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 1dl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIcTGADRPc AACCPccPGT ScKAESNGVS YcRKDEP 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 I N 0.001 120.571 120.570 -0.000 0.000 2.754 2 I HA 0.157 4.328 4.170 0.001 0.000 0.285 2 I C -0.663 175.454 176.117 0.001 0.000 1.166 2 I CA -0.236 61.064 61.300 0.001 0.000 1.417 2 I CB 0.954 38.955 38.000 0.001 0.000 1.382 2 I HN 0.113 8.323 8.210 -0.000 0.000 0.588 3 c N 5.052 123.653 118.600 0.002 0.000 2.871 3 c HA 0.386 4.957 4.570 0.000 0.000 0.351 3 c C -0.289 173.803 174.090 0.004 0.000 1.338 3 c CA -2.678 53.652 56.329 0.002 0.000 1.686 3 c CB 2.941 45.453 42.510 0.004 0.000 2.135 3 c HN 0.083 8.314 8.230 0.003 0.000 0.476 4 T N 2.001 116.558 114.554 0.005 0.000 2.739 4 T HA -0.005 4.350 4.350 0.007 0.000 0.246 4 T C -0.179 174.530 174.700 0.015 0.000 1.058 4 T CA 2.396 64.501 62.100 0.009 0.000 1.184 4 T CB 0.629 69.501 68.868 0.007 0.000 0.887 4 T HN 0.297 8.540 8.240 0.004 0.000 0.408 5 G N -0.925 107.886 108.800 0.019 0.000 2.435 5 G HA2 -0.137 3.833 3.960 0.017 0.000 0.603 5 G HA3 -0.137 3.835 3.960 0.021 0.000 0.603 5 G C -2.663 172.255 174.900 0.031 0.000 1.496 5 G CA -1.048 44.065 45.100 0.022 0.000 0.896 5 G HN -0.446 7.855 8.290 0.018 0.000 0.657 6 A N 1.782 124.618 122.820 0.027 0.000 2.521 6 A HA -0.271 4.072 4.320 0.038 0.000 0.237 6 A C 0.175 177.783 177.584 0.039 0.000 1.087 6 A CA 1.188 53.244 52.037 0.032 0.000 0.777 6 A CB 0.084 19.097 19.000 0.022 0.000 1.035 6 A HN 0.139 8.302 8.150 0.021 0.000 0.510 7 D N -4.567 115.859 120.400 0.043 0.000 2.955 7 D HA -0.469 4.186 4.640 0.026 0.000 0.226 7 D C -1.060 175.280 176.300 0.067 0.000 1.178 7 D CA 1.770 55.792 54.000 0.036 0.000 0.808 7 D CB -0.959 39.848 40.800 0.012 0.000 1.099 7 D HN 0.091 8.487 8.370 0.043 0.000 0.421 8 R N -2.954 117.612 120.500 0.111 0.000 2.837 8 R HA 0.560 4.992 4.340 0.153 0.000 0.271 8 R C -2.712 173.726 176.300 0.230 0.000 0.993 8 R CA -2.751 53.436 56.100 0.146 0.000 0.931 8 R CB 3.317 33.665 30.300 0.079 0.000 1.206 8 R HN -0.667 7.622 8.270 0.104 0.044 0.474 9 P HA 0.230 4.638 4.420 -0.232 -0.127 0.282 9 P C -0.441 176.804 177.300 -0.092 0.000 1.274 9 P CA -0.785 62.299 63.100 -0.027 0.000 0.770 9 P CB -0.022 31.643 31.700 -0.059 0.000 0.867 10 c N 4.198 122.710 118.600 -0.147 0.000 2.865 10 c HA -0.214 4.330 4.570 -0.045 0.000 0.365 10 c C 0.766 174.803 174.090 -0.087 0.000 1.330 10 c CA 1.273 57.548 56.329 -0.089 0.000 2.106 10 c CB 0.128 42.582 42.510 -0.093 0.000 2.590 10 c HN 0.185 8.278 8.230 -0.228 0.000 0.754 11 A N 0.347 123.133 122.820 -0.056 0.000 2.469 11 A HA 0.320 4.606 4.320 -0.057 0.000 0.299 11 A C -0.678 176.882 177.584 -0.041 0.000 1.098 11 A CA -0.833 51.176 52.037 -0.047 0.000 0.737 11 A CB 1.533 20.516 19.000 -0.029 0.000 1.312 11 A HN 0.071 8.195 8.150 -0.044 0.000 0.414 12 A N 0.614 123.412 122.820 -0.036 0.000 1.842 12 A HA -0.254 4.046 4.320 -0.033 0.000 0.217 12 A C 1.114 178.685 177.584 -0.022 0.000 1.206 12 A CA 2.551 54.570 52.037 -0.029 0.000 0.630 12 A CB -0.996 17.990 19.000 -0.024 0.000 0.839 12 A HN 0.477 8.606 8.150 -0.036 0.000 0.447 13 C N -4.056 115.233 119.300 -0.018 0.000 2.398 13 C HA -0.133 4.320 4.460 -0.012 0.000 0.276 13 C C 0.356 175.338 174.990 -0.014 0.000 1.222 13 C CA 0.141 59.151 59.018 -0.014 0.000 1.746 13 C CB -0.686 27.047 27.740 -0.011 0.000 2.039 13 C HN 0.175 8.394 8.230 -0.018 0.000 0.470 14 C N 2.765 122.056 119.300 -0.016 0.000 2.455 14 C HA 0.361 4.816 4.460 -0.009 0.000 0.320 14 C C -2.327 172.655 174.990 -0.013 0.000 1.226 14 C CA -2.416 56.595 59.018 -0.012 0.000 1.569 14 C CB 1.496 29.230 27.740 -0.010 0.000 2.200 14 C HN -0.451 7.620 8.230 -0.019 0.147 0.491 15 P HA 0.211 4.625 4.420 -0.010 0.000 0.281 15 P C -0.489 176.810 177.300 -0.003 0.000 1.281 15 P CA -0.922 62.174 63.100 -0.007 0.000 0.811 15 P CB 1.231 32.928 31.700 -0.004 0.000 1.154 16 c N -1.979 116.621 118.600 0.000 0.000 2.649 16 c HA -0.018 4.556 4.570 0.007 0.000 0.377 16 c C 1.133 175.227 174.090 0.006 0.000 1.321 16 c CA 0.498 56.831 56.329 0.006 0.000 2.368 16 c CB -0.304 42.214 42.510 0.012 0.000 2.597 16 c HN 0.100 8.330 8.230 -0.000 0.000 0.678 17 c N 2.358 120.963 118.600 0.009 0.000 2.801 17 c HA -0.008 4.566 4.570 0.005 0.000 0.376 17 c C -1.137 172.957 174.090 0.007 0.000 1.323 17 c CA -0.624 55.709 56.329 0.007 0.000 2.170 17 c CB -0.982 41.533 42.510 0.009 0.000 2.650 17 c HN 0.362 8.599 8.230 0.011 0.000 0.736 18 P HA -0.200 4.223 4.420 0.004 0.000 0.269 18 P C -0.328 176.975 177.300 0.006 0.000 1.263 18 P CA 1.166 64.269 63.100 0.005 0.000 0.813 18 P CB -1.223 30.479 31.700 0.004 0.000 0.868 19 G N 4.908 113.712 108.800 0.006 0.000 2.699 19 G HA2 -0.194 3.770 3.960 0.006 0.000 0.198 19 G HA3 -0.194 3.770 3.960 0.007 0.000 0.198 19 G C -1.315 173.590 174.900 0.009 0.000 1.033 19 G CA 0.064 45.169 45.100 0.007 0.000 0.728 19 G HN 0.334 8.628 8.290 0.006 0.000 0.484 20 T N 0.043 114.603 114.554 0.011 0.000 2.934 20 T HA 0.347 4.811 4.350 0.015 -0.106 0.283 20 T C -0.906 173.802 174.700 0.014 0.000 1.005 20 T CA -1.491 60.617 62.100 0.014 0.000 1.041 20 T CB 2.100 70.979 68.868 0.018 0.000 1.042 20 T HN -0.620 7.561 8.240 0.010 0.065 0.505 21 S N 1.169 116.879 115.700 0.018 0.000 2.548 21 S HA 0.348 4.824 4.470 0.011 0.000 0.286 21 S C -1.106 173.506 174.600 0.020 0.000 1.098 21 S CA -1.184 57.025 58.200 0.015 0.000 0.930 21 S CB 3.509 66.717 63.200 0.013 0.000 1.070 21 S HN -0.301 8.022 8.310 0.021 0.000 0.480 22 c N 3.437 122.045 118.600 0.013 0.000 2.514 22 c HA 0.007 4.590 4.570 0.021 0.000 0.392 22 c C -0.254 173.846 174.090 0.016 0.000 1.294 22 c CA -0.269 56.067 56.329 0.012 0.000 1.957 22 c CB -1.118 41.388 42.510 -0.006 0.000 2.541 22 c HN 0.586 8.821 8.230 0.008 0.000 0.569 23 K N 6.816 127.234 120.400 0.029 0.000 2.565 23 K HA 0.362 4.695 4.320 0.021 0.000 0.249 23 K C -1.671 174.956 176.600 0.045 0.000 0.958 23 K CA -1.225 55.082 56.287 0.034 0.000 0.806 23 K CB 2.343 34.868 32.500 0.042 0.000 1.194 23 K HN -0.078 8.197 8.250 0.042 0.000 0.434 24 A N 4.641 127.477 122.820 0.026 0.000 2.346 24 A HA -0.094 4.238 4.320 0.019 0.000 0.252 24 A C -0.340 177.279 177.584 0.059 0.000 1.089 24 A CA -0.137 51.917 52.037 0.029 0.000 0.797 24 A CB 0.421 19.426 19.000 0.007 0.000 1.047 24 A HN 0.427 8.587 8.150 0.016 0.000 0.494 25 E N -1.015 119.231 120.200 0.076 0.000 2.428 25 E HA 0.251 4.637 4.350 0.061 0.000 0.259 25 E C 1.415 178.048 176.600 0.055 0.000 0.930 25 E CA -1.277 55.170 56.400 0.078 0.000 0.823 25 E CB 2.583 32.356 29.700 0.123 0.000 1.403 25 E HN -0.191 8.212 8.360 0.072 0.000 0.415 26 S N 0.692 116.419 115.700 0.045 0.000 2.406 26 S HA -0.169 4.317 4.470 0.026 0.000 0.228 26 S C 0.591 175.214 174.600 0.037 0.000 1.020 26 S CA 2.398 60.617 58.200 0.032 0.000 0.965 26 S CB 0.053 63.267 63.200 0.023 0.000 0.798 26 S HN 0.603 8.939 8.310 0.044 0.000 0.488 27 N N -1.976 116.755 118.700 0.052 0.000 2.430 27 N HA -0.146 4.618 4.740 0.041 0.000 0.186 27 N C 0.722 176.264 175.510 0.053 0.000 1.032 27 N CA 0.161 53.245 53.050 0.056 0.000 0.893 27 N CB -0.182 38.354 38.487 0.082 0.000 0.957 27 N HN -0.169 8.230 8.380 0.060 0.017 0.442 28 G N -1.860 106.970 108.800 0.050 0.000 2.238 28 G HA2 -0.376 3.595 3.960 0.018 0.000 0.217 28 G HA3 -0.376 3.598 3.960 0.022 0.000 0.217 28 G C -0.925 173.983 174.900 0.013 0.000 0.996 28 G CA -0.167 44.949 45.100 0.027 0.000 0.632 28 G HN -0.455 7.706 8.290 0.057 0.163 0.503 29 V N 1.926 121.867 119.914 0.045 0.000 2.617 29 V HA 0.110 4.161 4.120 -0.116 0.000 0.298 29 V C -1.176 174.851 176.094 -0.112 0.000 1.048 29 V CA -1.164 61.102 62.300 -0.057 0.000 0.964 29 V CB 1.551 33.375 31.823 0.002 0.000 1.004 29 V HN -0.076 8.415 8.190 0.102 -0.241 0.466 30 S N 2.765 118.256 115.700 -0.348 0.000 2.501 30 S HA 0.368 4.925 4.470 -0.014 -0.096 0.301 30 S C -1.127 173.138 174.600 -0.559 0.000 1.096 30 S CA -0.386 57.669 58.200 -0.242 0.000 1.063 30 S CB 2.162 65.282 63.200 -0.134 0.000 1.042 30 S HN 0.083 8.157 8.310 -0.392 0.000 0.494 31 Y N 0.878 121.178 120.300 -0.000 0.000 2.581 31 Y HA 0.285 4.986 4.550 -0.000 -0.150 0.345 31 Y C -0.542 175.358 175.900 -0.000 0.000 1.036 31 Y CA -0.707 57.393 58.100 -0.000 0.000 1.042 31 Y CB 4.028 42.487 38.460 -0.000 0.000 1.289 31 Y HN -0.161 8.241 8.280 0.204 0.000 0.471 32 c N -0.053 118.639 118.600 0.153 0.000 2.520 32 c HA 0.403 5.210 4.570 0.064 -0.198 0.376 32 c C -0.078 174.063 174.090 0.084 0.000 1.268 32 c CA -0.558 55.822 56.329 0.085 0.000 2.414 32 c CB -0.031 42.512 42.510 0.055 0.000 2.521 32 c HN 0.972 9.184 8.230 0.169 0.119 0.618 33 R N 0.400 120.932 120.500 0.054 0.000 2.515 33 R HA 0.176 4.538 4.340 0.036 0.000 0.278 33 R C -1.559 174.757 176.300 0.025 0.000 1.107 33 R CA -1.474 54.649 56.100 0.038 0.000 0.945 33 R CB 4.300 34.622 30.300 0.037 0.000 1.219 33 R HN 0.060 8.357 8.270 0.045 0.000 0.434 34 K N 4.129 124.541 120.400 0.019 0.000 2.469 34 K HA -0.293 4.036 4.320 0.014 0.000 0.274 34 K C -0.621 175.986 176.600 0.012 0.000 0.983 34 K CA 0.340 56.635 56.287 0.014 0.000 0.974 34 K CB -0.077 32.429 32.500 0.010 0.000 0.913 34 K HN 0.249 8.510 8.250 0.018 0.000 0.493 35 D N 3.441 123.847 120.400 0.010 0.000 2.364 35 D HA -0.152 4.493 4.640 0.010 0.000 0.236 35 D C -0.183 176.121 176.300 0.007 0.000 1.221 35 D CA 0.891 54.896 54.000 0.009 0.000 0.891 35 D CB 0.568 41.372 40.800 0.007 0.000 1.190 35 D HN -0.107 8.268 8.370 0.010 0.000 0.449 36 E N -0.041 120.162 120.200 0.006 0.000 2.281 36 E HA 0.382 4.734 4.350 0.004 0.000 0.262 36 E C -1.743 174.860 176.600 0.004 0.000 0.933 36 E CA -1.579 54.824 56.400 0.004 0.000 0.809 36 E CB 0.907 30.610 29.700 0.004 0.000 1.242 36 E HN 0.256 8.620 8.360 0.006 0.000 0.418 37 P HA 0.000 4.421 4.420 0.002 0.000 0.216 37 P CA 0.000 63.101 63.100 0.002 0.000 0.800 37 P CB 0.000 31.701 31.700 0.002 0.000 0.726