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 1kqs_1_1 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.718 122.115 120.400 -0.004 0.000 2.316 2 K HA 0.266 4.586 4.320 -0.000 0.000 0.267 2 K C 0.308 176.905 176.600 -0.004 0.000 1.025 2 K CA -0.615 55.669 56.287 -0.005 0.000 0.896 2 K CB 1.936 34.433 32.500 -0.004 0.000 1.124 2 K HN 0.800 nan 8.250 nan 0.000 0.451 3 K N 0.346 120.743 120.400 -0.005 0.000 2.118 3 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 3 K C 0.151 176.749 176.600 -0.003 0.000 1.000 3 K CA -0.484 55.800 56.287 -0.004 0.000 0.929 3 K CB 0.977 33.474 32.500 -0.005 0.000 1.021 3 K HN 0.458 nan 8.250 nan 0.000 0.463 4 S N 0.793 116.492 115.700 -0.002 0.000 2.730 4 S HA 0.149 4.619 4.470 -0.000 0.000 0.284 4 S C 0.989 175.589 174.600 -0.001 0.000 1.153 4 S CA -0.796 57.404 58.200 -0.001 0.000 0.995 4 S CB 1.608 64.808 63.200 -0.000 0.000 1.058 4 S HN 0.839 nan 8.310 nan 0.000 0.552 5 K N 0.296 120.696 120.400 -0.001 0.000 2.009 5 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 5 K C 2.253 178.854 176.600 0.000 0.000 1.049 5 K CA 1.455 57.742 56.287 -0.001 0.000 0.929 5 K CB -0.953 31.547 32.500 -0.000 0.000 0.714 5 K HN 0.734 nan 8.250 nan 0.000 0.440 6 A N 0.569 123.390 122.820 0.001 0.000 1.865 6 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 6 A C 2.242 179.828 177.584 0.003 0.000 1.191 6 A CA 2.353 54.392 52.037 0.002 0.000 0.623 6 A CB -1.226 17.776 19.000 0.003 0.000 0.826 6 A HN 0.460 nan 8.150 nan 0.000 0.444 7 T N -0.445 114.110 114.554 0.002 0.000 2.665 7 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 7 T C 1.990 176.691 174.700 0.002 0.000 1.035 7 T CA 1.966 64.067 62.100 0.002 0.000 1.151 7 T CB -0.232 68.637 68.868 0.002 0.000 0.862 7 T HN 0.625 nan 8.240 nan 0.000 0.438 8 K N 0.813 121.213 120.400 -0.000 0.000 2.063 8 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 8 K C 2.234 178.835 176.600 0.001 0.000 1.048 8 K CA 1.346 57.632 56.287 -0.002 0.000 0.928 8 K CB -0.011 32.487 32.500 -0.003 0.000 0.713 8 K HN 0.244 nan 8.250 nan 0.000 0.442 9 K N 0.082 120.484 120.400 0.002 0.000 2.026 9 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 9 K C 2.302 178.905 176.600 0.006 0.000 1.048 9 K CA 1.518 57.807 56.287 0.004 0.000 0.929 9 K CB -0.106 32.396 32.500 0.004 0.000 0.713 9 K HN 0.124 nan 8.250 nan 0.000 0.439 10 R N 0.856 121.360 120.500 0.006 0.000 2.080 10 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 10 R C 2.417 178.723 176.300 0.009 0.000 1.137 10 R CA 1.425 57.529 56.100 0.008 0.000 0.943 10 R CB -0.567 29.738 30.300 0.008 0.000 0.846 10 R HN 0.163 nan 8.270 nan 0.000 0.431 11 L N 0.159 121.387 121.223 0.007 0.000 2.079 11 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 11 L C 2.696 179.570 176.870 0.008 0.000 1.081 11 L CA 1.283 56.128 54.840 0.008 0.000 0.752 11 L CB -0.634 41.427 42.059 0.003 0.000 0.896 11 L HN 0.307 nan 8.230 nan 0.000 0.433 12 A N 0.060 122.883 122.820 0.005 0.000 1.902 12 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 12 A C 2.412 180.002 177.584 0.011 0.000 1.181 12 A CA 1.993 54.034 52.037 0.006 0.000 0.623 12 A CB -0.434 18.569 19.000 0.004 0.000 0.818 12 A HN 0.347 nan 8.150 nan 0.000 0.443 13 K N -0.326 120.081 120.400 0.012 0.000 2.057 13 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 13 K C 1.895 178.505 176.600 0.017 0.000 1.049 13 K CA 1.271 57.567 56.287 0.014 0.000 0.931 13 K CB -0.312 32.197 32.500 0.014 0.000 0.714 13 K HN 0.459 nan 8.250 nan 0.000 0.440 14 L N 0.989 122.223 121.223 0.018 0.000 2.079 14 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 14 L C 2.248 179.134 176.870 0.026 0.000 1.081 14 L CA 1.713 56.566 54.840 0.022 0.000 0.752 14 L CB -0.460 41.613 42.059 0.023 0.000 0.896 14 L HN 0.371 nan 8.230 nan 0.000 0.433 15 D N -0.277 120.137 120.400 0.023 0.000 2.144 15 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 15 D C 1.921 178.237 176.300 0.026 0.000 0.978 15 D CA 1.383 55.399 54.000 0.026 0.000 0.833 15 D CB -0.052 40.758 40.800 0.017 0.000 0.961 15 D HN 0.237 nan 8.370 nan 0.000 0.470 16 N N -0.666 118.047 118.700 0.021 0.000 2.142 16 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 16 N C 1.701 177.224 175.510 0.021 0.000 1.023 16 N CA 0.609 53.672 53.050 0.021 0.000 0.852 16 N CB 0.012 38.511 38.487 0.020 0.000 0.998 16 N HN 0.273 nan 8.380 nan 0.000 0.424 17 Q N 0.169 119.981 119.800 0.021 0.000 2.364 17 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 17 Q C 0.868 176.879 176.000 0.018 0.000 0.977 17 Q CA 0.648 56.462 55.803 0.018 0.000 0.885 17 Q CB -0.227 28.523 28.738 0.020 0.000 0.941 17 Q HN 0.450 nan 8.270 nan 0.000 0.464 18 N N 0.955 119.670 118.700 0.026 0.000 2.434 18 N HA -0.031 4.709 4.740 -0.000 0.000 0.196 18 N C -0.206 175.320 175.510 0.027 0.000 1.183 18 N CA -0.337 52.732 53.050 0.032 0.000 0.849 18 N CB 0.397 38.913 38.487 0.049 0.000 0.992 18 N HN 0.138 nan 8.380 nan 0.000 0.460 19 S N -0.516 115.194 115.700 0.016 0.000 2.707 19 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 19 S C 0.090 174.684 174.600 -0.009 0.000 1.179 19 S CA -0.862 57.345 58.200 0.011 0.000 0.992 19 S CB 2.131 65.339 63.200 0.014 0.000 1.030 19 S HN 0.214 nan 8.310 nan 0.000 0.554 20 R N -0.088 120.402 120.500 -0.016 0.000 2.532 20 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 20 R C -1.013 175.247 176.300 -0.067 0.000 1.032 20 R CA -0.757 55.318 56.100 -0.042 0.000 1.089 20 R CB 0.732 31.010 30.300 -0.036 0.000 1.098 20 R HN 0.606 nan 8.270 nan 0.000 0.526 21 V N 5.640 125.492 119.914 -0.103 0.000 2.458 21 V HA 0.089 4.209 4.120 -0.000 0.000 0.287 21 V C -1.665 174.319 176.094 -0.183 0.000 1.009 21 V CA -0.975 61.231 62.300 -0.158 0.000 1.091 21 V CB 0.262 31.980 31.823 -0.176 0.000 0.960 21 V HN 0.829 nan 8.190 nan 0.000 0.476 22 P HA 0.021 nan 4.420 nan 0.000 0.264 22 P C 0.802 177.926 177.300 -0.293 0.000 1.183 22 P CA 0.309 63.269 63.100 -0.234 0.000 0.763 22 P CB 0.899 32.441 31.700 -0.263 0.000 0.807 23 A N 5.835 128.607 122.820 -0.080 0.000 1.915 23 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 23 A C 2.043 179.625 177.584 -0.003 0.000 1.198 23 A CA 2.154 54.178 52.037 -0.022 0.000 0.647 23 A CB -1.896 17.140 19.000 0.059 0.000 0.825 23 A HN 0.861 nan 8.150 nan 0.000 0.456 24 W N -0.025 121.274 121.300 -0.001 0.000 2.350 24 W HA -0.097 4.563 4.660 -0.000 0.000 0.289 24 W C 1.312 177.831 176.519 -0.000 0.000 1.215 24 W CA 1.397 58.742 57.345 -0.000 0.000 1.236 24 W CB -1.251 28.209 29.460 0.000 0.000 1.130 24 W HN 0.147 nan 8.180 nan 0.000 0.541 25 V N 2.183 121.666 119.914 -0.719 0.000 2.626 25 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 25 V C 2.768 178.715 176.094 -0.245 0.000 1.067 25 V CA 1.872 63.766 62.300 -0.675 0.000 1.081 25 V CB -0.719 30.582 31.823 -0.869 0.000 0.686 25 V HN 0.065 nan 8.190 nan 0.000 0.468 26 M N -0.342 119.153 119.600 -0.176 0.000 2.067 26 M HA -0.128 4.352 4.480 -0.000 0.000 0.260 26 M C 2.237 178.522 176.300 -0.025 0.000 1.069 26 M CA 1.961 57.209 55.300 -0.085 0.000 1.117 26 M CB -1.180 31.383 32.600 -0.062 0.000 1.334 26 M HN 0.283 nan 8.290 nan 0.000 0.407 27 L N -0.357 120.878 121.223 0.020 0.000 2.056 27 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 27 L C 2.541 179.450 176.870 0.065 0.000 1.078 27 L CA 1.219 56.090 54.840 0.053 0.000 0.749 27 L CB -0.826 41.286 42.059 0.088 0.000 0.901 27 L HN 0.333 nan 8.230 nan 0.000 0.433 28 K N 0.239 120.700 120.400 0.101 0.000 2.283 28 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 28 K C 1.574 178.209 176.600 0.058 0.000 1.048 28 K CA 1.614 57.972 56.287 0.119 0.000 0.948 28 K CB 0.082 32.724 32.500 0.236 0.000 0.742 28 K HN 0.438 nan 8.250 nan 0.000 0.458 29 T N -2.684 111.880 114.554 0.016 0.000 3.044 29 T HA 0.097 4.447 4.350 -0.000 0.000 0.260 29 T C -0.140 174.560 174.700 0.001 0.000 1.019 29 T CA -0.196 61.904 62.100 0.000 0.000 0.921 29 T CB 0.146 68.995 68.868 -0.030 0.000 1.053 29 T HN 0.140 nan 8.240 nan 0.000 0.533 30 D N 2.162 122.566 120.400 0.007 0.000 2.751 30 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 30 D C 0.198 176.496 176.300 -0.003 0.000 1.149 30 D CA 1.634 55.638 54.000 0.006 0.000 0.682 30 D CB -1.338 39.468 40.800 0.010 0.000 1.068 30 D HN 0.842 nan 8.370 nan 0.000 0.429 36 N N 2.351 120.840 118.700 -0.352 0.000 2.546 36 N HA 0.134 4.874 4.740 -0.000 0.000 0.238 36 N C -0.136 175.218 175.510 -0.261 0.000 0.984 36 N CA -0.154 52.737 53.050 -0.264 0.000 0.935 36 N CB 0.614 39.025 38.487 -0.128 0.000 1.122 36 N HN 0.612 nan 8.380 nan 0.000 0.510 37 H N 1.468 120.528 119.070 -0.016 0.000 2.563 37 H HA 0.115 4.671 4.556 0.000 0.000 0.272 37 H C 0.406 175.730 175.328 -0.006 0.000 1.005 37 H CA 0.783 56.823 56.048 -0.012 0.000 1.171 37 H CB 0.589 30.344 29.762 -0.013 0.000 1.351 37 H HN 0.380 nan 8.280 nan 0.000 0.602 38 K N 0.956 121.394 120.400 0.063 0.000 2.514 38 K HA 0.165 4.485 4.320 -0.000 0.000 0.207 38 K C -0.131 176.487 176.600 0.030 0.000 1.035 38 K CA -0.233 56.082 56.287 0.048 0.000 1.113 38 K CB 0.726 33.250 32.500 0.041 0.000 0.846 38 K HN 0.188 nan 8.250 nan 0.000 0.491 39 R N 1.905 122.416 120.500 0.019 0.000 2.449 39 R HA 0.095 4.435 4.340 -0.000 0.000 0.296 39 R C 0.108 176.432 176.300 0.040 0.000 1.047 39 R CA 0.344 56.456 56.100 0.021 0.000 1.018 39 R CB 0.426 30.728 30.300 0.003 0.000 0.962 39 R HN 0.054 nan 8.270 nan 0.000 0.428 40 R N 2.473 123.008 120.500 0.058 0.000 2.483 40 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 40 R C -1.281 175.087 176.300 0.113 0.000 0.987 40 R CA -0.801 55.340 56.100 0.070 0.000 0.881 40 R CB 0.914 31.247 30.300 0.055 0.000 1.177 40 R HN 0.598 nan 8.270 nan 0.000 0.451 41 H N 4.431 123.490 119.070 -0.018 0.000 2.525 41 H HA 0.099 4.655 4.556 -0.000 0.000 0.339 41 H C 0.938 176.238 175.328 -0.047 0.000 1.109 41 H CA -0.366 55.646 56.048 -0.060 0.000 1.352 41 H CB 0.666 30.315 29.762 -0.188 0.000 1.461 41 H HN 0.731 nan 8.280 nan 0.000 0.533 42 W N 4.432 125.396 121.300 -0.560 0.000 2.374 42 W HA -0.097 4.563 4.660 0.000 0.000 0.288 42 W C 1.175 177.526 176.519 -0.281 0.000 1.218 42 W CA 0.739 57.868 57.345 -0.359 0.000 1.245 42 W CB -0.318 28.943 29.460 -0.330 0.000 1.126 42 W HN 0.558 nan 8.180 nan 0.000 0.545 43 R N 0.263 120.038 120.500 -1.209 0.000 2.064 43 R HA 0.025 4.365 4.340 -0.000 0.000 0.221 43 R C 2.667 178.802 176.300 -0.275 0.000 1.136 43 R CA 0.451 56.075 56.100 -0.793 0.000 0.980 43 R CB -0.165 29.381 30.300 -1.257 0.000 0.876 43 R HN -0.216 nan 8.270 nan 0.000 0.437 44 R N 0.663 121.093 120.500 -0.116 0.000 2.148 44 R HA 0.085 4.425 4.340 -0.000 0.000 0.223 44 R C 0.278 176.559 176.300 -0.032 0.000 1.088 44 R CA 0.678 56.749 56.100 -0.049 0.000 0.985 44 R CB -0.419 29.866 30.300 -0.025 0.000 0.880 44 R HN 0.292 nan 8.270 nan 0.000 0.451 45 N N 0.444 119.129 118.700 -0.024 0.000 2.563 45 N HA 0.113 4.853 4.740 -0.000 0.000 0.288 45 N C -1.004 174.508 175.510 0.003 0.000 1.246 45 N CA -0.357 52.692 53.050 -0.001 0.000 0.946 45 N CB 1.413 39.911 38.487 0.020 0.000 1.213 45 N HN -0.045 nan 8.380 nan 0.000 0.578 46 D N 0.311 120.720 120.400 0.014 0.000 2.855 46 D HA 0.155 4.795 4.640 -0.000 0.000 0.241 46 D C -0.471 175.843 176.300 0.023 0.000 1.277 46 D CA -0.247 53.766 54.000 0.020 0.000 0.918 46 D CB 1.739 42.548 40.800 0.015 0.000 1.462 46 D HN 0.533 nan 8.370 nan 0.000 0.559 47 T N 1.180 115.751 114.554 0.028 0.000 2.770 47 T HA 0.314 4.664 4.350 -0.000 0.000 0.281 47 T C 0.400 175.112 174.700 0.019 0.000 0.981 47 T CA -0.431 61.684 62.100 0.025 0.000 0.955 47 T CB 1.259 70.143 68.868 0.027 0.000 1.060 47 T HN 0.193 nan 8.240 nan 0.000 0.531 48 D N 0.043 120.453 120.400 0.017 0.000 2.506 48 D HA 0.539 5.179 4.640 -0.000 0.000 0.272 48 D C 0.247 176.554 176.300 0.012 0.000 1.214 48 D CA -0.058 53.950 54.000 0.013 0.000 1.067 48 D CB 0.322 41.129 40.800 0.012 0.000 1.117 48 D HN 0.873 nan 8.370 nan 0.000 0.578 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 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440