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 1czq_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 0.942 120.542 119.600 -0.000 0.000 2.394 2 M HA 0.090 4.570 4.480 -0.000 0.000 0.264 2 M C 1.842 178.142 176.300 -0.000 0.000 1.073 2 M CA 1.372 56.672 55.300 -0.000 0.000 1.111 2 M CB -0.240 32.360 32.600 -0.000 0.000 1.401 2 M HN -0.061 nan 8.290 nan 0.000 0.448 3 K N 1.351 121.751 120.400 -0.000 0.000 2.103 3 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 3 K C 1.976 178.576 176.600 -0.000 0.000 1.048 3 K CA 1.822 58.109 56.287 -0.000 0.000 0.930 3 K CB -0.511 31.989 32.500 -0.000 0.000 0.716 3 K HN 0.583 nan 8.250 nan 0.000 0.444 4 Q N 0.710 120.509 119.800 -0.000 0.000 2.124 4 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 4 Q C 2.196 178.196 176.000 -0.000 0.000 0.977 4 Q CA 1.291 57.094 55.803 -0.000 0.000 0.850 4 Q CB -0.127 28.611 28.738 -0.000 0.000 0.901 4 Q HN 0.447 nan 8.270 nan 0.000 0.429 5 I N 0.774 121.344 120.570 -0.000 0.000 2.335 5 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 5 I C 1.916 178.032 176.117 -0.000 0.000 1.129 5 I CA 1.321 62.621 61.300 -0.000 0.000 1.402 5 I CB -0.204 37.796 38.000 -0.000 0.000 1.069 5 I HN 0.261 nan 8.210 nan 0.000 0.424 6 E N 0.596 120.796 120.200 -0.000 0.000 2.107 6 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 6 E C 1.580 178.180 176.600 -0.000 0.000 0.982 6 E CA 1.028 57.428 56.400 -0.000 0.000 0.809 6 E CB -0.042 29.658 29.700 -0.000 0.000 0.756 6 E HN 0.476 nan 8.360 nan 0.000 0.459 7 D N 1.368 121.768 120.400 -0.000 0.000 2.123 7 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 7 D C 1.920 178.220 176.300 -0.000 0.000 0.976 7 D CA 1.117 55.117 54.000 -0.000 0.000 0.831 7 D CB -0.194 40.606 40.800 -0.000 0.000 0.974 7 D HN 0.260 nan 8.370 nan 0.000 0.469 8 K N 0.922 121.322 120.400 -0.000 0.000 2.147 8 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 8 K C 2.239 178.839 176.600 -0.000 0.000 1.049 8 K CA 0.902 57.189 56.287 -0.000 0.000 0.936 8 K CB -0.374 32.126 32.500 -0.000 0.000 0.722 8 K HN 0.162 nan 8.250 nan 0.000 0.446 9 I N 1.984 122.554 120.570 -0.000 0.000 2.252 9 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 9 I C 2.814 178.930 176.117 -0.000 0.000 1.102 9 I CA 1.435 62.735 61.300 -0.000 0.000 1.385 9 I CB -0.217 37.783 38.000 -0.000 0.000 1.064 9 I HN 0.352 nan 8.210 nan 0.000 0.414 10 E N 0.809 121.009 120.200 -0.000 0.000 2.153 10 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 10 E C 1.969 178.569 176.600 -0.000 0.000 0.988 10 E CA 1.311 57.711 56.400 -0.000 0.000 0.811 10 E CB 0.136 29.836 29.700 -0.000 0.000 0.746 10 E HN 0.358 nan 8.360 nan 0.000 0.466 11 E N 0.682 120.882 120.200 -0.000 0.000 2.047 11 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 11 E C 1.898 178.498 176.600 -0.000 0.000 0.987 11 E CA 1.208 57.608 56.400 -0.000 0.000 0.799 11 E CB -0.225 29.475 29.700 -0.000 0.000 0.752 11 E HN 0.359 nan 8.360 nan 0.000 0.449 12 I N 0.798 121.367 120.570 -0.000 0.000 2.286 12 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 12 I C 2.169 178.286 176.117 -0.000 0.000 1.115 12 I CA 1.454 62.754 61.300 -0.000 0.000 1.392 12 I CB -0.239 37.761 38.000 0.000 0.000 1.065 12 I HN 0.202 nan 8.210 nan 0.000 0.418 13 E N -0.167 120.033 120.200 -0.000 0.000 2.110 13 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 13 E C 2.260 178.860 176.600 -0.000 0.000 0.988 13 E CA 1.468 57.868 56.400 -0.000 0.000 0.804 13 E CB -0.135 29.565 29.700 -0.000 0.000 0.745 13 E HN 0.344 nan 8.360 nan 0.000 0.458 14 S N 0.700 116.400 115.700 -0.001 0.000 2.355 14 S HA -0.157 4.312 4.470 -0.000 0.000 0.222 14 S C 1.819 176.419 174.600 -0.001 0.000 1.031 14 S CA 1.213 59.412 58.200 -0.001 0.000 0.993 14 S CB 0.028 63.227 63.200 -0.001 0.000 0.859 14 S HN 0.090 nan 8.310 nan 0.000 0.453 15 K N 0.433 120.833 120.400 -0.000 0.000 2.147 15 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 15 K C 2.480 179.079 176.600 -0.000 0.000 1.049 15 K CA 1.312 57.598 56.287 -0.000 0.000 0.936 15 K CB -0.191 32.309 32.500 -0.000 0.000 0.722 15 K HN 0.478 nan 8.250 nan 0.000 0.446 16 Q N 1.091 120.890 119.800 -0.000 0.000 2.084 16 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 16 Q C 1.970 177.970 176.000 -0.000 0.000 0.978 16 Q CA 1.596 57.399 55.803 -0.000 0.000 0.844 16 Q CB 0.106 28.843 28.738 -0.000 0.000 0.898 16 Q HN -0.016 nan 8.270 nan 0.000 0.426 17 K N 0.616 121.016 120.400 -0.001 0.000 2.057 17 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 17 K C 1.734 178.333 176.600 -0.001 0.000 1.049 17 K CA 1.521 57.807 56.287 -0.001 0.000 0.931 17 K CB 0.089 32.589 32.500 -0.001 0.000 0.714 17 K HN 0.062 nan 8.250 nan 0.000 0.440 18 K N -0.101 120.298 120.400 -0.001 0.000 2.097 18 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 18 K C 2.047 178.647 176.600 -0.001 0.000 1.049 18 K CA 1.583 57.870 56.287 -0.001 0.000 0.933 18 K CB -0.154 32.345 32.500 -0.001 0.000 0.717 18 K HN 0.151 nan 8.250 nan 0.000 0.442 19 I N 1.148 121.718 120.570 -0.000 0.000 2.252 19 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 19 I C 1.993 178.110 176.117 -0.000 0.000 1.102 19 I CA 1.347 62.647 61.300 0.000 0.000 1.385 19 I CB -0.138 37.862 38.000 0.000 0.000 1.064 19 I HN 0.195 nan 8.210 nan 0.000 0.414 20 E N 0.619 120.819 120.200 -0.000 0.000 2.106 20 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 20 E C 1.827 178.426 176.600 -0.001 0.000 0.984 20 E CA 0.969 57.369 56.400 -0.000 0.000 0.806 20 E CB -0.111 29.588 29.700 -0.001 0.000 0.750 20 E HN 0.449 nan 8.360 nan 0.000 0.458 21 N N 0.833 119.533 118.700 -0.001 0.000 2.188 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 21 N C 1.771 177.279 175.510 -0.002 0.000 1.018 21 N CA 0.921 53.970 53.050 -0.002 0.000 0.858 21 N CB -0.112 38.374 38.487 -0.003 0.000 0.989 21 N HN 0.108 nan 8.380 nan 0.000 0.426 22 E N 1.221 121.420 120.200 -0.001 0.000 2.072 22 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 22 E C 1.960 178.560 176.600 -0.000 0.000 0.985 22 E CA 0.737 57.137 56.400 -0.001 0.000 0.801 22 E CB -0.329 29.371 29.700 -0.000 0.000 0.750 22 E HN 0.324 nan 8.360 nan 0.000 0.452 23 I N 0.299 120.869 120.570 0.000 0.000 2.286 23 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 23 I C 2.275 178.393 176.117 0.001 0.000 1.115 23 I CA 1.073 62.374 61.300 0.001 0.000 1.392 23 I CB -0.339 37.662 38.000 0.001 0.000 1.065 23 I HN 0.180 nan 8.210 nan 0.000 0.418 24 A N 0.654 123.473 122.820 -0.001 0.000 1.933 24 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 24 A C 2.390 179.972 177.584 -0.003 0.000 1.175 24 A CA 1.333 53.369 52.037 -0.002 0.000 0.628 24 A CB -0.474 18.524 19.000 -0.004 0.000 0.814 24 A HN 0.312 nan 8.150 nan 0.000 0.444 25 R N -0.673 119.825 120.500 -0.003 0.000 2.075 25 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 25 R C 2.001 178.301 176.300 -0.002 0.000 1.126 25 R CA 1.469 57.566 56.100 -0.004 0.000 0.963 25 R CB -0.455 29.843 30.300 -0.004 0.000 0.858 25 R HN 0.554 nan 8.270 nan 0.000 0.435 26 I N 1.141 121.711 120.570 0.001 0.000 2.208 26 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 26 I C 2.118 178.238 176.117 0.006 0.000 1.097 26 I CA 1.531 62.833 61.300 0.004 0.000 1.363 26 I CB -0.180 37.823 38.000 0.005 0.000 1.051 26 I HN 0.135 nan 8.210 nan 0.000 0.413 27 K N 0.746 121.149 120.400 0.004 0.000 2.097 27 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 27 K C 2.093 178.696 176.600 0.005 0.000 1.049 27 K CA 1.306 57.597 56.287 0.006 0.000 0.933 27 K CB -0.091 32.411 32.500 0.004 0.000 0.717 27 K HN 0.286 nan 8.250 nan 0.000 0.442 28 K N 0.528 120.927 120.400 -0.001 0.000 2.057 28 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 28 K C 2.041 178.638 176.600 -0.004 0.000 1.050 28 K CA 0.841 57.124 56.287 -0.008 0.000 0.935 28 K CB -0.108 32.382 32.500 -0.016 0.000 0.715 28 K HN 0.010 nan 8.250 nan 0.000 0.439 29 L N 1.151 122.375 121.223 0.001 0.000 2.109 29 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 29 L C 1.953 178.836 176.870 0.023 0.000 1.086 29 L CA 1.258 56.103 54.840 0.008 0.000 0.760 29 L CB -0.451 41.613 42.059 0.008 0.000 0.910 29 L HN 0.072 nan 8.230 nan 0.000 0.437 30 L N -0.576 120.661 121.223 0.022 0.000 2.083 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 30 L C 2.409 179.305 176.870 0.045 0.000 1.083 30 L CA 1.677 56.535 54.840 0.031 0.000 0.752 30 L CB -0.856 41.217 42.059 0.023 0.000 0.899 30 L HN 0.354 nan 8.230 nan 0.000 0.433 31 Q N -0.477 119.346 119.800 0.039 0.000 2.170 31 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 31 Q C 2.351 178.406 176.000 0.091 0.000 0.976 31 Q CA 1.631 57.467 55.803 0.055 0.000 0.858 31 Q CB -0.367 28.389 28.738 0.030 0.000 0.907 31 Q HN 0.544 nan 8.270 nan 0.000 0.433 32 L N 0.532 121.793 121.223 0.063 0.000 2.093 32 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 32 L C 2.590 179.574 176.870 0.190 0.000 1.085 32 L CA 1.721 56.617 54.840 0.094 0.000 0.755 32 L CB -0.816 41.259 42.059 0.026 0.000 0.904 32 L HN 0.323 nan 8.230 nan 0.000 0.435 33 T N -3.540 111.088 114.554 0.124 0.000 2.821 33 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 33 T C 1.815 176.585 174.700 0.118 0.000 1.046 33 T CA 1.030 63.200 62.100 0.115 0.000 1.139 33 T CB -0.650 68.259 68.868 0.068 0.000 0.871 33 T HN 0.069 nan 8.240 nan 0.000 0.454 34 V N 0.072 120.057 119.914 0.117 0.000 2.295 34 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 34 V C 2.217 178.391 176.094 0.132 0.000 1.049 34 V CA 1.856 64.215 62.300 0.099 0.000 1.024 34 V CB -0.947 30.929 31.823 0.089 0.000 0.648 34 V HN 0.738 nan 8.190 nan 0.000 0.447 35 W N 1.284 122.584 121.300 -0.000 0.000 2.358 35 W HA -0.079 4.581 4.660 -0.000 0.000 0.303 35 W C 2.292 178.811 176.519 -0.000 0.000 1.208 35 W CA 1.806 59.151 57.345 -0.000 0.000 1.274 35 W CB -0.605 28.855 29.460 -0.000 0.000 1.138 35 W HN 0.233 nan 8.180 nan 0.000 0.515 36 G N 0.718 109.655 108.800 0.229 0.000 2.418 36 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 36 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 36 G C 1.484 176.310 174.900 -0.123 0.000 1.158 36 G CA 1.400 46.512 45.100 0.021 0.000 0.771 36 G HN 0.353 nan 8.290 nan 0.000 0.545 37 I N 0.385 120.923 120.570 -0.054 0.000 2.226 37 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 37 I C 2.694 178.734 176.117 -0.127 0.000 1.100 37 I CA 1.400 62.659 61.300 -0.067 0.000 1.374 37 I CB -0.150 37.834 38.000 -0.026 0.000 1.057 37 I HN 0.138 nan 8.210 nan 0.000 0.413 38 K N 0.448 120.748 120.400 -0.167 0.000 2.063 38 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 38 K C 2.239 178.665 176.600 -0.289 0.000 1.048 38 K CA 1.386 57.550 56.287 -0.205 0.000 0.928 38 K CB 0.086 32.462 32.500 -0.208 0.000 0.713 38 K HN 0.225 nan 8.250 nan 0.000 0.442 39 Q N 0.552 120.070 119.800 -0.470 0.000 2.079 39 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 39 Q C 2.236 178.084 176.000 -0.254 0.000 0.974 39 Q CA 1.178 56.706 55.803 -0.458 0.000 0.840 39 Q CB -0.258 28.063 28.738 -0.694 0.000 0.898 39 Q HN 0.392 nan 8.270 nan 0.000 0.430 40 L N 0.520 121.624 121.223 -0.199 0.000 2.093 40 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 40 L C 2.693 179.506 176.870 -0.094 0.000 1.085 40 L CA 1.220 55.989 54.840 -0.118 0.000 0.755 40 L CB -0.499 41.510 42.059 -0.083 0.000 0.904 40 L HN 0.301 nan 8.230 nan 0.000 0.435 41 Q N 0.451 120.192 119.800 -0.098 0.000 2.124 41 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 41 Q C 2.271 178.227 176.000 -0.074 0.000 0.977 41 Q CA 1.711 57.470 55.803 -0.073 0.000 0.850 41 Q CB -0.022 28.676 28.738 -0.067 0.000 0.901 41 Q HN 0.499 nan 8.270 nan 0.000 0.429 42 A N 0.907 123.669 122.820 -0.097 0.000 1.933 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 42 A C 2.067 179.610 177.584 -0.069 0.000 1.175 42 A CA 1.568 53.555 52.037 -0.083 0.000 0.628 42 A CB -0.528 18.410 19.000 -0.103 0.000 0.814 42 A HN 0.339 nan 8.150 nan 0.000 0.444 43 R N 0.261 120.715 120.500 -0.075 0.000 2.081 43 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 43 R C 1.710 177.984 176.300 -0.043 0.000 1.131 43 R CA 1.845 57.911 56.100 -0.057 0.000 0.960 43 R CB -0.742 29.522 30.300 -0.060 0.000 0.856 43 R HN 0.536 nan 8.270 nan 0.000 0.436 44 I N 0.145 120.689 120.570 -0.043 0.000 2.315 44 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 44 I C 0.896 176.996 176.117 -0.029 0.000 1.117 44 I CA 0.569 61.849 61.300 -0.033 0.000 1.404 44 I CB -0.100 37.881 38.000 -0.032 0.000 1.071 44 I HN 0.070 nan 8.210 nan 0.000 0.419 45 L N 0.000 121.203 121.223 -0.033 0.000 2.949 45 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 45 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 45 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502