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 2wq0_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQLEDKIEE NTSKIYHNTN EIARNTKLVG E 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.299 176.300 -0.001 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 2 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 3 K N 0.925 121.324 120.400 -0.001 0.000 2.057 3 K HA -0.065 4.254 4.320 -0.002 0.000 0.206 3 K C 1.790 178.390 176.600 -0.001 0.000 1.050 3 K CA 2.070 58.356 56.287 -0.002 0.000 0.935 3 K CB -0.296 32.203 32.500 -0.002 0.000 0.715 3 K HN 0.686 nan 8.250 nan 0.000 0.439 4 Q N -0.044 119.756 119.800 -0.000 0.000 2.119 4 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 4 Q C 2.002 178.002 176.000 0.001 0.000 0.972 4 Q CA 0.733 56.536 55.803 0.001 0.000 0.847 4 Q CB 0.141 28.880 28.738 0.001 0.000 0.903 4 Q HN 0.156 nan 8.270 nan 0.000 0.433 5 L N 0.870 122.094 121.223 0.001 0.000 2.046 5 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 5 L C 2.080 178.950 176.870 0.000 0.000 1.077 5 L CA 1.802 56.642 54.840 0.001 0.000 0.747 5 L CB -0.952 41.108 42.059 0.001 0.000 0.896 5 L HN 0.365 nan 8.230 nan 0.000 0.432 6 E N -0.232 119.967 120.200 -0.001 0.000 2.118 6 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 6 E C 1.501 178.099 176.600 -0.002 0.000 0.992 6 E CA 1.332 57.731 56.400 -0.002 0.000 0.804 6 E CB 0.036 29.734 29.700 -0.004 0.000 0.741 6 E HN 0.485 nan 8.360 nan 0.000 0.458 7 D N 0.095 120.494 120.400 -0.001 0.000 2.323 7 D HA -0.034 4.604 4.640 -0.002 0.000 0.209 7 D C 1.444 177.745 176.300 0.003 0.000 0.973 7 D CA 0.598 54.598 54.000 -0.001 0.000 0.874 7 D CB 0.080 40.879 40.800 -0.001 0.000 0.930 7 D HN 0.096 nan 8.370 nan 0.000 0.521 8 K N 0.335 120.737 120.400 0.004 0.000 2.062 8 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 8 K C 2.167 178.771 176.600 0.007 0.000 1.051 8 K CA 0.462 56.753 56.287 0.006 0.000 0.941 8 K CB 0.150 32.654 32.500 0.006 0.000 0.719 8 K HN 0.115 nan 8.250 nan 0.000 0.440 9 I N 1.277 121.849 120.570 0.004 0.000 2.226 9 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 9 I C 2.413 178.531 176.117 0.002 0.000 1.100 9 I CA 1.135 62.437 61.300 0.003 0.000 1.374 9 I CB -0.144 37.856 38.000 0.001 0.000 1.057 9 I HN 0.152 nan 8.210 nan 0.000 0.413 10 E N 0.786 120.985 120.200 -0.001 0.000 2.106 10 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 10 E C 2.046 178.647 176.600 0.002 0.000 0.984 10 E CA 1.125 57.522 56.400 -0.006 0.000 0.806 10 E CB -0.076 29.617 29.700 -0.011 0.000 0.750 10 E HN 0.527 nan 8.360 nan 0.000 0.458 11 E N 0.384 120.590 120.200 0.010 0.000 2.077 11 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 11 E C 1.871 178.489 176.600 0.031 0.000 0.989 11 E CA 0.796 57.209 56.400 0.023 0.000 0.800 11 E CB 0.002 29.716 29.700 0.022 0.000 0.746 11 E HN 0.144 nan 8.360 nan 0.000 0.452 12 N N 0.050 118.764 118.700 0.023 0.000 2.084 12 N HA -0.106 4.633 4.740 -0.002 0.000 0.190 12 N C 1.853 177.380 175.510 0.028 0.000 1.030 12 N CA 1.438 54.503 53.050 0.026 0.000 0.849 12 N CB -0.644 37.854 38.487 0.018 0.000 1.012 12 N HN 0.070 nan 8.380 nan 0.000 0.423 13 T N 0.436 115.000 114.554 0.016 0.000 2.759 13 T HA -0.071 4.278 4.350 -0.002 0.000 0.269 13 T C 2.106 176.816 174.700 0.016 0.000 1.042 13 T CA 1.323 63.430 62.100 0.012 0.000 1.140 13 T CB -0.260 68.603 68.868 -0.008 0.000 0.864 13 T HN 0.188 nan 8.240 nan 0.000 0.455 14 S N 0.878 116.582 115.700 0.008 0.000 2.368 14 S HA -0.049 4.419 4.470 -0.002 0.000 0.224 14 S C 2.076 176.727 174.600 0.085 0.000 1.029 14 S CA 0.976 59.178 58.200 0.003 0.000 0.988 14 S CB -0.151 63.074 63.200 0.042 0.000 0.838 14 S HN 0.507 nan 8.310 nan 0.000 0.462 15 K N 0.792 121.261 120.400 0.115 0.000 2.063 15 K HA -0.024 4.294 4.320 -0.002 0.000 0.208 15 K C 1.952 178.615 176.600 0.106 0.000 1.048 15 K CA 1.231 57.602 56.287 0.141 0.000 0.928 15 K CB -0.355 32.200 32.500 0.091 0.000 0.713 15 K HN 0.329 nan 8.250 nan 0.000 0.442 16 I N 0.044 120.655 120.570 0.069 0.000 2.226 16 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 16 I C 2.371 178.511 176.117 0.038 0.000 1.100 16 I CA 1.261 62.589 61.300 0.047 0.000 1.374 16 I CB -0.325 37.698 38.000 0.039 0.000 1.057 16 I HN 0.162 nan 8.210 nan 0.000 0.413 17 Y N 1.404 121.640 120.300 -0.106 0.000 2.128 17 Y HA -0.330 4.220 4.550 0.001 0.000 0.284 17 Y C 2.788 178.597 175.900 -0.152 0.000 1.154 17 Y CA 1.883 59.880 58.100 -0.172 0.000 1.149 17 Y CB -0.413 37.871 38.460 -0.294 0.000 0.976 17 Y HN 0.199 nan 8.280 nan 0.000 0.505 18 H N -0.264 118.816 119.070 0.017 0.000 2.389 18 H HA -0.111 4.443 4.556 -0.003 0.000 0.299 18 H C 1.918 177.186 175.328 -0.099 0.000 1.081 18 H CA 1.406 57.407 56.048 -0.078 0.000 1.345 18 H CB -0.443 29.349 29.762 0.050 0.000 1.393 18 H HN 0.397 nan 8.280 nan 0.000 0.520 19 N N 0.206 118.939 118.700 0.056 0.000 2.069 19 N HA -0.112 4.627 4.740 -0.002 0.000 0.191 19 N C 1.920 177.406 175.510 -0.040 0.000 1.031 19 N CA 1.557 54.614 53.050 0.012 0.000 0.852 19 N CB -0.666 37.832 38.487 0.018 0.000 1.018 19 N HN 0.284 nan 8.380 nan 0.000 0.423 20 T N 1.565 116.069 114.554 -0.082 0.000 2.720 20 T HA -0.083 4.265 4.350 -0.002 0.000 0.268 20 T C 1.533 176.156 174.700 -0.128 0.000 1.037 20 T CA 1.108 63.147 62.100 -0.102 0.000 1.144 20 T CB -0.225 68.573 68.868 -0.117 0.000 0.864 20 T HN 0.263 nan 8.240 nan 0.000 0.444 21 N N 0.809 119.389 118.700 -0.201 0.000 2.188 21 N HA -0.047 4.692 4.740 -0.002 0.000 0.184 21 N C 1.966 177.427 175.510 -0.082 0.000 1.018 21 N CA 0.743 53.692 53.050 -0.169 0.000 0.858 21 N CB -0.236 38.110 38.487 -0.234 0.000 0.989 21 N HN 0.378 nan 8.380 nan 0.000 0.426 22 E N 0.922 121.089 120.200 -0.056 0.000 2.072 22 E HA -0.043 4.306 4.350 -0.002 0.000 0.191 22 E C 2.183 178.767 176.600 -0.028 0.000 0.985 22 E CA 0.384 56.766 56.400 -0.030 0.000 0.801 22 E CB -0.189 29.503 29.700 -0.014 0.000 0.750 22 E HN 0.394 nan 8.360 nan 0.000 0.452 23 I N 1.181 121.732 120.570 -0.031 0.000 2.163 23 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 23 I C 2.528 178.629 176.117 -0.027 0.000 1.085 23 I CA 1.267 62.552 61.300 -0.025 0.000 1.347 23 I CB -0.376 37.609 38.000 -0.025 0.000 1.044 23 I HN 0.006 nan 8.210 nan 0.000 0.408 24 A N 0.634 123.432 122.820 -0.037 0.000 1.933 24 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 24 A C 2.446 180.015 177.584 -0.025 0.000 1.175 24 A CA 1.865 53.882 52.037 -0.033 0.000 0.628 24 A CB -0.665 18.309 19.000 -0.043 0.000 0.814 24 A HN 0.394 nan 8.150 nan 0.000 0.444 25 R N -0.284 120.201 120.500 -0.026 0.000 2.073 25 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 25 R C 1.739 178.030 176.300 -0.014 0.000 1.134 25 R CA 1.760 57.849 56.100 -0.019 0.000 0.952 25 R CB -0.315 29.974 30.300 -0.018 0.000 0.850 25 R HN 0.508 nan 8.270 nan 0.000 0.433 26 N N -0.113 118.578 118.700 -0.015 0.000 2.120 26 N HA -0.116 4.622 4.740 -0.002 0.000 0.188 26 N C 1.624 177.128 175.510 -0.010 0.000 1.024 26 N CA 1.924 54.967 53.050 -0.011 0.000 0.852 26 N CB -0.653 37.828 38.487 -0.011 0.000 1.003 26 N HN 0.234 nan 8.380 nan 0.000 0.424 27 T N 1.178 115.725 114.554 -0.012 0.000 2.684 27 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 27 T C 1.883 176.577 174.700 -0.009 0.000 1.036 27 T CA 1.337 63.431 62.100 -0.010 0.000 1.148 27 T CB -0.059 68.802 68.868 -0.012 0.000 0.863 27 T HN 0.341 nan 8.240 nan 0.000 0.436 28 K N 0.631 121.025 120.400 -0.010 0.000 2.057 28 K HA 0.013 4.332 4.320 -0.002 0.000 0.207 28 K C 2.195 178.791 176.600 -0.007 0.000 1.049 28 K CA 1.067 57.350 56.287 -0.008 0.000 0.931 28 K CB -0.256 32.238 32.500 -0.009 0.000 0.714 28 K HN 0.288 nan 8.250 nan 0.000 0.440 29 L N 1.008 122.226 121.223 -0.007 0.000 2.217 29 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 29 L C 2.143 179.010 176.870 -0.005 0.000 1.107 29 L CA 0.606 55.442 54.840 -0.006 0.000 0.783 29 L CB -0.126 41.929 42.059 -0.006 0.000 0.919 29 L HN 0.170 nan 8.230 nan 0.000 0.442 30 V N -3.364 116.546 119.914 -0.005 0.000 3.541 30 V HA 0.258 4.377 4.120 -0.002 0.000 0.267 30 V C 1.120 177.212 176.094 -0.004 0.000 1.213 30 V CA 0.179 62.476 62.300 -0.005 0.000 1.149 30 V CB -1.180 30.640 31.823 -0.005 0.000 0.822 30 V HN 0.165 nan 8.190 nan 0.000 0.462 31 G N 0.179 108.976 108.800 -0.005 0.000 2.507 31 G HA2 0.459 4.418 3.960 -0.002 0.000 0.271 31 G HA3 0.459 4.418 3.960 -0.002 0.000 0.271 31 G C -0.185 174.713 174.900 -0.003 0.000 1.189 31 G CA -0.344 44.754 45.100 -0.004 0.000 0.859 31 G HN 0.253 nan 8.290 nan 0.000 0.542 32 E N 0.000 120.198 120.200 -0.003 0.000 2.725 32 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 32 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 32 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440