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 1yhq_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.210 121.607 120.400 -0.005 0.000 2.425 2 K HA 0.303 4.623 4.320 -0.000 0.000 0.259 2 K C -0.112 176.485 176.600 -0.004 0.000 0.978 2 K CA -0.668 55.615 56.287 -0.005 0.000 0.883 2 K CB 2.007 34.505 32.500 -0.004 0.000 1.110 2 K HN 0.805 nan 8.250 nan 0.000 0.436 3 K N 0.381 120.778 120.400 -0.006 0.000 2.205 3 K HA 0.317 4.637 4.320 -0.000 0.000 0.279 3 K C 0.304 176.902 176.600 -0.004 0.000 1.027 3 K CA -0.485 55.799 56.287 -0.004 0.000 0.932 3 K CB 0.983 33.480 32.500 -0.006 0.000 1.032 3 K HN 0.473 nan 8.250 nan 0.000 0.466 4 S N 1.616 117.315 115.700 -0.002 0.000 2.655 4 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 4 S C 1.023 175.622 174.600 -0.002 0.000 1.240 4 S CA -0.637 57.562 58.200 -0.002 0.000 0.986 4 S CB 1.373 64.573 63.200 -0.000 0.000 0.985 4 S HN 0.870 nan 8.310 nan 0.000 0.562 5 K N 0.170 120.569 120.400 -0.001 0.000 2.097 5 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 5 K C 2.164 178.764 176.600 -0.000 0.000 1.049 5 K CA 1.225 57.511 56.287 -0.001 0.000 0.933 5 K CB -0.835 31.664 32.500 -0.001 0.000 0.717 5 K HN 0.725 nan 8.250 nan 0.000 0.442 6 A N 0.488 123.308 122.820 0.001 0.000 1.873 6 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 6 A C 2.187 179.772 177.584 0.002 0.000 1.186 6 A CA 2.036 54.074 52.037 0.002 0.000 0.616 6 A CB -1.021 17.980 19.000 0.002 0.000 0.823 6 A HN 0.399 nan 8.150 nan 0.000 0.442 7 T N -0.345 114.210 114.554 0.002 0.000 2.720 7 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 7 T C 1.979 176.680 174.700 0.001 0.000 1.037 7 T CA 1.837 63.938 62.100 0.002 0.000 1.144 7 T CB -0.193 68.676 68.868 0.001 0.000 0.864 7 T HN 0.594 nan 8.240 nan 0.000 0.444 8 K N 0.896 121.295 120.400 -0.001 0.000 2.057 8 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 8 K C 2.246 178.846 176.600 -0.000 0.000 1.049 8 K CA 1.334 57.620 56.287 -0.002 0.000 0.931 8 K CB -0.018 32.480 32.500 -0.004 0.000 0.714 8 K HN 0.235 nan 8.250 nan 0.000 0.440 9 K N 0.112 120.513 120.400 0.001 0.000 2.063 9 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 9 K C 2.288 178.890 176.600 0.004 0.000 1.048 9 K CA 1.607 57.896 56.287 0.003 0.000 0.928 9 K CB -0.110 32.392 32.500 0.003 0.000 0.713 9 K HN 0.135 nan 8.250 nan 0.000 0.442 10 R N 0.764 121.267 120.500 0.005 0.000 2.073 10 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 10 R C 2.402 178.706 176.300 0.008 0.000 1.134 10 R CA 1.186 57.290 56.100 0.007 0.000 0.952 10 R CB -0.419 29.885 30.300 0.007 0.000 0.850 10 R HN 0.153 nan 8.270 nan 0.000 0.433 11 L N 0.189 121.415 121.223 0.006 0.000 2.042 11 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 11 L C 2.708 179.582 176.870 0.006 0.000 1.076 11 L CA 1.249 56.093 54.840 0.006 0.000 0.749 11 L CB -0.668 41.392 42.059 0.001 0.000 0.893 11 L HN 0.280 nan 8.230 nan 0.000 0.432 12 A N 0.230 123.052 122.820 0.004 0.000 1.883 12 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 12 A C 2.404 179.993 177.584 0.008 0.000 1.186 12 A CA 2.257 54.297 52.037 0.004 0.000 0.624 12 A CB -0.539 18.462 19.000 0.003 0.000 0.822 12 A HN 0.348 nan 8.150 nan 0.000 0.444 13 K N -0.391 120.015 120.400 0.009 0.000 2.032 13 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 13 K C 1.961 178.569 176.600 0.013 0.000 1.048 13 K CA 1.530 57.824 56.287 0.011 0.000 0.927 13 K CB -0.366 32.140 32.500 0.011 0.000 0.712 13 K HN 0.474 nan 8.250 nan 0.000 0.441 14 L N 0.861 122.092 121.223 0.014 0.000 2.043 14 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 14 L C 2.303 179.186 176.870 0.021 0.000 1.075 14 L CA 1.805 56.657 54.840 0.018 0.000 0.752 14 L CB -0.557 41.514 42.059 0.020 0.000 0.891 14 L HN 0.394 nan 8.230 nan 0.000 0.432 15 D N -0.141 120.270 120.400 0.019 0.000 2.117 15 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 15 D C 1.959 178.270 176.300 0.019 0.000 0.982 15 D CA 1.448 55.461 54.000 0.021 0.000 0.828 15 D CB -0.056 40.752 40.800 0.013 0.000 0.967 15 D HN 0.230 nan 8.370 nan 0.000 0.464 16 N N -0.657 118.052 118.700 0.015 0.000 2.120 16 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 16 N C 1.739 177.257 175.510 0.013 0.000 1.024 16 N CA 0.707 53.766 53.050 0.014 0.000 0.852 16 N CB 0.008 38.503 38.487 0.013 0.000 1.003 16 N HN 0.302 nan 8.380 nan 0.000 0.424 17 Q N 0.177 119.985 119.800 0.013 0.000 2.291 17 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 17 Q C 0.863 176.868 176.000 0.009 0.000 0.976 17 Q CA 0.748 56.557 55.803 0.010 0.000 0.875 17 Q CB -0.253 28.493 28.738 0.012 0.000 0.927 17 Q HN 0.453 nan 8.270 nan 0.000 0.450 18 N N 0.931 119.641 118.700 0.017 0.000 2.485 18 N HA -0.031 4.709 4.740 -0.000 0.000 0.199 18 N C -0.224 175.296 175.510 0.017 0.000 1.236 18 N CA -0.360 52.704 53.050 0.023 0.000 0.852 18 N CB 0.383 38.895 38.487 0.041 0.000 1.018 18 N HN 0.155 nan 8.380 nan 0.000 0.457 19 S N -0.622 115.081 115.700 0.005 0.000 2.686 19 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 19 S C 0.169 174.755 174.600 -0.023 0.000 1.194 19 S CA -0.851 57.348 58.200 -0.002 0.000 0.990 19 S CB 2.019 65.218 63.200 -0.001 0.000 1.029 19 S HN 0.215 nan 8.310 nan 0.000 0.560 20 R N -0.620 119.861 120.500 -0.033 0.000 2.607 20 R HA 0.565 4.905 4.340 -0.000 0.000 0.261 20 R C -1.133 175.110 176.300 -0.095 0.000 1.051 20 R CA -0.783 55.281 56.100 -0.060 0.000 1.110 20 R CB 0.711 30.981 30.300 -0.051 0.000 1.158 20 R HN 0.574 nan 8.270 nan 0.000 0.543 21 V N 4.998 124.835 119.914 -0.129 0.000 2.446 21 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 21 V C -1.677 174.284 176.094 -0.222 0.000 1.030 21 V CA -1.109 61.077 62.300 -0.189 0.000 1.033 21 V CB 0.335 32.040 31.823 -0.195 0.000 0.993 21 V HN 0.838 nan 8.190 nan 0.000 0.477 22 P HA -0.021 nan 4.420 nan 0.000 0.266 22 P C 0.797 177.885 177.300 -0.354 0.000 1.186 22 P CA 0.303 63.202 63.100 -0.336 0.000 0.767 22 P CB 0.796 32.187 31.700 -0.515 0.000 0.820 23 A N 4.284 127.016 122.820 -0.147 0.000 1.892 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 23 A C 2.075 179.647 177.584 -0.019 0.000 1.188 23 A CA 1.953 53.962 52.037 -0.048 0.000 0.631 23 A CB -1.682 17.350 19.000 0.053 0.000 0.822 23 A HN 0.851 nan 8.150 nan 0.000 0.447 24 W N -0.179 121.119 121.300 -0.003 0.000 2.402 24 W HA -0.040 4.620 4.660 -0.000 0.000 0.286 24 W C 1.345 177.863 176.519 -0.002 0.000 1.221 24 W CA 1.194 58.537 57.345 -0.002 0.000 1.257 24 W CB -1.352 28.108 29.460 -0.001 0.000 1.120 24 W HN 0.121 nan 8.180 nan 0.000 0.551 25 V N 2.283 121.865 119.914 -0.553 0.000 2.594 25 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 25 V C 2.733 178.733 176.094 -0.157 0.000 1.069 25 V CA 1.962 63.994 62.300 -0.445 0.000 1.082 25 V CB -0.733 30.692 31.823 -0.663 0.000 0.680 25 V HN 0.076 nan 8.190 nan 0.000 0.469 26 M N -0.697 118.826 119.600 -0.128 0.000 2.099 26 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 26 M C 2.198 178.497 176.300 -0.002 0.000 1.067 26 M CA 1.864 57.128 55.300 -0.060 0.000 1.124 26 M CB -1.079 31.489 32.600 -0.053 0.000 1.353 26 M HN 0.287 nan 8.290 nan 0.000 0.410 27 L N -0.195 121.052 121.223 0.040 0.000 1.988 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 27 L C 2.642 179.557 176.870 0.074 0.000 1.071 27 L CA 1.333 56.212 54.840 0.064 0.000 0.744 27 L CB -0.893 41.224 42.059 0.096 0.000 0.893 27 L HN 0.294 nan 8.230 nan 0.000 0.433 28 K N 0.137 120.610 120.400 0.122 0.000 2.089 28 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 28 K C 1.782 178.427 176.600 0.074 0.000 1.048 28 K CA 2.088 58.451 56.287 0.128 0.000 0.926 28 K CB -0.117 32.521 32.500 0.230 0.000 0.714 28 K HN 0.468 nan 8.250 nan 0.000 0.448 29 T N -1.644 112.936 114.554 0.043 0.000 3.144 29 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 29 T C -0.230 174.480 174.700 0.016 0.000 1.089 29 T CA 0.124 62.237 62.100 0.022 0.000 0.989 29 T CB -0.083 68.784 68.868 -0.002 0.000 0.992 29 T HN 0.218 nan 8.240 nan 0.000 0.540 30 D N 2.428 122.840 120.400 0.021 0.000 2.686 30 D HA -0.180 4.460 4.640 -0.000 0.000 0.235 30 D C 0.283 176.587 176.300 0.007 0.000 1.160 30 D CA 1.051 55.060 54.000 0.016 0.000 0.645 30 D CB -0.975 39.836 40.800 0.017 0.000 1.039 30 D HN 0.728 nan 8.370 nan 0.000 0.423 36 N N 2.751 121.250 118.700 -0.335 0.000 2.645 36 N HA 0.075 4.815 4.740 -0.000 0.000 0.233 36 N C 0.005 175.386 175.510 -0.214 0.000 1.058 36 N CA -0.014 52.877 53.050 -0.264 0.000 0.942 36 N CB 0.395 38.804 38.487 -0.131 0.000 1.210 36 N HN 0.623 nan 8.380 nan 0.000 0.512 37 H N 1.351 120.409 119.070 -0.019 0.000 2.570 37 H HA 0.009 4.565 4.556 0.000 0.000 0.280 37 H C 0.321 175.644 175.328 -0.009 0.000 1.038 37 H CA 0.906 56.945 56.048 -0.014 0.000 1.186 37 H CB 0.460 30.213 29.762 -0.014 0.000 1.339 37 H HN 0.360 nan 8.280 nan 0.000 0.615 38 K N 0.691 121.122 120.400 0.052 0.000 2.676 38 K HA 0.177 4.497 4.320 -0.000 0.000 0.205 38 K C -0.286 176.328 176.600 0.023 0.000 1.084 38 K CA -0.271 56.041 56.287 0.040 0.000 1.057 38 K CB 0.924 33.445 32.500 0.034 0.000 0.791 38 K HN 0.133 nan 8.250 nan 0.000 0.484 39 R N 2.030 122.540 120.500 0.016 0.000 2.343 39 R HA 0.118 4.458 4.340 -0.000 0.000 0.326 39 R C -0.019 176.304 176.300 0.037 0.000 1.055 39 R CA 0.141 56.253 56.100 0.020 0.000 0.961 39 R CB 0.423 30.727 30.300 0.007 0.000 0.978 39 R HN 0.060 nan 8.270 nan 0.000 0.443 40 R N 2.312 122.842 120.500 0.051 0.000 2.393 40 R HA 0.154 4.494 4.340 -0.000 0.000 0.310 40 R C -1.052 175.307 176.300 0.098 0.000 0.968 40 R CA -0.782 55.354 56.100 0.060 0.000 0.867 40 R CB 0.868 31.196 30.300 0.046 0.000 1.124 40 R HN 0.540 nan 8.270 nan 0.000 0.450 41 H N 4.439 123.491 119.070 -0.030 0.000 2.467 41 H HA 0.115 4.671 4.556 -0.000 0.000 0.331 41 H C 0.884 176.164 175.328 -0.080 0.000 1.120 41 H CA -0.628 55.371 56.048 -0.083 0.000 1.270 41 H CB 0.690 30.326 29.762 -0.210 0.000 1.466 41 H HN 0.735 nan 8.280 nan 0.000 0.504 42 W N 4.471 125.417 121.300 -0.590 0.000 2.342 42 W HA -0.130 4.530 4.660 0.000 0.000 0.297 42 W C 1.199 177.552 176.519 -0.277 0.000 1.213 42 W CA 0.893 58.017 57.345 -0.369 0.000 1.251 42 W CB -0.404 28.854 29.460 -0.337 0.000 1.136 42 W HN 0.564 nan 8.180 nan 0.000 0.526 43 R N 0.333 120.064 120.500 -1.282 0.000 2.055 43 R HA 0.001 4.341 4.340 -0.000 0.000 0.221 43 R C 2.671 178.808 176.300 -0.271 0.000 1.154 43 R CA 0.606 56.216 56.100 -0.817 0.000 0.975 43 R CB -0.262 29.233 30.300 -1.341 0.000 0.869 43 R HN -0.223 nan 8.270 nan 0.000 0.437 44 R N 0.791 121.234 120.500 -0.094 0.000 2.152 44 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 44 R C 0.257 176.535 176.300 -0.036 0.000 1.117 44 R CA 0.692 56.761 56.100 -0.051 0.000 0.981 44 R CB -0.516 29.756 30.300 -0.045 0.000 0.870 44 R HN 0.321 nan 8.270 nan 0.000 0.451 45 N N 0.314 118.995 118.700 -0.031 0.000 2.592 45 N HA 0.116 4.856 4.740 -0.000 0.000 0.292 45 N C -1.071 174.438 175.510 -0.002 0.000 1.260 45 N CA -0.413 52.632 53.050 -0.008 0.000 0.910 45 N CB 1.526 40.020 38.487 0.012 0.000 1.257 45 N HN -0.065 nan 8.380 nan 0.000 0.569 46 D N 0.304 120.710 120.400 0.010 0.000 2.863 46 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 46 D C -0.597 175.715 176.300 0.020 0.000 1.211 46 D CA -0.238 53.773 54.000 0.018 0.000 0.888 46 D CB 1.771 42.579 40.800 0.013 0.000 1.483 46 D HN 0.527 nan 8.370 nan 0.000 0.533 47 T N 1.016 115.585 114.554 0.025 0.000 2.810 47 T HA 0.390 4.740 4.350 -0.000 0.000 0.277 47 T C 0.290 175.001 174.700 0.018 0.000 0.973 47 T CA -0.562 61.552 62.100 0.023 0.000 0.949 47 T CB 1.300 70.183 68.868 0.026 0.000 1.075 47 T HN 0.163 nan 8.240 nan 0.000 0.537 48 D N 0.389 120.799 120.400 0.015 0.000 2.387 48 D HA 0.531 5.171 4.640 -0.000 0.000 0.251 48 D C 0.284 176.591 176.300 0.012 0.000 1.141 48 D CA 0.146 54.154 54.000 0.012 0.000 0.987 48 D CB 0.332 41.138 40.800 0.011 0.000 1.116 48 D HN 0.852 nan 8.370 nan 0.000 0.491 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440