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 2gnj_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 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.946 68.868 0.129 0.000 0.612 6 T N 0.273 114.886 114.554 0.099 0.000 2.777 6 T HA -0.050 4.302 4.350 0.004 0.000 0.266 6 T C 1.433 176.219 174.700 0.143 0.000 1.040 6 T CA 1.882 64.039 62.100 0.094 0.000 1.141 6 T CB -0.698 68.210 68.868 0.067 0.000 0.868 6 T HN 0.629 nan 8.240 nan 0.000 0.444 7 Y N 2.540 122.880 120.300 0.067 0.000 2.081 7 Y HA -0.196 4.355 4.550 0.002 0.000 0.280 7 Y C 2.556 178.540 175.900 0.139 0.000 1.163 7 Y CA 1.237 59.404 58.100 0.112 0.000 1.135 7 Y CB -0.879 37.624 38.460 0.072 0.000 0.970 7 Y HN 0.177 nan 8.280 nan 0.000 0.498 8 A N 0.118 122.910 122.820 -0.046 0.000 1.933 8 A HA -0.198 4.125 4.320 0.004 0.000 0.218 8 A C 1.957 179.477 177.584 -0.106 0.000 1.175 8 A CA 1.980 53.938 52.037 -0.133 0.000 0.628 8 A CB -0.849 18.164 19.000 0.021 0.000 0.814 8 A HN 0.606 nan 8.150 nan 0.000 0.444 9 D N -1.128 119.263 120.400 -0.016 0.000 2.117 9 D HA -0.122 4.520 4.640 0.004 0.000 0.197 9 D C 1.618 177.929 176.300 0.019 0.000 0.987 9 D CA 1.182 55.186 54.000 0.006 0.000 0.829 9 D CB -0.446 40.378 40.800 0.040 0.000 0.961 9 D HN 0.448 nan 8.370 nan 0.000 0.460 10 F N 1.680 121.555 119.950 -0.124 0.000 2.102 10 F HA -0.155 4.373 4.527 0.003 0.000 0.298 10 F C 2.120 177.817 175.800 -0.171 0.000 1.105 10 F CA 0.968 58.894 58.000 -0.125 0.000 1.239 10 F CB -0.214 38.725 39.000 -0.102 0.000 0.991 10 F HN -0.153 nan 8.300 nan 0.000 0.474 11 I N 0.485 120.833 120.570 -0.371 0.000 2.493 11 I HA -0.203 3.969 4.170 0.004 0.000 0.254 11 I C 2.502 178.421 176.117 -0.331 0.000 1.160 11 I CA 1.398 62.416 61.300 -0.472 0.000 1.445 11 I CB -1.955 35.716 38.000 -0.549 0.000 1.086 11 I HN 0.253 nan 8.210 nan 0.000 0.433 12 A N 0.469 123.147 122.820 -0.237 0.000 2.123 12 A HA -0.010 4.313 4.320 0.004 0.000 0.214 12 A C 1.575 179.066 177.584 -0.156 0.000 1.152 12 A CA 0.573 52.514 52.037 -0.160 0.000 0.728 12 A CB -0.399 18.538 19.000 -0.104 0.000 0.814 12 A HN 0.506 nan 8.150 nan 0.000 0.464 13 S N -1.017 114.566 115.700 -0.196 0.000 2.608 13 S HA 0.386 4.858 4.470 0.004 0.000 0.261 13 S C 1.161 175.653 174.600 -0.180 0.000 1.314 13 S CA 0.086 58.190 58.200 -0.159 0.000 0.992 13 S CB 1.070 64.195 63.200 -0.125 0.000 0.935 13 S HN 0.554 nan 8.310 nan 0.000 0.564 14 G N -0.154 108.575 108.800 -0.117 0.000 2.920 14 G HA2 0.138 4.100 3.960 0.004 0.000 0.208 14 G HA3 0.138 4.100 3.960 0.004 0.000 0.208 14 G C 0.707 175.546 174.900 -0.102 0.000 1.159 14 G CA -0.472 44.568 45.100 -0.100 0.000 0.784 14 G HN 0.701 nan 8.290 nan 0.000 0.535 15 R N 0.454 120.873 120.500 -0.135 0.000 2.834 15 R HA 0.135 4.477 4.340 0.004 0.000 0.362 15 R C 1.117 177.330 176.300 -0.145 0.000 1.147 15 R CA 0.336 56.390 56.100 -0.077 0.000 1.125 15 R CB 0.284 30.598 30.300 0.024 0.000 1.361 15 R HN 0.270 nan 8.270 nan 0.000 0.598 16 T N -3.771 110.602 114.554 -0.301 0.000 3.040 16 T HA 0.145 4.497 4.350 0.004 0.000 0.250 16 T C 1.077 175.718 174.700 -0.099 0.000 1.058 16 T CA -0.024 61.871 62.100 -0.343 0.000 0.988 16 T CB 0.718 69.246 68.868 -0.567 0.000 0.993 16 T HN 0.219 nan 8.240 nan 0.000 0.519 17 G N 1.020 109.778 108.800 -0.070 0.000 2.543 17 G HA2 0.524 4.486 3.960 0.004 0.000 0.290 17 G HA3 0.524 4.486 3.960 0.004 0.000 0.290 17 G C -0.532 174.373 174.900 0.009 0.000 1.310 17 G CA -1.294 43.791 45.100 -0.025 0.000 1.025 17 G HN 0.395 nan 8.290 nan 0.000 0.502 18 R N -0.102 120.405 120.500 0.012 0.000 2.522 18 R HA 0.162 4.504 4.340 0.004 0.000 0.284 18 R C -0.052 176.260 176.300 0.020 0.000 1.032 18 R CA 0.297 56.410 56.100 0.022 0.000 1.049 18 R CB 0.538 30.849 30.300 0.018 0.000 0.956 18 R HN 0.351 nan 8.270 nan 0.000 0.422 19 R N 2.429 122.946 120.500 0.028 0.000 2.265 19 R HA 0.184 4.527 4.340 0.004 0.000 0.319 19 R C -0.250 176.062 176.300 0.021 0.000 1.006 19 R CA -0.710 55.405 56.100 0.025 0.000 0.880 19 R CB 0.831 31.152 30.300 0.035 0.000 1.077 19 R HN 0.511 nan 8.270 nan 0.000 0.454 20 N N 1.486 120.194 118.700 0.015 0.000 2.518 20 N HA 0.094 4.836 4.740 0.004 0.000 0.266 20 N C -0.063 175.455 175.510 0.013 0.000 1.196 20 N CA -0.015 53.046 53.050 0.018 0.000 0.947 20 N CB 1.082 39.578 38.487 0.015 0.000 1.098 20 N HN 0.613 nan 8.380 nan 0.000 0.450 21 A N 1.393 124.231 122.820 0.030 0.000 2.448 21 A HA 0.313 4.635 4.320 0.004 0.000 0.239 21 A C 0.574 178.153 177.584 -0.009 0.000 1.080 21 A CA -0.152 51.904 52.037 0.032 0.000 0.779 21 A CB -0.181 18.861 19.000 0.069 0.000 1.026 21 A HN 0.678 nan 8.150 nan 0.000 0.499 22 I N -1.393 119.150 120.570 -0.045 0.000 3.076 22 I HA 0.839 5.011 4.170 0.004 0.000 0.313 22 I C 0.165 176.206 176.117 -0.126 0.000 1.053 22 I CA -0.527 60.657 61.300 -0.195 0.000 1.048 22 I CB 1.532 39.444 38.000 -0.147 0.000 1.264 22 I HN 0.877 nan 8.210 nan 0.000 0.498 23 H N -0.956 118.117 119.070 0.004 0.000 3.020 23 H HA 0.366 4.923 4.556 0.003 0.000 0.303 23 H C -2.060 173.270 175.328 0.003 0.000 1.332 23 H CA -0.913 55.137 56.048 0.003 0.000 1.282 23 H CB 0.534 30.298 29.762 0.003 0.000 1.928 23 H HN 0.776 nan 8.280 nan 0.000 0.519 24 D N 0.000 120.495 120.400 0.158 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.059 54.000 0.098 0.000 0.000 24 D CB 0.000 40.830 40.800 0.050 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000