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_O 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 0.000 176.982 177.300 -0.529 0.000 1.155 1 P CA 0.000 62.969 63.100 -0.218 0.000 0.800 1 P CB 0.000 31.640 31.700 -0.101 0.000 0.726 2 T N -1.966 112.322 114.554 -0.442 0.000 3.608 2 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 2 T C -2.422 172.129 174.700 -0.249 0.000 0.933 2 T CA -0.001 61.744 62.100 -0.592 0.000 1.081 2 T CB -1.139 67.460 68.868 -0.448 0.000 1.166 2 T HN 0.322 nan 8.240 nan 0.000 0.500 3 P HA 0.062 nan 4.420 nan 0.000 0.258 3 P C -0.874 176.430 177.300 0.007 0.000 1.136 3 P CA 0.371 63.444 63.100 -0.046 0.000 0.761 3 P CB -0.072 31.606 31.700 -0.037 0.000 0.724 4 c N 3.119 121.738 118.600 0.031 0.000 2.614 4 c HA 0.379 4.949 4.570 -0.000 0.000 0.320 4 c C 0.648 174.762 174.090 0.041 0.000 1.200 4 c CA -0.742 55.624 56.329 0.063 0.000 1.700 4 c CB 1.967 44.540 42.510 0.105 0.000 2.275 4 c HN 0.356 nan 8.230 nan 0.000 0.492 5 V N 3.860 123.797 119.914 0.039 0.000 2.999 5 V HA 0.109 4.229 4.120 -0.000 0.000 0.307 5 V C -1.776 174.334 176.094 0.027 0.000 1.084 5 V CA -0.291 62.025 62.300 0.025 0.000 1.155 5 V CB 0.622 32.457 31.823 0.020 0.000 0.975 5 V HN 0.771 nan 8.190 nan 0.000 0.490 6 P HA 0.235 nan 4.420 nan 0.000 0.271 6 P C 0.159 177.472 177.300 0.021 0.000 1.233 6 P CA 0.774 63.886 63.100 0.020 0.000 0.789 6 P CB 0.333 32.041 31.700 0.014 0.000 0.951 7 A N -0.532 122.301 122.820 0.021 0.000 2.826 7 A HA -0.224 4.096 4.320 -0.000 0.000 0.274 7 A C 0.108 177.707 177.584 0.026 0.000 1.443 7 A CA 1.200 53.249 52.037 0.020 0.000 0.833 7 A CB -2.407 16.602 19.000 0.015 0.000 1.023 7 A HN 0.574 nan 8.150 nan 0.000 0.600 8 E N -1.412 118.810 120.200 0.036 0.000 2.307 8 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 8 E C -0.696 175.946 176.600 0.070 0.000 0.900 8 E CA -0.445 55.983 56.400 0.048 0.000 0.790 8 E CB 1.634 31.363 29.700 0.047 0.000 1.261 8 E HN 0.441 nan 8.360 nan 0.000 0.405 9 c N 1.887 120.532 118.600 0.075 0.000 2.347 9 c HA 0.480 5.050 4.570 -0.000 0.000 0.366 9 c C -0.010 174.176 174.090 0.160 0.000 1.241 9 c CA -0.533 55.857 56.329 0.101 0.000 2.360 9 c CB 0.158 42.707 42.510 0.065 0.000 2.290 9 c HN 0.697 nan 8.230 nan 0.000 0.587 10 F N 2.197 122.165 119.950 0.031 0.000 2.404 10 F HA 0.311 4.838 4.527 -0.000 0.000 0.354 10 F C 0.207 176.017 175.800 0.017 0.000 1.122 10 F CA -0.439 57.583 58.000 0.037 0.000 1.080 10 F CB 0.298 39.314 39.000 0.027 0.000 1.131 10 F HN 0.515 nan 8.300 nan 0.000 0.471 11 D N 6.611 126.656 120.400 -0.591 0.000 2.339 11 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 11 D C 1.182 177.051 176.300 -0.719 0.000 1.183 11 D CA 0.098 53.809 54.000 -0.481 0.000 0.859 11 D CB 1.029 41.602 40.800 -0.377 0.000 1.067 11 D HN 0.744 nan 8.370 nan 0.000 0.484 12 L N 3.722 124.733 121.223 -0.354 0.000 2.131 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 12 L C 2.160 178.912 176.870 -0.198 0.000 1.092 12 L CA 0.496 55.218 54.840 -0.196 0.000 0.759 12 L CB -0.190 41.862 42.059 -0.011 0.000 0.903 12 L HN 0.439 nan 8.230 nan 0.000 0.435 13 L N -0.612 120.488 121.223 -0.205 0.000 2.023 13 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 13 L C 2.196 178.934 176.870 -0.220 0.000 1.073 13 L CA 1.760 56.501 54.840 -0.165 0.000 0.745 13 L CB -0.303 41.676 42.059 -0.133 0.000 0.900 13 L HN -0.056 nan 8.230 nan 0.000 0.435 14 V N -0.685 119.021 119.914 -0.347 0.000 3.129 14 V HA 0.028 4.148 4.120 -0.000 0.000 0.259 14 V C 1.131 176.928 176.094 -0.495 0.000 1.116 14 V CA 0.624 62.652 62.300 -0.453 0.000 1.127 14 V CB -0.819 30.576 31.823 -0.713 0.000 0.742 14 V HN 0.582 nan 8.190 nan 0.000 0.474 15 R N 0.844 121.024 120.500 -0.533 0.000 3.261 15 R HA -0.173 4.167 4.340 -0.000 0.000 0.257 15 R C 0.140 176.297 176.300 -0.238 0.000 1.014 15 R CA 0.853 56.716 56.100 -0.395 0.000 0.681 15 R CB -1.899 28.397 30.300 -0.007 0.000 1.155 15 R HN 0.999 nan 8.270 nan 0.000 0.424 16 H N -3.773 114.927 119.070 -0.616 0.000 2.935 16 H HA 0.261 4.817 4.556 -0.000 0.000 0.297 16 H C -0.693 174.574 175.328 -0.102 0.000 1.423 16 H CA -1.147 54.864 56.048 -0.061 0.000 1.161 16 H CB 0.961 30.737 29.762 0.023 0.000 1.841 16 H HN 0.096 nan 8.280 nan 0.000 0.506 17 c N 1.912 120.744 118.600 0.386 0.000 2.652 17 c HA 0.515 5.085 4.570 -0.000 0.000 0.412 17 c C 0.690 174.894 174.090 0.190 0.000 1.294 17 c CA 0.159 56.641 56.329 0.255 0.000 2.127 17 c CB -0.185 42.436 42.510 0.186 0.000 2.691 17 c HN 0.562 nan 8.230 nan 0.000 0.615 18 V N -0.320 119.669 119.914 0.125 0.000 3.232 18 V HA 0.858 4.978 4.120 -0.000 0.000 0.303 18 V C -0.131 175.993 176.094 0.050 0.000 1.311 18 V CA -1.028 61.323 62.300 0.084 0.000 1.061 18 V CB 1.094 32.969 31.823 0.087 0.000 1.085 18 V HN 1.193 nan 8.190 nan 0.000 0.447 19 A N 0.374 123.214 122.820 0.034 0.000 2.513 19 A HA 0.229 4.549 4.320 -0.000 0.000 0.274 19 A C 1.407 179.005 177.584 0.022 0.000 1.115 19 A CA 0.667 52.719 52.037 0.024 0.000 0.792 19 A CB -0.950 18.060 19.000 0.017 0.000 1.053 19 A HN 1.316 nan 8.150 nan 0.000 0.515 20 c N 2.614 121.230 118.600 0.026 0.000 2.385 20 c HA -0.237 4.333 4.570 -0.000 0.000 0.275 20 c C 2.814 176.913 174.090 0.014 0.000 1.199 20 c CA 1.713 58.056 56.329 0.023 0.000 1.782 20 c CB -1.471 41.054 42.510 0.025 0.000 2.068 20 c HN 1.008 nan 8.230 nan 0.000 0.471 21 G N -0.322 108.485 108.800 0.012 0.000 2.479 21 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 21 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 21 G C 1.325 176.229 174.900 0.005 0.000 1.115 21 G CA 0.542 45.647 45.100 0.008 0.000 0.757 21 G HN 0.404 nan 8.290 nan 0.000 0.560 22 L N -0.026 121.200 121.223 0.006 0.000 2.042 22 L HA 0.156 4.496 4.340 -0.000 0.000 0.210 22 L C 1.656 178.524 176.870 -0.004 0.000 1.076 22 L CA 0.860 55.701 54.840 0.001 0.000 0.749 22 L CB -0.672 41.389 42.059 0.003 0.000 0.893 22 L HN 0.142 nan 8.230 nan 0.000 0.432 23 L N -0.860 120.360 121.223 -0.004 0.000 2.379 23 L HA 0.289 4.629 4.340 -0.000 0.000 0.269 23 L C 0.604 177.472 176.870 -0.002 0.000 1.084 23 L CA -0.914 53.922 54.840 -0.007 0.000 0.802 23 L CB 0.776 42.828 42.059 -0.010 0.000 1.175 23 L HN -0.095 nan 8.230 nan 0.000 0.448 24 R N 0.743 121.241 120.500 -0.004 0.000 2.585 24 R HA 0.028 4.368 4.340 -0.000 0.000 0.275 24 R C -0.258 176.044 176.300 0.003 0.000 1.018 24 R CA -0.055 56.045 56.100 -0.001 0.000 1.072 24 R CB 0.310 30.609 30.300 -0.002 0.000 0.953 24 R HN 0.675 nan 8.270 nan 0.000 0.419 25 T N 4.951 119.508 114.554 0.004 0.000 2.704 25 T HA 0.068 4.418 4.350 -0.000 0.000 0.271 25 T C -1.985 172.719 174.700 0.007 0.000 1.000 25 T CA -1.252 60.852 62.100 0.007 0.000 1.216 25 T CB -0.084 68.788 68.868 0.006 0.000 0.961 25 T HN 0.450 nan 8.240 nan 0.000 0.515 26 P HA 0.109 nan 4.420 nan 0.000 0.264 26 P C 0.065 177.370 177.300 0.010 0.000 1.179 26 P CA -0.309 62.798 63.100 0.012 0.000 0.763 26 P CB 0.402 32.112 31.700 0.017 0.000 0.806 27 R N 4.546 125.051 120.500 0.009 0.000 2.267 27 R HA 0.288 4.628 4.340 -0.000 0.000 0.319 27 R C -2.217 174.088 176.300 0.008 0.000 1.067 27 R CA -2.273 53.831 56.100 0.007 0.000 0.936 27 R CB -0.918 29.385 30.300 0.006 0.000 1.006 27 R HN 0.329 nan 8.270 nan 0.000 0.452 28 P HA -0.023 nan 4.420 nan 0.000 0.255 28 P C -0.601 176.703 177.300 0.007 0.000 1.173 28 P CA 0.615 63.719 63.100 0.007 0.000 0.780 28 P CB 0.410 32.114 31.700 0.006 0.000 0.758 29 K N 2.166 122.571 120.400 0.008 0.000 2.907 29 K HA 0.083 4.403 4.320 -0.000 0.000 0.175 29 K C -1.786 174.818 176.600 0.007 0.000 1.860 29 K CA -0.069 56.222 56.287 0.007 0.000 1.404 29 K CB -0.519 31.985 32.500 0.007 0.000 2.100 29 K HN 0.280 nan 8.250 nan 0.000 0.616 30 P HA 0.136 nan 4.420 nan 0.000 0.244 30 P C -0.799 176.505 177.300 0.007 0.000 1.723 30 P CA 0.167 63.273 63.100 0.009 0.000 1.110 30 P CB 0.324 32.031 31.700 0.012 0.000 1.972 31 A N 0.000 122.823 122.820 0.005 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.039 52.037 0.004 0.000 0.836 31 A CB 0.000 19.002 19.000 0.004 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486