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 1jbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRcTKSIPPI cFPD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.945 174.900 0.074 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 R N 1.057 121.587 120.500 0.049 0.000 2.802 2 R HA -0.157 4.176 4.340 -0.012 0.000 0.264 2 R C -1.203 175.218 176.300 0.203 0.000 0.996 2 R CA 1.646 57.755 56.100 0.015 0.000 1.123 2 R CB 0.856 30.985 30.300 -0.284 0.000 0.996 2 R HN -0.217 8.392 8.270 0.013 -0.332 0.444 3 c N -1.177 117.518 118.600 0.159 0.000 2.782 3 c HA 0.315 5.223 4.570 0.278 -0.172 0.328 3 c C 0.315 174.505 174.090 0.168 0.000 1.145 3 c CA -1.492 54.953 56.329 0.192 0.000 1.358 3 c CB 3.155 45.726 42.510 0.101 0.000 1.841 3 c HN 0.334 8.606 8.230 0.069 0.000 0.477 4 T N 1.870 116.537 114.554 0.189 0.000 2.898 4 T HA 0.017 4.458 4.350 0.152 0.000 0.301 4 T C -0.307 174.437 174.700 0.075 0.000 1.049 4 T CA -0.216 61.967 62.100 0.140 0.000 1.095 4 T CB 1.039 69.979 68.868 0.121 0.000 0.976 4 T HN 0.404 8.637 8.240 0.187 0.120 0.539 5 K N -0.268 120.166 120.400 0.056 0.000 2.665 5 K HA 0.097 4.437 4.320 0.033 0.000 0.214 5 K C -0.928 175.689 176.600 0.028 0.000 1.032 5 K CA -0.427 55.881 56.287 0.035 0.000 1.198 5 K CB -1.610 30.906 32.500 0.027 0.000 0.941 5 K HN 0.369 8.655 8.250 0.061 0.000 0.491 6 S N -0.374 115.344 115.700 0.030 0.000 2.768 6 S HA 0.145 4.625 4.470 0.017 0.000 0.300 6 S C -0.817 173.792 174.600 0.016 0.000 1.122 6 S CA -1.060 57.152 58.200 0.020 0.000 0.995 6 S CB 1.903 65.114 63.200 0.018 0.000 1.195 6 S HN -0.724 7.488 8.310 0.039 0.122 0.547 7 I N -1.194 119.382 120.570 0.010 0.000 2.571 7 I HA 0.222 4.491 4.170 0.008 -0.094 0.286 7 I C -1.986 174.133 176.117 0.002 0.000 1.134 7 I CA -2.744 58.560 61.300 0.007 0.000 1.052 7 I CB 1.738 39.742 38.000 0.007 0.000 1.237 7 I HN 0.100 8.315 8.210 0.008 0.000 0.435 8 P HA 0.358 4.780 4.420 0.003 0.000 0.271 8 P C -2.647 174.654 177.300 0.002 0.000 1.216 8 P CA -1.546 61.554 63.100 0.001 0.000 0.771 8 P CB -0.416 31.282 31.700 -0.004 0.000 0.864 9 P HA -0.065 4.425 4.420 0.024 -0.056 0.271 9 P C -0.793 176.514 177.300 0.011 0.000 1.220 9 P CA -0.527 62.585 63.100 0.019 0.000 0.768 9 P CB 0.695 32.413 31.700 0.029 0.000 0.848 10 I N 5.787 126.360 120.570 0.006 0.000 2.281 10 I HA 0.063 4.203 4.170 -0.051 0.000 0.293 10 I C -0.275 175.833 176.117 -0.016 0.000 1.085 10 I CA -1.011 60.262 61.300 -0.045 0.000 1.257 10 I CB -0.096 37.837 38.000 -0.112 0.000 1.430 10 I HN 0.805 9.028 8.210 0.022 0.000 0.489 11 c N 8.143 126.748 118.600 0.007 0.000 2.452 11 c HA 0.267 5.137 4.570 0.239 -0.157 0.379 11 c C -0.076 174.054 174.090 0.066 0.000 1.275 11 c CA -0.068 56.326 56.329 0.108 0.000 2.056 11 c CB -0.965 41.594 42.510 0.082 0.000 2.506 11 c HN 0.341 8.564 8.230 -0.012 0.000 0.560 12 F N 4.812 124.762 119.950 -0.000 0.000 2.410 12 F HA 0.218 4.745 4.527 -0.000 0.000 0.334 12 F C 0.032 175.832 175.800 -0.000 0.000 1.134 12 F CA -1.867 56.133 58.000 -0.000 0.000 1.227 12 F CB -0.528 38.472 39.000 -0.000 0.000 1.194 12 F HN 0.831 9.408 8.300 0.682 0.132 0.571 13 P HA -0.175 4.281 4.420 0.061 0.000 0.221 13 P C -1.482 175.873 177.300 0.091 0.000 1.145 13 P CA 1.182 64.337 63.100 0.091 0.000 0.795 13 P CB -0.122 31.617 31.700 0.065 0.000 0.775 14 D N 0.000 120.473 120.400 0.121 0.000 6.856 14 D HA 0.000 4.670 4.640 0.050 0.000 0.175 14 D CA 0.000 54.041 54.000 0.069 0.000 0.868 14 D CB 0.000 40.827 40.800 0.045 0.000 0.688 14 D HN 0.000 8.442 8.370 0.189 0.041 0.683