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 3e1b_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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 K N -1.423 118.972 120.400 -0.008 0.000 2.803 2 K HA 0.230 4.550 4.320 -0.000 0.000 0.166 2 K C 0.929 177.526 176.600 -0.006 0.000 1.975 2 K CA 1.457 57.740 56.287 -0.006 0.000 1.390 2 K CB -0.540 31.956 32.500 -0.005 0.000 2.217 2 K HN 0.699 nan 8.250 nan 0.000 0.591 3 G N 0.871 109.667 108.800 -0.005 0.000 2.583 3 G HA2 0.434 4.394 3.960 -0.000 0.000 0.280 3 G HA3 0.434 4.394 3.960 -0.000 0.000 0.280 3 G C 0.379 175.275 174.900 -0.006 0.000 1.376 3 G CA -0.266 44.831 45.100 -0.005 0.000 1.043 3 G HN 0.012 nan 8.290 nan 0.000 0.538 4 I N -0.818 119.749 120.570 -0.005 0.000 3.632 4 I HA 0.113 4.283 4.170 -0.000 0.000 0.246 4 I C 2.117 178.231 176.117 -0.006 0.000 1.125 4 I CA 0.271 61.568 61.300 -0.006 0.000 1.519 4 I CB -0.822 37.175 38.000 -0.005 0.000 1.555 4 I HN 0.577 nan 8.210 nan 0.000 0.452 5 R N 2.644 123.141 120.500 -0.005 0.000 4.218 5 R HA 0.064 4.404 4.340 -0.000 0.000 0.208 5 R C 0.188 176.486 176.300 -0.004 0.000 2.100 5 R CA 0.200 56.297 56.100 -0.004 0.000 1.727 5 R CB -0.783 29.515 30.300 -0.003 0.000 1.186 5 R HN 0.360 nan 8.270 nan 0.000 0.645 6 E N 1.844 122.041 120.200 -0.004 0.000 2.216 6 E HA 0.124 4.474 4.350 -0.000 0.000 0.279 6 E C -0.683 175.915 176.600 -0.004 0.000 0.997 6 E CA -0.861 55.537 56.400 -0.004 0.000 0.817 6 E CB 0.921 30.618 29.700 -0.005 0.000 1.096 6 E HN 0.211 nan 8.360 nan 0.000 0.393 7 K N 4.640 125.039 120.400 -0.002 0.000 2.307 7 K HA 0.072 4.392 4.320 -0.000 0.000 0.285 7 K C -0.089 176.510 176.600 -0.002 0.000 1.073 7 K CA 0.001 56.288 56.287 -0.001 0.000 0.996 7 K CB -0.513 31.988 32.500 0.002 0.000 0.994 7 K HN 0.317 nan 8.250 nan 0.000 0.452 8 I N -0.388 120.180 120.570 -0.004 0.000 3.062 8 I HA 0.409 4.578 4.170 -0.000 0.000 0.316 8 I C -0.361 175.752 176.117 -0.006 0.000 1.041 8 I CA -1.261 60.035 61.300 -0.007 0.000 1.069 8 I CB 0.583 38.577 38.000 -0.010 0.000 1.300 8 I HN 0.050 nan 8.210 nan 0.000 0.518 9 K N 2.306 122.700 120.400 -0.009 0.000 2.098 9 K HA 0.816 5.136 4.320 -0.000 0.000 0.261 9 K C -1.326 175.263 176.600 -0.018 0.000 0.987 9 K CA -0.210 56.071 56.287 -0.010 0.000 0.916 9 K CB 0.839 33.330 32.500 -0.014 0.000 1.039 9 K HN 0.540 nan 8.250 nan 0.000 0.455 10 L N 0.544 121.756 121.223 -0.018 0.000 2.493 10 L HA 0.322 4.661 4.340 -0.000 0.000 0.265 10 L C -1.047 175.807 176.870 -0.026 0.000 0.954 10 L CA -0.843 53.981 54.840 -0.027 0.000 0.844 10 L CB 1.955 43.997 42.059 -0.028 0.000 1.302 10 L HN 0.243 nan 8.230 nan 0.000 0.405 11 V N 1.229 121.115 119.914 -0.047 0.000 2.364 11 V HA 0.161 4.281 4.120 -0.000 0.000 0.252 11 V C 0.791 176.882 176.094 -0.006 0.000 1.075 11 V CA 0.002 62.268 62.300 -0.057 0.000 1.033 11 V CB 0.612 32.347 31.823 -0.147 0.000 1.116 11 V HN 0.793 nan 8.190 nan 0.000 0.488 12 S N 4.389 120.123 115.700 0.058 0.000 2.473 12 S HA 0.343 4.813 4.470 -0.000 0.000 0.312 12 S C 0.517 175.291 174.600 0.290 0.000 1.087 12 S CA -0.474 57.806 58.200 0.134 0.000 1.077 12 S CB 0.104 63.380 63.200 0.128 0.000 1.065 12 S HN 0.975 nan 8.310 nan 0.000 0.510 13 S N 4.392 120.264 115.700 0.286 0.000 2.646 13 S HA 0.795 5.264 4.470 -0.000 0.000 0.276 13 S C 0.373 175.238 174.600 0.441 0.000 1.222 13 S CA -0.675 57.743 58.200 0.363 0.000 1.014 13 S CB 1.301 64.686 63.200 0.310 0.000 0.991 13 S HN 0.911 nan 8.310 nan 0.000 0.533 14 A N 1.391 124.414 122.820 0.338 0.000 2.425 14 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 14 A C 1.463 179.194 177.584 0.245 0.000 1.077 14 A CA -0.096 52.080 52.037 0.231 0.000 0.781 14 A CB -0.707 18.361 19.000 0.113 0.000 1.020 14 A HN 1.343 nan 8.150 nan 0.000 0.494 15 G N -0.298 108.635 108.800 0.221 0.000 2.448 15 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 15 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 15 G C 1.120 176.090 174.900 0.117 0.000 1.135 15 G CA 1.807 47.008 45.100 0.168 0.000 0.784 15 G HN 0.978 nan 8.290 nan 0.000 0.543 16 T N -2.628 111.980 114.554 0.090 0.000 3.311 16 T HA 0.223 4.573 4.350 -0.000 0.000 0.239 16 T C 2.401 177.122 174.700 0.034 0.000 0.976 16 T CA 0.923 63.052 62.100 0.048 0.000 1.283 16 T CB -0.599 68.276 68.868 0.012 0.000 1.113 16 T HN 0.124 nan 8.240 nan 0.000 0.392 17 G N 1.022 109.835 108.800 0.022 0.000 2.601 17 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 17 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 17 G C 0.770 175.756 174.900 0.143 0.000 1.132 17 G CA 1.176 46.282 45.100 0.009 0.000 0.761 17 G HN 0.770 nan 8.290 nan 0.000 0.550 18 H N -2.694 116.435 119.070 0.098 0.000 4.724 18 H HA -0.217 4.339 4.556 -0.000 0.000 0.121 18 H C 0.638 176.046 175.328 0.133 0.000 0.690 18 H CA 1.004 57.123 56.048 0.118 0.000 1.226 18 H CB -1.747 28.060 29.762 0.076 0.000 0.763 18 H HN 0.539 nan 8.280 nan 0.000 0.515 19 F N 2.257 122.223 119.950 0.028 0.000 2.443 19 F HA 0.410 4.937 4.527 -0.000 0.000 0.353 19 F C 0.381 176.182 175.800 0.002 0.000 1.101 19 F CA -0.603 57.311 58.000 -0.143 0.000 1.226 19 F CB 0.311 39.245 39.000 -0.111 0.000 1.140 19 F HN 0.038 nan 8.300 nan 0.000 0.557 20 Y N 2.541 122.595 120.300 -0.411 0.000 2.524 20 Y HA 0.795 5.345 4.550 -0.000 0.000 0.344 20 Y C -0.145 175.421 175.900 -0.556 0.000 1.012 20 Y CA -1.001 56.899 58.100 -0.333 0.000 1.068 20 Y CB 1.462 39.827 38.460 -0.158 0.000 1.249 20 Y HN 0.730 nan 8.280 nan 0.000 0.468 21 T N -0.377 114.178 114.554 0.002 0.000 2.658 21 T HA 0.635 4.985 4.350 -0.000 0.000 0.306 21 T C -1.521 173.218 174.700 0.066 0.000 1.544 21 T CA 0.073 62.168 62.100 -0.009 0.000 0.991 21 T CB 1.537 70.418 68.868 0.022 0.000 1.774 21 T HN 1.190 nan 8.240 nan 0.000 0.479 22 T N -0.749 113.844 114.554 0.065 0.000 2.774 22 T HA 0.531 4.881 4.350 -0.000 0.000 0.325 22 T C -0.310 174.422 174.700 0.053 0.000 1.753 22 T CA 0.696 62.829 62.100 0.055 0.000 1.024 22 T CB 1.173 70.054 68.868 0.022 0.000 1.628 22 T HN 0.899 nan 8.240 nan 0.000 0.497 23 T N 1.073 115.655 114.554 0.046 0.000 3.525 23 T HA 0.437 4.787 4.350 -0.000 0.000 0.286 23 T C -0.652 174.063 174.700 0.025 0.000 0.944 23 T CA 0.251 62.373 62.100 0.037 0.000 1.063 23 T CB 0.051 68.947 68.868 0.047 0.000 1.179 23 T HN 0.643 nan 8.240 nan 0.000 0.493 24 K N 0.856 121.270 120.400 0.023 0.000 2.569 24 K HA 0.525 4.845 4.320 -0.000 0.000 0.259 24 K C -1.943 174.660 176.600 0.006 0.000 0.932 24 K CA -0.648 55.647 56.287 0.013 0.000 0.833 24 K CB 1.724 34.234 32.500 0.016 0.000 1.340 24 K HN 0.209 nan 8.250 nan 0.000 0.429 25 N N 1.607 120.306 118.700 -0.002 0.000 3.243 25 N HA 0.486 5.226 4.740 -0.000 0.000 0.280 25 N C -1.966 173.540 175.510 -0.007 0.000 1.545 25 N CA -0.559 52.487 53.050 -0.007 0.000 0.854 25 N CB 2.060 40.538 38.487 -0.015 0.000 1.612 25 N HN 0.498 nan 8.380 nan 0.000 0.577 26 K N 0.953 121.347 120.400 -0.009 0.000 2.581 26 K HA 0.247 4.567 4.320 -0.000 0.000 0.249 26 K C 0.513 177.107 176.600 -0.010 0.000 0.966 26 K CA -0.377 55.906 56.287 -0.008 0.000 0.811 26 K CB 1.674 34.171 32.500 -0.005 0.000 1.223 26 K HN 0.578 nan 8.250 nan 0.000 0.438 27 R N 1.180 121.673 120.500 -0.011 0.000 2.355 27 R HA -0.114 4.226 4.340 -0.000 0.000 0.219 27 R C 0.827 177.121 176.300 -0.010 0.000 1.107 27 R CA 2.069 58.163 56.100 -0.011 0.000 1.021 27 R CB -0.565 29.729 30.300 -0.011 0.000 0.852 27 R HN 0.554 nan 8.270 nan 0.000 0.475 28 T N -2.638 111.912 114.554 -0.008 0.000 2.995 28 T HA 0.046 4.396 4.350 -0.000 0.000 0.269 28 T C 0.730 175.426 174.700 -0.007 0.000 1.091 28 T CA 0.661 62.757 62.100 -0.007 0.000 1.128 28 T CB 0.123 68.988 68.868 -0.005 0.000 0.891 28 T HN 0.230 nan 8.240 nan 0.000 0.492 29 K N 0.838 121.234 120.400 -0.008 0.000 2.433 29 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 29 K C -3.001 173.592 176.600 -0.011 0.000 1.015 29 K CA -2.507 53.775 56.287 -0.008 0.000 0.860 29 K CB 1.635 34.131 32.500 -0.007 0.000 1.359 29 K HN -0.079 nan 8.250 nan 0.000 0.452 30 P HA 0.071 nan 4.420 nan 0.000 0.269 30 P C -0.491 176.799 177.300 -0.017 0.000 1.215 30 P CA 0.154 63.246 63.100 -0.013 0.000 0.780 30 P CB 0.529 32.221 31.700 -0.012 0.000 0.898 31 E N 0.314 120.503 120.200 -0.019 0.000 2.514 31 E HA 0.036 4.386 4.350 -0.000 0.000 0.215 31 E C 0.421 177.004 176.600 -0.028 0.000 0.946 31 E CA -0.013 56.373 56.400 -0.023 0.000 1.038 31 E CB 0.199 29.886 29.700 -0.022 0.000 1.069 31 E HN 0.448 nan 8.360 nan 0.000 0.503 32 K N 0.966 121.350 120.400 -0.025 0.000 2.668 32 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 32 K C 1.060 177.640 176.600 -0.034 0.000 1.016 32 K CA 0.379 56.650 56.287 -0.028 0.000 1.131 32 K CB 0.168 32.655 32.500 -0.022 0.000 0.891 32 K HN 0.107 nan 8.250 nan 0.000 0.499 33 L N 0.522 121.721 121.223 -0.040 0.000 2.966 33 L HA 0.111 4.451 4.340 -0.000 0.000 0.262 33 L C -0.097 176.739 176.870 -0.056 0.000 1.165 33 L CA -0.091 54.724 54.840 -0.041 0.000 0.978 33 L CB 0.523 42.563 42.059 -0.032 0.000 1.337 33 L HN 0.218 nan 8.230 nan 0.000 0.563 34 E N 1.202 121.358 120.200 -0.073 0.000 2.234 34 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 34 E C -1.107 175.409 176.600 -0.139 0.000 0.877 34 E CA -0.829 55.507 56.400 -0.106 0.000 0.758 34 E CB 2.378 32.010 29.700 -0.114 0.000 1.170 34 E HN -0.009 nan 8.360 nan 0.000 0.415 35 L N -0.132 120.994 121.223 -0.162 0.000 2.251 35 L HA 0.758 5.097 4.340 -0.000 0.000 0.244 35 L C -0.742 175.960 176.870 -0.281 0.000 1.095 35 L CA -1.035 53.666 54.840 -0.230 0.000 0.910 35 L CB 0.695 42.660 42.059 -0.157 0.000 1.516 35 L HN 0.500 nan 8.230 nan 0.000 0.429 36 K N -1.222 118.974 120.400 -0.341 0.000 2.250 36 K HA 0.542 4.862 4.320 -0.000 0.000 0.261 36 K C -0.393 176.051 176.600 -0.259 0.000 1.047 36 K CA -0.380 55.617 56.287 -0.483 0.000 0.884 36 K CB 1.341 33.227 32.500 -1.024 0.000 1.476 36 K HN 0.657 nan 8.250 nan 0.000 0.445 37 K N 0.206 120.448 120.400 -0.264 0.000 2.374 37 K HA 0.282 4.602 4.320 -0.000 0.000 0.196 37 K C -0.240 176.495 176.600 0.224 0.000 1.023 37 K CA 0.001 56.320 56.287 0.053 0.000 1.103 37 K CB 0.020 32.601 32.500 0.135 0.000 0.848 37 K HN 0.204 nan 8.250 nan 0.000 0.528 38 F N 1.441 121.463 119.950 0.119 0.000 2.390 38 F HA 0.191 4.718 4.527 -0.000 0.000 0.307 38 F C 0.353 175.991 175.800 -0.271 0.000 1.227 38 F CA -1.109 56.788 58.000 -0.173 0.000 1.179 38 F CB 0.503 39.433 39.000 -0.118 0.000 1.280 38 F HN 0.001 nan 8.300 nan 0.000 0.548 39 D N 0.779 121.096 120.400 -0.138 0.000 2.386 39 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 39 D C -1.962 174.227 176.300 -0.186 0.000 1.336 39 D CA -1.823 52.107 54.000 -0.117 0.000 0.976 39 D CB 1.463 42.321 40.800 0.095 0.000 1.257 39 D HN 0.030 nan 8.370 nan 0.000 0.570 40 P HA 0.014 nan 4.420 nan 0.000 0.245 40 P C 1.026 178.079 177.300 -0.413 0.000 1.212 40 P CA 0.065 62.925 63.100 -0.400 0.000 0.774 40 P CB 0.677 32.011 31.700 -0.610 0.000 0.999 41 V N -0.389 119.373 119.914 -0.253 0.000 3.306 41 V HA -0.084 4.036 4.120 -0.000 0.000 0.264 41 V C 2.156 178.184 176.094 -0.109 0.000 1.149 41 V CA 0.829 63.028 62.300 -0.169 0.000 1.143 41 V CB -0.546 31.208 31.823 -0.115 0.000 0.767 41 V HN -0.062 nan 8.190 nan 0.000 0.476 42 V N -0.118 119.749 119.914 -0.079 0.000 1.645 42 V HA -0.490 3.629 4.120 -0.000 0.000 0.045 42 V C 2.305 178.411 176.094 0.020 0.000 0.716 42 V CA 2.602 64.899 62.300 -0.006 0.000 1.625 42 V CB -0.932 30.866 31.823 -0.040 0.000 1.729 42 V HN 0.676 nan 8.190 nan 0.000 0.794 43 R N -0.265 120.231 120.500 -0.007 0.000 2.081 43 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 43 R C 1.062 177.343 176.300 -0.032 0.000 1.131 43 R CA 2.045 58.131 56.100 -0.023 0.000 0.960 43 R CB 0.126 30.409 30.300 -0.027 0.000 0.856 43 R HN 0.610 nan 8.270 nan 0.000 0.436 44 Q N 0.038 119.842 119.800 0.007 0.000 2.605 44 Q HA 0.086 4.425 4.340 -0.000 0.000 0.228 44 Q C -2.049 174.014 176.000 0.106 0.000 0.805 44 Q CA -0.163 55.635 55.803 -0.007 0.000 0.894 44 Q CB 0.401 29.138 28.738 -0.002 0.000 1.469 44 Q HN 0.403 nan 8.270 nan 0.000 0.445 45 H N 2.761 121.854 119.070 0.039 0.000 3.145 45 H HA 0.266 4.822 4.556 -0.000 0.000 0.263 45 H C 0.377 175.755 175.328 0.083 0.000 1.057 45 H CA 0.129 56.231 56.048 0.089 0.000 1.477 45 H CB 1.232 31.077 29.762 0.138 0.000 1.529 45 H HN 0.465 nan 8.280 nan 0.000 0.508 46 V N 4.817 124.851 119.914 0.199 0.000 3.629 46 V HA 0.173 4.293 4.120 -0.000 0.000 0.194 46 V C -0.542 175.616 176.094 0.108 0.000 1.343 46 V CA 0.285 62.659 62.300 0.124 0.000 1.292 46 V CB 0.918 32.792 31.823 0.086 0.000 1.287 46 V HN 0.580 nan 8.190 nan 0.000 0.554 47 I N -0.691 119.949 120.570 0.116 0.000 2.571 47 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 47 I C -1.242 174.992 176.117 0.196 0.000 1.115 47 I CA -0.718 60.651 61.300 0.115 0.000 1.045 47 I CB 1.962 40.012 38.000 0.084 0.000 1.238 47 I HN 0.348 nan 8.210 nan 0.000 0.424 48 Y N 6.424 126.722 120.300 -0.005 0.000 2.325 48 Y HA 0.272 4.822 4.550 -0.000 0.000 0.336 48 Y C 0.597 176.483 175.900 -0.023 0.000 1.130 48 Y CA -0.953 57.149 58.100 0.002 0.000 1.264 48 Y CB 1.524 39.988 38.460 0.007 0.000 1.128 48 Y HN 0.833 nan 8.280 nan 0.000 0.469 49 K N 2.481 122.893 120.400 0.019 0.000 2.585 49 K HA -0.058 4.262 4.320 -0.000 0.000 0.194 49 K C 0.167 176.634 176.600 -0.223 0.000 1.037 49 K CA 0.930 57.162 56.287 -0.092 0.000 0.964 49 K CB 0.110 32.607 32.500 -0.004 0.000 0.787 49 K HN 0.561 nan 8.250 nan 0.000 0.488 50 E N -0.516 119.389 120.200 -0.491 0.000 8.287 50 E HA -0.295 4.055 4.350 -0.000 0.000 0.160 50 E C 0.693 177.189 176.600 -0.174 0.000 1.466 50 E CA 1.124 57.266 56.400 -0.430 0.000 2.559 50 E CB -0.822 28.679 29.700 -0.332 0.000 1.453 50 E HN 0.429 nan 8.360 nan 0.000 0.419 51 A N 0.579 123.331 122.820 -0.115 0.000 2.259 51 A HA -0.153 4.166 4.320 -0.000 0.000 0.212 51 A C 1.462 179.014 177.584 -0.054 0.000 1.178 51 A CA 2.064 54.068 52.037 -0.056 0.000 0.734 51 A CB -0.134 18.839 19.000 -0.044 0.000 0.774 51 A HN 0.381 nan 8.150 nan 0.000 0.481 52 K N -2.251 118.108 120.400 -0.068 0.000 2.589 52 K HA 0.198 4.518 4.320 -0.000 0.000 0.218 52 K C 0.134 176.702 176.600 -0.054 0.000 1.468 52 K CA -0.119 56.132 56.287 -0.060 0.000 1.002 52 K CB 0.713 33.172 32.500 -0.068 0.000 1.200 52 K HN 0.195 nan 8.250 nan 0.000 0.614 53 I N 3.402 123.938 120.570 -0.057 0.000 5.115 53 I HA -0.358 3.812 4.170 -0.000 0.000 0.126 53 I C 0.080 176.168 176.117 -0.049 0.000 1.316 53 I CA 1.098 62.369 61.300 -0.047 0.000 2.641 53 I CB -1.196 36.789 38.000 -0.025 0.000 2.272 53 I HN 0.381 nan 8.210 nan 0.000 0.321 54 K N 0.000 120.361 120.400 -0.066 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 54 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543