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 3e1d_1_U DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AKIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 K N -1.018 119.380 120.400 -0.004 0.000 2.864 2 K HA 0.359 4.679 4.320 -0.000 0.000 0.192 2 K C 1.143 177.740 176.600 -0.004 0.000 1.576 2 K CA 1.412 57.697 56.287 -0.004 0.000 1.283 2 K CB -0.059 32.439 32.500 -0.002 0.000 1.778 2 K HN 0.518 nan 8.250 nan 0.000 0.611 3 G N 0.449 109.247 108.800 -0.003 0.000 3.075 3 G HA2 0.363 4.323 3.960 -0.000 0.000 0.156 3 G HA3 0.363 4.323 3.960 -0.000 0.000 0.156 3 G C 0.354 175.252 174.900 -0.004 0.000 1.403 3 G CA -0.077 45.021 45.100 -0.003 0.000 1.033 3 G HN 0.017 nan 8.290 nan 0.000 0.589 4 I N -0.967 119.601 120.570 -0.004 0.000 4.079 4 I HA 0.106 4.276 4.170 -0.000 0.000 0.276 4 I C 2.336 178.451 176.117 -0.004 0.000 1.146 4 I CA 0.335 61.632 61.300 -0.005 0.000 1.324 4 I CB -0.429 37.568 38.000 -0.004 0.000 1.638 4 I HN 0.569 nan 8.210 nan 0.000 0.436 5 R N 2.333 122.831 120.500 -0.004 0.000 2.339 5 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 5 R C 0.756 177.054 176.300 -0.003 0.000 1.018 5 R CA 0.234 56.332 56.100 -0.003 0.000 1.036 5 R CB -0.413 29.885 30.300 -0.003 0.000 0.899 5 R HN 0.378 nan 8.270 nan 0.000 0.473 6 E N 2.236 122.434 120.200 -0.003 0.000 2.404 6 E HA -0.005 4.345 4.350 -0.000 0.000 0.261 6 E C -0.808 175.791 176.600 -0.002 0.000 1.074 6 E CA -0.431 55.968 56.400 -0.002 0.000 0.917 6 E CB 0.685 30.384 29.700 -0.003 0.000 0.965 6 E HN 0.207 nan 8.360 nan 0.000 0.433 7 K N 3.403 123.802 120.400 -0.001 0.000 2.349 7 K HA 0.179 4.499 4.320 -0.000 0.000 0.288 7 K C -0.309 176.291 176.600 -0.001 0.000 1.058 7 K CA -0.294 55.993 56.287 -0.000 0.000 0.953 7 K CB 0.103 32.604 32.500 0.002 0.000 0.997 7 K HN 0.328 nan 8.250 nan 0.000 0.477 8 I N -0.809 119.760 120.570 -0.003 0.000 2.797 8 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 8 I C -0.807 175.308 176.117 -0.004 0.000 1.033 8 I CA -1.491 59.806 61.300 -0.004 0.000 1.071 8 I CB 1.234 39.230 38.000 -0.008 0.000 1.255 8 I HN 0.108 nan 8.210 nan 0.000 0.445 9 K N 3.555 123.952 120.400 -0.005 0.000 2.201 9 K HA 0.717 5.037 4.320 -0.000 0.000 0.278 9 K C -1.288 175.305 176.600 -0.011 0.000 1.027 9 K CA -0.122 56.162 56.287 -0.004 0.000 0.909 9 K CB 0.850 33.346 32.500 -0.006 0.000 1.062 9 K HN 0.583 nan 8.250 nan 0.000 0.465 10 L N 2.679 123.896 121.223 -0.010 0.000 2.343 10 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 10 L C -0.719 176.146 176.870 -0.009 0.000 0.996 10 L CA -0.988 53.842 54.840 -0.016 0.000 0.831 10 L CB 1.641 43.688 42.059 -0.020 0.000 1.232 10 L HN 0.228 nan 8.230 nan 0.000 0.413 11 V N 1.679 121.577 119.914 -0.027 0.000 2.479 11 V HA 0.156 4.276 4.120 -0.000 0.000 0.281 11 V C 0.718 176.820 176.094 0.013 0.000 1.031 11 V CA 0.077 62.353 62.300 -0.041 0.000 1.038 11 V CB 1.120 32.861 31.823 -0.138 0.000 0.981 11 V HN 0.815 nan 8.190 nan 0.000 0.478 12 S N 4.043 119.800 115.700 0.094 0.000 2.328 12 S HA 0.325 4.795 4.470 -0.000 0.000 0.204 12 S C 0.271 175.073 174.600 0.336 0.000 1.475 12 S CA -0.551 57.769 58.200 0.199 0.000 1.148 12 S CB 0.176 63.490 63.200 0.190 0.000 1.077 12 S HN 0.995 nan 8.310 nan 0.000 0.479 13 S N 3.713 119.598 115.700 0.308 0.000 2.545 13 S HA 0.729 5.199 4.470 -0.000 0.000 0.275 13 S C 0.753 175.521 174.600 0.280 0.000 1.299 13 S CA -0.445 57.943 58.200 0.314 0.000 1.048 13 S CB 1.151 64.523 63.200 0.287 0.000 0.938 13 S HN 0.897 nan 8.310 nan 0.000 0.496 14 A N 3.041 125.881 122.820 0.034 0.000 2.504 14 A HA 0.464 4.784 4.320 -0.000 0.000 0.242 14 A C 1.506 179.085 177.584 -0.009 0.000 1.100 14 A CA 0.083 51.966 52.037 -0.257 0.000 0.786 14 A CB -0.882 17.987 19.000 -0.219 0.000 1.050 14 A HN 1.395 nan 8.150 nan 0.000 0.512 15 G N -2.027 106.757 108.800 -0.026 0.000 2.551 15 G HA2 0.161 4.120 3.960 -0.000 0.000 0.216 15 G HA3 0.161 4.120 3.960 -0.000 0.000 0.216 15 G C 1.053 175.937 174.900 -0.026 0.000 1.137 15 G CA 1.668 46.788 45.100 0.034 0.000 0.798 15 G HN 1.300 nan 8.290 nan 0.000 0.536 16 T N -4.841 109.666 114.554 -0.078 0.000 3.010 16 T HA 0.256 4.606 4.350 -0.000 0.000 0.253 16 T C 1.852 176.441 174.700 -0.186 0.000 0.939 16 T CA 1.040 63.071 62.100 -0.116 0.000 0.910 16 T CB 0.493 69.317 68.868 -0.073 0.000 1.226 16 T HN 0.164 nan 8.240 nan 0.000 0.508 17 G N -0.557 108.156 108.800 -0.144 0.000 3.453 17 G HA2 0.452 4.411 3.960 -0.000 0.000 0.263 17 G HA3 0.452 4.411 3.960 -0.000 0.000 0.263 17 G C 0.390 175.313 174.900 0.039 0.000 1.060 17 G CA 0.259 45.301 45.100 -0.095 0.000 0.793 17 G HN 0.697 nan 8.290 nan 0.000 0.532 18 H N -2.051 117.046 119.070 0.045 0.000 5.008 18 H HA -0.267 4.289 4.556 -0.000 0.000 0.066 18 H C 0.769 176.157 175.328 0.101 0.000 0.566 18 H CA 1.033 57.126 56.048 0.076 0.000 1.018 18 H CB -1.330 28.469 29.762 0.063 0.000 0.468 18 H HN 0.372 nan 8.280 nan 0.000 0.767 19 F N 2.912 122.870 119.950 0.012 0.000 2.413 19 F HA -0.051 4.476 4.527 -0.000 0.000 0.416 19 F C 0.397 176.156 175.800 -0.069 0.000 0.949 19 F CA 1.012 58.934 58.000 -0.131 0.000 1.162 19 F CB 0.090 39.026 39.000 -0.107 0.000 0.897 19 F HN 0.206 nan 8.300 nan 0.000 0.540 20 Y N 3.050 123.160 120.300 -0.316 0.000 2.524 20 Y HA 0.773 5.322 4.550 -0.000 0.000 0.344 20 Y C -0.417 175.310 175.900 -0.287 0.000 1.012 20 Y CA -1.442 56.550 58.100 -0.181 0.000 1.068 20 Y CB 1.331 39.747 38.460 -0.073 0.000 1.249 20 Y HN 0.550 nan 8.280 nan 0.000 0.468 21 T N 0.429 115.084 114.554 0.168 0.000 2.696 21 T HA 0.752 5.102 4.350 -0.000 0.000 0.291 21 T C -1.381 173.398 174.700 0.131 0.000 1.095 21 T CA -0.076 62.097 62.100 0.122 0.000 1.026 21 T CB 1.861 70.826 68.868 0.162 0.000 1.390 21 T HN 1.109 nan 8.240 nan 0.000 0.513 22 T N -0.686 113.926 114.554 0.097 0.000 2.722 22 T HA 0.574 4.924 4.350 -0.000 0.000 0.314 22 T C -0.489 174.244 174.700 0.057 0.000 1.675 22 T CA 0.620 62.760 62.100 0.067 0.000 1.003 22 T CB 1.296 70.186 68.868 0.037 0.000 1.602 22 T HN 0.897 nan 8.240 nan 0.000 0.496 23 T N 0.650 115.229 114.554 0.041 0.000 3.572 23 T HA 0.321 4.671 4.350 -0.000 0.000 0.138 23 T C -1.591 173.122 174.700 0.022 0.000 0.580 23 T CA 0.379 62.499 62.100 0.033 0.000 0.796 23 T CB -0.521 68.372 68.868 0.043 0.000 0.756 23 T HN 0.713 nan 8.240 nan 0.000 0.249 24 K N 1.434 121.847 120.400 0.021 0.000 2.619 24 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 24 K C -1.629 174.975 176.600 0.007 0.000 0.987 24 K CA -0.569 55.725 56.287 0.012 0.000 0.844 24 K CB 1.489 33.998 32.500 0.015 0.000 1.237 24 K HN 0.393 nan 8.250 nan 0.000 0.447 25 N N 2.273 120.973 118.700 -0.000 0.000 3.343 25 N HA 0.537 5.277 4.740 -0.000 0.000 0.330 25 N C -1.774 173.733 175.510 -0.006 0.000 1.560 25 N CA -0.530 52.516 53.050 -0.005 0.000 0.752 25 N CB 1.922 40.401 38.487 -0.013 0.000 1.863 25 N HN 0.560 nan 8.380 nan 0.000 0.636 26 K N 0.485 120.880 120.400 -0.008 0.000 2.565 26 K HA 0.247 4.567 4.320 -0.000 0.000 0.251 26 K C 0.280 176.875 176.600 -0.009 0.000 0.956 26 K CA -0.387 55.896 56.287 -0.007 0.000 0.809 26 K CB 1.575 34.072 32.500 -0.005 0.000 1.267 26 K HN 0.552 nan 8.250 nan 0.000 0.438 27 R N 1.724 122.219 120.500 -0.009 0.000 2.357 27 R HA -0.083 4.257 4.340 -0.000 0.000 0.202 27 R C 0.891 177.186 176.300 -0.007 0.000 1.047 27 R CA 1.795 57.889 56.100 -0.009 0.000 1.034 27 R CB -0.424 29.871 30.300 -0.009 0.000 0.875 27 R HN 0.685 nan 8.270 nan 0.000 0.473 28 T N -1.337 113.214 114.554 -0.006 0.000 2.652 28 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 28 T C 0.783 175.479 174.700 -0.006 0.000 1.039 28 T CA 1.007 63.104 62.100 -0.006 0.000 1.153 28 T CB -0.035 68.830 68.868 -0.004 0.000 0.863 28 T HN 0.273 nan 8.240 nan 0.000 0.428 29 K N 1.529 121.925 120.400 -0.007 0.000 2.185 29 K HA 0.524 4.844 4.320 -0.000 0.000 0.240 29 K C -2.822 173.772 176.600 -0.010 0.000 0.983 29 K CA -2.570 53.712 56.287 -0.008 0.000 0.873 29 K CB 1.043 33.539 32.500 -0.007 0.000 1.118 29 K HN 0.065 nan 8.250 nan 0.000 0.441 30 P HA -0.003 nan 4.420 nan 0.000 0.267 30 P C -0.366 176.926 177.300 -0.015 0.000 1.200 30 P CA 0.277 63.370 63.100 -0.012 0.000 0.772 30 P CB 0.521 32.214 31.700 -0.011 0.000 0.855 31 E N 0.895 121.085 120.200 -0.016 0.000 2.473 31 E HA 0.011 4.361 4.350 -0.000 0.000 0.204 31 E C 0.451 177.037 176.600 -0.024 0.000 0.994 31 E CA 0.118 56.506 56.400 -0.020 0.000 0.945 31 E CB 0.179 29.868 29.700 -0.018 0.000 0.990 31 E HN 0.460 nan 8.360 nan 0.000 0.493 32 K N 0.991 121.377 120.400 -0.022 0.000 2.668 32 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 32 K C 0.946 177.528 176.600 -0.029 0.000 1.016 32 K CA 0.342 56.615 56.287 -0.024 0.000 1.131 32 K CB 0.099 32.588 32.500 -0.019 0.000 0.891 32 K HN 0.075 nan 8.250 nan 0.000 0.499 33 L N 0.718 121.921 121.223 -0.034 0.000 3.069 33 L HA 0.170 4.510 4.340 -0.000 0.000 0.271 33 L C -0.107 176.735 176.870 -0.046 0.000 1.201 33 L CA -0.244 54.576 54.840 -0.035 0.000 1.015 33 L CB 0.162 42.205 42.059 -0.027 0.000 1.371 33 L HN 0.225 nan 8.230 nan 0.000 0.574 34 E N 0.985 121.148 120.200 -0.062 0.000 2.366 34 E HA 0.651 5.001 4.350 -0.000 0.000 0.278 34 E C -1.324 175.205 176.600 -0.118 0.000 0.923 34 E CA -0.896 55.450 56.400 -0.090 0.000 0.761 34 E CB 2.563 32.201 29.700 -0.104 0.000 1.231 34 E HN -0.010 nan 8.360 nan 0.000 0.443 35 L N -1.297 119.840 121.223 -0.143 0.000 2.654 35 L HA 0.739 5.079 4.340 -0.000 0.000 0.257 35 L C -1.107 175.606 176.870 -0.262 0.000 1.093 35 L CA -0.918 53.801 54.840 -0.203 0.000 0.903 35 L CB 1.405 43.381 42.059 -0.137 0.000 1.520 35 L HN 0.702 nan 8.230 nan 0.000 0.402 36 K N -0.891 119.310 120.400 -0.331 0.000 2.578 36 K HA 0.442 4.762 4.320 -0.000 0.000 0.287 36 K C -0.931 175.477 176.600 -0.320 0.000 1.010 36 K CA -0.401 55.584 56.287 -0.504 0.000 0.889 36 K CB 2.548 34.485 32.500 -0.939 0.000 1.514 36 K HN 0.775 nan 8.250 nan 0.000 0.424 37 K N 0.359 120.552 120.400 -0.345 0.000 2.373 37 K HA 0.233 4.553 4.320 -0.000 0.000 0.200 37 K C -0.209 176.457 176.600 0.111 0.000 1.054 37 K CA -0.234 56.028 56.287 -0.041 0.000 1.065 37 K CB 0.135 32.642 32.500 0.011 0.000 0.886 37 K HN 0.316 nan 8.250 nan 0.000 0.546 38 F N 1.815 121.827 119.950 0.103 0.000 2.480 38 F HA 0.127 4.654 4.527 -0.000 0.000 0.319 38 F C 0.359 176.237 175.800 0.129 0.000 1.230 38 F CA -0.891 57.138 58.000 0.049 0.000 1.285 38 F CB 0.308 39.380 39.000 0.120 0.000 1.208 38 F HN 0.036 nan 8.300 nan 0.000 0.579 39 D N 1.489 122.104 120.400 0.357 0.000 2.386 39 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 39 D C -1.739 174.595 176.300 0.058 0.000 1.336 39 D CA -2.172 51.918 54.000 0.150 0.000 0.976 39 D CB 1.392 42.300 40.800 0.180 0.000 1.257 39 D HN 0.048 nan 8.370 nan 0.000 0.570 40 P HA -0.101 nan 4.420 nan 0.000 0.229 40 P C 0.789 177.956 177.300 -0.222 0.000 1.150 40 P CA 0.503 63.540 63.100 -0.105 0.000 0.765 40 P CB 0.407 32.081 31.700 -0.043 0.000 0.783 41 V N -1.835 117.990 119.914 -0.149 0.000 3.650 41 V HA -0.013 4.107 4.120 -0.000 0.000 0.271 41 V C 1.999 178.038 176.094 -0.092 0.000 1.281 41 V CA 0.390 62.609 62.300 -0.135 0.000 1.120 41 V CB -0.303 31.455 31.823 -0.109 0.000 0.856 41 V HN -0.110 nan 8.190 nan 0.000 0.443 42 V N -0.567 119.311 119.914 -0.059 0.000 1.453 42 V HA -0.463 3.657 4.120 -0.000 0.000 0.040 42 V C 2.341 178.372 176.094 -0.104 0.000 1.460 42 V CA 2.399 64.670 62.300 -0.050 0.000 2.285 42 V CB -1.627 30.165 31.823 -0.052 0.000 1.629 42 V HN 0.641 nan 8.190 nan 0.000 0.876 43 R N 0.144 120.588 120.500 -0.093 0.000 2.113 43 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 43 R C 1.151 177.383 176.300 -0.114 0.000 1.142 43 R CA 2.450 58.495 56.100 -0.092 0.000 0.953 43 R CB 0.080 30.339 30.300 -0.069 0.000 0.860 43 R HN 0.604 nan 8.270 nan 0.000 0.438 44 Q N -0.495 119.239 119.800 -0.110 0.000 2.371 44 Q HA 0.127 4.466 4.340 -0.000 0.000 0.244 44 Q C -1.954 174.034 176.000 -0.019 0.000 0.882 44 Q CA -0.188 55.551 55.803 -0.107 0.000 0.866 44 Q CB 0.956 29.666 28.738 -0.048 0.000 1.399 44 Q HN 0.385 nan 8.270 nan 0.000 0.432 45 H N 2.647 121.741 119.070 0.039 0.000 3.091 45 H HA 0.227 4.783 4.556 -0.000 0.000 0.289 45 H C 0.379 175.739 175.328 0.053 0.000 0.995 45 H CA 0.298 56.389 56.048 0.071 0.000 1.461 45 H CB 1.113 30.936 29.762 0.102 0.000 1.510 45 H HN 0.466 nan 8.280 nan 0.000 0.546 46 V N 4.819 124.831 119.914 0.164 0.000 3.837 46 V HA 0.214 4.334 4.120 -0.000 0.000 0.182 46 V C -0.624 175.515 176.094 0.075 0.000 1.356 46 V CA 0.509 62.863 62.300 0.090 0.000 1.260 46 V CB 0.870 32.726 31.823 0.055 0.000 1.287 46 V HN 0.640 nan 8.190 nan 0.000 0.572 47 I N -1.555 119.063 120.570 0.080 0.000 2.743 47 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 47 I C -1.702 174.505 176.117 0.150 0.000 1.343 47 I CA -0.652 60.697 61.300 0.082 0.000 1.038 47 I CB 2.187 40.220 38.000 0.055 0.000 1.311 47 I HN 0.362 nan 8.210 nan 0.000 0.426 48 Y N 6.006 126.285 120.300 -0.035 0.000 2.301 48 Y HA 0.159 4.709 4.550 -0.000 0.000 0.334 48 Y C 0.445 176.311 175.900 -0.057 0.000 1.158 48 Y CA -1.039 57.037 58.100 -0.041 0.000 1.266 48 Y CB 1.533 39.945 38.460 -0.081 0.000 1.153 48 Y HN 0.911 nan 8.280 nan 0.000 0.453 49 K N 2.055 122.550 120.400 0.158 0.000 2.444 49 K HA -0.180 4.140 4.320 -0.000 0.000 0.200 49 K C 0.459 177.010 176.600 -0.082 0.000 1.045 49 K CA 1.872 58.178 56.287 0.032 0.000 0.934 49 K CB 0.106 32.641 32.500 0.058 0.000 0.756 49 K HN 0.664 nan 8.250 nan 0.000 0.477 50 E N -1.067 118.976 120.200 -0.262 0.000 3.611 50 E HA -0.306 4.044 4.350 -0.000 0.000 0.238 50 E C 0.631 177.183 176.600 -0.081 0.000 1.468 50 E CA 1.436 57.588 56.400 -0.414 0.000 2.235 50 E CB -1.520 27.930 29.700 -0.415 0.000 2.090 50 E HN 0.374 nan 8.360 nan 0.000 0.483 51 A N 0.396 123.173 122.820 -0.073 0.000 2.235 51 A HA -0.031 4.289 4.320 -0.000 0.000 0.208 51 A C 1.565 179.133 177.584 -0.026 0.000 1.172 51 A CA 1.715 53.742 52.037 -0.017 0.000 0.786 51 A CB -0.023 18.967 19.000 -0.016 0.000 0.804 51 A HN 0.328 nan 8.150 nan 0.000 0.479 52 K N -2.115 118.258 120.400 -0.045 0.000 2.585 52 K HA 0.326 4.646 4.320 -0.000 0.000 0.210 52 K C 0.479 177.056 176.600 -0.039 0.000 1.504 52 K CA 0.150 56.409 56.287 -0.047 0.000 1.029 52 K CB 0.518 32.979 32.500 -0.065 0.000 1.332 52 K HN 0.205 nan 8.250 nan 0.000 0.569 53 I N 2.869 123.416 120.570 -0.038 0.000 6.332 53 I HA -0.435 3.735 4.170 -0.000 0.000 0.126 53 I C -0.256 175.841 176.117 -0.034 0.000 1.783 53 I CA 1.113 62.396 61.300 -0.028 0.000 2.232 53 I CB -0.714 37.281 38.000 -0.008 0.000 3.392 53 I HN 0.421 nan 8.210 nan 0.000 0.225 54 K N 0.000 120.371 120.400 -0.048 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 54 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543