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 1jdp_1_H DATA FIRST_RESID 5 DATA SEQUENCE GcFGLKLDRI GSMSGLGc 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.901 174.900 0.002 0.000 0.946 5 G CA 0.000 45.127 45.100 0.045 0.000 0.502 6 c N 1.922 120.461 118.600 -0.102 0.000 2.434 6 c HA 0.168 4.738 4.570 0.001 0.000 0.298 6 c C 1.038 174.930 174.090 -0.330 0.000 1.495 6 c CA 0.560 56.745 56.329 -0.240 0.000 1.756 6 c CB -2.086 40.212 42.510 -0.353 0.000 1.647 6 c HN 0.516 nan 8.230 nan 0.000 0.579 7 F N -0.646 119.304 119.950 -0.000 0.000 2.590 7 F HA 0.638 5.165 4.527 -0.000 0.000 0.379 7 F C 1.261 177.061 175.800 -0.000 0.000 1.154 7 F CA 0.140 58.140 58.000 -0.000 0.000 1.136 7 F CB 0.193 39.193 39.000 -0.000 0.000 1.601 7 F HN -0.080 nan 8.300 nan 0.000 0.504 8 G N -0.082 108.878 108.800 0.266 0.000 2.925 8 G HA2 0.156 4.117 3.960 0.001 0.000 0.224 8 G HA3 0.156 4.117 3.960 0.001 0.000 0.224 8 G C -0.639 174.312 174.900 0.086 0.000 1.015 8 G CA -0.380 44.796 45.100 0.127 0.000 1.026 8 G HN 1.105 nan 8.290 nan 0.000 0.608 9 L N -1.379 119.891 121.223 0.079 0.000 3.927 9 L HA -0.179 4.161 4.340 0.001 0.000 0.540 9 L C 0.413 177.309 176.870 0.045 0.000 1.118 9 L CA 1.644 56.508 54.840 0.041 0.000 0.761 9 L CB -1.785 40.281 42.059 0.012 0.000 1.212 9 L HN 0.728 nan 8.230 nan 0.000 0.771 10 K N 1.803 122.240 120.400 0.060 0.000 2.410 10 K HA 0.462 4.783 4.320 0.001 0.000 0.261 10 K C 0.381 177.012 176.600 0.053 0.000 0.847 10 K CA -0.409 55.906 56.287 0.046 0.000 0.673 10 K CB 0.603 33.129 32.500 0.043 0.000 1.377 10 K HN 0.298 nan 8.250 nan 0.000 0.330 11 L N 1.753 123.000 121.223 0.040 0.000 3.739 11 L HA -0.212 4.128 4.340 0.001 0.000 0.442 11 L C 0.555 177.448 176.870 0.038 0.000 1.241 11 L CA 1.117 55.978 54.840 0.036 0.000 0.819 11 L CB -0.677 41.407 42.059 0.041 0.000 1.679 11 L HN 0.888 nan 8.230 nan 0.000 0.889 12 D N 0.908 121.326 120.400 0.030 0.000 2.117 12 D HA -0.185 4.456 4.640 0.001 0.000 0.197 12 D C 1.565 177.879 176.300 0.023 0.000 0.987 12 D CA 1.530 55.546 54.000 0.027 0.000 0.829 12 D CB 0.073 40.885 40.800 0.019 0.000 0.961 12 D HN 0.611 nan 8.370 nan 0.000 0.460 13 R N 0.539 121.050 120.500 0.018 0.000 2.425 13 R HA -0.050 4.291 4.340 0.001 0.000 0.206 13 R C 0.916 177.225 176.300 0.014 0.000 1.117 13 R CA -0.106 56.003 56.100 0.014 0.000 1.098 13 R CB -1.021 29.286 30.300 0.011 0.000 0.843 13 R HN 0.379 nan 8.270 nan 0.000 0.480 14 I N 1.400 121.982 120.570 0.020 0.000 2.593 14 I HA 0.013 4.183 4.170 0.001 0.000 0.304 14 I C -0.060 176.067 176.117 0.015 0.000 1.176 14 I CA 0.410 61.721 61.300 0.018 0.000 1.533 14 I CB -0.352 37.666 38.000 0.029 0.000 1.492 14 I HN 0.156 nan 8.210 nan 0.000 0.704 15 G N 3.326 112.132 108.800 0.010 0.000 2.519 15 G HA2 0.341 4.302 3.960 0.001 0.000 0.292 15 G HA3 0.341 4.302 3.960 0.001 0.000 0.292 15 G C -0.224 174.679 174.900 0.005 0.000 1.507 15 G CA -0.203 44.902 45.100 0.008 0.000 0.806 15 G HN 0.981 nan 8.290 nan 0.000 0.523 16 S N -0.529 115.173 115.700 0.004 0.000 3.608 16 S HA -0.058 4.413 4.470 0.001 0.000 0.382 16 S C 0.214 174.814 174.600 0.001 0.000 0.945 16 S CA 1.838 60.039 58.200 0.003 0.000 1.256 16 S CB -2.094 61.108 63.200 0.003 0.000 0.913 16 S HN 2.156 nan 8.310 nan 0.000 0.518 17 M N -1.006 118.594 119.600 0.000 0.000 3.225 17 M HA -0.005 4.475 4.480 0.001 0.000 0.174 17 M C 0.234 176.532 176.300 -0.003 0.000 0.555 17 M CA 0.156 55.455 55.300 -0.002 0.000 0.998 17 M CB -0.368 32.230 32.600 -0.002 0.000 1.133 17 M HN 0.543 nan 8.290 nan 0.000 0.588 18 S N -1.439 114.258 115.700 -0.006 0.000 2.660 18 S HA 0.350 4.821 4.470 0.001 0.000 0.262 18 S C 0.528 175.120 174.600 -0.013 0.000 1.006 18 S CA 0.682 58.877 58.200 -0.010 0.000 1.174 18 S CB 0.788 63.983 63.200 -0.009 0.000 0.939 18 S HN 1.567 nan 8.310 nan 0.000 0.438 19 G N 2.357 111.150 108.800 -0.011 0.000 2.632 19 G HA2 -0.201 3.759 3.960 0.001 0.000 0.322 19 G HA3 -0.201 3.759 3.960 0.001 0.000 0.322 19 G C -0.400 174.490 174.900 -0.016 0.000 1.326 19 G CA 0.912 46.005 45.100 -0.012 0.000 0.986 19 G HN 1.041 nan 8.290 nan 0.000 0.541 20 L N -0.819 120.393 121.223 -0.019 0.000 2.469 20 L HA 0.692 5.033 4.340 0.001 0.000 0.256 20 L C 0.370 177.223 176.870 -0.028 0.000 1.006 20 L CA 1.145 55.971 54.840 -0.023 0.000 0.832 20 L CB 1.873 43.920 42.059 -0.019 0.000 1.421 20 L HN 2.910 nan 8.230 nan 0.000 0.410 21 G N 1.789 110.568 108.800 -0.035 0.000 3.277 21 G HA2 -0.059 3.901 3.960 0.001 0.000 0.684 21 G HA3 -0.059 3.901 3.960 0.001 0.000 0.684 21 G C -0.267 174.604 174.900 -0.049 0.000 0.923 21 G CA -0.297 44.779 45.100 -0.041 0.000 0.779 21 G HN 1.349 nan 8.290 nan 0.000 0.508 22 c N 0.000 118.559 118.600 -0.068 0.000 0.000 22 c HA 0.000 4.570 4.570 0.001 0.000 0.000 22 c CA 0.000 56.280 56.329 -0.082 0.000 0.000 22 c CB 0.000 42.427 42.510 -0.138 0.000 0.000 22 c HN 0.000 nan 8.230 nan 0.000 0.000