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 2r5b_1_C 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 1.357 120.957 119.600 -0.000 0.000 2.229 2 M HA -0.044 4.437 4.480 0.001 0.000 0.264 2 M C 1.203 177.503 176.300 -0.000 0.000 1.063 2 M CA 1.710 57.010 55.300 -0.000 0.000 1.114 2 M CB 0.112 32.712 32.600 -0.000 0.000 1.387 2 M HN 0.077 nan 8.290 nan 0.000 0.420 3 K N -0.292 120.108 120.400 -0.000 0.000 2.097 3 K HA -0.153 4.168 4.320 0.001 0.000 0.205 3 K C 1.932 178.532 176.600 -0.000 0.000 1.050 3 K CA 1.383 57.670 56.287 -0.000 0.000 0.938 3 K CB -0.136 32.364 32.500 -0.000 0.000 0.718 3 K HN 0.512 nan 8.250 nan 0.000 0.442 4 Q N 0.649 120.449 119.800 -0.000 0.000 2.124 4 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 4 Q C 2.119 178.119 176.000 -0.000 0.000 0.977 4 Q CA 1.259 57.062 55.803 -0.000 0.000 0.850 4 Q CB -0.132 28.606 28.738 -0.000 0.000 0.901 4 Q HN 0.336 nan 8.270 nan 0.000 0.429 5 I N 0.691 121.261 120.570 -0.000 0.000 2.179 5 I HA -0.275 3.896 4.170 0.001 0.000 0.242 5 I C 2.030 178.147 176.117 -0.000 0.000 1.088 5 I CA 1.312 62.612 61.300 -0.000 0.000 1.357 5 I CB -0.241 37.759 38.000 -0.000 0.000 1.051 5 I HN 0.229 nan 8.210 nan 0.000 0.409 6 E N 0.729 120.929 120.200 -0.000 0.000 2.085 6 E HA -0.243 4.108 4.350 0.001 0.000 0.194 6 E C 1.717 178.317 176.600 -0.000 0.000 0.994 6 E CA 1.488 57.888 56.400 -0.000 0.000 0.801 6 E CB -0.068 29.632 29.700 -0.000 0.000 0.743 6 E HN 0.461 nan 8.360 nan 0.000 0.453 7 D N 0.342 120.742 120.400 -0.000 0.000 2.117 7 D HA -0.129 4.512 4.640 0.001 0.000 0.198 7 D C 1.826 178.126 176.300 -0.000 0.000 0.982 7 D CA 0.918 54.918 54.000 -0.000 0.000 0.828 7 D CB -0.131 40.669 40.800 -0.000 0.000 0.967 7 D HN -0.082 nan 8.370 nan 0.000 0.464 8 K N 1.018 121.418 120.400 -0.000 0.000 2.044 8 K HA -0.085 4.236 4.320 0.001 0.000 0.210 8 K C 2.053 178.653 176.600 -0.000 0.000 1.049 8 K CA 0.933 57.220 56.287 -0.000 0.000 0.927 8 K CB -0.669 31.831 32.500 -0.000 0.000 0.713 8 K HN 0.122 nan 8.250 nan 0.000 0.443 9 I N 0.753 121.322 120.570 -0.000 0.000 2.286 9 I HA -0.265 3.906 4.170 0.001 0.000 0.248 9 I C 2.190 178.307 176.117 -0.000 0.000 1.115 9 I CA 1.353 62.653 61.300 -0.000 0.000 1.392 9 I CB -0.237 37.763 38.000 -0.000 0.000 1.065 9 I HN 0.312 nan 8.210 nan 0.000 0.418 10 E N 0.546 120.746 120.200 -0.000 0.000 2.038 10 E HA -0.270 4.081 4.350 0.001 0.000 0.195 10 E C 2.125 178.725 176.600 -0.000 0.000 1.000 10 E CA 1.468 57.868 56.400 -0.000 0.000 0.803 10 E CB -0.140 29.560 29.700 -0.000 0.000 0.750 10 E HN 0.525 nan 8.360 nan 0.000 0.448 11 E N 0.457 120.657 120.200 -0.000 0.000 2.085 11 E HA -0.203 4.147 4.350 0.001 0.000 0.194 11 E C 2.213 178.813 176.600 -0.000 0.000 0.994 11 E CA 0.910 57.310 56.400 -0.000 0.000 0.801 11 E CB -0.157 29.543 29.700 -0.000 0.000 0.743 11 E HN 0.283 nan 8.360 nan 0.000 0.453 12 I N 1.169 121.739 120.570 -0.000 0.000 2.208 12 I HA -0.288 3.883 4.170 0.001 0.000 0.245 12 I C 2.275 178.392 176.117 -0.000 0.000 1.097 12 I CA 1.316 62.616 61.300 -0.000 0.000 1.363 12 I CB -0.246 37.754 38.000 -0.000 0.000 1.051 12 I HN 0.115 nan 8.210 nan 0.000 0.413 13 E N 0.327 120.527 120.200 -0.000 0.000 2.077 13 E HA -0.167 4.183 4.350 0.001 0.000 0.193 13 E C 2.341 178.941 176.600 -0.001 0.000 0.989 13 E CA 1.518 57.918 56.400 -0.000 0.000 0.800 13 E CB -0.054 29.646 29.700 -0.000 0.000 0.746 13 E HN 0.357 nan 8.360 nan 0.000 0.452 14 S N 0.648 116.348 115.700 -0.001 0.000 2.382 14 S HA -0.131 4.340 4.470 0.001 0.000 0.228 14 S C 1.804 176.404 174.600 -0.001 0.000 1.027 14 S CA 0.828 59.028 58.200 -0.001 0.000 0.991 14 S CB -0.041 63.158 63.200 -0.001 0.000 0.823 14 S HN 0.106 nan 8.310 nan 0.000 0.469 15 K N 1.237 121.637 120.400 -0.000 0.000 2.062 15 K HA -0.018 4.303 4.320 0.001 0.000 0.205 15 K C 2.333 178.933 176.600 -0.000 0.000 1.051 15 K CA 1.071 57.358 56.287 -0.000 0.000 0.941 15 K CB -0.386 32.114 32.500 -0.000 0.000 0.719 15 K HN 0.389 nan 8.250 nan 0.000 0.440 16 Q N 0.696 120.496 119.800 -0.000 0.000 2.096 16 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 16 Q C 1.910 177.909 176.000 -0.000 0.000 0.982 16 Q CA 1.884 57.687 55.803 -0.000 0.000 0.850 16 Q CB -0.007 28.730 28.738 -0.000 0.000 0.901 16 Q HN -0.010 nan 8.270 nan 0.000 0.422 17 K N 0.730 121.130 120.400 -0.001 0.000 2.057 17 K HA -0.154 4.167 4.320 0.001 0.000 0.207 17 K C 1.667 178.266 176.600 -0.001 0.000 1.049 17 K CA 1.689 57.975 56.287 -0.001 0.000 0.931 17 K CB 0.029 32.528 32.500 -0.001 0.000 0.714 17 K HN 0.107 nan 8.250 nan 0.000 0.440 18 K N -0.076 120.323 120.400 -0.001 0.000 2.057 18 K HA -0.066 4.255 4.320 0.001 0.000 0.207 18 K C 2.153 178.753 176.600 -0.001 0.000 1.049 18 K CA 1.674 57.960 56.287 -0.001 0.000 0.931 18 K CB -0.220 32.280 32.500 -0.001 0.000 0.714 18 K HN 0.142 nan 8.250 nan 0.000 0.440 19 I N 1.268 121.838 120.570 -0.000 0.000 2.179 19 I HA -0.281 3.889 4.170 0.001 0.000 0.242 19 I C 2.164 178.281 176.117 -0.000 0.000 1.088 19 I CA 1.415 62.715 61.300 0.000 0.000 1.357 19 I CB -0.156 37.844 38.000 0.000 0.000 1.051 19 I HN 0.210 nan 8.210 nan 0.000 0.409 20 E N 0.645 120.844 120.200 -0.000 0.000 2.085 20 E HA -0.232 4.119 4.350 0.001 0.000 0.194 20 E C 1.908 178.507 176.600 -0.001 0.000 0.994 20 E CA 1.322 57.721 56.400 -0.001 0.000 0.801 20 E CB -0.101 29.599 29.700 -0.001 0.000 0.743 20 E HN 0.458 nan 8.360 nan 0.000 0.453 21 N N 0.719 119.418 118.700 -0.002 0.000 2.120 21 N HA -0.185 4.556 4.740 0.001 0.000 0.188 21 N C 1.779 177.287 175.510 -0.002 0.000 1.024 21 N CA 1.038 54.087 53.050 -0.002 0.000 0.852 21 N CB -0.242 38.244 38.487 -0.003 0.000 1.003 21 N HN 0.114 nan 8.380 nan 0.000 0.424 22 E N 1.141 121.341 120.200 -0.001 0.000 2.072 22 E HA 0.027 4.378 4.350 0.001 0.000 0.191 22 E C 1.987 178.587 176.600 0.000 0.000 0.985 22 E CA 0.636 57.035 56.400 -0.001 0.000 0.801 22 E CB -0.321 29.379 29.700 0.000 0.000 0.750 22 E HN 0.335 nan 8.360 nan 0.000 0.452 23 I N 0.314 120.884 120.570 0.000 0.000 2.208 23 I HA -0.307 3.864 4.170 0.001 0.000 0.245 23 I C 2.318 178.435 176.117 0.001 0.000 1.097 23 I CA 1.127 62.427 61.300 0.001 0.000 1.363 23 I CB -0.413 37.588 38.000 0.001 0.000 1.051 23 I HN 0.185 nan 8.210 nan 0.000 0.413 24 A N 0.783 123.603 122.820 -0.001 0.000 1.908 24 A HA -0.225 4.095 4.320 0.001 0.000 0.218 24 A C 2.394 179.976 177.584 -0.003 0.000 1.181 24 A CA 1.575 53.611 52.037 -0.002 0.000 0.627 24 A CB -0.573 18.425 19.000 -0.004 0.000 0.818 24 A HN 0.328 nan 8.150 nan 0.000 0.445 25 R N -0.764 119.734 120.500 -0.003 0.000 2.073 25 R HA -0.042 4.299 4.340 0.001 0.000 0.234 25 R C 2.064 178.363 176.300 -0.001 0.000 1.134 25 R CA 1.556 57.653 56.100 -0.004 0.000 0.952 25 R CB -0.520 29.778 30.300 -0.003 0.000 0.850 25 R HN 0.564 nan 8.270 nan 0.000 0.433 26 I N 1.173 121.744 120.570 0.001 0.000 2.163 26 I HA -0.329 3.842 4.170 0.001 0.000 0.243 26 I C 2.211 178.331 176.117 0.006 0.000 1.085 26 I CA 1.575 62.878 61.300 0.004 0.000 1.347 26 I CB -0.177 37.826 38.000 0.005 0.000 1.044 26 I HN 0.133 nan 8.210 nan 0.000 0.408 27 K N 0.577 120.979 120.400 0.005 0.000 2.063 27 K HA -0.205 4.115 4.320 0.001 0.000 0.208 27 K C 2.124 178.728 176.600 0.006 0.000 1.048 27 K CA 1.410 57.700 56.287 0.006 0.000 0.928 27 K CB -0.095 32.407 32.500 0.004 0.000 0.713 27 K HN 0.263 nan 8.250 nan 0.000 0.442 28 K N 0.444 120.844 120.400 -0.000 0.000 2.025 28 K HA -0.137 4.184 4.320 0.001 0.000 0.207 28 K C 2.090 178.689 176.600 -0.002 0.000 1.049 28 K CA 0.980 57.263 56.287 -0.006 0.000 0.933 28 K CB -0.172 32.319 32.500 -0.015 0.000 0.714 28 K HN 0.022 nan 8.250 nan 0.000 0.438 29 L N 1.349 122.574 121.223 0.003 0.000 2.056 29 L HA -0.110 4.231 4.340 0.001 0.000 0.207 29 L C 2.037 178.922 176.870 0.024 0.000 1.078 29 L CA 1.268 56.115 54.840 0.011 0.000 0.749 29 L CB -0.556 41.509 42.059 0.010 0.000 0.901 29 L HN 0.069 nan 8.230 nan 0.000 0.433 30 L N -0.444 120.793 121.223 0.023 0.000 2.042 30 L HA -0.232 4.109 4.340 0.001 0.000 0.210 30 L C 2.462 179.359 176.870 0.044 0.000 1.076 30 L CA 1.804 56.663 54.840 0.030 0.000 0.749 30 L CB -0.879 41.194 42.059 0.023 0.000 0.893 30 L HN 0.399 nan 8.230 nan 0.000 0.432 31 Q N -0.676 119.148 119.800 0.040 0.000 2.119 31 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 31 Q C 2.385 178.442 176.000 0.094 0.000 0.972 31 Q CA 1.527 57.365 55.803 0.057 0.000 0.847 31 Q CB -0.356 28.402 28.738 0.033 0.000 0.903 31 Q HN 0.542 nan 8.270 nan 0.000 0.433 32 L N 0.682 121.946 121.223 0.067 0.000 2.042 32 L HA -0.215 4.126 4.340 0.001 0.000 0.210 32 L C 2.688 179.672 176.870 0.189 0.000 1.076 32 L CA 1.877 56.779 54.840 0.102 0.000 0.749 32 L CB -0.949 41.135 42.059 0.041 0.000 0.893 32 L HN 0.351 nan 8.230 nan 0.000 0.432 33 T N -3.312 111.315 114.554 0.122 0.000 2.777 33 T HA -0.121 4.230 4.350 0.001 0.000 0.266 33 T C 1.832 176.597 174.700 0.108 0.000 1.040 33 T CA 1.165 63.329 62.100 0.107 0.000 1.141 33 T CB -0.759 68.147 68.868 0.063 0.000 0.868 33 T HN 0.071 nan 8.240 nan 0.000 0.444 34 V N 0.184 120.162 119.914 0.107 0.000 2.252 34 V HA -0.174 3.947 4.120 0.001 0.000 0.249 34 V C 2.234 178.401 176.094 0.122 0.000 1.056 34 V CA 2.190 64.547 62.300 0.095 0.000 1.022 34 V CB -1.054 30.822 31.823 0.090 0.000 0.641 34 V HN 0.744 nan 8.190 nan 0.000 0.445 35 W N 1.132 122.432 121.300 -0.000 0.000 2.358 35 W HA -0.069 4.591 4.660 -0.000 0.000 0.303 35 W C 2.332 178.851 176.519 -0.000 0.000 1.208 35 W CA 1.866 59.211 57.345 -0.000 0.000 1.274 35 W CB -0.679 28.781 29.460 -0.000 0.000 1.138 35 W HN 0.242 nan 8.180 nan 0.000 0.515 36 G N 0.724 109.649 108.800 0.209 0.000 2.421 36 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 36 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 36 G C 1.480 176.309 174.900 -0.120 0.000 1.171 36 G CA 1.485 46.604 45.100 0.032 0.000 0.775 36 G HN 0.345 nan 8.290 nan 0.000 0.543 37 I N 0.497 121.033 120.570 -0.058 0.000 2.208 37 I HA -0.181 3.990 4.170 0.001 0.000 0.245 37 I C 2.688 178.728 176.117 -0.128 0.000 1.097 37 I CA 1.548 62.806 61.300 -0.071 0.000 1.363 37 I CB -0.195 37.787 38.000 -0.029 0.000 1.051 37 I HN 0.144 nan 8.210 nan 0.000 0.413 38 K N 0.491 120.789 120.400 -0.169 0.000 2.044 38 K HA -0.261 4.060 4.320 0.001 0.000 0.210 38 K C 2.276 178.702 176.600 -0.290 0.000 1.049 38 K CA 1.549 57.709 56.287 -0.212 0.000 0.927 38 K CB 0.038 32.400 32.500 -0.229 0.000 0.713 38 K HN 0.218 nan 8.250 nan 0.000 0.443 39 Q N 0.580 120.101 119.800 -0.466 0.000 2.084 39 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 39 Q C 2.257 178.109 176.000 -0.247 0.000 0.978 39 Q CA 1.282 56.814 55.803 -0.451 0.000 0.844 39 Q CB -0.321 28.004 28.738 -0.688 0.000 0.898 39 Q HN 0.402 nan 8.270 nan 0.000 0.426 40 L N 0.488 121.594 121.223 -0.195 0.000 2.093 40 L HA -0.176 4.165 4.340 0.001 0.000 0.208 40 L C 2.703 179.518 176.870 -0.092 0.000 1.085 40 L CA 1.238 56.009 54.840 -0.115 0.000 0.755 40 L CB -0.501 41.508 42.059 -0.082 0.000 0.904 40 L HN 0.306 nan 8.230 nan 0.000 0.435 41 Q N 0.418 120.161 119.800 -0.096 0.000 2.084 41 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 41 Q C 2.280 178.236 176.000 -0.072 0.000 0.978 41 Q CA 1.824 57.583 55.803 -0.073 0.000 0.844 41 Q CB -0.046 28.651 28.738 -0.068 0.000 0.898 41 Q HN 0.506 nan 8.270 nan 0.000 0.426 42 A N 1.044 123.807 122.820 -0.094 0.000 1.930 42 A HA -0.188 4.133 4.320 0.001 0.000 0.217 42 A C 2.093 179.636 177.584 -0.068 0.000 1.175 42 A CA 1.412 53.400 52.037 -0.082 0.000 0.627 42 A CB -0.562 18.377 19.000 -0.102 0.000 0.815 42 A HN 0.422 nan 8.150 nan 0.000 0.443 43 R N 0.400 120.854 120.500 -0.075 0.000 2.075 43 R HA -0.091 4.250 4.340 0.001 0.000 0.232 43 R C 2.120 178.395 176.300 -0.042 0.000 1.126 43 R CA 1.764 57.831 56.100 -0.056 0.000 0.963 43 R CB -0.492 29.774 30.300 -0.057 0.000 0.858 43 R HN 0.699 nan 8.270 nan 0.000 0.435 44 I N -0.856 119.688 120.570 -0.043 0.000 2.546 44 I HA -0.018 4.153 4.170 0.001 0.000 0.255 44 I C 0.574 176.674 176.117 -0.029 0.000 1.163 44 I CA 0.623 61.904 61.300 -0.032 0.000 1.457 44 I CB -0.124 37.858 38.000 -0.030 0.000 1.092 44 I HN 0.009 nan 8.210 nan 0.000 0.434 45 L N 0.000 121.203 121.223 -0.033 0.000 2.949 45 L HA 0.000 4.341 4.340 0.001 0.000 0.249 45 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 45 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502