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 1gur_1_A DATA FIRST_RESID 2 DATA SEQUENCE QCVKKDELCI PYYLDCCEPL ECKKVNWWDH KCIG 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 2 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 2 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 2 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 3 C N -1.063 118.239 119.300 0.003 0.000 3.277 3 C HA 0.530 4.994 4.460 0.007 0.000 0.367 3 C C -2.227 172.767 174.990 0.007 0.000 1.949 3 C CA -0.860 58.161 59.018 0.005 0.000 1.428 3 C CB 1.485 29.227 27.740 0.003 0.000 2.409 3 C HN 0.315 8.547 8.230 0.002 0.000 0.460 4 V N 2.007 121.925 119.914 0.007 0.000 2.923 4 V HA 0.134 4.510 4.120 0.009 -0.251 0.261 4 V C -2.045 174.053 176.094 0.007 0.000 1.271 4 V CA 0.544 62.849 62.300 0.008 0.000 0.932 4 V CB 2.531 34.359 31.823 0.009 0.000 1.083 4 V HN 0.106 8.300 8.190 0.007 0.000 0.481 5 K N 3.876 124.281 120.400 0.008 0.000 2.580 5 K HA 0.320 4.644 4.320 0.007 0.000 0.258 5 K C -1.245 175.361 176.600 0.009 0.000 0.936 5 K CA -1.147 55.144 56.287 0.008 0.000 0.852 5 K CB 2.705 35.208 32.500 0.006 0.000 1.329 5 K HN -0.195 8.300 8.250 0.009 -0.240 0.430 6 K N 4.457 124.864 120.400 0.010 0.000 6.490 6 K HA -0.355 3.971 4.320 0.011 0.000 0.811 6 K C -1.308 175.301 176.600 0.014 0.000 2.112 6 K CA 0.985 57.278 56.287 0.011 0.000 1.664 6 K CB -0.270 32.236 32.500 0.009 0.000 2.161 6 K HN 0.911 9.167 8.250 0.009 0.000 0.289 7 D N -2.958 117.452 120.400 0.016 0.000 2.955 7 D HA -0.282 4.371 4.640 0.023 0.000 0.226 7 D C -0.414 175.900 176.300 0.023 0.000 1.178 7 D CA 1.477 55.489 54.000 0.020 0.000 0.808 7 D CB -0.298 40.513 40.800 0.018 0.000 1.099 7 D HN 0.368 8.748 8.370 0.016 0.000 0.421 8 E N -1.953 118.259 120.200 0.021 0.000 3.099 8 E HA 0.073 4.437 4.350 0.023 0.000 0.259 8 E C -1.239 175.377 176.600 0.027 0.000 1.274 8 E CA -0.726 55.686 56.400 0.021 0.000 1.111 8 E CB 2.057 31.765 29.700 0.014 0.000 1.327 8 E HN -0.266 8.055 8.360 0.018 0.050 0.652 9 L N -0.178 121.058 121.223 0.021 0.000 2.294 9 L HA 0.191 4.564 4.340 0.055 0.000 0.283 9 L C -0.447 176.412 176.870 -0.017 0.000 1.015 9 L CA -1.755 53.101 54.840 0.026 0.000 0.831 9 L CB 1.251 43.327 42.059 0.028 0.000 1.217 9 L HN 0.007 8.246 8.230 0.014 0.000 0.420 10 C N 4.328 123.623 119.300 -0.008 0.000 2.608 10 C HA -0.148 4.284 4.460 -0.046 0.000 0.407 10 C C -0.001 174.861 174.990 -0.213 0.000 1.322 10 C CA -0.041 58.939 59.018 -0.064 0.000 1.778 10 C CB -0.809 26.927 27.740 -0.007 0.000 2.654 10 C HN 0.343 8.533 8.230 0.045 0.067 0.622 11 I N -2.579 117.879 120.570 -0.187 0.000 2.598 11 I HA 0.385 4.307 4.170 -0.413 0.000 0.277 11 I C -2.761 173.248 176.117 -0.180 0.000 1.179 11 I CA -2.738 58.426 61.300 -0.226 0.000 1.081 11 I CB 1.303 39.254 38.000 -0.081 0.000 1.272 11 I HN -0.403 7.739 8.210 -0.114 0.000 0.471 12 P HA 0.232 4.568 4.420 -0.141 0.000 0.245 12 P C 0.339 177.498 177.300 -0.235 0.000 1.203 12 P CA 0.308 63.259 63.100 -0.249 0.000 0.792 12 P CB 0.258 31.787 31.700 -0.285 0.000 0.997 13 Y N -0.248 119.886 120.300 -0.277 0.000 1.993 13 Y HA -0.264 4.042 4.550 -0.406 0.000 0.267 13 Y C 0.597 176.246 175.900 -0.418 0.000 1.155 13 Y CA 2.084 59.885 58.100 -0.498 0.000 1.105 13 Y CB -0.049 37.900 38.460 -0.851 0.000 0.960 13 Y HN 0.066 7.991 8.280 -0.533 0.035 0.486 14 Y N -7.845 112.532 120.300 0.128 0.000 2.583 14 Y HA 0.257 4.826 4.550 0.031 0.000 0.303 14 Y C -1.928 173.987 175.900 0.025 0.000 1.108 14 Y CA -1.488 56.642 58.100 0.050 0.000 1.252 14 Y CB -1.343 37.141 38.460 0.040 0.000 1.114 14 Y HN -0.506 7.851 8.280 0.129 0.000 0.594 15 L N 1.700 123.052 121.223 0.215 0.000 3.057 15 L HA 0.247 4.657 4.340 0.116 0.000 0.167 15 L C -0.743 176.163 176.870 0.059 0.000 1.379 15 L CA 0.313 55.232 54.840 0.131 0.000 0.945 15 L CB 1.513 43.654 42.059 0.136 0.000 1.828 15 L HN -0.273 8.040 8.230 0.139 0.000 0.540 16 D N -0.689 119.729 120.400 0.030 0.000 4.874 16 D HA -0.210 4.424 4.640 -0.010 0.000 0.228 16 D C -0.548 175.757 176.300 0.008 0.000 1.423 16 D CA 0.598 54.602 54.000 0.007 0.000 1.130 16 D CB 0.487 41.292 40.800 0.008 0.000 0.564 16 D HN -0.326 8.059 8.370 0.026 0.000 0.272 17 C N 0.961 120.261 119.300 0.001 0.000 2.893 17 C HA -0.232 4.307 4.460 0.006 -0.075 0.388 17 C C 0.783 175.776 174.990 0.005 0.000 1.244 17 C CA -0.498 58.522 59.018 0.003 0.000 1.923 17 C CB 0.065 27.806 27.740 0.001 0.000 2.654 17 C HN 0.099 8.325 8.230 -0.007 0.000 0.717 18 C N 4.161 123.464 119.300 0.005 0.000 2.776 18 C HA -0.147 4.315 4.460 0.005 0.000 0.300 18 C C -1.157 173.835 174.990 0.004 0.000 1.462 18 C CA 1.208 60.229 59.018 0.004 0.000 2.246 18 C CB 0.458 28.200 27.740 0.004 0.000 2.203 18 C HN 0.076 8.309 8.230 0.005 0.000 0.701 19 E N -1.823 118.379 120.200 0.003 0.000 2.256 19 E HA 0.457 5.053 4.350 0.003 -0.244 0.267 19 E C -1.802 174.800 176.600 0.003 0.000 0.892 19 E CA -2.404 53.997 56.400 0.003 0.000 0.775 19 E CB 0.337 30.038 29.700 0.002 0.000 1.207 19 E HN -0.270 8.091 8.360 0.003 0.000 0.420 20 P HA 0.148 4.570 4.420 0.003 0.000 0.254 20 P C -1.588 175.714 177.300 0.003 0.000 1.494 20 P CA -0.521 62.581 63.100 0.003 0.000 0.961 20 P CB 0.557 32.259 31.700 0.003 0.000 1.493 21 L N -0.631 120.594 121.223 0.004 0.000 2.453 21 L HA -0.053 4.365 4.340 0.005 -0.075 0.261 21 L C -0.045 176.827 176.870 0.003 0.000 1.179 21 L CA -0.031 54.812 54.840 0.004 0.000 0.813 21 L CB 1.073 43.135 42.059 0.005 0.000 1.110 21 L HN -0.496 7.636 8.230 0.004 0.101 0.466 22 E N -0.890 119.311 120.200 0.003 0.000 2.504 22 E HA 0.281 4.630 4.350 -0.001 0.000 0.235 22 E C -1.178 175.421 176.600 -0.002 0.000 0.827 22 E CA -1.740 54.660 56.400 0.000 0.000 0.903 22 E CB 3.704 33.404 29.700 0.001 0.000 1.622 22 E HN 0.111 8.474 8.360 0.005 0.000 0.392 23 C N 0.135 119.431 119.300 -0.006 0.000 2.817 23 C HA 0.231 4.688 4.460 -0.005 0.000 0.385 23 C C -2.342 172.642 174.990 -0.011 0.000 1.050 23 C CA -1.044 57.966 59.018 -0.013 0.000 1.245 23 C CB 0.645 28.366 27.740 -0.031 0.000 1.706 23 C HN 0.219 8.445 8.230 -0.007 0.000 0.488 24 K N 6.429 126.835 120.400 0.010 0.000 2.533 24 K HA 0.391 4.713 4.320 0.004 0.000 0.284 24 K C -3.014 173.621 176.600 0.058 0.000 1.025 24 K CA -1.731 54.568 56.287 0.019 0.000 0.900 24 K CB 2.991 35.500 32.500 0.015 0.000 1.519 24 K HN 0.491 8.754 8.250 0.020 0.000 0.432 25 K N 1.486 121.914 120.400 0.047 0.000 2.263 25 K HA 0.171 4.545 4.320 0.090 0.000 0.272 25 K C -0.837 175.774 176.600 0.019 0.000 1.033 25 K CA -1.394 54.916 56.287 0.038 0.000 0.884 25 K CB 0.688 33.179 32.500 -0.014 0.000 1.107 25 K HN 0.124 8.389 8.250 0.025 0.000 0.460 26 V N 4.039 123.963 119.914 0.017 0.000 2.788 26 V HA -0.027 4.111 4.120 0.029 0.000 0.251 26 V C -0.455 175.656 176.094 0.028 0.000 1.068 26 V CA 0.599 62.915 62.300 0.026 0.000 1.090 26 V CB 0.434 32.279 31.823 0.036 0.000 0.710 26 V HN 0.303 8.503 8.190 0.016 0.000 0.467 27 N N -3.909 114.793 118.700 0.004 0.000 3.116 27 N HA 0.073 4.869 4.740 0.094 0.000 0.244 27 N C -0.873 174.662 175.510 0.041 0.000 1.485 27 N CA -0.361 52.727 53.050 0.064 0.000 0.884 27 N CB 2.513 41.060 38.487 0.099 0.000 1.415 27 N HN -0.902 7.440 8.380 -0.063 0.000 0.524 28 W N 1.838 123.114 121.300 -0.040 0.000 2.595 28 W HA -0.070 4.494 4.660 -0.160 0.000 0.257 28 W C -1.091 175.406 176.519 -0.036 0.000 1.267 28 W CA 2.378 59.685 57.345 -0.063 0.000 1.300 28 W CB 0.037 29.510 29.460 0.022 0.000 1.120 28 W HN 0.592 8.980 8.180 0.347 0.000 0.618 29 W N -0.434 120.927 121.300 0.103 0.000 3.067 29 W HA 0.121 4.817 4.660 0.060 0.000 0.417 29 W C -1.656 174.835 176.519 -0.046 0.000 1.029 29 W CA 0.094 57.465 57.345 0.043 0.000 1.992 29 W CB -0.350 29.158 29.460 0.081 0.000 1.122 29 W HN -0.301 8.095 8.180 0.418 0.035 0.681 30 D N -2.113 118.273 120.400 -0.023 0.000 2.583 30 D HA 0.175 4.877 4.640 0.103 0.000 0.248 30 D C -2.241 173.908 176.300 -0.251 0.000 1.209 30 D CA -0.523 53.464 54.000 -0.021 0.000 0.848 30 D CB 3.500 44.331 40.800 0.052 0.000 1.431 30 D HN -0.609 7.462 8.370 -0.156 0.205 0.436 31 H N -2.222 116.866 119.070 0.030 0.000 3.064 31 H HA 0.238 4.785 4.556 -0.015 0.000 0.352 31 H C -1.309 174.023 175.328 0.007 0.000 1.260 31 H CA -0.363 55.682 56.048 -0.004 0.000 1.160 31 H CB 4.113 33.854 29.762 -0.035 0.000 1.879 31 H HN 0.271 8.648 8.280 0.161 0.000 0.544 32 K N 0.575 121.059 120.400 0.139 0.000 2.578 32 K HA 0.489 5.084 4.320 0.067 -0.235 0.269 32 K C -1.669 174.959 176.600 0.046 0.000 0.941 32 K CA -1.022 55.309 56.287 0.074 0.000 0.847 32 K CB 4.533 37.070 32.500 0.061 0.000 1.397 32 K HN -0.081 8.257 8.250 0.147 0.000 0.422 33 C N 2.407 121.725 119.300 0.030 0.000 2.769 33 C HA 0.004 4.602 4.460 0.012 -0.131 0.296 33 C C 0.172 175.173 174.990 0.018 0.000 1.538 33 C CA 1.517 60.546 59.018 0.018 0.000 2.178 33 C CB -0.283 27.465 27.740 0.014 0.000 2.077 33 C HN 0.164 8.335 8.230 0.031 0.078 0.648 34 I N 0.112 120.690 120.570 0.013 0.000 4.313 34 I HA 0.140 4.319 4.170 0.015 0.000 0.257 34 I C -0.995 175.128 176.117 0.010 0.000 0.884 34 I CA -1.158 60.149 61.300 0.012 0.000 2.379 34 I CB 2.767 40.773 38.000 0.009 0.000 1.529 34 I HN -0.072 8.144 8.210 0.010 0.000 0.486 35 G N 0.000 108.805 108.800 0.008 0.000 5.446 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 35 G CA 0.000 45.104 45.100 0.007 0.000 0.502 35 G HN 0.000 8.294 8.290 0.007 0.000 0.925