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 2ck5_18_A DATA FIRST_RESID 1 DATA SEQUENCE cKISRQcLKP cKDAGMRFGK cMNGKcHcTP K 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 c HA 0.000 4.567 4.570 -0.006 0.000 0.325 1 c C 0.000 174.083 174.090 -0.011 0.000 1.270 1 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 1 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 2 K N 0.136 120.532 120.400 -0.007 0.000 2.474 2 K HA 0.463 4.991 4.320 -0.010 -0.214 0.202 2 K C -0.957 175.641 176.600 -0.003 0.000 1.248 2 K CA -0.331 55.952 56.287 -0.006 0.000 0.946 2 K CB 3.436 35.934 32.500 -0.004 0.000 1.102 2 K HN 0.428 9.031 8.250 -0.004 -0.356 0.541 3 I N -2.739 117.831 120.570 0.001 0.000 2.892 3 I HA 0.380 4.553 4.170 0.006 0.000 0.306 3 I C 0.642 176.766 176.117 0.011 0.000 1.078 3 I CA -1.764 59.540 61.300 0.006 0.000 1.032 3 I CB 3.251 41.255 38.000 0.008 0.000 1.229 3 I HN -0.548 7.867 8.210 0.000 -0.204 0.435 4 S N 3.866 119.577 115.700 0.019 0.000 2.399 4 S HA -0.452 4.275 4.470 0.034 -0.236 0.235 4 S C 1.941 176.560 174.600 0.031 0.000 1.063 4 S CA 4.735 62.954 58.200 0.032 0.000 1.070 4 S CB -0.420 62.805 63.200 0.041 0.000 0.904 4 S HN 0.515 8.836 8.310 0.019 0.000 0.456 5 R N -0.222 120.293 120.500 0.024 0.000 2.115 5 R HA -0.253 4.103 4.340 0.026 0.000 0.230 5 R C 1.556 177.866 176.300 0.016 0.000 1.111 5 R CA 2.257 58.370 56.100 0.021 0.000 0.976 5 R CB -1.105 29.205 30.300 0.016 0.000 0.870 5 R HN 0.111 8.362 8.270 0.021 0.032 0.445 6 Q N -2.093 117.714 119.800 0.012 0.000 2.482 6 Q HA -0.088 4.256 4.340 0.006 0.000 0.209 6 Q C 1.000 177.004 176.000 0.007 0.000 0.961 6 Q CA 1.867 57.675 55.803 0.007 0.000 0.945 6 Q CB -0.019 28.721 28.738 0.003 0.000 1.012 6 Q HN 0.044 8.177 8.270 0.012 0.144 0.515 7 c N -3.969 114.639 118.600 0.013 0.000 3.724 7 c HA 0.210 4.786 4.570 0.010 0.000 0.327 7 c C 0.619 174.725 174.090 0.026 0.000 1.490 7 c CA 0.126 56.464 56.329 0.015 0.000 1.825 7 c CB 0.103 42.619 42.510 0.011 0.000 2.613 7 c HN -0.274 7.897 8.230 0.018 0.070 0.692 8 L N 3.015 124.255 121.223 0.030 0.000 1.994 8 L HA -0.311 4.125 4.340 0.049 -0.066 0.208 8 L C 0.913 177.793 176.870 0.016 0.000 1.071 8 L CA 3.736 58.596 54.840 0.034 0.000 0.745 8 L CB 0.062 42.142 42.059 0.035 0.000 0.892 8 L HN -0.606 7.511 8.230 0.027 0.128 0.431 9 K N -2.505 117.902 120.400 0.010 0.000 2.007 9 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 9 K C -0.509 176.093 176.600 0.003 0.000 1.047 9 K CA 3.447 59.736 56.287 0.003 0.000 0.937 9 K CB -3.143 29.359 32.500 0.002 0.000 0.718 9 K HN -0.638 7.619 8.250 0.012 0.000 0.438 10 P HA -0.097 4.324 4.420 0.002 0.000 0.222 10 P C 0.121 177.425 177.300 0.007 0.000 1.147 10 P CA 2.137 65.240 63.100 0.004 0.000 0.790 10 P CB -0.407 31.296 31.700 0.004 0.000 0.780 11 c N -4.758 113.849 118.600 0.012 0.000 2.426 11 c HA 0.169 4.747 4.570 0.013 0.000 0.318 11 c C 1.645 175.741 174.090 0.009 0.000 1.451 11 c CA 2.100 58.439 56.329 0.016 0.000 2.090 11 c CB 1.110 43.639 42.510 0.031 0.000 2.151 11 c HN 0.052 8.259 8.230 0.014 0.031 0.608 12 K N 0.552 120.955 120.400 0.005 0.000 2.031 12 K HA -0.255 4.145 4.320 -0.022 -0.094 0.205 12 K C 2.389 178.973 176.600 -0.028 0.000 1.049 12 K CA 3.359 59.635 56.287 -0.020 0.000 0.939 12 K CB -0.646 31.833 32.500 -0.035 0.000 0.717 12 K HN 0.005 8.164 8.250 0.013 0.099 0.438 13 D N -0.595 119.793 120.400 -0.019 0.000 2.269 13 D HA -0.165 4.459 4.640 -0.027 0.000 0.208 13 D C 0.990 177.281 176.300 -0.014 0.000 0.963 13 D CA 2.356 56.345 54.000 -0.019 0.000 0.864 13 D CB -0.154 40.638 40.800 -0.013 0.000 0.936 13 D HN -0.472 7.891 8.370 -0.011 0.000 0.505 14 A N -2.450 120.364 122.820 -0.009 0.000 1.930 14 A HA -0.012 4.304 4.320 -0.006 0.000 0.215 14 A C 0.443 178.023 177.584 -0.007 0.000 1.176 14 A CA 0.921 52.954 52.037 -0.006 0.000 0.632 14 A CB 1.087 20.086 19.000 -0.001 0.000 0.819 14 A HN -0.640 7.379 8.150 -0.007 0.127 0.445 15 G N -3.906 104.888 108.800 -0.009 0.000 3.669 15 G HA2 -0.039 3.918 3.960 -0.006 0.000 0.230 15 G HA3 -0.039 3.911 3.960 -0.016 0.000 0.230 15 G C -2.451 172.445 174.900 -0.008 0.000 2.671 15 G CA 0.216 45.310 45.100 -0.010 0.000 0.975 15 G HN -0.010 8.190 8.290 -0.009 0.085 0.448 16 M N -1.923 117.668 119.600 -0.015 0.000 2.631 16 M HA 0.352 4.915 4.480 0.002 -0.082 0.288 16 M C -1.059 175.206 176.300 -0.059 0.000 1.260 16 M CA -2.014 53.280 55.300 -0.009 0.000 0.842 16 M CB 3.439 36.053 32.600 0.023 0.000 1.743 16 M HN -0.408 7.744 8.290 -0.024 0.123 0.461 17 R N 0.609 121.068 120.500 -0.068 0.000 2.055 17 R HA -0.162 4.010 4.340 -0.280 0.000 0.226 17 R C 0.819 176.826 176.300 -0.488 0.000 1.135 17 R CA 3.107 59.054 56.100 -0.256 0.000 0.959 17 R CB 0.968 31.175 30.300 -0.156 0.000 0.854 17 R HN 0.863 9.024 8.270 0.002 0.111 0.431 18 F N -4.675 115.287 119.950 0.019 0.000 2.618 18 F HA 0.151 4.691 4.527 0.021 0.000 0.332 18 F C -0.616 175.205 175.800 0.034 0.000 1.061 18 F CA -1.143 56.872 58.000 0.026 0.000 0.974 18 F CB 3.755 42.774 39.000 0.030 0.000 1.310 18 F HN -0.548 7.860 8.300 0.179 0.000 0.491 19 G N -0.759 108.192 108.800 0.252 0.000 5.061 19 G HA2 -0.023 3.997 3.960 0.099 0.000 0.213 19 G HA3 -0.023 4.154 3.960 0.147 -0.129 0.213 19 G C -2.270 172.702 174.900 0.119 0.000 1.463 19 G CA 0.207 45.395 45.100 0.147 0.000 0.617 19 G HN 0.268 8.745 8.290 0.312 0.000 0.289 20 K N 1.101 121.589 120.400 0.147 0.000 2.276 20 K HA 0.242 4.753 4.320 0.089 -0.137 0.283 20 K C -1.585 175.049 176.600 0.057 0.000 1.044 20 K CA -0.757 55.593 56.287 0.105 0.000 0.944 20 K CB 1.873 34.442 32.500 0.115 0.000 1.012 20 K HN -0.672 7.695 8.250 0.195 0.000 0.472 21 c N 6.847 125.463 118.600 0.027 0.000 2.376 21 c HA 0.860 5.531 4.570 -0.049 -0.131 0.335 21 c C -1.117 172.972 174.090 -0.002 0.000 1.229 21 c CA -1.606 54.716 56.329 -0.011 0.000 1.867 21 c CB 1.577 44.079 42.510 -0.014 0.000 2.319 21 c HN 0.539 8.675 8.230 0.035 0.115 0.515 22 M N 7.697 127.286 119.600 -0.018 0.000 2.271 22 M HA 0.312 4.793 4.480 0.002 0.000 0.285 22 M C -0.866 175.425 176.300 -0.015 0.000 1.059 22 M CA -0.956 54.341 55.300 -0.004 0.000 0.940 22 M CB 2.518 35.126 32.600 0.014 0.000 1.636 22 M HN 0.655 8.915 8.290 -0.049 0.000 0.460 23 N N 5.826 124.521 118.700 -0.009 0.000 2.858 23 N HA -0.419 4.317 4.740 -0.006 0.000 0.221 23 N C -0.759 174.742 175.510 -0.016 0.000 0.175 23 N CA 3.042 56.086 53.050 -0.010 0.000 4.001 23 N CB -0.476 38.005 38.487 -0.009 0.000 0.946 23 N HN 0.722 9.100 8.380 -0.004 0.000 0.234 24 G N -0.370 108.415 108.800 -0.026 0.000 5.364 24 G HA2 0.088 4.034 3.960 -0.024 0.000 0.220 24 G HA3 0.088 4.264 3.960 -0.025 -0.231 0.220 24 G C -2.235 172.636 174.900 -0.048 0.000 0.838 24 G CA 0.282 45.364 45.100 -0.030 0.000 0.727 24 G HN -0.021 8.200 8.290 -0.033 0.050 0.303 25 K N -1.140 119.217 120.400 -0.072 0.000 2.542 25 K HA 0.461 4.721 4.320 -0.100 0.000 0.259 25 K C -2.383 174.111 176.600 -0.177 0.000 0.932 25 K CA -1.322 54.891 56.287 -0.124 0.000 0.820 25 K CB 2.753 35.163 32.500 -0.150 0.000 1.345 25 K HN -0.530 7.681 8.250 -0.065 0.000 0.432 26 c N 1.124 119.609 118.600 -0.192 0.000 2.563 26 c HA 0.958 5.563 4.570 -0.173 -0.139 0.314 26 c C 0.191 174.147 174.090 -0.224 0.000 1.199 26 c CA -3.221 53.006 56.329 -0.170 0.000 1.564 26 c CB 2.374 44.854 42.510 -0.050 0.000 2.173 26 c HN 0.514 8.649 8.230 -0.158 0.000 0.485 27 H N 1.905 120.990 119.070 0.025 0.000 2.818 27 H HA 0.204 4.774 4.556 0.023 0.000 0.269 27 H C -0.682 174.684 175.328 0.062 0.000 1.277 27 H CA -0.790 55.275 56.048 0.028 0.000 1.290 27 H CB -0.582 29.183 29.762 0.004 0.000 1.479 27 H HN 0.590 8.772 8.280 -0.009 0.093 0.507 28 c N 5.872 124.557 118.600 0.143 0.000 2.256 28 c HA 0.353 5.164 4.570 0.157 -0.147 0.333 28 c C 0.122 174.292 174.090 0.134 0.000 1.183 28 c CA -1.726 54.680 56.329 0.128 0.000 1.692 28 c CB -1.308 41.246 42.510 0.073 0.000 2.274 28 c HN 0.203 8.491 8.230 0.097 0.000 0.509 29 T N 4.218 118.879 114.554 0.178 0.000 2.747 29 T HA 0.309 4.732 4.350 0.121 0.000 0.301 29 T C -2.278 172.488 174.700 0.110 0.000 0.952 29 T CA -2.858 59.337 62.100 0.158 0.000 0.983 29 T CB -0.330 68.681 68.868 0.239 0.000 0.930 29 T HN 0.186 8.461 8.240 0.238 0.108 0.494 30 P HA -0.035 4.405 4.420 0.034 0.000 0.268 30 P C -0.321 176.998 177.300 0.032 0.000 1.208 30 P CA -0.286 62.840 63.100 0.042 0.000 0.777 30 P CB 0.501 32.222 31.700 0.035 0.000 0.875 31 K N 0.000 120.407 120.400 0.012 0.000 2.780 31 K HA 0.000 4.320 4.320 0.000 0.000 0.191 31 K CA 0.000 56.288 56.287 0.001 0.000 0.838 31 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 31 K HN 0.000 8.256 8.250 0.009 0.000 0.543