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 1vql_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 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 1.044 121.441 120.400 -0.005 0.000 2.545 2 K HA 0.312 4.632 4.320 0.000 0.000 0.252 2 K C -0.406 176.191 176.600 -0.005 0.000 0.948 2 K CA -0.657 55.627 56.287 -0.006 0.000 0.827 2 K CB 2.032 34.529 32.500 -0.004 0.000 1.128 2 K HN 0.827 nan 8.250 nan 0.000 0.429 3 K N 0.299 120.696 120.400 -0.006 0.000 2.172 3 K HA 0.383 4.703 4.320 0.000 0.000 0.276 3 K C 0.359 176.956 176.600 -0.004 0.000 1.013 3 K CA -0.514 55.770 56.287 -0.004 0.000 0.913 3 K CB 1.175 33.672 32.500 -0.006 0.000 1.055 3 K HN 0.473 nan 8.250 nan 0.000 0.461 4 S N 1.613 117.312 115.700 -0.002 0.000 2.634 4 S HA 0.058 4.528 4.470 0.000 0.000 0.261 4 S C 1.053 175.652 174.600 -0.002 0.000 1.271 4 S CA -0.532 57.667 58.200 -0.001 0.000 0.985 4 S CB 1.304 64.504 63.200 -0.000 0.000 0.968 4 S HN 0.874 nan 8.310 nan 0.000 0.568 5 K N 0.230 120.630 120.400 -0.001 0.000 2.026 5 K HA -0.083 4.237 4.320 0.000 0.000 0.208 5 K C 2.265 178.865 176.600 0.000 0.000 1.048 5 K CA 1.242 57.529 56.287 -0.001 0.000 0.929 5 K CB -0.905 31.595 32.500 -0.001 0.000 0.713 5 K HN 0.731 nan 8.250 nan 0.000 0.439 6 A N 0.571 123.392 122.820 0.001 0.000 1.877 6 A HA -0.142 4.178 4.320 0.000 0.000 0.216 6 A C 2.210 179.795 177.584 0.002 0.000 1.186 6 A CA 2.208 54.246 52.037 0.002 0.000 0.620 6 A CB -1.149 17.852 19.000 0.002 0.000 0.822 6 A HN 0.426 nan 8.150 nan 0.000 0.443 7 T N -0.403 114.152 114.554 0.002 0.000 2.699 7 T HA -0.200 4.150 4.350 0.000 0.000 0.268 7 T C 1.983 176.684 174.700 0.002 0.000 1.036 7 T CA 1.913 64.014 62.100 0.002 0.000 1.147 7 T CB -0.213 68.655 68.868 0.001 0.000 0.862 7 T HN 0.595 nan 8.240 nan 0.000 0.446 8 K N 0.749 121.149 120.400 -0.000 0.000 2.097 8 K HA -0.104 4.216 4.320 0.000 0.000 0.206 8 K C 2.242 178.842 176.600 0.000 0.000 1.049 8 K CA 1.255 57.541 56.287 -0.001 0.000 0.933 8 K CB 0.010 32.508 32.500 -0.003 0.000 0.717 8 K HN 0.257 nan 8.250 nan 0.000 0.442 9 K N -0.003 120.398 120.400 0.002 0.000 2.057 9 K HA -0.112 4.208 4.320 0.000 0.000 0.206 9 K C 2.252 178.855 176.600 0.005 0.000 1.050 9 K CA 1.335 57.624 56.287 0.003 0.000 0.935 9 K CB -0.065 32.437 32.500 0.004 0.000 0.715 9 K HN 0.117 nan 8.250 nan 0.000 0.439 10 R N 0.839 121.343 120.500 0.006 0.000 2.081 10 R HA -0.055 4.285 4.340 0.000 0.000 0.235 10 R C 2.403 178.708 176.300 0.009 0.000 1.131 10 R CA 1.087 57.191 56.100 0.008 0.000 0.960 10 R CB -0.420 29.884 30.300 0.008 0.000 0.856 10 R HN 0.151 nan 8.270 nan 0.000 0.436 11 L N 0.235 121.462 121.223 0.007 0.000 2.042 11 L HA -0.210 4.130 4.340 0.000 0.000 0.210 11 L C 2.698 179.573 176.870 0.008 0.000 1.076 11 L CA 1.356 56.200 54.840 0.007 0.000 0.749 11 L CB -0.642 41.419 42.059 0.003 0.000 0.893 11 L HN 0.285 nan 8.230 nan 0.000 0.432 12 A N 0.119 122.942 122.820 0.005 0.000 1.877 12 A HA -0.283 4.037 4.320 0.000 0.000 0.216 12 A C 2.378 179.968 177.584 0.010 0.000 1.186 12 A CA 2.119 54.159 52.037 0.006 0.000 0.620 12 A CB -0.524 18.479 19.000 0.004 0.000 0.822 12 A HN 0.343 nan 8.150 nan 0.000 0.443 13 K N -0.298 120.108 120.400 0.010 0.000 2.044 13 K HA -0.148 4.172 4.320 0.000 0.000 0.210 13 K C 1.927 178.535 176.600 0.015 0.000 1.049 13 K CA 1.704 57.998 56.287 0.012 0.000 0.927 13 K CB -0.388 32.118 32.500 0.011 0.000 0.713 13 K HN 0.472 nan 8.250 nan 0.000 0.443 14 L N 0.770 122.003 121.223 0.016 0.000 2.042 14 L HA -0.239 4.101 4.340 0.000 0.000 0.210 14 L C 2.341 179.226 176.870 0.024 0.000 1.076 14 L CA 1.777 56.629 54.840 0.021 0.000 0.749 14 L CB -0.575 41.497 42.059 0.023 0.000 0.893 14 L HN 0.396 nan 8.230 nan 0.000 0.432 15 D N -0.058 120.355 120.400 0.022 0.000 2.117 15 D HA -0.243 4.397 4.640 0.000 0.000 0.197 15 D C 1.938 178.252 176.300 0.023 0.000 0.987 15 D CA 1.557 55.572 54.000 0.025 0.000 0.829 15 D CB -0.064 40.746 40.800 0.016 0.000 0.961 15 D HN 0.252 nan 8.370 nan 0.000 0.460 16 N N -0.769 117.942 118.700 0.018 0.000 2.142 16 N HA -0.173 4.567 4.740 0.000 0.000 0.186 16 N C 1.747 177.266 175.510 0.015 0.000 1.023 16 N CA 0.600 53.660 53.050 0.016 0.000 0.852 16 N CB 0.010 38.506 38.487 0.015 0.000 0.998 16 N HN 0.273 nan 8.380 nan 0.000 0.424 17 Q N 0.217 120.026 119.800 0.015 0.000 2.291 17 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 17 Q C 0.769 176.775 176.000 0.010 0.000 0.976 17 Q CA 0.753 56.562 55.803 0.011 0.000 0.875 17 Q CB -0.223 28.523 28.738 0.013 0.000 0.927 17 Q HN 0.437 nan 8.270 nan 0.000 0.450 18 N N 0.940 119.652 118.700 0.020 0.000 2.471 18 N HA -0.027 4.713 4.740 0.000 0.000 0.205 18 N C -0.455 175.068 175.510 0.021 0.000 1.251 18 N CA -0.396 52.670 53.050 0.027 0.000 0.843 18 N CB 0.363 38.879 38.487 0.048 0.000 1.044 18 N HN 0.160 nan 8.380 nan 0.000 0.461 19 S N -0.663 115.041 115.700 0.006 0.000 2.730 19 S HA 0.373 4.843 4.470 0.000 0.000 0.284 19 S C 0.111 174.696 174.600 -0.023 0.000 1.153 19 S CA -0.930 57.269 58.200 -0.001 0.000 0.995 19 S CB 2.150 65.350 63.200 0.000 0.000 1.058 19 S HN 0.204 nan 8.310 nan 0.000 0.552 20 R N -0.369 120.112 120.500 -0.032 0.000 2.543 20 R HA 0.523 4.863 4.340 0.000 0.000 0.268 20 R C -1.062 175.181 176.300 -0.095 0.000 1.067 20 R CA -0.669 55.395 56.100 -0.060 0.000 1.142 20 R CB 0.547 30.817 30.300 -0.051 0.000 1.110 20 R HN 0.575 nan 8.270 nan 0.000 0.549 21 V N 5.565 125.399 119.914 -0.133 0.000 2.446 21 V HA 0.136 4.256 4.120 0.000 0.000 0.276 21 V C -1.719 174.236 176.094 -0.231 0.000 1.030 21 V CA -1.171 61.013 62.300 -0.194 0.000 1.033 21 V CB 0.349 32.047 31.823 -0.208 0.000 0.993 21 V HN 0.857 nan 8.190 nan 0.000 0.477 22 P HA -0.048 nan 4.420 nan 0.000 0.264 22 P C 0.790 177.853 177.300 -0.395 0.000 1.173 22 P CA 0.382 63.268 63.100 -0.357 0.000 0.761 22 P CB 0.759 32.130 31.700 -0.547 0.000 0.794 23 A N 5.238 127.956 122.820 -0.171 0.000 1.917 23 A HA -0.182 4.138 4.320 0.000 0.000 0.219 23 A C 2.042 179.600 177.584 -0.043 0.000 1.182 23 A CA 1.766 53.758 52.037 -0.075 0.000 0.633 23 A CB -1.570 17.444 19.000 0.024 0.000 0.819 23 A HN 0.846 nan 8.150 nan 0.000 0.448 24 W N -0.179 121.118 121.300 -0.005 0.000 2.374 24 W HA -0.052 4.608 4.660 -0.000 0.000 0.288 24 W C 1.251 177.768 176.519 -0.004 0.000 1.218 24 W CA 1.221 58.564 57.345 -0.003 0.000 1.245 24 W CB -1.253 28.205 29.460 -0.002 0.000 1.126 24 W HN 0.114 nan 8.180 nan 0.000 0.545 25 V N 2.295 121.823 119.914 -0.642 0.000 2.720 25 V HA -0.325 3.795 4.120 0.000 0.000 0.256 25 V C 2.697 178.678 176.094 -0.188 0.000 1.082 25 V CA 1.812 63.791 62.300 -0.536 0.000 1.101 25 V CB -0.720 30.653 31.823 -0.750 0.000 0.693 25 V HN 0.097 nan 8.190 nan 0.000 0.479 26 M N -0.612 118.901 119.600 -0.144 0.000 2.098 26 M HA -0.061 4.419 4.480 0.000 0.000 0.262 26 M C 2.235 178.533 176.300 -0.004 0.000 1.072 26 M CA 1.861 57.120 55.300 -0.067 0.000 1.133 26 M CB -1.049 31.517 32.600 -0.057 0.000 1.344 26 M HN 0.278 nan 8.290 nan 0.000 0.414 27 L N -0.032 121.216 121.223 0.041 0.000 1.994 27 L HA -0.225 4.115 4.340 0.000 0.000 0.208 27 L C 2.679 179.594 176.870 0.075 0.000 1.071 27 L CA 1.440 56.318 54.840 0.065 0.000 0.745 27 L CB -0.947 41.170 42.059 0.096 0.000 0.892 27 L HN 0.313 nan 8.230 nan 0.000 0.431 28 K N 0.212 120.686 120.400 0.123 0.000 2.044 28 K HA -0.226 4.094 4.320 0.000 0.000 0.210 28 K C 1.920 178.565 176.600 0.074 0.000 1.049 28 K CA 2.235 58.599 56.287 0.129 0.000 0.927 28 K CB -0.157 32.484 32.500 0.236 0.000 0.713 28 K HN 0.467 nan 8.250 nan 0.000 0.443 29 T N -1.356 113.224 114.554 0.044 0.000 3.129 29 T HA 0.006 4.356 4.350 0.000 0.000 0.251 29 T C -0.238 174.471 174.700 0.015 0.000 1.117 29 T CA 0.334 62.447 62.100 0.021 0.000 1.034 29 T CB -0.209 68.655 68.868 -0.006 0.000 0.968 29 T HN 0.259 nan 8.240 nan 0.000 0.526 30 D N 2.582 122.994 120.400 0.020 0.000 2.803 30 D HA -0.171 4.469 4.640 0.000 0.000 0.233 30 D C 0.241 176.545 176.300 0.006 0.000 1.182 30 D CA 0.979 54.988 54.000 0.016 0.000 0.726 30 D CB -0.984 39.827 40.800 0.018 0.000 0.987 30 D HN 0.713 nan 8.370 nan 0.000 0.412 36 N N 2.552 121.073 118.700 -0.297 0.000 2.801 36 N HA 0.093 4.833 4.740 0.000 0.000 0.235 36 N C 0.184 175.580 175.510 -0.189 0.000 1.069 36 N CA 0.017 52.912 53.050 -0.258 0.000 0.946 36 N CB 0.387 38.796 38.487 -0.129 0.000 1.212 36 N HN 0.647 nan 8.380 nan 0.000 0.509 37 H N 1.282 120.340 119.070 -0.021 0.000 2.518 37 H HA -0.053 4.503 4.556 0.000 0.000 0.294 37 H C 0.628 175.950 175.328 -0.010 0.000 1.083 37 H CA 1.186 57.225 56.048 -0.016 0.000 1.264 37 H CB 0.565 30.317 29.762 -0.016 0.000 1.370 37 H HN 0.376 nan 8.280 nan 0.000 0.560 38 K N 0.948 121.388 120.400 0.066 0.000 2.437 38 K HA 0.129 4.449 4.320 0.000 0.000 0.205 38 K C -0.073 176.544 176.600 0.028 0.000 1.026 38 K CA -0.226 56.088 56.287 0.046 0.000 1.153 38 K CB 0.594 33.115 32.500 0.035 0.000 0.863 38 K HN 0.176 nan 8.250 nan 0.000 0.502 39 R N 2.024 122.536 120.500 0.020 0.000 2.458 39 R HA 0.049 4.389 4.340 0.000 0.000 0.303 39 R C 0.139 176.461 176.300 0.037 0.000 1.013 39 R CA 0.431 56.543 56.100 0.021 0.000 1.026 39 R CB 0.344 30.648 30.300 0.007 0.000 0.948 39 R HN 0.099 nan 8.270 nan 0.000 0.417 40 R N 1.785 122.317 120.500 0.052 0.000 2.778 40 R HA 0.247 4.587 4.340 0.000 0.000 0.277 40 R C -1.256 175.112 176.300 0.113 0.000 0.977 40 R CA -0.843 55.296 56.100 0.065 0.000 0.950 40 R CB 1.231 31.561 30.300 0.051 0.000 1.165 40 R HN 0.562 nan 8.270 nan 0.000 0.474 41 H N 3.301 122.352 119.070 -0.031 0.000 2.495 41 H HA 0.175 4.731 4.556 -0.000 0.000 0.348 41 H C 0.741 176.019 175.328 -0.083 0.000 1.113 41 H CA -0.886 55.110 56.048 -0.088 0.000 1.195 41 H CB 0.763 30.396 29.762 -0.215 0.000 1.521 41 H HN 0.718 nan 8.280 nan 0.000 0.509 42 W N 4.302 125.262 121.300 -0.566 0.000 2.342 42 W HA -0.131 4.529 4.660 0.000 0.000 0.297 42 W C 1.110 177.442 176.519 -0.312 0.000 1.213 42 W CA 0.941 58.064 57.345 -0.369 0.000 1.251 42 W CB -0.402 28.863 29.460 -0.325 0.000 1.136 42 W HN 0.554 nan 8.180 nan 0.000 0.526 43 R N 0.317 119.987 120.500 -1.383 0.000 2.055 43 R HA -0.007 4.333 4.340 0.000 0.000 0.221 43 R C 2.665 178.778 176.300 -0.312 0.000 1.154 43 R CA 0.634 56.201 56.100 -0.888 0.000 0.975 43 R CB -0.279 29.179 30.300 -1.404 0.000 0.869 43 R HN -0.238 nan 8.270 nan 0.000 0.437 44 R N 0.880 121.308 120.500 -0.121 0.000 2.159 44 R HA 0.028 4.368 4.340 0.000 0.000 0.237 44 R C 0.316 176.591 176.300 -0.042 0.000 1.131 44 R CA 0.800 56.870 56.100 -0.049 0.000 0.982 44 R CB -0.659 29.630 30.300 -0.019 0.000 0.868 44 R HN 0.328 nan 8.270 nan 0.000 0.453 45 N N 0.279 118.953 118.700 -0.044 0.000 2.563 45 N HA 0.108 4.848 4.740 0.000 0.000 0.288 45 N C -1.051 174.454 175.510 -0.009 0.000 1.246 45 N CA -0.424 52.617 53.050 -0.015 0.000 0.946 45 N CB 1.296 39.787 38.487 0.006 0.000 1.213 45 N HN -0.092 nan 8.380 nan 0.000 0.578 46 D N 0.364 120.768 120.400 0.006 0.000 2.855 46 D HA 0.175 4.815 4.640 0.000 0.000 0.241 46 D C -0.604 175.707 176.300 0.018 0.000 1.277 46 D CA -0.260 53.749 54.000 0.015 0.000 0.918 46 D CB 1.443 42.250 40.800 0.011 0.000 1.462 46 D HN 0.520 nan 8.370 nan 0.000 0.559 47 T N 1.083 115.651 114.554 0.024 0.000 2.810 47 T HA 0.411 4.761 4.350 0.000 0.000 0.277 47 T C 0.339 175.049 174.700 0.017 0.000 0.973 47 T CA -0.573 61.540 62.100 0.022 0.000 0.949 47 T CB 1.129 70.013 68.868 0.026 0.000 1.075 47 T HN 0.145 nan 8.240 nan 0.000 0.537 48 D N 0.547 120.956 120.400 0.015 0.000 2.383 48 D HA 0.479 5.119 4.640 0.000 0.000 0.248 48 D C 0.380 176.687 176.300 0.012 0.000 1.170 48 D CA 0.186 54.194 54.000 0.012 0.000 0.977 48 D CB 0.256 41.063 40.800 0.011 0.000 1.120 48 D HN 0.843 nan 8.370 nan 0.000 0.481 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