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 1a92_1_C DATA FIRST_RESID 12 DATA SEQUENCE GREDILEQWV SGRKKLEELE RDLRKLKKKI KKLEEDNPWL GNIKGIIGKY 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.898 174.900 -0.004 0.000 0.946 12 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 13 R N -0.465 120.028 120.500 -0.011 0.000 2.105 13 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 13 R C 2.272 178.568 176.300 -0.007 0.000 1.135 13 R CA 1.834 57.922 56.100 -0.019 0.000 0.967 13 R CB -0.073 30.210 30.300 -0.029 0.000 0.861 13 R HN 0.639 nan 8.270 nan 0.000 0.442 14 E N 1.437 121.638 120.200 0.002 0.000 2.051 14 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 14 E C 1.501 178.116 176.600 0.025 0.000 0.991 14 E CA 2.048 58.456 56.400 0.013 0.000 0.799 14 E CB -0.282 29.425 29.700 0.012 0.000 0.748 14 E HN 0.251 nan 8.360 nan 0.000 0.449 15 D N -0.612 119.800 120.400 0.021 0.000 2.097 15 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 15 D C 1.869 178.194 176.300 0.042 0.000 0.989 15 D CA 1.706 55.724 54.000 0.028 0.000 0.827 15 D CB -0.102 40.710 40.800 0.021 0.000 0.966 15 D HN 0.243 nan 8.370 nan 0.000 0.456 16 I N 0.457 121.046 120.570 0.032 0.000 2.208 16 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 16 I C 2.414 178.582 176.117 0.085 0.000 1.097 16 I CA 0.700 62.025 61.300 0.042 0.000 1.363 16 I CB -1.143 36.857 38.000 -0.000 0.000 1.051 16 I HN 0.256 nan 8.210 nan 0.000 0.413 17 L N 1.006 122.268 121.223 0.064 0.000 2.046 17 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 17 L C 2.545 179.529 176.870 0.190 0.000 1.077 17 L CA 1.896 56.809 54.840 0.123 0.000 0.747 17 L CB -0.769 41.331 42.059 0.069 0.000 0.896 17 L HN 0.168 nan 8.230 nan 0.000 0.432 18 E N -0.394 119.876 120.200 0.117 0.000 2.058 18 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 18 E C 2.109 178.771 176.600 0.104 0.000 0.997 18 E CA 1.671 58.129 56.400 0.096 0.000 0.801 18 E CB -0.100 29.636 29.700 0.059 0.000 0.746 18 E HN 0.684 nan 8.360 nan 0.000 0.450 19 Q N -1.050 118.818 119.800 0.114 0.000 2.050 19 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 19 Q C 2.003 178.093 176.000 0.149 0.000 0.980 19 Q CA 1.759 57.627 55.803 0.108 0.000 0.840 19 Q CB -0.385 28.415 28.738 0.104 0.000 0.898 19 Q HN 0.349 nan 8.270 nan 0.000 0.424 20 W N 0.566 121.866 121.300 -0.000 0.000 2.379 20 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 20 W C 1.946 178.464 176.519 -0.000 0.000 1.200 20 W CA 1.257 58.601 57.345 -0.000 0.000 1.297 20 W CB -0.319 29.141 29.460 -0.000 0.000 1.140 20 W HN -0.170 nan 8.180 nan 0.000 0.507 21 V N 0.312 120.321 119.914 0.160 0.000 2.343 21 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 21 V C 2.361 178.387 176.094 -0.113 0.000 1.051 21 V CA 2.285 64.554 62.300 -0.052 0.000 1.036 21 V CB -1.226 30.662 31.823 0.109 0.000 0.654 21 V HN 0.165 nan 8.190 nan 0.000 0.451 22 S N 0.475 116.154 115.700 -0.035 0.000 2.368 22 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 22 S C 2.062 176.614 174.600 -0.079 0.000 1.029 22 S CA 1.321 59.496 58.200 -0.042 0.000 0.988 22 S CB -0.628 62.569 63.200 -0.006 0.000 0.838 22 S HN 0.693 nan 8.310 nan 0.000 0.462 23 G N 1.396 110.141 108.800 -0.092 0.000 2.408 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 23 G C 1.491 176.279 174.900 -0.186 0.000 1.150 23 G CA 0.313 45.347 45.100 -0.110 0.000 0.776 23 G HN 0.376 nan 8.290 nan 0.000 0.542 24 R N 0.004 120.312 120.500 -0.320 0.000 2.092 24 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 24 R C 2.522 178.687 176.300 -0.226 0.000 1.119 24 R CA 1.287 57.164 56.100 -0.372 0.000 0.970 24 R CB -0.182 29.730 30.300 -0.646 0.000 0.864 24 R HN 0.305 nan 8.270 nan 0.000 0.440 25 K N 0.900 121.193 120.400 -0.178 0.000 2.025 25 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 25 K C 2.028 178.575 176.600 -0.088 0.000 1.049 25 K CA 1.474 57.694 56.287 -0.113 0.000 0.933 25 K CB 0.064 32.515 32.500 -0.082 0.000 0.714 25 K HN -0.181 nan 8.250 nan 0.000 0.438 26 K N 1.370 121.721 120.400 -0.082 0.000 2.026 26 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 26 K C 2.011 178.573 176.600 -0.063 0.000 1.048 26 K CA 1.242 57.493 56.287 -0.061 0.000 0.929 26 K CB -0.531 31.938 32.500 -0.051 0.000 0.713 26 K HN 0.216 nan 8.250 nan 0.000 0.439 27 L N 0.587 121.760 121.223 -0.083 0.000 2.012 27 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 27 L C 2.648 179.478 176.870 -0.067 0.000 1.073 27 L CA 2.370 57.164 54.840 -0.076 0.000 0.748 27 L CB -0.718 41.281 42.059 -0.100 0.000 0.891 27 L HN 0.535 nan 8.230 nan 0.000 0.431 28 E N 0.451 120.604 120.200 -0.078 0.000 2.077 28 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 28 E C 1.798 178.370 176.600 -0.047 0.000 0.989 28 E CA 1.563 57.924 56.400 -0.064 0.000 0.800 28 E CB -0.850 28.808 29.700 -0.071 0.000 0.746 28 E HN 0.845 nan 8.360 nan 0.000 0.452 29 E N 0.077 120.249 120.200 -0.046 0.000 2.152 29 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 29 E C 2.310 178.891 176.600 -0.030 0.000 0.983 29 E CA 0.929 57.309 56.400 -0.035 0.000 0.818 29 E CB -0.305 29.376 29.700 -0.032 0.000 0.758 29 E HN 0.489 nan 8.360 nan 0.000 0.467 30 L N 0.989 122.193 121.223 -0.033 0.000 2.056 30 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 30 L C 2.500 179.355 176.870 -0.025 0.000 1.078 30 L CA 1.500 56.324 54.840 -0.027 0.000 0.749 30 L CB -0.279 41.763 42.059 -0.028 0.000 0.901 30 L HN 0.179 nan 8.230 nan 0.000 0.433 31 E N -0.455 119.728 120.200 -0.029 0.000 2.106 31 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 31 E C 2.227 178.813 176.600 -0.023 0.000 0.984 31 E CA 0.676 57.060 56.400 -0.026 0.000 0.806 31 E CB 0.008 29.690 29.700 -0.030 0.000 0.750 31 E HN 0.319 nan 8.360 nan 0.000 0.458 32 R N 1.105 121.590 120.500 -0.025 0.000 2.070 32 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 32 R C 1.532 177.820 176.300 -0.019 0.000 1.137 32 R CA 1.978 58.065 56.100 -0.022 0.000 0.945 32 R CB -0.062 30.225 30.300 -0.023 0.000 0.845 32 R HN 0.036 nan 8.270 nan 0.000 0.430 33 D N 0.776 121.164 120.400 -0.019 0.000 2.123 33 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 33 D C 1.846 178.136 176.300 -0.017 0.000 0.992 33 D CA 0.805 54.795 54.000 -0.017 0.000 0.833 33 D CB -0.234 40.556 40.800 -0.017 0.000 0.954 33 D HN 0.160 nan 8.370 nan 0.000 0.455 34 L N 1.058 122.271 121.223 -0.017 0.000 2.046 34 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 34 L C 2.211 179.071 176.870 -0.017 0.000 1.077 34 L CA 1.551 56.381 54.840 -0.017 0.000 0.747 34 L CB -0.410 41.639 42.059 -0.017 0.000 0.896 34 L HN -0.081 nan 8.230 nan 0.000 0.432 35 R N -0.637 119.853 120.500 -0.017 0.000 2.073 35 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 35 R C 2.220 178.510 176.300 -0.017 0.000 1.134 35 R CA 1.513 57.603 56.100 -0.017 0.000 0.952 35 R CB -0.238 30.052 30.300 -0.016 0.000 0.850 35 R HN 0.393 nan 8.270 nan 0.000 0.433 36 K N 0.361 120.752 120.400 -0.016 0.000 2.057 36 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 36 K C 2.065 178.655 176.600 -0.017 0.000 1.050 36 K CA 0.907 57.185 56.287 -0.016 0.000 0.935 36 K CB -0.219 32.272 32.500 -0.015 0.000 0.715 36 K HN 0.014 nan 8.250 nan 0.000 0.439 37 L N 2.061 123.274 121.223 -0.017 0.000 2.056 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 37 L C 1.858 178.715 176.870 -0.021 0.000 1.078 37 L CA 1.774 56.603 54.840 -0.018 0.000 0.749 37 L CB -0.231 41.818 42.059 -0.016 0.000 0.901 37 L HN 0.006 nan 8.230 nan 0.000 0.433 38 K N -0.407 119.980 120.400 -0.021 0.000 2.097 38 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 38 K C 2.269 178.853 176.600 -0.025 0.000 1.049 38 K CA 1.861 58.135 56.287 -0.023 0.000 0.933 38 K CB -0.240 32.248 32.500 -0.020 0.000 0.717 38 K HN 0.427 nan 8.250 nan 0.000 0.442 39 K N 1.979 122.365 120.400 -0.023 0.000 2.057 39 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 39 K C 1.842 178.426 176.600 -0.027 0.000 1.050 39 K CA 1.751 58.024 56.287 -0.023 0.000 0.935 39 K CB -0.485 32.004 32.500 -0.019 0.000 0.715 39 K HN 0.145 nan 8.250 nan 0.000 0.439 40 K N -0.203 120.182 120.400 -0.025 0.000 2.057 40 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 40 K C 2.185 178.763 176.600 -0.037 0.000 1.049 40 K CA 1.498 57.769 56.287 -0.027 0.000 0.931 40 K CB -0.297 32.190 32.500 -0.022 0.000 0.714 40 K HN 0.434 nan 8.250 nan 0.000 0.440 41 I N 0.772 121.319 120.570 -0.039 0.000 2.286 41 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 41 I C 2.544 178.624 176.117 -0.062 0.000 1.104 41 I CA 1.047 62.316 61.300 -0.051 0.000 1.397 41 I CB -0.182 37.791 38.000 -0.045 0.000 1.072 41 I HN 0.178 nan 8.210 nan 0.000 0.417 42 K N 1.527 121.897 120.400 -0.051 0.000 2.057 42 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 42 K C 2.243 178.808 176.600 -0.059 0.000 1.049 42 K CA 1.611 57.866 56.287 -0.053 0.000 0.931 42 K CB -0.045 32.431 32.500 -0.040 0.000 0.714 42 K HN 0.143 nan 8.250 nan 0.000 0.440 43 K N 0.391 120.761 120.400 -0.051 0.000 2.097 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 43 K C 2.078 178.639 176.600 -0.065 0.000 1.050 43 K CA 0.887 57.145 56.287 -0.048 0.000 0.938 43 K CB -0.065 32.414 32.500 -0.035 0.000 0.718 43 K HN 0.060 nan 8.250 nan 0.000 0.442 44 L N 2.260 123.437 121.223 -0.077 0.000 2.046 44 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 44 L C 1.847 178.616 176.870 -0.169 0.000 1.077 44 L CA 1.815 56.591 54.840 -0.107 0.000 0.747 44 L CB -0.481 41.517 42.059 -0.102 0.000 0.896 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 E N -1.071 119.033 120.200 -0.160 0.000 2.152 45 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 45 E C 1.955 178.458 176.600 -0.162 0.000 0.983 45 E CA 0.975 57.258 56.400 -0.194 0.000 0.818 45 E CB 0.017 29.632 29.700 -0.143 0.000 0.758 45 E HN 0.595 nan 8.360 nan 0.000 0.467 46 E N 0.683 120.817 120.200 -0.110 0.000 2.107 46 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 46 E C 1.351 177.907 176.600 -0.074 0.000 0.982 46 E CA 0.790 57.143 56.400 -0.078 0.000 0.809 46 E CB 0.144 29.812 29.700 -0.054 0.000 0.756 46 E HN 0.138 nan 8.360 nan 0.000 0.459 47 D N 0.325 120.677 120.400 -0.079 0.000 2.317 47 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 47 D C 0.093 176.354 176.300 -0.065 0.000 0.966 47 D CA 0.666 54.635 54.000 -0.051 0.000 0.876 47 D CB 0.096 40.875 40.800 -0.035 0.000 0.927 47 D HN 0.048 nan 8.370 nan 0.000 0.519 48 N N 0.524 119.111 118.700 -0.188 0.000 2.750 48 N HA 0.128 4.868 4.740 -0.000 0.000 0.253 48 N C -2.228 172.942 175.510 -0.566 0.000 1.408 48 N CA -0.982 51.834 53.050 -0.390 0.000 0.780 48 N CB 2.206 40.311 38.487 -0.636 0.000 1.191 48 N HN -0.101 nan 8.380 nan 0.000 0.511 49 P HA -0.150 nan 4.420 nan 0.000 0.218 49 P C 1.588 178.830 177.300 -0.098 0.000 1.146 49 P CA 1.067 64.089 63.100 -0.131 0.000 0.813 49 P CB -0.109 31.588 31.700 -0.005 0.000 0.778 50 W N -0.894 120.402 121.300 -0.006 0.000 2.468 50 W HA -0.027 4.633 4.660 -0.000 0.000 0.262 50 W C 1.087 177.602 176.519 -0.007 0.000 1.241 50 W CA 0.252 57.593 57.345 -0.006 0.000 1.232 50 W CB -1.718 27.738 29.460 -0.005 0.000 1.124 50 W HN -0.030 nan 8.180 nan 0.000 0.597 51 L N 1.636 122.583 121.223 -0.459 0.000 2.275 51 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 51 L C 2.866 179.663 176.870 -0.121 0.000 1.119 51 L CA 1.300 55.915 54.840 -0.375 0.000 0.790 51 L CB -1.153 40.556 42.059 -0.583 0.000 0.919 51 L HN 0.089 nan 8.230 nan 0.000 0.443 52 G N -0.109 108.638 108.800 -0.088 0.000 2.442 52 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 52 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 52 G C 1.424 176.324 174.900 -0.000 0.000 1.141 52 G CA 0.607 45.682 45.100 -0.041 0.000 0.763 52 G HN 0.330 nan 8.290 nan 0.000 0.554 53 N N 0.489 119.216 118.700 0.044 0.000 2.188 53 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 53 N C 2.244 177.786 175.510 0.053 0.000 1.018 53 N CA 0.616 53.700 53.050 0.056 0.000 0.858 53 N CB -0.121 38.421 38.487 0.093 0.000 0.989 53 N HN 0.332 nan 8.380 nan 0.000 0.426 54 I N 1.234 121.851 120.570 0.079 0.000 2.252 54 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 54 I C 2.450 178.580 176.117 0.023 0.000 1.102 54 I CA 0.970 62.313 61.300 0.070 0.000 1.385 54 I CB -0.129 37.938 38.000 0.111 0.000 1.064 54 I HN 0.091 nan 8.210 nan 0.000 0.414 55 K N 0.890 121.289 120.400 -0.001 0.000 2.063 55 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 55 K C 2.088 178.676 176.600 -0.019 0.000 1.048 55 K CA 1.657 57.933 56.287 -0.018 0.000 0.928 55 K CB -0.372 32.106 32.500 -0.035 0.000 0.713 55 K HN 0.415 nan 8.250 nan 0.000 0.442 56 G N 1.037 109.827 108.800 -0.017 0.000 2.422 56 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 56 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 56 G C 1.478 176.353 174.900 -0.042 0.000 1.146 56 G CA 0.752 45.835 45.100 -0.028 0.000 0.769 56 G HN 0.220 nan 8.290 nan 0.000 0.547 57 I N 1.408 121.963 120.570 -0.024 0.000 2.142 57 I HA -0.140 4.030 4.170 -0.000 0.000 0.240 57 I C 2.724 178.817 176.117 -0.041 0.000 1.078 57 I CA 1.359 62.641 61.300 -0.031 0.000 1.343 57 I CB -0.219 37.782 38.000 0.001 0.000 1.046 57 I HN 0.324 nan 8.210 nan 0.000 0.405 58 I N -1.508 119.052 120.570 -0.015 0.000 2.830 58 I HA 0.033 4.203 4.170 -0.000 0.000 0.263 58 I C 2.068 178.176 176.117 -0.015 0.000 1.230 58 I CA 1.322 62.621 61.300 -0.003 0.000 1.480 58 I CB -0.809 37.200 38.000 0.014 0.000 1.095 58 I HN 0.091 nan 8.210 nan 0.000 0.455 59 G N 1.244 110.022 108.800 -0.038 0.000 2.920 59 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 59 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 59 G C 1.477 176.322 174.900 -0.091 0.000 1.159 59 G CA 0.139 45.215 45.100 -0.041 0.000 0.784 59 G HN 0.410 nan 8.290 nan 0.000 0.535 60 K N -0.736 119.551 120.400 -0.188 0.000 2.077 60 K HA -0.180 4.140 4.320 -0.000 0.000 0.213 60 K C 0.220 176.554 176.600 -0.443 0.000 1.051 60 K CA 1.156 57.202 56.287 -0.402 0.000 0.929 60 K CB -0.203 31.887 32.500 -0.684 0.000 0.715 60 K HN 0.371 nan 8.250 nan 0.000 0.451 61 Y N 0.000 120.302 120.300 0.004 0.000 0.000 61 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 61 Y CA 0.000 58.102 58.100 0.003 0.000 0.000 61 Y CB 0.000 38.462 38.460 0.003 0.000 0.000 61 Y HN 0.000 nan 8.280 nan 0.000 0.000