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 1tp8_1_D DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAKV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 G N 1.255 110.054 108.800 -0.001 0.000 3.126 5 G HA2 0.305 4.265 3.960 -0.000 0.000 0.224 5 G HA3 0.305 4.265 3.960 -0.000 0.000 0.224 5 G C 0.032 174.932 174.900 -0.000 0.000 1.142 5 G CA -0.120 44.980 45.100 -0.001 0.000 0.759 5 G HN 0.324 nan 8.290 nan 0.000 0.550 6 K N 1.444 121.843 120.400 -0.001 0.000 2.206 6 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 6 K C 0.282 176.882 176.600 -0.000 0.000 0.967 6 K CA -0.400 55.886 56.287 -0.000 0.000 0.844 6 K CB 1.920 34.420 32.500 -0.001 0.000 1.099 6 K HN 0.189 nan 8.250 nan 0.000 0.441 7 S N 2.272 117.972 115.700 0.000 0.000 2.600 7 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 7 S C -0.277 174.324 174.600 0.000 0.000 1.325 7 S CA -0.605 57.595 58.200 0.001 0.000 1.002 7 S CB 0.724 63.925 63.200 0.001 0.000 0.921 7 S HN 0.647 nan 8.310 nan 0.000 0.554 8 Q N -0.546 119.254 119.800 0.001 0.000 2.456 8 Q HA 0.725 5.065 4.340 -0.000 0.000 0.283 8 Q C -1.060 174.941 176.000 0.001 0.000 1.084 8 Q CA -1.001 54.802 55.803 0.000 0.000 0.801 8 Q CB 1.969 30.706 28.738 -0.002 0.000 1.434 8 Q HN 0.754 nan 8.270 nan 0.000 0.419 9 T N -1.001 113.554 114.554 0.002 0.000 2.883 9 T HA 0.463 4.813 4.350 -0.000 0.000 0.301 9 T C -0.967 173.735 174.700 0.003 0.000 1.158 9 T CA -0.319 61.783 62.100 0.004 0.000 1.007 9 T CB 1.797 70.669 68.868 0.007 0.000 1.186 9 T HN 0.929 nan 8.240 nan 0.000 0.499 10 V N 4.121 124.038 119.914 0.006 0.000 2.715 10 V HA 0.649 4.769 4.120 -0.000 0.000 0.299 10 V C -0.623 175.476 176.094 0.007 0.000 1.054 10 V CA -0.046 62.256 62.300 0.005 0.000 1.077 10 V CB 0.011 31.838 31.823 0.008 0.000 0.972 10 V HN 0.801 nan 8.190 nan 0.000 0.484 11 I N 6.394 126.963 120.570 -0.002 0.000 2.499 11 I HA 0.506 4.676 4.170 -0.000 0.000 0.288 11 I C -0.381 175.722 176.117 -0.024 0.000 1.048 11 I CA -0.952 60.346 61.300 -0.004 0.000 1.062 11 I CB 1.981 39.972 38.000 -0.015 0.000 1.238 11 I HN 0.701 nan 8.210 nan 0.000 0.426 12 V N 2.495 122.405 119.914 -0.006 0.000 2.630 12 V HA 1.093 5.213 4.120 -0.000 0.000 0.305 12 V C 0.313 176.278 176.094 -0.215 0.000 1.046 12 V CA -0.154 62.109 62.300 -0.061 0.000 0.934 12 V CB 0.908 32.774 31.823 0.072 0.000 1.003 12 V HN 1.132 nan 8.190 nan 0.000 0.451 13 G N 3.459 111.931 108.800 -0.546 0.000 2.353 13 G HA2 0.268 4.228 3.960 -0.000 0.000 0.615 13 G HA3 0.268 4.228 3.960 -0.000 0.000 0.615 13 G C -2.982 171.624 174.900 -0.490 0.000 1.280 13 G CA -0.228 44.381 45.100 -0.819 0.000 1.000 13 G HN 1.046 nan 8.290 nan 0.000 0.516 14 P HA 0.713 nan 4.420 nan 0.000 0.284 14 P C -1.086 175.905 177.300 -0.514 0.000 1.287 14 P CA -0.628 62.254 63.100 -0.364 0.000 0.824 14 P CB 0.840 32.458 31.700 -0.137 0.000 1.180 15 W N -0.509 120.791 121.300 -0.000 0.000 2.600 15 W HA 0.505 5.165 4.660 -0.000 0.000 0.325 15 W C 0.356 176.875 176.519 -0.000 0.000 1.034 15 W CA 0.338 57.683 57.345 -0.000 0.000 1.226 15 W CB 1.698 31.158 29.460 -0.000 0.000 1.379 15 W HN 0.958 nan 8.180 nan 0.000 0.466 16 G N 1.049 109.958 108.800 0.181 0.000 2.265 16 G HA2 0.252 4.212 3.960 -0.000 0.000 0.246 16 G HA3 0.252 4.212 3.960 -0.000 0.000 0.246 16 G C -0.643 174.292 174.900 0.057 0.000 1.299 16 G CA -0.419 44.747 45.100 0.109 0.000 1.117 16 G HN 0.735 nan 8.290 nan 0.000 0.485 17 A N 0.311 123.155 122.820 0.040 0.000 2.583 17 A HA 0.460 4.780 4.320 -0.000 0.000 0.231 17 A C 1.014 178.602 177.584 0.007 0.000 1.065 17 A CA 1.632 53.682 52.037 0.021 0.000 0.760 17 A CB 0.013 19.023 19.000 0.017 0.000 1.001 17 A HN 1.338 nan 8.150 nan 0.000 0.509 18 K N 1.127 121.526 120.400 -0.001 0.000 2.149 18 K HA 0.481 4.801 4.320 -0.000 0.000 0.245 18 K C 0.576 177.166 176.600 -0.016 0.000 1.024 18 K CA 0.014 56.292 56.287 -0.014 0.000 0.899 18 K CB -0.004 32.488 32.500 -0.013 0.000 1.038 18 K HN 2.161 nan 8.250 nan 0.000 0.496 19 V N 0.000 119.899 119.914 -0.025 0.000 2.409 19 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 19 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 19 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 19 V HN 0.000 nan 8.190 nan 0.000 0.556