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 3ccr_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 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.568 121.966 120.400 -0.004 0.000 2.264 2 K HA 0.238 4.558 4.320 -0.000 0.000 0.277 2 K C 0.297 176.895 176.600 -0.003 0.000 1.067 2 K CA -0.541 55.744 56.287 -0.004 0.000 0.900 2 K CB 1.592 34.090 32.500 -0.004 0.000 1.124 2 K HN 0.765 nan 8.250 nan 0.000 0.469 3 K N 0.567 120.964 120.400 -0.005 0.000 2.276 3 K HA 0.202 4.522 4.320 -0.000 0.000 0.283 3 K C 0.325 176.923 176.600 -0.003 0.000 1.044 3 K CA -0.459 55.827 56.287 -0.003 0.000 0.944 3 K CB 0.817 33.315 32.500 -0.005 0.000 1.012 3 K HN 0.464 nan 8.250 nan 0.000 0.472 4 S N 1.934 117.634 115.700 -0.001 0.000 2.634 4 S HA 0.053 4.523 4.470 -0.000 0.000 0.261 4 S C 1.049 175.648 174.600 -0.001 0.000 1.271 4 S CA -0.565 57.635 58.200 -0.001 0.000 0.985 4 S CB 1.335 64.535 63.200 0.000 0.000 0.968 4 S HN 0.857 nan 8.310 nan 0.000 0.568 5 K N 0.280 120.680 120.400 -0.001 0.000 2.026 5 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 5 K C 2.297 178.897 176.600 0.000 0.000 1.048 5 K CA 1.318 57.605 56.287 -0.000 0.000 0.929 5 K CB -0.907 31.593 32.500 -0.000 0.000 0.713 5 K HN 0.741 nan 8.250 nan 0.000 0.439 6 A N 0.529 123.350 122.820 0.001 0.000 1.858 6 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 6 A C 2.195 179.780 177.584 0.003 0.000 1.190 6 A CA 2.228 54.266 52.037 0.002 0.000 0.617 6 A CB -1.165 17.837 19.000 0.003 0.000 0.827 6 A HN 0.419 nan 8.150 nan 0.000 0.443 7 T N -0.434 114.122 114.554 0.002 0.000 2.721 7 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 7 T C 1.952 176.653 174.700 0.002 0.000 1.038 7 T CA 1.940 64.042 62.100 0.003 0.000 1.145 7 T CB -0.190 68.679 68.868 0.002 0.000 0.858 7 T HN 0.576 nan 8.240 nan 0.000 0.459 8 K N 0.593 120.993 120.400 0.001 0.000 2.062 8 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 8 K C 2.332 178.933 176.600 0.001 0.000 1.051 8 K CA 1.100 57.386 56.287 -0.001 0.000 0.941 8 K CB -0.006 32.492 32.500 -0.002 0.000 0.719 8 K HN 0.175 nan 8.250 nan 0.000 0.440 9 K N 0.153 120.554 120.400 0.002 0.000 2.103 9 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 9 K C 2.190 178.793 176.600 0.005 0.000 1.048 9 K CA 1.409 57.697 56.287 0.003 0.000 0.930 9 K CB 0.031 32.534 32.500 0.004 0.000 0.716 9 K HN 0.108 nan 8.250 nan 0.000 0.444 10 R N 0.445 120.948 120.500 0.005 0.000 2.057 10 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 10 R C 2.343 178.648 176.300 0.008 0.000 1.136 10 R CA 1.035 57.140 56.100 0.007 0.000 0.952 10 R CB -0.407 29.897 30.300 0.008 0.000 0.848 10 R HN 0.112 nan 8.270 nan 0.000 0.430 11 L N 0.509 121.736 121.223 0.007 0.000 2.043 11 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 11 L C 2.678 179.552 176.870 0.007 0.000 1.075 11 L CA 1.385 56.230 54.840 0.007 0.000 0.752 11 L CB -0.605 41.456 42.059 0.003 0.000 0.891 11 L HN 0.308 nan 8.230 nan 0.000 0.432 12 A N 0.064 122.887 122.820 0.004 0.000 1.877 12 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 12 A C 2.387 179.976 177.584 0.008 0.000 1.186 12 A CA 2.074 54.114 52.037 0.004 0.000 0.620 12 A CB -0.496 18.505 19.000 0.003 0.000 0.822 12 A HN 0.357 nan 8.150 nan 0.000 0.443 13 K N -0.337 120.068 120.400 0.009 0.000 2.063 13 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 13 K C 1.894 178.502 176.600 0.013 0.000 1.048 13 K CA 1.434 57.727 56.287 0.011 0.000 0.928 13 K CB -0.334 32.172 32.500 0.010 0.000 0.713 13 K HN 0.457 nan 8.250 nan 0.000 0.442 14 L N 0.935 122.167 121.223 0.014 0.000 2.127 14 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 14 L C 2.243 179.125 176.870 0.021 0.000 1.089 14 L CA 1.558 56.409 54.840 0.018 0.000 0.757 14 L CB -0.443 41.629 42.059 0.020 0.000 0.899 14 L HN 0.380 nan 8.230 nan 0.000 0.434 15 D N -0.100 120.311 120.400 0.018 0.000 2.097 15 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 15 D C 1.916 178.227 176.300 0.018 0.000 0.984 15 D CA 1.368 55.380 54.000 0.020 0.000 0.826 15 D CB -0.088 40.719 40.800 0.012 0.000 0.973 15 D HN 0.182 nan 8.370 nan 0.000 0.460 16 N N -0.661 118.047 118.700 0.014 0.000 2.223 16 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 16 N C 1.557 177.073 175.510 0.010 0.000 1.016 16 N CA 0.581 53.638 53.050 0.012 0.000 0.863 16 N CB 0.053 38.547 38.487 0.012 0.000 0.983 16 N HN 0.349 nan 8.380 nan 0.000 0.429 17 Q N -0.054 119.753 119.800 0.011 0.000 2.437 17 Q HA -0.003 4.337 4.340 -0.000 0.000 0.210 17 Q C 1.109 177.113 176.000 0.007 0.000 0.972 17 Q CA 0.528 56.336 55.803 0.008 0.000 0.903 17 Q CB -0.074 28.671 28.738 0.012 0.000 0.967 17 Q HN 0.440 nan 8.270 nan 0.000 0.486 18 N N 0.769 119.478 118.700 0.015 0.000 2.494 18 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 18 N C 0.037 175.554 175.510 0.011 0.000 1.076 18 N CA -0.025 53.038 53.050 0.021 0.000 0.908 18 N CB 0.374 38.885 38.487 0.040 0.000 0.967 18 N HN 0.152 nan 8.380 nan 0.000 0.449 19 S N 0.570 116.272 115.700 0.003 0.000 2.584 19 S HA 0.127 4.597 4.470 -0.000 0.000 0.270 19 S C 0.317 174.900 174.600 -0.028 0.000 1.346 19 S CA -0.653 57.543 58.200 -0.006 0.000 1.018 19 S CB 1.850 65.047 63.200 -0.004 0.000 0.899 19 S HN 0.216 nan 8.310 nan 0.000 0.542 20 R N 0.285 120.763 120.500 -0.036 0.000 2.637 20 R HA 0.325 4.665 4.340 -0.000 0.000 0.269 20 R C -0.837 175.405 176.300 -0.097 0.000 1.089 20 R CA -0.614 55.449 56.100 -0.062 0.000 1.177 20 R CB 0.261 30.529 30.300 -0.053 0.000 1.091 20 R HN 0.602 nan 8.270 nan 0.000 0.540 21 V N 5.589 125.426 119.914 -0.129 0.000 2.446 21 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 21 V C -1.601 174.361 176.094 -0.220 0.000 1.030 21 V CA -1.180 61.007 62.300 -0.188 0.000 1.033 21 V CB 0.232 31.939 31.823 -0.192 0.000 0.993 21 V HN 0.849 nan 8.190 nan 0.000 0.477 22 P HA -0.021 nan 4.420 nan 0.000 0.267 22 P C 0.831 177.942 177.300 -0.316 0.000 1.195 22 P CA 0.348 63.254 63.100 -0.323 0.000 0.773 22 P CB 0.793 32.175 31.700 -0.531 0.000 0.837 23 A N 4.134 126.877 122.820 -0.129 0.000 1.892 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 23 A C 2.114 179.702 177.584 0.008 0.000 1.188 23 A CA 1.919 53.935 52.037 -0.035 0.000 0.631 23 A CB -1.770 17.258 19.000 0.046 0.000 0.822 23 A HN 0.869 nan 8.150 nan 0.000 0.447 24 W N 0.124 121.422 121.300 -0.002 0.000 2.364 24 W HA -0.100 4.560 4.660 -0.000 0.000 0.281 24 W C 1.282 177.800 176.519 -0.001 0.000 1.219 24 W CA 1.346 58.691 57.345 -0.001 0.000 1.220 24 W CB -1.160 28.299 29.460 -0.000 0.000 1.127 24 W HN 0.136 nan 8.180 nan 0.000 0.556 25 V N 2.286 121.968 119.914 -0.387 0.000 2.427 25 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 25 V C 2.806 178.845 176.094 -0.092 0.000 1.051 25 V CA 2.074 64.174 62.300 -0.334 0.000 1.048 25 V CB -0.789 30.692 31.823 -0.570 0.000 0.666 25 V HN 0.071 nan 8.190 nan 0.000 0.456 26 M N -0.239 119.310 119.600 -0.085 0.000 2.065 26 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 26 M C 2.294 178.605 176.300 0.018 0.000 1.071 26 M CA 2.017 57.297 55.300 -0.034 0.000 1.109 26 M CB -1.280 31.301 32.600 -0.032 0.000 1.313 26 M HN 0.279 nan 8.290 nan 0.000 0.408 27 L N -0.265 120.992 121.223 0.055 0.000 2.012 27 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 27 L C 2.690 179.611 176.870 0.086 0.000 1.073 27 L CA 1.523 56.408 54.840 0.074 0.000 0.748 27 L CB -0.983 41.136 42.059 0.101 0.000 0.891 27 L HN 0.360 nan 8.230 nan 0.000 0.431 28 K N 0.314 120.795 120.400 0.136 0.000 2.026 28 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 28 K C 1.987 178.640 176.600 0.089 0.000 1.048 28 K CA 2.008 58.380 56.287 0.142 0.000 0.929 28 K CB -0.116 32.540 32.500 0.261 0.000 0.713 28 K HN 0.438 nan 8.250 nan 0.000 0.439 29 T N -1.481 113.112 114.554 0.065 0.000 3.148 29 T HA 0.009 4.359 4.350 -0.000 0.000 0.253 29 T C -0.063 174.653 174.700 0.027 0.000 1.134 29 T CA 0.469 62.591 62.100 0.038 0.000 1.051 29 T CB -0.195 68.681 68.868 0.014 0.000 0.959 29 T HN 0.238 nan 8.240 nan 0.000 0.525 30 D N 1.840 122.258 120.400 0.030 0.000 2.737 30 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 30 D C 0.368 176.676 176.300 0.013 0.000 1.155 30 D CA 1.050 55.064 54.000 0.022 0.000 0.667 30 D CB -1.196 39.617 40.800 0.022 0.000 1.060 30 D HN 0.763 nan 8.370 nan 0.000 0.427 36 N N 1.485 119.968 118.700 -0.361 0.000 2.558 36 N HA 0.104 4.844 4.740 -0.000 0.000 0.233 36 N C 0.076 175.422 175.510 -0.275 0.000 1.038 36 N CA -0.171 52.698 53.050 -0.302 0.000 0.934 36 N CB 0.478 38.874 38.487 -0.152 0.000 1.175 36 N HN 0.489 nan 8.380 nan 0.000 0.512 37 H N 1.599 120.656 119.070 -0.021 0.000 2.568 37 H HA 0.066 4.622 4.556 0.000 0.000 0.275 37 H C 0.164 175.486 175.328 -0.011 0.000 1.028 37 H CA 0.805 56.844 56.048 -0.016 0.000 1.173 37 H CB 0.376 30.129 29.762 -0.015 0.000 1.335 37 H HN 0.401 nan 8.280 nan 0.000 0.614 38 K N 0.828 121.255 120.400 0.045 0.000 2.792 38 K HA 0.190 4.510 4.320 -0.000 0.000 0.207 38 K C -0.215 176.396 176.600 0.019 0.000 1.103 38 K CA -0.276 56.033 56.287 0.037 0.000 1.048 38 K CB 0.956 33.476 32.500 0.033 0.000 0.777 38 K HN 0.152 nan 8.250 nan 0.000 0.468 39 R N 1.629 122.135 120.500 0.011 0.000 2.491 39 R HA 0.216 4.556 4.340 -0.000 0.000 0.283 39 R C -0.010 176.310 176.300 0.033 0.000 1.072 39 R CA 0.175 56.284 56.100 0.015 0.000 1.048 39 R CB 0.705 31.005 30.300 0.001 0.000 0.983 39 R HN 0.083 nan 8.270 nan 0.000 0.450 40 R N 1.808 122.341 120.500 0.054 0.000 2.574 40 R HA 0.204 4.544 4.340 -0.000 0.000 0.288 40 R C -1.501 174.874 176.300 0.125 0.000 1.004 40 R CA -0.782 55.360 56.100 0.071 0.000 0.895 40 R CB 1.302 31.634 30.300 0.055 0.000 1.191 40 R HN 0.614 nan 8.270 nan 0.000 0.444 41 H N 3.869 122.927 119.070 -0.020 0.000 2.472 41 H HA 0.197 4.753 4.556 -0.000 0.000 0.338 41 H C 0.895 176.197 175.328 -0.044 0.000 1.133 41 H CA -0.579 55.434 56.048 -0.058 0.000 1.216 41 H CB 0.743 30.388 29.762 -0.194 0.000 1.497 41 H HN 0.696 nan 8.280 nan 0.000 0.500 42 W N 4.151 125.188 121.300 -0.438 0.000 2.335 42 W HA -0.160 4.500 4.660 0.000 0.000 0.311 42 W C 1.317 177.732 176.519 -0.174 0.000 1.213 42 W CA 1.039 58.217 57.345 -0.279 0.000 1.274 42 W CB -0.631 28.649 29.460 -0.300 0.000 1.148 42 W HN 0.559 nan 8.180 nan 0.000 0.498 43 R N 0.349 120.270 120.500 -0.965 0.000 2.055 43 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 43 R C 2.770 178.924 176.300 -0.243 0.000 1.143 43 R CA 1.238 56.942 56.100 -0.661 0.000 0.945 43 R CB -0.230 29.379 30.300 -1.152 0.000 0.841 43 R HN -0.163 nan 8.270 nan 0.000 0.429 44 R N 0.884 121.306 120.500 -0.130 0.000 2.082 44 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 44 R C 0.779 177.059 176.300 -0.034 0.000 1.136 44 R CA 1.168 57.232 56.100 -0.059 0.000 0.935 44 R CB -1.049 29.225 30.300 -0.043 0.000 0.842 44 R HN 0.367 nan 8.270 nan 0.000 0.430 45 N N 0.721 119.416 118.700 -0.008 0.000 2.448 45 N HA 0.083 4.823 4.740 -0.000 0.000 0.274 45 N C -0.908 174.608 175.510 0.011 0.000 1.239 45 N CA -0.279 52.775 53.050 0.006 0.000 0.982 45 N CB 0.771 39.272 38.487 0.024 0.000 1.199 45 N HN -0.020 nan 8.380 nan 0.000 0.576 46 D N -0.177 120.233 120.400 0.017 0.000 2.602 46 D HA 0.142 4.782 4.640 -0.000 0.000 0.245 46 D C -0.557 175.757 176.300 0.023 0.000 1.325 46 D CA -0.480 53.533 54.000 0.022 0.000 0.952 46 D CB 0.908 41.717 40.800 0.015 0.000 1.317 46 D HN 0.455 nan 8.370 nan 0.000 0.577 47 T N 1.057 115.628 114.554 0.028 0.000 2.813 47 T HA 0.277 4.627 4.350 -0.000 0.000 0.297 47 T C 0.404 175.116 174.700 0.020 0.000 1.036 47 T CA -0.678 61.437 62.100 0.025 0.000 1.044 47 T CB 0.768 69.653 68.868 0.028 0.000 0.993 47 T HN 0.156 nan 8.240 nan 0.000 0.535 48 D N 1.211 121.621 120.400 0.017 0.000 2.357 48 D HA 0.428 5.068 4.640 -0.000 0.000 0.242 48 D C 0.535 176.843 176.300 0.013 0.000 1.153 48 D CA 0.358 54.366 54.000 0.013 0.000 0.918 48 D CB 0.229 41.036 40.800 0.011 0.000 1.181 48 D HN 0.838 nan 8.370 nan 0.000 0.435 49 E N 0.000 120.207 120.200 0.011 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 0.010 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