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 1cmk_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.753 174.700 0.088 0.000 1.109 1 T CA 0.000 62.144 62.100 0.073 0.000 1.349 1 T CB 0.000 68.919 68.868 0.085 0.000 0.612 2 T N -0.366 114.242 114.554 0.090 0.000 3.014 2 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 2 T C 1.720 176.509 174.700 0.148 0.000 1.078 2 T CA 0.500 62.656 62.100 0.093 0.000 1.135 2 T CB -0.565 68.345 68.868 0.070 0.000 0.895 2 T HN 0.560 nan 8.240 nan 0.000 0.480 3 Y N 2.905 123.248 120.300 0.072 0.000 2.181 3 Y HA -0.314 4.236 4.550 -0.000 0.000 0.279 3 Y C 2.586 178.584 175.900 0.163 0.000 1.228 3 Y CA 1.348 59.527 58.100 0.132 0.000 1.164 3 Y CB -0.936 37.574 38.460 0.084 0.000 0.959 3 Y HN 0.347 nan 8.280 nan 0.000 0.521 4 A N -0.266 122.601 122.820 0.078 0.000 1.930 4 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 4 A C 2.009 179.556 177.584 -0.062 0.000 1.175 4 A CA 1.791 53.811 52.037 -0.029 0.000 0.627 4 A CB -0.714 18.311 19.000 0.041 0.000 0.815 4 A HN 0.569 nan 8.150 nan 0.000 0.443 5 D N -0.928 119.473 120.400 0.003 0.000 2.117 5 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 5 D C 1.603 177.898 176.300 -0.010 0.000 0.987 5 D CA 1.206 55.209 54.000 0.006 0.000 0.829 5 D CB -0.447 40.381 40.800 0.047 0.000 0.961 5 D HN 0.441 nan 8.370 nan 0.000 0.460 6 F N 1.914 121.779 119.950 -0.142 0.000 2.095 6 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 6 F C 2.102 177.778 175.800 -0.207 0.000 1.104 6 F CA 1.025 58.928 58.000 -0.163 0.000 1.232 6 F CB -0.226 38.667 39.000 -0.178 0.000 0.987 6 F HN -0.148 nan 8.300 nan 0.000 0.475 7 I N 0.539 120.808 120.570 -0.502 0.000 2.315 7 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 7 I C 2.641 178.540 176.117 -0.363 0.000 1.117 7 I CA 1.368 62.348 61.300 -0.535 0.000 1.404 7 I CB -2.207 35.529 38.000 -0.440 0.000 1.071 7 I HN 0.227 nan 8.210 nan 0.000 0.419 8 A N 0.731 123.400 122.820 -0.251 0.000 2.119 8 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 8 A C 1.553 179.037 177.584 -0.166 0.000 1.153 8 A CA 0.728 52.664 52.037 -0.168 0.000 0.692 8 A CB -0.546 18.389 19.000 -0.109 0.000 0.799 8 A HN 0.535 nan 8.150 nan 0.000 0.458 9 S N -1.569 114.005 115.700 -0.211 0.000 2.632 9 S HA 0.467 4.937 4.470 -0.000 0.000 0.267 9 S C 1.208 175.689 174.600 -0.199 0.000 1.276 9 S CA -0.130 57.972 58.200 -0.162 0.000 0.998 9 S CB 1.277 64.407 63.200 -0.117 0.000 0.953 9 S HN 0.455 nan 8.310 nan 0.000 0.547 10 G N -0.255 108.466 108.800 -0.132 0.000 2.744 10 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.211 10 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.211 10 G C 0.989 175.812 174.900 -0.129 0.000 1.143 10 G CA -0.335 44.692 45.100 -0.121 0.000 0.788 10 G HN 0.705 nan 8.290 nan 0.000 0.534 11 R N 0.764 121.180 120.500 -0.139 0.000 2.535 11 R HA 0.040 4.379 4.340 -0.000 0.000 0.233 11 R C 1.642 177.866 176.300 -0.127 0.000 1.202 11 R CA 0.798 56.847 56.100 -0.084 0.000 1.205 11 R CB -0.178 30.118 30.300 -0.007 0.000 1.153 11 R HN 0.391 nan 8.270 nan 0.000 0.512 12 T N -3.529 110.856 114.554 -0.282 0.000 3.081 12 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 12 T C 1.129 175.792 174.700 -0.063 0.000 1.100 12 T CA 0.049 61.974 62.100 -0.292 0.000 1.038 12 T CB 0.612 69.196 68.868 -0.473 0.000 0.962 12 T HN 0.221 nan 8.240 nan 0.000 0.516 13 G N 0.618 109.390 108.800 -0.046 0.000 2.568 13 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 13 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 13 G C -0.687 174.220 174.900 0.013 0.000 1.347 13 G CA -1.352 43.740 45.100 -0.013 0.000 1.039 13 G HN 0.272 nan 8.290 nan 0.000 0.523 14 R N 0.106 120.613 120.500 0.012 0.000 2.446 14 R HA 0.122 4.461 4.340 -0.000 0.000 0.314 14 R C -0.101 176.207 176.300 0.013 0.000 1.003 14 R CA 0.208 56.318 56.100 0.017 0.000 1.018 14 R CB 0.230 30.538 30.300 0.014 0.000 0.945 14 R HN 0.318 nan 8.270 nan 0.000 0.419 15 R N 2.766 123.278 120.500 0.019 0.000 2.297 15 R HA 0.168 4.508 4.340 -0.000 0.000 0.308 15 R C -0.290 176.011 176.300 0.001 0.000 1.029 15 R CA -0.324 55.782 56.100 0.009 0.000 0.929 15 R CB 0.944 31.253 30.300 0.015 0.000 1.046 15 R HN 0.648 nan 8.270 nan 0.000 0.461 16 N N 0.409 119.101 118.700 -0.014 0.000 2.530 16 N HA 0.579 5.319 4.740 -0.000 0.000 0.283 16 N C -1.052 174.413 175.510 -0.074 0.000 1.238 16 N CA -0.993 52.045 53.050 -0.020 0.000 0.971 16 N CB 1.147 39.627 38.487 -0.012 0.000 1.195 16 N HN 0.542 nan 8.380 nan 0.000 0.583 17 A N 0.733 123.488 122.820 -0.107 0.000 2.256 17 A HA 0.411 4.731 4.320 -0.000 0.000 0.317 17 A C 1.044 178.222 177.584 -0.678 0.000 1.318 17 A CA -0.789 51.024 52.037 -0.373 0.000 0.894 17 A CB -0.656 18.307 19.000 -0.061 0.000 1.165 17 A HN 0.828 nan 8.150 nan 0.000 0.525 18 I N 1.303 121.505 120.570 -0.613 0.000 3.723 18 I HA -0.228 3.941 4.170 -0.000 0.000 0.144 18 I C 0.797 176.841 176.117 -0.120 0.000 0.782 18 I CA 1.734 62.840 61.300 -0.323 0.000 1.056 18 I CB -0.934 36.937 38.000 -0.215 0.000 0.826 18 I HN 0.811 nan 8.210 nan 0.000 0.322 19 H N -0.680 118.392 119.070 0.004 0.000 2.863 19 H HA 0.102 4.658 4.556 -0.000 0.000 0.221 19 H C -1.422 173.908 175.328 0.003 0.000 1.203 19 H CA -0.365 55.685 56.048 0.004 0.000 1.671 19 H CB -0.175 29.589 29.762 0.004 0.000 1.679 19 H HN 0.778 nan 8.280 nan 0.000 0.420 20 D N 0.000 120.485 120.400 0.141 0.000 0.000 20 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 20 D CA 0.000 53.948 54.000 -0.086 0.000 0.000 20 D CB 0.000 40.795 40.800 -0.009 0.000 0.000 20 D HN 0.000 nan 8.370 nan 0.000 0.000