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 1c94_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGREGVLKKL RAVENELHYN KSLLEEVKDE LQKMRQL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 G N 0.284 109.084 108.800 0.000 0.000 2.833 3 G HA2 0.414 4.375 3.960 0.001 0.000 0.214 3 G HA3 0.414 4.375 3.960 0.001 0.000 0.214 3 G C 0.776 175.676 174.900 0.000 0.000 1.075 3 G CA 0.436 45.536 45.100 0.000 0.000 0.799 3 G HN 0.625 nan 8.290 nan 0.000 0.541 4 R N -0.280 120.220 120.500 0.000 0.000 3.055 4 R HA 0.837 5.177 4.340 0.001 0.000 0.231 4 R C -1.395 174.905 176.300 0.000 0.000 1.443 4 R CA -0.752 55.348 56.100 0.000 0.000 1.063 4 R CB 1.023 31.323 30.300 -0.000 0.000 1.514 4 R HN -0.098 nan 8.270 nan 0.000 0.510 5 E N -1.124 119.076 120.200 0.000 0.000 2.409 5 E HA 0.239 4.589 4.350 0.001 0.000 0.259 5 E C -0.192 176.408 176.600 0.000 0.000 0.932 5 E CA -0.229 56.171 56.400 0.000 0.000 0.809 5 E CB 1.809 31.510 29.700 0.001 0.000 1.341 5 E HN 0.876 nan 8.360 nan 0.000 0.405 6 G N 1.302 110.102 108.800 0.000 0.000 2.623 6 G HA2 -0.092 3.868 3.960 0.001 0.000 0.214 6 G HA3 -0.092 3.868 3.960 0.001 0.000 0.214 6 G C 1.259 176.160 174.900 0.001 0.000 1.138 6 G CA 0.185 45.285 45.100 0.000 0.000 0.794 6 G HN 0.399 nan 8.290 nan 0.000 0.535 7 V N 0.908 120.823 119.914 0.001 0.000 2.295 7 V HA -0.120 4.000 4.120 0.001 0.000 0.246 7 V C 2.841 178.937 176.094 0.003 0.000 1.049 7 V CA 1.294 63.595 62.300 0.002 0.000 1.024 7 V CB -0.361 31.463 31.823 0.002 0.000 0.648 7 V HN 0.342 nan 8.190 nan 0.000 0.447 8 L N -0.139 121.085 121.223 0.002 0.000 2.046 8 L HA -0.228 4.113 4.340 0.001 0.000 0.208 8 L C 2.637 179.508 176.870 0.003 0.000 1.077 8 L CA 2.076 56.918 54.840 0.003 0.000 0.747 8 L CB -0.556 41.504 42.059 0.002 0.000 0.896 8 L HN 0.363 nan 8.230 nan 0.000 0.432 9 K N 0.656 121.057 120.400 0.002 0.000 2.057 9 K HA -0.278 4.042 4.320 0.001 0.000 0.207 9 K C 2.207 178.809 176.600 0.002 0.000 1.049 9 K CA 1.780 58.068 56.287 0.001 0.000 0.931 9 K CB 0.045 32.545 32.500 -0.000 0.000 0.714 9 K HN -0.031 nan 8.250 nan 0.000 0.440 10 K N 1.080 121.481 120.400 0.002 0.000 2.057 10 K HA -0.066 4.254 4.320 0.001 0.000 0.207 10 K C 1.983 178.587 176.600 0.006 0.000 1.049 10 K CA 1.236 57.525 56.287 0.003 0.000 0.931 10 K CB -0.221 32.281 32.500 0.002 0.000 0.714 10 K HN 0.203 nan 8.250 nan 0.000 0.440 11 L N 0.185 121.412 121.223 0.007 0.000 2.201 11 L HA -0.077 4.263 4.340 0.001 0.000 0.212 11 L C 2.735 179.612 176.870 0.012 0.000 1.105 11 L CA 1.012 55.857 54.840 0.010 0.000 0.775 11 L CB -0.264 41.800 42.059 0.008 0.000 0.913 11 L HN 0.256 nan 8.230 nan 0.000 0.440 12 R N -0.068 120.437 120.500 0.009 0.000 2.073 12 R HA -0.108 4.232 4.340 0.001 0.000 0.229 12 R C 2.342 178.650 176.300 0.014 0.000 1.120 12 R CA 1.191 57.297 56.100 0.010 0.000 0.967 12 R CB -0.131 30.172 30.300 0.005 0.000 0.862 12 R HN 0.310 nan 8.270 nan 0.000 0.436 13 A N 0.423 123.250 122.820 0.011 0.000 1.908 13 A HA -0.127 4.194 4.320 0.001 0.000 0.218 13 A C 2.252 179.849 177.584 0.021 0.000 1.181 13 A CA 1.551 53.595 52.037 0.012 0.000 0.627 13 A CB -0.683 18.319 19.000 0.004 0.000 0.818 13 A HN 0.208 nan 8.150 nan 0.000 0.445 14 V N 0.336 120.262 119.914 0.020 0.000 2.255 14 V HA -0.255 3.865 4.120 0.001 0.000 0.247 14 V C 2.768 178.886 176.094 0.041 0.000 1.051 14 V CA 2.387 64.703 62.300 0.026 0.000 1.018 14 V CB -0.612 31.223 31.823 0.020 0.000 0.641 14 V HN 0.705 nan 8.190 nan 0.000 0.445 15 E N 0.342 120.566 120.200 0.040 0.000 2.110 15 E HA -0.227 4.123 4.350 0.001 0.000 0.193 15 E C 2.031 178.680 176.600 0.083 0.000 0.988 15 E CA 1.398 57.831 56.400 0.054 0.000 0.804 15 E CB -0.361 29.361 29.700 0.038 0.000 0.745 15 E HN 0.581 nan 8.360 nan 0.000 0.458 16 N N 1.142 119.884 118.700 0.070 0.000 2.084 16 N HA -0.150 4.591 4.740 0.001 0.000 0.190 16 N C 1.745 177.349 175.510 0.157 0.000 1.030 16 N CA 1.246 54.357 53.050 0.101 0.000 0.849 16 N CB -0.315 38.206 38.487 0.058 0.000 1.012 16 N HN 0.369 nan 8.380 nan 0.000 0.423 17 E N 0.123 120.387 120.200 0.106 0.000 2.118 17 E HA -0.157 4.193 4.350 0.001 0.000 0.195 17 E C 1.709 178.397 176.600 0.147 0.000 0.992 17 E CA 0.535 57.001 56.400 0.111 0.000 0.804 17 E CB -0.067 29.661 29.700 0.046 0.000 0.741 17 E HN 0.109 nan 8.360 nan 0.000 0.458 18 L N 0.407 121.698 121.223 0.114 0.000 2.093 18 L HA -0.156 4.184 4.340 0.001 0.000 0.208 18 L C 2.269 179.195 176.870 0.092 0.000 1.085 18 L CA 1.957 56.852 54.840 0.091 0.000 0.755 18 L CB -0.695 41.407 42.059 0.070 0.000 0.904 18 L HN 0.172 nan 8.230 nan 0.000 0.435 19 H N -2.500 116.608 119.070 0.062 0.000 2.423 19 H HA -0.256 4.300 4.556 0.001 0.000 0.297 19 H C 2.103 177.459 175.328 0.047 0.000 1.075 19 H CA 1.924 57.998 56.048 0.044 0.000 1.342 19 H CB -0.190 29.596 29.762 0.039 0.000 1.395 19 H HN 0.448 nan 8.280 nan 0.000 0.530 20 Y N 0.814 121.131 120.300 0.027 0.000 2.224 20 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 20 Y C 1.972 177.827 175.900 -0.074 0.000 1.146 20 Y CA 2.030 60.123 58.100 -0.012 0.000 1.182 20 Y CB -0.322 38.161 38.460 0.037 0.000 0.983 20 Y HN 0.351 nan 8.280 nan 0.000 0.524 21 N N -0.145 118.576 118.700 0.036 0.000 2.216 21 N HA -0.163 4.577 4.740 0.001 0.000 0.183 21 N C 1.864 177.297 175.510 -0.129 0.000 1.017 21 N CA 0.815 53.858 53.050 -0.013 0.000 0.861 21 N CB -0.163 38.356 38.487 0.055 0.000 0.986 21 N HN 0.302 nan 8.380 nan 0.000 0.428 22 K N 1.282 121.585 120.400 -0.162 0.000 2.032 22 K HA -0.115 4.205 4.320 0.001 0.000 0.209 22 K C 1.835 178.278 176.600 -0.261 0.000 1.048 22 K CA 1.577 57.743 56.287 -0.202 0.000 0.927 22 K CB 0.042 32.407 32.500 -0.225 0.000 0.712 22 K HN 0.009 nan 8.250 nan 0.000 0.441 23 S N 1.180 116.647 115.700 -0.388 0.000 2.383 23 S HA -0.123 4.348 4.470 0.001 0.000 0.227 23 S C 1.752 176.187 174.600 -0.273 0.000 1.026 23 S CA 0.983 58.988 58.200 -0.324 0.000 0.981 23 S CB -0.282 62.708 63.200 -0.351 0.000 0.818 23 S HN 0.275 nan 8.310 nan 0.000 0.472 24 L N 1.410 122.428 121.223 -0.342 0.000 2.141 24 L HA 0.070 4.410 4.340 0.001 0.000 0.209 24 L C 1.955 178.742 176.870 -0.138 0.000 1.094 24 L CA 1.254 55.947 54.840 -0.244 0.000 0.763 24 L CB -0.690 41.210 42.059 -0.265 0.000 0.908 24 L HN 0.201 nan 8.230 nan 0.000 0.437 25 L N -0.546 120.602 121.223 -0.125 0.000 2.093 25 L HA -0.127 4.214 4.340 0.001 0.000 0.208 25 L C 2.486 179.310 176.870 -0.076 0.000 1.085 25 L CA 1.626 56.419 54.840 -0.080 0.000 0.755 25 L CB -0.932 41.085 42.059 -0.070 0.000 0.904 25 L HN 0.343 nan 8.230 nan 0.000 0.435 26 E N -0.526 119.617 120.200 -0.095 0.000 2.106 26 E HA -0.266 4.085 4.350 0.001 0.000 0.192 26 E C 1.938 178.498 176.600 -0.066 0.000 0.984 26 E CA 1.157 57.512 56.400 -0.075 0.000 0.806 26 E CB -0.017 29.633 29.700 -0.083 0.000 0.750 26 E HN 0.676 nan 8.360 nan 0.000 0.458 27 E N 1.097 121.248 120.200 -0.081 0.000 2.072 27 E HA -0.137 4.213 4.350 0.001 0.000 0.191 27 E C 2.150 178.721 176.600 -0.048 0.000 0.985 27 E CA 1.044 57.405 56.400 -0.065 0.000 0.801 27 E CB 0.137 29.790 29.700 -0.078 0.000 0.750 27 E HN -0.028 nan 8.360 nan 0.000 0.452 28 V N 1.598 121.482 119.914 -0.049 0.000 2.237 28 V HA -0.281 3.839 4.120 0.001 0.000 0.245 28 V C 2.612 178.688 176.094 -0.029 0.000 1.046 28 V CA 2.298 64.578 62.300 -0.034 0.000 1.007 28 V CB -0.641 31.163 31.823 -0.031 0.000 0.638 28 V HN 0.314 nan 8.190 nan 0.000 0.445 29 K N -0.296 120.085 120.400 -0.032 0.000 2.074 29 K HA -0.271 4.049 4.320 0.001 0.000 0.209 29 K C 1.846 178.433 176.600 -0.023 0.000 1.048 29 K CA 2.155 58.426 56.287 -0.026 0.000 0.926 29 K CB -0.274 32.209 32.500 -0.028 0.000 0.713 29 K HN 0.503 nan 8.250 nan 0.000 0.444 30 D N 0.533 120.917 120.400 -0.027 0.000 2.117 30 D HA -0.142 4.499 4.640 0.001 0.000 0.197 30 D C 1.656 177.945 176.300 -0.019 0.000 0.987 30 D CA 1.195 55.181 54.000 -0.022 0.000 0.829 30 D CB -0.129 40.656 40.800 -0.025 0.000 0.961 30 D HN 0.383 nan 8.370 nan 0.000 0.460 31 E N 0.006 120.194 120.200 -0.020 0.000 2.204 31 E HA -0.060 4.290 4.350 0.001 0.000 0.194 31 E C 2.186 178.779 176.600 -0.013 0.000 0.989 31 E CA 0.227 56.618 56.400 -0.016 0.000 0.824 31 E CB 0.095 29.786 29.700 -0.016 0.000 0.756 31 E HN 0.266 nan 8.360 nan 0.000 0.477 32 L N 0.460 121.674 121.223 -0.014 0.000 2.127 32 L HA -0.124 4.217 4.340 0.001 0.000 0.203 32 L C 2.047 178.911 176.870 -0.010 0.000 1.080 32 L CA 0.882 55.715 54.840 -0.011 0.000 0.768 32 L CB -0.085 41.967 42.059 -0.012 0.000 0.924 32 L HN 0.095 nan 8.230 nan 0.000 0.444 33 Q N -0.353 119.441 119.800 -0.011 0.000 2.515 33 Q HA -0.162 4.178 4.340 0.001 0.000 0.212 33 Q C 1.495 177.490 176.000 -0.009 0.000 0.970 33 Q CA 0.561 56.359 55.803 -0.010 0.000 0.941 33 Q CB 0.235 28.966 28.738 -0.011 0.000 0.998 33 Q HN 0.400 nan 8.270 nan 0.000 0.518 34 K N 1.319 121.714 120.400 -0.009 0.000 2.102 34 K HA 0.035 4.356 4.320 0.001 0.000 0.208 34 K C 1.435 178.031 176.600 -0.006 0.000 1.027 34 K CA 0.298 56.580 56.287 -0.008 0.000 0.958 34 K CB 0.190 32.685 32.500 -0.009 0.000 0.819 34 K HN 0.175 nan 8.250 nan 0.000 0.453 35 M N 1.957 121.553 119.600 -0.006 0.000 3.224 35 M HA 0.097 4.577 4.480 0.001 0.000 0.188 35 M C 0.201 176.498 176.300 -0.005 0.000 1.319 35 M CA 0.432 55.728 55.300 -0.005 0.000 1.355 35 M CB -0.264 32.333 32.600 -0.005 0.000 1.588 35 M HN -0.022 nan 8.290 nan 0.000 0.426 36 R N 0.556 121.053 120.500 -0.005 0.000 2.939 36 R HA 0.257 4.597 4.340 0.001 0.000 0.254 36 R C 0.861 177.159 176.300 -0.004 0.000 1.123 36 R CA -0.424 55.673 56.100 -0.005 0.000 1.020 36 R CB 0.687 30.984 30.300 -0.005 0.000 1.206 36 R HN 0.512 nan 8.270 nan 0.000 0.491 37 Q N 0.420 120.218 119.800 -0.004 0.000 2.114 37 Q HA -0.249 4.091 4.340 0.001 0.000 0.218 37 Q C -0.139 175.859 176.000 -0.003 0.000 1.064 37 Q CA 2.087 57.889 55.803 -0.003 0.000 0.926 37 Q CB -0.169 28.567 28.738 -0.003 0.000 1.067 37 Q HN 0.516 nan 8.270 nan 0.000 0.439 38 L N 0.000 121.221 121.223 -0.003 0.000 2.949 38 L HA 0.000 4.341 4.340 0.001 0.000 0.249 38 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 38 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 38 L HN 0.000 nan 8.230 nan 0.000 0.502