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 1ql2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 V N -0.378 119.536 119.914 0.000 0.000 3.422 2 V HA 0.683 4.801 4.120 -0.004 0.000 0.309 2 V C -1.608 174.487 176.094 0.000 0.000 1.890 2 V CA -0.626 61.674 62.300 0.000 0.000 0.948 2 V CB 1.138 32.961 31.823 0.000 0.000 0.993 2 V HN 1.020 nan 8.190 nan 0.000 0.482 3 I N 1.561 122.131 120.570 0.000 0.000 2.611 3 I HA 0.345 4.512 4.170 -0.004 0.000 0.287 3 I C -1.719 174.399 176.117 0.000 0.000 1.184 3 I CA -0.368 60.932 61.300 0.000 0.000 1.054 3 I CB 1.841 39.841 38.000 0.000 0.000 1.257 3 I HN 0.633 nan 8.210 nan 0.000 0.435 4 D N 4.511 124.911 120.400 0.000 0.000 2.489 4 D HA 0.103 4.741 4.640 -0.004 0.000 0.237 4 D C 0.279 176.580 176.300 0.001 0.000 1.212 4 D CA 0.292 54.292 54.000 0.001 0.000 1.058 4 D CB 0.329 41.129 40.800 0.000 0.000 1.098 4 D HN 0.359 nan 8.370 nan 0.000 0.509 5 T N 0.373 114.927 114.554 0.001 0.000 3.256 5 T HA 0.073 4.420 4.350 -0.004 0.000 0.237 5 T C 1.418 176.119 174.700 0.001 0.000 0.908 5 T CA -0.267 61.833 62.100 0.001 0.000 0.966 5 T CB 0.232 69.101 68.868 0.001 0.000 1.134 5 T HN 0.134 nan 8.240 nan 0.000 0.573 6 S N 1.941 117.641 115.700 0.001 0.000 2.335 6 S HA 0.003 4.471 4.470 -0.004 0.000 0.217 6 S C 2.527 177.127 174.600 0.001 0.000 1.032 6 S CA 0.790 58.991 58.200 0.001 0.000 0.985 6 S CB -0.291 62.909 63.200 0.001 0.000 0.896 6 S HN 0.683 nan 8.310 nan 0.000 0.445 7 A N 1.138 123.959 122.820 0.001 0.000 2.016 7 A HA 0.084 4.401 4.320 -0.004 0.000 0.217 7 A C 2.225 179.810 177.584 0.001 0.000 1.162 7 A CA 0.857 52.895 52.037 0.001 0.000 0.662 7 A CB -0.699 18.302 19.000 0.001 0.000 0.812 7 A HN 0.323 nan 8.150 nan 0.000 0.450 8 V N 0.212 120.127 119.914 0.001 0.000 2.490 8 V HA -0.203 3.914 4.120 -0.004 0.000 0.250 8 V C 2.463 178.558 176.094 0.002 0.000 1.061 8 V CA 1.920 64.220 62.300 0.001 0.000 1.064 8 V CB -0.679 31.145 31.823 0.001 0.000 0.670 8 V HN 0.498 nan 8.190 nan 0.000 0.461 9 E N 1.138 121.339 120.200 0.001 0.000 2.017 9 E HA -0.170 4.177 4.350 -0.004 0.000 0.193 9 E C 2.550 179.151 176.600 0.002 0.000 0.997 9 E CA 1.891 58.292 56.400 0.002 0.000 0.804 9 E CB -0.429 29.271 29.700 0.001 0.000 0.757 9 E HN 0.754 nan 8.360 nan 0.000 0.448 10 S N 0.988 116.689 115.700 0.002 0.000 2.423 10 S HA -0.032 4.435 4.470 -0.004 0.000 0.231 10 S C 2.207 176.809 174.600 0.003 0.000 1.014 10 S CA 0.973 59.174 58.200 0.002 0.000 0.965 10 S CB -0.195 63.006 63.200 0.002 0.000 0.785 10 S HN 0.278 nan 8.310 nan 0.000 0.495 11 A N 2.518 125.339 122.820 0.002 0.000 1.940 11 A HA -0.011 4.307 4.320 -0.004 0.000 0.219 11 A C 2.161 179.747 177.584 0.003 0.000 1.176 11 A CA 1.580 53.618 52.037 0.003 0.000 0.631 11 A CB -0.930 18.072 19.000 0.002 0.000 0.814 11 A HN 0.609 nan 8.150 nan 0.000 0.446 12 I N -0.282 120.289 120.570 0.003 0.000 2.264 12 I HA -0.243 3.925 4.170 -0.004 0.000 0.248 12 I C 2.398 178.518 176.117 0.004 0.000 1.111 12 I CA 1.767 63.069 61.300 0.003 0.000 1.382 12 I CB -0.945 37.057 38.000 0.003 0.000 1.060 12 I HN 0.262 nan 8.210 nan 0.000 0.418 13 T N 0.165 114.721 114.554 0.004 0.000 2.833 13 T HA -0.154 4.193 4.350 -0.004 0.000 0.269 13 T C 1.408 176.112 174.700 0.006 0.000 1.054 13 T CA 1.418 63.521 62.100 0.005 0.000 1.135 13 T CB -0.340 68.531 68.868 0.005 0.000 0.869 13 T HN 0.334 nan 8.240 nan 0.000 0.466 14 D N 1.228 121.632 120.400 0.006 0.000 2.104 14 D HA -0.066 4.572 4.640 -0.004 0.000 0.194 14 D C 2.396 178.701 176.300 0.008 0.000 0.994 14 D CA 1.448 55.452 54.000 0.006 0.000 0.830 14 D CB -0.872 39.931 40.800 0.005 0.000 0.959 14 D HN 0.490 nan 8.370 nan 0.000 0.452 15 G N 0.349 109.153 108.800 0.007 0.000 2.408 15 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.217 15 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.217 15 G C 1.506 176.413 174.900 0.011 0.000 1.150 15 G CA 0.406 45.511 45.100 0.008 0.000 0.776 15 G HN 0.271 nan 8.290 nan 0.000 0.542 16 Q N 0.114 119.920 119.800 0.009 0.000 2.133 16 Q HA -0.134 4.204 4.340 -0.004 0.000 0.208 16 Q C 2.814 178.823 176.000 0.014 0.000 0.991 16 Q CA 1.264 57.073 55.803 0.010 0.000 0.867 16 Q CB -0.482 28.261 28.738 0.008 0.000 0.911 16 Q HN 0.473 nan 8.270 nan 0.000 0.417 17 G N 1.339 110.148 108.800 0.015 0.000 2.440 17 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.218 17 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.218 17 G C 0.811 175.728 174.900 0.029 0.000 1.154 17 G CA 1.296 46.408 45.100 0.021 0.000 0.767 17 G HN 0.301 nan 8.290 nan 0.000 0.552 18 D N 0.486 120.901 120.400 0.026 0.000 2.123 18 D HA -0.107 4.530 4.640 -0.004 0.000 0.196 18 D C 2.573 178.895 176.300 0.038 0.000 0.992 18 D CA 0.814 54.833 54.000 0.032 0.000 0.833 18 D CB -0.376 40.437 40.800 0.021 0.000 0.954 18 D HN 0.312 nan 8.370 nan 0.000 0.455 19 M N 0.171 119.787 119.600 0.027 0.000 2.080 19 M HA -0.192 4.286 4.480 -0.004 0.000 0.260 19 M C 2.024 178.339 176.300 0.026 0.000 1.068 19 M CA 1.580 56.895 55.300 0.024 0.000 1.109 19 M CB -0.227 32.382 32.600 0.015 0.000 1.342 19 M HN -0.086 nan 8.290 nan 0.000 0.405 20 K N 0.216 120.630 120.400 0.023 0.000 2.097 20 K HA -0.015 4.303 4.320 -0.004 0.000 0.205 20 K C 2.055 178.672 176.600 0.029 0.000 1.050 20 K CA 1.354 57.650 56.287 0.016 0.000 0.938 20 K CB -0.340 32.166 32.500 0.011 0.000 0.718 20 K HN 0.287 nan 8.250 nan 0.000 0.442 21 A N 1.493 124.352 122.820 0.065 0.000 1.858 21 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 21 A C 2.026 179.748 177.584 0.229 0.000 1.190 21 A CA 1.411 53.533 52.037 0.142 0.000 0.617 21 A CB -0.565 18.521 19.000 0.143 0.000 0.827 21 A HN 0.100 nan 8.150 nan 0.000 0.443 22 I N 0.427 121.099 120.570 0.170 0.000 2.208 22 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 22 I C 2.696 178.916 176.117 0.172 0.000 1.097 22 I CA 1.377 62.796 61.300 0.199 0.000 1.363 22 I CB -2.264 35.794 38.000 0.098 0.000 1.051 22 I HN 0.339 nan 8.210 nan 0.000 0.413 23 G N 1.107 109.946 108.800 0.066 0.000 2.513 23 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.219 23 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.219 23 G C 1.797 176.653 174.900 -0.073 0.000 1.160 23 G CA 1.109 46.211 45.100 0.003 0.000 0.767 23 G HN 0.488 nan 8.290 nan 0.000 0.571 24 G N -0.165 108.511 108.800 -0.206 0.000 2.469 24 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.220 24 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.220 24 G C 1.600 176.186 174.900 -0.524 0.000 1.136 24 G CA 1.187 46.020 45.100 -0.445 0.000 0.759 24 G HN 0.521 nan 8.290 nan 0.000 0.562 25 Y N 0.239 120.538 120.300 -0.003 0.000 2.365 25 Y HA 0.230 4.778 4.550 -0.005 0.000 0.293 25 Y C 2.642 178.540 175.900 -0.004 0.000 1.119 25 Y CA 0.095 58.193 58.100 -0.003 0.000 1.203 25 Y CB -0.174 38.284 38.460 -0.003 0.000 1.026 25 Y HN 0.145 nan 8.280 nan 0.000 0.549 26 I N -1.009 119.622 120.570 0.102 0.000 2.163 26 I HA -0.229 3.939 4.170 -0.004 0.000 0.240 26 I C 2.053 178.178 176.117 0.013 0.000 1.081 26 I CA 1.056 62.388 61.300 0.053 0.000 1.353 26 I CB -0.747 37.274 38.000 0.035 0.000 1.054 26 I HN -0.038 nan 8.210 nan 0.000 0.407 27 V N 1.469 121.371 119.914 -0.020 0.000 2.594 27 V HA -0.197 3.920 4.120 -0.004 0.000 0.253 27 V C 2.539 178.610 176.094 -0.038 0.000 1.069 27 V CA 2.028 64.307 62.300 -0.036 0.000 1.082 27 V CB -1.405 30.384 31.823 -0.056 0.000 0.680 27 V HN 0.611 nan 8.190 nan 0.000 0.469 28 G N -0.502 108.270 108.800 -0.046 0.000 2.422 28 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.218 28 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.218 28 G C 1.701 176.603 174.900 0.004 0.000 1.140 28 G CA 0.923 46.007 45.100 -0.027 0.000 0.775 28 G HN 0.598 nan 8.290 nan 0.000 0.545 29 A N 0.494 123.324 122.820 0.018 0.000 1.898 29 A HA 0.234 4.551 4.320 -0.004 0.000 0.214 29 A C 2.366 179.952 177.584 0.004 0.000 1.183 29 A CA 0.844 52.892 52.037 0.018 0.000 0.622 29 A CB -0.381 18.636 19.000 0.028 0.000 0.824 29 A HN 0.304 nan 8.150 nan 0.000 0.444 30 L N -0.337 120.885 121.223 -0.002 0.000 2.051 30 L HA -0.239 4.099 4.340 -0.004 0.000 0.214 30 L C 2.495 179.359 176.870 -0.011 0.000 1.076 30 L CA 1.368 56.203 54.840 -0.009 0.000 0.758 30 L CB -0.566 41.486 42.059 -0.012 0.000 0.890 30 L HN 0.246 nan 8.230 nan 0.000 0.433 31 V N 0.147 120.054 119.914 -0.011 0.000 2.439 31 V HA -0.349 3.769 4.120 -0.004 0.000 0.253 31 V C 2.270 178.361 176.094 -0.006 0.000 1.074 31 V CA 2.029 64.323 62.300 -0.009 0.000 1.076 31 V CB -0.430 31.387 31.823 -0.011 0.000 0.664 31 V HN 0.366 nan 8.190 nan 0.000 0.461 32 I N -0.809 119.758 120.570 -0.004 0.000 2.208 32 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 32 I C 2.290 178.402 176.117 -0.008 0.000 1.097 32 I CA 1.254 62.553 61.300 -0.002 0.000 1.363 32 I CB -0.394 37.605 38.000 -0.001 0.000 1.051 32 I HN 0.258 nan 8.210 nan 0.000 0.413 33 L N 0.562 121.776 121.223 -0.016 0.000 2.127 33 L HA -0.197 4.141 4.340 -0.004 0.000 0.211 33 L C 2.749 179.604 176.870 -0.024 0.000 1.089 33 L CA 2.012 56.835 54.840 -0.029 0.000 0.757 33 L CB -1.559 40.480 42.059 -0.035 0.000 0.899 33 L HN 0.283 nan 8.230 nan 0.000 0.434 34 A N -0.986 121.826 122.820 -0.013 0.000 2.016 34 A HA -0.004 4.314 4.320 -0.004 0.000 0.217 34 A C 2.377 179.964 177.584 0.005 0.000 1.162 34 A CA 0.850 52.884 52.037 -0.005 0.000 0.662 34 A CB -0.202 18.795 19.000 -0.005 0.000 0.812 34 A HN 0.201 nan 8.150 nan 0.000 0.450 35 V N -0.476 119.442 119.914 0.006 0.000 2.300 35 V HA -0.081 4.037 4.120 -0.004 0.000 0.241 35 V C 3.025 179.134 176.094 0.025 0.000 1.034 35 V CA 1.612 63.920 62.300 0.014 0.000 1.021 35 V CB -1.133 30.697 31.823 0.011 0.000 0.662 35 V HN 0.524 nan 8.190 nan 0.000 0.458 36 A N 0.658 123.489 122.820 0.019 0.000 1.940 36 A HA -0.134 4.183 4.320 -0.004 0.000 0.219 36 A C 2.345 179.960 177.584 0.052 0.000 1.176 36 A CA 2.116 54.172 52.037 0.030 0.000 0.631 36 A CB -1.256 17.748 19.000 0.007 0.000 0.814 36 A HN 0.558 nan 8.150 nan 0.000 0.446 37 G N -0.713 108.095 108.800 0.012 0.000 2.408 37 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.217 37 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.217 37 G C 1.276 176.258 174.900 0.136 0.000 1.150 37 G CA 1.093 46.202 45.100 0.015 0.000 0.776 37 G HN 0.375 nan 8.290 nan 0.000 0.542 38 L N 0.688 121.963 121.223 0.087 0.000 2.313 38 L HA 0.203 4.541 4.340 -0.004 0.000 0.214 38 L C 2.535 179.455 176.870 0.084 0.000 1.119 38 L CA 0.412 55.302 54.840 0.083 0.000 0.809 38 L CB -0.204 41.883 42.059 0.046 0.000 0.933 38 L HN 0.107 nan 8.230 nan 0.000 0.449 39 I N -1.460 119.164 120.570 0.089 0.000 2.286 39 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 39 I C 2.487 178.667 176.117 0.104 0.000 1.104 39 I CA 1.252 62.598 61.300 0.077 0.000 1.397 39 I CB -0.958 37.080 38.000 0.064 0.000 1.072 39 I HN 0.316 nan 8.210 nan 0.000 0.417 40 Y N 1.935 122.235 120.300 0.001 0.000 2.207 40 Y HA -0.270 4.280 4.550 0.001 0.000 0.287 40 Y C 2.665 178.566 175.900 0.001 0.000 1.156 40 Y CA 2.152 60.252 58.100 0.001 0.000 1.182 40 Y CB -0.207 38.253 38.460 0.001 0.000 0.979 40 Y HN 0.052 nan 8.280 nan 0.000 0.521 41 S N 0.043 115.787 115.700 0.074 0.000 2.377 41 S HA -0.135 4.332 4.470 -0.004 0.000 0.223 41 S C 1.871 176.448 174.600 -0.039 0.000 1.030 41 S CA 1.103 59.285 58.200 -0.030 0.000 0.970 41 S CB -0.420 62.823 63.200 0.072 0.000 0.830 41 S HN 0.518 nan 8.310 nan 0.000 0.473 42 M N 2.145 121.747 119.600 0.003 0.000 2.082 42 M HA -0.039 4.438 4.480 -0.004 0.000 0.258 42 M C 1.745 178.030 176.300 -0.023 0.000 1.071 42 M CA 1.651 56.950 55.300 -0.003 0.000 1.103 42 M CB -0.878 31.730 32.600 0.013 0.000 1.307 42 M HN 0.235 nan 8.290 nan 0.000 0.409 43 L N -0.423 120.782 121.223 -0.030 0.000 2.265 43 L HA -0.212 4.125 4.340 -0.004 0.000 0.215 43 L C 2.411 179.244 176.870 -0.063 0.000 1.117 43 L CA 1.435 56.251 54.840 -0.039 0.000 0.782 43 L CB -0.543 41.498 42.059 -0.031 0.000 0.914 43 L HN 0.433 nan 8.230 nan 0.000 0.441 44 R N -0.838 119.603 120.500 -0.097 0.000 2.090 44 R HA -0.063 4.274 4.340 -0.004 0.000 0.219 44 R C 2.124 178.384 176.300 -0.066 0.000 1.100 44 R CA 0.602 56.642 56.100 -0.099 0.000 0.991 44 R CB -0.351 29.855 30.300 -0.156 0.000 0.893 44 R HN -0.012 nan 8.270 nan 0.000 0.443 45 K N 1.582 121.948 120.400 -0.057 0.000 2.021 45 K HA 0.134 4.451 4.320 -0.004 0.000 0.205 45 K C 0.801 177.387 176.600 -0.024 0.000 1.047 45 K CA 1.210 57.476 56.287 -0.035 0.000 0.943 45 K CB -0.203 32.281 32.500 -0.026 0.000 0.725 45 K HN 0.285 nan 8.250 nan 0.000 0.439 46 A N 0.000 122.808 122.820 -0.020 0.000 2.254 46 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 46 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 46 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486