 118.600 -0.133 0.000 3.307 4 c HA 0.542 4.990 4.570 -0.204 0.000 0.350 4 c C -2.152 171.921 174.090 -0.029 0.000 1.549 4 c CA -3.288 52.947 56.329 -0.157 0.000 1.396 4 c CB 3.149 45.499 42.510 -0.265 0.000 1.970 4 c HN -0.402 7.793 8.230 -0.058 0.000 0.441 5 E N -0.549 119.654 120.200 0.004 0.000 2.231 5 E HA 0.416 4.775 4.350 0.014 0.000 0.277 5 E C -2.060 174.577 176.600 0.061 0.000 0.999 5 E CA -3.663 52.754 56.400 0.027 0.000 0.827 5 E CB 2.111 31.823 29.700 0.021 0.000 1.101 5 E HN 0.220 8.580 8.360 -0.001 0.000 0.393 6 P HA -0.141 4.667 4.420 0.063 -0.350 0.269 6 P C -0.470 176.857 177.300 0.044 0.000 1.263 6 P CA -0.095 63.034 63.100 0.049 0.000 0.813 6 P CB -0.380 31.339 31.700 0.032 0.000 0.868 7 G N 6.600 115.432 108.800 0.052 0.000 2.427 7 G HA2 -0.266 3.713 3.960 0.032 0.000 0.193 7 G HA3 -0.266 3.713 3.960 0.031 0.000 0.193 7 G C -0.871 174.059 174.900 0.050 0.000 1.086 7 G CA 0.255 45.379 45.100 0.040 0.000 0.818 7 G HN 0.115 8.445 8.290 0.066 0.000 0.490 8 T N -1.567 113.034 114.554 0.078 0.000 3.172 8 T HA 0.072 4.462 4.350 0.067 0.000 0.261 8 T C -0.445 174.337 174.700 0.136 0.000 0.854 8 T CA -0.518 61.640 62.100 0.097 0.000 0.848 8 T CB 1.789 70.721 68.868 0.107 0.000 1.267 8 T HN -0.272 8.023 8.240 0.092 0.000 0.581 9 T N 2.343 116.993 114.554 0.159 0.000 0.541 9 T HA -0.458 3.931 4.350 -0.154 -0.131 0.774 9 T C -1.330 173.495 174.700 0.209 0.000 0.992 9 T CA 2.303 64.412 62.100 0.015 0.000 4.077 9 T CB 0.316 69.127 68.868 -0.096 0.000 2.303 9 T HN -0.214 8.163 8.240 0.160 -0.041 0.398 10 F N -4.397 115.553 119.950 -0.000 0.000 3.708 10 F HA 0.190 4.717 4.527 -0.000 0.000 0.323 10 F C -2.984 172.816 175.800 -0.000 0.000 1.006 10 F CA -0.426 57.574 58.000 -0.000 0.000 0.809 10 F CB 0.536 39.536 39.000 -0.000 0.000 1.652 10 F HN -0.439 7.405 8.300 -0.760 0.000 0.461 11 K N -1.009 119.576 120.400 0.309 0.000 2.221 11 K HA 0.172 4.501 4.320 0.015 0.000 0.243 11 K C -1.323 175.444 176.600 0.278 0.000 0.968 11 K CA -0.379 56.001 56.287 0.155 0.000 0.846 11 K CB 2.297 34.861 32.500 0.107 0.000 1.141 11 K HN 0.012 8.518 8.250 0.427 0.000 0.434 12 D N 0.747 121.235 120.400 0.147 0.000 1.924 12 D HA 0.190 4.935 4.640 0.176 0.000 0.371 12 D C -0.516 175.831 176.300 0.078 0.000 1.086 12 D CA 1.147 55.241 54.000 0.156 0.000 0.982 12 D CB 2.018 42.935 40.800 0.196 0.000 1.872 12 D HN 0.169 8.581 8.370 0.070 0.000 0.543 13 K N -1.069 119.359 120.400 0.047 0.000 1.725 13 K HA 0.419 4.757 4.320 0.030 0.000 0.292 13 K C 0.250 176.859 176.600 0.015 0.000 0.876 13 K CA -0.491 55.813 56.287 0.028 0.000 0.564 13 K CB 1.527 34.041 32.500 0.023 0.000 3.053 13 K HN -0.608 7.663 8.250 0.036 0.000 1.082 14 c N -0.978 117.627 118.600 0.007 0.000 2.491 14 c HA -0.026 4.546 4.570 0.004 0.000 0.277 14 c C 0.110 174.196 174.090 -0.007 0.000 1.455 14 c CA 0.114 56.444 56.329 0.001 0.000 1.758 14 c CB -1.452 41.058 42.510 0.001 0.000 1.745 14 c HN 0.257 8.492 8.230 0.008 0.000 0.558 15 N N -1.657 117.035 118.700 -0.013 0.000 3.201 15 N HA 0.323 5.047 4.740 -0.028 0.000 0.344 15 N C -1.605 173.875 175.510 -0.050 0.000 1.465 15 N CA -0.739 52.293 53.050 -0.030 0.000 0.731 15 N CB 2.917 41.385 38.487 -0.032 0.000 1.677 15 N HN -0.628 7.678 8.380 -0.007 0.069 0.631 16 T N 0.591 115.094 114.554 -0.085 0.000 2.927 16 T HA 0.351 4.687 4.350 -0.152 -0.077 0.286 16 T C -2.064 172.489 174.700 -0.246 0.000 1.040 16 T CA -0.548 61.458 62.100 -0.158 0.000 1.010 16 T CB 2.219 71.004 68.868 -0.138 0.000 1.177 16 T HN -0.160 8.033 8.240 -0.077 0.000 0.546 17 c N 1.283 119.593 118.600 -0.482 0.000 2.620 17 c HA 0.474 5.037 4.570 -0.306 -0.177 0.356 17 c C -1.073 172.564 174.090 -0.754 0.000 1.082 17 c CA -0.564 55.438 56.329 -0.545 0.000 1.293 17 c CB 1.684 43.878 42.510 -0.527 0.000 1.836 17 c HN 0.191 8.048 8.230 -0.622 0.000 0.453 18 R N 4.940 125.222 120.500 -0.362 0.000 2.543 18 R HA -0.003 4.192 4.340 -0.242 0.000 0.277 18 R C -1.047 175.199 176.300 -0.090 0.000 1.074 18 R CA -0.151 55.816 56.100 -0.222 0.000 1.076 18 R CB 1.840 32.075 30.300 -0.109 0.000 0.993 18 R HN 0.071 8.193 8.270 -0.247 0.000 0.459 19 c N 4.135 122.776 118.600 0.069 0.000 2.540 19 c HA 0.175 5.029 4.570 0.298 -0.105 0.377 19 c C 1.215 175.364 174.090 0.098 0.000 1.274 19 c CA -0.635 55.822 56.329 0.213 0.000 1.718 19 c CB -0.785 41.900 42.510 0.291 0.000 2.391 19 c HN 0.456 8.826 8.230 0.065 -0.101 0.565 20 G N 6.489 115.335 108.800 0.078 0.000 2.720 20 G HA2 -0.182 3.796 3.960 0.030 0.000 0.237 20 G HA3 -0.182 3.803 3.960 0.041 0.000 0.237 20 G C -0.218 174.707 174.900 0.043 0.000 1.239 20 G CA 0.267 45.394 45.100 0.045 0.000 0.847 20 G HN 1.073 9.286 8.290 0.095 0.134 0.593 21 S N -0.779 114.938 115.700 0.029 0.000 2.603 21 S HA -0.095 4.392 4.470 0.027 0.000 0.229 21 S C 0.508 175.121 174.600 0.023 0.000 0.972 21 S CA 1.726 59.941 58.200 0.025 0.000 0.935 21 S CB 0.221 63.431 63.200 0.017 0.000 0.769 21 S HN 0.301 8.624 8.310 0.023 0.000 0.536 22 D N -1.583 118.831 120.400 0.025 0.000 2.339 22 D HA 0.089 4.739 4.640 0.016 0.000 0.217 22 D C 0.632 176.945 176.300 0.022 0.000 1.050 22 D CA -0.870 53.142 54.000 0.020 0.000 0.856 22 D CB 0.163 40.975 40.800 0.019 0.000 0.922 22 D HN -0.365 7.939 8.370 0.028 0.083 0.518 23 G N 0.427 109.246 108.800 0.030 0.000 3.548 23 G HA2 -0.469 3.613 3.960 0.034 0.000 0.224 23 G HA3 -0.469 3.501 3.960 0.017 0.000 0.224 23 G C 0.551 175.469 174.900 0.030 0.000 1.351 23 G CA 1.342 46.459 45.100 0.028 0.000 0.905 23 G HN -0.194 8.047 8.290 0.036 0.071 0.561 24 K N 4.435 124.849 120.400 0.024 0.000 3.192 24 K HA 0.307 4.880 4.320 0.020 -0.241 0.269 24 K C -1.013 175.610 176.600 0.037 0.000 1.270 24 K CA -1.929 54.372 56.287 0.024 0.000 1.249 24 K CB -1.792 30.716 32.500 0.014 0.000 1.528 24 K HN 0.007 8.191 8.250 0.020 0.077 0.360 25 S N -1.692 114.043 115.700 0.057 0.000 2.565 25 S HA 0.100 4.604 4.470 0.056 0.000 0.274 25 S C -2.498 172.155 174.600 0.089 0.000 1.144 25 S CA 0.132 58.368 58.200 0.060 0.000 0.849 25 S CB 3.376 66.600 63.200 0.040 0.000 1.103 25 S HN -0.343 7.928 8.310 0.068 0.080 0.455 26 A N 0.785 123.652 122.820 0.078 0.000 2.605 26 A HA 0.754 5.338 4.320 0.053 -0.232 0.294 26 A C -2.245 175.344 177.584 0.009 0.000 1.062 26 A CA -0.215 51.861 52.037 0.065 0.000 0.682 26 A CB 4.153 23.252 19.000 0.165 0.000 1.278 26 A HN 0.276 8.462 8.150 0.061 0.000 0.410 27 A N 0.758 123.557 122.820 -0.036 0.000 2.288 27 A HA 0.391 4.697 4.320 -0.024 0.000 0.320 27 A C -1.848 175.687 177.584 -0.082 0.000 1.217 27 A CA -1.259 50.752 52.037 -0.044 0.000 0.840 27 A CB 1.748 20.725 19.000 -0.039 0.000 1.179 27 A HN 0.069 8.186 8.150 -0.055 0.000 0.504 28 c N 4.354 122.917 118.600 -0.063 0.000 2.330 28 c HA 0.695 5.428 4.570 -0.124 -0.237 0.344 28 c C 2.097 176.151 174.090 -0.060 0.000 1.273 28 c CA -0.902 55.380 56.329 -0.078 0.000 1.879 28 c CB 0.984 43.465 42.510 -0.048 0.000 2.376 28 c HN 0.764 8.971 8.230 -0.038 0.000 0.534 29 T N 2.137 116.650 114.554 -0.068 0.000 2.792 29 T HA -0.382 3.940 4.350 -0.046 0.000 0.268 29 T C 0.562 175.242 174.700 -0.033 0.000 1.059 29 T CA 2.075 64.146 62.100 -0.048 0.000 1.136 29 T CB 0.221 69.060 68.868 -0.049 0.000 0.846 29 T HN 0.284 8.470 8.240 -0.090 0.000 0.489 30 L N -2.126 119.078 121.223 -0.031 0.000 3.790 30 L HA -0.383 3.947 4.340 -0.017 0.000 0.602 30 L C -0.560 176.300 176.870 -0.016 0.000 1.172 30 L CA 0.913 55.741 54.840 -0.020 0.000 0.901 30 L CB -1.298 40.751 42.059 -0.017 0.000 1.342 30 L HN 0.052 8.215 8.230 -0.037 0.045 0.820 31 K N 0.756 121.147 120.400 -0.016 0.000 2.262 31 K HA 0.032 4.344 4.320 -0.013 0.000 0.200 31 K C -0.018 176.577 176.600 -0.009 0.000 1.058 31 K CA 0.706 56.985 56.287 -0.013 0.000 0.974 31 K CB 1.576 34.068 32.500 -0.014 0.000 0.910 31 K HN 0.216 8.773 8.250 -0.017 -0.318 0.484 32 A N -4.369 118.446 122.820 -0.008 0.000 3.089 32 A HA 0.063 4.380 4.320 -0.004 0.000 0.137 32 A C -1.407 176.175 177.584 -0.003 0.000 1.386 32 A CA 0.259 52.293 52.037 -0.005 0.000 1.843 32 A CB 0.905 19.903 19.000 -0.004 0.000 1.765 32 A HN -0.481 7.841 8.150 -0.009 -0.177 0.779 33 c N -1.142 117.457 118.600 -0.003 0.000 0.168 33 c HA -0.143 4.427 4.570 0.000 0.000 0.017 33 c C -1.400 172.691 174.090 0.001 0.000 0.171 33 c CA -1.374 54.955 56.329 -0.000 0.000 0.499 33 c CB -1.177 41.334 42.510 0.001 0.000 3.212 33 c HN 0.102 8.330 8.230 -0.004 0.000 1.118 34 P HA 0.005 4.426 4.420 0.002 0.000 0.238 34 P C -1.187 176.115 177.300 0.004 0.000 1.714 34 P CA 0.232 63.333 63.100 0.003 0.000 0.908 34 P CB -0.988 30.714 31.700 0.003 0.000 1.893 35 Q N 0.000 119.802 119.800 0.003 0.000 0.000 35 Q HA 0.000 4.342 4.340 0.004 0.000 0.000 35 Q CA 0.000 55.806 55.803 0.004 0.000 0.000 35 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 35 Q HN 0.000 8.177 8.270 0.002 0.095 0.000