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_F DATA FIRST_RESID 1 DATA SEQUENCE AcPPSHVLDM RSGTcLAAEG 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 c N 1.793 120.399 118.600 0.010 0.000 2.401 2 c HA 0.869 5.439 4.570 -0.000 0.000 0.356 2 c C -1.741 172.347 174.090 -0.003 0.000 1.192 2 c CA -0.745 55.587 56.329 0.006 0.000 2.028 2 c CB 0.882 43.422 42.510 0.050 0.000 2.344 2 c HN 0.818 nan 8.230 nan 0.000 0.525 3 P HA 0.198 nan 4.420 nan 0.000 0.271 3 P C -2.629 174.711 177.300 0.067 0.000 1.233 3 P CA -0.629 62.439 63.100 -0.053 0.000 0.789 3 P CB -0.575 30.995 31.700 -0.216 0.000 0.951 4 P HA -0.054 nan 4.420 nan 0.000 0.267 4 P C -0.038 177.376 177.300 0.191 0.000 1.200 4 P CA 0.388 63.550 63.100 0.103 0.000 0.772 4 P CB 0.082 31.821 31.700 0.064 0.000 0.855 5 S N -0.405 115.357 115.700 0.102 0.000 3.581 5 S HA -0.201 4.269 4.470 -0.000 0.000 0.354 5 S C -0.069 174.481 174.600 -0.082 0.000 1.059 5 S CA 1.025 59.237 58.200 0.020 0.000 1.060 5 S CB -2.148 61.041 63.200 -0.018 0.000 0.908 5 S HN 0.703 nan 8.310 nan 0.000 0.475 6 H N -1.383 117.687 119.070 -0.000 0.000 2.717 6 H HA 0.661 5.217 4.556 -0.000 0.000 0.366 6 H C 0.014 175.342 175.328 -0.000 0.000 1.132 6 H CA -0.220 55.828 56.048 -0.000 0.000 1.180 6 H CB 1.527 31.289 29.762 -0.000 0.000 1.678 6 H HN 0.227 nan 8.280 nan 0.000 0.537 7 V N 0.569 120.538 119.914 0.093 0.000 3.019 7 V HA 0.504 4.624 4.120 -0.000 0.000 0.317 7 V C -0.643 175.485 176.094 0.057 0.000 1.094 7 V CA -1.207 61.127 62.300 0.057 0.000 1.000 7 V CB 1.982 33.819 31.823 0.023 0.000 1.060 7 V HN 0.534 nan 8.190 nan 0.000 0.443 8 L N 2.504 123.750 121.223 0.038 0.000 2.342 8 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 8 L C -0.117 176.767 176.870 0.022 0.000 1.095 8 L CA 0.411 55.269 54.840 0.030 0.000 0.843 8 L CB -0.224 41.847 42.059 0.021 0.000 1.201 8 L HN 0.945 nan 8.230 nan 0.000 0.445 9 D N 4.339 124.753 120.400 0.024 0.000 2.374 9 D HA 0.066 4.706 4.640 -0.000 0.000 0.240 9 D C 1.252 177.560 176.300 0.013 0.000 1.229 9 D CA -0.120 53.890 54.000 0.017 0.000 0.895 9 D CB 0.723 41.534 40.800 0.018 0.000 1.046 9 D HN 0.470 nan 8.370 nan 0.000 0.498 10 M N 2.795 122.401 119.600 0.010 0.000 2.213 10 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 10 M C 1.965 178.270 176.300 0.007 0.000 1.062 10 M CA 1.280 56.585 55.300 0.008 0.000 1.105 10 M CB -0.514 32.090 32.600 0.006 0.000 1.385 10 M HN 0.528 nan 8.290 nan 0.000 0.417 11 R N -0.915 119.589 120.500 0.007 0.000 2.073 11 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 11 R C 2.446 178.750 176.300 0.007 0.000 1.134 11 R CA 1.982 58.086 56.100 0.006 0.000 0.952 11 R CB -0.208 30.095 30.300 0.005 0.000 0.850 11 R HN 0.267 nan 8.270 nan 0.000 0.433 12 S N -1.343 114.362 115.700 0.008 0.000 2.377 12 S HA 0.016 4.486 4.470 -0.000 0.000 0.223 12 S C 1.187 175.793 174.600 0.009 0.000 1.030 12 S CA 1.430 59.636 58.200 0.010 0.000 0.970 12 S CB -0.078 63.130 63.200 0.013 0.000 0.830 12 S HN 0.721 nan 8.310 nan 0.000 0.473 13 G N 0.527 109.333 108.800 0.010 0.000 2.141 13 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 13 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 13 G C 0.208 175.115 174.900 0.010 0.000 0.982 13 G CA 0.604 45.709 45.100 0.009 0.000 0.662 13 G HN 1.121 nan 8.290 nan 0.000 0.527 14 T N -2.666 111.897 114.554 0.016 0.000 2.916 14 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 14 T C 0.213 174.934 174.700 0.034 0.000 1.055 14 T CA -0.342 61.770 62.100 0.020 0.000 1.009 14 T CB 2.018 70.898 68.868 0.021 0.000 1.118 14 T HN 0.626 nan 8.240 nan 0.000 0.497 15 c N 2.565 121.188 118.600 0.038 0.000 2.624 15 c HA 0.450 5.020 4.570 -0.000 0.000 0.397 15 c C 0.434 174.617 174.090 0.156 0.000 1.331 15 c CA -0.671 55.706 56.329 0.079 0.000 1.716 15 c CB -2.018 40.512 42.510 0.033 0.000 2.452 15 c HN 0.637 nan 8.230 nan 0.000 0.586 16 L N 3.512 124.822 121.223 0.146 0.000 2.325 16 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 16 L C 0.690 177.573 176.870 0.022 0.000 1.023 16 L CA -0.361 54.547 54.840 0.115 0.000 0.811 16 L CB 1.211 43.294 42.059 0.040 0.000 1.249 16 L HN 0.735 nan 8.230 nan 0.000 0.431 17 A N 2.575 125.308 122.820 -0.144 0.000 2.524 17 A HA 0.580 4.900 4.320 -0.000 0.000 0.250 17 A C 0.006 177.458 177.584 -0.219 0.000 1.078 17 A CA 0.189 51.942 52.037 -0.472 0.000 0.761 17 A CB 0.046 18.824 19.000 -0.371 0.000 1.012 17 A HN 0.791 nan 8.150 nan 0.000 0.500 18 A N 2.864 125.559 122.820 -0.207 0.000 2.498 18 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 18 A C -0.523 177.007 177.584 -0.089 0.000 1.075 18 A CA -0.523 51.452 52.037 -0.105 0.000 0.714 18 A CB 1.136 20.099 19.000 -0.062 0.000 1.299 18 A HN 1.003 nan 8.150 nan 0.000 0.407 19 E N 0.600 120.765 120.200 -0.058 0.000 2.277 19 E HA 0.817 5.167 4.350 -0.000 0.000 0.266 19 E C 0.010 176.593 176.600 -0.028 0.000 0.901 19 E CA -0.643 55.731 56.400 -0.043 0.000 0.782 19 E CB 2.195 31.872 29.700 -0.038 0.000 1.228 19 E HN 1.756 nan 8.360 nan 0.000 0.424 20 G N 0.000 108.787 108.800 -0.021 0.000 0.000 20 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 20 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 20 G CA 0.000 45.092 45.100 -0.014 0.000 0.000 20 G HN 0.000 nan 8.290 nan 0.000 0.000