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 1fd3_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 I N 1.670 122.247 120.570 0.010 0.000 2.328 2 I HA 0.554 4.727 4.170 0.004 0.000 0.287 2 I C 0.871 176.994 176.117 0.010 0.000 1.012 2 I CA -0.160 61.147 61.300 0.010 0.000 1.195 2 I CB 1.786 39.795 38.000 0.014 0.000 1.350 2 I HN 0.730 nan 8.210 nan 0.000 0.464 3 G N 4.325 113.130 108.800 0.007 0.000 4.530 3 G HA2 0.255 4.218 3.960 0.004 0.000 0.284 3 G HA3 0.255 4.218 3.960 0.004 0.000 0.284 3 G C -0.667 174.234 174.900 0.003 0.000 1.008 3 G CA -0.152 44.952 45.100 0.006 0.000 0.770 3 G HN 0.699 nan 8.290 nan 0.000 0.424 4 D N -1.945 118.456 120.400 0.001 0.000 2.661 4 D HA 0.503 5.146 4.640 0.004 0.000 0.228 4 D C -2.267 174.031 176.300 -0.004 0.000 1.210 4 D CA -1.538 52.461 54.000 -0.002 0.000 0.826 4 D CB 2.366 43.165 40.800 -0.002 0.000 1.542 4 D HN -0.166 nan 8.370 nan 0.000 0.447 5 P HA -0.103 nan 4.420 nan 0.000 0.217 5 P C 1.445 178.739 177.300 -0.010 0.000 1.150 5 P CA 0.518 63.610 63.100 -0.013 0.000 0.832 5 P CB 0.218 31.906 31.700 -0.020 0.000 0.787 6 V N -0.430 119.480 119.914 -0.008 0.000 2.295 6 V HA -0.244 3.879 4.120 0.004 0.000 0.246 6 V C 2.323 178.416 176.094 -0.002 0.000 1.049 6 V CA 2.572 64.868 62.300 -0.006 0.000 1.024 6 V CB -1.863 29.957 31.823 -0.005 0.000 0.648 6 V HN 0.175 nan 8.190 nan 0.000 0.447 7 T N -1.123 113.431 114.554 -0.000 0.000 2.720 7 T HA -0.268 4.084 4.350 0.004 0.000 0.268 7 T C 1.974 176.678 174.700 0.006 0.000 1.037 7 T CA 1.825 63.926 62.100 0.003 0.000 1.144 7 T CB -0.594 68.276 68.868 0.004 0.000 0.864 7 T HN 0.640 nan 8.240 nan 0.000 0.444 8 c N 1.143 119.747 118.600 0.006 0.000 2.413 8 c HA -0.003 4.569 4.570 0.004 0.000 0.277 8 c C 2.615 176.713 174.090 0.013 0.000 1.228 8 c CA 0.558 56.894 56.329 0.012 0.000 1.731 8 c CB -1.481 41.035 42.510 0.010 0.000 2.042 8 c HN 0.556 nan 8.230 nan 0.000 0.468 9 L N 0.771 121.997 121.223 0.005 0.000 2.083 9 L HA -0.117 4.225 4.340 0.004 0.000 0.209 9 L C 2.814 179.688 176.870 0.008 0.000 1.083 9 L CA 1.480 56.322 54.840 0.005 0.000 0.752 9 L CB -0.712 41.344 42.059 -0.006 0.000 0.899 9 L HN 0.357 nan 8.230 nan 0.000 0.433 10 K N 0.136 120.539 120.400 0.005 0.000 2.152 10 K HA -0.135 4.187 4.320 0.004 0.000 0.206 10 K C 2.124 178.730 176.600 0.009 0.000 1.048 10 K CA 1.686 57.976 56.287 0.006 0.000 0.933 10 K CB -0.388 32.114 32.500 0.004 0.000 0.721 10 K HN 0.418 nan 8.250 nan 0.000 0.447 11 S N -0.435 115.273 115.700 0.013 0.000 2.603 11 S HA 0.102 4.575 4.470 0.004 0.000 0.220 11 S C 1.248 175.859 174.600 0.019 0.000 0.967 11 S CA 0.593 58.801 58.200 0.015 0.000 0.920 11 S CB -0.034 63.177 63.200 0.017 0.000 0.773 11 S HN 0.420 nan 8.310 nan 0.000 0.529 12 G N 0.287 109.100 108.800 0.021 0.000 2.147 12 G HA2 -0.055 3.907 3.960 0.004 0.000 0.244 12 G HA3 -0.055 3.907 3.960 0.004 0.000 0.244 12 G C 0.225 175.152 174.900 0.045 0.000 1.005 12 G CA 0.071 45.187 45.100 0.026 0.000 0.713 12 G HN 1.232 nan 8.290 nan 0.000 0.515 13 A N -0.728 122.124 122.820 0.053 0.000 2.263 13 A HA 0.920 5.243 4.320 0.004 0.000 0.318 13 A C 0.186 177.820 177.584 0.084 0.000 1.111 13 A CA -0.657 51.433 52.037 0.089 0.000 0.901 13 A CB 0.995 20.043 19.000 0.080 0.000 1.280 13 A HN 0.712 nan 8.150 nan 0.000 0.503 14 I N -0.231 120.407 120.570 0.114 0.000 2.509 14 I HA 0.258 4.431 4.170 0.004 0.000 0.293 14 I C -0.845 175.284 176.117 0.019 0.000 1.020 14 I CA -0.420 60.910 61.300 0.050 0.000 1.088 14 I CB 1.698 39.744 38.000 0.075 0.000 1.267 14 I HN 0.479 nan 8.210 nan 0.000 0.430 15 c N 5.078 123.630 118.600 -0.081 0.000 2.435 15 c HA 0.427 4.999 4.570 0.004 0.000 0.375 15 c C 0.161 174.119 174.090 -0.220 0.000 1.281 15 c CA -0.180 56.098 56.329 -0.085 0.000 1.963 15 c CB -0.612 41.850 42.510 -0.080 0.000 2.490 15 c HN 0.632 nan 8.230 nan 0.000 0.557 16 H N 2.803 121.779 119.070 -0.158 0.000 2.768 16 H HA 0.390 4.948 4.556 0.003 0.000 0.371 16 H C -2.439 172.767 175.328 -0.203 0.000 1.151 16 H CA -1.191 54.720 56.048 -0.228 0.000 1.165 16 H CB 2.286 31.829 29.762 -0.366 0.000 1.722 16 H HN 0.407 nan 8.280 nan 0.000 0.543 17 P HA -0.015 nan 4.420 nan 0.000 0.276 17 P C 0.883 178.123 177.300 -0.101 0.000 1.235 17 P CA 0.099 63.158 63.100 -0.069 0.000 0.772 17 P CB 1.782 33.452 31.700 -0.050 0.000 0.871 18 V N 1.126 121.041 119.914 0.001 0.000 0.456 18 V HA -0.338 3.784 4.120 0.004 0.000 0.092 18 V C 0.714 176.925 176.094 0.196 0.000 2.503 18 V CA 2.432 64.804 62.300 0.120 0.000 3.694 18 V CB -2.699 29.283 31.823 0.265 0.000 0.970 18 V HN 0.775 nan 8.190 nan 0.000 1.019 19 F N -2.733 117.208 119.950 -0.015 0.000 2.645 19 F HA 0.786 5.312 4.527 -0.001 0.000 0.310 19 F C -0.313 175.425 175.800 -0.103 0.000 1.102 19 F CA -1.202 56.772 58.000 -0.043 0.000 0.952 19 F CB 1.196 40.171 39.000 -0.043 0.000 1.326 19 F HN -0.049 nan 8.300 nan 0.000 0.456 20 c N 3.790 122.363 118.600 -0.045 0.000 2.514 20 c HA 0.485 5.057 4.570 0.004 0.000 0.392 20 c C -1.740 172.262 174.090 -0.146 0.000 1.294 20 c CA -0.674 55.521 56.329 -0.223 0.000 1.957 20 c CB -0.046 42.439 42.510 -0.042 0.000 2.541 20 c HN 0.543 nan 8.230 nan 0.000 0.569 21 P HA 0.193 nan 4.420 nan 0.000 0.274 21 P C -0.524 176.823 177.300 0.078 0.000 1.246 21 P CA -0.428 62.577 63.100 -0.158 0.000 0.795 21 P CB 0.438 31.873 31.700 -0.440 0.000 1.006 22 R N 1.754 122.338 120.500 0.139 0.000 2.585 22 R HA 0.100 4.442 4.340 0.004 0.000 0.275 22 R C 0.393 176.815 176.300 0.202 0.000 1.018 22 R CA 0.110 56.297 56.100 0.144 0.000 1.072 22 R CB 0.113 30.470 30.300 0.095 0.000 0.953 22 R HN 0.526 nan 8.270 nan 0.000 0.419 23 R N -0.361 120.221 120.500 0.137 0.000 2.998 23 R HA -0.194 4.148 4.340 0.004 0.000 0.389 23 R C -0.660 175.659 176.300 0.032 0.000 0.394 23 R CA 1.393 57.526 56.100 0.055 0.000 1.436 23 R CB -1.732 28.560 30.300 -0.012 0.000 1.864 23 R HN 0.657 nan 8.270 nan 0.000 0.282 24 Y N 2.520 122.811 120.300 -0.014 0.000 2.309 24 Y HA 0.305 4.859 4.550 0.007 0.000 0.327 24 Y C 0.910 176.805 175.900 -0.008 0.000 1.172 24 Y CA -0.076 58.014 58.100 -0.017 0.000 1.280 24 Y CB 0.650 39.081 38.460 -0.048 0.000 1.234 24 Y HN -0.274 nan 8.280 nan 0.000 0.512 25 K N 2.630 123.105 120.400 0.125 0.000 2.156 25 K HA 0.179 4.501 4.320 0.004 0.000 0.271 25 K C -0.570 176.084 176.600 0.090 0.000 0.995 25 K CA -0.807 55.530 56.287 0.083 0.000 0.890 25 K CB 1.637 34.162 32.500 0.042 0.000 1.073 25 K HN 0.726 nan 8.250 nan 0.000 0.454 26 Q N 3.190 123.031 119.800 0.069 0.000 2.293 26 Q HA 0.123 4.466 4.340 0.004 0.000 0.263 26 Q C 0.635 176.662 176.000 0.046 0.000 1.002 26 Q CA 0.078 55.915 55.803 0.057 0.000 0.910 26 Q CB 0.326 29.093 28.738 0.047 0.000 1.185 26 Q HN 0.721 nan 8.270 nan 0.000 0.401 27 I N 0.579 121.176 120.570 0.045 0.000 4.154 27 I HA 0.603 4.776 4.170 0.004 0.000 0.334 27 I C 0.476 176.610 176.117 0.029 0.000 1.371 27 I CA -0.044 61.278 61.300 0.035 0.000 1.110 27 I CB 0.870 38.891 38.000 0.036 0.000 1.085 27 I HN 0.625 nan 8.210 nan 0.000 0.398 28 G N 1.163 109.980 108.800 0.029 0.000 2.336 28 G HA2 0.385 4.347 3.960 0.004 0.000 0.286 28 G HA3 0.385 4.347 3.960 0.004 0.000 0.286 28 G C -0.926 173.986 174.900 0.021 0.000 1.269 28 G CA 0.100 45.213 45.100 0.022 0.000 0.873 28 G HN 0.274 nan 8.290 nan 0.000 0.494 29 T N -3.188 111.376 114.554 0.016 0.000 2.927 29 T HA 0.528 4.881 4.350 0.004 0.000 0.286 29 T C 0.089 174.793 174.700 0.008 0.000 1.040 29 T CA -0.192 61.915 62.100 0.012 0.000 1.010 29 T CB 1.630 70.505 68.868 0.011 0.000 1.177 29 T HN 0.972 nan 8.240 nan 0.000 0.546 30 c N 1.060 119.661 118.600 0.002 0.000 2.563 30 c HA 0.736 5.309 4.570 0.004 0.000 0.307 30 c C 2.043 176.129 174.090 -0.006 0.000 1.371 30 c CA -0.007 56.319 56.329 -0.005 0.000 1.772 30 c CB -1.582 40.919 42.510 -0.014 0.000 2.283 30 c HN 1.336 nan 8.230 nan 0.000 0.570 31 G N 1.482 110.281 108.800 -0.002 0.000 4.039 31 G HA2 -0.263 3.700 3.960 0.004 0.000 0.220 31 G HA3 -0.263 3.700 3.960 0.004 0.000 0.220 31 G C 0.033 174.931 174.900 -0.002 0.000 1.391 31 G CA 0.040 45.139 45.100 -0.002 0.000 0.920 31 G HN 0.372 nan 8.290 nan 0.000 0.599 32 L N 3.931 125.151 121.223 -0.006 0.000 2.506 32 L HA 0.366 4.709 4.340 0.004 0.000 0.281 32 L C -1.573 175.296 176.870 -0.001 0.000 1.228 32 L CA -0.637 54.200 54.840 -0.005 0.000 0.850 32 L CB -0.209 41.844 42.059 -0.010 0.000 1.110 32 L HN 0.166 nan 8.230 nan 0.000 0.496 33 P HA 0.164 nan 4.420 nan 0.000 0.265 33 P C 0.829 178.134 177.300 0.008 0.000 1.193 33 P CA 0.835 63.938 63.100 0.005 0.000 0.765 33 P CB 0.716 32.420 31.700 0.006 0.000 0.823 34 G N 1.672 110.480 108.800 0.013 0.000 2.267 34 G HA2 -0.250 3.713 3.960 0.004 0.000 0.257 34 G HA3 -0.250 3.713 3.960 0.004 0.000 0.257 34 G C 0.377 175.286 174.900 0.015 0.000 0.998 34 G CA 0.487 45.599 45.100 0.020 0.000 0.620 34 G HN 0.841 nan 8.290 nan 0.000 0.529 35 T N -0.608 113.948 114.554 0.004 0.000 2.913 35 T HA 0.605 4.957 4.350 0.004 0.000 0.297 35 T C -0.079 174.622 174.700 0.002 0.000 1.029 35 T CA 0.073 62.169 62.100 -0.005 0.000 1.104 35 T CB 2.018 70.877 68.868 -0.015 0.000 0.964 35 T HN 0.452 nan 8.240 nan 0.000 0.532 36 K N 1.087 121.487 120.400 -0.000 0.000 2.316 36 K HA 0.502 4.825 4.320 0.004 0.000 0.251 36 K C -0.941 175.671 176.600 0.020 0.000 0.934 36 K CA -0.857 55.436 56.287 0.010 0.000 0.802 36 K CB 2.089 34.592 32.500 0.005 0.000 1.171 36 K HN 0.754 nan 8.250 nan 0.000 0.426 37 c N 3.227 121.844 118.600 0.028 0.000 2.325 37 c HA 0.482 5.055 4.570 0.004 0.000 0.347 37 c C -0.246 173.884 174.090 0.067 0.000 1.263 37 c CA -0.254 56.100 56.329 0.042 0.000 1.806 37 c CB -1.272 41.258 42.510 0.033 0.000 2.405 37 c HN 0.785 nan 8.230 nan 0.000 0.537 38 c N 6.003 124.667 118.600 0.107 0.000 2.364 38 c HA 0.563 5.136 4.570 0.004 0.000 0.324 38 c C -0.398 173.873 174.090 0.300 0.000 1.234 38 c CA -0.711 55.719 56.329 0.167 0.000 1.417 38 c CB 0.893 43.437 42.510 0.057 0.000 2.101 38 c HN 0.885 nan 8.230 nan 0.000 0.466 39 K N 2.731 123.278 120.400 0.245 0.000 2.265 39 K HA 0.514 4.837 4.320 0.004 0.000 0.267 39 K C -0.004 176.589 176.600 -0.011 0.000 0.994 39 K CA -0.147 56.226 56.287 0.144 0.000 0.860 39 K CB 0.515 33.051 32.500 0.059 0.000 1.099 39 K HN 0.527 nan 8.250 nan 0.000 0.448 40 K N 0.000 120.254 120.400 -0.244 0.000 2.780 40 K HA 0.000 4.323 4.320 0.004 0.000 0.191 40 K CA 0.000 55.859 56.287 -0.714 0.000 0.838 40 K CB 0.000 32.025 32.500 -0.792 0.000 1.064 40 K HN 0.000 nan 8.250 nan 0.000 0.543