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 1fd4_1_L DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK P 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 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 I N 1.818 122.387 120.570 -0.002 0.000 2.468 2 I HA 0.592 4.762 4.170 0.000 0.000 0.284 2 I C 0.449 176.564 176.117 -0.003 0.000 1.038 2 I CA -0.330 60.969 61.300 -0.001 0.000 1.083 2 I CB 2.238 40.238 38.000 0.000 0.000 1.223 2 I HN 0.711 nan 8.210 nan 0.000 0.443 3 G N 4.095 112.894 108.800 -0.002 0.000 4.424 3 G HA2 0.364 4.324 3.960 0.000 0.000 0.287 3 G HA3 0.364 4.324 3.960 0.000 0.000 0.287 3 G C -0.758 174.141 174.900 -0.002 0.000 1.023 3 G CA -0.115 44.983 45.100 -0.002 0.000 0.790 3 G HN 0.697 nan 8.290 nan 0.000 0.468 4 D N -2.180 118.219 120.400 -0.002 0.000 2.609 4 D HA 0.470 5.110 4.640 0.000 0.000 0.239 4 D C -2.185 174.114 176.300 -0.002 0.000 1.229 4 D CA -1.452 52.547 54.000 -0.002 0.000 0.808 4 D CB 2.266 43.065 40.800 -0.001 0.000 1.448 4 D HN -0.145 nan 8.370 nan 0.000 0.433 5 P HA -0.067 nan 4.420 nan 0.000 0.222 5 P C 1.396 178.694 177.300 -0.003 0.000 1.153 5 P CA 0.356 63.453 63.100 -0.004 0.000 0.798 5 P CB 0.201 31.897 31.700 -0.008 0.000 0.796 6 V N 0.296 120.208 119.914 -0.002 0.000 2.307 6 V HA -0.208 3.912 4.120 0.000 0.000 0.245 6 V C 2.522 178.616 176.094 0.001 0.000 1.045 6 V CA 2.586 64.886 62.300 -0.001 0.000 1.024 6 V CB -2.009 29.814 31.823 -0.001 0.000 0.651 6 V HN 0.151 nan 8.190 nan 0.000 0.449 7 T N -0.900 113.655 114.554 0.001 0.000 2.665 7 T HA -0.306 4.044 4.350 0.000 0.000 0.268 7 T C 1.988 176.691 174.700 0.005 0.000 1.035 7 T CA 1.933 64.035 62.100 0.003 0.000 1.151 7 T CB -0.682 68.187 68.868 0.002 0.000 0.862 7 T HN 0.621 nan 8.240 nan 0.000 0.438 8 c N 1.201 119.804 118.600 0.005 0.000 2.388 8 c HA -0.080 4.490 4.570 0.000 0.000 0.277 8 c C 2.648 176.746 174.090 0.013 0.000 1.210 8 c CA 0.864 57.198 56.329 0.009 0.000 1.743 8 c CB -1.505 41.009 42.510 0.007 0.000 2.047 8 c HN 0.578 nan 8.230 nan 0.000 0.458 9 L N 0.719 121.948 121.223 0.009 0.000 2.083 9 L HA -0.115 4.225 4.340 0.000 0.000 0.209 9 L C 2.847 179.724 176.870 0.012 0.000 1.083 9 L CA 1.529 56.375 54.840 0.011 0.000 0.752 9 L CB -0.819 41.242 42.059 0.004 0.000 0.899 9 L HN 0.304 nan 8.230 nan 0.000 0.433 10 K N 0.534 120.939 120.400 0.009 0.000 2.103 10 K HA -0.162 4.158 4.320 0.000 0.000 0.207 10 K C 2.230 178.837 176.600 0.011 0.000 1.048 10 K CA 1.909 58.201 56.287 0.008 0.000 0.930 10 K CB -0.310 32.193 32.500 0.006 0.000 0.716 10 K HN 0.428 nan 8.250 nan 0.000 0.444 11 S N -1.297 114.411 115.700 0.013 0.000 2.607 11 S HA 0.077 4.547 4.470 0.000 0.000 0.224 11 S C 1.255 175.867 174.600 0.020 0.000 0.969 11 S CA 0.889 59.097 58.200 0.014 0.000 0.927 11 S CB -0.039 63.169 63.200 0.014 0.000 0.772 11 S HN 0.427 nan 8.310 nan 0.000 0.533 12 G N 0.270 109.085 108.800 0.025 0.000 2.157 12 G HA2 -0.081 3.879 3.960 0.000 0.000 0.239 12 G HA3 -0.081 3.879 3.960 0.000 0.000 0.239 12 G C 0.289 175.223 174.900 0.056 0.000 0.982 12 G CA 0.006 45.127 45.100 0.034 0.000 0.650 12 G HN 1.188 nan 8.290 nan 0.000 0.527 13 A N -0.369 122.484 122.820 0.056 0.000 2.240 13 A HA 0.899 5.219 4.320 0.000 0.000 0.292 13 A C 0.544 178.171 177.584 0.072 0.000 1.121 13 A CA 0.050 52.137 52.037 0.083 0.000 0.851 13 A CB 0.442 19.480 19.000 0.063 0.000 1.167 13 A HN 1.712 nan 8.150 nan 0.000 0.503 14 I N -3.246 117.367 120.570 0.072 0.000 2.797 14 I HA 0.664 4.834 4.170 0.000 0.000 0.307 14 I C -0.944 175.174 176.117 0.001 0.000 1.033 14 I CA -0.812 60.498 61.300 0.018 0.000 1.071 14 I CB 1.849 39.834 38.000 -0.025 0.000 1.255 14 I HN 0.389 nan 8.210 nan 0.000 0.445 15 c N 3.371 121.956 118.600 -0.025 0.000 2.281 15 c HA 0.513 5.083 4.570 0.000 0.000 0.325 15 c C -0.114 173.946 174.090 -0.050 0.000 1.282 15 c CA -0.165 56.153 56.329 -0.020 0.000 1.640 15 c CB -0.376 42.118 42.510 -0.026 0.000 2.288 15 c HN 0.677 nan 8.230 nan 0.000 0.507 16 H N 4.584 123.608 119.070 -0.076 0.000 2.457 16 H HA 0.233 4.788 4.556 -0.001 0.000 0.335 16 H C -1.544 173.766 175.328 -0.030 0.000 1.115 16 H CA -1.064 54.946 56.048 -0.065 0.000 1.219 16 H CB 2.434 32.147 29.762 -0.082 0.000 1.471 16 H HN 0.465 nan 8.280 nan 0.000 0.491 17 P HA -0.081 nan 4.420 nan 0.000 0.223 17 P C 0.860 178.215 177.300 0.092 0.000 1.151 17 P CA 0.775 63.900 63.100 0.041 0.000 0.787 17 P CB 0.999 32.705 31.700 0.009 0.000 0.788 18 V N -3.307 116.705 119.914 0.163 0.000 3.141 18 V HA 0.315 4.435 4.120 0.000 0.000 0.225 18 V C 0.262 176.518 176.094 0.270 0.000 1.352 18 V CA 0.458 62.864 62.300 0.177 0.000 1.316 18 V CB 0.381 32.298 31.823 0.155 0.000 1.126 18 V HN -0.105 nan 8.190 nan 0.000 0.493 19 F N -0.493 119.471 119.950 0.023 0.000 2.641 19 F HA 0.578 5.106 4.527 0.002 0.000 0.308 19 F C -0.275 175.399 175.800 -0.209 0.000 1.105 19 F CA -1.129 56.838 58.000 -0.055 0.000 0.964 19 F CB 1.248 40.217 39.000 -0.051 0.000 1.294 19 F HN -0.037 nan 8.300 nan 0.000 0.442 20 c N 4.870 123.236 118.600 -0.391 0.000 2.642 20 c HA 0.264 4.834 4.570 0.000 0.000 0.420 20 c C -1.895 172.035 174.090 -0.268 0.000 1.349 20 c CA -0.577 55.529 56.329 -0.373 0.000 1.821 20 c CB -0.425 41.925 42.510 -0.267 0.000 2.637 20 c HN 0.409 nan 8.230 nan 0.000 0.605 21 P HA 0.161 nan 4.420 nan 0.000 0.269 21 P C -0.136 177.206 177.300 0.070 0.000 1.215 21 P CA -0.023 62.981 63.100 -0.161 0.000 0.780 21 P CB 0.415 32.005 31.700 -0.183 0.000 0.898 22 R N 2.151 122.710 120.500 0.098 0.000 2.827 22 R HA 0.156 4.496 4.340 0.000 0.000 0.269 22 R C 0.997 177.384 176.300 0.145 0.000 1.048 22 R CA -0.033 56.133 56.100 0.110 0.000 1.173 22 R CB 0.059 30.407 30.300 0.080 0.000 1.070 22 R HN 0.541 nan 8.270 nan 0.000 0.498 23 R N -1.631 118.917 120.500 0.080 0.000 3.177 23 R HA -0.225 4.115 4.340 0.000 0.000 0.315 23 R C -0.346 175.910 176.300 -0.072 0.000 0.603 23 R CA 1.574 57.674 56.100 -0.001 0.000 1.571 23 R CB -1.644 28.641 30.300 -0.025 0.000 1.574 23 R HN 0.542 nan 8.270 nan 0.000 0.440 24 Y N 2.186 122.471 120.300 -0.026 0.000 2.301 24 Y HA 0.364 4.913 4.550 -0.001 0.000 0.328 24 Y C 0.960 176.828 175.900 -0.053 0.000 1.242 24 Y CA -0.049 58.029 58.100 -0.037 0.000 1.323 24 Y CB 0.654 39.085 38.460 -0.048 0.000 1.266 24 Y HN -0.241 nan 8.280 nan 0.000 0.527 25 K N 1.708 122.165 120.400 0.095 0.000 2.259 25 K HA 0.214 4.534 4.320 0.000 0.000 0.252 25 K C -0.846 175.756 176.600 0.005 0.000 0.936 25 K CA -1.004 55.296 56.287 0.022 0.000 0.810 25 K CB 1.851 34.350 32.500 -0.002 0.000 1.143 25 K HN 0.720 nan 8.250 nan 0.000 0.427 26 Q N 2.865 122.628 119.800 -0.060 0.000 2.311 26 Q HA 0.099 4.439 4.340 0.000 0.000 0.272 26 Q C 0.546 176.523 176.000 -0.038 0.000 1.012 26 Q CA 0.270 56.027 55.803 -0.076 0.000 0.891 26 Q CB 0.308 28.960 28.738 -0.143 0.000 1.201 26 Q HN 0.732 nan 8.270 nan 0.000 0.391 27 I N 0.455 121.012 120.570 -0.021 0.000 4.240 27 I HA 0.604 4.774 4.170 0.000 0.000 0.331 27 I C 0.464 176.573 176.117 -0.012 0.000 1.381 27 I CA -0.073 61.220 61.300 -0.011 0.000 1.136 27 I CB 0.886 38.888 38.000 0.004 0.000 1.137 27 I HN 0.621 nan 8.210 nan 0.000 0.411 28 G N 1.204 109.993 108.800 -0.019 0.000 2.335 28 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 28 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 28 G C -1.001 173.886 174.900 -0.022 0.000 1.261 28 G CA 0.145 45.235 45.100 -0.017 0.000 0.871 28 G HN 0.245 nan 8.290 nan 0.000 0.491 29 T N -3.175 111.370 114.554 -0.015 0.000 2.940 29 T HA 0.535 4.885 4.350 0.000 0.000 0.288 29 T C -0.232 174.465 174.700 -0.006 0.000 1.045 29 T CA -0.466 61.626 62.100 -0.012 0.000 1.018 29 T CB 1.733 70.596 68.868 -0.009 0.000 1.151 29 T HN 0.936 nan 8.240 nan 0.000 0.529 30 c N 1.667 120.265 118.600 -0.003 0.000 2.513 30 c HA 0.801 5.371 4.570 0.000 0.000 0.281 30 c C 1.719 175.807 174.090 -0.002 0.000 1.501 30 c CA 0.156 56.483 56.329 -0.003 0.000 1.749 30 c CB -1.570 40.938 42.510 -0.004 0.000 2.955 30 c HN 1.389 nan 8.230 nan 0.000 0.532 31 G N 1.336 110.135 108.800 -0.001 0.000 3.597 31 G HA2 -0.185 3.775 3.960 0.000 0.000 0.256 31 G HA3 -0.185 3.775 3.960 0.000 0.000 0.256 31 G C -0.022 174.879 174.900 0.002 0.000 1.792 31 G CA -0.396 44.704 45.100 -0.000 0.000 1.219 31 G HN 0.376 nan 8.290 nan 0.000 0.577 32 L N 3.961 125.185 121.223 0.002 0.000 2.506 32 L HA 0.275 4.615 4.340 0.000 0.000 0.281 32 L C -1.371 175.504 176.870 0.008 0.000 1.228 32 L CA -1.056 53.787 54.840 0.005 0.000 0.850 32 L CB 0.087 42.149 42.059 0.005 0.000 1.110 32 L HN 0.353 nan 8.230 nan 0.000 0.496 33 P HA 0.070 nan 4.420 nan 0.000 0.268 33 P C 0.633 177.946 177.300 0.022 0.000 1.204 33 P CA 0.629 63.738 63.100 0.014 0.000 0.768 33 P CB 1.176 32.885 31.700 0.014 0.000 0.842 34 G N 2.069 110.885 108.800 0.027 0.000 2.349 34 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 34 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 34 G C 0.327 175.252 174.900 0.042 0.000 1.044 34 G CA 0.220 45.346 45.100 0.044 0.000 0.633 34 G HN 0.870 nan 8.290 nan 0.000 0.506 35 T N 0.137 114.707 114.554 0.026 0.000 2.918 35 T HA 0.587 4.937 4.350 0.000 0.000 0.302 35 T C -0.126 174.578 174.700 0.007 0.000 1.045 35 T CA 0.299 62.412 62.100 0.023 0.000 1.114 35 T CB 1.800 70.675 68.868 0.011 0.000 0.965 35 T HN 0.496 nan 8.240 nan 0.000 0.540 36 K N 1.246 121.652 120.400 0.009 0.000 2.371 36 K HA 0.496 4.816 4.320 0.000 0.000 0.251 36 K C -1.038 175.557 176.600 -0.009 0.000 0.934 36 K CA -0.861 55.412 56.287 -0.023 0.000 0.798 36 K CB 2.197 34.651 32.500 -0.077 0.000 1.204 36 K HN 0.764 nan 8.250 nan 0.000 0.427 37 c N 3.041 121.631 118.600 -0.017 0.000 2.285 37 c HA 0.554 5.124 4.570 0.000 0.000 0.335 37 c C -0.211 173.881 174.090 0.003 0.000 1.267 37 c CA -0.194 56.134 56.329 -0.001 0.000 1.762 37 c CB -1.257 41.254 42.510 0.002 0.000 2.365 37 c HN 0.794 nan 8.230 nan 0.000 0.527 38 c N 5.468 124.086 118.600 0.030 0.000 2.547 38 c HA 0.791 5.361 4.570 0.000 0.000 0.313 38 c C -0.505 173.724 174.090 0.232 0.000 1.191 38 c CA -0.721 55.655 56.329 0.077 0.000 1.474 38 c CB 1.023 43.526 42.510 -0.011 0.000 2.081 38 c HN 0.951 nan 8.230 nan 0.000 0.476 39 K N 1.817 122.365 120.400 0.246 0.000 2.501 39 K HA 0.426 4.746 4.320 0.000 0.000 0.252 39 K C -0.892 175.736 176.600 0.045 0.000 0.934 39 K CA -0.394 56.014 56.287 0.201 0.000 0.797 39 K CB 0.966 33.517 32.500 0.084 0.000 1.270 39 K HN 0.655 nan 8.250 nan 0.000 0.431 40 K N 3.913 124.200 120.400 -0.188 0.000 2.448 40 K HA 0.137 4.457 4.320 0.000 0.000 0.278 40 K C -2.052 174.467 176.600 -0.135 0.000 1.009 40 K CA -1.280 54.819 56.287 -0.312 0.000 0.995 40 K CB -0.074 32.160 32.500 -0.445 0.000 0.917 40 K HN 0.450 nan 8.250 nan 0.000 0.481 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.063 63.100 -0.062 0.000 0.000 41 P CB 0.000 31.670 31.700 -0.050 0.000 0.000