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 1kd1_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR 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 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.647 122.044 120.400 -0.004 0.000 2.389 2 K HA 0.263 4.583 4.320 -0.000 0.000 0.261 2 K C 0.207 176.805 176.600 -0.004 0.000 1.014 2 K CA -0.657 55.627 56.287 -0.005 0.000 0.920 2 K CB 2.030 34.528 32.500 -0.004 0.000 1.149 2 K HN 0.814 nan 8.250 nan 0.000 0.444 3 K N 0.403 120.800 120.400 -0.005 0.000 2.154 3 K HA 0.313 4.633 4.320 -0.000 0.000 0.264 3 K C 0.170 176.768 176.600 -0.003 0.000 1.008 3 K CA -0.421 55.864 56.287 -0.004 0.000 0.937 3 K CB 0.919 33.416 32.500 -0.005 0.000 1.002 3 K HN 0.445 nan 8.250 nan 0.000 0.469 4 S N 1.010 116.709 115.700 -0.002 0.000 2.730 4 S HA 0.149 4.619 4.470 -0.000 0.000 0.284 4 S C 0.950 175.550 174.600 -0.001 0.000 1.153 4 S CA -0.827 57.372 58.200 -0.001 0.000 0.995 4 S CB 1.571 64.772 63.200 0.000 0.000 1.058 4 S HN 0.836 nan 8.310 nan 0.000 0.552 5 K N 0.165 120.564 120.400 -0.001 0.000 2.063 5 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 5 K C 2.177 178.777 176.600 0.001 0.000 1.048 5 K CA 1.331 57.617 56.287 -0.001 0.000 0.928 5 K CB -0.836 31.663 32.500 -0.000 0.000 0.713 5 K HN 0.725 nan 8.250 nan 0.000 0.442 6 A N 0.470 123.291 122.820 0.001 0.000 1.858 6 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 6 A C 2.215 179.800 177.584 0.003 0.000 1.190 6 A CA 2.169 54.208 52.037 0.003 0.000 0.617 6 A CB -1.120 17.882 19.000 0.003 0.000 0.827 6 A HN 0.396 nan 8.150 nan 0.000 0.443 7 T N -0.334 114.221 114.554 0.002 0.000 2.665 7 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 7 T C 2.003 176.704 174.700 0.002 0.000 1.035 7 T CA 1.967 64.069 62.100 0.003 0.000 1.151 7 T CB -0.233 68.636 68.868 0.002 0.000 0.862 7 T HN 0.598 nan 8.240 nan 0.000 0.438 8 K N 0.817 121.217 120.400 0.000 0.000 2.103 8 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 8 K C 2.232 178.833 176.600 0.001 0.000 1.048 8 K CA 1.318 57.604 56.287 -0.001 0.000 0.930 8 K CB -0.002 32.496 32.500 -0.003 0.000 0.716 8 K HN 0.242 nan 8.250 nan 0.000 0.444 9 K N -0.031 120.371 120.400 0.002 0.000 2.057 9 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 9 K C 2.273 178.876 176.600 0.006 0.000 1.049 9 K CA 1.409 57.698 56.287 0.004 0.000 0.931 9 K CB -0.061 32.442 32.500 0.004 0.000 0.714 9 K HN 0.127 nan 8.250 nan 0.000 0.440 10 R N 0.781 121.285 120.500 0.006 0.000 2.073 10 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 10 R C 2.367 178.673 176.300 0.010 0.000 1.134 10 R CA 1.107 57.212 56.100 0.009 0.000 0.952 10 R CB -0.390 29.915 30.300 0.009 0.000 0.850 10 R HN 0.153 nan 8.270 nan 0.000 0.433 11 L N 0.217 121.445 121.223 0.008 0.000 2.127 11 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 11 L C 2.633 179.508 176.870 0.008 0.000 1.089 11 L CA 1.178 56.023 54.840 0.008 0.000 0.757 11 L CB -0.614 41.447 42.059 0.003 0.000 0.899 11 L HN 0.290 nan 8.230 nan 0.000 0.434 12 A N 0.179 123.002 122.820 0.006 0.000 1.873 12 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 12 A C 2.411 180.002 177.584 0.011 0.000 1.186 12 A CA 1.869 53.910 52.037 0.007 0.000 0.616 12 A CB -0.420 18.583 19.000 0.005 0.000 0.823 12 A HN 0.307 nan 8.150 nan 0.000 0.442 13 K N -0.283 120.124 120.400 0.013 0.000 2.032 13 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 13 K C 1.923 178.534 176.600 0.019 0.000 1.048 13 K CA 1.503 57.799 56.287 0.015 0.000 0.927 13 K CB -0.356 32.153 32.500 0.015 0.000 0.712 13 K HN 0.458 nan 8.250 nan 0.000 0.441 14 L N 0.899 122.134 121.223 0.019 0.000 2.042 14 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 14 L C 2.312 179.198 176.870 0.027 0.000 1.076 14 L CA 1.727 56.581 54.840 0.024 0.000 0.749 14 L CB -0.520 41.553 42.059 0.024 0.000 0.893 14 L HN 0.367 nan 8.230 nan 0.000 0.432 15 D N -0.210 120.204 120.400 0.023 0.000 2.178 15 D HA -0.230 4.410 4.640 -0.000 0.000 0.202 15 D C 1.911 178.227 176.300 0.027 0.000 0.974 15 D CA 1.321 55.337 54.000 0.026 0.000 0.841 15 D CB -0.071 40.739 40.800 0.017 0.000 0.953 15 D HN 0.259 nan 8.370 nan 0.000 0.478 16 N N -0.734 117.980 118.700 0.023 0.000 2.270 16 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 16 N C 1.572 177.097 175.510 0.025 0.000 1.016 16 N CA 0.399 53.463 53.050 0.024 0.000 0.870 16 N CB 0.056 38.556 38.487 0.022 0.000 0.979 16 N HN 0.271 nan 8.380 nan 0.000 0.431 17 Q N 0.086 119.900 119.800 0.025 0.000 2.369 17 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 17 Q C 0.825 176.839 176.000 0.023 0.000 0.963 17 Q CA 0.532 56.349 55.803 0.023 0.000 0.894 17 Q CB -0.174 28.578 28.738 0.024 0.000 0.965 17 Q HN 0.419 nan 8.270 nan 0.000 0.475 18 N N 1.095 119.813 118.700 0.029 0.000 2.421 18 N HA -0.027 4.713 4.740 -0.000 0.000 0.201 18 N C -0.211 175.318 175.510 0.031 0.000 1.198 18 N CA -0.335 52.736 53.050 0.036 0.000 0.838 18 N CB 0.409 38.927 38.487 0.050 0.000 1.011 18 N HN 0.129 nan 8.380 nan 0.000 0.463 19 S N -0.458 115.255 115.700 0.022 0.000 2.707 19 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 19 S C 0.059 174.659 174.600 0.000 0.000 1.179 19 S CA -0.857 57.354 58.200 0.018 0.000 0.992 19 S CB 2.189 65.403 63.200 0.023 0.000 1.030 19 S HN 0.230 nan 8.310 nan 0.000 0.554 20 R N 0.140 120.636 120.500 -0.006 0.000 2.532 20 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 20 R C -0.992 175.278 176.300 -0.050 0.000 1.032 20 R CA -0.758 55.324 56.100 -0.031 0.000 1.089 20 R CB 0.773 31.057 30.300 -0.027 0.000 1.098 20 R HN 0.612 nan 8.270 nan 0.000 0.526 21 V N 5.814 125.675 119.914 -0.087 0.000 2.493 21 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 21 V C -1.656 174.346 176.094 -0.153 0.000 1.016 21 V CA -0.896 61.324 62.300 -0.135 0.000 1.097 21 V CB 0.243 31.970 31.823 -0.161 0.000 0.947 21 V HN 0.832 nan 8.190 nan 0.000 0.479 22 P HA 0.026 nan 4.420 nan 0.000 0.265 22 P C 0.736 177.888 177.300 -0.247 0.000 1.187 22 P CA 0.249 63.251 63.100 -0.164 0.000 0.766 22 P CB 0.882 32.525 31.700 -0.095 0.000 0.820 23 A N 5.348 128.135 122.820 -0.056 0.000 1.927 23 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 23 A C 2.015 179.591 177.584 -0.014 0.000 1.185 23 A CA 1.908 53.932 52.037 -0.021 0.000 0.639 23 A CB -1.756 17.277 19.000 0.055 0.000 0.820 23 A HN 0.856 nan 8.150 nan 0.000 0.451 24 W N -0.047 121.252 121.300 -0.001 0.000 2.392 24 W HA -0.069 4.591 4.660 -0.000 0.000 0.279 24 W C 1.207 177.727 176.519 0.001 0.000 1.225 24 W CA 1.366 58.712 57.345 0.000 0.000 1.233 24 W CB -1.194 28.266 29.460 0.001 0.000 1.122 24 W HN 0.134 nan 8.180 nan 0.000 0.561 25 V N 2.173 121.546 119.914 -0.902 0.000 2.667 25 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 25 V C 2.702 178.597 176.094 -0.333 0.000 1.065 25 V CA 1.667 63.453 62.300 -0.856 0.000 1.083 25 V CB -0.640 30.589 31.823 -0.990 0.000 0.692 25 V HN 0.057 nan 8.190 nan 0.000 0.468 26 M N -0.537 118.928 119.600 -0.225 0.000 2.132 26 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 26 M C 2.192 178.460 176.300 -0.052 0.000 1.065 26 M CA 1.831 57.062 55.300 -0.115 0.000 1.122 26 M CB -1.042 31.509 32.600 -0.081 0.000 1.365 26 M HN 0.283 nan 8.290 nan 0.000 0.411 27 L N -0.242 120.975 121.223 -0.010 0.000 2.056 27 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 27 L C 2.566 179.463 176.870 0.045 0.000 1.078 27 L CA 1.159 56.020 54.840 0.034 0.000 0.749 27 L CB -0.732 41.373 42.059 0.077 0.000 0.901 27 L HN 0.310 nan 8.230 nan 0.000 0.433 28 K N 0.122 120.563 120.400 0.068 0.000 2.283 28 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 28 K C 1.613 178.231 176.600 0.030 0.000 1.048 28 K CA 1.639 57.979 56.287 0.088 0.000 0.948 28 K CB 0.083 32.692 32.500 0.182 0.000 0.742 28 K HN 0.412 nan 8.250 nan 0.000 0.458 29 T N -2.547 111.998 114.554 -0.015 0.000 3.092 29 T HA 0.093 4.443 4.350 -0.000 0.000 0.258 29 T C -0.105 174.586 174.700 -0.015 0.000 1.031 29 T CA -0.147 61.939 62.100 -0.023 0.000 0.925 29 T CB 0.118 68.952 68.868 -0.056 0.000 1.036 29 T HN 0.145 nan 8.240 nan 0.000 0.544 30 D N 2.058 122.454 120.400 -0.007 0.000 2.792 30 D HA -0.159 4.481 4.640 -0.000 0.000 0.231 30 D C 0.219 176.512 176.300 -0.012 0.000 1.160 30 D CA 1.685 55.683 54.000 -0.004 0.000 0.697 30 D CB -1.282 39.520 40.800 0.003 0.000 1.070 30 D HN 0.854 nan 8.370 nan 0.000 0.426 36 N N 2.374 120.857 118.700 -0.362 0.000 2.546 36 N HA 0.134 4.874 4.740 -0.000 0.000 0.238 36 N C -0.101 175.241 175.510 -0.280 0.000 0.984 36 N CA -0.141 52.746 53.050 -0.271 0.000 0.935 36 N CB 0.657 39.069 38.487 -0.126 0.000 1.122 36 N HN 0.609 nan 8.380 nan 0.000 0.510 37 H N 1.543 120.605 119.070 -0.014 0.000 2.556 37 H HA 0.124 4.680 4.556 0.000 0.000 0.268 37 H C 0.400 175.726 175.328 -0.004 0.000 0.996 37 H CA 0.778 56.820 56.048 -0.010 0.000 1.157 37 H CB 0.601 30.356 29.762 -0.011 0.000 1.355 37 H HN 0.388 nan 8.280 nan 0.000 0.597 38 K N 1.047 121.486 120.400 0.065 0.000 2.498 38 K HA 0.164 4.484 4.320 -0.000 0.000 0.207 38 K C -0.136 176.483 176.600 0.032 0.000 1.033 38 K CA -0.221 56.096 56.287 0.050 0.000 1.138 38 K CB 0.667 33.194 32.500 0.044 0.000 0.860 38 K HN 0.188 nan 8.250 nan 0.000 0.490 39 R N 1.878 122.391 120.500 0.021 0.000 2.449 39 R HA 0.096 4.436 4.340 -0.000 0.000 0.296 39 R C 0.111 176.436 176.300 0.042 0.000 1.047 39 R CA 0.285 56.399 56.100 0.024 0.000 1.018 39 R CB 0.436 30.739 30.300 0.005 0.000 0.962 39 R HN 0.056 nan 8.270 nan 0.000 0.428 40 R N 2.617 123.153 120.500 0.060 0.000 2.435 40 R HA 0.124 4.464 4.340 -0.000 0.000 0.308 40 R C -1.183 175.185 176.300 0.112 0.000 0.975 40 R CA -0.778 55.365 56.100 0.071 0.000 0.867 40 R CB 0.707 31.041 30.300 0.056 0.000 1.171 40 R HN 0.592 nan 8.270 nan 0.000 0.470 41 H N 4.411 123.470 119.070 -0.017 0.000 2.582 41 H HA 0.052 4.608 4.556 -0.000 0.000 0.345 41 H C 0.956 176.257 175.328 -0.044 0.000 1.104 41 H CA -0.162 55.852 56.048 -0.057 0.000 1.390 41 H CB 0.641 30.290 29.762 -0.189 0.000 1.461 41 H HN 0.732 nan 8.280 nan 0.000 0.551 42 W N 4.493 125.456 121.300 -0.562 0.000 2.374 42 W HA -0.108 4.552 4.660 -0.000 0.000 0.288 42 W C 1.242 177.603 176.519 -0.263 0.000 1.218 42 W CA 0.770 57.904 57.345 -0.352 0.000 1.245 42 W CB -0.342 28.919 29.460 -0.331 0.000 1.126 42 W HN 0.563 nan 8.180 nan 0.000 0.545 43 R N 0.311 120.051 120.500 -1.266 0.000 2.064 43 R HA 0.019 4.359 4.340 -0.000 0.000 0.221 43 R C 2.666 178.783 176.300 -0.305 0.000 1.136 43 R CA 0.551 56.123 56.100 -0.881 0.000 0.980 43 R CB -0.196 29.241 30.300 -1.437 0.000 0.876 43 R HN -0.223 nan 8.270 nan 0.000 0.437 44 R N 0.657 121.075 120.500 -0.136 0.000 2.148 44 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 44 R C 0.192 176.470 176.300 -0.037 0.000 1.088 44 R CA 0.655 56.719 56.100 -0.060 0.000 0.985 44 R CB -0.401 29.878 30.300 -0.037 0.000 0.880 44 R HN 0.296 nan 8.270 nan 0.000 0.451 45 N N 0.373 119.056 118.700 -0.028 0.000 2.525 45 N HA 0.120 4.860 4.740 -0.000 0.000 0.288 45 N C -1.077 174.436 175.510 0.005 0.000 1.242 45 N CA -0.404 52.644 53.050 -0.002 0.000 0.905 45 N CB 1.600 40.098 38.487 0.019 0.000 1.258 45 N HN -0.056 nan 8.380 nan 0.000 0.551 46 D N 0.230 120.639 120.400 0.015 0.000 2.896 46 D HA 0.208 4.848 4.640 -0.000 0.000 0.241 46 D C -0.532 175.783 176.300 0.024 0.000 1.188 46 D CA -0.235 53.778 54.000 0.022 0.000 0.879 46 D CB 1.929 42.738 40.800 0.016 0.000 1.553 46 D HN 0.531 nan 8.370 nan 0.000 0.515 47 T N 0.932 115.504 114.554 0.029 0.000 2.810 47 T HA 0.375 4.725 4.350 -0.000 0.000 0.277 47 T C 0.327 175.040 174.700 0.020 0.000 0.973 47 T CA -0.560 61.556 62.100 0.026 0.000 0.949 47 T CB 1.379 70.264 68.868 0.029 0.000 1.075 47 T HN 0.178 nan 8.240 nan 0.000 0.537 48 D N 0.084 120.495 120.400 0.018 0.000 2.451 48 D HA 0.553 5.193 4.640 -0.000 0.000 0.259 48 D C 0.225 176.533 176.300 0.013 0.000 1.201 48 D CA 0.011 54.020 54.000 0.014 0.000 1.028 48 D CB 0.283 41.090 40.800 0.013 0.000 1.095 48 D HN 0.875 nan 8.370 nan 0.000 0.539 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