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_P 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 0.000 176.913 177.300 -0.645 0.000 1.155 1 P CA 0.000 62.946 63.100 -0.256 0.000 0.800 1 P CB 0.000 31.621 31.700 -0.131 0.000 0.726 2 T N -1.835 112.407 114.554 -0.521 0.000 3.647 2 T HA 0.192 4.542 4.350 -0.000 0.000 0.307 2 T C -2.606 171.952 174.700 -0.236 0.000 0.877 2 T CA -0.180 61.527 62.100 -0.654 0.000 0.914 2 T CB -0.101 68.411 68.868 -0.594 0.000 1.203 2 T HN 0.221 nan 8.240 nan 0.000 0.702 3 P HA 0.455 nan 4.420 nan 0.000 0.247 3 P C -0.478 176.817 177.300 -0.007 0.000 1.756 3 P CA -0.266 62.799 63.100 -0.057 0.000 1.117 3 P CB -0.552 31.120 31.700 -0.046 0.000 1.869 4 c N 1.952 120.565 118.600 0.022 0.000 2.539 4 c HA 0.211 4.781 4.570 -0.000 0.000 0.392 4 c C 1.055 175.168 174.090 0.039 0.000 1.269 4 c CA -0.668 55.697 56.329 0.060 0.000 2.250 4 c CB 0.645 43.216 42.510 0.102 0.000 2.584 4 c HN 0.293 nan 8.230 nan 0.000 0.589 5 V N 5.277 125.215 119.914 0.040 0.000 2.763 5 V HA 0.093 4.213 4.120 -0.000 0.000 0.306 5 V C -1.771 174.338 176.094 0.025 0.000 1.059 5 V CA -0.643 61.674 62.300 0.028 0.000 1.138 5 V CB 0.072 31.912 31.823 0.029 0.000 0.940 5 V HN 0.780 nan 8.190 nan 0.000 0.489 6 P HA 0.174 nan 4.420 nan 0.000 0.267 6 P C 0.604 177.913 177.300 0.015 0.000 1.201 6 P CA 1.216 64.325 63.100 0.015 0.000 0.775 6 P CB 0.438 32.144 31.700 0.011 0.000 0.854 7 A N -0.005 122.822 122.820 0.012 0.000 4.030 7 A HA -0.235 4.085 4.320 -0.000 0.000 0.261 7 A C 0.471 178.060 177.584 0.009 0.000 0.920 7 A CA 1.139 53.181 52.037 0.009 0.000 1.304 7 A CB -2.220 16.786 19.000 0.009 0.000 1.035 7 A HN 0.595 nan 8.150 nan 0.000 0.829 8 E N -1.060 119.150 120.200 0.016 0.000 2.212 8 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 8 E C -0.784 175.832 176.600 0.027 0.000 0.956 8 E CA -0.172 56.238 56.400 0.018 0.000 0.825 8 E CB 1.802 31.520 29.700 0.030 0.000 1.167 8 E HN 0.492 nan 8.360 nan 0.000 0.400 9 c N 1.561 120.171 118.600 0.018 0.000 2.802 9 c HA 0.386 4.956 4.570 -0.000 0.000 0.307 9 c C -0.659 173.464 174.090 0.055 0.000 1.222 9 c CA -0.786 55.566 56.329 0.038 0.000 1.580 9 c CB 0.765 43.277 42.510 0.004 0.000 2.119 9 c HN 0.726 nan 8.230 nan 0.000 0.479 10 F N 3.264 123.188 119.950 -0.042 0.000 2.404 10 F HA 0.275 4.802 4.527 0.000 0.000 0.359 10 F C 0.485 176.249 175.800 -0.060 0.000 1.134 10 F CA -0.147 57.823 58.000 -0.049 0.000 1.160 10 F CB 0.093 39.080 39.000 -0.021 0.000 1.186 10 F HN 0.547 nan 8.300 nan 0.000 0.526 11 D N 6.233 126.235 120.400 -0.664 0.000 2.325 11 D HA 0.060 4.699 4.640 -0.000 0.000 0.251 11 D C 1.106 176.981 176.300 -0.707 0.000 1.196 11 D CA 0.121 53.809 54.000 -0.520 0.000 0.866 11 D CB 0.916 41.455 40.800 -0.435 0.000 1.101 11 D HN 0.703 nan 8.370 nan 0.000 0.476 12 L N 3.803 124.808 121.223 -0.364 0.000 2.275 12 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 12 L C 2.109 178.890 176.870 -0.148 0.000 1.119 12 L CA 0.217 54.937 54.840 -0.201 0.000 0.790 12 L CB -0.224 41.830 42.059 -0.008 0.000 0.919 12 L HN 0.432 nan 8.230 nan 0.000 0.443 13 L N 0.006 121.139 121.223 -0.150 0.000 1.988 13 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 13 L C 2.402 179.229 176.870 -0.072 0.000 1.071 13 L CA 2.000 56.788 54.840 -0.087 0.000 0.744 13 L CB -0.373 41.642 42.059 -0.074 0.000 0.893 13 L HN 0.156 nan 8.230 nan 0.000 0.433 14 V N -3.193 116.663 119.914 -0.097 0.000 3.129 14 V HA 0.125 4.245 4.120 -0.000 0.000 0.259 14 V C 1.001 177.138 176.094 0.072 0.000 1.116 14 V CA 0.396 62.706 62.300 0.017 0.000 1.127 14 V CB -0.907 30.980 31.823 0.107 0.000 0.742 14 V HN 0.608 nan 8.190 nan 0.000 0.474 15 R N 1.773 122.188 120.500 -0.141 0.000 3.125 15 R HA -0.132 4.208 4.340 -0.000 0.000 0.258 15 R C -0.036 176.303 176.300 0.065 0.000 0.968 15 R CA 0.940 56.956 56.100 -0.141 0.000 0.656 15 R CB -2.163 28.210 30.300 0.122 0.000 1.251 15 R HN 1.100 nan 8.270 nan 0.000 0.428 16 H N -2.937 115.857 119.070 -0.459 0.000 2.938 16 H HA 0.123 4.679 4.556 -0.000 0.000 0.273 16 H C -0.526 174.740 175.328 -0.103 0.000 1.380 16 H CA -0.594 55.443 56.048 -0.018 0.000 1.314 16 H CB 0.374 30.160 29.762 0.040 0.000 1.880 16 H HN 0.142 nan 8.280 nan 0.000 0.489 17 c N 1.412 120.076 118.600 0.106 0.000 2.665 17 c HA 0.481 5.051 4.570 -0.000 0.000 0.416 17 c C 0.708 174.702 174.090 -0.161 0.000 1.305 17 c CA -0.145 56.193 56.329 0.015 0.000 1.903 17 c CB -0.329 42.258 42.510 0.129 0.000 2.704 17 c HN 0.457 nan 8.230 nan 0.000 0.629 18 V N 1.417 121.248 119.914 -0.139 0.000 3.120 18 V HA 0.600 4.720 4.120 -0.000 0.000 0.303 18 V C 0.095 176.153 176.094 -0.061 0.000 1.238 18 V CA -0.738 61.482 62.300 -0.133 0.000 1.008 18 V CB 1.782 33.471 31.823 -0.224 0.000 1.064 18 V HN 1.129 nan 8.190 nan 0.000 0.434 19 A N 0.926 123.724 122.820 -0.036 0.000 2.540 19 A HA 0.077 4.397 4.320 -0.000 0.000 0.264 19 A C 1.441 179.009 177.584 -0.027 0.000 1.080 19 A CA 0.479 52.505 52.037 -0.019 0.000 0.776 19 A CB -0.702 18.291 19.000 -0.012 0.000 1.011 19 A HN 1.126 nan 8.150 nan 0.000 0.514 20 c N 2.559 121.148 118.600 -0.018 0.000 2.395 20 c HA -0.203 4.367 4.570 -0.000 0.000 0.287 20 c C 2.673 176.751 174.090 -0.019 0.000 1.281 20 c CA 1.310 57.628 56.329 -0.017 0.000 1.818 20 c CB -1.613 40.894 42.510 -0.006 0.000 1.990 20 c HN 1.006 nan 8.230 nan 0.000 0.516 21 G N 0.119 108.910 108.800 -0.016 0.000 2.448 21 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 21 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 21 G C 1.300 176.189 174.900 -0.020 0.000 1.127 21 G CA 0.433 45.524 45.100 -0.014 0.000 0.766 21 G HN 0.412 nan 8.290 nan 0.000 0.552 22 L N -0.166 121.041 121.223 -0.028 0.000 2.275 22 L HA 0.243 4.583 4.340 -0.000 0.000 0.215 22 L C 1.110 177.959 176.870 -0.036 0.000 1.119 22 L CA 0.824 55.644 54.840 -0.033 0.000 0.790 22 L CB -1.032 41.000 42.059 -0.045 0.000 0.919 22 L HN 0.152 nan 8.230 nan 0.000 0.443 23 L N -0.326 120.875 121.223 -0.037 0.000 2.333 23 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 23 L C 0.473 177.329 176.870 -0.023 0.000 1.004 23 L CA -0.936 53.883 54.840 -0.035 0.000 0.820 23 L CB 1.562 43.593 42.059 -0.047 0.000 1.247 23 L HN -0.121 nan 8.230 nan 0.000 0.416 24 R N 1.629 122.117 120.500 -0.019 0.000 2.466 24 R HA -0.070 4.270 4.340 -0.000 0.000 0.280 24 R C 0.121 176.415 176.300 -0.010 0.000 0.926 24 R CA 0.415 56.507 56.100 -0.013 0.000 1.127 24 R CB 0.136 30.429 30.300 -0.012 0.000 0.871 24 R HN 0.712 nan 8.270 nan 0.000 0.421 25 T N 4.402 118.952 114.554 -0.007 0.000 2.704 25 T HA 0.055 4.405 4.350 -0.000 0.000 0.271 25 T C -1.976 172.723 174.700 -0.002 0.000 1.000 25 T CA -1.303 60.794 62.100 -0.004 0.000 1.216 25 T CB 0.081 68.947 68.868 -0.003 0.000 0.961 25 T HN 0.395 nan 8.240 nan 0.000 0.515 26 P HA 0.095 nan 4.420 nan 0.000 0.253 26 P C 0.420 177.721 177.300 0.003 0.000 1.170 26 P CA -0.200 62.902 63.100 0.003 0.000 0.806 26 P CB 0.249 31.953 31.700 0.007 0.000 0.775 27 R N 6.212 126.714 120.500 0.002 0.000 2.547 27 R HA -0.036 4.304 4.340 -0.000 0.000 0.269 27 R C -1.989 174.314 176.300 0.004 0.000 0.968 27 R CA -0.451 55.651 56.100 0.002 0.000 1.101 27 R CB -0.931 29.370 30.300 0.002 0.000 0.898 27 R HN 0.323 nan 8.270 nan 0.000 0.416 28 P HA 0.235 nan 4.420 nan 0.000 0.273 28 P C -0.927 176.375 177.300 0.003 0.000 1.428 28 P CA -0.115 62.987 63.100 0.003 0.000 0.995 28 P CB 1.279 32.981 31.700 0.002 0.000 1.286 29 K N 1.793 122.196 120.400 0.004 0.000 3.010 29 K HA 0.238 4.558 4.320 -0.000 0.000 0.205 29 K C -1.876 174.727 176.600 0.005 0.000 1.704 29 K CA 0.006 56.295 56.287 0.004 0.000 1.297 29 K CB -1.446 31.057 32.500 0.005 0.000 2.032 29 K HN 0.218 nan 8.250 nan 0.000 0.573 30 P HA 0.041 nan 4.420 nan 0.000 0.251 30 P C -1.029 176.274 177.300 0.004 0.000 1.154 30 P CA 0.341 63.445 63.100 0.006 0.000 0.805 30 P CB 0.622 32.327 31.700 0.008 0.000 0.759 31 A N 0.000 122.822 122.820 0.003 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 0.002 0.000 0.836 31 A CB 0.000 19.001 19.000 0.002 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486