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 3kc4_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.613 176.600 0.022 0.000 1.382 19 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 19 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 20 I N 1.064 121.598 120.570 -0.059 0.000 4.070 20 I HA 0.275 4.445 4.170 -0.000 0.000 0.328 20 I C -0.531 175.408 176.117 -0.297 0.000 1.298 20 I CA 0.692 61.956 61.300 -0.061 0.000 1.173 20 I CB 0.695 38.653 38.000 -0.071 0.000 1.051 20 I HN 0.143 nan 8.210 nan 0.000 0.409 21 D N -1.680 118.397 120.400 -0.537 0.000 2.552 21 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 21 D C -0.889 174.782 176.300 -1.048 0.000 1.139 21 D CA -0.071 53.301 54.000 -1.047 0.000 0.914 21 D CB 1.885 42.377 40.800 -0.514 0.000 1.461 21 D HN 0.024 nan 8.370 nan 0.000 0.462 22 Y N -1.349 118.935 120.300 -0.028 0.000 3.027 22 Y HA 0.130 4.680 4.550 0.000 0.000 0.315 22 Y C 0.730 176.615 175.900 -0.025 0.000 0.943 22 Y CA -0.463 57.619 58.100 -0.030 0.000 1.173 22 Y CB -0.288 38.153 38.460 -0.031 0.000 1.426 22 Y HN 0.212 nan 8.280 nan 0.000 0.574 23 K N 0.432 120.777 120.400 -0.091 0.000 2.537 23 K HA 0.412 4.732 4.320 -0.000 0.000 0.206 23 K C -1.095 175.466 176.600 -0.065 0.000 1.041 23 K CA 0.054 56.345 56.287 0.007 0.000 1.090 23 K CB 0.313 32.858 32.500 0.075 0.000 0.833 23 K HN 0.068 nan 8.250 nan 0.000 0.493 24 D N 1.405 121.736 120.400 -0.116 0.000 2.613 24 D HA 0.265 4.905 4.640 -0.000 0.000 0.312 24 D C 0.908 177.163 176.300 -0.076 0.000 1.202 24 D CA -0.363 53.579 54.000 -0.096 0.000 0.825 24 D CB 0.527 41.252 40.800 -0.125 0.000 1.113 24 D HN 0.019 nan 8.370 nan 0.000 0.502 25 I N 0.728 121.274 120.570 -0.040 0.000 2.145 25 I HA -0.358 3.812 4.170 -0.000 0.000 0.244 25 I C 2.547 178.651 176.117 -0.022 0.000 1.075 25 I CA 1.323 62.611 61.300 -0.020 0.000 1.332 25 I CB -0.327 37.670 38.000 -0.005 0.000 1.033 25 I HN 0.286 nan 8.210 nan 0.000 0.410 26 A N 1.124 123.930 122.820 -0.023 0.000 1.852 26 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 26 A C 2.394 179.965 177.584 -0.022 0.000 1.215 26 A CA 3.256 55.281 52.037 -0.020 0.000 0.641 26 A CB -1.514 17.472 19.000 -0.023 0.000 0.838 26 A HN 0.452 nan 8.150 nan 0.000 0.450 27 T N 0.873 115.407 114.554 -0.035 0.000 2.684 27 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 27 T C 1.743 176.431 174.700 -0.020 0.000 1.032 27 T CA 1.900 63.977 62.100 -0.037 0.000 1.155 27 T CB -0.732 68.100 68.868 -0.061 0.000 0.857 27 T HN 0.420 nan 8.240 nan 0.000 0.457 28 L N 0.517 121.728 121.223 -0.020 0.000 2.046 28 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 28 L C 2.556 179.436 176.870 0.016 0.000 1.077 28 L CA 1.415 56.252 54.840 -0.005 0.000 0.747 28 L CB -0.694 41.359 42.059 -0.010 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 K N 0.290 120.695 120.400 0.009 0.000 2.362 29 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 29 K C 1.530 178.150 176.600 0.034 0.000 1.045 29 K CA 1.135 57.431 56.287 0.016 0.000 0.936 29 K CB -0.336 32.168 32.500 0.006 0.000 0.747 29 K HN 0.404 nan 8.250 nan 0.000 0.467 30 N N 0.163 118.889 118.700 0.043 0.000 2.258 30 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 30 N C 1.576 177.143 175.510 0.095 0.000 1.029 30 N CA 0.821 53.895 53.050 0.039 0.000 0.857 30 N CB -0.606 37.880 38.487 -0.001 0.000 1.008 30 N HN 0.101 nan 8.380 nan 0.000 0.433 31 Y N 1.601 121.902 120.300 0.002 0.000 2.145 31 Y HA 0.054 4.604 4.550 0.000 0.000 0.286 31 Y C 1.198 177.107 175.900 0.016 0.000 1.145 31 Y CA 0.710 58.820 58.100 0.016 0.000 1.148 31 Y CB -0.097 38.382 38.460 0.032 0.000 0.981 31 Y HN 0.033 nan 8.280 nan 0.000 0.507 32 I N -4.466 116.216 120.570 0.187 0.000 3.322 32 I HA 0.392 4.562 4.170 -0.000 0.000 0.313 32 I C -0.196 175.958 176.117 0.061 0.000 1.129 32 I CA -1.090 60.265 61.300 0.091 0.000 0.963 32 I CB 1.599 39.619 38.000 0.033 0.000 1.273 32 I HN -0.388 nan 8.210 nan 0.000 0.473 33 T N 2.482 117.058 114.554 0.037 0.000 2.792 33 T HA 0.092 4.442 4.350 -0.000 0.000 0.286 33 T C -0.129 174.580 174.700 0.015 0.000 0.970 33 T CA 0.370 62.484 62.100 0.023 0.000 1.187 33 T CB -0.393 68.484 68.868 0.015 0.000 0.915 33 T HN 0.406 nan 8.240 nan 0.000 0.529 34 E N 1.586 121.794 120.200 0.013 0.000 2.222 34 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 34 E C -0.076 176.525 176.600 0.001 0.000 0.884 34 E CA -0.567 55.833 56.400 0.000 0.000 0.764 34 E CB 1.769 31.467 29.700 -0.004 0.000 1.169 34 E HN 0.640 nan 8.360 nan 0.000 0.413 35 S N 1.014 116.712 115.700 -0.003 0.000 2.631 35 S HA 0.288 4.758 4.470 -0.000 0.000 0.248 35 S C 0.946 175.547 174.600 0.002 0.000 0.949 35 S CA 0.139 58.340 58.200 0.003 0.000 1.470 35 S CB 0.601 63.806 63.200 0.008 0.000 1.248 35 S HN 0.709 nan 8.310 nan 0.000 0.662 36 G N 1.699 110.492 108.800 -0.011 0.000 2.273 36 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.162 36 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.162 36 G C -0.388 174.500 174.900 -0.021 0.000 1.006 36 G CA -0.045 45.047 45.100 -0.014 0.000 0.704 36 G HN 0.872 nan 8.290 nan 0.000 0.487 37 K N 0.181 120.570 120.400 -0.018 0.000 2.532 37 K HA 0.804 5.124 4.320 -0.000 0.000 0.265 37 K C -0.110 176.480 176.600 -0.016 0.000 0.948 37 K CA -1.149 55.128 56.287 -0.016 0.000 0.842 37 K CB 2.388 34.886 32.500 -0.004 0.000 1.392 37 K HN 0.509 nan 8.250 nan 0.000 0.436 38 I N -1.349 119.210 120.570 -0.018 0.000 3.100 38 I HA 0.811 4.981 4.170 -0.000 0.000 0.312 38 I C -0.274 175.838 176.117 -0.008 0.000 1.063 38 I CA -1.281 60.012 61.300 -0.012 0.000 1.031 38 I CB 1.882 39.873 38.000 -0.016 0.000 1.243 38 I HN 0.609 nan 8.210 nan 0.000 0.483 39 V N -1.753 118.158 119.914 -0.006 0.000 3.226 39 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 39 V C -2.958 173.130 176.094 -0.009 0.000 1.336 39 V CA -1.774 60.523 62.300 -0.004 0.000 1.066 39 V CB 0.865 32.689 31.823 0.000 0.000 1.087 39 V HN 0.708 nan 8.190 nan 0.000 0.451 40 P HA 0.345 nan 4.420 nan 0.000 0.274 40 P C 0.688 177.972 177.300 -0.026 0.000 1.231 40 P CA 0.188 63.278 63.100 -0.016 0.000 0.790 40 P CB 1.103 32.795 31.700 -0.014 0.000 0.951 41 S N 1.592 117.267 115.700 -0.042 0.000 2.496 41 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 41 S C 1.333 175.890 174.600 -0.071 0.000 0.996 41 S CA 0.207 58.361 58.200 -0.076 0.000 0.927 41 S CB -0.392 62.753 63.200 -0.092 0.000 0.774 41 S HN 0.342 nan 8.310 nan 0.000 0.524 42 R N 0.279 120.753 120.500 -0.044 0.000 2.276 42 R HA 0.326 4.666 4.340 -0.000 0.000 0.203 42 R C 1.442 177.726 176.300 -0.026 0.000 1.017 42 R CA 0.700 56.778 56.100 -0.036 0.000 1.010 42 R CB -0.279 30.007 30.300 -0.024 0.000 0.900 42 R HN 0.480 nan 8.270 nan 0.000 0.469 43 I N -0.281 120.276 120.570 -0.021 0.000 2.726 43 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 43 I C 2.261 178.379 176.117 0.000 0.000 1.082 43 I CA 0.965 62.261 61.300 -0.007 0.000 1.447 43 I CB -0.331 37.667 38.000 -0.003 0.000 1.250 43 I HN 0.122 nan 8.210 nan 0.000 0.453 44 T N -0.639 113.915 114.554 0.001 0.000 2.759 44 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 44 T C 1.645 176.354 174.700 0.016 0.000 1.042 44 T CA 1.129 63.245 62.100 0.027 0.000 1.140 44 T CB -0.690 68.200 68.868 0.036 0.000 0.864 44 T HN 0.619 nan 8.240 nan 0.000 0.455 45 G N 1.002 109.783 108.800 -0.033 0.000 2.132 45 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 45 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 45 G C 0.115 174.959 174.900 -0.094 0.000 0.989 45 G CA 0.021 45.097 45.100 -0.041 0.000 0.676 45 G HN 0.745 nan 8.290 nan 0.000 0.522 46 T N 1.835 116.262 114.554 -0.211 0.000 2.928 46 T HA 0.325 4.675 4.350 -0.000 0.000 0.305 46 T C 1.130 175.668 174.700 -0.271 0.000 1.035 46 T CA 0.015 61.835 62.100 -0.466 0.000 1.145 46 T CB 0.468 68.899 68.868 -0.729 0.000 0.963 46 T HN 0.471 nan 8.240 nan 0.000 0.545 47 R N 2.376 122.708 120.500 -0.279 0.000 2.522 47 R HA 0.247 4.587 4.340 -0.000 0.000 0.284 47 R C 1.583 177.775 176.300 -0.180 0.000 1.032 47 R CA -0.171 55.746 56.100 -0.305 0.000 1.049 47 R CB 0.180 30.059 30.300 -0.700 0.000 0.956 47 R HN 0.773 nan 8.270 nan 0.000 0.422 48 A N 4.234 126.973 122.820 -0.135 0.000 1.869 48 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 48 A C 2.102 179.669 177.584 -0.028 0.000 1.203 48 A CA 1.840 53.835 52.037 -0.069 0.000 0.638 48 A CB -0.443 18.521 19.000 -0.059 0.000 0.831 48 A HN 0.852 nan 8.150 nan 0.000 0.450 49 K N -1.783 118.596 120.400 -0.034 0.000 2.044 49 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 49 K C 1.948 178.628 176.600 0.134 0.000 1.049 49 K CA 2.031 58.337 56.287 0.032 0.000 0.927 49 K CB -0.409 32.109 32.500 0.030 0.000 0.713 49 K HN 0.522 nan 8.250 nan 0.000 0.443 50 Y N 1.157 121.441 120.300 -0.027 0.000 2.069 50 Y HA -0.303 4.247 4.550 -0.000 0.000 0.278 50 Y C 2.656 178.534 175.900 -0.036 0.000 1.175 50 Y CA 1.720 59.803 58.100 -0.028 0.000 1.134 50 Y CB -1.295 37.136 38.460 -0.049 0.000 0.965 50 Y HN 0.297 nan 8.280 nan 0.000 0.498 51 Q N 0.756 120.629 119.800 0.122 0.000 2.077 51 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 51 Q C 2.177 178.198 176.000 0.036 0.000 0.989 51 Q CA 2.075 57.903 55.803 0.041 0.000 0.853 51 Q CB -0.219 28.518 28.738 -0.001 0.000 0.907 51 Q HN 0.354 nan 8.270 nan 0.000 0.418 52 R N -0.030 120.494 120.500 0.040 0.000 2.103 52 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 52 R C 2.519 178.840 176.300 0.035 0.000 1.132 52 R CA 2.214 58.332 56.100 0.031 0.000 0.925 52 R CB -0.608 29.710 30.300 0.030 0.000 0.842 52 R HN 0.472 nan 8.270 nan 0.000 0.430 53 Q N 0.201 120.030 119.800 0.049 0.000 2.112 53 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 53 Q C 2.210 178.230 176.000 0.033 0.000 0.987 53 Q CA 1.510 57.339 55.803 0.043 0.000 0.858 53 Q CB -0.295 28.476 28.738 0.055 0.000 0.905 53 Q HN 0.341 nan 8.270 nan 0.000 0.420 54 L N 0.011 121.250 121.223 0.028 0.000 2.044 54 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 54 L C 2.572 179.453 176.870 0.018 0.000 1.075 54 L CA 0.842 55.691 54.840 0.014 0.000 0.747 54 L CB -0.653 41.409 42.059 0.006 0.000 0.903 54 L HN 0.233 nan 8.230 nan 0.000 0.435 55 A N 0.394 123.223 122.820 0.015 0.000 1.873 55 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 55 A C 2.327 179.917 177.584 0.010 0.000 1.193 55 A CA 2.314 54.356 52.037 0.007 0.000 0.629 55 A CB -0.704 18.300 19.000 0.007 0.000 0.826 55 A HN 0.357 nan 8.150 nan 0.000 0.447 56 R N -0.322 120.189 120.500 0.018 0.000 2.112 56 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 56 R C 2.267 178.580 176.300 0.022 0.000 1.137 56 R CA 2.219 58.331 56.100 0.021 0.000 0.944 56 R CB -0.635 29.678 30.300 0.021 0.000 0.857 56 R HN 0.452 nan 8.270 nan 0.000 0.435 57 A N 0.601 123.447 122.820 0.043 0.000 1.858 57 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 57 A C 2.236 179.871 177.584 0.085 0.000 1.190 57 A CA 1.761 53.853 52.037 0.092 0.000 0.617 57 A CB -0.704 18.394 19.000 0.163 0.000 0.827 57 A HN 0.409 nan 8.150 nan 0.000 0.443 58 I N -0.232 120.368 120.570 0.050 0.000 2.074 58 I HA -0.412 3.758 4.170 -0.000 0.000 0.238 58 I C 2.564 178.659 176.117 -0.036 0.000 1.037 58 I CA 2.282 63.587 61.300 0.009 0.000 1.301 58 I CB -0.390 37.604 38.000 -0.010 0.000 1.016 58 I HN 0.316 nan 8.210 nan 0.000 0.400 59 K N 0.206 120.580 120.400 -0.044 0.000 2.063 59 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 59 K C 2.241 178.798 176.600 -0.072 0.000 1.048 59 K CA 1.448 57.683 56.287 -0.087 0.000 0.928 59 K CB -0.234 32.250 32.500 -0.027 0.000 0.713 59 K HN 0.298 nan 8.250 nan 0.000 0.442 60 R N 0.456 120.951 120.500 -0.008 0.000 2.094 60 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 60 R C 2.435 178.704 176.300 -0.052 0.000 1.137 60 R CA 1.563 57.656 56.100 -0.011 0.000 0.943 60 R CB -0.578 29.677 30.300 -0.075 0.000 0.850 60 R HN 0.222 nan 8.270 nan 0.000 0.433 61 A N 1.457 124.249 122.820 -0.046 0.000 1.948 61 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 61 A C 2.105 179.600 177.584 -0.148 0.000 1.177 61 A CA 1.608 53.624 52.037 -0.035 0.000 0.636 61 A CB -0.459 18.558 19.000 0.028 0.000 0.815 61 A HN 0.303 nan 8.150 nan 0.000 0.449 62 R N -2.095 118.234 120.500 -0.285 0.000 2.073 62 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 62 R C 0.980 176.760 176.300 -0.868 0.000 1.134 62 R CA 1.480 57.203 56.100 -0.627 0.000 0.952 62 R CB -0.450 29.381 30.300 -0.782 0.000 0.850 62 R HN 0.546 nan 8.270 nan 0.000 0.433 63 Y N 0.670 120.696 120.300 -0.457 0.000 2.506 63 Y HA 0.132 4.682 4.550 -0.000 0.000 0.333 63 Y C 0.997 176.844 175.900 -0.089 0.000 1.177 63 Y CA 0.282 58.253 58.100 -0.214 0.000 1.292 63 Y CB 0.026 38.439 38.460 -0.078 0.000 1.124 63 Y HN 0.019 nan 8.280 nan 0.000 0.507 64 L N -1.565 119.660 121.223 0.004 0.000 3.069 64 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 64 L C 0.657 177.570 176.870 0.070 0.000 1.201 64 L CA -0.045 54.822 54.840 0.045 0.000 1.015 64 L CB 0.168 42.231 42.059 0.007 0.000 1.371 64 L HN -0.069 nan 8.230 nan 0.000 0.574 65 S N 1.049 116.804 115.700 0.092 0.000 3.706 65 S HA -0.165 4.305 4.470 -0.000 0.000 0.363 65 S C 0.508 175.170 174.600 0.103 0.000 0.999 65 S CA 0.636 58.966 58.200 0.216 0.000 1.143 65 S CB -1.249 62.117 63.200 0.277 0.000 0.902 65 S HN 0.440 nan 8.310 nan 0.000 0.476 66 L N -1.209 120.008 121.223 -0.009 0.000 3.664 66 L HA 0.449 4.789 4.340 -0.000 0.000 0.341 66 L C -0.538 176.307 176.870 -0.040 0.000 1.247 66 L CA -0.018 54.824 54.840 0.004 0.000 1.133 66 L CB 0.805 42.873 42.059 0.015 0.000 1.498 66 L HN 0.360 nan 8.230 nan 0.000 0.628 67 L N 0.149 121.293 121.223 -0.131 0.000 2.482 67 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 67 L C -2.695 174.053 176.870 -0.203 0.000 0.957 67 L CA -1.375 53.383 54.840 -0.136 0.000 0.836 67 L CB 2.107 44.080 42.059 -0.144 0.000 1.324 67 L HN -0.285 nan 8.230 nan 0.000 0.406 68 P HA 0.071 nan 4.420 nan 0.000 0.260 68 P C -0.418 176.792 177.300 -0.149 0.000 1.185 68 P CA 0.439 63.531 63.100 -0.013 0.000 0.763 68 P CB 0.172 31.894 31.700 0.037 0.000 0.776 69 Y N 1.350 121.349 120.300 -0.502 0.000 2.220 69 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 69 Y C 1.718 177.445 175.900 -0.288 0.000 1.129 69 Y CA 1.183 58.941 58.100 -0.569 0.000 1.161 69 Y CB -0.697 37.174 38.460 -0.981 0.000 0.997 69 Y HN 0.272 nan 8.280 nan 0.000 0.522 70 T N -3.900 110.709 114.554 0.092 0.000 2.831 70 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 70 T C -0.341 174.482 174.700 0.206 0.000 1.070 70 T CA -0.745 61.454 62.100 0.165 0.000 1.010 70 T CB 1.648 70.639 68.868 0.206 0.000 1.264 70 T HN -0.163 nan 8.240 nan 0.000 0.532 71 D N -0.810 119.668 120.400 0.130 0.000 2.340 71 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 71 D C 1.920 178.280 176.300 0.099 0.000 1.039 71 D CA 0.020 54.082 54.000 0.104 0.000 0.866 71 D CB 0.062 40.897 40.800 0.058 0.000 0.913 71 D HN 0.405 nan 8.370 nan 0.000 0.523 72 R N -0.113 120.455 120.500 0.114 0.000 2.096 72 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 72 R C 0.472 176.756 176.300 -0.028 0.000 1.127 72 R CA 0.827 56.944 56.100 0.029 0.000 0.968 72 R CB -0.380 29.917 30.300 -0.005 0.000 0.861 72 R HN 0.350 nan 8.270 nan 0.000 0.440 73 H N 0.000 119.091 119.070 0.036 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.090 56.048 0.070 0.000 1.023 73 H CB 0.000 29.874 29.762 0.187 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496