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 2q7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 0.918 120.518 119.600 0.000 0.000 2.254 2 M HA -0.013 4.473 4.480 0.009 0.000 0.265 2 M C 1.509 177.809 176.300 0.000 0.000 1.066 2 M CA 1.640 56.940 55.300 0.000 0.000 1.123 2 M CB 0.078 32.679 32.600 0.000 0.000 1.388 2 M HN 0.081 nan 8.290 nan 0.000 0.425 3 K N -0.002 120.398 120.400 0.000 0.000 2.026 3 K HA -0.238 4.087 4.320 0.009 0.000 0.208 3 K C 1.993 178.593 176.600 0.001 0.000 1.048 3 K CA 1.556 57.844 56.287 0.000 0.000 0.929 3 K CB -0.299 32.202 32.500 0.000 0.000 0.713 3 K HN 0.416 nan 8.250 nan 0.000 0.439 4 Q N 1.203 121.004 119.800 0.000 0.000 2.124 4 Q HA -0.161 4.185 4.340 0.009 0.000 0.202 4 Q C 1.988 177.988 176.000 0.001 0.000 0.977 4 Q CA 1.280 57.084 55.803 0.001 0.000 0.850 4 Q CB -0.044 28.694 28.738 0.001 0.000 0.901 4 Q HN 0.307 nan 8.270 nan 0.000 0.429 5 I N 0.781 121.351 120.570 0.001 0.000 2.202 5 I HA -0.253 3.923 4.170 0.009 0.000 0.242 5 I C 2.178 178.295 176.117 0.001 0.000 1.091 5 I CA 1.460 62.761 61.300 0.001 0.000 1.368 5 I CB -0.189 37.812 38.000 0.001 0.000 1.058 5 I HN 0.256 nan 8.210 nan 0.000 0.410 6 E N 0.650 120.851 120.200 0.001 0.000 2.110 6 E HA -0.236 4.120 4.350 0.009 0.000 0.193 6 E C 1.725 178.326 176.600 0.001 0.000 0.988 6 E CA 1.374 57.775 56.400 0.001 0.000 0.804 6 E CB -0.037 29.664 29.700 0.001 0.000 0.745 6 E HN 0.440 nan 8.360 nan 0.000 0.458 7 D N 0.409 120.810 120.400 0.001 0.000 2.097 7 D HA -0.150 4.496 4.640 0.009 0.000 0.195 7 D C 1.816 178.116 176.300 0.001 0.000 0.989 7 D CA 1.026 55.026 54.000 0.001 0.000 0.827 7 D CB -0.127 40.673 40.800 0.001 0.000 0.966 7 D HN -0.008 nan 8.370 nan 0.000 0.456 8 K N 0.433 120.833 120.400 0.001 0.000 2.063 8 K HA -0.073 4.252 4.320 0.009 0.000 0.208 8 K C 2.160 178.760 176.600 0.001 0.000 1.048 8 K CA 0.772 57.059 56.287 0.001 0.000 0.928 8 K CB -0.152 32.348 32.500 0.001 0.000 0.713 8 K HN 0.090 nan 8.250 nan 0.000 0.442 9 I N 1.046 121.616 120.570 0.001 0.000 2.394 9 I HA -0.243 3.933 4.170 0.009 0.000 0.251 9 I C 2.302 178.420 176.117 0.001 0.000 1.136 9 I CA 1.393 62.694 61.300 0.001 0.000 1.425 9 I CB -0.299 37.702 38.000 0.001 0.000 1.079 9 I HN 0.368 nan 8.210 nan 0.000 0.425 10 E N 0.737 120.938 120.200 0.001 0.000 2.216 10 E HA -0.185 4.171 4.350 0.009 0.000 0.192 10 E C 1.662 178.263 176.600 0.001 0.000 0.988 10 E CA 0.711 57.111 56.400 0.001 0.000 0.834 10 E CB -0.103 29.598 29.700 0.001 0.000 0.772 10 E HN 0.370 nan 8.360 nan 0.000 0.479 11 E N 1.311 121.511 120.200 0.001 0.000 2.047 11 E HA -0.103 4.253 4.350 0.009 0.000 0.191 11 E C 2.256 178.857 176.600 0.001 0.000 0.987 11 E CA 0.841 57.242 56.400 0.001 0.000 0.799 11 E CB -0.262 29.439 29.700 0.001 0.000 0.752 11 E HN 0.424 nan 8.360 nan 0.000 0.449 12 I N 1.148 121.719 120.570 0.001 0.000 2.163 12 I HA -0.297 3.879 4.170 0.009 0.000 0.243 12 I C 2.613 178.731 176.117 0.001 0.000 1.085 12 I CA 1.430 62.731 61.300 0.001 0.000 1.347 12 I CB -0.236 37.764 38.000 0.001 0.000 1.044 12 I HN 0.136 nan 8.210 nan 0.000 0.408 13 E N 0.349 120.550 120.200 0.001 0.000 2.085 13 E HA -0.271 4.085 4.350 0.009 0.000 0.194 13 E C 2.291 178.892 176.600 0.002 0.000 0.994 13 E CA 1.674 58.075 56.400 0.001 0.000 0.801 13 E CB -0.026 29.674 29.700 0.001 0.000 0.743 13 E HN 0.395 nan 8.360 nan 0.000 0.453 14 S N 0.226 115.927 115.700 0.002 0.000 2.348 14 S HA -0.206 4.270 4.470 0.009 0.000 0.221 14 S C 1.862 176.463 174.600 0.002 0.000 1.033 14 S CA 1.608 59.809 58.200 0.002 0.000 1.010 14 S CB -0.165 63.036 63.200 0.002 0.000 0.891 14 S HN 0.184 nan 8.310 nan 0.000 0.442 15 K N 0.446 120.847 120.400 0.002 0.000 2.103 15 K HA -0.153 4.173 4.320 0.009 0.000 0.207 15 K C 2.561 179.162 176.600 0.002 0.000 1.048 15 K CA 1.633 57.921 56.287 0.002 0.000 0.930 15 K CB -0.229 32.272 32.500 0.002 0.000 0.716 15 K HN 0.590 nan 8.250 nan 0.000 0.444 16 Q N 1.197 120.998 119.800 0.002 0.000 2.123 16 Q HA -0.135 4.211 4.340 0.009 0.000 0.199 16 Q C 1.578 177.580 176.000 0.002 0.000 0.966 16 Q CA 1.316 57.121 55.803 0.002 0.000 0.845 16 Q CB 0.229 28.968 28.738 0.002 0.000 0.907 16 Q HN 0.178 nan 8.270 nan 0.000 0.439 17 K N 0.735 121.136 120.400 0.002 0.000 2.057 17 K HA -0.186 4.140 4.320 0.009 0.000 0.207 17 K C 2.136 178.738 176.600 0.003 0.000 1.049 17 K CA 1.773 58.062 56.287 0.003 0.000 0.931 17 K CB -0.095 32.406 32.500 0.002 0.000 0.714 17 K HN 0.301 nan 8.250 nan 0.000 0.440 18 K N 0.878 121.280 120.400 0.003 0.000 2.148 18 K HA -0.068 4.258 4.320 0.009 0.000 0.204 18 K C 1.986 178.589 176.600 0.004 0.000 1.050 18 K CA 1.145 57.434 56.287 0.003 0.000 0.942 18 K CB -0.235 32.267 32.500 0.003 0.000 0.724 18 K HN 0.048 nan 8.250 nan 0.000 0.446 19 I N 2.042 122.614 120.570 0.003 0.000 2.179 19 I HA -0.234 3.942 4.170 0.009 0.000 0.242 19 I C 2.251 178.371 176.117 0.004 0.000 1.088 19 I CA 1.534 62.836 61.300 0.004 0.000 1.357 19 I CB -0.250 37.752 38.000 0.003 0.000 1.051 19 I HN 0.283 nan 8.210 nan 0.000 0.409 20 E N 0.682 120.884 120.200 0.004 0.000 2.085 20 E HA -0.225 4.130 4.350 0.009 0.000 0.194 20 E C 1.918 178.521 176.600 0.005 0.000 0.994 20 E CA 1.287 57.689 56.400 0.004 0.000 0.801 20 E CB -0.117 29.585 29.700 0.003 0.000 0.743 20 E HN 0.443 nan 8.360 nan 0.000 0.453 21 N N 0.706 119.409 118.700 0.005 0.000 2.084 21 N HA -0.149 4.597 4.740 0.009 0.000 0.190 21 N C 1.657 177.171 175.510 0.007 0.000 1.030 21 N CA 0.877 53.930 53.050 0.006 0.000 0.849 21 N CB -0.167 38.323 38.487 0.005 0.000 1.012 21 N HN 0.113 nan 8.380 nan 0.000 0.423 22 E N 0.820 121.024 120.200 0.006 0.000 2.110 22 E HA -0.056 4.299 4.350 0.009 0.000 0.193 22 E C 2.195 178.800 176.600 0.008 0.000 0.988 22 E CA 0.357 56.761 56.400 0.007 0.000 0.804 22 E CB -0.271 29.432 29.700 0.006 0.000 0.745 22 E HN 0.428 nan 8.360 nan 0.000 0.458 23 I N 0.932 121.506 120.570 0.007 0.000 2.208 23 I HA -0.289 3.887 4.170 0.009 0.000 0.245 23 I C 2.429 178.552 176.117 0.009 0.000 1.097 23 I CA 1.137 62.442 61.300 0.008 0.000 1.363 23 I CB -0.315 37.689 38.000 0.006 0.000 1.051 23 I HN 0.009 nan 8.210 nan 0.000 0.413 24 A N 0.932 123.757 122.820 0.009 0.000 1.908 24 A HA -0.228 4.097 4.320 0.009 0.000 0.218 24 A C 2.374 179.966 177.584 0.014 0.000 1.181 24 A CA 1.639 53.682 52.037 0.011 0.000 0.627 24 A CB -0.589 18.417 19.000 0.010 0.000 0.818 24 A HN 0.334 nan 8.150 nan 0.000 0.445 25 R N -0.544 119.964 120.500 0.013 0.000 2.073 25 R HA -0.057 4.288 4.340 0.009 0.000 0.234 25 R C 2.019 178.330 176.300 0.018 0.000 1.134 25 R CA 1.618 57.727 56.100 0.016 0.000 0.952 25 R CB -0.557 29.750 30.300 0.013 0.000 0.850 25 R HN 0.563 nan 8.270 nan 0.000 0.433 26 I N 1.192 121.772 120.570 0.015 0.000 2.208 26 I HA -0.322 3.853 4.170 0.009 0.000 0.245 26 I C 2.097 178.226 176.117 0.020 0.000 1.097 26 I CA 1.565 62.874 61.300 0.016 0.000 1.363 26 I CB -0.208 37.800 38.000 0.013 0.000 1.051 26 I HN 0.153 nan 8.210 nan 0.000 0.413 27 K N 0.567 120.979 120.400 0.019 0.000 2.057 27 K HA -0.159 4.167 4.320 0.009 0.000 0.207 27 K C 2.159 178.777 176.600 0.030 0.000 1.049 27 K CA 1.118 57.418 56.287 0.021 0.000 0.931 27 K CB -0.089 32.420 32.500 0.015 0.000 0.714 27 K HN 0.190 nan 8.250 nan 0.000 0.440 28 K N 0.733 121.153 120.400 0.033 0.000 2.026 28 K HA -0.142 4.184 4.320 0.009 0.000 0.208 28 K C 2.159 178.795 176.600 0.059 0.000 1.048 28 K CA 0.910 57.226 56.287 0.048 0.000 0.929 28 K CB -0.389 32.138 32.500 0.044 0.000 0.713 28 K HN 0.073 nan 8.250 nan 0.000 0.439 29 L N 1.546 122.795 121.223 0.044 0.000 2.046 29 L HA -0.135 4.211 4.340 0.009 0.000 0.208 29 L C 2.217 179.117 176.870 0.050 0.000 1.077 29 L CA 1.286 56.151 54.840 0.042 0.000 0.747 29 L CB -0.735 41.340 42.059 0.027 0.000 0.896 29 L HN 0.046 nan 8.230 nan 0.000 0.432 30 L N -0.410 120.839 121.223 0.044 0.000 2.079 30 L HA -0.251 4.095 4.340 0.009 0.000 0.210 30 L C 2.617 179.526 176.870 0.065 0.000 1.081 30 L CA 2.129 56.996 54.840 0.045 0.000 0.752 30 L CB -0.786 41.292 42.059 0.032 0.000 0.896 30 L HN 0.594 nan 8.230 nan 0.000 0.433 31 Q N -0.795 119.050 119.800 0.075 0.000 2.079 31 Q HA -0.194 4.151 4.340 0.009 0.000 0.200 31 Q C 2.236 178.352 176.000 0.193 0.000 0.974 31 Q CA 1.776 57.638 55.803 0.098 0.000 0.840 31 Q CB -0.171 28.614 28.738 0.079 0.000 0.898 31 Q HN 0.611 nan 8.270 nan 0.000 0.430 32 L N 0.629 121.969 121.223 0.195 0.000 2.083 32 L HA -0.155 4.190 4.340 0.009 0.000 0.209 32 L C 2.775 179.735 176.870 0.151 0.000 1.083 32 L CA 1.749 56.718 54.840 0.215 0.000 0.752 32 L CB -0.784 41.336 42.059 0.102 0.000 0.899 32 L HN 0.449 nan 8.230 nan 0.000 0.433 33 T N -3.843 110.774 114.554 0.105 0.000 2.942 33 T HA -0.042 4.314 4.350 0.009 0.000 0.265 33 T C 1.806 176.566 174.700 0.099 0.000 1.062 33 T CA 0.656 62.800 62.100 0.074 0.000 1.139 33 T CB -0.370 68.526 68.868 0.047 0.000 0.883 33 T HN 0.051 nan 8.240 nan 0.000 0.468 34 V N -0.052 119.933 119.914 0.119 0.000 2.407 34 V HA -0.062 4.064 4.120 0.009 0.000 0.248 34 V C 2.292 178.500 176.094 0.190 0.000 1.055 34 V CA 1.473 63.841 62.300 0.114 0.000 1.049 34 V CB -0.737 31.131 31.823 0.075 0.000 0.662 34 V HN 0.643 nan 8.190 nan 0.000 0.455 35 W N 1.380 122.680 121.300 -0.000 0.000 2.413 35 W HA -0.001 4.659 4.660 -0.000 0.000 0.315 35 W C 2.412 178.931 176.519 -0.000 0.000 1.186 35 W CA 1.624 58.969 57.345 -0.000 0.000 1.326 35 W CB -1.211 28.249 29.460 -0.000 0.000 1.153 35 W HN 0.281 nan 8.180 nan 0.000 0.489 36 G N 1.236 110.114 108.800 0.131 0.000 2.574 36 G HA2 -0.340 3.626 3.960 0.009 0.000 0.220 36 G HA3 -0.340 3.626 3.960 0.009 0.000 0.220 36 G C 1.709 176.635 174.900 0.043 0.000 1.173 36 G CA 1.833 46.931 45.100 -0.003 0.000 0.772 36 G HN 0.329 nan 8.290 nan 0.000 0.585 37 I N 0.327 120.938 120.570 0.068 0.000 2.226 37 I HA -0.160 4.016 4.170 0.009 0.000 0.245 37 I C 2.846 179.004 176.117 0.069 0.000 1.100 37 I CA 1.370 62.704 61.300 0.057 0.000 1.374 37 I CB -0.145 37.887 38.000 0.052 0.000 1.057 37 I HN 0.123 nan 8.210 nan 0.000 0.413 38 K N 0.263 120.727 120.400 0.106 0.000 2.063 38 K HA -0.237 4.089 4.320 0.009 0.000 0.208 38 K C 2.170 178.835 176.600 0.109 0.000 1.048 38 K CA 1.453 57.805 56.287 0.108 0.000 0.928 38 K CB -0.154 32.424 32.500 0.131 0.000 0.713 38 K HN 0.405 nan 8.250 nan 0.000 0.442 39 Q N 0.561 120.438 119.800 0.127 0.000 2.061 39 Q HA -0.165 4.180 4.340 0.009 0.000 0.204 39 Q C 2.227 178.252 176.000 0.041 0.000 0.984 39 Q CA 1.381 57.232 55.803 0.079 0.000 0.846 39 Q CB -0.208 28.551 28.738 0.036 0.000 0.902 39 Q HN 0.306 nan 8.270 nan 0.000 0.421 40 L N 0.463 121.704 121.223 0.031 0.000 2.042 40 L HA -0.269 4.077 4.340 0.009 0.000 0.210 40 L C 2.530 179.414 176.870 0.023 0.000 1.076 40 L CA 1.399 56.251 54.840 0.020 0.000 0.749 40 L CB -0.417 41.651 42.059 0.015 0.000 0.893 40 L HN 0.296 nan 8.230 nan 0.000 0.432 41 Q N -0.495 119.323 119.800 0.031 0.000 2.096 41 Q HA -0.212 4.134 4.340 0.009 0.000 0.204 41 Q C 2.402 178.417 176.000 0.026 0.000 0.982 41 Q CA 1.785 57.605 55.803 0.027 0.000 0.850 41 Q CB -0.256 28.501 28.738 0.031 0.000 0.901 41 Q HN 0.580 nan 8.270 nan 0.000 0.422 42 A N 0.698 123.537 122.820 0.033 0.000 1.930 42 A HA -0.163 4.163 4.320 0.009 0.000 0.217 42 A C 1.971 179.569 177.584 0.023 0.000 1.175 42 A CA 1.278 53.333 52.037 0.030 0.000 0.627 42 A CB -0.339 18.685 19.000 0.040 0.000 0.815 42 A HN 0.198 nan 8.150 nan 0.000 0.443 43 R N -0.682 119.831 120.500 0.021 0.000 2.127 43 R HA 0.110 4.456 4.340 0.009 0.000 0.217 43 R C 1.649 177.956 176.300 0.011 0.000 1.074 43 R CA 1.101 57.210 56.100 0.015 0.000 0.991 43 R CB -0.188 30.119 30.300 0.012 0.000 0.895 43 R HN 0.536 nan 8.270 nan 0.000 0.450 44 I N 0.697 121.274 120.570 0.012 0.000 2.585 44 I HA -0.056 4.120 4.170 0.009 0.000 0.254 44 I C 0.883 177.005 176.117 0.009 0.000 1.129 44 I CA 0.304 61.609 61.300 0.009 0.000 1.455 44 I CB 0.138 38.143 38.000 0.009 0.000 1.111 44 I HN 0.025 nan 8.210 nan 0.000 0.433 45 L N 0.000 121.230 121.223 0.012 0.000 2.949 45 L HA 0.000 4.346 4.340 0.009 0.000 0.249 45 L CA 0.000 54.846 54.840 0.011 0.000 0.813 45 L CB 0.000 42.066 42.059 0.012 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502