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 1yit_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 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 K N 1.575 121.973 120.400 -0.003 0.000 2.281 2 K HA 0.260 4.580 4.320 -0.000 0.000 0.272 2 K C 0.257 176.855 176.600 -0.003 0.000 1.048 2 K CA -0.595 55.689 56.287 -0.004 0.000 0.898 2 K CB 1.887 34.385 32.500 -0.003 0.000 1.128 2 K HN 0.787 nan 8.250 nan 0.000 0.460 3 K N 0.335 120.733 120.400 -0.004 0.000 2.144 3 K HA 0.265 4.585 4.320 -0.000 0.000 0.270 3 K C 0.291 176.890 176.600 -0.002 0.000 1.005 3 K CA -0.516 55.770 56.287 -0.002 0.000 0.932 3 K CB 0.932 33.430 32.500 -0.003 0.000 1.021 3 K HN 0.472 nan 8.250 nan 0.000 0.462 4 S N 1.155 116.855 115.700 -0.001 0.000 2.686 4 S HA 0.098 4.568 4.470 -0.000 0.000 0.270 4 S C 0.974 175.574 174.600 -0.000 0.000 1.194 4 S CA -0.663 57.537 58.200 -0.000 0.000 0.990 4 S CB 1.362 64.562 63.200 0.001 0.000 1.029 4 S HN 0.862 nan 8.310 nan 0.000 0.560 5 K N -0.130 120.270 120.400 -0.000 0.000 2.148 5 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 5 K C 2.052 178.653 176.600 0.001 0.000 1.050 5 K CA 1.076 57.363 56.287 0.000 0.000 0.942 5 K CB -0.732 31.768 32.500 0.000 0.000 0.724 5 K HN 0.710 nan 8.250 nan 0.000 0.446 6 A N 0.336 123.157 122.820 0.002 0.000 1.874 6 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 6 A C 2.150 179.736 177.584 0.003 0.000 1.189 6 A CA 1.767 53.806 52.037 0.003 0.000 0.615 6 A CB -0.876 18.126 19.000 0.003 0.000 0.830 6 A HN 0.338 nan 8.150 nan 0.000 0.443 7 T N -0.206 114.349 114.554 0.003 0.000 2.720 7 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 7 T C 1.999 176.701 174.700 0.003 0.000 1.037 7 T CA 1.908 64.010 62.100 0.004 0.000 1.144 7 T CB -0.202 68.667 68.868 0.003 0.000 0.864 7 T HN 0.593 nan 8.240 nan 0.000 0.444 8 K N 0.809 121.209 120.400 0.001 0.000 2.097 8 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 8 K C 2.231 178.833 176.600 0.002 0.000 1.049 8 K CA 1.274 57.561 56.287 0.000 0.000 0.933 8 K CB 0.005 32.504 32.500 -0.002 0.000 0.717 8 K HN 0.215 nan 8.250 nan 0.000 0.442 9 K N 0.006 120.408 120.400 0.003 0.000 2.097 9 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 9 K C 2.250 178.854 176.600 0.006 0.000 1.050 9 K CA 1.275 57.565 56.287 0.004 0.000 0.938 9 K CB -0.003 32.500 32.500 0.005 0.000 0.718 9 K HN 0.152 nan 8.250 nan 0.000 0.442 10 R N 0.744 121.248 120.500 0.007 0.000 2.062 10 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 10 R C 2.406 178.712 176.300 0.010 0.000 1.136 10 R CA 1.092 57.198 56.100 0.009 0.000 0.948 10 R CB -0.506 29.799 30.300 0.009 0.000 0.845 10 R HN 0.129 nan 8.270 nan 0.000 0.430 11 L N 0.565 121.793 121.223 0.009 0.000 2.081 11 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 11 L C 2.711 179.586 176.870 0.010 0.000 1.080 11 L CA 1.293 56.139 54.840 0.010 0.000 0.754 11 L CB -0.624 41.438 42.059 0.006 0.000 0.893 11 L HN 0.298 nan 8.230 nan 0.000 0.433 12 A N 0.194 123.018 122.820 0.007 0.000 1.865 12 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 12 A C 2.386 179.977 177.584 0.011 0.000 1.191 12 A CA 2.160 54.201 52.037 0.007 0.000 0.623 12 A CB -0.516 18.487 19.000 0.005 0.000 0.826 12 A HN 0.355 nan 8.150 nan 0.000 0.444 13 K N -0.345 120.061 120.400 0.011 0.000 2.063 13 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 13 K C 1.917 178.527 176.600 0.016 0.000 1.048 13 K CA 1.469 57.764 56.287 0.013 0.000 0.928 13 K CB -0.349 32.158 32.500 0.012 0.000 0.713 13 K HN 0.465 nan 8.250 nan 0.000 0.442 14 L N 0.821 122.054 121.223 0.017 0.000 2.079 14 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 14 L C 2.260 179.146 176.870 0.026 0.000 1.081 14 L CA 1.710 56.563 54.840 0.022 0.000 0.752 14 L CB -0.514 41.560 42.059 0.023 0.000 0.896 14 L HN 0.377 nan 8.230 nan 0.000 0.433 15 D N -0.156 120.258 120.400 0.023 0.000 2.144 15 D HA -0.225 4.415 4.640 -0.000 0.000 0.199 15 D C 1.921 178.236 176.300 0.025 0.000 0.984 15 D CA 1.477 55.493 54.000 0.026 0.000 0.834 15 D CB 0.008 40.819 40.800 0.018 0.000 0.955 15 D HN 0.235 nan 8.370 nan 0.000 0.465 16 N N -0.895 117.817 118.700 0.020 0.000 2.171 16 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 16 N C 1.731 177.251 175.510 0.016 0.000 1.021 16 N CA 0.498 53.559 53.050 0.018 0.000 0.854 16 N CB 0.055 38.552 38.487 0.017 0.000 0.994 16 N HN 0.224 nan 8.380 nan 0.000 0.426 17 Q N 0.163 119.973 119.800 0.016 0.000 2.368 17 Q HA -0.103 4.237 4.340 -0.000 0.000 0.210 17 Q C 0.579 176.586 176.000 0.013 0.000 0.982 17 Q CA 0.671 56.481 55.803 0.012 0.000 0.884 17 Q CB -0.266 28.481 28.738 0.015 0.000 0.933 17 Q HN 0.417 nan 8.270 nan 0.000 0.460 18 N N 1.088 119.801 118.700 0.022 0.000 2.410 18 N HA 0.001 4.741 4.740 -0.000 0.000 0.231 18 N C -0.823 174.702 175.510 0.025 0.000 1.172 18 N CA -0.420 52.648 53.050 0.030 0.000 0.849 18 N CB 0.373 38.889 38.487 0.048 0.000 1.116 18 N HN 0.110 nan 8.380 nan 0.000 0.485 19 S N -0.939 114.767 115.700 0.010 0.000 2.704 19 S HA 0.404 4.874 4.470 -0.000 0.000 0.305 19 S C -0.006 174.584 174.600 -0.017 0.000 1.107 19 S CA -0.986 57.217 58.200 0.004 0.000 0.993 19 S CB 2.419 65.623 63.200 0.006 0.000 1.110 19 S HN 0.227 nan 8.310 nan 0.000 0.534 20 R N -0.169 120.317 120.500 -0.022 0.000 2.726 20 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 20 R C -0.898 175.355 176.300 -0.079 0.000 1.097 20 R CA -0.469 55.603 56.100 -0.046 0.000 1.198 20 R CB 0.254 30.532 30.300 -0.036 0.000 1.114 20 R HN 0.595 nan 8.270 nan 0.000 0.550 21 V N 5.163 125.009 119.914 -0.113 0.000 2.427 21 V HA 0.166 4.286 4.120 -0.000 0.000 0.268 21 V C -1.708 174.262 176.094 -0.207 0.000 1.046 21 V CA -1.399 60.797 62.300 -0.173 0.000 0.970 21 V CB 0.723 32.434 31.823 -0.187 0.000 1.001 21 V HN 0.839 nan 8.190 nan 0.000 0.476 22 P HA -0.056 nan 4.420 nan 0.000 0.264 22 P C 0.825 177.921 177.300 -0.339 0.000 1.173 22 P CA 0.392 63.301 63.100 -0.317 0.000 0.761 22 P CB 0.757 32.141 31.700 -0.526 0.000 0.794 23 A N 5.169 127.919 122.820 -0.116 0.000 1.927 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 23 A C 2.050 179.630 177.584 -0.006 0.000 1.185 23 A CA 1.949 53.968 52.037 -0.029 0.000 0.639 23 A CB -1.630 17.409 19.000 0.066 0.000 0.820 23 A HN 0.852 nan 8.150 nan 0.000 0.451 24 W N -0.222 121.075 121.300 -0.004 0.000 2.402 24 W HA -0.041 4.619 4.660 -0.000 0.000 0.286 24 W C 1.349 177.865 176.519 -0.004 0.000 1.221 24 W CA 1.189 58.532 57.345 -0.004 0.000 1.257 24 W CB -1.357 28.102 29.460 -0.002 0.000 1.120 24 W HN 0.119 nan 8.180 nan 0.000 0.551 25 V N 2.339 121.880 119.914 -0.622 0.000 2.568 25 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 25 V C 2.746 178.727 176.094 -0.189 0.000 1.072 25 V CA 1.990 63.977 62.300 -0.520 0.000 1.084 25 V CB -0.716 30.673 31.823 -0.724 0.000 0.676 25 V HN 0.086 nan 8.190 nan 0.000 0.469 26 M N -0.758 118.757 119.600 -0.143 0.000 2.099 26 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 26 M C 2.222 178.516 176.300 -0.010 0.000 1.067 26 M CA 1.895 57.154 55.300 -0.069 0.000 1.124 26 M CB -1.059 31.508 32.600 -0.055 0.000 1.353 26 M HN 0.284 nan 8.290 nan 0.000 0.410 27 L N -0.148 121.094 121.223 0.033 0.000 2.027 27 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 27 L C 2.530 179.444 176.870 0.073 0.000 1.074 27 L CA 1.226 56.102 54.840 0.061 0.000 0.745 27 L CB -0.819 41.297 42.059 0.095 0.000 0.898 27 L HN 0.323 nan 8.230 nan 0.000 0.433 28 K N 0.156 120.628 120.400 0.119 0.000 2.442 28 K HA -0.152 4.168 4.320 -0.000 0.000 0.199 28 K C 1.169 177.811 176.600 0.071 0.000 1.044 28 K CA 1.586 57.952 56.287 0.132 0.000 0.941 28 K CB 0.013 32.667 32.500 0.257 0.000 0.759 28 K HN 0.458 nan 8.250 nan 0.000 0.472 29 T N -3.441 111.132 114.554 0.032 0.000 3.288 29 T HA 0.153 4.503 4.350 -0.000 0.000 0.293 29 T C -0.274 174.431 174.700 0.008 0.000 1.008 29 T CA -0.093 62.015 62.100 0.013 0.000 0.929 29 T CB 0.070 68.930 68.868 -0.014 0.000 1.152 29 T HN 0.143 nan 8.240 nan 0.000 0.517 30 D N 1.561 121.970 120.400 0.016 0.000 2.997 30 D HA -0.203 4.437 4.640 -0.000 0.000 0.226 30 D C 0.446 176.747 176.300 0.003 0.000 1.189 30 D CA 1.444 55.451 54.000 0.012 0.000 0.834 30 D CB -0.911 39.896 40.800 0.012 0.000 1.105 30 D HN 0.800 nan 8.370 nan 0.000 0.415 36 N N 2.540 121.068 118.700 -0.286 0.000 2.500 36 N HA 0.095 4.835 4.740 -0.000 0.000 0.236 36 N C -0.007 175.394 175.510 -0.181 0.000 1.022 36 N CA -0.040 52.868 53.050 -0.236 0.000 0.935 36 N CB 0.543 38.961 38.487 -0.116 0.000 1.147 36 N HN 0.638 nan 8.380 nan 0.000 0.512 37 H N 1.733 120.792 119.070 -0.019 0.000 2.563 37 H HA 0.079 4.635 4.556 0.000 0.000 0.272 37 H C 0.224 175.546 175.328 -0.009 0.000 1.005 37 H CA 0.719 56.758 56.048 -0.014 0.000 1.171 37 H CB 0.593 30.346 29.762 -0.015 0.000 1.351 37 H HN 0.363 nan 8.280 nan 0.000 0.602 38 K N 0.885 121.324 120.400 0.065 0.000 2.934 38 K HA 0.194 4.514 4.320 -0.000 0.000 0.210 38 K C -0.380 176.238 176.600 0.029 0.000 1.122 38 K CA -0.240 56.075 56.287 0.046 0.000 1.033 38 K CB 0.874 33.396 32.500 0.037 0.000 0.779 38 K HN 0.136 nan 8.250 nan 0.000 0.459 39 R N 1.850 122.365 120.500 0.026 0.000 2.248 39 R HA 0.186 4.526 4.340 -0.000 0.000 0.328 39 R C -0.018 176.308 176.300 0.043 0.000 1.067 39 R CA -0.087 56.030 56.100 0.027 0.000 0.924 39 R CB 0.712 31.020 30.300 0.013 0.000 1.013 39 R HN 0.086 nan 8.270 nan 0.000 0.454 40 R N 1.873 122.408 120.500 0.058 0.000 2.664 40 R HA 0.236 4.576 4.340 -0.000 0.000 0.286 40 R C -1.153 175.219 176.300 0.121 0.000 0.967 40 R CA -0.778 55.364 56.100 0.071 0.000 0.933 40 R CB 1.168 31.500 30.300 0.055 0.000 1.146 40 R HN 0.552 nan 8.270 nan 0.000 0.468 41 H N 3.493 122.550 119.070 -0.022 0.000 2.495 41 H HA 0.163 4.719 4.556 -0.000 0.000 0.348 41 H C 0.724 176.009 175.328 -0.072 0.000 1.113 41 H CA -0.849 55.157 56.048 -0.070 0.000 1.195 41 H CB 0.773 30.419 29.762 -0.193 0.000 1.521 41 H HN 0.732 nan 8.280 nan 0.000 0.509 42 W N 4.460 125.433 121.300 -0.546 0.000 2.350 42 W HA -0.107 4.553 4.660 0.000 0.000 0.289 42 W C 0.997 177.339 176.519 -0.295 0.000 1.215 42 W CA 0.813 57.942 57.345 -0.361 0.000 1.236 42 W CB -0.304 28.962 29.460 -0.324 0.000 1.130 42 W HN 0.551 nan 8.180 nan 0.000 0.541 43 R N 0.307 119.985 120.500 -1.370 0.000 2.051 43 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 43 R C 2.754 178.880 176.300 -0.291 0.000 1.188 43 R CA 0.461 56.041 56.100 -0.865 0.000 0.992 43 R CB -0.287 29.241 30.300 -1.286 0.000 0.883 43 R HN -0.254 nan 8.270 nan 0.000 0.444 44 R N 0.993 121.442 120.500 -0.085 0.000 2.105 44 R HA -0.012 4.328 4.340 -0.000 0.000 0.239 44 R C 0.618 176.897 176.300 -0.034 0.000 1.135 44 R CA 0.985 57.060 56.100 -0.042 0.000 0.967 44 R CB -0.831 29.448 30.300 -0.034 0.000 0.861 44 R HN 0.337 nan 8.270 nan 0.000 0.442 45 N N 0.501 119.187 118.700 -0.023 0.000 2.566 45 N HA 0.074 4.814 4.740 -0.000 0.000 0.299 45 N C -0.775 174.731 175.510 -0.006 0.000 1.277 45 N CA -0.243 52.804 53.050 -0.006 0.000 0.965 45 N CB 0.901 39.399 38.487 0.018 0.000 1.142 45 N HN 0.004 nan 8.380 nan 0.000 0.596 46 D N 0.507 120.912 120.400 0.008 0.000 2.452 46 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 46 D C -0.513 175.798 176.300 0.019 0.000 1.366 46 D CA -0.242 53.767 54.000 0.015 0.000 0.986 46 D CB 0.993 41.799 40.800 0.010 0.000 1.420 46 D HN 0.532 nan 8.370 nan 0.000 0.583 47 T N 1.426 115.995 114.554 0.025 0.000 2.680 47 T HA 0.186 4.536 4.350 -0.000 0.000 0.314 47 T C 0.486 175.197 174.700 0.018 0.000 1.045 47 T CA -0.221 61.893 62.100 0.023 0.000 1.025 47 T CB 1.010 69.894 68.868 0.027 0.000 1.000 47 T HN 0.181 nan 8.240 nan 0.000 0.535 48 D N 0.509 120.919 120.400 0.016 0.000 2.433 48 D HA 0.476 5.116 4.640 -0.000 0.000 0.255 48 D C 0.464 176.771 176.300 0.012 0.000 1.226 48 D CA 0.028 54.035 54.000 0.013 0.000 1.015 48 D CB 0.202 41.009 40.800 0.011 0.000 1.091 48 D HN 0.871 nan 8.370 nan 0.000 0.527 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 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440