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 1bdt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 2 K N 3.619 123.983 120.400 -0.061 0.000 2.412 2 K HA 0.596 4.916 4.320 0.000 0.000 0.281 2 K C 0.953 177.527 176.600 -0.044 0.000 1.027 2 K CA 1.513 57.775 56.287 -0.043 0.000 0.989 2 K CB 0.615 33.096 32.500 -0.031 0.000 0.935 2 K HN 0.963 nan 8.250 nan 0.000 0.475 3 G N 4.107 112.886 108.800 -0.034 0.000 2.162 3 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 3 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 3 G C 0.552 175.432 174.900 -0.033 0.000 0.976 3 G CA 0.814 45.897 45.100 -0.029 0.000 0.655 3 G HN 0.869 nan 8.290 nan 0.000 0.533 4 M N 0.963 120.536 119.600 -0.044 0.000 2.149 4 M HA -0.014 4.466 4.480 0.000 0.000 0.261 4 M C 2.429 178.711 176.300 -0.029 0.000 1.064 4 M CA 3.083 58.355 55.300 -0.047 0.000 1.102 4 M CB -0.890 31.674 32.600 -0.060 0.000 1.369 4 M HN 0.754 nan 8.290 nan 0.000 0.408 5 S N -0.285 115.400 115.700 -0.024 0.000 2.440 5 S HA -0.082 4.388 4.470 0.000 0.000 0.238 5 S C 1.762 176.355 174.600 -0.011 0.000 1.010 5 S CA 1.136 59.325 58.200 -0.017 0.000 0.972 5 S CB -0.588 62.603 63.200 -0.016 0.000 0.774 5 S HN 0.634 nan 8.310 nan 0.000 0.501 6 K N 0.127 120.520 120.400 -0.011 0.000 2.353 6 K HA 0.366 4.687 4.320 0.000 0.000 0.195 6 K C 0.439 177.038 176.600 -0.002 0.000 1.031 6 K CA -0.043 56.240 56.287 -0.006 0.000 1.079 6 K CB 0.048 32.544 32.500 -0.007 0.000 0.857 6 K HN 0.486 nan 8.250 nan 0.000 0.535 7 M N 1.935 121.532 119.600 -0.004 0.000 2.198 7 M HA 0.117 4.598 4.480 0.000 0.000 0.315 7 M C -2.009 174.302 176.300 0.018 0.000 1.134 7 M CA -1.496 53.806 55.300 0.004 0.000 1.171 7 M CB -0.319 32.278 32.600 -0.005 0.000 1.413 7 M HN -0.226 nan 8.290 nan 0.000 0.467 8 P HA 0.088 nan 4.420 nan 0.000 0.268 8 P C -1.246 176.093 177.300 0.065 0.000 1.204 8 P CA 0.115 63.242 63.100 0.045 0.000 0.768 8 P CB 0.397 32.126 31.700 0.048 0.000 0.842 9 Q N 1.216 121.060 119.800 0.074 0.000 2.166 9 Q HA 0.742 5.082 4.340 0.000 0.000 0.226 9 Q C -0.971 175.150 176.000 0.202 0.000 0.989 9 Q CA -0.493 55.367 55.803 0.094 0.000 0.966 9 Q CB 1.156 29.920 28.738 0.043 0.000 1.173 9 Q HN 0.388 nan 8.270 nan 0.000 0.509 10 F N 0.379 120.315 119.950 -0.023 0.000 2.684 10 F HA 0.223 4.750 4.527 0.000 0.000 0.329 10 F C -2.009 173.752 175.800 -0.065 0.000 1.094 10 F CA -0.822 57.161 58.000 -0.029 0.000 1.116 10 F CB 1.129 40.121 39.000 -0.013 0.000 1.366 10 F HN 0.409 nan 8.300 nan 0.000 0.567 11 N N 5.436 123.755 118.700 -0.635 0.000 2.434 11 N HA 0.481 5.222 4.740 0.000 0.000 0.272 11 N C -1.057 174.095 175.510 -0.598 0.000 1.040 11 N CA -0.392 52.373 53.050 -0.474 0.000 0.956 11 N CB 1.556 39.837 38.487 -0.342 0.000 1.108 11 N HN 0.393 nan 8.380 nan 0.000 0.481 12 L N 2.054 123.023 121.223 -0.423 0.000 2.375 12 L HA 0.382 4.722 4.340 0.000 0.000 0.271 12 L C 0.794 177.440 176.870 -0.373 0.000 1.107 12 L CA 0.121 54.650 54.840 -0.518 0.000 0.806 12 L CB 0.377 41.833 42.059 -1.005 0.000 1.146 12 L HN 0.364 nan 8.230 nan 0.000 0.447 13 R N 2.426 122.808 120.500 -0.197 0.000 2.513 13 R HA 0.267 4.607 4.340 0.000 0.000 0.283 13 R C -1.499 174.980 176.300 0.298 0.000 1.535 13 R CA -0.489 55.617 56.100 0.009 0.000 1.315 13 R CB 0.883 31.194 30.300 0.019 0.000 1.163 13 R HN 0.415 nan 8.270 nan 0.000 0.573 14 W N 1.470 122.773 121.300 0.005 0.000 2.736 14 W HA 0.456 5.117 4.660 0.000 0.000 0.355 14 W C -1.999 174.523 176.519 0.005 0.000 1.102 14 W CA -2.885 54.467 57.345 0.012 0.000 1.164 14 W CB -0.258 29.213 29.460 0.018 0.000 1.422 14 W HN 0.199 nan 8.180 nan 0.000 0.572 15 P HA 0.163 nan 4.420 nan 0.000 0.268 15 P C 1.085 178.457 177.300 0.119 0.000 1.204 15 P CA 0.028 63.198 63.100 0.116 0.000 0.768 15 P CB 0.827 32.561 31.700 0.056 0.000 0.842 16 R N 1.627 122.175 120.500 0.081 0.000 2.119 16 R HA -0.226 4.115 4.340 0.000 0.000 0.246 16 R C 1.756 178.095 176.300 0.065 0.000 1.146 16 R CA 1.773 57.913 56.100 0.067 0.000 0.962 16 R CB -0.126 30.200 30.300 0.043 0.000 0.863 16 R HN 0.630 nan 8.270 nan 0.000 0.442 17 E N -0.446 119.785 120.200 0.052 0.000 2.051 17 E HA -0.181 4.169 4.350 0.000 0.000 0.192 17 E C 2.007 178.639 176.600 0.052 0.000 0.991 17 E CA 1.614 58.039 56.400 0.041 0.000 0.799 17 E CB 0.008 29.722 29.700 0.024 0.000 0.748 17 E HN 0.152 nan 8.360 nan 0.000 0.449 18 V N 1.323 121.276 119.914 0.064 0.000 2.343 18 V HA -0.243 3.877 4.120 0.000 0.000 0.247 18 V C 2.313 178.497 176.094 0.151 0.000 1.051 18 V CA 1.240 63.585 62.300 0.075 0.000 1.036 18 V CB -0.393 31.454 31.823 0.041 0.000 0.654 18 V HN 0.205 nan 8.190 nan 0.000 0.451 19 L N 0.181 121.514 121.223 0.184 0.000 2.093 19 L HA -0.127 4.213 4.340 0.000 0.000 0.208 19 L C 2.064 178.996 176.870 0.103 0.000 1.085 19 L CA 1.873 56.819 54.840 0.176 0.000 0.755 19 L CB -0.856 41.286 42.059 0.137 0.000 0.904 19 L HN 0.316 nan 8.230 nan 0.000 0.435 20 D N -0.999 119.447 120.400 0.076 0.000 2.178 20 D HA -0.171 4.469 4.640 0.000 0.000 0.202 20 D C 2.279 178.608 176.300 0.048 0.000 0.974 20 D CA 0.937 54.968 54.000 0.051 0.000 0.841 20 D CB -0.022 40.801 40.800 0.038 0.000 0.953 20 D HN 0.326 nan 8.370 nan 0.000 0.478 21 L N 0.501 121.756 121.223 0.053 0.000 2.005 21 L HA -0.153 4.187 4.340 0.000 0.000 0.207 21 L C 2.277 179.179 176.870 0.054 0.000 1.072 21 L CA 0.875 55.741 54.840 0.043 0.000 0.744 21 L CB -0.118 41.962 42.059 0.035 0.000 0.895 21 L HN -0.127 nan 8.230 nan 0.000 0.433 22 V N 0.236 120.199 119.914 0.082 0.000 2.332 22 V HA -0.333 3.787 4.120 0.000 0.000 0.248 22 V C 2.657 178.791 176.094 0.067 0.000 1.055 22 V CA 2.090 64.446 62.300 0.093 0.000 1.038 22 V CB -0.746 31.170 31.823 0.156 0.000 0.651 22 V HN 0.466 nan 8.190 nan 0.000 0.450 23 R N -0.099 120.436 120.500 0.059 0.000 2.080 23 R HA -0.231 4.109 4.340 0.000 0.000 0.236 23 R C 2.483 178.802 176.300 0.032 0.000 1.137 23 R CA 2.067 58.191 56.100 0.039 0.000 0.943 23 R CB -0.407 29.913 30.300 0.033 0.000 0.846 23 R HN 0.450 nan 8.270 nan 0.000 0.431 24 K N 0.452 120.871 120.400 0.031 0.000 2.032 24 K HA -0.139 4.181 4.320 0.000 0.000 0.209 24 K C 1.996 178.611 176.600 0.024 0.000 1.048 24 K CA 1.450 57.751 56.287 0.024 0.000 0.927 24 K CB -0.036 32.477 32.500 0.022 0.000 0.712 24 K HN -0.008 nan 8.250 nan 0.000 0.441 25 V N 1.073 121.004 119.914 0.029 0.000 2.343 25 V HA -0.261 3.859 4.120 0.000 0.000 0.247 25 V C 2.349 178.460 176.094 0.029 0.000 1.051 25 V CA 2.001 64.318 62.300 0.028 0.000 1.036 25 V CB -0.604 31.238 31.823 0.031 0.000 0.654 25 V HN 0.506 nan 8.190 nan 0.000 0.451 26 A N -0.853 121.988 122.820 0.034 0.000 1.902 26 A HA -0.227 4.094 4.320 0.000 0.000 0.217 26 A C 2.254 179.853 177.584 0.024 0.000 1.181 26 A CA 1.746 53.803 52.037 0.033 0.000 0.623 26 A CB -0.455 18.567 19.000 0.035 0.000 0.818 26 A HN 0.501 nan 8.150 nan 0.000 0.443 27 E N -0.028 120.184 120.200 0.021 0.000 2.051 27 E HA -0.197 4.153 4.350 0.000 0.000 0.192 27 E C 1.962 178.571 176.600 0.014 0.000 0.991 27 E CA 1.505 57.915 56.400 0.016 0.000 0.799 27 E CB -0.319 29.390 29.700 0.014 0.000 0.748 27 E HN 0.774 nan 8.360 nan 0.000 0.449 28 E N 0.298 120.507 120.200 0.016 0.000 2.118 28 E HA -0.163 4.187 4.350 0.000 0.000 0.195 28 E C 1.289 177.897 176.600 0.014 0.000 0.992 28 E CA 1.104 57.512 56.400 0.014 0.000 0.804 28 E CB -0.208 29.500 29.700 0.014 0.000 0.741 28 E HN 0.288 nan 8.360 nan 0.000 0.458 29 N N -0.473 118.237 118.700 0.017 0.000 2.314 29 N HA 0.082 4.823 4.740 0.000 0.000 0.200 29 N C 0.323 175.843 175.510 0.017 0.000 1.135 29 N CA 0.201 53.261 53.050 0.017 0.000 0.835 29 N CB 0.920 39.420 38.487 0.022 0.000 0.989 29 N HN 0.149 nan 8.380 nan 0.000 0.478 30 G N 1.432 110.240 108.800 0.014 0.000 2.341 30 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 30 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 30 G C -0.073 174.834 174.900 0.013 0.000 1.021 30 G CA 0.349 45.456 45.100 0.012 0.000 0.905 30 G HN 0.320 nan 8.290 nan 0.000 0.508 31 R N -0.635 119.875 120.500 0.017 0.000 2.892 31 R HA 0.674 5.014 4.340 0.000 0.000 0.265 31 R C 0.684 176.994 176.300 0.016 0.000 1.025 31 R CA -0.150 55.961 56.100 0.018 0.000 0.982 31 R CB 1.436 31.753 30.300 0.029 0.000 1.185 31 R HN 0.436 nan 8.270 nan 0.000 0.484 32 S N -0.514 115.193 115.700 0.012 0.000 2.624 32 S HA 0.087 4.557 4.470 0.000 0.000 0.263 32 S C 1.303 175.914 174.600 0.019 0.000 1.287 32 S CA -0.830 57.375 58.200 0.008 0.000 0.990 32 S CB 1.060 64.258 63.200 -0.004 0.000 0.950 32 S HN 0.326 nan 8.310 nan 0.000 0.561 33 V N 1.703 121.626 119.914 0.015 0.000 2.427 33 V HA -0.143 3.977 4.120 0.000 0.000 0.248 33 V C 2.628 178.738 176.094 0.027 0.000 1.051 33 V CA 2.217 64.531 62.300 0.023 0.000 1.048 33 V CB -1.628 30.201 31.823 0.009 0.000 0.666 33 V HN 0.957 nan 8.190 nan 0.000 0.456 34 N N 0.271 118.979 118.700 0.013 0.000 2.043 34 N HA -0.190 4.550 4.740 0.000 0.000 0.193 34 N C 1.987 177.537 175.510 0.066 0.000 1.037 34 N CA 2.020 55.083 53.050 0.021 0.000 0.851 34 N CB -0.169 38.316 38.487 -0.004 0.000 1.027 34 N HN 0.345 nan 8.380 nan 0.000 0.422 35 S N -0.312 115.415 115.700 0.045 0.000 2.383 35 S HA -0.120 4.350 4.470 0.000 0.000 0.227 35 S C 1.690 176.371 174.600 0.135 0.000 1.026 35 S CA 0.935 59.182 58.200 0.077 0.000 0.981 35 S CB -0.388 62.821 63.200 0.016 0.000 0.818 35 S HN 0.409 nan 8.310 nan 0.000 0.472 36 E N 1.774 122.027 120.200 0.089 0.000 2.058 36 E HA -0.133 4.218 4.350 0.000 0.000 0.194 36 E C 1.762 178.422 176.600 0.100 0.000 0.997 36 E CA 1.375 57.825 56.400 0.084 0.000 0.801 36 E CB -0.441 29.298 29.700 0.065 0.000 0.746 36 E HN 0.534 nan 8.360 nan 0.000 0.450 37 I N -0.264 120.373 120.570 0.112 0.000 2.179 37 I HA -0.276 3.895 4.170 0.000 0.000 0.242 37 I C 2.226 178.407 176.117 0.107 0.000 1.088 37 I CA 1.520 62.892 61.300 0.121 0.000 1.357 37 I CB -0.542 37.530 38.000 0.120 0.000 1.051 37 I HN 0.221 nan 8.210 nan 0.000 0.409 38 Y N 1.881 122.191 120.300 0.017 0.000 2.114 38 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 38 Y C 2.781 178.680 175.900 -0.002 0.000 1.165 38 Y CA 1.789 59.895 58.100 0.009 0.000 1.148 38 Y CB -0.208 38.261 38.460 0.015 0.000 0.972 38 Y HN 0.166 nan 8.280 nan 0.000 0.504 39 Q N 0.379 120.270 119.800 0.151 0.000 2.084 39 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 39 Q C 2.359 178.322 176.000 -0.062 0.000 0.978 39 Q CA 1.997 57.836 55.803 0.060 0.000 0.844 39 Q CB -0.375 28.425 28.738 0.104 0.000 0.898 39 Q HN 0.585 nan 8.270 nan 0.000 0.426 40 R N -0.355 120.115 120.500 -0.051 0.000 2.075 40 R HA -0.062 4.278 4.340 0.000 0.000 0.232 40 R C 2.457 178.645 176.300 -0.185 0.000 1.126 40 R CA 1.154 57.204 56.100 -0.082 0.000 0.963 40 R CB -0.336 29.943 30.300 -0.035 0.000 0.858 40 R HN 0.054 nan 8.270 nan 0.000 0.435 41 V N 1.181 120.945 119.914 -0.249 0.000 2.261 41 V HA -0.283 3.837 4.120 0.000 0.000 0.246 41 V C 2.425 178.141 176.094 -0.630 0.000 1.047 41 V CA 1.636 63.663 62.300 -0.457 0.000 1.015 41 V CB -0.361 31.227 31.823 -0.391 0.000 0.642 41 V HN 0.277 nan 8.190 nan 0.000 0.446 42 M N -0.279 119.041 119.600 -0.467 0.000 2.108 42 M HA -0.173 4.307 4.480 0.000 0.000 0.261 42 M C 2.232 178.444 176.300 -0.146 0.000 1.066 42 M CA 1.840 56.979 55.300 -0.269 0.000 1.107 42 M CB -1.328 31.081 32.600 -0.319 0.000 1.356 42 M HN 0.470 nan 8.290 nan 0.000 0.406 43 E N 1.091 121.195 120.200 -0.159 0.000 2.058 43 E HA -0.156 4.194 4.350 0.000 0.000 0.194 43 E C 1.976 178.522 176.600 -0.090 0.000 0.997 43 E CA 2.487 58.834 56.400 -0.088 0.000 0.801 43 E CB -0.328 29.327 29.700 -0.075 0.000 0.746 43 E HN 0.537 nan 8.360 nan 0.000 0.450 44 S N -0.588 114.998 115.700 -0.189 0.000 2.370 44 S HA -0.155 4.315 4.470 0.000 0.000 0.226 44 S C 2.003 176.580 174.600 -0.038 0.000 1.033 44 S CA 1.205 59.303 58.200 -0.169 0.000 1.011 44 S CB -0.772 62.249 63.200 -0.298 0.000 0.852 44 S HN 0.231 nan 8.310 nan 0.000 0.457 45 F N 2.696 122.614 119.950 -0.054 0.000 2.102 45 F HA 0.124 4.651 4.527 0.000 0.000 0.298 45 F C 2.524 178.301 175.800 -0.038 0.000 1.105 45 F CA 0.520 58.491 58.000 -0.049 0.000 1.239 45 F CB -0.826 38.135 39.000 -0.065 0.000 0.991 45 F HN 0.196 nan 8.300 nan 0.000 0.474 46 K N 0.379 120.877 120.400 0.163 0.000 2.020 46 K HA -0.238 4.082 4.320 0.000 0.000 0.212 46 K C 2.147 178.782 176.600 0.059 0.000 1.050 46 K CA 1.586 57.923 56.287 0.082 0.000 0.929 46 K CB -0.494 32.034 32.500 0.046 0.000 0.714 46 K HN 0.216 nan 8.250 nan 0.000 0.443 47 K N 1.387 121.813 120.400 0.044 0.000 2.097 47 K HA -0.149 4.171 4.320 0.000 0.000 0.206 47 K C 1.572 178.195 176.600 0.040 0.000 1.049 47 K CA 1.307 57.611 56.287 0.029 0.000 0.933 47 K CB 0.086 32.591 32.500 0.009 0.000 0.717 47 K HN 0.199 nan 8.250 nan 0.000 0.442 48 E N -0.687 119.555 120.200 0.069 0.000 2.511 48 E HA -0.013 4.337 4.350 0.000 0.000 0.196 48 E C 0.603 177.236 176.600 0.055 0.000 1.066 48 E CA 0.321 56.764 56.400 0.072 0.000 0.871 48 E CB 0.115 29.889 29.700 0.124 0.000 0.863 48 E HN 0.550 nan 8.360 nan 0.000 0.520 49 G N 2.092 110.921 108.800 0.048 0.000 2.203 49 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 49 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 49 G C 0.285 175.189 174.900 0.007 0.000 1.012 49 G CA 0.753 45.867 45.100 0.024 0.000 0.749 49 G HN 0.226 nan 8.290 nan 0.000 0.512 50 R N 0.000 120.510 120.500 0.016 0.000 0.000 50 R HA 0.000 4.340 4.340 0.000 0.000 0.000 50 R CA 0.000 56.055 56.100 -0.075 0.000 0.000 50 R CB 0.000 30.227 30.300 -0.122 0.000 0.000 50 R HN 0.000 nan 8.270 nan 0.000 0.000