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 2oqj_1_L DATA FIRST_RESID 1 DATA SEQUENCE AcPPSHVLDM RSGTcLAAE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 c N 0.650 119.258 118.600 0.013 0.000 2.505 2 c HA 0.841 5.411 4.570 -0.000 0.000 0.358 2 c C -1.863 172.226 174.090 -0.002 0.000 1.226 2 c CA -0.756 55.580 56.329 0.011 0.000 1.900 2 c CB 0.812 43.358 42.510 0.060 0.000 2.306 2 c HN 0.821 nan 8.230 nan 0.000 0.512 3 P HA 0.170 nan 4.420 nan 0.000 0.271 3 P C -2.561 174.769 177.300 0.050 0.000 1.238 3 P CA -0.496 62.556 63.100 -0.079 0.000 0.794 3 P CB -0.376 31.141 31.700 -0.304 0.000 0.959 4 P HA -0.073 nan 4.420 nan 0.000 0.265 4 P C 0.131 177.562 177.300 0.218 0.000 1.193 4 P CA 0.592 63.756 63.100 0.108 0.000 0.765 4 P CB 0.300 32.041 31.700 0.068 0.000 0.823 5 S N 0.781 116.553 115.700 0.121 0.000 3.581 5 S HA -0.206 4.264 4.470 -0.000 0.000 0.354 5 S C -0.255 174.314 174.600 -0.051 0.000 1.059 5 S CA 0.936 59.160 58.200 0.040 0.000 1.060 5 S CB -2.042 61.155 63.200 -0.004 0.000 0.908 5 S HN 0.685 nan 8.310 nan 0.000 0.475 6 H N -1.053 118.017 119.070 -0.000 0.000 2.717 6 H HA 0.672 5.228 4.556 -0.000 0.000 0.366 6 H C -0.051 175.277 175.328 -0.000 0.000 1.132 6 H CA 0.005 56.053 56.048 -0.000 0.000 1.180 6 H CB 1.846 31.608 29.762 -0.000 0.000 1.678 6 H HN 0.284 nan 8.280 nan 0.000 0.537 7 V N 0.717 120.684 119.914 0.090 0.000 2.864 7 V HA 0.462 4.582 4.120 -0.000 0.000 0.314 7 V C -0.693 175.435 176.094 0.057 0.000 1.073 7 V CA -1.212 61.121 62.300 0.055 0.000 0.956 7 V CB 2.032 33.867 31.823 0.021 0.000 1.023 7 V HN 0.524 nan 8.190 nan 0.000 0.435 8 L N 2.903 124.150 121.223 0.040 0.000 2.295 8 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 8 L C -0.160 176.724 176.870 0.023 0.000 1.079 8 L CA 0.318 55.177 54.840 0.032 0.000 0.830 8 L CB -0.038 42.035 42.059 0.023 0.000 1.200 8 L HN 0.958 nan 8.230 nan 0.000 0.438 9 D N 4.532 124.946 120.400 0.023 0.000 2.352 9 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 9 D C 1.160 177.468 176.300 0.013 0.000 1.224 9 D CA -0.126 53.884 54.000 0.016 0.000 0.879 9 D CB 0.815 41.624 40.800 0.015 0.000 1.057 9 D HN 0.493 nan 8.370 nan 0.000 0.491 10 M N 3.096 122.702 119.600 0.010 0.000 2.279 10 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 10 M C 1.854 178.158 176.300 0.007 0.000 1.062 10 M CA 1.075 56.380 55.300 0.008 0.000 1.099 10 M CB -0.361 32.243 32.600 0.006 0.000 1.394 10 M HN 0.533 nan 8.290 nan 0.000 0.426 11 R N -0.206 120.298 120.500 0.007 0.000 2.090 11 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 11 R C 2.271 178.575 176.300 0.006 0.000 1.110 11 R CA 1.826 57.929 56.100 0.005 0.000 0.973 11 R CB 0.156 30.459 30.300 0.005 0.000 0.869 11 R HN 0.442 nan 8.270 nan 0.000 0.440 12 S N -1.865 113.840 115.700 0.008 0.000 2.456 12 S HA 0.133 4.603 4.470 -0.000 0.000 0.224 12 S C 1.358 175.964 174.600 0.009 0.000 1.035 12 S CA 0.465 58.671 58.200 0.009 0.000 0.940 12 S CB 0.661 63.868 63.200 0.011 0.000 0.799 12 S HN 0.476 nan 8.310 nan 0.000 0.508 13 G N 1.569 110.375 108.800 0.010 0.000 2.136 13 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 13 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 13 G C 0.126 175.033 174.900 0.011 0.000 0.989 13 G CA 0.415 45.520 45.100 0.009 0.000 0.682 13 G HN 1.271 nan 8.290 nan 0.000 0.522 14 T N -2.887 111.676 114.554 0.016 0.000 2.916 14 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 14 T C 0.270 174.991 174.700 0.035 0.000 1.055 14 T CA -0.380 61.733 62.100 0.021 0.000 1.009 14 T CB 2.087 70.968 68.868 0.022 0.000 1.118 14 T HN 0.607 nan 8.240 nan 0.000 0.497 15 c N 2.599 121.224 118.600 0.042 0.000 2.629 15 c HA 0.532 5.102 4.570 -0.000 0.000 0.410 15 c C 0.427 174.610 174.090 0.156 0.000 1.339 15 c CA -0.551 55.829 56.329 0.084 0.000 1.810 15 c CB -1.828 40.711 42.510 0.049 0.000 2.549 15 c HN 0.687 nan 8.230 nan 0.000 0.589 16 L N 2.849 124.160 121.223 0.147 0.000 2.303 16 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 16 L C 0.479 177.341 176.870 -0.014 0.000 1.011 16 L CA -0.466 54.437 54.840 0.105 0.000 0.818 16 L CB 1.355 43.435 42.059 0.035 0.000 1.326 16 L HN 0.704 nan 8.230 nan 0.000 0.435 17 A N 0.810 123.529 122.820 -0.169 0.000 2.340 17 A HA 0.644 4.964 4.320 -0.000 0.000 0.268 17 A C 0.221 177.676 177.584 -0.214 0.000 1.100 17 A CA -0.070 51.714 52.037 -0.421 0.000 0.803 17 A CB 0.853 19.634 19.000 -0.366 0.000 1.043 17 A HN 0.776 nan 8.150 nan 0.000 0.488 18 A N 2.241 124.934 122.820 -0.213 0.000 3.282 18 A HA 0.415 4.735 4.320 -0.000 0.000 0.287 18 A C 0.716 178.242 177.584 -0.097 0.000 1.366 18 A CA -0.357 51.614 52.037 -0.112 0.000 1.069 18 A CB -0.621 18.332 19.000 -0.078 0.000 1.109 18 A HN 0.884 nan 8.150 nan 0.000 0.638 19 E N 0.000 120.139 120.200 -0.102 0.000 2.725 19 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 19 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 19 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 19 E HN 0.000 nan 8.360 nan 0.000 0.440