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_P 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 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 I N 2.257 122.833 120.570 0.009 0.000 2.308 2 I HA 0.431 4.600 4.170 -0.000 0.000 0.293 2 I C 1.309 177.432 176.117 0.009 0.000 1.078 2 I CA 0.565 61.870 61.300 0.009 0.000 1.292 2 I CB 1.403 39.410 38.000 0.012 0.000 1.423 2 I HN 0.643 nan 8.210 nan 0.000 0.493 3 G N 4.314 113.118 108.800 0.007 0.000 3.192 3 G HA2 0.158 4.118 3.960 -0.000 0.000 0.239 3 G HA3 0.158 4.118 3.960 -0.000 0.000 0.239 3 G C -0.169 174.735 174.900 0.006 0.000 1.084 3 G CA -0.022 45.082 45.100 0.007 0.000 0.784 3 G HN 0.671 nan 8.290 nan 0.000 0.540 4 D N -2.238 118.166 120.400 0.005 0.000 2.596 4 D HA 0.438 5.077 4.640 -0.000 0.000 0.234 4 D C -2.037 174.265 176.300 0.003 0.000 1.181 4 D CA -1.624 52.378 54.000 0.003 0.000 0.856 4 D CB 2.475 43.277 40.800 0.003 0.000 1.498 4 D HN -0.172 nan 8.370 nan 0.000 0.446 5 P HA -0.120 nan 4.420 nan 0.000 0.219 5 P C 1.387 178.686 177.300 -0.001 0.000 1.150 5 P CA 0.478 63.577 63.100 -0.002 0.000 0.814 5 P CB 0.204 31.900 31.700 -0.006 0.000 0.787 6 V N 0.182 120.095 119.914 -0.000 0.000 2.379 6 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 6 V C 2.594 178.689 176.094 0.002 0.000 1.044 6 V CA 2.438 64.739 62.300 0.000 0.000 1.036 6 V CB -1.841 29.982 31.823 -0.000 0.000 0.664 6 V HN 0.163 nan 8.190 nan 0.000 0.453 7 T N -1.024 113.532 114.554 0.003 0.000 2.674 7 T HA -0.260 4.090 4.350 -0.000 0.000 0.265 7 T C 1.994 176.698 174.700 0.007 0.000 1.039 7 T CA 1.818 63.920 62.100 0.005 0.000 1.150 7 T CB -0.610 68.261 68.868 0.005 0.000 0.864 7 T HN 0.608 nan 8.240 nan 0.000 0.427 8 c N 1.331 119.935 118.600 0.008 0.000 2.367 8 c HA -0.103 4.466 4.570 -0.000 0.000 0.276 8 c C 2.644 176.742 174.090 0.012 0.000 1.195 8 c CA 0.907 57.243 56.329 0.011 0.000 1.756 8 c CB -1.504 41.012 42.510 0.010 0.000 2.046 8 c HN 0.570 nan 8.230 nan 0.000 0.453 9 L N 0.675 121.903 121.223 0.008 0.000 2.083 9 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 9 L C 2.715 179.591 176.870 0.009 0.000 1.083 9 L CA 2.179 57.024 54.840 0.008 0.000 0.752 9 L CB -0.686 41.374 42.059 0.002 0.000 0.899 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 K N 0.178 120.583 120.400 0.007 0.000 2.211 10 K HA -0.140 4.179 4.320 -0.000 0.000 0.203 10 K C 1.969 178.574 176.600 0.009 0.000 1.050 10 K CA 1.373 57.664 56.287 0.007 0.000 0.945 10 K CB 0.002 32.505 32.500 0.005 0.000 0.732 10 K HN 0.299 nan 8.250 nan 0.000 0.451 11 S N -0.736 114.971 115.700 0.011 0.000 2.650 11 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 11 S C 1.162 175.772 174.600 0.016 0.000 0.960 11 S CA 0.239 58.446 58.200 0.012 0.000 0.925 11 S CB -0.056 63.151 63.200 0.013 0.000 0.775 11 S HN 0.540 nan 8.310 nan 0.000 0.525 12 G N 0.333 109.144 108.800 0.018 0.000 2.153 12 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.252 12 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.252 12 G C 0.287 175.211 174.900 0.040 0.000 0.994 12 G CA 0.103 45.218 45.100 0.024 0.000 0.698 12 G HN 1.257 nan 8.290 nan 0.000 0.521 13 A N -0.828 122.017 122.820 0.042 0.000 2.242 13 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 13 A C 0.424 178.041 177.584 0.056 0.000 1.100 13 A CA -0.392 51.683 52.037 0.064 0.000 0.860 13 A CB 0.768 19.799 19.000 0.051 0.000 1.168 13 A HN 0.768 nan 8.150 nan 0.000 0.503 14 I N -0.843 119.764 120.570 0.061 0.000 2.648 14 I HA 0.335 4.505 4.170 -0.000 0.000 0.304 14 I C -0.771 175.337 176.117 -0.014 0.000 1.009 14 I CA -0.557 60.747 61.300 0.007 0.000 1.114 14 I CB 1.840 39.818 38.000 -0.037 0.000 1.293 14 I HN 0.425 nan 8.210 nan 0.000 0.449 15 c N 3.686 122.269 118.600 -0.029 0.000 2.303 15 c HA 0.427 4.997 4.570 -0.000 0.000 0.326 15 c C 0.077 174.146 174.090 -0.034 0.000 1.285 15 c CA -0.315 55.999 56.329 -0.024 0.000 1.675 15 c CB -0.193 42.302 42.510 -0.025 0.000 2.289 15 c HN 0.632 nan 8.230 nan 0.000 0.512 16 H N 3.835 122.820 119.070 -0.140 0.000 2.573 16 H HA 0.337 4.893 4.556 -0.000 0.000 0.351 16 H C -1.960 173.296 175.328 -0.119 0.000 1.163 16 H CA -1.424 54.511 56.048 -0.188 0.000 1.205 16 H CB 2.564 32.135 29.762 -0.319 0.000 1.605 16 H HN 0.318 nan 8.280 nan 0.000 0.525 17 P HA -0.017 nan 4.420 nan 0.000 0.224 17 P C 0.761 178.126 177.300 0.108 0.000 1.157 17 P CA 0.655 63.745 63.100 -0.017 0.000 0.799 17 P CB 1.050 32.700 31.700 -0.082 0.000 0.809 18 V N -2.895 117.183 119.914 0.273 0.000 3.165 18 V HA 0.257 4.377 4.120 -0.000 0.000 0.231 18 V C 0.226 176.511 176.094 0.317 0.000 1.365 18 V CA 0.294 62.762 62.300 0.280 0.000 1.286 18 V CB 0.104 32.119 31.823 0.320 0.000 1.081 18 V HN -0.015 nan 8.190 nan 0.000 0.477 19 F N -1.425 118.573 119.950 0.080 0.000 2.613 19 F HA 0.756 5.283 4.527 -0.001 0.000 0.310 19 F C -0.518 174.965 175.800 -0.529 0.000 1.085 19 F CA -1.655 56.248 58.000 -0.161 0.000 0.945 19 F CB 0.392 39.319 39.000 -0.121 0.000 1.298 19 F HN -0.186 nan 8.300 nan 0.000 0.455 20 c N 4.395 122.764 118.600 -0.385 0.000 2.662 20 c HA 0.358 4.927 4.570 -0.000 0.000 0.420 20 c C -1.325 172.395 174.090 -0.615 0.000 1.314 20 c CA -0.268 55.767 56.329 -0.489 0.000 1.963 20 c CB -0.235 42.203 42.510 -0.120 0.000 2.686 20 c HN 0.652 nan 8.230 nan 0.000 0.609 21 P HA 0.073 nan 4.420 nan 0.000 0.296 21 P C -0.547 176.757 177.300 0.007 0.000 1.295 21 P CA -0.369 62.458 63.100 -0.455 0.000 0.754 21 P CB 0.348 31.643 31.700 -0.675 0.000 1.311 22 R N 0.418 121.006 120.500 0.146 0.000 2.248 22 R HA 0.134 4.474 4.340 -0.000 0.000 0.328 22 R C 0.448 176.914 176.300 0.276 0.000 1.067 22 R CA -0.057 56.165 56.100 0.203 0.000 0.924 22 R CB -0.331 30.058 30.300 0.149 0.000 1.013 22 R HN 0.398 nan 8.270 nan 0.000 0.454 23 R N 1.290 121.887 120.500 0.162 0.000 3.919 23 R HA -0.212 4.128 4.340 -0.000 0.000 0.412 23 R C -0.977 175.303 176.300 -0.033 0.000 1.102 23 R CA 0.951 57.077 56.100 0.043 0.000 1.082 23 R CB -1.976 28.311 30.300 -0.022 0.000 1.671 23 R HN 0.491 nan 8.270 nan 0.000 0.540 24 Y N 0.816 121.106 120.300 -0.017 0.000 2.403 24 Y HA 0.511 5.061 4.550 -0.000 0.000 0.323 24 Y C 0.743 176.629 175.900 -0.023 0.000 1.226 24 Y CA -0.526 57.558 58.100 -0.026 0.000 1.235 24 Y CB 0.928 39.358 38.460 -0.050 0.000 1.248 24 Y HN -0.265 nan 8.280 nan 0.000 0.489 25 K N 1.377 121.856 120.400 0.132 0.000 2.427 25 K HA 0.215 4.535 4.320 -0.000 0.000 0.252 25 K C -1.069 175.573 176.600 0.070 0.000 0.931 25 K CA -0.955 55.377 56.287 0.074 0.000 0.793 25 K CB 2.054 34.575 32.500 0.035 0.000 1.211 25 K HN 0.720 nan 8.250 nan 0.000 0.426 26 Q N 3.126 122.954 119.800 0.047 0.000 2.297 26 Q HA 0.135 4.475 4.340 -0.000 0.000 0.267 26 Q C 0.320 176.338 176.000 0.031 0.000 1.006 26 Q CA 0.126 55.950 55.803 0.035 0.000 0.896 26 Q CB 0.285 29.038 28.738 0.025 0.000 1.186 26 Q HN 0.718 nan 8.270 nan 0.000 0.392 27 I N 1.023 121.611 120.570 0.031 0.000 4.009 27 I HA 0.604 4.774 4.170 -0.000 0.000 0.331 27 I C 0.429 176.558 176.117 0.020 0.000 1.462 27 I CA -0.139 61.176 61.300 0.025 0.000 1.117 27 I CB 0.563 38.579 38.000 0.027 0.000 1.091 27 I HN 0.678 nan 8.210 nan 0.000 0.410 28 G N 1.155 109.966 108.800 0.019 0.000 2.356 28 G HA2 0.321 4.281 3.960 -0.000 0.000 0.266 28 G HA3 0.321 4.281 3.960 -0.000 0.000 0.266 28 G C -0.717 174.193 174.900 0.016 0.000 1.312 28 G CA -0.024 45.086 45.100 0.016 0.000 0.922 28 G HN 0.337 nan 8.290 nan 0.000 0.480 29 T N -3.557 111.005 114.554 0.014 0.000 2.773 29 T HA 0.576 4.925 4.350 -0.000 0.000 0.278 29 T C -0.312 174.395 174.700 0.011 0.000 1.011 29 T CA -0.070 62.038 62.100 0.014 0.000 1.014 29 T CB 1.740 70.617 68.868 0.015 0.000 1.293 29 T HN 1.224 nan 8.240 nan 0.000 0.554 30 c N 1.285 119.891 118.600 0.010 0.000 2.814 30 c HA 0.828 5.398 4.570 -0.000 0.000 0.242 30 c C 1.657 175.749 174.090 0.004 0.000 1.704 30 c CA 0.061 56.393 56.329 0.005 0.000 1.608 30 c CB -1.321 41.189 42.510 0.000 0.000 2.939 30 c HN 1.437 nan 8.230 nan 0.000 0.512 31 G N 2.045 110.848 108.800 0.006 0.000 3.692 31 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.265 31 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.265 31 G C 0.069 174.973 174.900 0.007 0.000 1.733 31 G CA 0.001 45.104 45.100 0.005 0.000 1.144 31 G HN 0.930 nan 8.290 nan 0.000 0.602 32 L N 0.851 122.078 121.223 0.006 0.000 2.461 32 L HA 0.641 4.981 4.340 -0.000 0.000 0.272 32 L C -2.107 174.770 176.870 0.012 0.000 1.197 32 L CA -1.406 53.438 54.840 0.007 0.000 0.836 32 L CB -0.156 41.906 42.059 0.005 0.000 1.105 32 L HN 0.255 nan 8.230 nan 0.000 0.477 33 P HA 0.121 nan 4.420 nan 0.000 0.267 33 P C 0.795 178.109 177.300 0.024 0.000 1.201 33 P CA 1.083 64.194 63.100 0.018 0.000 0.775 33 P CB 0.914 32.624 31.700 0.016 0.000 0.854 34 G N 0.824 109.644 108.800 0.032 0.000 2.399 34 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 34 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 34 G C 0.326 175.259 174.900 0.056 0.000 1.096 34 G CA 0.216 45.344 45.100 0.047 0.000 0.650 34 G HN 0.857 nan 8.290 nan 0.000 0.512 35 T N 0.440 115.017 114.554 0.038 0.000 2.940 35 T HA 0.502 4.852 4.350 -0.000 0.000 0.309 35 T C -0.137 174.583 174.700 0.033 0.000 1.056 35 T CA 0.489 62.608 62.100 0.033 0.000 1.137 35 T CB 1.413 70.290 68.868 0.015 0.000 0.976 35 T HN 0.525 nan 8.240 nan 0.000 0.547 36 K N 2.063 122.484 120.400 0.034 0.000 2.502 36 K HA 0.369 4.689 4.320 -0.000 0.000 0.254 36 K C -0.713 175.893 176.600 0.010 0.000 0.947 36 K CA -0.768 55.531 56.287 0.019 0.000 0.834 36 K CB 1.845 34.346 32.500 0.003 0.000 1.112 36 K HN 0.794 nan 8.250 nan 0.000 0.427 37 c N 3.860 122.467 118.600 0.012 0.000 2.627 37 c HA 0.310 4.880 4.570 -0.000 0.000 0.404 37 c C 0.280 174.384 174.090 0.023 0.000 1.340 37 c CA -0.189 56.148 56.329 0.015 0.000 1.758 37 c CB -1.491 41.029 42.510 0.018 0.000 2.501 37 c HN 0.792 nan 8.230 nan 0.000 0.588 38 c N 6.209 124.828 118.600 0.031 0.000 2.455 38 c HA 0.700 5.269 4.570 -0.000 0.000 0.320 38 c C -0.286 173.914 174.090 0.184 0.000 1.226 38 c CA -0.716 55.663 56.329 0.083 0.000 1.569 38 c CB 1.239 43.759 42.510 0.016 0.000 2.200 38 c HN 0.883 nan 8.230 nan 0.000 0.491 39 K N 1.892 122.405 120.400 0.187 0.000 2.270 39 K HA 0.372 4.692 4.320 -0.000 0.000 0.255 39 K C -0.600 176.028 176.600 0.046 0.000 0.936 39 K CA -0.255 56.116 56.287 0.140 0.000 0.809 39 K CB 0.791 33.322 32.500 0.053 0.000 1.131 39 K HN 0.636 nan 8.250 nan 0.000 0.427 40 K N 5.974 126.311 120.400 -0.105 0.000 2.244 40 K HA 0.255 4.575 4.320 -0.000 0.000 0.263 40 K C -1.829 174.653 176.600 -0.198 0.000 1.103 40 K CA -1.693 54.341 56.287 -0.422 0.000 0.966 40 K CB 0.289 32.415 32.500 -0.623 0.000 1.429 40 K HN 0.599 nan 8.250 nan 0.000 0.434 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.047 63.100 -0.089 0.000 0.000 41 P CB 0.000 31.655 31.700 -0.075 0.000 0.000