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 1om9_1_P DATA FIRST_RESID 3 DATA SEQUENCE DDFGGFEAAE T 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.203 176.300 -0.162 0.000 2.045 3 D CA 0.000 53.929 54.000 -0.119 0.000 0.868 3 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 4 D N 1.478 121.817 120.400 -0.101 0.000 2.348 4 D HA 0.283 4.923 4.640 0.000 0.000 0.249 4 D C -0.006 176.222 176.300 -0.119 0.000 1.110 4 D CA -0.071 53.908 54.000 -0.035 0.000 0.967 4 D CB 0.939 41.758 40.800 0.032 0.000 1.139 4 D HN 0.148 nan 8.370 nan 0.000 0.466 5 F N 0.067 119.980 119.950 -0.063 0.000 2.375 5 F HA 0.318 4.845 4.527 0.000 0.000 0.333 5 F C 1.465 177.195 175.800 -0.116 0.000 1.104 5 F CA -0.170 57.768 58.000 -0.104 0.000 1.149 5 F CB 1.113 40.027 39.000 -0.144 0.000 1.190 5 F HN 0.205 nan 8.300 nan 0.000 0.533 6 G N 0.861 109.680 108.800 0.032 0.000 2.570 6 G HA2 0.424 4.384 3.960 0.000 0.000 0.276 6 G HA3 0.424 4.384 3.960 0.000 0.000 0.276 6 G C 0.141 174.997 174.900 -0.073 0.000 1.346 6 G CA -0.296 44.792 45.100 -0.021 0.000 1.034 6 G HN 0.910 nan 8.290 nan 0.000 0.512 7 G N -1.814 106.946 108.800 -0.067 0.000 2.562 7 G HA2 0.472 4.432 3.960 0.000 0.000 0.275 7 G HA3 0.472 4.432 3.960 0.000 0.000 0.275 7 G C -0.827 173.980 174.900 -0.154 0.000 1.196 7 G CA -0.718 44.344 45.100 -0.063 0.000 0.908 7 G HN 0.300 nan 8.290 nan 0.000 0.524 8 F N 0.613 120.585 119.950 0.035 0.000 2.456 8 F HA 0.237 4.764 4.527 0.000 0.000 0.358 8 F C 0.949 176.764 175.800 0.024 0.000 1.095 8 F CA -0.039 57.977 58.000 0.027 0.000 1.216 8 F CB 1.086 40.091 39.000 0.007 0.000 1.125 8 F HN 0.178 nan 8.300 nan 0.000 0.549 9 E N 2.274 122.575 120.200 0.168 0.000 2.242 9 E HA 0.718 5.068 4.350 0.000 0.000 0.275 9 E C -0.375 176.296 176.600 0.119 0.000 1.002 9 E CA -0.574 55.894 56.400 0.112 0.000 0.841 9 E CB 2.000 31.739 29.700 0.066 0.000 1.109 9 E HN 0.631 nan 8.360 nan 0.000 0.394 10 A N 0.960 123.829 122.820 0.081 0.000 2.486 10 A HA 0.841 5.161 4.320 0.000 0.000 0.277 10 A C -0.978 176.630 177.584 0.041 0.000 1.282 10 A CA -0.298 51.775 52.037 0.060 0.000 0.784 10 A CB 1.089 20.117 19.000 0.047 0.000 1.350 10 A HN 0.570 nan 8.150 nan 0.000 0.454 11 A N -0.294 122.545 122.820 0.031 0.000 2.303 11 A HA 0.605 4.925 4.320 0.000 0.000 0.317 11 A C -0.373 177.223 177.584 0.019 0.000 1.149 11 A CA -0.472 51.579 52.037 0.024 0.000 0.822 11 A CB -0.140 18.871 19.000 0.020 0.000 1.131 11 A HN 0.728 nan 8.150 nan 0.000 0.493 12 E N 1.558 121.768 120.200 0.017 0.000 2.603 12 E HA 0.137 4.487 4.350 0.000 0.000 0.242 12 E C 0.191 176.797 176.600 0.011 0.000 1.083 12 E CA 0.710 57.118 56.400 0.013 0.000 0.950 12 E CB 0.035 29.742 29.700 0.012 0.000 0.952 12 E HN 0.596 nan 8.360 nan 0.000 0.498 13 T N 0.000 114.560 114.554 0.010 0.000 0.000 13 T HA 0.000 4.350 4.350 0.000 0.000 0.000 13 T CA 0.000 62.104 62.100 0.007 0.000 0.000 13 T CB 0.000 68.871 68.868 0.006 0.000 0.000 13 T HN 0.000 nan 8.240 nan 0.000 0.000