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 3i55_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.373 121.771 120.400 -0.003 0.000 2.248 2 K HA 0.299 4.619 4.320 -0.000 0.000 0.281 2 K C 0.201 176.799 176.600 -0.003 0.000 1.054 2 K CA -0.506 55.779 56.287 -0.004 0.000 0.903 2 K CB 1.884 34.382 32.500 -0.003 0.000 1.077 2 K HN 0.777 nan 8.250 nan 0.000 0.474 3 K N 0.026 120.423 120.400 -0.004 0.000 2.159 3 K HA 0.315 4.635 4.320 -0.000 0.000 0.266 3 K C 0.148 176.746 176.600 -0.002 0.000 0.975 3 K CA -0.637 55.649 56.287 -0.003 0.000 0.865 3 K CB 1.259 33.756 32.500 -0.004 0.000 1.087 3 K HN 0.511 nan 8.250 nan 0.000 0.446 4 S N 1.573 117.273 115.700 -0.001 0.000 2.645 4 S HA 0.078 4.548 4.470 -0.000 0.000 0.266 4 S C 1.058 175.658 174.600 -0.000 0.000 1.258 4 S CA -0.565 57.635 58.200 -0.001 0.000 0.990 4 S CB 1.432 64.632 63.200 0.000 0.000 0.967 4 S HN 0.882 nan 8.310 nan 0.000 0.556 5 K N 0.428 120.828 120.400 -0.000 0.000 2.063 5 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 5 K C 2.180 178.781 176.600 0.001 0.000 1.048 5 K CA 1.483 57.770 56.287 -0.000 0.000 0.928 5 K CB -0.861 31.639 32.500 0.000 0.000 0.713 5 K HN 0.746 nan 8.250 nan 0.000 0.442 6 A N 0.335 123.156 122.820 0.002 0.000 1.854 6 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 6 A C 2.167 179.753 177.584 0.003 0.000 1.192 6 A CA 2.066 54.104 52.037 0.003 0.000 0.611 6 A CB -1.116 17.886 19.000 0.003 0.000 0.832 6 A HN 0.403 nan 8.150 nan 0.000 0.442 7 T N -0.286 114.270 114.554 0.003 0.000 2.760 7 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 7 T C 1.905 176.607 174.700 0.003 0.000 1.047 7 T CA 1.991 64.093 62.100 0.003 0.000 1.139 7 T CB -0.194 68.676 68.868 0.002 0.000 0.855 7 T HN 0.573 nan 8.240 nan 0.000 0.471 8 K N 0.643 121.043 120.400 0.001 0.000 2.021 8 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 8 K C 2.342 178.943 176.600 0.002 0.000 1.047 8 K CA 0.867 57.154 56.287 0.000 0.000 0.943 8 K CB 0.023 32.522 32.500 -0.002 0.000 0.725 8 K HN 0.182 nan 8.250 nan 0.000 0.439 9 K N 0.472 120.874 120.400 0.003 0.000 2.044 9 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 9 K C 2.264 178.867 176.600 0.006 0.000 1.049 9 K CA 1.577 57.866 56.287 0.004 0.000 0.927 9 K CB -0.168 32.335 32.500 0.005 0.000 0.713 9 K HN 0.157 nan 8.250 nan 0.000 0.443 10 R N 0.897 121.401 120.500 0.006 0.000 2.088 10 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 10 R C 2.508 178.813 176.300 0.009 0.000 1.136 10 R CA 1.370 57.475 56.100 0.008 0.000 0.926 10 R CB -0.722 29.583 30.300 0.008 0.000 0.837 10 R HN 0.160 nan 8.270 nan 0.000 0.429 11 L N 0.558 121.786 121.223 0.008 0.000 2.137 11 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 11 L C 2.706 179.581 176.870 0.008 0.000 1.085 11 L CA 1.341 56.187 54.840 0.009 0.000 0.760 11 L CB -0.684 41.378 42.059 0.005 0.000 0.893 11 L HN 0.340 nan 8.230 nan 0.000 0.434 12 A N 0.312 123.136 122.820 0.006 0.000 1.845 12 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 12 A C 2.381 179.971 177.584 0.010 0.000 1.195 12 A CA 2.066 54.107 52.037 0.006 0.000 0.616 12 A CB -0.553 18.450 19.000 0.005 0.000 0.832 12 A HN 0.360 nan 8.150 nan 0.000 0.443 13 K N -0.332 120.075 120.400 0.011 0.000 2.034 13 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 13 K C 1.972 178.581 176.600 0.015 0.000 1.051 13 K CA 1.864 58.158 56.287 0.013 0.000 0.931 13 K CB -0.456 32.051 32.500 0.012 0.000 0.715 13 K HN 0.421 nan 8.250 nan 0.000 0.446 14 L N 0.956 122.189 121.223 0.016 0.000 2.051 14 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 14 L C 2.392 179.276 176.870 0.024 0.000 1.076 14 L CA 1.929 56.781 54.840 0.020 0.000 0.758 14 L CB -0.536 41.535 42.059 0.021 0.000 0.890 14 L HN 0.471 nan 8.230 nan 0.000 0.433 15 D N -0.451 119.962 120.400 0.022 0.000 2.117 15 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 15 D C 1.889 178.203 176.300 0.023 0.000 0.982 15 D CA 1.579 55.593 54.000 0.025 0.000 0.828 15 D CB -0.082 40.728 40.800 0.017 0.000 0.967 15 D HN 0.272 nan 8.370 nan 0.000 0.464 16 N N -0.775 117.935 118.700 0.018 0.000 2.142 16 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 16 N C 1.625 177.143 175.510 0.014 0.000 1.023 16 N CA 0.589 53.648 53.050 0.016 0.000 0.852 16 N CB 0.007 38.503 38.487 0.015 0.000 0.998 16 N HN 0.267 nan 8.380 nan 0.000 0.424 17 Q N 0.086 119.895 119.800 0.015 0.000 2.443 17 Q HA -0.123 4.217 4.340 -0.000 0.000 0.213 17 Q C 0.733 176.739 176.000 0.011 0.000 0.982 17 Q CA 0.676 56.486 55.803 0.012 0.000 0.894 17 Q CB -0.427 28.320 28.738 0.015 0.000 0.947 17 Q HN 0.470 nan 8.270 nan 0.000 0.480 18 N N 1.014 119.725 118.700 0.018 0.000 2.362 18 N HA -0.017 4.723 4.740 -0.000 0.000 0.204 18 N C -0.419 175.101 175.510 0.016 0.000 1.166 18 N CA -0.337 52.727 53.050 0.024 0.000 0.831 18 N CB 0.440 38.952 38.487 0.043 0.000 1.008 18 N HN 0.151 nan 8.380 nan 0.000 0.472 19 S N -0.606 115.096 115.700 0.003 0.000 2.672 19 S HA 0.317 4.787 4.470 -0.000 0.000 0.276 19 S C 0.088 174.670 174.600 -0.029 0.000 1.207 19 S CA -0.930 57.266 58.200 -0.006 0.000 1.002 19 S CB 2.217 65.414 63.200 -0.005 0.000 0.998 19 S HN 0.233 nan 8.310 nan 0.000 0.542 20 R N 0.143 120.620 120.500 -0.038 0.000 2.577 20 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 20 R C -0.897 175.343 176.300 -0.100 0.000 1.084 20 R CA -0.656 55.405 56.100 -0.065 0.000 1.163 20 R CB 0.394 30.661 30.300 -0.055 0.000 1.100 20 R HN 0.612 nan 8.270 nan 0.000 0.547 21 V N 5.695 125.531 119.914 -0.131 0.000 2.421 21 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 21 V C -1.695 174.259 176.094 -0.234 0.000 1.031 21 V CA -1.161 61.024 62.300 -0.191 0.000 1.032 21 V CB 0.213 31.922 31.823 -0.190 0.000 1.009 21 V HN 0.842 nan 8.190 nan 0.000 0.477 22 P HA -0.082 nan 4.420 nan 0.000 0.261 22 P C 0.947 178.020 177.300 -0.378 0.000 1.165 22 P CA 0.636 63.522 63.100 -0.356 0.000 0.759 22 P CB 0.746 32.115 31.700 -0.551 0.000 0.772 23 A N 6.217 128.950 122.820 -0.145 0.000 1.909 23 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 23 A C 2.076 179.658 177.584 -0.004 0.000 1.223 23 A CA 2.347 54.358 52.037 -0.045 0.000 0.658 23 A CB -1.908 17.120 19.000 0.048 0.000 0.831 23 A HN 0.853 nan 8.150 nan 0.000 0.462 24 W N -0.137 121.163 121.300 -0.001 0.000 2.342 24 W HA -0.096 4.564 4.660 -0.000 0.000 0.297 24 W C 1.461 177.980 176.519 0.001 0.000 1.213 24 W CA 1.330 58.675 57.345 0.000 0.000 1.251 24 W CB -1.422 28.039 29.460 0.001 0.000 1.136 24 W HN 0.149 nan 8.180 nan 0.000 0.526 25 V N 2.456 122.103 119.914 -0.445 0.000 2.469 25 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 25 V C 2.814 178.843 176.094 -0.109 0.000 1.064 25 V CA 2.243 64.324 62.300 -0.364 0.000 1.066 25 V CB -0.821 30.620 31.823 -0.637 0.000 0.667 25 V HN 0.101 nan 8.190 nan 0.000 0.461 26 M N -0.585 118.954 119.600 -0.102 0.000 2.080 26 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 26 M C 2.187 178.495 176.300 0.012 0.000 1.068 26 M CA 1.994 57.268 55.300 -0.044 0.000 1.109 26 M CB -1.081 31.496 32.600 -0.039 0.000 1.342 26 M HN 0.317 nan 8.290 nan 0.000 0.405 27 L N -0.469 120.788 121.223 0.057 0.000 2.023 27 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 27 L C 2.530 179.454 176.870 0.090 0.000 1.073 27 L CA 1.054 55.940 54.840 0.076 0.000 0.745 27 L CB -0.896 41.223 42.059 0.101 0.000 0.900 27 L HN 0.289 nan 8.230 nan 0.000 0.435 28 K N 0.327 120.815 120.400 0.147 0.000 2.360 28 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 28 K C 1.589 178.246 176.600 0.095 0.000 1.046 28 K CA 1.736 58.114 56.287 0.151 0.000 0.940 28 K CB 0.020 32.685 32.500 0.276 0.000 0.748 28 K HN 0.474 nan 8.250 nan 0.000 0.465 29 T N -2.898 111.694 114.554 0.063 0.000 3.040 29 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 29 T C -0.360 174.356 174.700 0.026 0.000 1.005 29 T CA -0.201 61.921 62.100 0.038 0.000 0.906 29 T CB 0.112 68.990 68.868 0.017 0.000 1.082 29 T HN 0.136 nan 8.240 nan 0.000 0.531 30 D N 2.630 123.047 120.400 0.029 0.000 2.740 30 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 30 D C 0.342 176.649 176.300 0.012 0.000 1.194 30 D CA 1.101 55.113 54.000 0.021 0.000 0.673 30 D CB -1.115 39.698 40.800 0.021 0.000 0.995 30 D HN 0.752 nan 8.370 nan 0.000 0.411 36 N N 2.062 120.538 118.700 -0.373 0.000 2.558 36 N HA 0.111 4.851 4.740 -0.000 0.000 0.233 36 N C -0.301 175.042 175.510 -0.277 0.000 1.038 36 N CA -0.273 52.599 53.050 -0.296 0.000 0.934 36 N CB 0.470 38.869 38.487 -0.146 0.000 1.175 36 N HN 0.515 nan 8.380 nan 0.000 0.512 37 H N 2.022 121.080 119.070 -0.021 0.000 2.606 37 H HA 0.109 4.665 4.556 0.000 0.000 0.283 37 H C 0.069 175.391 175.328 -0.010 0.000 1.084 37 H CA 0.554 56.593 56.048 -0.016 0.000 1.191 37 H CB 0.154 29.907 29.762 -0.015 0.000 1.289 37 H HN 0.431 nan 8.280 nan 0.000 0.628 38 K N 0.822 121.249 120.400 0.046 0.000 2.895 38 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 38 K C -0.372 176.240 176.600 0.021 0.000 1.133 38 K CA -0.294 56.016 56.287 0.039 0.000 1.060 38 K CB 0.932 33.456 32.500 0.039 0.000 0.735 38 K HN 0.198 nan 8.250 nan 0.000 0.451 39 R N 1.998 122.504 120.500 0.009 0.000 2.288 39 R HA 0.150 4.490 4.340 -0.000 0.000 0.330 39 R C 0.015 176.336 176.300 0.035 0.000 1.069 39 R CA -0.024 56.085 56.100 0.014 0.000 0.941 39 R CB 0.549 30.847 30.300 -0.004 0.000 0.998 39 R HN 0.046 nan 8.270 nan 0.000 0.452 40 R N 2.559 123.091 120.500 0.052 0.000 2.338 40 R HA 0.132 4.472 4.340 -0.000 0.000 0.317 40 R C -1.010 175.358 176.300 0.113 0.000 0.968 40 R CA -0.765 55.374 56.100 0.066 0.000 0.849 40 R CB 0.831 31.161 30.300 0.051 0.000 1.128 40 R HN 0.540 nan 8.270 nan 0.000 0.448 41 H N 4.926 123.983 119.070 -0.022 0.000 2.473 41 H HA 0.079 4.636 4.556 -0.000 0.000 0.327 41 H C 0.913 176.208 175.328 -0.055 0.000 1.105 41 H CA -0.624 55.386 56.048 -0.062 0.000 1.280 41 H CB 0.664 30.317 29.762 -0.181 0.000 1.450 41 H HN 0.753 nan 8.280 nan 0.000 0.492 42 W N 4.663 125.660 121.300 -0.505 0.000 2.364 42 W HA -0.139 4.521 4.660 0.000 0.000 0.281 42 W C 0.859 177.177 176.519 -0.334 0.000 1.219 42 W CA 0.764 57.890 57.345 -0.365 0.000 1.220 42 W CB -0.222 29.049 29.460 -0.316 0.000 1.127 42 W HN 0.553 nan 8.180 nan 0.000 0.556 43 R N 0.038 119.788 120.500 -1.251 0.000 2.084 43 R HA 0.063 4.403 4.340 -0.000 0.000 0.209 43 R C 2.706 178.824 176.300 -0.303 0.000 1.173 43 R CA -0.036 55.560 56.100 -0.840 0.000 1.053 43 R CB -0.189 29.297 30.300 -1.357 0.000 0.948 43 R HN -0.231 nan 8.270 nan 0.000 0.460 44 R N 0.941 121.373 120.500 -0.113 0.000 2.120 44 R HA 0.031 4.371 4.340 -0.000 0.000 0.234 44 R C 0.649 176.931 176.300 -0.030 0.000 1.123 44 R CA 0.883 56.962 56.100 -0.036 0.000 0.975 44 R CB -0.556 29.742 30.300 -0.004 0.000 0.866 44 R HN 0.312 nan 8.270 nan 0.000 0.446 45 N N 0.325 119.011 118.700 -0.022 0.000 2.620 45 N HA 0.085 4.825 4.740 -0.000 0.000 0.307 45 N C -0.680 174.827 175.510 -0.005 0.000 1.316 45 N CA -0.226 52.822 53.050 -0.004 0.000 0.931 45 N CB 0.774 39.272 38.487 0.019 0.000 1.116 45 N HN -0.010 nan 8.380 nan 0.000 0.573 46 D N 0.045 120.451 120.400 0.009 0.000 2.871 46 D HA 0.077 4.717 4.640 -0.000 0.000 0.209 46 D C -1.054 175.256 176.300 0.018 0.000 1.292 46 D CA -0.235 53.774 54.000 0.014 0.000 0.869 46 D CB 1.420 42.225 40.800 0.009 0.000 1.663 46 D HN 0.501 nan 8.370 nan 0.000 0.557 47 T N 1.053 115.621 114.554 0.022 0.000 2.902 47 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 47 T C 0.446 175.156 174.700 0.017 0.000 0.992 47 T CA -0.560 61.553 62.100 0.021 0.000 1.015 47 T CB 1.481 70.364 68.868 0.024 0.000 1.044 47 T HN 0.167 nan 8.240 nan 0.000 0.520 48 D N 0.641 121.049 120.400 0.014 0.000 2.346 48 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 48 D C 0.619 176.926 176.300 0.011 0.000 1.308 48 D CA 0.264 54.271 54.000 0.011 0.000 0.987 48 D CB -0.052 40.754 40.800 0.010 0.000 1.114 48 D HN 0.874 nan 8.370 nan 0.000 0.529 49 E N 0.000 120.206 120.200 0.009 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.008 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440