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 2ojf_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 62.154 62.100 0.089 0.000 1.349 5 T CB 0.000 68.950 68.868 0.137 0.000 0.612 6 T N 0.905 115.520 114.554 0.101 0.000 2.720 6 T HA -0.105 4.245 4.350 0.000 0.000 0.268 6 T C 1.419 176.210 174.700 0.153 0.000 1.037 6 T CA 2.051 64.212 62.100 0.101 0.000 1.144 6 T CB -0.702 68.211 68.868 0.075 0.000 0.864 6 T HN 0.694 nan 8.240 nan 0.000 0.444 7 Y N 2.417 122.763 120.300 0.078 0.000 2.165 7 Y HA -0.104 4.445 4.550 -0.001 0.000 0.286 7 Y C 2.514 178.498 175.900 0.141 0.000 1.155 7 Y CA 0.956 59.129 58.100 0.122 0.000 1.164 7 Y CB -0.841 37.666 38.460 0.078 0.000 0.978 7 Y HN 0.178 nan 8.280 nan 0.000 0.513 8 A N 0.250 123.025 122.820 -0.076 0.000 1.898 8 A HA -0.172 4.149 4.320 0.000 0.000 0.216 8 A C 1.955 179.461 177.584 -0.130 0.000 1.181 8 A CA 1.889 53.819 52.037 -0.179 0.000 0.620 8 A CB -0.848 18.145 19.000 -0.012 0.000 0.819 8 A HN 0.566 nan 8.150 nan 0.000 0.442 9 D N -1.103 119.282 120.400 -0.025 0.000 2.144 9 D HA -0.124 4.516 4.640 0.000 0.000 0.199 9 D C 1.588 177.895 176.300 0.012 0.000 0.984 9 D CA 1.149 55.147 54.000 -0.003 0.000 0.834 9 D CB -0.395 40.427 40.800 0.036 0.000 0.955 9 D HN 0.465 nan 8.370 nan 0.000 0.465 10 F N 1.713 121.593 119.950 -0.116 0.000 2.113 10 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 10 F C 2.050 177.759 175.800 -0.151 0.000 1.103 10 F CA 0.843 58.780 58.000 -0.105 0.000 1.248 10 F CB -0.189 38.770 39.000 -0.069 0.000 0.999 10 F HN -0.186 nan 8.300 nan 0.000 0.475 11 I N 0.792 121.129 120.570 -0.388 0.000 2.454 11 I HA -0.211 3.960 4.170 0.000 0.000 0.254 11 I C 2.433 178.339 176.117 -0.351 0.000 1.156 11 I CA 1.416 62.431 61.300 -0.476 0.000 1.433 11 I CB -2.215 35.470 38.000 -0.525 0.000 1.082 11 I HN 0.278 nan 8.210 nan 0.000 0.432 12 A N 0.263 122.927 122.820 -0.260 0.000 2.238 12 A HA 0.080 4.400 4.320 0.000 0.000 0.210 12 A C 1.433 178.917 177.584 -0.166 0.000 1.179 12 A CA 0.328 52.259 52.037 -0.176 0.000 0.827 12 A CB -0.305 18.624 19.000 -0.117 0.000 0.856 12 A HN 0.478 nan 8.150 nan 0.000 0.488 13 S N -1.307 114.261 115.700 -0.220 0.000 2.645 13 S HA 0.462 4.932 4.470 0.000 0.000 0.266 13 S C 1.046 175.532 174.600 -0.191 0.000 1.258 13 S CA 0.082 58.182 58.200 -0.167 0.000 0.990 13 S CB 1.253 64.376 63.200 -0.127 0.000 0.967 13 S HN 0.504 nan 8.310 nan 0.000 0.556 14 G N -0.242 108.487 108.800 -0.119 0.000 3.181 14 G HA2 0.142 4.103 3.960 0.000 0.000 0.219 14 G HA3 0.142 4.103 3.960 0.000 0.000 0.219 14 G C 0.664 175.507 174.900 -0.096 0.000 1.182 14 G CA -0.488 44.552 45.100 -0.101 0.000 0.791 14 G HN 0.596 nan 8.290 nan 0.000 0.537 15 R N 0.679 121.103 120.500 -0.127 0.000 2.791 15 R HA 0.101 4.442 4.340 0.000 0.000 0.357 15 R C 1.323 177.552 176.300 -0.119 0.000 1.173 15 R CA 0.417 56.483 56.100 -0.056 0.000 1.060 15 R CB 0.249 30.586 30.300 0.062 0.000 1.406 15 R HN 0.347 nan 8.270 nan 0.000 0.580 16 T N -3.950 110.439 114.554 -0.275 0.000 3.069 16 T HA 0.164 4.514 4.350 0.000 0.000 0.252 16 T C 0.990 175.648 174.700 -0.072 0.000 1.053 16 T CA -0.057 61.855 62.100 -0.313 0.000 0.964 16 T CB 0.757 69.314 68.868 -0.518 0.000 1.005 16 T HN 0.165 nan 8.240 nan 0.000 0.532 17 G N 0.797 109.569 108.800 -0.047 0.000 2.537 17 G HA2 0.531 4.492 3.960 0.000 0.000 0.297 17 G HA3 0.531 4.492 3.960 0.000 0.000 0.297 17 G C -0.581 174.333 174.900 0.023 0.000 1.310 17 G CA -1.306 43.788 45.100 -0.010 0.000 1.027 17 G HN 0.372 nan 8.290 nan 0.000 0.505 18 R N 0.041 120.554 120.500 0.022 0.000 2.484 18 R HA 0.089 4.429 4.340 0.000 0.000 0.293 18 R C -0.053 176.265 176.300 0.030 0.000 1.023 18 R CA 0.346 56.463 56.100 0.029 0.000 1.037 18 R CB 0.447 30.760 30.300 0.022 0.000 0.951 18 R HN 0.336 nan 8.270 nan 0.000 0.418 19 R N 2.560 123.084 120.500 0.040 0.000 2.221 19 R HA 0.108 4.448 4.340 0.000 0.000 0.327 19 R C -0.160 176.160 176.300 0.035 0.000 1.033 19 R CA -0.303 55.821 56.100 0.040 0.000 0.887 19 R CB 0.796 31.127 30.300 0.052 0.000 1.057 19 R HN 0.599 nan 8.270 nan 0.000 0.455 20 N N 0.827 119.548 118.700 0.034 0.000 2.525 20 N HA 0.193 4.933 4.740 0.000 0.000 0.271 20 N C -0.358 175.181 175.510 0.048 0.000 1.194 20 N CA -0.388 52.685 53.050 0.038 0.000 0.964 20 N CB 1.019 39.530 38.487 0.040 0.000 1.126 20 N HN 0.557 nan 8.380 nan 0.000 0.452 21 A N 1.421 124.274 122.820 0.054 0.000 2.332 21 A HA 0.510 4.830 4.320 0.000 0.000 0.258 21 A C -0.065 177.597 177.584 0.129 0.000 1.087 21 A CA -0.304 51.774 52.037 0.067 0.000 0.802 21 A CB 0.035 19.059 19.000 0.040 0.000 1.042 21 A HN 0.664 nan 8.150 nan 0.000 0.489 22 I N -2.359 118.296 120.570 0.142 0.000 2.957 22 I HA 0.764 4.934 4.170 0.000 0.000 0.310 22 I C 0.410 176.694 176.117 0.279 0.000 1.063 22 I CA -0.467 60.939 61.300 0.177 0.000 1.033 22 I CB 1.850 39.887 38.000 0.062 0.000 1.230 22 I HN 0.812 nan 8.210 nan 0.000 0.447 23 H N -0.553 118.520 119.070 0.004 0.000 1.868 23 H HA 0.276 4.833 4.556 0.002 0.000 0.128 23 H C -0.856 174.474 175.328 0.003 0.000 1.004 23 H CA 0.234 56.285 56.048 0.004 0.000 0.631 23 H CB 0.053 29.817 29.762 0.004 0.000 0.500 23 H HN 0.679 nan 8.280 nan 0.000 0.286 24 D N 0.000 120.003 120.400 -0.661 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 53.777 54.000 -0.371 0.000 0.000 24 D CB 0.000 40.656 40.800 -0.240 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000