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 2ksg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSLLEKGLDG AKKAVGGLGK LGKDAVEDLE SVGKGAVHDV KDVLDSVL 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 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 S N 6.378 122.080 115.700 0.003 0.000 2.542 2 S HA 0.315 4.912 4.470 0.004 -0.124 0.245 2 S C -0.078 174.524 174.600 0.003 0.000 1.325 2 S CA -0.172 58.031 58.200 0.003 0.000 1.176 2 S CB 0.951 64.153 63.200 0.004 0.000 1.045 2 S HN 0.295 8.607 8.310 0.003 0.000 0.481 3 L N 2.985 124.209 121.223 0.002 0.000 2.145 3 L HA -0.018 4.323 4.340 0.002 0.000 0.201 3 L C -0.231 176.640 176.870 0.002 0.000 1.075 3 L CA 1.295 56.136 54.840 0.002 0.000 0.773 3 L CB -0.306 41.754 42.059 0.002 0.000 0.936 3 L HN 0.546 8.777 8.230 0.003 0.000 0.451 4 L N -4.695 116.530 121.223 0.002 0.000 2.171 4 L HA 0.272 4.613 4.340 0.002 0.000 0.253 4 L C 1.216 178.088 176.870 0.003 0.000 1.054 4 L CA -1.293 53.548 54.840 0.002 0.000 0.927 4 L CB 1.758 43.819 42.059 0.002 0.000 1.513 4 L HN -0.976 7.255 8.230 0.002 0.000 0.471 5 E N 0.136 120.338 120.200 0.002 0.000 2.097 5 E HA -0.345 4.006 4.350 0.003 0.000 0.196 5 E C 1.428 178.030 176.600 0.003 0.000 1.000 5 E CA 2.754 59.155 56.400 0.003 0.000 0.804 5 E CB -0.269 29.433 29.700 0.002 0.000 0.740 5 E HN 0.355 8.717 8.360 0.002 0.000 0.454 6 K N -2.538 117.863 120.400 0.003 0.000 2.522 6 K HA -0.020 4.301 4.320 0.003 0.000 0.194 6 K C 0.515 177.116 176.600 0.003 0.000 1.026 6 K CA 0.160 56.449 56.287 0.003 0.000 1.119 6 K CB -0.464 32.038 32.500 0.002 0.000 0.856 6 K HN -0.048 8.196 8.250 0.002 0.008 0.513 7 G N -1.872 106.930 108.800 0.003 0.000 2.939 7 G HA2 0.047 4.009 3.960 0.003 0.000 0.210 7 G HA3 0.047 4.041 3.960 0.003 -0.032 0.210 7 G C -0.325 174.578 174.900 0.005 0.000 1.160 7 G CA -0.372 44.730 45.100 0.004 0.000 0.770 7 G HN -0.238 7.819 8.290 0.003 0.235 0.543 8 L N -0.243 120.983 121.223 0.005 0.000 2.375 8 L HA 0.067 4.411 4.340 0.007 0.000 0.271 8 L C 0.539 177.413 176.870 0.007 0.000 1.107 8 L CA -0.221 54.623 54.840 0.007 0.000 0.806 8 L CB -0.404 41.659 42.059 0.007 0.000 1.146 8 L HN -0.878 7.301 8.230 0.005 0.054 0.447 9 D N 2.958 123.364 120.400 0.009 0.000 2.213 9 D HA -0.092 4.552 4.640 0.007 0.000 0.205 9 D C 1.405 177.710 176.300 0.008 0.000 0.961 9 D CA 2.260 56.266 54.000 0.009 0.000 0.853 9 D CB 0.204 41.012 40.800 0.012 0.000 0.967 9 D HN 0.366 8.742 8.370 0.011 0.000 0.496 10 G N -1.683 107.122 108.800 0.009 0.000 2.776 10 G HA2 -0.105 3.858 3.960 0.005 0.000 0.209 10 G HA3 -0.105 3.859 3.960 0.008 0.000 0.209 10 G C 0.558 175.461 174.900 0.004 0.000 1.145 10 G CA 0.465 45.569 45.100 0.007 0.000 0.791 10 G HN 0.270 8.567 8.290 0.011 0.000 0.530 11 A N 0.633 123.455 122.820 0.004 0.000 2.019 11 A HA -0.100 4.221 4.320 0.003 0.000 0.219 11 A C 1.560 179.145 177.584 0.002 0.000 1.164 11 A CA 2.417 54.456 52.037 0.003 0.000 0.644 11 A CB -0.411 18.590 19.000 0.003 0.000 0.805 11 A HN -0.585 7.485 8.150 0.006 0.083 0.449 12 K N -5.051 115.350 120.400 0.002 0.000 2.444 12 K HA -0.054 4.266 4.320 0.001 0.000 0.193 12 K C 0.162 176.762 176.600 -0.000 0.000 1.024 12 K CA 1.495 57.782 56.287 0.001 0.000 1.077 12 K CB -0.239 32.262 32.500 0.001 0.000 0.833 12 K HN -0.720 7.498 8.250 0.003 0.033 0.517 13 K N -2.196 118.204 120.400 -0.001 0.000 2.362 13 K HA 0.074 4.392 4.320 -0.003 0.000 0.203 13 K C 0.285 176.883 176.600 -0.003 0.000 1.198 13 K CA 0.874 57.159 56.287 -0.003 0.000 0.908 13 K CB 1.794 34.291 32.500 -0.004 0.000 1.236 13 K HN -0.351 7.691 8.250 0.000 0.208 0.487 14 A N -0.912 121.907 122.820 -0.002 0.000 1.861 14 A HA -0.034 4.284 4.320 -0.003 0.000 0.212 14 A C 2.271 179.855 177.584 -0.001 0.000 1.199 14 A CA 2.699 54.735 52.037 -0.002 0.000 0.613 14 A CB -0.225 18.774 19.000 -0.000 0.000 0.846 14 A HN 0.134 8.284 8.150 -0.000 0.000 0.446 15 V N -1.952 117.961 119.914 -0.000 0.000 3.573 15 V HA -0.100 4.020 4.120 -0.000 0.000 0.270 15 V C -0.366 175.728 176.094 -0.000 0.000 1.221 15 V CA 0.142 62.442 62.300 -0.000 0.000 1.163 15 V CB 0.176 31.999 31.823 0.001 0.000 0.847 15 V HN -0.504 7.686 8.190 0.000 0.000 0.468 16 G N -0.853 107.946 108.800 -0.001 0.000 4.959 16 G HA2 0.249 4.208 3.960 -0.001 0.000 0.297 16 G HA3 0.249 4.208 3.960 -0.001 0.000 0.297 16 G C -0.521 174.378 174.900 -0.002 0.000 1.351 16 G CA -1.007 44.092 45.100 -0.001 0.000 1.016 16 G HN -0.384 7.829 8.290 -0.001 0.076 0.592 17 G N 0.882 109.680 108.800 -0.002 0.000 2.404 17 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.215 17 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.215 17 G C 1.295 176.194 174.900 -0.002 0.000 1.174 17 G CA 1.632 46.731 45.100 -0.003 0.000 0.780 17 G HN 0.117 8.406 8.290 -0.002 0.000 0.537 18 L N -0.106 121.116 121.223 -0.002 0.000 2.201 18 L HA 0.003 4.342 4.340 -0.002 0.000 0.212 18 L C 1.050 177.919 176.870 -0.002 0.000 1.105 18 L CA 1.437 56.276 54.840 -0.002 0.000 0.775 18 L CB -0.289 41.769 42.059 -0.001 0.000 0.913 18 L HN -0.503 7.726 8.230 -0.002 0.000 0.440 19 G N -4.908 103.891 108.800 -0.001 0.000 3.042 19 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.212 19 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.212 19 G C -0.636 174.263 174.900 -0.001 0.000 1.166 19 G CA -0.137 44.962 45.100 -0.001 0.000 0.767 19 G HN -0.060 8.204 8.290 -0.001 0.026 0.546 20 K N 1.921 122.320 120.400 -0.002 0.000 3.006 20 K HA 0.062 4.381 4.320 -0.002 0.000 0.262 20 K C -1.691 174.907 176.600 -0.003 0.000 1.289 20 K CA -0.425 55.861 56.287 -0.002 0.000 1.245 20 K CB -2.080 30.418 32.500 -0.003 0.000 1.614 20 K HN -0.456 7.588 8.250 -0.002 0.205 0.322 21 L N -0.037 121.185 121.223 -0.002 0.000 2.502 21 L HA 0.162 4.500 4.340 -0.002 0.000 0.249 21 L C -0.490 176.379 176.870 -0.002 0.000 1.446 21 L CA -0.342 54.497 54.840 -0.002 0.000 0.887 21 L CB 0.167 42.224 42.059 -0.002 0.000 1.126 21 L HN -0.320 7.813 8.230 -0.002 0.096 0.509 22 G N 1.721 110.520 108.800 -0.002 0.000 2.797 22 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.195 22 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.195 22 G C -0.246 174.653 174.900 -0.001 0.000 1.026 22 G CA 0.436 45.536 45.100 -0.001 0.000 0.759 22 G HN 0.636 9.407 8.290 -0.002 -0.482 0.475 23 K N 0.559 120.958 120.400 -0.001 0.000 2.296 23 K HA -0.151 4.169 4.320 -0.000 0.000 0.200 23 K C -0.797 175.802 176.600 -0.001 0.000 1.048 23 K CA 1.102 57.389 56.287 -0.001 0.000 0.966 23 K CB 0.195 32.695 32.500 -0.001 0.000 0.754 23 K HN -0.121 8.128 8.250 -0.001 0.000 0.466 24 D N -1.534 118.865 120.400 -0.001 0.000 2.342 24 D HA -0.065 4.798 4.640 -0.001 -0.224 0.260 24 D C -1.170 175.130 176.300 -0.001 0.000 1.278 24 D CA 0.245 54.244 54.000 -0.002 0.000 0.910 24 D CB -1.568 39.230 40.800 -0.003 0.000 1.079 24 D HN -0.611 7.720 8.370 -0.002 0.038 0.496 25 A N 3.635 126.455 122.820 -0.000 0.000 1.472 25 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 25 A C 0.378 177.962 177.584 0.001 0.000 1.836 25 A CA 1.166 53.203 52.037 0.000 0.000 1.436 25 A CB 1.609 20.609 19.000 0.000 0.000 1.362 25 A HN 0.702 9.222 8.150 -0.000 -0.370 0.359 26 V N 0.327 120.242 119.914 0.001 0.000 2.427 26 V HA -0.541 3.580 4.120 0.002 0.000 0.248 26 V C 1.003 177.099 176.094 0.003 0.000 1.051 26 V CA 4.401 66.702 62.300 0.002 0.000 1.048 26 V CB -0.014 31.811 31.823 0.003 0.000 0.666 26 V HN 0.223 8.413 8.190 0.001 0.000 0.456 27 E N -0.077 120.124 120.200 0.002 0.000 2.085 27 E HA -0.409 3.943 4.350 0.004 0.000 0.194 27 E C 1.789 178.390 176.600 0.002 0.000 0.994 27 E CA 3.686 60.087 56.400 0.002 0.000 0.801 27 E CB -1.356 28.344 29.700 -0.001 0.000 0.743 27 E HN 0.304 8.651 8.360 0.001 0.014 0.453 28 D N -1.764 118.636 120.400 0.000 0.000 2.084 28 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 28 D C 1.818 178.120 176.300 0.002 0.000 0.990 28 D CA 3.248 57.248 54.000 0.000 0.000 0.826 28 D CB -0.221 40.578 40.800 -0.001 0.000 0.971 28 D HN 0.003 8.269 8.370 0.000 0.104 0.453 29 L N -4.940 116.285 121.223 0.003 0.000 2.270 29 L HA 0.065 4.408 4.340 0.004 0.000 0.210 29 L C 2.188 179.062 176.870 0.006 0.000 1.104 29 L CA 2.594 57.436 54.840 0.004 0.000 0.804 29 L CB -0.554 41.507 42.059 0.003 0.000 0.937 29 L HN -0.841 7.391 8.230 0.003 0.000 0.450 30 E N -0.176 120.028 120.200 0.007 0.000 2.216 30 E HA -0.201 4.155 4.350 0.009 0.000 0.192 30 E C 2.475 179.083 176.600 0.014 0.000 0.988 30 E CA 2.189 58.595 56.400 0.010 0.000 0.834 30 E CB -0.753 28.952 29.700 0.009 0.000 0.772 30 E HN 0.359 8.722 8.360 0.006 0.000 0.479 31 S N -0.008 115.699 115.700 0.012 0.000 2.382 31 S HA -0.279 4.205 4.470 0.023 0.000 0.228 31 S C 1.842 176.453 174.600 0.020 0.000 1.027 31 S CA 3.155 61.364 58.200 0.016 0.000 0.991 31 S CB -0.255 62.949 63.200 0.006 0.000 0.823 31 S HN -0.253 8.062 8.310 0.008 0.000 0.469 32 V N -0.172 119.750 119.914 0.014 0.000 2.295 32 V HA -0.373 3.756 4.120 0.015 0.000 0.246 32 V C 2.242 178.346 176.094 0.016 0.000 1.049 32 V CA 3.364 65.673 62.300 0.014 0.000 1.024 32 V CB 0.096 31.925 31.823 0.009 0.000 0.648 32 V HN -0.902 7.286 8.190 0.010 0.009 0.447 33 G N -1.096 107.713 108.800 0.014 0.000 2.422 33 G HA2 -0.242 3.725 3.960 0.011 0.000 0.218 33 G HA3 -0.242 3.724 3.960 0.011 0.000 0.218 33 G C 0.381 175.292 174.900 0.017 0.000 1.140 33 G CA 1.519 46.627 45.100 0.013 0.000 0.775 33 G HN -0.623 7.674 8.290 0.013 0.000 0.545 34 K N 0.352 120.766 120.400 0.024 0.000 2.476 34 K HA 0.037 4.371 4.320 0.023 0.000 0.196 34 K C -1.218 175.411 176.600 0.048 0.000 1.025 34 K CA -0.669 55.638 56.287 0.032 0.000 1.138 34 K CB -0.176 32.347 32.500 0.039 0.000 0.860 34 K HN -0.340 7.823 8.250 0.024 0.101 0.515 35 G N -1.969 106.857 108.800 0.042 0.000 2.894 35 G HA2 -0.279 3.704 3.960 0.038 0.000 0.263 35 G HA3 -0.279 3.719 3.960 0.063 0.000 0.263 35 G C 0.003 174.944 174.900 0.068 0.000 1.013 35 G CA -0.420 44.713 45.100 0.054 0.000 1.226 35 G HN -0.551 7.545 8.290 0.031 0.213 0.563 36 A N 3.822 126.666 122.820 0.041 0.000 2.076 36 A HA -0.207 4.178 4.320 0.023 -0.052 0.220 36 A C 0.901 178.503 177.584 0.030 0.000 1.160 36 A CA 2.276 54.329 52.037 0.027 0.000 0.653 36 A CB 0.177 19.186 19.000 0.015 0.000 0.801 36 A HN -0.396 7.772 8.150 0.031 0.000 0.455 37 V N -1.141 118.801 119.914 0.045 0.000 2.287 37 V HA -0.530 3.608 4.120 0.030 0.000 0.248 37 V C 1.581 177.721 176.094 0.077 0.000 1.053 37 V CA 4.286 66.616 62.300 0.050 0.000 1.027 37 V CB -0.896 30.957 31.823 0.051 0.000 0.646 37 V HN -0.294 7.887 8.190 0.045 0.036 0.447 38 H N 0.471 119.541 119.070 -0.000 0.000 2.389 38 H HA -0.359 4.197 4.556 -0.000 0.000 0.299 38 H C 1.807 177.135 175.328 -0.000 0.000 1.081 38 H CA 3.527 59.575 56.048 -0.000 0.000 1.345 38 H CB 0.199 29.961 29.762 -0.000 0.000 1.393 38 H HN -0.482 7.817 8.280 0.177 0.088 0.520 39 D N -0.118 120.214 120.400 -0.114 0.000 2.078 39 D HA -0.338 4.130 4.640 -0.287 0.000 0.193 39 D C 2.057 178.274 176.300 -0.138 0.000 0.990 39 D CA 3.804 57.702 54.000 -0.169 0.000 0.827 39 D CB 0.018 40.779 40.800 -0.065 0.000 0.975 39 D HN -0.657 7.615 8.370 0.012 0.105 0.451 40 V N 0.038 119.910 119.914 -0.070 0.000 2.427 40 V HA -0.449 3.641 4.120 -0.051 0.000 0.248 40 V C 1.263 177.327 176.094 -0.050 0.000 1.051 40 V CA 3.369 65.639 62.300 -0.049 0.000 1.048 40 V CB -0.013 31.797 31.823 -0.023 0.000 0.666 40 V HN -0.544 7.621 8.190 -0.043 0.000 0.456 41 K N -0.190 120.184 120.400 -0.043 0.000 2.026 41 K HA -0.360 3.955 4.320 -0.008 0.000 0.208 41 K C 2.031 178.604 176.600 -0.044 0.000 1.048 41 K CA 2.704 58.980 56.287 -0.019 0.000 0.929 41 K CB -0.589 31.930 32.500 0.032 0.000 0.713 41 K HN -0.237 7.991 8.250 -0.036 0.000 0.439 42 D N -1.421 118.903 120.400 -0.127 0.000 2.144 42 D HA -0.198 4.410 4.640 -0.054 0.000 0.200 42 D C 2.215 178.459 176.300 -0.093 0.000 0.978 42 D CA 3.435 57.352 54.000 -0.139 0.000 0.833 42 D CB -0.043 40.544 40.800 -0.356 0.000 0.961 42 D HN -0.088 8.051 8.370 -0.205 0.108 0.470 43 V N 0.151 120.007 119.914 -0.097 0.000 2.427 43 V HA -0.375 3.710 4.120 -0.058 0.000 0.248 43 V C 1.310 177.382 176.094 -0.038 0.000 1.051 43 V CA 4.137 66.400 62.300 -0.062 0.000 1.048 43 V CB -0.002 31.786 31.823 -0.057 0.000 0.666 43 V HN -0.567 7.549 8.190 -0.123 0.000 0.456 44 L N -3.962 117.241 121.223 -0.033 0.000 2.376 44 L HA -0.281 4.049 4.340 -0.017 0.000 0.219 44 L C 0.924 177.786 176.870 -0.013 0.000 1.133 44 L CA 1.764 56.593 54.840 -0.019 0.000 0.816 44 L CB -0.494 41.556 42.059 -0.014 0.000 0.933 44 L HN -0.586 7.619 8.230 -0.041 0.000 0.449 45 D N -2.549 117.842 120.400 -0.014 0.000 2.290 45 D HA -0.023 4.616 4.640 -0.002 0.000 0.224 45 D C 0.698 176.994 176.300 -0.007 0.000 0.967 45 D CA 1.970 55.967 54.000 -0.005 0.000 0.893 45 D CB 1.400 42.202 40.800 0.003 0.000 1.037 45 D HN -0.920 7.264 8.370 -0.024 0.171 0.477 46 S N 1.023 116.715 115.700 -0.013 0.000 3.729 46 S HA 0.146 4.613 4.470 -0.006 0.000 0.235 46 S C -0.230 174.361 174.600 -0.015 0.000 1.367 46 S CA -0.536 57.657 58.200 -0.012 0.000 0.907 46 S CB -1.159 62.033 63.200 -0.013 0.000 1.471 46 S HN 0.141 8.324 8.310 -0.021 0.114 0.476 47 V N 7.009 126.916 119.914 -0.011 0.000 2.530 47 V HA -0.060 4.051 4.120 -0.014 0.000 0.282 47 V C -0.540 175.549 176.094 -0.009 0.000 1.048 47 V CA 0.158 62.451 62.300 -0.011 0.000 0.997 47 V CB 0.771 32.589 31.823 -0.009 0.000 0.987 47 V HN -0.488 7.663 8.190 -0.008 0.034 0.477 48 L N 0.000 121.217 121.223 -0.010 0.000 2.949 48 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 48 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 48 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 48 L HN 0.000 8.223 8.230 -0.012 0.000 0.502