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 1s72_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 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 K N 1.377 121.774 120.400 -0.006 0.000 2.389 2 K HA 0.282 4.602 4.320 -0.000 0.000 0.261 2 K C 0.079 176.676 176.600 -0.005 0.000 1.014 2 K CA -0.627 55.657 56.287 -0.006 0.000 0.920 2 K CB 1.890 34.387 32.500 -0.005 0.000 1.149 2 K HN 0.793 nan 8.250 nan 0.000 0.444 3 K N 0.398 120.794 120.400 -0.007 0.000 2.144 3 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 3 K C 0.211 176.809 176.600 -0.004 0.000 1.005 3 K CA -0.461 55.823 56.287 -0.005 0.000 0.932 3 K CB 1.033 33.529 32.500 -0.007 0.000 1.021 3 K HN 0.456 nan 8.250 nan 0.000 0.462 4 S N 1.176 116.875 115.700 -0.003 0.000 2.681 4 S HA 0.115 4.585 4.470 -0.000 0.000 0.270 4 S C 1.008 175.607 174.600 -0.002 0.000 1.209 4 S CA -0.699 57.500 58.200 -0.002 0.000 0.988 4 S CB 1.498 64.698 63.200 -0.001 0.000 1.006 4 S HN 0.857 nan 8.310 nan 0.000 0.558 5 K N 0.145 120.545 120.400 -0.001 0.000 2.057 5 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 5 K C 2.162 178.762 176.600 -0.000 0.000 1.049 5 K CA 1.302 57.588 56.287 -0.001 0.000 0.931 5 K CB -0.839 31.661 32.500 -0.001 0.000 0.714 5 K HN 0.732 nan 8.250 nan 0.000 0.440 6 A N 0.326 123.147 122.820 0.001 0.000 1.898 6 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 6 A C 2.183 179.768 177.584 0.002 0.000 1.181 6 A CA 1.994 54.032 52.037 0.002 0.000 0.620 6 A CB -0.939 18.062 19.000 0.002 0.000 0.819 6 A HN 0.384 nan 8.150 nan 0.000 0.442 7 T N -0.394 114.161 114.554 0.001 0.000 2.746 7 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 7 T C 1.989 176.689 174.700 0.001 0.000 1.039 7 T CA 1.828 63.929 62.100 0.002 0.000 1.142 7 T CB -0.186 68.683 68.868 0.001 0.000 0.866 7 T HN 0.610 nan 8.240 nan 0.000 0.444 8 K N 0.914 121.313 120.400 -0.001 0.000 2.103 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 8 K C 2.190 178.789 176.600 -0.000 0.000 1.048 8 K CA 1.334 57.620 56.287 -0.002 0.000 0.930 8 K CB 0.009 32.507 32.500 -0.004 0.000 0.716 8 K HN 0.231 nan 8.250 nan 0.000 0.444 9 K N 0.032 120.433 120.400 0.001 0.000 2.057 9 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 9 K C 2.285 178.888 176.600 0.005 0.000 1.049 9 K CA 1.491 57.779 56.287 0.003 0.000 0.931 9 K CB -0.090 32.413 32.500 0.004 0.000 0.714 9 K HN 0.126 nan 8.250 nan 0.000 0.440 10 R N 0.790 121.294 120.500 0.005 0.000 2.081 10 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 10 R C 2.370 178.675 176.300 0.008 0.000 1.131 10 R CA 1.166 57.270 56.100 0.007 0.000 0.960 10 R CB -0.393 29.911 30.300 0.008 0.000 0.856 10 R HN 0.160 nan 8.270 nan 0.000 0.436 11 L N 0.062 121.288 121.223 0.006 0.000 2.083 11 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 11 L C 2.691 179.565 176.870 0.006 0.000 1.083 11 L CA 1.145 55.989 54.840 0.006 0.000 0.752 11 L CB -0.616 41.444 42.059 0.001 0.000 0.899 11 L HN 0.259 nan 8.230 nan 0.000 0.433 12 A N 0.262 123.084 122.820 0.004 0.000 1.883 12 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 12 A C 2.407 179.997 177.584 0.009 0.000 1.186 12 A CA 2.118 54.158 52.037 0.005 0.000 0.624 12 A CB -0.502 18.500 19.000 0.004 0.000 0.822 12 A HN 0.331 nan 8.150 nan 0.000 0.444 13 K N -0.364 120.042 120.400 0.010 0.000 2.032 13 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 13 K C 1.917 178.526 176.600 0.015 0.000 1.048 13 K CA 1.547 57.841 56.287 0.013 0.000 0.927 13 K CB -0.346 32.162 32.500 0.012 0.000 0.712 13 K HN 0.476 nan 8.250 nan 0.000 0.441 14 L N 0.768 122.000 121.223 0.016 0.000 2.079 14 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 14 L C 2.254 179.138 176.870 0.024 0.000 1.081 14 L CA 1.605 56.457 54.840 0.021 0.000 0.752 14 L CB -0.471 41.601 42.059 0.022 0.000 0.896 14 L HN 0.358 nan 8.230 nan 0.000 0.433 15 D N -0.136 120.276 120.400 0.021 0.000 2.144 15 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 15 D C 1.944 178.257 176.300 0.023 0.000 0.978 15 D CA 1.307 55.321 54.000 0.023 0.000 0.833 15 D CB -0.038 40.771 40.800 0.015 0.000 0.961 15 D HN 0.220 nan 8.370 nan 0.000 0.470 16 N N -0.641 118.070 118.700 0.019 0.000 2.188 16 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 16 N C 1.612 177.132 175.510 0.017 0.000 1.018 16 N CA 0.578 53.639 53.050 0.018 0.000 0.858 16 N CB 0.031 38.528 38.487 0.017 0.000 0.989 16 N HN 0.290 nan 8.380 nan 0.000 0.426 17 Q N 0.078 119.888 119.800 0.017 0.000 2.437 17 Q HA -0.034 4.306 4.340 -0.000 0.000 0.210 17 Q C 0.747 176.756 176.000 0.014 0.000 0.972 17 Q CA 0.559 56.371 55.803 0.015 0.000 0.903 17 Q CB -0.196 28.552 28.738 0.017 0.000 0.967 17 Q HN 0.431 nan 8.270 nan 0.000 0.486 18 N N 0.902 119.615 118.700 0.021 0.000 2.421 18 N HA -0.021 4.719 4.740 -0.000 0.000 0.201 18 N C -0.121 175.401 175.510 0.021 0.000 1.198 18 N CA -0.360 52.706 53.050 0.027 0.000 0.838 18 N CB 0.446 38.960 38.487 0.044 0.000 1.011 18 N HN 0.118 nan 8.380 nan 0.000 0.463 19 S N -0.426 115.280 115.700 0.010 0.000 2.707 19 S HA 0.308 4.778 4.470 -0.000 0.000 0.276 19 S C 0.123 174.712 174.600 -0.018 0.000 1.179 19 S CA -0.818 57.383 58.200 0.003 0.000 0.992 19 S CB 2.074 65.277 63.200 0.005 0.000 1.030 19 S HN 0.217 nan 8.310 nan 0.000 0.554 20 R N -0.060 120.424 120.500 -0.027 0.000 2.549 20 R HA 0.539 4.879 4.340 -0.000 0.000 0.267 20 R C -1.024 175.226 176.300 -0.084 0.000 1.045 20 R CA -0.772 55.296 56.100 -0.054 0.000 1.115 20 R CB 0.775 31.047 30.300 -0.047 0.000 1.121 20 R HN 0.606 nan 8.270 nan 0.000 0.543 21 V N 5.442 125.286 119.914 -0.117 0.000 2.450 21 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 21 V C -1.661 174.309 176.094 -0.206 0.000 1.019 21 V CA -0.986 61.212 62.300 -0.171 0.000 1.062 21 V CB 0.302 32.018 31.823 -0.178 0.000 0.979 21 V HN 0.829 nan 8.190 nan 0.000 0.477 22 P HA 0.022 nan 4.420 nan 0.000 0.266 22 P C 0.730 177.821 177.300 -0.348 0.000 1.193 22 P CA 0.222 63.134 63.100 -0.314 0.000 0.770 22 P CB 0.853 32.277 31.700 -0.459 0.000 0.836 23 A N 4.680 127.414 122.820 -0.142 0.000 1.892 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 23 A C 2.052 179.618 177.584 -0.031 0.000 1.188 23 A CA 1.897 53.901 52.037 -0.054 0.000 0.631 23 A CB -1.787 17.238 19.000 0.042 0.000 0.822 23 A HN 0.856 nan 8.150 nan 0.000 0.447 24 W N -0.092 121.207 121.300 -0.001 0.000 2.387 24 W HA -0.064 4.596 4.660 -0.000 0.000 0.272 24 W C 1.198 177.717 176.519 0.001 0.000 1.224 24 W CA 1.287 58.632 57.345 0.000 0.000 1.210 24 W CB -1.185 28.276 29.460 0.001 0.000 1.125 24 W HN 0.133 nan 8.180 nan 0.000 0.572 25 V N 2.050 121.596 119.914 -0.612 0.000 2.809 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.256 25 V C 2.676 178.650 176.094 -0.200 0.000 1.080 25 V CA 1.610 63.578 62.300 -0.554 0.000 1.102 25 V CB -0.603 30.752 31.823 -0.779 0.000 0.705 25 V HN 0.065 nan 8.190 nan 0.000 0.475 26 M N -0.601 118.913 119.600 -0.144 0.000 2.123 26 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 26 M C 2.201 178.496 176.300 -0.010 0.000 1.069 26 M CA 1.785 57.044 55.300 -0.069 0.000 1.133 26 M CB -1.010 31.556 32.600 -0.057 0.000 1.356 26 M HN 0.275 nan 8.290 nan 0.000 0.415 27 L N -0.181 121.061 121.223 0.032 0.000 2.056 27 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 27 L C 2.556 179.471 176.870 0.075 0.000 1.078 27 L CA 1.173 56.050 54.840 0.061 0.000 0.749 27 L CB -0.712 41.404 42.059 0.095 0.000 0.901 27 L HN 0.321 nan 8.230 nan 0.000 0.433 28 K N 0.051 120.518 120.400 0.112 0.000 2.283 28 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 28 K C 1.634 178.275 176.600 0.068 0.000 1.048 28 K CA 1.614 57.976 56.287 0.125 0.000 0.948 28 K CB 0.110 32.751 32.500 0.236 0.000 0.742 28 K HN 0.404 nan 8.250 nan 0.000 0.458 29 T N -2.575 111.998 114.554 0.031 0.000 3.044 29 T HA 0.095 4.445 4.350 -0.000 0.000 0.260 29 T C -0.137 174.569 174.700 0.010 0.000 1.019 29 T CA -0.158 61.950 62.100 0.013 0.000 0.921 29 T CB 0.131 68.992 68.868 -0.012 0.000 1.053 29 T HN 0.149 nan 8.240 nan 0.000 0.533 30 D N 2.182 122.590 120.400 0.015 0.000 2.751 30 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 30 D C 0.291 176.593 176.300 0.003 0.000 1.149 30 D CA 1.158 55.165 54.000 0.012 0.000 0.682 30 D CB -0.959 39.849 40.800 0.014 0.000 1.068 30 D HN 0.731 nan 8.370 nan 0.000 0.429 36 N N 2.305 120.784 118.700 -0.369 0.000 2.558 36 N HA 0.140 4.880 4.740 -0.000 0.000 0.242 36 N C -0.090 175.252 175.510 -0.280 0.000 0.979 36 N CA -0.153 52.730 53.050 -0.277 0.000 0.931 36 N CB 0.628 39.034 38.487 -0.135 0.000 1.122 36 N HN 0.611 nan 8.380 nan 0.000 0.508 37 H N 1.410 120.469 119.070 -0.017 0.000 2.563 37 H HA 0.110 4.666 4.556 0.000 0.000 0.272 37 H C 0.468 175.792 175.328 -0.007 0.000 1.005 37 H CA 0.838 56.878 56.048 -0.013 0.000 1.171 37 H CB 0.614 30.368 29.762 -0.013 0.000 1.351 37 H HN 0.376 nan 8.280 nan 0.000 0.602 38 K N 1.050 121.486 120.400 0.061 0.000 2.498 38 K HA 0.151 4.471 4.320 -0.000 0.000 0.207 38 K C -0.094 176.522 176.600 0.026 0.000 1.033 38 K CA -0.212 56.102 56.287 0.045 0.000 1.138 38 K CB 0.621 33.144 32.500 0.039 0.000 0.860 38 K HN 0.200 nan 8.250 nan 0.000 0.490 39 R N 1.849 122.357 120.500 0.014 0.000 2.489 39 R HA 0.091 4.431 4.340 -0.000 0.000 0.287 39 R C 0.148 176.469 176.300 0.035 0.000 1.053 39 R CA 0.369 56.479 56.100 0.016 0.000 1.036 39 R CB 0.429 30.728 30.300 -0.002 0.000 0.966 39 R HN 0.056 nan 8.270 nan 0.000 0.432 40 R N 2.519 123.051 120.500 0.053 0.000 2.473 40 R HA 0.127 4.467 4.340 -0.000 0.000 0.303 40 R C -1.314 175.047 176.300 0.100 0.000 1.002 40 R CA -0.780 55.358 56.100 0.063 0.000 0.884 40 R CB 0.838 31.168 30.300 0.050 0.000 1.173 40 R HN 0.617 nan 8.270 nan 0.000 0.464 41 H N 4.382 123.436 119.070 -0.026 0.000 2.582 41 H HA 0.081 4.637 4.556 -0.000 0.000 0.345 41 H C 0.967 176.258 175.328 -0.062 0.000 1.104 41 H CA -0.175 55.828 56.048 -0.075 0.000 1.390 41 H CB 0.649 30.290 29.762 -0.203 0.000 1.461 41 H HN 0.729 nan 8.280 nan 0.000 0.551 42 W N 4.434 125.397 121.300 -0.561 0.000 2.402 42 W HA -0.085 4.575 4.660 0.000 0.000 0.286 42 W C 1.210 177.574 176.519 -0.258 0.000 1.221 42 W CA 0.679 57.816 57.345 -0.347 0.000 1.257 42 W CB -0.304 28.963 29.460 -0.321 0.000 1.120 42 W HN 0.560 nan 8.180 nan 0.000 0.551 43 R N 0.308 120.089 120.500 -1.198 0.000 2.075 43 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 43 R C 2.647 178.789 176.300 -0.262 0.000 1.118 43 R CA 0.497 56.121 56.100 -0.794 0.000 0.986 43 R CB -0.160 29.367 30.300 -1.288 0.000 0.884 43 R HN -0.221 nan 8.270 nan 0.000 0.439 44 R N 0.608 121.043 120.500 -0.108 0.000 2.148 44 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 44 R C 0.141 176.422 176.300 -0.031 0.000 1.088 44 R CA 0.610 56.679 56.100 -0.051 0.000 0.985 44 R CB -0.347 29.931 30.300 -0.037 0.000 0.880 44 R HN 0.283 nan 8.270 nan 0.000 0.451 45 N N 0.439 119.125 118.700 -0.023 0.000 2.525 45 N HA 0.119 4.859 4.740 -0.000 0.000 0.288 45 N C -1.047 174.467 175.510 0.007 0.000 1.242 45 N CA -0.392 52.658 53.050 -0.000 0.000 0.905 45 N CB 1.578 40.076 38.487 0.018 0.000 1.258 45 N HN -0.055 nan 8.380 nan 0.000 0.551 46 D N 0.148 120.558 120.400 0.016 0.000 2.787 46 D HA 0.218 4.858 4.640 -0.000 0.000 0.246 46 D C -0.510 175.805 176.300 0.025 0.000 1.150 46 D CA -0.239 53.775 54.000 0.023 0.000 0.864 46 D CB 1.997 42.807 40.800 0.018 0.000 1.481 46 D HN 0.533 nan 8.370 nan 0.000 0.509 47 T N 0.873 115.444 114.554 0.029 0.000 2.810 47 T HA 0.371 4.721 4.350 -0.000 0.000 0.277 47 T C 0.306 175.018 174.700 0.020 0.000 0.973 47 T CA -0.556 61.559 62.100 0.026 0.000 0.949 47 T CB 1.414 70.298 68.868 0.028 0.000 1.075 47 T HN 0.175 nan 8.240 nan 0.000 0.537 48 D N 0.148 120.558 120.400 0.017 0.000 2.451 48 D HA 0.533 5.173 4.640 -0.000 0.000 0.259 48 D C 0.231 176.538 176.300 0.012 0.000 1.201 48 D CA 0.069 54.077 54.000 0.014 0.000 1.028 48 D CB 0.292 41.099 40.800 0.012 0.000 1.095 48 D HN 0.876 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.206 120.200 0.010 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 0.009 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