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 3e8e_1_F 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 0.000 174.762 174.700 0.104 0.000 1.109 5 T CA 0.000 62.150 62.100 0.084 0.000 1.349 5 T CB 0.000 68.930 68.868 0.104 0.000 0.612 6 T N 0.269 114.885 114.554 0.103 0.000 2.708 6 T HA -0.074 4.276 4.350 0.000 0.000 0.266 6 T C 1.411 176.210 174.700 0.166 0.000 1.037 6 T CA 2.019 64.182 62.100 0.105 0.000 1.146 6 T CB -0.759 68.150 68.868 0.069 0.000 0.865 6 T HN 0.610 nan 8.240 nan 0.000 0.435 7 Y N 2.311 122.653 120.300 0.071 0.000 2.069 7 Y HA -0.251 4.299 4.550 0.000 0.000 0.278 7 Y C 2.569 178.551 175.900 0.137 0.000 1.175 7 Y CA 1.361 59.531 58.100 0.116 0.000 1.134 7 Y CB -0.840 37.664 38.460 0.075 0.000 0.965 7 Y HN 0.198 nan 8.280 nan 0.000 0.498 8 A N 0.026 122.952 122.820 0.177 0.000 1.877 8 A HA -0.215 4.106 4.320 0.000 0.000 0.216 8 A C 2.004 179.590 177.584 0.005 0.000 1.186 8 A CA 2.027 54.102 52.037 0.064 0.000 0.620 8 A CB -0.905 18.155 19.000 0.100 0.000 0.822 8 A HN 0.589 nan 8.150 nan 0.000 0.443 9 D N -1.045 119.385 120.400 0.050 0.000 2.117 9 D HA -0.145 4.495 4.640 0.000 0.000 0.197 9 D C 1.621 177.953 176.300 0.053 0.000 0.987 9 D CA 1.260 55.286 54.000 0.044 0.000 0.829 9 D CB -0.489 40.349 40.800 0.064 0.000 0.961 9 D HN 0.441 nan 8.370 nan 0.000 0.460 10 F N 1.809 121.702 119.950 -0.095 0.000 2.126 10 F HA -0.183 4.345 4.527 0.000 0.000 0.299 10 F C 2.074 177.780 175.800 -0.157 0.000 1.096 10 F CA 0.909 58.837 58.000 -0.120 0.000 1.255 10 F CB -0.172 38.748 39.000 -0.135 0.000 0.997 10 F HN -0.148 nan 8.300 nan 0.000 0.479 11 I N 0.424 120.794 120.570 -0.333 0.000 2.315 11 I HA -0.204 3.966 4.170 0.000 0.000 0.248 11 I C 2.678 178.642 176.117 -0.255 0.000 1.117 11 I CA 1.383 62.450 61.300 -0.389 0.000 1.404 11 I CB -2.131 35.679 38.000 -0.317 0.000 1.071 11 I HN 0.215 nan 8.210 nan 0.000 0.419 12 A N 0.820 123.546 122.820 -0.156 0.000 1.969 12 A HA -0.090 4.231 4.320 0.000 0.000 0.218 12 A C 1.663 179.186 177.584 -0.101 0.000 1.169 12 A CA 0.933 52.910 52.037 -0.100 0.000 0.635 12 A CB -0.721 18.248 19.000 -0.052 0.000 0.810 12 A HN 0.544 nan 8.150 nan 0.000 0.445 13 S N -0.656 114.978 115.700 -0.110 0.000 2.560 13 S HA 0.304 4.775 4.470 0.000 0.000 0.276 13 S C 1.050 175.558 174.600 -0.153 0.000 1.350 13 S CA 0.056 58.195 58.200 -0.101 0.000 1.024 13 S CB 0.941 64.100 63.200 -0.068 0.000 0.864 13 S HN 0.726 nan 8.310 nan 0.000 0.536 14 G N 0.806 109.541 108.800 -0.109 0.000 3.181 14 G HA2 0.176 4.137 3.960 0.000 0.000 0.219 14 G HA3 0.176 4.137 3.960 0.000 0.000 0.219 14 G C 0.641 175.461 174.900 -0.132 0.000 1.182 14 G CA -0.593 44.439 45.100 -0.113 0.000 0.791 14 G HN 0.733 nan 8.290 nan 0.000 0.537 15 R N 0.368 120.760 120.500 -0.180 0.000 2.834 15 R HA 0.132 4.472 4.340 0.000 0.000 0.362 15 R C 1.230 177.396 176.300 -0.222 0.000 1.147 15 R CA 0.275 56.298 56.100 -0.128 0.000 1.125 15 R CB 0.273 30.561 30.300 -0.020 0.000 1.361 15 R HN 0.271 nan 8.270 nan 0.000 0.598 16 T N -3.544 110.772 114.554 -0.398 0.000 3.065 16 T HA 0.112 4.462 4.350 0.000 0.000 0.252 16 T C 1.153 175.790 174.700 -0.105 0.000 1.099 16 T CA 0.128 61.975 62.100 -0.422 0.000 1.063 16 T CB 0.577 69.081 68.868 -0.607 0.000 0.948 16 T HN 0.237 nan 8.240 nan 0.000 0.506 17 G N 0.926 109.674 108.800 -0.087 0.000 2.557 17 G HA2 0.485 4.445 3.960 0.000 0.000 0.292 17 G HA3 0.485 4.445 3.960 0.000 0.000 0.292 17 G C -0.488 174.411 174.900 -0.001 0.000 1.237 17 G CA -1.252 43.828 45.100 -0.033 0.000 0.978 17 G HN 0.524 nan 8.290 nan 0.000 0.498 18 R N -0.338 120.164 120.500 0.005 0.000 2.583 18 R HA 0.082 4.422 4.340 0.000 0.000 0.274 18 R C -0.192 176.112 176.300 0.007 0.000 0.998 18 R CA 0.391 56.498 56.100 0.012 0.000 1.081 18 R CB 0.228 30.535 30.300 0.011 0.000 0.940 18 R HN 0.418 nan 8.270 nan 0.000 0.413 19 R N 3.250 123.755 120.500 0.009 0.000 2.294 19 R HA 0.244 4.584 4.340 0.000 0.000 0.319 19 R C -0.557 175.730 176.300 -0.020 0.000 0.984 19 R CA -0.843 55.255 56.100 -0.003 0.000 0.861 19 R CB 1.132 31.434 30.300 0.005 0.000 1.104 19 R HN 0.619 nan 8.270 nan 0.000 0.451 20 N N 1.333 120.011 118.700 -0.036 0.000 2.525 20 N HA 0.149 4.889 4.740 0.000 0.000 0.271 20 N C -0.143 175.269 175.510 -0.164 0.000 1.194 20 N CA -0.082 52.920 53.050 -0.080 0.000 0.964 20 N CB 1.116 39.567 38.487 -0.060 0.000 1.126 20 N HN 0.640 nan 8.380 nan 0.000 0.452 21 A N 1.723 124.382 122.820 -0.267 0.000 2.406 21 A HA 0.115 4.435 4.320 0.000 0.000 0.243 21 A C 1.614 178.905 177.584 -0.490 0.000 1.082 21 A CA -0.343 51.502 52.037 -0.320 0.000 0.786 21 A CB 0.093 18.927 19.000 -0.277 0.000 1.029 21 A HN 0.628 nan 8.150 nan 0.000 0.495 22 I N 0.001 120.410 120.570 -0.269 0.000 2.361 22 I HA -0.130 4.040 4.170 0.000 0.000 0.251 22 I C 1.269 177.299 176.117 -0.146 0.000 1.133 22 I CA 1.921 63.118 61.300 -0.172 0.000 1.413 22 I CB -2.239 35.723 38.000 -0.064 0.000 1.073 22 I HN 0.994 nan 8.210 nan 0.000 0.424 23 H N -0.048 119.023 119.070 0.003 0.000 1.452 23 H HA -0.223 4.333 4.556 0.000 0.000 0.090 23 H C 0.493 175.822 175.328 0.002 0.000 0.633 23 H CA 0.631 56.680 56.048 0.003 0.000 1.901 23 H CB -1.592 28.172 29.762 0.002 0.000 2.257 23 H HN 0.370 nan 8.280 nan 0.000 0.961 24 D N 0.000 120.495 120.400 0.158 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.045 54.000 0.074 0.000 0.000 24 D CB 0.000 40.831 40.800 0.052 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000