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 3kkv_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.761 174.700 0.101 0.000 1.109 5 T CA 0.000 62.154 62.100 0.091 0.000 1.349 5 T CB 0.000 68.945 68.868 0.129 0.000 0.612 6 T N 0.452 115.068 114.554 0.103 0.000 2.788 6 T HA -0.069 4.278 4.350 -0.006 0.000 0.268 6 T C 1.404 176.195 174.700 0.152 0.000 1.044 6 T CA 1.975 64.136 62.100 0.102 0.000 1.139 6 T CB -0.670 68.243 68.868 0.074 0.000 0.867 6 T HN 0.647 nan 8.240 nan 0.000 0.454 7 Y N 2.338 122.677 120.300 0.066 0.000 2.128 7 Y HA -0.085 4.462 4.550 -0.004 0.000 0.284 7 Y C 2.543 178.523 175.900 0.133 0.000 1.154 7 Y CA 1.082 59.244 58.100 0.103 0.000 1.149 7 Y CB -0.802 37.697 38.460 0.064 0.000 0.976 7 Y HN 0.168 nan 8.280 nan 0.000 0.505 8 A N 0.278 123.126 122.820 0.047 0.000 1.940 8 A HA -0.211 4.105 4.320 -0.006 0.000 0.219 8 A C 1.923 179.456 177.584 -0.085 0.000 1.176 8 A CA 2.069 54.066 52.037 -0.067 0.000 0.631 8 A CB -0.887 18.149 19.000 0.061 0.000 0.814 8 A HN 0.592 nan 8.150 nan 0.000 0.446 9 D N -1.270 119.127 120.400 -0.004 0.000 2.144 9 D HA -0.113 4.524 4.640 -0.006 0.000 0.200 9 D C 1.598 177.900 176.300 0.005 0.000 0.978 9 D CA 1.190 55.193 54.000 0.006 0.000 0.833 9 D CB -0.403 40.422 40.800 0.042 0.000 0.961 9 D HN 0.489 nan 8.370 nan 0.000 0.470 10 F N 1.552 121.428 119.950 -0.122 0.000 2.113 10 F HA -0.134 4.387 4.527 -0.010 0.000 0.297 10 F C 2.046 177.744 175.800 -0.171 0.000 1.103 10 F CA 0.909 58.835 58.000 -0.123 0.000 1.248 10 F CB -0.131 38.808 39.000 -0.101 0.000 0.999 10 F HN -0.178 nan 8.300 nan 0.000 0.475 11 I N 0.877 121.237 120.570 -0.350 0.000 2.423 11 I HA -0.225 3.941 4.170 -0.006 0.000 0.254 11 I C 2.461 178.383 176.117 -0.326 0.000 1.151 11 I CA 1.437 62.478 61.300 -0.432 0.000 1.421 11 I CB -2.216 35.498 38.000 -0.477 0.000 1.079 11 I HN 0.291 nan 8.210 nan 0.000 0.431 12 A N 0.362 123.037 122.820 -0.243 0.000 2.218 12 A HA 0.063 4.379 4.320 -0.006 0.000 0.209 12 A C 1.474 178.957 177.584 -0.168 0.000 1.168 12 A CA 0.375 52.312 52.037 -0.166 0.000 0.804 12 A CB -0.330 18.607 19.000 -0.105 0.000 0.834 12 A HN 0.491 nan 8.150 nan 0.000 0.482 13 S N -1.260 114.299 115.700 -0.236 0.000 2.624 13 S HA 0.453 4.919 4.470 -0.006 0.000 0.263 13 S C 1.022 175.494 174.600 -0.214 0.000 1.287 13 S CA 0.089 58.168 58.200 -0.201 0.000 0.990 13 S CB 1.231 64.310 63.200 -0.201 0.000 0.950 13 S HN 0.516 nan 8.310 nan 0.000 0.561 14 G N -0.399 108.313 108.800 -0.146 0.000 3.284 14 G HA2 0.221 4.178 3.960 -0.006 0.000 0.236 14 G HA3 0.221 4.178 3.960 -0.006 0.000 0.236 14 G C 0.494 175.323 174.900 -0.118 0.000 1.158 14 G CA -0.603 44.425 45.100 -0.120 0.000 0.774 14 G HN 0.675 nan 8.290 nan 0.000 0.545 15 R N 0.403 120.805 120.500 -0.162 0.000 2.834 15 R HA 0.151 4.488 4.340 -0.006 0.000 0.362 15 R C 1.231 177.430 176.300 -0.169 0.000 1.147 15 R CA 0.272 56.310 56.100 -0.105 0.000 1.125 15 R CB 0.362 30.652 30.300 -0.018 0.000 1.361 15 R HN 0.254 nan 8.270 nan 0.000 0.598 16 T N -3.884 110.502 114.554 -0.280 0.000 3.022 16 T HA 0.150 4.496 4.350 -0.006 0.000 0.250 16 T C 1.088 175.752 174.700 -0.060 0.000 1.060 16 T CA 0.056 61.974 62.100 -0.304 0.000 1.013 16 T CB 0.690 69.269 68.868 -0.482 0.000 0.982 16 T HN 0.227 nan 8.240 nan 0.000 0.508 17 G N 0.954 109.723 108.800 -0.051 0.000 2.543 17 G HA2 0.524 4.480 3.960 -0.006 0.000 0.290 17 G HA3 0.524 4.480 3.960 -0.006 0.000 0.290 17 G C -0.539 174.371 174.900 0.017 0.000 1.310 17 G CA -1.293 43.801 45.100 -0.011 0.000 1.025 17 G HN 0.392 nan 8.290 nan 0.000 0.502 18 R N -0.107 120.404 120.500 0.018 0.000 2.538 18 R HA 0.093 4.430 4.340 -0.006 0.000 0.282 18 R C -0.048 176.265 176.300 0.023 0.000 1.009 18 R CA 0.460 56.575 56.100 0.025 0.000 1.063 18 R CB 0.422 30.734 30.300 0.020 0.000 0.945 18 R HN 0.345 nan 8.270 nan 0.000 0.414 19 R N 2.398 122.917 120.500 0.031 0.000 2.265 19 R HA 0.179 4.515 4.340 -0.006 0.000 0.319 19 R C -0.275 176.040 176.300 0.025 0.000 1.006 19 R CA -0.749 55.368 56.100 0.029 0.000 0.880 19 R CB 0.797 31.121 30.300 0.040 0.000 1.077 19 R HN 0.477 nan 8.270 nan 0.000 0.454 20 N N 1.170 119.882 118.700 0.020 0.000 2.503 20 N HA 0.173 4.910 4.740 -0.006 0.000 0.267 20 N C -0.227 175.301 175.510 0.029 0.000 1.214 20 N CA -0.108 52.956 53.050 0.023 0.000 0.959 20 N CB 1.071 39.568 38.487 0.017 0.000 1.142 20 N HN 0.635 nan 8.380 nan 0.000 0.455 21 A N 0.871 123.717 122.820 0.044 0.000 2.366 21 A HA 0.506 4.822 4.320 -0.006 0.000 0.249 21 A C 0.248 177.869 177.584 0.062 0.000 1.084 21 A CA -0.227 51.845 52.037 0.059 0.000 0.794 21 A CB -0.158 18.888 19.000 0.077 0.000 1.034 21 A HN 0.668 nan 8.150 nan 0.000 0.491 22 I N -2.027 118.578 120.570 0.059 0.000 2.957 22 I HA 0.939 5.105 4.170 -0.006 0.000 0.310 22 I C -0.316 175.852 176.117 0.084 0.000 1.063 22 I CA -0.787 60.513 61.300 0.001 0.000 1.033 22 I CB 2.015 40.000 38.000 -0.026 0.000 1.230 22 I HN 0.986 nan 8.210 nan 0.000 0.447 23 H N -1.283 117.789 119.070 0.004 0.000 2.904 23 H HA 0.533 5.089 4.556 0.001 0.000 0.290 23 H C -1.541 173.789 175.328 0.003 0.000 1.437 23 H CA -1.028 55.022 56.048 0.003 0.000 1.147 23 H CB 0.133 29.896 29.762 0.003 0.000 1.824 23 H HN 0.549 nan 8.280 nan 0.000 0.505 24 D N 0.000 120.504 120.400 0.174 0.000 0.000 24 D HA 0.000 4.636 4.640 -0.006 0.000 0.000 24 D CA 0.000 54.059 54.000 0.099 0.000 0.000 24 D CB 0.000 40.853 40.800 0.088 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000