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 3dne_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 0.000 174.752 174.700 0.087 0.000 1.109 5 T CA 0.000 62.150 62.100 0.083 0.000 1.349 5 T CB 0.000 68.944 68.868 0.127 0.000 0.612 6 T N 0.569 115.179 114.554 0.093 0.000 2.788 6 T HA -0.071 4.281 4.350 0.004 0.000 0.268 6 T C 1.408 176.187 174.700 0.132 0.000 1.044 6 T CA 1.920 64.073 62.100 0.088 0.000 1.139 6 T CB -0.655 68.251 68.868 0.064 0.000 0.867 6 T HN 0.663 nan 8.240 nan 0.000 0.454 7 Y N 2.372 122.715 120.300 0.072 0.000 2.128 7 Y HA -0.066 4.485 4.550 0.002 0.000 0.284 7 Y C 2.529 178.512 175.900 0.138 0.000 1.154 7 Y CA 1.010 59.180 58.100 0.117 0.000 1.149 7 Y CB -0.786 37.719 38.460 0.075 0.000 0.976 7 Y HN 0.168 nan 8.280 nan 0.000 0.505 8 A N 0.143 122.926 122.820 -0.063 0.000 1.933 8 A HA -0.170 4.152 4.320 0.004 0.000 0.218 8 A C 1.902 179.408 177.584 -0.129 0.000 1.175 8 A CA 1.899 53.840 52.037 -0.159 0.000 0.628 8 A CB -0.789 18.211 19.000 -0.000 0.000 0.814 8 A HN 0.573 nan 8.150 nan 0.000 0.444 9 D N -1.184 119.198 120.400 -0.030 0.000 2.144 9 D HA -0.102 4.541 4.640 0.004 0.000 0.200 9 D C 1.556 177.865 176.300 0.015 0.000 0.978 9 D CA 0.937 54.935 54.000 -0.004 0.000 0.833 9 D CB -0.373 40.446 40.800 0.033 0.000 0.961 9 D HN 0.434 nan 8.370 nan 0.000 0.470 10 F N 1.669 121.539 119.950 -0.134 0.000 2.075 10 F HA -0.154 4.375 4.527 0.003 0.000 0.297 10 F C 2.071 177.768 175.800 -0.172 0.000 1.113 10 F CA 0.906 58.828 58.000 -0.130 0.000 1.218 10 F CB -0.251 38.682 39.000 -0.112 0.000 0.984 10 F HN -0.161 nan 8.300 nan 0.000 0.472 11 I N 0.526 120.854 120.570 -0.403 0.000 2.454 11 I HA -0.193 3.980 4.170 0.004 0.000 0.254 11 I C 2.432 178.341 176.117 -0.348 0.000 1.156 11 I CA 1.431 62.434 61.300 -0.495 0.000 1.433 11 I CB -2.059 35.618 38.000 -0.539 0.000 1.082 11 I HN 0.245 nan 8.210 nan 0.000 0.432 12 A N 0.280 122.950 122.820 -0.250 0.000 2.218 12 A HA 0.062 4.384 4.320 0.004 0.000 0.209 12 A C 1.443 178.931 177.584 -0.159 0.000 1.168 12 A CA 0.369 52.306 52.037 -0.167 0.000 0.804 12 A CB -0.329 18.605 19.000 -0.110 0.000 0.834 12 A HN 0.481 nan 8.150 nan 0.000 0.482 13 S N -1.370 114.204 115.700 -0.209 0.000 2.645 13 S HA 0.468 4.940 4.470 0.004 0.000 0.266 13 S C 1.050 175.545 174.600 -0.174 0.000 1.258 13 S CA 0.075 58.185 58.200 -0.151 0.000 0.990 13 S CB 1.235 64.369 63.200 -0.110 0.000 0.967 13 S HN 0.501 nan 8.310 nan 0.000 0.556 14 G N -0.338 108.395 108.800 -0.111 0.000 3.181 14 G HA2 0.162 4.125 3.960 0.004 0.000 0.219 14 G HA3 0.162 4.125 3.960 0.004 0.000 0.219 14 G C 0.639 175.481 174.900 -0.097 0.000 1.182 14 G CA -0.515 44.526 45.100 -0.099 0.000 0.791 14 G HN 0.644 nan 8.290 nan 0.000 0.537 15 R N 0.529 120.955 120.500 -0.123 0.000 2.767 15 R HA 0.113 4.455 4.340 0.004 0.000 0.377 15 R C 1.255 177.485 176.300 -0.118 0.000 1.151 15 R CA 0.407 56.471 56.100 -0.060 0.000 1.046 15 R CB 0.320 30.648 30.300 0.046 0.000 1.404 15 R HN 0.322 nan 8.270 nan 0.000 0.580 16 T N -3.976 110.413 114.554 -0.276 0.000 3.022 16 T HA 0.146 4.498 4.350 0.004 0.000 0.250 16 T C 1.065 175.708 174.700 -0.094 0.000 1.060 16 T CA -0.010 61.882 62.100 -0.347 0.000 1.013 16 T CB 0.732 69.235 68.868 -0.607 0.000 0.982 16 T HN 0.181 nan 8.240 nan 0.000 0.508 17 G N 0.944 109.702 108.800 -0.069 0.000 2.543 17 G HA2 0.523 4.486 3.960 0.004 0.000 0.290 17 G HA3 0.523 4.486 3.960 0.004 0.000 0.290 17 G C -0.488 174.418 174.900 0.011 0.000 1.310 17 G CA -1.218 43.868 45.100 -0.022 0.000 1.025 17 G HN 0.395 nan 8.290 nan 0.000 0.502 18 R N -0.305 120.203 120.500 0.013 0.000 2.570 18 R HA 0.132 4.474 4.340 0.004 0.000 0.277 18 R C 0.005 176.316 176.300 0.019 0.000 1.039 18 R CA 0.412 56.526 56.100 0.022 0.000 1.065 18 R CB 0.471 30.781 30.300 0.017 0.000 0.964 18 R HN 0.364 nan 8.270 nan 0.000 0.428 19 R N 2.291 122.808 120.500 0.028 0.000 2.294 19 R HA 0.137 4.479 4.340 0.004 0.000 0.319 19 R C -0.368 175.941 176.300 0.016 0.000 0.984 19 R CA -0.508 55.606 56.100 0.023 0.000 0.861 19 R CB 1.089 31.410 30.300 0.036 0.000 1.104 19 R HN 0.624 nan 8.270 nan 0.000 0.451 20 N N 1.041 119.744 118.700 0.005 0.000 2.492 20 N HA 0.115 4.857 4.740 0.004 0.000 0.262 20 N C -0.178 175.330 175.510 -0.004 0.000 1.202 20 N CA -0.293 52.756 53.050 -0.001 0.000 0.926 20 N CB 0.845 39.323 38.487 -0.016 0.000 1.078 20 N HN 0.578 nan 8.380 nan 0.000 0.454 21 A N 1.667 124.490 122.820 0.005 0.000 2.466 21 A HA 0.324 4.646 4.320 0.004 0.000 0.238 21 A C 0.204 177.763 177.584 -0.041 0.000 1.074 21 A CA -0.161 51.882 52.037 0.010 0.000 0.774 21 A CB -0.183 18.851 19.000 0.056 0.000 1.015 21 A HN 0.676 nan 8.150 nan 0.000 0.498 22 I N -1.144 119.400 120.570 -0.044 0.000 2.982 22 I HA 0.824 4.997 4.170 0.004 0.000 0.312 22 I C 0.159 176.220 176.117 -0.095 0.000 1.041 22 I CA -0.552 60.667 61.300 -0.134 0.000 1.053 22 I CB 1.707 39.659 38.000 -0.080 0.000 1.248 22 I HN 0.871 nan 8.210 nan 0.000 0.471 23 H N -0.425 118.648 119.070 0.004 0.000 2.932 23 H HA 0.565 5.122 4.556 0.002 0.000 0.307 23 H C -1.293 174.037 175.328 0.003 0.000 1.391 23 H CA -0.754 55.296 56.048 0.004 0.000 1.130 23 H CB 1.643 31.407 29.762 0.003 0.000 1.836 23 H HN 0.913 nan 8.280 nan 0.000 0.522 24 D N 0.000 120.524 120.400 0.207 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.074 54.000 0.124 0.000 0.000 24 D CB 0.000 40.881 40.800 0.136 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000