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 1ctp_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTXADFIASG RTGRRNAI 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 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.112 62.100 0.019 0.000 1.349 5 T CB 0.000 68.870 68.868 0.003 0.000 0.612 9 D N -0.495 119.954 120.400 0.082 0.000 2.234 9 D HA 0.052 4.692 4.640 0.000 0.000 0.205 9 D C 1.390 177.765 176.300 0.125 0.000 0.962 9 D CA 1.345 55.393 54.000 0.080 0.000 0.855 9 D CB -0.142 40.706 40.800 0.081 0.000 0.951 9 D HN 0.449 nan 8.370 nan 0.000 0.500 10 F N 1.365 121.315 119.950 -0.000 0.000 2.335 10 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 10 F C 1.542 177.342 175.800 -0.000 0.000 1.091 10 F CA 0.579 58.579 58.000 -0.000 0.000 1.399 10 F CB -0.058 38.942 39.000 -0.000 0.000 1.067 10 F HN -0.134 nan 8.300 nan 0.000 0.520 11 I N -0.654 119.904 120.570 -0.021 0.000 3.749 11 I HA 0.383 4.553 4.170 0.000 0.000 0.314 11 I C 1.322 177.338 176.117 -0.168 0.000 1.278 11 I CA 0.792 61.966 61.300 -0.210 0.000 1.158 11 I CB -1.017 36.953 38.000 -0.050 0.000 1.018 11 I HN 0.082 nan 8.210 nan 0.000 0.435 12 A N 0.038 122.782 122.820 -0.126 0.000 2.324 12 A HA 0.365 4.685 4.320 0.000 0.000 0.220 12 A C 1.448 178.975 177.584 -0.095 0.000 1.209 12 A CA 0.425 52.413 52.037 -0.082 0.000 0.918 12 A CB -0.290 18.691 19.000 -0.031 0.000 0.959 12 A HN 0.480 nan 8.150 nan 0.000 0.507 13 S N -0.958 114.659 115.700 -0.138 0.000 2.640 13 S HA 0.449 4.919 4.470 0.000 0.000 0.262 13 S C 1.273 175.795 174.600 -0.130 0.000 1.232 13 S CA 0.255 58.391 58.200 -0.107 0.000 0.988 13 S CB 0.834 63.986 63.200 -0.079 0.000 1.034 13 S HN 0.562 nan 8.310 nan 0.000 0.569 14 G N -0.292 108.457 108.800 -0.084 0.000 2.777 14 G HA2 0.044 4.004 3.960 0.000 0.000 0.211 14 G HA3 0.044 4.004 3.960 0.000 0.000 0.211 14 G C 0.924 175.755 174.900 -0.115 0.000 1.149 14 G CA -0.509 44.537 45.100 -0.090 0.000 0.785 14 G HN 0.708 nan 8.290 nan 0.000 0.536 15 R N 1.580 122.009 120.500 -0.117 0.000 3.385 15 R HA 0.037 4.377 4.340 0.000 0.000 0.236 15 R C 1.234 177.447 176.300 -0.146 0.000 1.663 15 R CA 0.892 56.950 56.100 -0.069 0.000 1.444 15 R CB -0.900 29.431 30.300 0.051 0.000 1.218 15 R HN 0.356 nan 8.270 nan 0.000 0.575 16 T N -3.618 110.764 114.554 -0.286 0.000 3.065 16 T HA 0.105 4.455 4.350 0.000 0.000 0.252 16 T C 1.174 175.848 174.700 -0.043 0.000 1.099 16 T CA 0.135 62.062 62.100 -0.289 0.000 1.063 16 T CB 0.511 69.082 68.868 -0.495 0.000 0.948 16 T HN 0.276 nan 8.240 nan 0.000 0.506 17 G N 0.945 109.723 108.800 -0.037 0.000 2.525 17 G HA2 0.527 4.487 3.960 0.000 0.000 0.287 17 G HA3 0.527 4.487 3.960 0.000 0.000 0.287 17 G C -0.514 174.401 174.900 0.025 0.000 1.350 17 G CA -1.287 43.812 45.100 -0.002 0.000 1.039 17 G HN 0.347 nan 8.290 nan 0.000 0.513 18 R N -0.299 120.214 120.500 0.022 0.000 2.538 18 R HA 0.186 4.526 4.340 0.000 0.000 0.282 18 R C -0.166 176.148 176.300 0.025 0.000 1.009 18 R CA 0.290 56.406 56.100 0.026 0.000 1.063 18 R CB 0.386 30.696 30.300 0.018 0.000 0.945 18 R HN 0.364 nan 8.270 nan 0.000 0.414 19 R N 2.087 122.606 120.500 0.032 0.000 2.428 19 R HA 0.253 4.593 4.340 0.000 0.000 0.294 19 R C 0.172 176.484 176.300 0.021 0.000 1.000 19 R CA -0.730 55.387 56.100 0.028 0.000 0.960 19 R CB 0.568 30.891 30.300 0.039 0.000 1.076 19 R HN 0.493 nan 8.270 nan 0.000 0.475 20 N N 0.240 118.950 118.700 0.016 0.000 2.322 20 N HA 0.385 5.125 4.740 0.000 0.000 0.270 20 N C -0.351 175.166 175.510 0.012 0.000 1.286 20 N CA -0.069 52.988 53.050 0.012 0.000 0.948 20 N CB 0.826 39.319 38.487 0.009 0.000 1.164 20 N HN 0.643 nan 8.380 nan 0.000 0.551 21 A N -0.070 122.756 122.820 0.009 0.000 2.326 21 A HA 0.700 5.020 4.320 0.000 0.000 0.303 21 A C 0.267 177.856 177.584 0.008 0.000 1.164 21 A CA -0.596 51.446 52.037 0.009 0.000 0.929 21 A CB 0.456 19.460 19.000 0.007 0.000 1.363 21 A HN 0.655 nan 8.150 nan 0.000 0.498 22 I N 0.000 120.574 120.570 0.007 0.000 0.000 22 I HA 0.000 4.170 4.170 0.000 0.000 0.000 22 I CA 0.000 61.304 61.300 0.006 0.000 0.000 22 I CB 0.000 38.004 38.000 0.006 0.000 0.000 22 I HN 0.000 nan 8.210 nan 0.000 0.000