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 1hgz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFNPSEVAS QVTNYIQAIA AAGVGVLALA IGLSAAWKYA KRFLKG 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 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 3.499 123.921 120.400 0.036 0.000 2.504 2 D HA 0.031 4.701 4.640 0.051 0.000 0.276 2 D C 1.089 177.480 176.300 0.151 0.000 1.073 2 D CA 0.366 54.408 54.000 0.070 0.000 0.905 2 D CB 0.912 41.747 40.800 0.058 0.000 1.350 2 D HN 0.179 8.560 8.370 0.018 0.000 0.496 3 F N 1.003 120.948 119.950 -0.008 0.000 2.250 3 F HA -0.203 4.319 4.527 -0.008 0.000 0.301 3 F C 1.019 176.812 175.800 -0.011 0.000 1.077 3 F CA 0.666 58.661 58.000 -0.008 0.000 1.348 3 F CB -0.774 38.222 39.000 -0.007 0.000 1.040 3 F HN -0.017 8.399 8.300 0.193 0.000 0.509 4 N N -0.638 118.158 118.700 0.161 0.000 2.007 4 N HA -0.213 4.574 4.740 0.078 0.000 0.197 4 N C -0.652 174.881 175.510 0.039 0.000 1.050 4 N CA 4.538 57.635 53.050 0.079 0.000 0.856 4 N CB -2.287 36.231 38.487 0.051 0.000 1.050 4 N HN 0.065 8.490 8.380 0.160 0.050 0.423 5 P HA -0.125 4.292 4.420 -0.005 0.000 0.218 5 P C 0.550 177.846 177.300 -0.007 0.000 1.146 5 P CA 2.326 65.430 63.100 0.007 0.000 0.813 5 P CB -0.276 31.431 31.700 0.012 0.000 0.778 6 S N -2.624 113.073 115.700 -0.004 0.000 2.362 6 S HA -0.166 4.285 4.470 -0.032 0.000 0.221 6 S C 2.325 176.896 174.600 -0.049 0.000 1.032 6 S CA 2.993 61.173 58.200 -0.034 0.000 0.973 6 S CB 0.042 63.208 63.200 -0.056 0.000 0.849 6 S HN -0.539 7.750 8.310 0.020 0.032 0.465 7 E N 2.455 122.628 120.200 -0.045 0.000 2.209 7 E HA -0.347 3.965 4.350 -0.063 0.000 0.196 7 E C 1.645 178.222 176.600 -0.039 0.000 0.993 7 E CA 2.733 59.106 56.400 -0.045 0.000 0.819 7 E CB -0.363 29.327 29.700 -0.017 0.000 0.745 7 E HN -0.557 7.786 8.360 -0.028 0.000 0.477 8 V N -1.326 118.566 119.914 -0.037 0.000 2.667 8 V HA -0.284 3.799 4.120 -0.061 0.000 0.252 8 V C 2.075 178.128 176.094 -0.067 0.000 1.065 8 V CA 2.841 65.108 62.300 -0.055 0.000 1.083 8 V CB -0.997 30.794 31.823 -0.054 0.000 0.692 8 V HN -0.418 7.713 8.190 -0.027 0.043 0.468 9 A N 0.645 123.432 122.820 -0.054 0.000 2.032 9 A HA -0.345 3.941 4.320 -0.056 0.000 0.221 9 A C 1.451 179.003 177.584 -0.054 0.000 1.165 9 A CA 2.988 54.993 52.037 -0.052 0.000 0.645 9 A CB -0.975 17.999 19.000 -0.043 0.000 0.807 9 A HN 0.526 8.462 8.150 -0.047 0.186 0.453 10 S N -2.363 113.307 115.700 -0.050 0.000 2.419 10 S HA -0.377 4.075 4.470 -0.029 0.000 0.233 10 S C 1.943 176.509 174.600 -0.056 0.000 1.016 10 S CA 3.507 61.683 58.200 -0.040 0.000 0.974 10 S CB -0.139 63.044 63.200 -0.028 0.000 0.786 10 S HN -0.539 7.601 8.310 -0.050 0.140 0.492 11 Q N 0.422 120.158 119.800 -0.108 0.000 2.123 11 Q HA -0.181 4.054 4.340 -0.175 0.000 0.199 11 Q C 2.403 178.184 176.000 -0.366 0.000 0.966 11 Q CA 2.638 58.303 55.803 -0.231 0.000 0.845 11 Q CB -0.054 28.523 28.738 -0.269 0.000 0.907 11 Q HN 0.186 8.200 8.270 -0.098 0.197 0.439 12 V N 0.274 120.052 119.914 -0.227 0.000 2.346 12 V HA -0.286 3.668 4.120 -0.275 0.000 0.244 12 V C 2.151 178.228 176.094 -0.027 0.000 1.037 12 V CA 3.113 65.314 62.300 -0.165 0.000 1.029 12 V CB -0.778 30.992 31.823 -0.088 0.000 0.663 12 V HN -0.677 7.418 8.190 -0.159 0.000 0.454 13 T N 2.070 116.611 114.554 -0.022 0.000 2.699 13 T HA -0.454 3.907 4.350 0.018 0.000 0.268 13 T C 2.026 176.757 174.700 0.051 0.000 1.036 13 T CA 5.048 67.156 62.100 0.013 0.000 1.147 13 T CB -0.619 68.246 68.868 -0.006 0.000 0.862 13 T HN -0.503 7.707 8.240 -0.050 0.000 0.446 14 N N 0.192 118.935 118.700 0.071 0.000 2.354 14 N HA -0.158 4.628 4.740 0.077 0.000 0.179 14 N C 1.538 177.168 175.510 0.199 0.000 1.021 14 N CA 2.586 55.705 53.050 0.115 0.000 0.887 14 N CB 0.062 38.617 38.487 0.114 0.000 0.974 14 N HN -0.622 7.781 8.380 0.039 0.000 0.437 15 Y N -1.939 118.360 120.300 -0.001 0.000 2.373 15 Y HA -0.191 4.359 4.550 -0.000 0.000 0.293 15 Y C 1.659 177.558 175.900 -0.001 0.000 1.129 15 Y CA 1.305 59.405 58.100 -0.001 0.000 1.226 15 Y CB -0.236 38.223 38.460 -0.001 0.000 1.000 15 Y HN -0.912 7.417 8.280 0.278 0.119 0.549 16 I N -1.587 119.071 120.570 0.147 0.000 2.500 16 I HA -0.404 3.812 4.170 0.076 0.000 0.252 16 I C 2.124 178.270 176.117 0.048 0.000 1.142 16 I CA 0.353 61.700 61.300 0.078 0.000 1.451 16 I CB -1.452 36.582 38.000 0.055 0.000 1.093 16 I HN -0.024 8.143 8.210 0.149 0.132 0.430 17 Q N 0.263 120.090 119.800 0.045 0.000 2.045 17 Q HA -0.401 3.953 4.340 0.023 0.000 0.206 17 Q C 2.384 178.395 176.000 0.019 0.000 0.991 17 Q CA 3.597 59.416 55.803 0.027 0.000 0.851 17 Q CB -0.585 28.167 28.738 0.023 0.000 0.911 17 Q HN -0.437 7.867 8.270 0.057 0.000 0.418 18 A N -1.932 120.897 122.820 0.015 0.000 1.930 18 A HA -0.142 4.182 4.320 0.007 0.000 0.215 18 A C 1.849 179.437 177.584 0.006 0.000 1.176 18 A CA 2.009 54.050 52.037 0.006 0.000 0.632 18 A CB -0.650 18.349 19.000 -0.003 0.000 0.819 18 A HN 0.050 8.211 8.150 0.018 0.000 0.445 19 I N -1.250 119.327 120.570 0.011 0.000 2.151 19 I HA -0.581 3.590 4.170 0.003 0.000 0.243 19 I C 2.282 178.407 176.117 0.014 0.000 1.080 19 I CA 3.264 64.571 61.300 0.012 0.000 1.339 19 I CB -0.281 37.735 38.000 0.026 0.000 1.039 19 I HN -0.423 7.797 8.210 0.016 0.000 0.409 20 A N -1.433 121.397 122.820 0.018 0.000 1.986 20 A HA -0.321 4.008 4.320 0.015 0.000 0.220 20 A C 1.299 178.889 177.584 0.010 0.000 1.171 20 A CA 3.057 55.102 52.037 0.015 0.000 0.640 20 A CB -1.078 17.931 19.000 0.016 0.000 0.811 20 A HN 0.432 8.486 8.150 0.023 0.110 0.451 21 A N -3.062 119.763 122.820 0.009 0.000 2.015 21 A HA -0.190 4.164 4.320 0.007 -0.030 0.219 21 A C 1.543 179.129 177.584 0.004 0.000 1.163 21 A CA 2.103 54.144 52.037 0.006 0.000 0.646 21 A CB -0.615 18.389 19.000 0.006 0.000 0.806 21 A HN -0.447 7.561 8.150 0.010 0.148 0.448 22 A N -2.206 120.616 122.820 0.002 0.000 1.873 22 A HA -0.325 3.994 4.320 -0.002 0.000 0.218 22 A C 2.022 179.605 177.584 -0.001 0.000 1.193 22 A CA 3.343 55.379 52.037 -0.001 0.000 0.629 22 A CB -0.890 18.109 19.000 -0.002 0.000 0.826 22 A HN 0.149 8.136 8.150 0.004 0.165 0.447 23 G N -3.133 105.667 108.800 -0.000 0.000 2.404 23 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.213 23 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.213 23 G C 0.900 175.800 174.900 -0.000 0.000 1.189 23 G CA 1.448 46.547 45.100 -0.002 0.000 0.796 23 G HN 0.022 8.313 8.290 0.001 0.000 0.532 24 V N 0.395 120.310 119.914 0.002 0.000 2.488 24 V HA -0.034 4.088 4.120 0.004 0.000 0.246 24 V C 1.994 178.092 176.094 0.007 0.000 1.046 24 V CA 1.736 64.039 62.300 0.005 0.000 1.053 24 V CB -0.151 31.676 31.823 0.006 0.000 0.679 24 V HN -0.385 7.807 8.190 0.003 0.000 0.458 25 G N -0.557 108.247 108.800 0.006 0.000 2.404 25 G HA2 -0.128 3.800 3.960 0.006 0.000 0.213 25 G HA3 -0.128 3.838 3.960 0.009 0.000 0.213 25 G C 1.760 176.664 174.900 0.007 0.000 1.189 25 G CA 2.061 47.165 45.100 0.007 0.000 0.796 25 G HN 0.222 8.372 8.290 0.005 0.144 0.532 26 V N 2.527 122.444 119.914 0.005 0.000 2.488 26 V HA -0.126 3.998 4.120 0.007 0.000 0.246 26 V C 1.740 177.839 176.094 0.009 0.000 1.046 26 V CA 2.147 64.451 62.300 0.006 0.000 1.053 26 V CB -0.060 31.764 31.823 0.003 0.000 0.679 26 V HN -0.529 7.662 8.190 0.003 0.000 0.458 27 L N -0.504 120.723 121.223 0.007 0.000 2.189 27 L HA -0.375 3.970 4.340 0.008 0.000 0.214 27 L C 1.348 178.227 176.870 0.015 0.000 1.097 27 L CA 2.825 57.669 54.840 0.008 0.000 0.764 27 L CB -1.848 40.212 42.059 0.002 0.000 0.900 27 L HN -0.234 7.985 8.230 0.004 0.013 0.436 28 A N -0.926 121.904 122.820 0.017 0.000 2.032 28 A HA -0.309 4.028 4.320 0.028 0.000 0.221 28 A C 2.566 180.169 177.584 0.031 0.000 1.165 28 A CA 2.754 54.806 52.037 0.025 0.000 0.645 28 A CB -1.048 17.966 19.000 0.023 0.000 0.807 28 A HN -0.523 7.612 8.150 0.014 0.024 0.453 29 L N -1.735 119.504 121.223 0.027 0.000 1.994 29 L HA -0.396 3.964 4.340 0.033 0.000 0.208 29 L C 1.892 178.787 176.870 0.043 0.000 1.071 29 L CA 2.827 57.686 54.840 0.032 0.000 0.745 29 L CB -0.496 41.578 42.059 0.024 0.000 0.892 29 L HN 0.155 8.268 8.230 0.021 0.130 0.431 30 A N -2.126 120.715 122.820 0.036 0.000 1.970 30 A HA -0.144 4.210 4.320 0.057 0.000 0.216 30 A C 1.999 179.609 177.584 0.043 0.000 1.170 30 A CA 2.475 54.536 52.037 0.039 0.000 0.645 30 A CB -0.454 18.557 19.000 0.018 0.000 0.816 30 A HN -0.759 7.406 8.150 0.026 0.000 0.447 31 I N -3.071 117.520 120.570 0.034 0.000 2.277 31 I HA -0.230 3.952 4.170 0.021 0.000 0.243 31 I C 3.148 179.303 176.117 0.065 0.000 1.094 31 I CA 3.022 64.343 61.300 0.034 0.000 1.393 31 I CB -0.213 37.799 38.000 0.019 0.000 1.078 31 I HN 0.853 8.952 8.210 0.029 0.129 0.417 32 G N 0.267 109.110 108.800 0.071 0.000 2.475 32 G HA2 -0.304 3.708 3.960 0.087 0.000 0.220 32 G HA3 -0.304 3.710 3.960 0.090 0.000 0.220 32 G C 1.363 176.345 174.900 0.137 0.000 1.125 32 G CA 2.250 47.407 45.100 0.094 0.000 0.755 32 G HN -0.103 8.107 8.290 0.058 0.114 0.565 33 L N 0.070 121.374 121.223 0.134 0.000 2.189 33 L HA -0.270 4.199 4.340 0.216 0.000 0.214 33 L C 2.394 179.420 176.870 0.260 0.000 1.097 33 L CA 2.561 57.516 54.840 0.192 0.000 0.764 33 L CB -1.047 41.112 42.059 0.167 0.000 0.900 33 L HN -0.141 8.065 8.230 0.102 0.086 0.436 34 S N -0.342 115.459 115.700 0.169 0.000 2.402 34 S HA -0.216 4.356 4.470 0.171 0.000 0.229 34 S C 1.740 176.476 174.600 0.226 0.000 1.021 34 S CA 3.242 61.537 58.200 0.157 0.000 0.974 34 S CB -0.737 62.485 63.200 0.037 0.000 0.800 34 S HN 0.567 8.718 8.310 0.114 0.227 0.484 35 A N 0.812 123.743 122.820 0.185 0.000 1.874 35 A HA -0.093 4.283 4.320 0.095 0.000 0.214 35 A C 1.477 179.230 177.584 0.281 0.000 1.189 35 A CA 2.686 54.829 52.037 0.175 0.000 0.615 35 A CB -0.821 18.290 19.000 0.185 0.000 0.830 35 A HN 0.202 8.292 8.150 0.166 0.159 0.443 36 A N -2.194 120.839 122.820 0.355 0.000 2.019 36 A HA -0.174 4.554 4.320 0.679 0.000 0.219 36 A C 1.730 179.520 177.584 0.343 0.000 1.164 36 A CA 2.460 54.749 52.037 0.419 0.000 0.644 36 A CB -0.705 18.449 19.000 0.256 0.000 0.805 36 A HN 0.419 8.536 8.150 0.279 0.200 0.449 37 W N -1.639 119.737 121.300 0.126 0.000 2.402 37 W HA -0.316 4.399 4.660 0.091 0.000 0.286 37 W C 1.020 177.549 176.519 0.016 0.000 1.221 37 W CA 4.053 61.440 57.345 0.069 0.000 1.257 37 W CB 0.200 29.679 29.460 0.032 0.000 1.120 37 W HN 0.550 8.789 8.180 0.410 0.187 0.551 38 K N -1.625 118.810 120.400 0.058 0.000 2.020 38 K HA -0.502 3.744 4.320 -0.123 0.000 0.212 38 K C 2.447 178.819 176.600 -0.381 0.000 1.050 38 K CA 3.693 59.845 56.287 -0.226 0.000 0.929 38 K CB -0.350 31.843 32.500 -0.511 0.000 0.714 38 K HN -0.237 7.943 8.250 0.143 0.156 0.443 39 Y N -3.126 117.122 120.300 -0.086 0.000 2.315 39 Y HA -0.370 3.909 4.550 -0.451 0.000 0.288 39 Y C 1.688 177.514 175.900 -0.123 0.000 1.154 39 Y CA 2.644 60.680 58.100 -0.107 0.000 1.229 39 Y CB -1.127 37.530 38.460 0.328 0.000 0.980 39 Y HN -0.649 7.521 8.280 -0.183 0.000 0.540 40 A N -1.635 121.144 122.820 -0.067 0.000 1.873 40 A HA -0.302 4.025 4.320 0.013 0.000 0.218 40 A C 1.544 178.960 177.584 -0.280 0.000 1.193 40 A CA 2.962 54.874 52.037 -0.209 0.000 0.629 40 A CB -0.931 17.684 19.000 -0.642 0.000 0.826 40 A HN -0.542 7.409 8.150 -0.084 0.148 0.447 41 K N -3.295 116.848 120.400 -0.427 0.000 2.228 41 K HA -0.185 3.961 4.320 -0.290 0.000 0.202 41 K C 2.778 179.193 176.600 -0.310 0.000 1.051 41 K CA 2.497 58.577 56.287 -0.344 0.000 0.960 41 K CB -0.031 32.265 32.500 -0.340 0.000 0.743 41 K HN -0.605 7.263 8.250 -0.509 0.077 0.458 42 R N -0.920 119.290 120.500 -0.484 0.000 2.115 42 R HA -0.215 3.909 4.340 -0.360 0.000 0.226 42 R C 2.382 178.332 176.300 -0.584 0.000 1.100 42 R CA 3.203 58.956 56.100 -0.577 0.000 0.980 42 R CB -0.249 29.617 30.300 -0.723 0.000 0.875 42 R HN -0.413 7.448 8.270 -0.535 0.089 0.445 43 F N -1.347 118.589 119.950 -0.023 0.000 2.293 43 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 43 F C 1.918 177.701 175.800 -0.028 0.000 1.086 43 F CA 2.840 60.831 58.000 -0.014 0.000 1.375 43 F CB -0.800 38.194 39.000 -0.011 0.000 1.045 43 F HN -0.717 6.982 8.300 -1.002 0.000 0.516 44 L N -2.008 119.217 121.223 0.003 0.000 2.095 44 L HA -0.235 4.116 4.340 0.020 0.000 0.204 44 L C 1.441 178.282 176.870 -0.047 0.000 1.080 44 L CA 2.251 57.080 54.840 -0.019 0.000 0.759 44 L CB -0.173 41.851 42.059 -0.058 0.000 0.914 44 L HN -0.488 7.574 8.230 -0.087 0.116 0.439 45 K N -1.972 118.364 120.400 -0.107 0.000 2.228 45 K HA -0.105 4.171 4.320 -0.074 0.000 0.202 45 K C 1.239 177.791 176.600 -0.080 0.000 1.051 45 K CA 0.541 56.766 56.287 -0.104 0.000 0.960 45 K CB 0.435 32.848 32.500 -0.145 0.000 0.743 45 K HN -0.363 7.591 8.250 -0.163 0.199 0.458 46 G N 0.000 108.754 108.800 -0.077 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 46 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 46 G HN 0.000 8.122 8.290 -0.100 0.108 0.925