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 1vqp_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.095 121.492 120.400 -0.004 0.000 2.535 2 K HA 0.305 4.625 4.320 0.000 0.000 0.253 2 K C -0.370 176.228 176.600 -0.003 0.000 0.953 2 K CA -0.656 55.628 56.287 -0.004 0.000 0.863 2 K CB 1.957 34.455 32.500 -0.003 0.000 1.111 2 K HN 0.822 nan 8.250 nan 0.000 0.431 3 K N 0.409 120.806 120.400 -0.005 0.000 2.172 3 K HA 0.357 4.677 4.320 0.000 0.000 0.276 3 K C 0.366 176.964 176.600 -0.003 0.000 1.013 3 K CA -0.472 55.813 56.287 -0.003 0.000 0.913 3 K CB 1.099 33.596 32.500 -0.004 0.000 1.055 3 K HN 0.468 nan 8.250 nan 0.000 0.461 4 S N 1.828 117.527 115.700 -0.001 0.000 2.641 4 S HA 0.053 4.523 4.470 0.000 0.000 0.261 4 S C 1.061 175.660 174.600 -0.001 0.000 1.257 4 S CA -0.514 57.685 58.200 -0.001 0.000 0.983 4 S CB 1.245 64.445 63.200 0.000 0.000 0.990 4 S HN 0.873 nan 8.310 nan 0.000 0.572 5 K N 0.173 120.573 120.400 -0.001 0.000 2.025 5 K HA -0.068 4.252 4.320 0.000 0.000 0.207 5 K C 2.264 178.865 176.600 0.001 0.000 1.049 5 K CA 1.210 57.497 56.287 -0.000 0.000 0.933 5 K CB -0.896 31.604 32.500 -0.000 0.000 0.714 5 K HN 0.722 nan 8.250 nan 0.000 0.438 6 A N 0.551 123.371 122.820 0.001 0.000 1.877 6 A HA -0.135 4.185 4.320 0.000 0.000 0.216 6 A C 2.207 179.793 177.584 0.003 0.000 1.186 6 A CA 2.171 54.209 52.037 0.003 0.000 0.620 6 A CB -1.141 17.860 19.000 0.003 0.000 0.822 6 A HN 0.422 nan 8.150 nan 0.000 0.443 7 T N -0.366 114.190 114.554 0.002 0.000 2.699 7 T HA -0.207 4.143 4.350 0.000 0.000 0.268 7 T C 1.984 176.685 174.700 0.003 0.000 1.036 7 T CA 1.943 64.045 62.100 0.003 0.000 1.147 7 T CB -0.217 68.652 68.868 0.002 0.000 0.862 7 T HN 0.602 nan 8.240 nan 0.000 0.446 8 K N 0.753 121.154 120.400 0.001 0.000 2.097 8 K HA -0.099 4.221 4.320 0.000 0.000 0.206 8 K C 2.235 178.835 176.600 0.001 0.000 1.049 8 K CA 1.230 57.517 56.287 -0.001 0.000 0.933 8 K CB 0.013 32.511 32.500 -0.002 0.000 0.717 8 K HN 0.261 nan 8.250 nan 0.000 0.442 9 K N 0.024 120.425 120.400 0.002 0.000 2.057 9 K HA -0.115 4.205 4.320 0.000 0.000 0.206 9 K C 2.267 178.871 176.600 0.006 0.000 1.050 9 K CA 1.299 57.589 56.287 0.004 0.000 0.935 9 K CB -0.083 32.420 32.500 0.004 0.000 0.715 9 K HN 0.118 nan 8.250 nan 0.000 0.439 10 R N 0.849 121.353 120.500 0.006 0.000 2.081 10 R HA -0.054 4.286 4.340 0.000 0.000 0.235 10 R C 2.398 178.704 176.300 0.010 0.000 1.131 10 R CA 1.075 57.179 56.100 0.008 0.000 0.960 10 R CB -0.364 29.941 30.300 0.008 0.000 0.856 10 R HN 0.156 nan 8.270 nan 0.000 0.436 11 L N 0.068 121.296 121.223 0.008 0.000 2.017 11 L HA -0.177 4.163 4.340 0.000 0.000 0.208 11 L C 2.702 179.577 176.870 0.009 0.000 1.073 11 L CA 1.272 56.117 54.840 0.009 0.000 0.745 11 L CB -0.648 41.413 42.059 0.004 0.000 0.894 11 L HN 0.265 nan 8.230 nan 0.000 0.432 12 A N 0.172 122.996 122.820 0.006 0.000 1.883 12 A HA -0.297 4.023 4.320 0.000 0.000 0.217 12 A C 2.383 179.974 177.584 0.010 0.000 1.186 12 A CA 2.240 54.281 52.037 0.006 0.000 0.624 12 A CB -0.527 18.475 19.000 0.004 0.000 0.822 12 A HN 0.350 nan 8.150 nan 0.000 0.444 13 K N -0.372 120.035 120.400 0.011 0.000 2.032 13 K HA -0.107 4.213 4.320 0.000 0.000 0.209 13 K C 1.936 178.546 176.600 0.016 0.000 1.048 13 K CA 1.563 57.858 56.287 0.013 0.000 0.927 13 K CB -0.368 32.139 32.500 0.012 0.000 0.712 13 K HN 0.470 nan 8.250 nan 0.000 0.441 14 L N 0.834 122.068 121.223 0.017 0.000 2.043 14 L HA -0.248 4.092 4.340 0.000 0.000 0.212 14 L C 2.301 179.187 176.870 0.026 0.000 1.075 14 L CA 1.773 56.626 54.840 0.022 0.000 0.752 14 L CB -0.551 41.522 42.059 0.024 0.000 0.891 14 L HN 0.393 nan 8.230 nan 0.000 0.432 15 D N -0.094 120.321 120.400 0.024 0.000 2.117 15 D HA -0.237 4.403 4.640 0.000 0.000 0.197 15 D C 1.968 178.282 176.300 0.024 0.000 0.987 15 D CA 1.435 55.451 54.000 0.027 0.000 0.829 15 D CB -0.078 40.732 40.800 0.018 0.000 0.961 15 D HN 0.230 nan 8.370 nan 0.000 0.460 16 N N -0.521 118.191 118.700 0.019 0.000 2.120 16 N HA -0.194 4.546 4.740 0.000 0.000 0.188 16 N C 1.678 177.197 175.510 0.016 0.000 1.024 16 N CA 0.781 53.842 53.050 0.017 0.000 0.852 16 N CB -0.010 38.487 38.487 0.016 0.000 1.003 16 N HN 0.322 nan 8.380 nan 0.000 0.424 17 Q N 0.139 119.949 119.800 0.017 0.000 2.364 17 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 17 Q C 0.875 176.883 176.000 0.013 0.000 0.977 17 Q CA 0.708 56.519 55.803 0.013 0.000 0.885 17 Q CB -0.233 28.515 28.738 0.016 0.000 0.941 17 Q HN 0.459 nan 8.270 nan 0.000 0.464 18 N N 0.850 119.564 118.700 0.023 0.000 2.501 18 N HA -0.031 4.709 4.740 0.000 0.000 0.195 18 N C -0.238 175.285 175.510 0.022 0.000 1.213 18 N CA -0.340 52.728 53.050 0.030 0.000 0.864 18 N CB 0.386 38.903 38.487 0.051 0.000 0.999 18 N HN 0.160 nan 8.380 nan 0.000 0.454 19 S N -0.468 115.238 115.700 0.009 0.000 2.681 19 S HA 0.298 4.768 4.470 0.000 0.000 0.270 19 S C 0.171 174.759 174.600 -0.020 0.000 1.209 19 S CA -0.838 57.363 58.200 0.001 0.000 0.988 19 S CB 2.085 65.286 63.200 0.002 0.000 1.006 19 S HN 0.196 nan 8.310 nan 0.000 0.558 20 R N -0.445 120.037 120.500 -0.030 0.000 2.596 20 R HA 0.540 4.880 4.340 0.000 0.000 0.267 20 R C -1.066 175.178 176.300 -0.093 0.000 1.026 20 R CA -0.793 55.272 56.100 -0.058 0.000 1.087 20 R CB 0.716 30.985 30.300 -0.051 0.000 1.132 20 R HN 0.586 nan 8.270 nan 0.000 0.531 21 V N 5.123 124.958 119.914 -0.131 0.000 2.450 21 V HA 0.105 4.225 4.120 0.000 0.000 0.281 21 V C -1.693 174.266 176.094 -0.226 0.000 1.019 21 V CA -1.009 61.176 62.300 -0.193 0.000 1.062 21 V CB 0.367 32.066 31.823 -0.208 0.000 0.979 21 V HN 0.823 nan 8.190 nan 0.000 0.477 22 P HA 0.003 nan 4.420 nan 0.000 0.265 22 P C 0.762 177.843 177.300 -0.366 0.000 1.187 22 P CA 0.271 63.173 63.100 -0.330 0.000 0.766 22 P CB 0.820 32.239 31.700 -0.469 0.000 0.820 23 A N 5.047 127.776 122.820 -0.151 0.000 1.903 23 A HA -0.193 4.127 4.320 0.000 0.000 0.219 23 A C 2.073 179.637 177.584 -0.035 0.000 1.191 23 A CA 2.008 54.007 52.037 -0.062 0.000 0.638 23 A CB -1.785 17.235 19.000 0.034 0.000 0.823 23 A HN 0.858 nan 8.150 nan 0.000 0.451 24 W N 0.040 121.337 121.300 -0.005 0.000 2.350 24 W HA -0.094 4.566 4.660 -0.000 0.000 0.289 24 W C 1.321 177.837 176.519 -0.004 0.000 1.215 24 W CA 1.315 58.658 57.345 -0.004 0.000 1.236 24 W CB -1.306 28.153 29.460 -0.003 0.000 1.130 24 W HN 0.135 nan 8.180 nan 0.000 0.541 25 V N 2.318 121.873 119.914 -0.599 0.000 2.594 25 V HA -0.343 3.777 4.120 0.000 0.000 0.253 25 V C 2.767 178.758 176.094 -0.171 0.000 1.069 25 V CA 2.068 64.059 62.300 -0.515 0.000 1.082 25 V CB -0.765 30.625 31.823 -0.722 0.000 0.680 25 V HN 0.094 nan 8.190 nan 0.000 0.469 26 M N -0.519 119.000 119.600 -0.134 0.000 2.067 26 M HA -0.106 4.374 4.480 0.000 0.000 0.260 26 M C 2.259 178.558 176.300 -0.001 0.000 1.069 26 M CA 1.935 57.198 55.300 -0.062 0.000 1.117 26 M CB -1.159 31.409 32.600 -0.053 0.000 1.334 26 M HN 0.278 nan 8.290 nan 0.000 0.407 27 L N -0.082 121.167 121.223 0.043 0.000 1.970 27 L HA -0.236 4.104 4.340 0.000 0.000 0.212 27 L C 2.680 179.596 176.870 0.077 0.000 1.071 27 L CA 1.512 56.391 54.840 0.066 0.000 0.751 27 L CB -0.980 41.137 42.059 0.096 0.000 0.889 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 K N 0.265 120.742 120.400 0.128 0.000 2.044 28 K HA -0.221 4.099 4.320 0.000 0.000 0.210 28 K C 1.868 178.514 176.600 0.077 0.000 1.049 28 K CA 2.200 58.567 56.287 0.134 0.000 0.927 28 K CB -0.159 32.489 32.500 0.246 0.000 0.713 28 K HN 0.465 nan 8.250 nan 0.000 0.443 29 T N -1.269 113.312 114.554 0.046 0.000 3.129 29 T HA 0.018 4.368 4.350 0.000 0.000 0.251 29 T C -0.242 174.468 174.700 0.016 0.000 1.117 29 T CA 0.328 62.441 62.100 0.022 0.000 1.034 29 T CB -0.217 68.647 68.868 -0.006 0.000 0.968 29 T HN 0.262 nan 8.240 nan 0.000 0.526 30 D N 2.395 122.808 120.400 0.021 0.000 2.697 30 D HA -0.178 4.462 4.640 0.000 0.000 0.235 30 D C 0.294 176.597 176.300 0.006 0.000 1.167 30 D CA 1.018 55.027 54.000 0.016 0.000 0.656 30 D CB -1.036 39.774 40.800 0.018 0.000 1.025 30 D HN 0.715 nan 8.370 nan 0.000 0.419 36 N N 2.730 121.269 118.700 -0.269 0.000 2.817 36 N HA 0.102 4.842 4.740 0.000 0.000 0.234 36 N C 0.327 175.744 175.510 -0.156 0.000 1.066 36 N CA 0.003 52.916 53.050 -0.228 0.000 0.926 36 N CB 0.398 38.816 38.487 -0.115 0.000 1.176 36 N HN 0.647 nan 8.380 nan 0.000 0.506 37 H N 1.403 120.460 119.070 -0.020 0.000 2.460 37 H HA -0.080 4.476 4.556 0.000 0.000 0.297 37 H C 0.545 175.867 175.328 -0.009 0.000 1.103 37 H CA 1.318 57.357 56.048 -0.015 0.000 1.292 37 H CB 0.511 30.264 29.762 -0.015 0.000 1.376 37 H HN 0.358 nan 8.280 nan 0.000 0.531 38 K N 1.245 121.695 120.400 0.084 0.000 2.708 38 K HA 0.123 4.443 4.320 0.000 0.000 0.219 38 K C -0.192 176.429 176.600 0.034 0.000 1.068 38 K CA -0.189 56.130 56.287 0.054 0.000 1.212 38 K CB 0.433 32.958 32.500 0.042 0.000 0.978 38 K HN 0.193 nan 8.250 nan 0.000 0.475 39 R N 1.806 122.323 120.500 0.029 0.000 2.351 39 R HA 0.117 4.457 4.340 0.000 0.000 0.318 39 R C 0.090 176.414 176.300 0.040 0.000 1.055 39 R CA 0.185 56.300 56.100 0.026 0.000 0.968 39 R CB 0.505 30.812 30.300 0.011 0.000 0.974 39 R HN 0.118 nan 8.270 nan 0.000 0.439 40 R N 1.563 122.097 120.500 0.056 0.000 2.778 40 R HA 0.270 4.610 4.340 0.000 0.000 0.277 40 R C -1.247 175.125 176.300 0.121 0.000 0.977 40 R CA -0.840 55.302 56.100 0.069 0.000 0.950 40 R CB 1.245 31.578 30.300 0.055 0.000 1.165 40 R HN 0.544 nan 8.270 nan 0.000 0.474 41 H N 3.021 122.075 119.070 -0.027 0.000 2.538 41 H HA 0.173 4.729 4.556 -0.000 0.000 0.353 41 H C 0.699 175.976 175.328 -0.086 0.000 1.109 41 H CA -0.925 55.073 56.048 -0.083 0.000 1.192 41 H CB 0.750 30.385 29.762 -0.211 0.000 1.555 41 H HN 0.710 nan 8.280 nan 0.000 0.518 42 W N 4.296 125.284 121.300 -0.520 0.000 2.338 42 W HA -0.155 4.505 4.660 0.000 0.000 0.304 42 W C 1.152 177.481 176.519 -0.317 0.000 1.212 42 W CA 1.095 58.227 57.345 -0.355 0.000 1.264 42 W CB -0.498 28.775 29.460 -0.313 0.000 1.142 42 W HN 0.561 nan 8.180 nan 0.000 0.512 43 R N 0.301 119.936 120.500 -1.441 0.000 2.052 43 R HA -0.015 4.325 4.340 0.000 0.000 0.224 43 R C 2.645 178.746 176.300 -0.333 0.000 1.149 43 R CA 0.748 56.292 56.100 -0.927 0.000 0.962 43 R CB -0.267 29.156 30.300 -1.462 0.000 0.856 43 R HN -0.228 nan 8.270 nan 0.000 0.433 44 R N 0.794 121.223 120.500 -0.118 0.000 2.193 44 R HA 0.056 4.396 4.340 0.000 0.000 0.229 44 R C 0.283 176.559 176.300 -0.040 0.000 1.110 44 R CA 0.702 56.777 56.100 -0.041 0.000 0.988 44 R CB -0.600 29.695 30.300 -0.009 0.000 0.871 44 R HN 0.320 nan 8.270 nan 0.000 0.458 45 N N 0.202 118.876 118.700 -0.045 0.000 2.741 45 N HA 0.112 4.852 4.740 0.000 0.000 0.310 45 N C -1.109 174.394 175.510 -0.012 0.000 1.295 45 N CA -0.426 52.614 53.050 -0.016 0.000 0.893 45 N CB 1.388 39.879 38.487 0.007 0.000 1.247 45 N HN -0.096 nan 8.380 nan 0.000 0.596 46 D N 0.502 120.904 120.400 0.004 0.000 2.736 46 D HA 0.148 4.788 4.640 0.000 0.000 0.243 46 D C -0.588 175.722 176.300 0.016 0.000 1.304 46 D CA -0.250 53.757 54.000 0.012 0.000 0.934 46 D CB 1.320 42.125 40.800 0.008 0.000 1.382 46 D HN 0.519 nan 8.370 nan 0.000 0.571 47 T N 1.213 115.781 114.554 0.023 0.000 2.788 47 T HA 0.360 4.710 4.350 0.000 0.000 0.280 47 T C 0.395 175.106 174.700 0.017 0.000 0.984 47 T CA -0.535 61.578 62.100 0.022 0.000 0.972 47 T CB 1.099 69.982 68.868 0.026 0.000 1.039 47 T HN 0.154 nan 8.240 nan 0.000 0.530 48 D N 0.603 121.012 120.400 0.015 0.000 2.383 48 D HA 0.461 5.101 4.640 0.000 0.000 0.248 48 D C 0.426 176.733 176.300 0.012 0.000 1.170 48 D CA 0.144 54.151 54.000 0.012 0.000 0.977 48 D CB 0.192 40.998 40.800 0.010 0.000 1.120 48 D HN 0.854 nan 8.370 nan 0.000 0.481 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440