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 1oqe_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PTPcVPAEcF DLLVRHcVAc GLLRTPRPKP A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.066 177.300 -0.391 0.000 1.155 1 P CA 0.000 62.974 63.100 -0.209 0.000 0.800 1 P CB 0.000 31.579 31.700 -0.201 0.000 0.726 2 T N 0.474 114.769 114.554 -0.433 0.000 3.009 2 T HA 0.091 4.441 4.350 -0.000 0.000 0.258 2 T C -1.923 172.662 174.700 -0.192 0.000 1.063 2 T CA 0.325 62.112 62.100 -0.522 0.000 1.139 2 T CB -1.191 67.432 68.868 -0.408 0.000 0.890 2 T HN 0.110 nan 8.240 nan 0.000 0.471 3 P HA -0.056 nan 4.420 nan 0.000 0.240 3 P C -0.937 176.372 177.300 0.016 0.000 1.079 3 P CA 0.237 63.316 63.100 -0.035 0.000 0.839 3 P CB -0.507 31.175 31.700 -0.030 0.000 0.750 4 c N 3.710 122.330 118.600 0.034 0.000 2.455 4 c HA 0.319 4.889 4.570 -0.000 0.000 0.320 4 c C 0.631 174.748 174.090 0.045 0.000 1.226 4 c CA -0.817 55.552 56.329 0.067 0.000 1.569 4 c CB 1.538 44.109 42.510 0.102 0.000 2.200 4 c HN 0.319 nan 8.230 nan 0.000 0.491 5 V N 4.917 124.858 119.914 0.045 0.000 2.901 5 V HA 0.068 4.188 4.120 -0.000 0.000 0.307 5 V C -1.813 174.299 176.094 0.030 0.000 1.084 5 V CA -0.342 61.977 62.300 0.032 0.000 1.184 5 V CB 0.181 32.023 31.823 0.032 0.000 0.941 5 V HN 0.760 nan 8.190 nan 0.000 0.493 6 P HA 0.250 nan 4.420 nan 0.000 0.268 6 P C 0.416 177.728 177.300 0.020 0.000 1.208 6 P CA 1.083 64.194 63.100 0.020 0.000 0.777 6 P CB 0.508 32.217 31.700 0.014 0.000 0.875 7 A N 0.488 123.320 122.820 0.019 0.000 3.384 7 A HA -0.200 4.120 4.320 -0.000 0.000 0.260 7 A C 0.174 177.770 177.584 0.020 0.000 1.168 7 A CA 0.853 52.900 52.037 0.017 0.000 1.253 7 A CB -2.342 16.667 19.000 0.015 0.000 1.122 7 A HN 0.599 nan 8.150 nan 0.000 0.934 8 E N -0.636 119.581 120.200 0.029 0.000 2.241 8 E HA 0.490 4.840 4.350 -0.000 0.000 0.263 8 E C -0.809 175.821 176.600 0.050 0.000 0.882 8 E CA -0.416 56.005 56.400 0.036 0.000 0.769 8 E CB 1.694 31.424 29.700 0.049 0.000 1.185 8 E HN 0.437 nan 8.360 nan 0.000 0.415 9 c N 2.384 121.007 118.600 0.038 0.000 2.365 9 c HA 0.406 4.976 4.570 -0.000 0.000 0.349 9 c C -0.023 174.114 174.090 0.079 0.000 1.191 9 c CA -0.749 55.616 56.329 0.059 0.000 2.114 9 c CB 0.114 42.640 42.510 0.028 0.000 2.367 9 c HN 0.715 nan 8.230 nan 0.000 0.530 10 F N 2.994 122.926 119.950 -0.030 0.000 2.471 10 F HA 0.210 4.737 4.527 -0.000 0.000 0.365 10 F C 0.579 176.340 175.800 -0.065 0.000 1.095 10 F CA -0.022 57.954 58.000 -0.041 0.000 1.174 10 F CB 0.149 39.138 39.000 -0.018 0.000 1.105 10 F HN 0.540 nan 8.300 nan 0.000 0.535 11 D N 6.744 126.731 120.400 -0.689 0.000 2.339 11 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 11 D C 1.086 176.965 176.300 -0.702 0.000 1.183 11 D CA 0.022 53.693 54.000 -0.549 0.000 0.859 11 D CB 0.805 41.300 40.800 -0.509 0.000 1.067 11 D HN 0.710 nan 8.370 nan 0.000 0.484 12 L N 3.684 124.695 121.223 -0.355 0.000 2.362 12 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 12 L C 1.979 178.759 176.870 -0.151 0.000 1.134 12 L CA 0.246 54.974 54.840 -0.187 0.000 0.807 12 L CB -0.153 41.901 42.059 -0.008 0.000 0.927 12 L HN 0.421 nan 8.230 nan 0.000 0.447 13 L N -0.542 120.576 121.223 -0.176 0.000 2.071 13 L HA -0.034 4.306 4.340 -0.000 0.000 0.201 13 L C 2.161 178.960 176.870 -0.118 0.000 1.076 13 L CA 1.530 56.302 54.840 -0.113 0.000 0.755 13 L CB -0.208 41.794 42.059 -0.096 0.000 0.915 13 L HN -0.046 nan 8.230 nan 0.000 0.445 14 V N -0.761 119.045 119.914 -0.180 0.000 3.380 14 V HA 0.045 4.165 4.120 -0.000 0.000 0.268 14 V C 1.016 177.065 176.094 -0.076 0.000 1.168 14 V CA 0.578 62.812 62.300 -0.110 0.000 1.156 14 V CB -1.193 30.537 31.823 -0.156 0.000 0.785 14 V HN 0.587 nan 8.190 nan 0.000 0.487 15 R N 1.069 121.399 120.500 -0.284 0.000 3.336 15 R HA -0.173 4.167 4.340 -0.000 0.000 0.260 15 R C 0.149 176.338 176.300 -0.186 0.000 1.032 15 R CA 0.946 56.871 56.100 -0.292 0.000 0.693 15 R CB -1.948 28.383 30.300 0.051 0.000 1.134 15 R HN 1.012 nan 8.270 nan 0.000 0.433 16 H N -3.372 115.331 119.070 -0.610 0.000 3.005 16 H HA 0.182 4.738 4.556 -0.000 0.000 0.311 16 H C -0.575 174.659 175.328 -0.156 0.000 1.366 16 H CA -0.796 55.169 56.048 -0.138 0.000 1.210 16 H CB 0.748 30.510 29.762 -0.001 0.000 1.894 16 H HN 0.104 nan 8.280 nan 0.000 0.520 17 c N 1.724 120.451 118.600 0.212 0.000 2.611 17 c HA 0.433 5.003 4.570 -0.000 0.000 0.416 17 c C 0.673 174.779 174.090 0.028 0.000 1.366 17 c CA -0.193 56.212 56.329 0.127 0.000 1.761 17 c CB -0.623 42.002 42.510 0.191 0.000 2.619 17 c HN 0.421 nan 8.230 nan 0.000 0.606 18 V N 2.398 122.281 119.914 -0.052 0.000 3.049 18 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 18 V C 0.230 176.313 176.094 -0.019 0.000 1.148 18 V CA -0.730 61.537 62.300 -0.056 0.000 0.990 18 V CB 1.900 33.626 31.823 -0.163 0.000 1.039 18 V HN 1.085 nan 8.190 nan 0.000 0.430 19 A N 1.331 124.148 122.820 -0.004 0.000 2.553 19 A HA 0.054 4.374 4.320 -0.000 0.000 0.258 19 A C 1.464 179.042 177.584 -0.009 0.000 1.069 19 A CA 0.437 52.474 52.037 0.001 0.000 0.767 19 A CB -0.672 18.330 19.000 0.004 0.000 0.997 19 A HN 1.116 nan 8.150 nan 0.000 0.512 20 c N 2.674 121.272 118.600 -0.002 0.000 2.397 20 c HA -0.204 4.366 4.570 -0.000 0.000 0.282 20 c C 2.754 176.839 174.090 -0.009 0.000 1.252 20 c CA 1.237 57.562 56.329 -0.005 0.000 1.811 20 c CB -1.674 40.838 42.510 0.004 0.000 2.027 20 c HN 1.016 nan 8.230 nan 0.000 0.503 21 G N 0.654 109.450 108.800 -0.007 0.000 2.469 21 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 21 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 21 G C 1.339 176.231 174.900 -0.013 0.000 1.150 21 G CA 0.691 45.787 45.100 -0.007 0.000 0.763 21 G HN 0.394 nan 8.290 nan 0.000 0.561 22 L N 0.108 121.320 121.223 -0.018 0.000 2.081 22 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 22 L C 1.691 178.543 176.870 -0.030 0.000 1.080 22 L CA 0.938 55.763 54.840 -0.026 0.000 0.754 22 L CB -1.319 40.719 42.059 -0.036 0.000 0.893 22 L HN 0.171 nan 8.230 nan 0.000 0.433 23 L N -0.740 120.463 121.223 -0.033 0.000 2.360 23 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 23 L C 0.696 177.554 176.870 -0.020 0.000 1.057 23 L CA -0.895 53.925 54.840 -0.032 0.000 0.803 23 L CB 0.910 42.945 42.059 -0.041 0.000 1.207 23 L HN -0.103 nan 8.230 nan 0.000 0.445 24 R N 0.477 120.966 120.500 -0.018 0.000 2.623 24 R HA 0.059 4.399 4.340 -0.000 0.000 0.271 24 R C -0.231 176.063 176.300 -0.009 0.000 1.043 24 R CA -0.059 56.033 56.100 -0.012 0.000 1.083 24 R CB 0.412 30.706 30.300 -0.011 0.000 0.974 24 R HN 0.665 nan 8.270 nan 0.000 0.436 25 T N 3.988 118.539 114.554 -0.005 0.000 2.738 25 T HA 0.081 4.431 4.350 -0.000 0.000 0.277 25 T C -2.017 172.682 174.700 -0.001 0.000 0.981 25 T CA -1.272 60.827 62.100 -0.002 0.000 1.211 25 T CB 0.043 68.910 68.868 -0.001 0.000 0.932 25 T HN 0.411 nan 8.240 nan 0.000 0.522 26 P HA 0.039 nan 4.420 nan 0.000 0.251 26 P C 0.281 177.583 177.300 0.004 0.000 1.154 26 P CA -0.094 63.008 63.100 0.004 0.000 0.805 26 P CB 0.201 31.906 31.700 0.008 0.000 0.759 27 R N 6.237 126.739 120.500 0.003 0.000 2.501 27 R HA 0.004 4.344 4.340 -0.000 0.000 0.319 27 R C -1.978 174.324 176.300 0.004 0.000 0.913 27 R CA -0.831 55.270 56.100 0.002 0.000 1.104 27 R CB -0.890 29.411 30.300 0.002 0.000 0.901 27 R HN 0.322 nan 8.270 nan 0.000 0.407 28 P HA 0.001 nan 4.420 nan 0.000 0.259 28 P C -0.683 176.619 177.300 0.003 0.000 1.211 28 P CA 0.482 63.584 63.100 0.003 0.000 0.810 28 P CB 0.583 32.284 31.700 0.003 0.000 0.815 29 K N 1.583 121.986 120.400 0.004 0.000 2.782 29 K HA 0.148 4.468 4.320 -0.000 0.000 0.193 29 K C -1.388 175.214 176.600 0.004 0.000 1.592 29 K CA -0.116 56.173 56.287 0.004 0.000 1.247 29 K CB -0.991 31.511 32.500 0.004 0.000 1.691 29 K HN 0.341 nan 8.250 nan 0.000 0.605 30 P HA 0.367 nan 4.420 nan 0.000 0.275 30 P C -0.943 176.359 177.300 0.003 0.000 1.270 30 P CA -0.425 62.678 63.100 0.005 0.000 0.791 30 P CB 0.628 32.332 31.700 0.007 0.000 1.089 31 A N 0.000 122.821 122.820 0.002 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.038 52.037 0.001 0.000 0.836 31 A CB 0.000 19.001 19.000 0.001 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486