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_B 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 0.825 120.425 119.600 -0.000 0.000 2.159 2 M HA -0.085 4.391 4.480 -0.007 0.000 0.263 2 M C 1.973 178.273 176.300 -0.000 0.000 1.063 2 M CA 1.821 57.121 55.300 -0.000 0.000 1.110 2 M CB -0.151 32.449 32.600 -0.000 0.000 1.374 2 M HN 0.116 nan 8.290 nan 0.000 0.411 3 K N 0.439 120.838 120.400 -0.000 0.000 2.057 3 K HA -0.210 4.106 4.320 -0.007 0.000 0.207 3 K C 1.837 178.437 176.600 -0.000 0.000 1.049 3 K CA 1.568 57.855 56.287 -0.000 0.000 0.931 3 K CB -0.038 32.462 32.500 -0.000 0.000 0.714 3 K HN 0.401 nan 8.250 nan 0.000 0.440 4 Q N 0.414 120.214 119.800 -0.000 0.000 2.077 4 Q HA -0.192 4.144 4.340 -0.007 0.000 0.206 4 Q C 2.185 178.185 176.000 -0.000 0.000 0.989 4 Q CA 2.027 57.830 55.803 -0.000 0.000 0.853 4 Q CB -0.183 28.555 28.738 -0.000 0.000 0.907 4 Q HN 0.394 nan 8.270 nan 0.000 0.418 5 I N 0.455 121.025 120.570 -0.000 0.000 2.202 5 I HA -0.250 3.915 4.170 -0.007 0.000 0.242 5 I C 2.054 178.171 176.117 -0.000 0.000 1.091 5 I CA 1.182 62.482 61.300 -0.000 0.000 1.368 5 I CB -0.168 37.832 38.000 -0.000 0.000 1.058 5 I HN 0.223 nan 8.210 nan 0.000 0.410 6 E N 0.722 120.922 120.200 -0.000 0.000 2.077 6 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 6 E C 1.725 178.325 176.600 -0.000 0.000 0.989 6 E CA 1.396 57.796 56.400 -0.000 0.000 0.800 6 E CB -0.078 29.621 29.700 -0.000 0.000 0.746 6 E HN 0.426 nan 8.360 nan 0.000 0.452 7 D N 0.714 121.114 120.400 -0.000 0.000 2.123 7 D HA -0.156 4.480 4.640 -0.007 0.000 0.196 7 D C 1.721 178.021 176.300 -0.000 0.000 0.992 7 D CA 1.132 55.131 54.000 -0.000 0.000 0.833 7 D CB -0.095 40.705 40.800 -0.000 0.000 0.954 7 D HN 0.102 nan 8.370 nan 0.000 0.455 8 K N 0.159 120.558 120.400 -0.000 0.000 2.026 8 K HA -0.061 4.255 4.320 -0.007 0.000 0.208 8 K C 2.347 178.947 176.600 -0.000 0.000 1.048 8 K CA 0.628 56.915 56.287 -0.000 0.000 0.929 8 K CB -0.126 32.374 32.500 -0.000 0.000 0.713 8 K HN 0.171 nan 8.250 nan 0.000 0.439 9 I N 1.419 121.989 120.570 -0.000 0.000 2.208 9 I HA -0.292 3.874 4.170 -0.007 0.000 0.245 9 I C 2.103 178.220 176.117 -0.000 0.000 1.097 9 I CA 1.429 62.729 61.300 -0.000 0.000 1.363 9 I CB -0.309 37.691 38.000 -0.000 0.000 1.051 9 I HN 0.235 nan 8.210 nan 0.000 0.413 10 E N 0.646 120.845 120.200 -0.000 0.000 2.118 10 E HA -0.260 4.085 4.350 -0.007 0.000 0.195 10 E C 2.055 178.655 176.600 -0.001 0.000 0.992 10 E CA 1.339 57.739 56.400 -0.000 0.000 0.804 10 E CB -0.130 29.570 29.700 -0.001 0.000 0.741 10 E HN 0.562 nan 8.360 nan 0.000 0.458 11 E N 0.507 120.707 120.200 -0.000 0.000 2.106 11 E HA -0.130 4.215 4.350 -0.007 0.000 0.192 11 E C 2.119 178.719 176.600 -0.000 0.000 0.984 11 E CA 0.567 56.967 56.400 -0.000 0.000 0.806 11 E CB -0.008 29.692 29.700 -0.000 0.000 0.750 11 E HN 0.250 nan 8.360 nan 0.000 0.458 12 I N 1.307 121.877 120.570 -0.000 0.000 2.179 12 I HA -0.285 3.881 4.170 -0.007 0.000 0.242 12 I C 2.189 178.306 176.117 -0.000 0.000 1.088 12 I CA 1.337 62.637 61.300 -0.000 0.000 1.357 12 I CB -0.168 37.832 38.000 -0.000 0.000 1.051 12 I HN 0.104 nan 8.210 nan 0.000 0.409 13 E N 0.236 120.436 120.200 -0.000 0.000 2.051 13 E HA -0.245 4.100 4.350 -0.007 0.000 0.192 13 E C 2.256 178.855 176.600 -0.001 0.000 0.991 13 E CA 1.707 58.107 56.400 -0.001 0.000 0.799 13 E CB -0.188 29.512 29.700 -0.001 0.000 0.748 13 E HN 0.463 nan 8.360 nan 0.000 0.449 14 S N 1.394 117.094 115.700 -0.001 0.000 2.353 14 S HA -0.285 4.181 4.470 -0.007 0.000 0.222 14 S C 2.043 176.643 174.600 -0.001 0.000 1.035 14 S CA 1.900 60.099 58.200 -0.001 0.000 1.025 14 S CB -0.172 63.028 63.200 -0.001 0.000 0.902 14 S HN 0.022 nan 8.310 nan 0.000 0.440 15 K N 1.118 121.518 120.400 -0.001 0.000 2.074 15 K HA -0.122 4.194 4.320 -0.007 0.000 0.209 15 K C 2.446 179.045 176.600 -0.000 0.000 1.048 15 K CA 2.120 58.407 56.287 -0.000 0.000 0.926 15 K CB -0.833 31.667 32.500 -0.000 0.000 0.713 15 K HN 0.680 nan 8.250 nan 0.000 0.444 16 Q N -0.245 119.554 119.800 -0.000 0.000 2.124 16 Q HA -0.135 4.201 4.340 -0.007 0.000 0.202 16 Q C 1.629 177.629 176.000 -0.001 0.000 0.977 16 Q CA 1.371 57.173 55.803 -0.000 0.000 0.850 16 Q CB 0.036 28.774 28.738 -0.000 0.000 0.901 16 Q HN 0.069 nan 8.270 nan 0.000 0.429 17 K N 0.760 121.160 120.400 -0.001 0.000 2.097 17 K HA -0.146 4.170 4.320 -0.007 0.000 0.205 17 K C 1.902 178.501 176.600 -0.001 0.000 1.050 17 K CA 1.155 57.441 56.287 -0.001 0.000 0.938 17 K CB -0.159 32.340 32.500 -0.002 0.000 0.718 17 K HN 0.185 nan 8.250 nan 0.000 0.442 18 K N 0.819 121.218 120.400 -0.001 0.000 2.032 18 K HA -0.107 4.209 4.320 -0.007 0.000 0.209 18 K C 2.174 178.773 176.600 -0.001 0.000 1.048 18 K CA 1.289 57.575 56.287 -0.001 0.000 0.927 18 K CB -0.130 32.370 32.500 -0.001 0.000 0.712 18 K HN 0.010 nan 8.250 nan 0.000 0.441 19 I N 1.031 121.600 120.570 -0.001 0.000 2.179 19 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 19 I C 2.195 178.312 176.117 -0.000 0.000 1.088 19 I CA 1.467 62.766 61.300 -0.000 0.000 1.357 19 I CB -0.245 37.755 38.000 0.000 0.000 1.051 19 I HN 0.291 nan 8.210 nan 0.000 0.409 20 E N 0.744 120.943 120.200 -0.001 0.000 2.085 20 E HA -0.236 4.110 4.350 -0.007 0.000 0.194 20 E C 1.870 178.469 176.600 -0.002 0.000 0.994 20 E CA 1.358 57.757 56.400 -0.001 0.000 0.801 20 E CB -0.145 29.555 29.700 -0.001 0.000 0.743 20 E HN 0.473 nan 8.360 nan 0.000 0.453 21 N N 0.779 119.478 118.700 -0.002 0.000 2.188 21 N HA -0.133 4.603 4.740 -0.007 0.000 0.184 21 N C 1.522 177.031 175.510 -0.003 0.000 1.018 21 N CA 0.847 53.895 53.050 -0.003 0.000 0.858 21 N CB -0.120 38.365 38.487 -0.003 0.000 0.989 21 N HN 0.273 nan 8.380 nan 0.000 0.426 22 E N 0.571 120.770 120.200 -0.002 0.000 2.051 22 E HA -0.062 4.283 4.350 -0.007 0.000 0.192 22 E C 1.953 178.553 176.600 -0.000 0.000 0.991 22 E CA 0.681 57.080 56.400 -0.001 0.000 0.799 22 E CB -0.088 29.611 29.700 -0.000 0.000 0.748 22 E HN 0.342 nan 8.360 nan 0.000 0.449 23 I N 1.085 121.655 120.570 -0.000 0.000 2.286 23 I HA -0.253 3.913 4.170 -0.007 0.000 0.248 23 I C 2.556 178.672 176.117 -0.000 0.000 1.115 23 I CA 0.807 62.107 61.300 0.001 0.000 1.392 23 I CB -0.322 37.679 38.000 0.001 0.000 1.065 23 I HN 0.071 nan 8.210 nan 0.000 0.418 24 A N 0.940 123.759 122.820 -0.002 0.000 1.908 24 A HA -0.227 4.089 4.320 -0.007 0.000 0.218 24 A C 2.413 179.994 177.584 -0.004 0.000 1.181 24 A CA 1.623 53.658 52.037 -0.003 0.000 0.627 24 A CB -0.582 18.415 19.000 -0.005 0.000 0.818 24 A HN 0.292 nan 8.150 nan 0.000 0.445 25 R N -0.615 119.882 120.500 -0.004 0.000 2.081 25 R HA -0.065 4.271 4.340 -0.007 0.000 0.235 25 R C 2.036 178.334 176.300 -0.002 0.000 1.131 25 R CA 1.686 57.783 56.100 -0.005 0.000 0.960 25 R CB -0.451 29.847 30.300 -0.004 0.000 0.856 25 R HN 0.607 nan 8.270 nan 0.000 0.436 26 I N 0.721 121.291 120.570 0.000 0.000 2.179 26 I HA -0.310 3.855 4.170 -0.007 0.000 0.242 26 I C 2.111 178.231 176.117 0.005 0.000 1.088 26 I CA 1.485 62.787 61.300 0.003 0.000 1.357 26 I CB -0.239 37.764 38.000 0.004 0.000 1.051 26 I HN 0.136 nan 8.210 nan 0.000 0.409 27 K N 0.824 121.227 120.400 0.004 0.000 2.103 27 K HA -0.188 4.127 4.320 -0.007 0.000 0.207 27 K C 2.117 178.719 176.600 0.004 0.000 1.048 27 K CA 1.350 57.640 56.287 0.005 0.000 0.930 27 K CB -0.074 32.428 32.500 0.003 0.000 0.716 27 K HN 0.265 nan 8.250 nan 0.000 0.444 28 K N 0.436 120.834 120.400 -0.003 0.000 2.057 28 K HA -0.139 4.177 4.320 -0.007 0.000 0.206 28 K C 2.055 178.650 176.600 -0.007 0.000 1.050 28 K CA 0.927 57.208 56.287 -0.011 0.000 0.935 28 K CB -0.124 32.365 32.500 -0.018 0.000 0.715 28 K HN 0.031 nan 8.250 nan 0.000 0.439 29 L N 1.355 122.578 121.223 -0.000 0.000 2.109 29 L HA -0.063 4.273 4.340 -0.007 0.000 0.207 29 L C 1.874 178.757 176.870 0.022 0.000 1.086 29 L CA 1.300 56.144 54.840 0.007 0.000 0.760 29 L CB -0.345 41.718 42.059 0.007 0.000 0.910 29 L HN 0.139 nan 8.230 nan 0.000 0.437 30 L N -0.660 120.576 121.223 0.021 0.000 2.046 30 L HA -0.262 4.074 4.340 -0.007 0.000 0.208 30 L C 2.650 179.547 176.870 0.045 0.000 1.077 30 L CA 1.794 56.653 54.840 0.031 0.000 0.747 30 L CB -0.286 41.787 42.059 0.024 0.000 0.896 30 L HN 0.534 nan 8.230 nan 0.000 0.432 31 Q N 0.004 119.826 119.800 0.038 0.000 2.096 31 Q HA -0.252 4.083 4.340 -0.007 0.000 0.204 31 Q C 2.286 178.338 176.000 0.086 0.000 0.982 31 Q CA 1.715 57.549 55.803 0.051 0.000 0.850 31 Q CB -0.099 28.651 28.738 0.020 0.000 0.901 31 Q HN 0.546 nan 8.270 nan 0.000 0.422 32 L N 0.272 121.529 121.223 0.056 0.000 2.056 32 L HA -0.165 4.171 4.340 -0.007 0.000 0.207 32 L C 2.824 179.808 176.870 0.190 0.000 1.078 32 L CA 1.738 56.629 54.840 0.085 0.000 0.749 32 L CB -0.823 41.249 42.059 0.022 0.000 0.901 32 L HN 0.472 nan 8.230 nan 0.000 0.433 33 T N -3.326 111.302 114.554 0.124 0.000 2.821 33 T HA -0.105 4.240 4.350 -0.007 0.000 0.267 33 T C 1.836 176.606 174.700 0.116 0.000 1.046 33 T CA 1.052 63.219 62.100 0.112 0.000 1.139 33 T CB -0.702 68.206 68.868 0.066 0.000 0.871 33 T HN 0.061 nan 8.240 nan 0.000 0.454 34 V N 0.117 120.100 119.914 0.115 0.000 2.287 34 V HA -0.134 3.981 4.120 -0.007 0.000 0.248 34 V C 2.230 178.402 176.094 0.130 0.000 1.053 34 V CA 2.001 64.361 62.300 0.099 0.000 1.027 34 V CB -0.987 30.890 31.823 0.091 0.000 0.646 34 V HN 0.726 nan 8.190 nan 0.000 0.447 35 W N 1.202 122.502 121.300 -0.000 0.000 2.358 35 W HA -0.106 4.554 4.660 -0.000 0.000 0.303 35 W C 2.329 178.848 176.519 -0.000 0.000 1.208 35 W CA 1.955 59.300 57.345 -0.000 0.000 1.274 35 W CB -0.660 28.800 29.460 -0.000 0.000 1.138 35 W HN 0.241 nan 8.180 nan 0.000 0.515 36 G N 0.503 109.438 108.800 0.226 0.000 2.402 36 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.216 36 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.216 36 G C 1.482 176.324 174.900 -0.096 0.000 1.162 36 G CA 1.341 46.469 45.100 0.047 0.000 0.777 36 G HN 0.348 nan 8.290 nan 0.000 0.539 37 I N 0.303 120.848 120.570 -0.040 0.000 2.226 37 I HA -0.146 4.020 4.170 -0.007 0.000 0.245 37 I C 2.705 178.754 176.117 -0.113 0.000 1.100 37 I CA 1.330 62.595 61.300 -0.059 0.000 1.374 37 I CB -0.160 37.828 38.000 -0.020 0.000 1.057 37 I HN 0.118 nan 8.210 nan 0.000 0.413 38 K N 0.425 120.737 120.400 -0.148 0.000 2.103 38 K HA -0.230 4.086 4.320 -0.007 0.000 0.207 38 K C 2.239 178.676 176.600 -0.271 0.000 1.048 38 K CA 1.329 57.505 56.287 -0.185 0.000 0.930 38 K CB 0.103 32.494 32.500 -0.181 0.000 0.716 38 K HN 0.254 nan 8.250 nan 0.000 0.444 39 Q N 0.629 120.168 119.800 -0.434 0.000 2.046 39 Q HA -0.116 4.220 4.340 -0.007 0.000 0.200 39 Q C 2.287 178.139 176.000 -0.246 0.000 0.975 39 Q CA 1.149 56.683 55.803 -0.448 0.000 0.836 39 Q CB -0.381 27.919 28.738 -0.731 0.000 0.896 39 Q HN 0.371 nan 8.270 nan 0.000 0.428 40 L N 0.685 121.793 121.223 -0.191 0.000 2.017 40 L HA -0.225 4.111 4.340 -0.007 0.000 0.208 40 L C 2.760 179.576 176.870 -0.091 0.000 1.073 40 L CA 1.507 56.279 54.840 -0.113 0.000 0.745 40 L CB -0.566 41.445 42.059 -0.079 0.000 0.894 40 L HN 0.340 nan 8.230 nan 0.000 0.432 41 Q N 0.211 119.955 119.800 -0.093 0.000 2.061 41 Q HA -0.254 4.081 4.340 -0.007 0.000 0.204 41 Q C 2.288 178.245 176.000 -0.071 0.000 0.984 41 Q CA 2.035 57.795 55.803 -0.071 0.000 0.846 41 Q CB -0.105 28.594 28.738 -0.065 0.000 0.902 41 Q HN 0.508 nan 8.270 nan 0.000 0.421 42 A N 0.867 123.633 122.820 -0.092 0.000 1.940 42 A HA -0.240 4.076 4.320 -0.007 0.000 0.219 42 A C 2.087 179.630 177.584 -0.068 0.000 1.176 42 A CA 1.702 53.690 52.037 -0.081 0.000 0.631 42 A CB -0.606 18.331 19.000 -0.104 0.000 0.814 42 A HN 0.414 nan 8.150 nan 0.000 0.446 43 R N 0.014 120.468 120.500 -0.076 0.000 2.066 43 R HA -0.080 4.255 4.340 -0.007 0.000 0.232 43 R C 2.145 178.419 176.300 -0.043 0.000 1.131 43 R CA 1.760 57.825 56.100 -0.058 0.000 0.955 43 R CB -0.454 29.809 30.300 -0.062 0.000 0.851 43 R HN 0.750 nan 8.270 nan 0.000 0.432 44 I N -1.194 119.350 120.570 -0.043 0.000 2.617 44 I HA 0.011 4.176 4.170 -0.007 0.000 0.256 44 I C 0.529 176.629 176.117 -0.028 0.000 1.167 44 I CA 0.516 61.796 61.300 -0.032 0.000 1.469 44 I CB -0.045 37.937 38.000 -0.030 0.000 1.098 44 I HN -0.024 nan 8.210 nan 0.000 0.436 45 L N 0.000 121.204 121.223 -0.032 0.000 2.949 45 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 45 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 45 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502