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 1cos_1_B DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKLQALE KKLEALEHG 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 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.094 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.742 29.700 0.071 0.000 0.812 2 W N 2.367 123.667 121.300 0.000 0.000 2.381 2 W HA 0.046 4.705 4.660 -0.002 0.000 0.301 2 W C 1.825 178.344 176.519 0.000 0.000 1.205 2 W CA 2.005 59.350 57.345 0.000 0.000 1.285 2 W CB 0.167 29.628 29.460 0.000 0.000 1.133 2 W HN 0.119 nan 8.180 nan 0.000 0.521 3 E N 0.291 120.593 120.200 0.169 0.000 2.051 3 E HA -0.230 4.118 4.350 -0.003 0.000 0.192 3 E C 2.238 178.779 176.600 -0.098 0.000 0.991 3 E CA 1.615 58.040 56.400 0.042 0.000 0.799 3 E CB -0.785 29.002 29.700 0.145 0.000 0.748 3 E HN 0.331 nan 8.360 nan 0.000 0.449 4 A N 1.410 124.196 122.820 -0.057 0.000 1.873 4 A HA -0.195 4.124 4.320 -0.003 0.000 0.218 4 A C 2.391 179.892 177.584 -0.139 0.000 1.193 4 A CA 1.497 53.489 52.037 -0.074 0.000 0.629 4 A CB -0.879 18.097 19.000 -0.040 0.000 0.826 4 A HN 0.236 nan 8.150 nan 0.000 0.447 5 L N -1.026 120.078 121.223 -0.198 0.000 2.131 5 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 5 L C 2.626 179.292 176.870 -0.339 0.000 1.092 5 L CA 1.766 56.458 54.840 -0.248 0.000 0.759 5 L CB -0.594 41.293 42.059 -0.288 0.000 0.903 5 L HN 0.547 nan 8.230 nan 0.000 0.435 6 E N 0.996 120.895 120.200 -0.502 0.000 2.047 6 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 6 E C 2.099 178.541 176.600 -0.262 0.000 0.987 6 E CA 1.396 57.471 56.400 -0.541 0.000 0.799 6 E CB 0.064 29.276 29.700 -0.814 0.000 0.752 6 E HN 0.266 nan 8.360 nan 0.000 0.449 7 K N 0.127 120.418 120.400 -0.182 0.000 2.009 7 K HA -0.184 4.135 4.320 -0.003 0.000 0.210 7 K C 2.150 178.694 176.600 -0.094 0.000 1.049 7 K CA 1.612 57.838 56.287 -0.103 0.000 0.929 7 K CB -0.166 32.294 32.500 -0.068 0.000 0.714 7 K HN -0.063 nan 8.250 nan 0.000 0.440 8 K N 1.313 121.650 120.400 -0.104 0.000 2.020 8 K HA -0.112 4.206 4.320 -0.003 0.000 0.212 8 K C 2.062 178.613 176.600 -0.083 0.000 1.050 8 K CA 1.276 57.512 56.287 -0.084 0.000 0.929 8 K CB -0.713 31.735 32.500 -0.087 0.000 0.714 8 K HN 0.085 nan 8.250 nan 0.000 0.443 9 L N 0.025 121.182 121.223 -0.111 0.000 2.012 9 L HA -0.245 4.094 4.340 -0.003 0.000 0.210 9 L C 2.310 179.136 176.870 -0.072 0.000 1.073 9 L CA 1.539 56.321 54.840 -0.096 0.000 0.748 9 L CB -0.547 41.436 42.059 -0.126 0.000 0.891 9 L HN 0.229 nan 8.230 nan 0.000 0.431 10 A N -0.398 122.375 122.820 -0.078 0.000 1.933 10 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 10 A C 2.437 179.998 177.584 -0.037 0.000 1.175 10 A CA 1.734 53.740 52.037 -0.051 0.000 0.628 10 A CB -0.646 18.325 19.000 -0.049 0.000 0.814 10 A HN 0.450 nan 8.150 nan 0.000 0.444 11 A N -0.605 122.191 122.820 -0.041 0.000 2.014 11 A HA 0.107 4.426 4.320 -0.003 0.000 0.218 11 A C 2.097 179.665 177.584 -0.027 0.000 1.163 11 A CA 1.150 53.169 52.037 -0.030 0.000 0.652 11 A CB -0.454 18.529 19.000 -0.029 0.000 0.808 11 A HN 0.460 nan 8.150 nan 0.000 0.449 12 L N -0.945 120.259 121.223 -0.032 0.000 2.093 12 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 12 L C 2.595 179.452 176.870 -0.021 0.000 1.085 12 L CA 1.589 56.413 54.840 -0.027 0.000 0.755 12 L CB -0.351 41.689 42.059 -0.031 0.000 0.904 12 L HN 0.534 nan 8.230 nan 0.000 0.435 13 E N -0.254 119.932 120.200 -0.023 0.000 2.031 13 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 13 E C 2.267 178.860 176.600 -0.012 0.000 0.994 13 E CA 1.517 57.907 56.400 -0.017 0.000 0.800 13 E CB 0.120 29.809 29.700 -0.018 0.000 0.752 13 E HN 0.333 nan 8.360 nan 0.000 0.447 14 S N 0.765 116.457 115.700 -0.013 0.000 2.374 14 S HA -0.204 4.264 4.470 -0.003 0.000 0.227 14 S C 1.731 176.326 174.600 -0.008 0.000 1.037 14 S CA 1.372 59.566 58.200 -0.009 0.000 1.024 14 S CB -0.184 63.011 63.200 -0.010 0.000 0.861 14 S HN 0.239 nan 8.310 nan 0.000 0.456 15 K N 0.847 121.241 120.400 -0.010 0.000 2.002 15 K HA -0.041 4.278 4.320 -0.003 0.000 0.209 15 K C 2.113 178.709 176.600 -0.006 0.000 1.048 15 K CA 1.114 57.396 56.287 -0.008 0.000 0.930 15 K CB -0.565 31.929 32.500 -0.010 0.000 0.714 15 K HN 0.224 nan 8.250 nan 0.000 0.438 16 L N 1.782 123.001 121.223 -0.007 0.000 2.043 16 L HA -0.275 4.064 4.340 -0.003 0.000 0.212 16 L C 2.630 179.499 176.870 -0.001 0.000 1.075 16 L CA 1.647 56.485 54.840 -0.004 0.000 0.752 16 L CB -0.433 41.623 42.059 -0.005 0.000 0.891 16 L HN 0.241 nan 8.230 nan 0.000 0.432 17 Q N -0.993 118.807 119.800 -0.001 0.000 2.124 17 Q HA -0.213 4.125 4.340 -0.003 0.000 0.202 17 Q C 2.415 178.416 176.000 0.003 0.000 0.977 17 Q CA 1.485 57.288 55.803 0.001 0.000 0.850 17 Q CB -0.328 28.410 28.738 0.000 0.000 0.901 17 Q HN 0.622 nan 8.270 nan 0.000 0.429 18 A N 0.942 123.763 122.820 0.001 0.000 1.902 18 A HA -0.152 4.167 4.320 -0.003 0.000 0.217 18 A C 1.992 179.578 177.584 0.003 0.000 1.181 18 A CA 0.886 52.924 52.037 0.002 0.000 0.623 18 A CB -0.514 18.485 19.000 -0.001 0.000 0.818 18 A HN 0.323 nan 8.150 nan 0.000 0.443 19 L N 0.132 121.356 121.223 0.002 0.000 2.109 19 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 19 L C 2.312 179.185 176.870 0.006 0.000 1.086 19 L CA 2.506 57.347 54.840 0.002 0.000 0.760 19 L CB -0.867 41.192 42.059 -0.000 0.000 0.910 19 L HN 0.730 nan 8.230 nan 0.000 0.437 20 E N -0.347 119.857 120.200 0.007 0.000 2.274 20 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 20 E C 1.892 178.503 176.600 0.018 0.000 0.996 20 E CA 0.603 57.010 56.400 0.013 0.000 0.840 20 E CB 0.181 29.889 29.700 0.012 0.000 0.772 20 E HN 0.438 nan 8.360 nan 0.000 0.491 21 K N 0.420 120.829 120.400 0.014 0.000 2.062 21 K HA -0.116 4.202 4.320 -0.003 0.000 0.205 21 K C 2.156 178.768 176.600 0.020 0.000 1.051 21 K CA 0.982 57.279 56.287 0.017 0.000 0.941 21 K CB 0.016 32.523 32.500 0.011 0.000 0.719 21 K HN -0.112 nan 8.250 nan 0.000 0.440 22 K N 1.447 121.855 120.400 0.013 0.000 2.001 22 K HA -0.107 4.211 4.320 -0.003 0.000 0.214 22 K C 1.970 178.578 176.600 0.013 0.000 1.050 22 K CA 1.363 57.656 56.287 0.011 0.000 0.934 22 K CB -0.532 31.971 32.500 0.006 0.000 0.718 22 K HN 0.045 nan 8.250 nan 0.000 0.443 23 L N 0.595 121.825 121.223 0.012 0.000 2.012 23 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 23 L C 2.396 179.279 176.870 0.022 0.000 1.073 23 L CA 1.314 56.160 54.840 0.010 0.000 0.748 23 L CB -0.485 41.578 42.059 0.008 0.000 0.891 23 L HN 0.264 nan 8.230 nan 0.000 0.431 24 E N 0.222 120.453 120.200 0.050 0.000 2.077 24 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 24 E C 2.268 178.934 176.600 0.109 0.000 0.989 24 E CA 1.364 57.829 56.400 0.110 0.000 0.800 24 E CB -0.165 29.599 29.700 0.107 0.000 0.746 24 E HN 0.459 nan 8.360 nan 0.000 0.452 25 A N 1.471 124.329 122.820 0.063 0.000 1.859 25 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 25 A C 2.413 180.016 177.584 0.033 0.000 1.198 25 A CA 1.821 53.886 52.037 0.048 0.000 0.629 25 A CB -0.961 18.056 19.000 0.029 0.000 0.830 25 A HN 0.225 nan 8.150 nan 0.000 0.446 26 L N -1.228 120.002 121.223 0.012 0.000 2.017 26 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 26 L C 2.650 179.503 176.870 -0.028 0.000 1.073 26 L CA 1.581 56.418 54.840 -0.006 0.000 0.745 26 L CB -0.776 41.276 42.059 -0.012 0.000 0.894 26 L HN 0.368 nan 8.230 nan 0.000 0.432 27 E N -0.137 120.032 120.200 -0.052 0.000 2.204 27 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 27 E C 1.395 177.835 176.600 -0.267 0.000 0.990 27 E CA 1.484 57.785 56.400 -0.164 0.000 0.821 27 E CB 0.164 29.758 29.700 -0.178 0.000 0.750 27 E HN 0.663 nan 8.360 nan 0.000 0.477 28 H N -2.457 116.613 119.070 -0.001 0.000 3.440 28 H HA 0.321 4.877 4.556 -0.001 0.000 0.259 28 H C 0.358 175.685 175.328 -0.000 0.000 1.120 28 H CA 0.116 56.164 56.048 -0.000 0.000 1.191 28 H CB 1.651 31.413 29.762 -0.000 0.000 1.537 28 H HN 0.168 nan 8.280 nan 0.000 0.547 29 G N 0.000 108.867 108.800 0.111 0.000 0.000 29 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 29 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 29 G CA 0.000 45.141 45.100 0.068 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000