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 3c5t_1_B DATA FIRST_RESID 9 DATA SEQUENCE DLSKQMEEEA VRLFIEWLKN GGPSS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.300 176.300 -0.000 0.000 2.045 9 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 9 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 10 L N 1.542 122.765 121.223 -0.001 0.000 2.017 10 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 10 L C 2.236 179.106 176.870 -0.001 0.000 1.073 10 L CA 2.203 57.043 54.840 -0.000 0.000 0.745 10 L CB -0.253 41.805 42.059 -0.001 0.000 0.894 10 L HN 0.367 nan 8.230 nan 0.000 0.432 11 S N -0.522 115.176 115.700 -0.003 0.000 2.383 11 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 11 S C 1.991 176.588 174.600 -0.005 0.000 1.026 11 S CA 1.281 59.478 58.200 -0.005 0.000 0.981 11 S CB -0.405 62.791 63.200 -0.007 0.000 0.818 11 S HN 0.492 nan 8.310 nan 0.000 0.472 12 K N 1.269 121.667 120.400 -0.003 0.000 2.057 12 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 12 K C 2.345 178.946 176.600 0.001 0.000 1.049 12 K CA 1.669 57.955 56.287 -0.002 0.000 0.931 12 K CB -0.390 32.110 32.500 -0.001 0.000 0.714 12 K HN 0.508 nan 8.250 nan 0.000 0.440 13 Q N -0.600 119.201 119.800 0.003 0.000 2.167 13 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 13 Q C 2.041 178.045 176.000 0.006 0.000 0.970 13 Q CA 1.269 57.075 55.803 0.005 0.000 0.855 13 Q CB 0.009 28.750 28.738 0.005 0.000 0.911 13 Q HN 0.366 nan 8.270 nan 0.000 0.438 14 M N 0.049 119.651 119.600 0.003 0.000 2.254 14 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 14 M C 1.852 178.153 176.300 0.002 0.000 1.066 14 M CA 1.228 56.530 55.300 0.003 0.000 1.123 14 M CB -0.622 31.978 32.600 -0.001 0.000 1.388 14 M HN 0.230 nan 8.290 nan 0.000 0.425 15 E N 0.471 120.671 120.200 -0.001 0.000 2.072 15 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 15 E C 1.904 178.508 176.600 0.008 0.000 0.985 15 E CA 1.296 57.693 56.400 -0.004 0.000 0.801 15 E CB 0.072 29.766 29.700 -0.010 0.000 0.750 15 E HN 0.534 nan 8.360 nan 0.000 0.452 16 E N 0.068 120.275 120.200 0.012 0.000 2.097 16 E HA -0.242 4.107 4.350 -0.000 0.000 0.196 16 E C 1.901 178.521 176.600 0.032 0.000 1.000 16 E CA 1.444 57.857 56.400 0.022 0.000 0.804 16 E CB 0.122 29.833 29.700 0.019 0.000 0.740 16 E HN 0.246 nan 8.360 nan 0.000 0.454 17 E N -0.008 120.208 120.200 0.026 0.000 2.106 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 17 E C 2.001 178.628 176.600 0.044 0.000 0.984 17 E CA 0.939 57.358 56.400 0.032 0.000 0.806 17 E CB -0.290 29.424 29.700 0.023 0.000 0.750 17 E HN 0.366 nan 8.360 nan 0.000 0.458 18 A N 1.215 124.055 122.820 0.034 0.000 1.902 18 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 18 A C 2.624 180.258 177.584 0.084 0.000 1.181 18 A CA 1.484 53.543 52.037 0.038 0.000 0.623 18 A CB -0.699 18.302 19.000 0.002 0.000 0.818 18 A HN 0.135 nan 8.150 nan 0.000 0.443 19 V N 0.053 120.016 119.914 0.082 0.000 2.343 19 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 19 V C 2.619 178.824 176.094 0.185 0.000 1.051 19 V CA 2.214 64.600 62.300 0.142 0.000 1.036 19 V CB -0.841 31.038 31.823 0.093 0.000 0.654 19 V HN 0.531 nan 8.190 nan 0.000 0.451 20 R N -0.649 119.921 120.500 0.117 0.000 2.096 20 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 20 R C 2.219 178.585 176.300 0.109 0.000 1.127 20 R CA 1.292 57.450 56.100 0.097 0.000 0.968 20 R CB -0.505 29.832 30.300 0.063 0.000 0.861 20 R HN 0.330 nan 8.270 nan 0.000 0.440 21 L N 0.246 121.541 121.223 0.121 0.000 2.056 21 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 21 L C 2.013 179.006 176.870 0.205 0.000 1.078 21 L CA 1.484 56.401 54.840 0.128 0.000 0.749 21 L CB -0.615 41.501 42.059 0.095 0.000 0.901 21 L HN 0.034 nan 8.230 nan 0.000 0.433 22 F N 0.011 120.012 119.950 0.085 0.000 2.095 22 F HA -0.258 4.269 4.527 0.000 0.000 0.298 22 F C 2.241 178.179 175.800 0.229 0.000 1.104 22 F CA 1.681 59.770 58.000 0.149 0.000 1.232 22 F CB -0.281 38.770 39.000 0.085 0.000 0.987 22 F HN 0.034 nan 8.300 nan 0.000 0.475 23 I N 0.495 121.073 120.570 0.013 0.000 2.286 23 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 23 I C 2.273 178.348 176.117 -0.071 0.000 1.115 23 I CA 1.224 62.459 61.300 -0.108 0.000 1.392 23 I CB -1.487 36.517 38.000 0.007 0.000 1.065 23 I HN 0.211 nan 8.210 nan 0.000 0.418 24 E N -0.186 120.025 120.200 0.019 0.000 2.077 24 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 24 E C 1.928 178.552 176.600 0.040 0.000 0.989 24 E CA 1.105 57.521 56.400 0.026 0.000 0.800 24 E CB -0.515 29.220 29.700 0.058 0.000 0.746 24 E HN 0.633 nan 8.360 nan 0.000 0.452 25 W N 1.892 123.126 121.300 -0.110 0.000 2.335 25 W HA -0.191 4.468 4.660 -0.001 0.000 0.311 25 W C 2.026 178.445 176.519 -0.167 0.000 1.213 25 W CA 1.597 58.875 57.345 -0.112 0.000 1.274 25 W CB -0.504 28.913 29.460 -0.071 0.000 1.148 25 W HN -0.017 nan 8.180 nan 0.000 0.498 26 L N 0.477 121.489 121.223 -0.353 0.000 2.046 26 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 26 L C 2.473 179.144 176.870 -0.331 0.000 1.077 26 L CA 1.810 56.360 54.840 -0.484 0.000 0.747 26 L CB -1.008 40.796 42.059 -0.425 0.000 0.896 26 L HN -0.081 nan 8.230 nan 0.000 0.432 27 K N 0.356 120.628 120.400 -0.214 0.000 2.103 27 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 27 K C 1.579 178.089 176.600 -0.150 0.000 1.048 27 K CA 1.678 57.877 56.287 -0.147 0.000 0.930 27 K CB -0.307 32.139 32.500 -0.090 0.000 0.716 27 K HN 0.426 nan 8.250 nan 0.000 0.444 28 N N -0.823 117.775 118.700 -0.170 0.000 2.521 28 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 28 N C 0.708 176.084 175.510 -0.224 0.000 1.146 28 N CA 0.380 53.337 53.050 -0.154 0.000 0.893 28 N CB 0.671 39.101 38.487 -0.095 0.000 0.975 28 N HN 0.358 nan 8.380 nan 0.000 0.451 29 G N -0.576 108.028 108.800 -0.327 0.000 2.227 29 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.168 29 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.168 29 G C 0.598 175.189 174.900 -0.514 0.000 1.006 29 G CA -0.242 44.663 45.100 -0.326 0.000 0.684 29 G HN 0.624 nan 8.290 nan 0.000 0.489 30 G N 0.808 109.039 108.800 -0.949 0.000 2.566 30 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.280 30 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.280 30 G C -0.640 173.553 174.900 -1.178 0.000 1.225 30 G CA 0.938 45.057 45.100 -1.635 0.000 0.966 30 G HN 0.855 nan 8.290 nan 0.000 0.560 31 P HA 0.106 nan 4.420 nan 0.000 0.234 31 P C 0.849 178.102 177.300 -0.079 0.000 1.162 31 P CA 1.682 64.741 63.100 -0.069 0.000 0.759 31 P CB -0.072 31.661 31.700 0.055 0.000 0.813 32 S N -1.190 114.403 115.700 -0.179 0.000 2.588 32 S HA 0.218 4.688 4.470 -0.000 0.000 0.245 32 S C 0.650 175.193 174.600 -0.096 0.000 1.021 32 S CA -0.377 57.755 58.200 -0.113 0.000 1.006 32 S CB -0.007 63.122 63.200 -0.119 0.000 0.830 32 S HN 0.294 nan 8.310 nan 0.000 0.468 33 S N 0.000 115.651 115.700 -0.081 0.000 0.000 33 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 33 S CA 0.000 58.158 58.200 -0.070 0.000 0.000 33 S CB 0.000 63.226 63.200 0.044 0.000 0.000 33 S HN 0.000 nan 8.310 nan 0.000 0.000