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 2otl_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 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.767 122.164 120.400 -0.004 0.000 2.248 2 K HA 0.285 4.605 4.320 -0.000 0.000 0.281 2 K C 0.326 176.924 176.600 -0.004 0.000 1.054 2 K CA -0.544 55.740 56.287 -0.005 0.000 0.903 2 K CB 1.932 34.430 32.500 -0.004 0.000 1.077 2 K HN 0.793 nan 8.250 nan 0.000 0.474 3 K N 0.308 120.705 120.400 -0.005 0.000 2.130 3 K HA 0.327 4.647 4.320 -0.000 0.000 0.268 3 K C 0.061 176.659 176.600 -0.003 0.000 0.983 3 K CA -0.552 55.733 56.287 -0.004 0.000 0.893 3 K CB 1.179 33.676 32.500 -0.005 0.000 1.066 3 K HN 0.497 nan 8.250 nan 0.000 0.450 4 S N 1.493 117.192 115.700 -0.001 0.000 2.645 4 S HA 0.094 4.564 4.470 -0.000 0.000 0.266 4 S C 1.012 175.611 174.600 -0.001 0.000 1.258 4 S CA -0.670 57.530 58.200 -0.001 0.000 0.990 4 S CB 1.520 64.720 63.200 0.000 0.000 0.967 4 S HN 0.867 nan 8.310 nan 0.000 0.556 5 K N 0.363 120.763 120.400 -0.001 0.000 2.103 5 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 5 K C 2.124 178.724 176.600 0.000 0.000 1.048 5 K CA 1.371 57.658 56.287 -0.001 0.000 0.930 5 K CB -0.798 31.701 32.500 -0.000 0.000 0.716 5 K HN 0.752 nan 8.250 nan 0.000 0.444 6 A N 0.257 123.077 122.820 0.001 0.000 1.872 6 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 6 A C 2.184 179.769 177.584 0.002 0.000 1.187 6 A CA 1.955 53.993 52.037 0.002 0.000 0.614 6 A CB -0.957 18.044 19.000 0.003 0.000 0.826 6 A HN 0.364 nan 8.150 nan 0.000 0.442 7 T N -0.344 114.211 114.554 0.002 0.000 2.759 7 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 7 T C 1.979 176.679 174.700 0.002 0.000 1.042 7 T CA 1.911 64.013 62.100 0.002 0.000 1.140 7 T CB -0.189 68.680 68.868 0.002 0.000 0.864 7 T HN 0.599 nan 8.240 nan 0.000 0.455 8 K N 0.752 121.152 120.400 -0.000 0.000 2.148 8 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 8 K C 2.204 178.803 176.600 -0.000 0.000 1.050 8 K CA 1.130 57.416 56.287 -0.002 0.000 0.942 8 K CB 0.051 32.549 32.500 -0.004 0.000 0.724 8 K HN 0.215 nan 8.250 nan 0.000 0.446 9 K N 0.050 120.451 120.400 0.001 0.000 2.057 9 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 9 K C 2.225 178.828 176.600 0.005 0.000 1.050 9 K CA 1.223 57.512 56.287 0.003 0.000 0.935 9 K CB -0.018 32.484 32.500 0.003 0.000 0.715 9 K HN 0.126 nan 8.250 nan 0.000 0.439 10 R N 0.811 121.314 120.500 0.005 0.000 2.081 10 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 10 R C 2.386 178.690 176.300 0.008 0.000 1.131 10 R CA 1.110 57.214 56.100 0.007 0.000 0.960 10 R CB -0.418 29.887 30.300 0.007 0.000 0.856 10 R HN 0.152 nan 8.270 nan 0.000 0.436 11 L N 0.232 121.459 121.223 0.006 0.000 2.083 11 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 11 L C 2.698 179.571 176.870 0.006 0.000 1.083 11 L CA 1.148 55.992 54.840 0.007 0.000 0.752 11 L CB -0.590 41.470 42.059 0.002 0.000 0.899 11 L HN 0.264 nan 8.230 nan 0.000 0.433 12 A N 0.132 122.954 122.820 0.004 0.000 1.902 12 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 12 A C 2.395 179.984 177.584 0.007 0.000 1.181 12 A CA 2.007 54.046 52.037 0.004 0.000 0.623 12 A CB -0.437 18.565 19.000 0.002 0.000 0.818 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 K N -0.285 120.120 120.400 0.009 0.000 2.026 13 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 13 K C 1.913 178.520 176.600 0.012 0.000 1.048 13 K CA 1.459 57.752 56.287 0.011 0.000 0.929 13 K CB -0.357 32.149 32.500 0.010 0.000 0.713 13 K HN 0.454 nan 8.250 nan 0.000 0.439 14 L N 0.935 122.166 121.223 0.014 0.000 2.081 14 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 14 L C 2.264 179.146 176.870 0.019 0.000 1.080 14 L CA 1.734 56.584 54.840 0.017 0.000 0.754 14 L CB -0.521 41.550 42.059 0.019 0.000 0.893 14 L HN 0.395 nan 8.230 nan 0.000 0.433 15 D N -0.131 120.279 120.400 0.017 0.000 2.117 15 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 15 D C 1.996 178.306 176.300 0.017 0.000 0.982 15 D CA 1.304 55.315 54.000 0.018 0.000 0.828 15 D CB -0.062 40.745 40.800 0.011 0.000 0.967 15 D HN 0.183 nan 8.370 nan 0.000 0.464 16 N N -0.481 118.228 118.700 0.014 0.000 2.188 16 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 16 N C 1.647 177.163 175.510 0.011 0.000 1.018 16 N CA 0.671 53.729 53.050 0.013 0.000 0.858 16 N CB 0.046 38.541 38.487 0.013 0.000 0.989 16 N HN 0.364 nan 8.380 nan 0.000 0.426 17 Q N 0.168 119.975 119.800 0.012 0.000 2.291 17 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 17 Q C 1.165 177.170 176.000 0.008 0.000 0.970 17 Q CA 0.624 56.432 55.803 0.009 0.000 0.876 17 Q CB -0.219 28.526 28.738 0.012 0.000 0.935 17 Q HN 0.425 nan 8.270 nan 0.000 0.455 18 N N 1.079 119.788 118.700 0.015 0.000 2.575 18 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 18 N C -0.337 175.183 175.510 0.016 0.000 1.200 18 N CA -0.262 52.801 53.050 0.021 0.000 0.897 18 N CB 0.358 38.867 38.487 0.036 0.000 0.990 18 N HN 0.142 nan 8.380 nan 0.000 0.449 19 S N -0.484 115.219 115.700 0.005 0.000 2.669 19 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 19 S C 0.173 174.759 174.600 -0.023 0.000 1.225 19 S CA -0.874 57.324 58.200 -0.002 0.000 0.991 19 S CB 2.228 65.428 63.200 0.000 0.000 0.987 19 S HN 0.194 nan 8.310 nan 0.000 0.552 20 R N -0.307 120.175 120.500 -0.030 0.000 2.577 20 R HA 0.433 4.773 4.340 -0.000 0.000 0.269 20 R C -0.928 175.319 176.300 -0.088 0.000 1.084 20 R CA -0.623 55.443 56.100 -0.056 0.000 1.163 20 R CB 0.373 30.645 30.300 -0.047 0.000 1.100 20 R HN 0.594 nan 8.270 nan 0.000 0.547 21 V N 4.994 124.835 119.914 -0.122 0.000 2.470 21 V HA 0.135 4.255 4.120 -0.000 0.000 0.276 21 V C -1.730 174.234 176.094 -0.217 0.000 1.040 21 V CA -1.294 60.898 62.300 -0.180 0.000 1.008 21 V CB 0.501 32.211 31.823 -0.188 0.000 0.990 21 V HN 0.822 nan 8.190 nan 0.000 0.477 22 P HA -0.023 nan 4.420 nan 0.000 0.263 22 P C 0.822 177.910 177.300 -0.354 0.000 1.175 22 P CA 0.329 63.222 63.100 -0.344 0.000 0.761 22 P CB 0.780 32.128 31.700 -0.587 0.000 0.794 23 A N 5.329 128.068 122.820 -0.135 0.000 1.917 23 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 23 A C 2.042 179.624 177.584 -0.004 0.000 1.182 23 A CA 1.810 53.819 52.037 -0.046 0.000 0.633 23 A CB -1.597 17.426 19.000 0.038 0.000 0.819 23 A HN 0.858 nan 8.150 nan 0.000 0.448 24 W N -0.254 121.044 121.300 -0.002 0.000 2.374 24 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 24 W C 1.317 177.835 176.519 -0.001 0.000 1.218 24 W CA 1.211 58.556 57.345 -0.001 0.000 1.245 24 W CB -1.151 28.309 29.460 -0.000 0.000 1.126 24 W HN 0.120 nan 8.180 nan 0.000 0.545 25 V N 2.462 122.065 119.914 -0.519 0.000 2.407 25 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 25 V C 2.837 178.842 176.094 -0.149 0.000 1.055 25 V CA 2.133 64.154 62.300 -0.466 0.000 1.049 25 V CB -0.746 30.659 31.823 -0.697 0.000 0.662 25 V HN 0.083 nan 8.190 nan 0.000 0.455 26 M N -0.637 118.887 119.600 -0.125 0.000 2.080 26 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 26 M C 2.226 178.526 176.300 0.000 0.000 1.068 26 M CA 2.024 57.290 55.300 -0.057 0.000 1.109 26 M CB -1.067 31.504 32.600 -0.047 0.000 1.342 26 M HN 0.303 nan 8.290 nan 0.000 0.405 27 L N -0.366 120.883 121.223 0.043 0.000 2.056 27 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 27 L C 2.566 179.484 176.870 0.081 0.000 1.078 27 L CA 1.141 56.022 54.840 0.068 0.000 0.749 27 L CB -0.753 41.364 42.059 0.096 0.000 0.901 27 L HN 0.317 nan 8.230 nan 0.000 0.433 28 K N 0.249 120.725 120.400 0.128 0.000 2.280 28 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 28 K C 1.540 178.187 176.600 0.079 0.000 1.047 28 K CA 1.696 58.066 56.287 0.137 0.000 0.942 28 K CB 0.043 32.697 32.500 0.255 0.000 0.739 28 K HN 0.431 nan 8.250 nan 0.000 0.457 29 T N -2.646 111.935 114.554 0.045 0.000 3.092 29 T HA 0.104 4.454 4.350 -0.000 0.000 0.258 29 T C -0.110 174.601 174.700 0.017 0.000 1.031 29 T CA -0.133 61.981 62.100 0.023 0.000 0.925 29 T CB 0.133 69.000 68.868 -0.002 0.000 1.036 29 T HN 0.131 nan 8.240 nan 0.000 0.544 30 D N 1.848 122.262 120.400 0.023 0.000 2.792 30 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 30 D C 0.395 176.700 176.300 0.009 0.000 1.160 30 D CA 1.238 55.249 54.000 0.017 0.000 0.697 30 D CB -0.963 39.847 40.800 0.018 0.000 1.070 30 D HN 0.747 nan 8.370 nan 0.000 0.426 36 N N 2.019 120.526 118.700 -0.322 0.000 2.401 36 N HA 0.077 4.817 4.740 -0.000 0.000 0.255 36 N C 0.115 175.465 175.510 -0.267 0.000 1.110 36 N CA 0.152 53.035 53.050 -0.280 0.000 0.949 36 N CB 0.625 39.032 38.487 -0.134 0.000 1.110 36 N HN 0.553 nan 8.380 nan 0.000 0.490 37 H N 1.819 120.877 119.070 -0.019 0.000 2.556 37 H HA 0.140 4.696 4.556 0.000 0.000 0.268 37 H C 0.176 175.499 175.328 -0.010 0.000 0.996 37 H CA 0.682 56.721 56.048 -0.015 0.000 1.157 37 H CB 0.544 30.297 29.762 -0.015 0.000 1.355 37 H HN 0.423 nan 8.280 nan 0.000 0.597 38 K N 1.253 121.689 120.400 0.061 0.000 2.861 38 K HA 0.194 4.514 4.320 -0.000 0.000 0.210 38 K C -0.320 176.294 176.600 0.024 0.000 1.112 38 K CA -0.248 56.065 56.287 0.043 0.000 1.076 38 K CB 0.753 33.277 32.500 0.039 0.000 0.853 38 K HN 0.162 nan 8.250 nan 0.000 0.463 39 R N 1.824 122.335 120.500 0.017 0.000 2.316 39 R HA 0.151 4.491 4.340 -0.000 0.000 0.314 39 R C 0.013 176.334 176.300 0.035 0.000 1.069 39 R CA 0.046 56.157 56.100 0.020 0.000 0.959 39 R CB 0.618 30.923 30.300 0.008 0.000 0.987 39 R HN 0.087 nan 8.270 nan 0.000 0.446 40 R N 2.619 123.147 120.500 0.047 0.000 2.439 40 R HA 0.145 4.485 4.340 -0.000 0.000 0.310 40 R C -1.180 175.172 176.300 0.086 0.000 0.955 40 R CA -0.760 55.374 56.100 0.056 0.000 0.853 40 R CB 0.926 31.252 30.300 0.043 0.000 1.171 40 R HN 0.594 nan 8.270 nan 0.000 0.449 41 H N 4.380 123.429 119.070 -0.035 0.000 2.487 41 H HA 0.103 4.659 4.556 -0.000 0.000 0.333 41 H C 1.029 176.309 175.328 -0.080 0.000 1.114 41 H CA -0.335 55.659 56.048 -0.089 0.000 1.310 41 H CB 0.681 30.311 29.762 -0.220 0.000 1.462 41 H HN 0.728 nan 8.280 nan 0.000 0.516 42 W N 4.518 125.487 121.300 -0.552 0.000 2.342 42 W HA -0.133 4.527 4.660 0.000 0.000 0.297 42 W C 1.183 177.597 176.519 -0.174 0.000 1.213 42 W CA 0.888 58.040 57.345 -0.322 0.000 1.251 42 W CB -0.361 28.903 29.460 -0.326 0.000 1.136 42 W HN 0.559 nan 8.180 nan 0.000 0.526 43 R N 0.274 120.166 120.500 -1.014 0.000 2.055 43 R HA 0.006 4.346 4.340 -0.000 0.000 0.221 43 R C 2.711 178.894 176.300 -0.196 0.000 1.154 43 R CA 0.509 56.219 56.100 -0.651 0.000 0.975 43 R CB -0.227 29.351 30.300 -1.205 0.000 0.869 43 R HN -0.209 nan 8.270 nan 0.000 0.437 44 R N 0.781 121.249 120.500 -0.053 0.000 2.120 44 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 44 R C 0.444 176.726 176.300 -0.030 0.000 1.123 44 R CA 0.809 56.870 56.100 -0.065 0.000 0.975 44 R CB -0.577 29.655 30.300 -0.113 0.000 0.866 44 R HN 0.312 nan 8.270 nan 0.000 0.446 45 N N 0.396 119.092 118.700 -0.007 0.000 2.563 45 N HA 0.127 4.867 4.740 -0.000 0.000 0.288 45 N C -1.130 174.389 175.510 0.014 0.000 1.246 45 N CA -0.424 52.630 53.050 0.007 0.000 0.946 45 N CB 1.278 39.779 38.487 0.023 0.000 1.213 45 N HN -0.109 nan 8.380 nan 0.000 0.578 46 D N -0.493 119.918 120.400 0.020 0.000 2.855 46 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 46 D C -0.395 175.920 176.300 0.025 0.000 1.277 46 D CA -0.483 53.533 54.000 0.026 0.000 0.918 46 D CB 1.177 41.989 40.800 0.020 0.000 1.462 46 D HN 0.469 nan 8.370 nan 0.000 0.559 47 T N 0.883 115.455 114.554 0.030 0.000 2.771 47 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 47 T C 0.348 175.061 174.700 0.020 0.000 1.005 47 T CA -0.576 61.539 62.100 0.026 0.000 0.944 47 T CB 0.853 69.738 68.868 0.028 0.000 1.147 47 T HN 0.187 nan 8.240 nan 0.000 0.534 48 D N 0.258 120.668 120.400 0.017 0.000 2.451 48 D HA 0.484 5.124 4.640 -0.000 0.000 0.259 48 D C 0.294 176.602 176.300 0.013 0.000 1.201 48 D CA 0.002 54.010 54.000 0.014 0.000 1.028 48 D CB 0.350 41.157 40.800 0.012 0.000 1.095 48 D HN 0.876 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440