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 2uw4_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 0.000 174.758 174.700 0.097 0.000 1.109 5 T CA 0.000 62.153 62.100 0.089 0.000 1.349 5 T CB 0.000 68.945 68.868 0.129 0.000 0.612 6 T N 0.478 115.092 114.554 0.100 0.000 2.708 6 T HA -0.076 4.274 4.350 0.001 0.000 0.266 6 T C 1.426 176.216 174.700 0.150 0.000 1.037 6 T CA 2.065 64.224 62.100 0.099 0.000 1.146 6 T CB -0.741 68.169 68.868 0.070 0.000 0.865 6 T HN 0.648 nan 8.240 nan 0.000 0.435 7 Y N 2.419 122.760 120.300 0.069 0.000 2.081 7 Y HA -0.197 4.353 4.550 -0.000 0.000 0.280 7 Y C 2.540 178.525 175.900 0.141 0.000 1.163 7 Y CA 1.245 59.413 58.100 0.113 0.000 1.135 7 Y CB -0.869 37.634 38.460 0.073 0.000 0.970 7 Y HN 0.178 nan 8.280 nan 0.000 0.498 8 A N 0.219 123.048 122.820 0.015 0.000 1.908 8 A HA -0.211 4.109 4.320 0.001 0.000 0.218 8 A C 1.971 179.498 177.584 -0.095 0.000 1.181 8 A CA 2.042 54.023 52.037 -0.095 0.000 0.627 8 A CB -0.900 18.124 19.000 0.039 0.000 0.818 8 A HN 0.608 nan 8.150 nan 0.000 0.445 9 D N -1.160 119.236 120.400 -0.008 0.000 2.117 9 D HA -0.125 4.516 4.640 0.001 0.000 0.197 9 D C 1.614 177.923 176.300 0.014 0.000 0.987 9 D CA 1.173 55.177 54.000 0.006 0.000 0.829 9 D CB -0.446 40.378 40.800 0.041 0.000 0.961 9 D HN 0.446 nan 8.370 nan 0.000 0.460 10 F N 1.828 121.706 119.950 -0.120 0.000 2.069 10 F HA -0.185 4.342 4.527 0.000 0.000 0.298 10 F C 2.129 177.830 175.800 -0.165 0.000 1.113 10 F CA 1.036 58.963 58.000 -0.121 0.000 1.214 10 F CB -0.303 38.635 39.000 -0.104 0.000 0.978 10 F HN -0.162 nan 8.300 nan 0.000 0.474 11 I N 0.655 120.991 120.570 -0.391 0.000 2.361 11 I HA -0.224 3.947 4.170 0.001 0.000 0.251 11 I C 2.510 178.425 176.117 -0.337 0.000 1.133 11 I CA 1.453 62.466 61.300 -0.478 0.000 1.413 11 I CB -2.041 35.654 38.000 -0.508 0.000 1.073 11 I HN 0.271 nan 8.210 nan 0.000 0.424 12 A N 0.404 123.079 122.820 -0.242 0.000 2.167 12 A HA 0.001 4.322 4.320 0.001 0.000 0.214 12 A C 1.507 178.997 177.584 -0.157 0.000 1.151 12 A CA 0.532 52.472 52.037 -0.162 0.000 0.735 12 A CB -0.427 18.511 19.000 -0.104 0.000 0.802 12 A HN 0.510 nan 8.150 nan 0.000 0.467 13 S N -1.283 114.292 115.700 -0.209 0.000 2.624 13 S HA 0.428 4.899 4.470 0.001 0.000 0.263 13 S C 1.134 175.624 174.600 -0.182 0.000 1.287 13 S CA 0.029 58.130 58.200 -0.164 0.000 0.990 13 S CB 1.210 64.327 63.200 -0.138 0.000 0.950 13 S HN 0.513 nan 8.310 nan 0.000 0.561 14 G N 0.031 108.761 108.800 -0.116 0.000 3.026 14 G HA2 0.086 4.047 3.960 0.001 0.000 0.208 14 G HA3 0.086 4.047 3.960 0.001 0.000 0.208 14 G C 0.708 175.549 174.900 -0.099 0.000 1.169 14 G CA -0.386 44.655 45.100 -0.098 0.000 0.788 14 G HN 0.601 nan 8.290 nan 0.000 0.533 15 R N 0.633 121.056 120.500 -0.130 0.000 2.700 15 R HA 0.113 4.453 4.340 0.001 0.000 0.377 15 R C 1.359 177.582 176.300 -0.129 0.000 1.130 15 R CA 0.497 56.556 56.100 -0.069 0.000 1.055 15 R CB -0.276 30.045 30.300 0.035 0.000 1.387 15 R HN 0.348 nan 8.270 nan 0.000 0.580 16 T N -3.589 110.792 114.554 -0.288 0.000 3.065 16 T HA 0.130 4.480 4.350 0.001 0.000 0.252 16 T C 1.138 175.786 174.700 -0.088 0.000 1.099 16 T CA 0.245 62.145 62.100 -0.333 0.000 1.063 16 T CB 0.527 69.083 68.868 -0.519 0.000 0.948 16 T HN 0.173 nan 8.240 nan 0.000 0.506 17 G N 1.039 109.800 108.800 -0.065 0.000 2.535 17 G HA2 0.504 4.464 3.960 0.001 0.000 0.282 17 G HA3 0.504 4.464 3.960 0.001 0.000 0.282 17 G C -0.460 174.447 174.900 0.011 0.000 1.350 17 G CA -1.232 43.855 45.100 -0.021 0.000 1.039 17 G HN 0.394 nan 8.290 nan 0.000 0.509 18 R N -0.214 120.293 120.500 0.012 0.000 2.537 18 R HA 0.170 4.511 4.340 0.001 0.000 0.280 18 R C -0.162 176.150 176.300 0.020 0.000 1.058 18 R CA 0.260 56.372 56.100 0.021 0.000 1.057 18 R CB 0.622 30.931 30.300 0.014 0.000 0.973 18 R HN 0.348 nan 8.270 nan 0.000 0.438 19 R N 2.282 122.799 120.500 0.028 0.000 2.255 19 R HA 0.185 4.526 4.340 0.001 0.000 0.326 19 R C -0.364 175.950 176.300 0.023 0.000 0.986 19 R CA -0.742 55.376 56.100 0.029 0.000 0.847 19 R CB 0.824 31.149 30.300 0.042 0.000 1.111 19 R HN 0.477 nan 8.270 nan 0.000 0.452 20 N N 1.372 120.085 118.700 0.022 0.000 2.508 20 N HA 0.114 4.855 4.740 0.001 0.000 0.264 20 N C -0.109 175.417 175.510 0.027 0.000 1.216 20 N CA 0.006 53.068 53.050 0.020 0.000 0.943 20 N CB 0.984 39.485 38.487 0.023 0.000 1.113 20 N HN 0.627 nan 8.380 nan 0.000 0.447 21 A N 1.080 123.911 122.820 0.018 0.000 2.406 21 A HA 0.428 4.749 4.320 0.001 0.000 0.243 21 A C 0.405 178.031 177.584 0.070 0.000 1.082 21 A CA -0.201 51.851 52.037 0.026 0.000 0.786 21 A CB -0.144 18.853 19.000 -0.005 0.000 1.029 21 A HN 0.661 nan 8.150 nan 0.000 0.495 22 I N -1.804 118.826 120.570 0.100 0.000 3.100 22 I HA 0.887 5.057 4.170 0.001 0.000 0.312 22 I C -0.069 176.214 176.117 0.278 0.000 1.063 22 I CA -0.647 60.765 61.300 0.186 0.000 1.031 22 I CB 1.872 39.928 38.000 0.094 0.000 1.243 22 I HN 0.913 nan 8.210 nan 0.000 0.483 23 H N -1.443 117.630 119.070 0.004 0.000 2.951 23 H HA 0.437 4.995 4.556 0.002 0.000 0.292 23 H C -1.682 173.648 175.328 0.003 0.000 1.412 23 H CA -0.852 55.198 56.048 0.003 0.000 1.206 23 H CB -0.076 29.688 29.762 0.003 0.000 1.862 23 H HN 0.625 nan 8.280 nan 0.000 0.502 24 D N 0.000 120.328 120.400 -0.121 0.000 0.000 24 D HA 0.000 4.641 4.640 0.001 0.000 0.000 24 D CA 0.000 53.892 54.000 -0.180 0.000 0.000 24 D CB 0.000 40.764 40.800 -0.060 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000