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 3kut_1_C DATA FIRST_RESID 110 DATA SEQUENCE NLNPNAAEFV PGVKYG 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 110 N HA 0.000 nan 4.740 nan 0.000 0.220 110 N C 0.000 175.510 175.510 0.000 0.000 1.280 110 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 110 N CB 0.000 38.487 38.487 0.000 0.000 1.341 111 L N 0.577 121.801 121.223 0.001 0.000 2.375 111 L HA 0.576 4.912 4.340 -0.007 0.000 0.271 111 L C 0.378 177.250 176.870 0.004 0.000 1.107 111 L CA -0.979 53.862 54.840 0.002 0.000 0.806 111 L CB 1.488 43.548 42.059 0.001 0.000 1.146 111 L HN 0.737 nan 8.230 nan 0.000 0.447 112 N N 3.291 121.994 118.700 0.006 0.000 2.558 112 N HA 0.294 5.030 4.740 -0.007 0.000 0.242 112 N C -1.809 173.707 175.510 0.010 0.000 0.979 112 N CA -1.921 51.133 53.050 0.008 0.000 0.931 112 N CB 1.290 39.782 38.487 0.009 0.000 1.122 112 N HN 0.246 nan 8.380 nan 0.000 0.508 113 P HA 0.050 nan 4.420 nan 0.000 0.242 113 P C -0.154 177.154 177.300 0.013 0.000 1.197 113 P CA 0.525 63.632 63.100 0.011 0.000 0.765 113 P CB 0.440 32.145 31.700 0.009 0.000 0.936 114 N N 0.103 118.810 118.700 0.012 0.000 2.322 114 N HA 0.115 4.851 4.740 -0.007 0.000 0.194 114 N C 0.681 176.201 175.510 0.016 0.000 1.126 114 N CA -0.021 53.036 53.050 0.012 0.000 0.845 114 N CB 0.153 38.646 38.487 0.009 0.000 0.976 114 N HN 0.117 nan 8.380 nan 0.000 0.475 115 A N 0.982 123.814 122.820 0.020 0.000 2.520 115 A HA 0.402 4.718 4.320 -0.007 0.000 0.235 115 A C 0.682 178.286 177.584 0.033 0.000 1.065 115 A CA -0.258 51.794 52.037 0.026 0.000 0.764 115 A CB 0.125 19.142 19.000 0.029 0.000 1.002 115 A HN 0.292 nan 8.150 nan 0.000 0.502 116 A N 1.821 124.664 122.820 0.038 0.000 2.540 116 A HA 0.352 4.668 4.320 -0.007 0.000 0.239 116 A C 0.512 178.136 177.584 0.067 0.000 1.061 116 A CA 0.208 52.270 52.037 0.043 0.000 0.758 116 A CB -0.222 18.803 19.000 0.042 0.000 0.991 116 A HN 0.919 nan 8.150 nan 0.000 0.502 117 E N 1.083 121.316 120.200 0.054 0.000 2.415 117 E HA 0.187 4.533 4.350 -0.007 0.000 0.263 117 E C -0.555 176.112 176.600 0.112 0.000 0.995 117 E CA 0.065 56.510 56.400 0.076 0.000 0.915 117 E CB 0.192 29.911 29.700 0.032 0.000 0.951 117 E HN 0.449 nan 8.360 nan 0.000 0.449 118 F N 5.063 125.028 119.950 0.025 0.000 2.456 118 F HA 0.278 4.795 4.527 -0.016 0.000 0.358 118 F C -0.804 175.032 175.800 0.060 0.000 1.095 118 F CA -0.549 57.472 58.000 0.035 0.000 1.216 118 F CB 0.701 39.722 39.000 0.034 0.000 1.125 118 F HN 0.153 nan 8.300 nan 0.000 0.549 119 V N 8.285 127.713 119.914 -0.811 0.000 2.293 119 V HA 0.308 4.424 4.120 -0.007 0.000 0.275 119 V C -2.039 173.569 176.094 -0.810 0.000 1.021 119 V CA -1.604 60.370 62.300 -0.542 0.000 0.815 119 V CB 0.709 32.352 31.823 -0.300 0.000 1.025 119 V HN 0.660 nan 8.190 nan 0.000 0.448 120 P HA 0.213 nan 4.420 nan 0.000 0.271 120 P C 0.665 177.937 177.300 -0.047 0.000 1.218 120 P CA -0.072 62.894 63.100 -0.223 0.000 0.780 120 P CB 0.788 32.515 31.700 0.045 0.000 0.901 121 G N 1.285 110.076 108.800 -0.015 0.000 3.102 121 G HA2 0.391 4.347 3.960 -0.007 0.000 0.264 121 G HA3 0.391 4.347 3.960 -0.007 0.000 0.264 121 G C 0.163 175.056 174.900 -0.011 0.000 0.788 121 G CA -0.235 44.875 45.100 0.015 0.000 2.029 121 G HN 0.469 nan 8.290 nan 0.000 0.608 122 V N -2.174 117.694 119.914 -0.075 0.000 3.158 122 V HA 0.684 4.800 4.120 -0.007 0.000 0.315 122 V C -0.138 175.818 176.094 -0.229 0.000 1.148 122 V CA -1.895 60.287 62.300 -0.197 0.000 1.042 122 V CB 1.747 33.369 31.823 -0.334 0.000 1.101 122 V HN 0.184 nan 8.190 nan 0.000 0.448 123 K N 0.871 121.146 120.400 -0.209 0.000 2.249 123 K HA 0.481 4.797 4.320 -0.007 0.000 0.280 123 K C -1.683 174.758 176.600 -0.265 0.000 1.033 123 K CA -0.019 56.195 56.287 -0.122 0.000 0.946 123 K CB 0.754 33.220 32.500 -0.056 0.000 1.005 123 K HN 0.677 nan 8.250 nan 0.000 0.469 124 Y N 1.076 121.368 120.300 -0.014 0.000 2.356 124 Y HA 0.414 4.970 4.550 0.009 0.000 0.334 124 Y C 0.804 176.699 175.900 -0.009 0.000 0.958 124 Y CA -0.107 57.986 58.100 -0.013 0.000 1.196 124 Y CB 1.634 40.083 38.460 -0.019 0.000 1.137 124 Y HN 0.894 nan 8.280 nan 0.000 0.485 125 G N 0.000 108.859 108.800 0.098 0.000 5.446 125 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 125 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 125 G CA 0.000 45.139 45.100 0.065 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925