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_B 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 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 I N 1.123 121.701 120.570 0.013 0.000 2.754 2 I HA 0.388 4.548 4.170 -0.017 0.000 0.285 2 I C 1.402 177.526 176.117 0.012 0.000 1.166 2 I CA 1.111 62.419 61.300 0.013 0.000 1.417 2 I CB 1.393 39.404 38.000 0.018 0.000 1.382 2 I HN 0.136 nan 8.210 nan 0.000 0.588 3 G N 3.753 112.559 108.800 0.009 0.000 4.008 3 G HA2 0.226 4.176 3.960 -0.017 0.000 0.278 3 G HA3 0.226 4.176 3.960 -0.017 0.000 0.278 3 G C -0.647 174.255 174.900 0.005 0.000 1.021 3 G CA -0.112 44.991 45.100 0.006 0.000 0.833 3 G HN 0.771 nan 8.290 nan 0.000 0.454 4 D N -1.846 118.557 120.400 0.006 0.000 2.753 4 D HA 0.500 5.130 4.640 -0.017 0.000 0.224 4 D C -2.223 174.081 176.300 0.006 0.000 1.213 4 D CA -1.555 52.448 54.000 0.004 0.000 0.833 4 D CB 2.501 43.303 40.800 0.003 0.000 1.607 4 D HN -0.164 nan 8.370 nan 0.000 0.463 5 P HA -0.085 nan 4.420 nan 0.000 0.217 5 P C 1.445 178.749 177.300 0.006 0.000 1.151 5 P CA 0.352 63.455 63.100 0.005 0.000 0.828 5 P CB 0.214 31.914 31.700 -0.001 0.000 0.788 6 V N -0.244 119.672 119.914 0.004 0.000 2.358 6 V HA -0.218 3.892 4.120 -0.017 0.000 0.246 6 V C 2.359 178.458 176.094 0.008 0.000 1.047 6 V CA 2.481 64.784 62.300 0.005 0.000 1.035 6 V CB -1.840 29.984 31.823 0.003 0.000 0.658 6 V HN 0.178 nan 8.190 nan 0.000 0.452 7 T N -1.149 113.410 114.554 0.008 0.000 2.684 7 T HA -0.278 4.062 4.350 -0.017 0.000 0.267 7 T C 1.986 176.695 174.700 0.015 0.000 1.036 7 T CA 1.824 63.930 62.100 0.010 0.000 1.148 7 T CB -0.636 68.237 68.868 0.009 0.000 0.863 7 T HN 0.616 nan 8.240 nan 0.000 0.436 8 c N 1.175 119.785 118.600 0.018 0.000 2.388 8 c HA -0.083 4.477 4.570 -0.017 0.000 0.277 8 c C 2.639 176.745 174.090 0.028 0.000 1.210 8 c CA 0.844 57.188 56.329 0.026 0.000 1.743 8 c CB -1.485 41.044 42.510 0.031 0.000 2.047 8 c HN 0.561 nan 8.230 nan 0.000 0.458 9 L N 0.368 121.604 121.223 0.022 0.000 2.056 9 L HA -0.121 4.209 4.340 -0.017 0.000 0.207 9 L C 2.820 179.701 176.870 0.018 0.000 1.078 9 L CA 1.682 56.535 54.840 0.020 0.000 0.749 9 L CB -0.691 41.375 42.059 0.012 0.000 0.901 9 L HN 0.365 nan 8.230 nan 0.000 0.433 10 K N -0.051 120.357 120.400 0.014 0.000 2.152 10 K HA -0.156 4.154 4.320 -0.017 0.000 0.206 10 K C 2.223 178.831 176.600 0.013 0.000 1.048 10 K CA 1.680 57.974 56.287 0.012 0.000 0.933 10 K CB -0.149 32.356 32.500 0.009 0.000 0.721 10 K HN 0.383 nan 8.250 nan 0.000 0.447 11 S N -0.899 114.811 115.700 0.016 0.000 2.561 11 S HA 0.043 4.503 4.470 -0.017 0.000 0.225 11 S C 1.352 175.964 174.600 0.020 0.000 0.977 11 S CA 0.685 58.895 58.200 0.016 0.000 0.926 11 S CB 0.278 63.489 63.200 0.018 0.000 0.769 11 S HN 0.442 nan 8.310 nan 0.000 0.533 12 G N 0.315 109.130 108.800 0.025 0.000 2.175 12 G HA2 -0.053 3.897 3.960 -0.017 0.000 0.244 12 G HA3 -0.053 3.897 3.960 -0.017 0.000 0.244 12 G C 0.269 175.198 174.900 0.049 0.000 0.982 12 G CA -0.006 45.112 45.100 0.031 0.000 0.641 12 G HN 1.186 nan 8.290 nan 0.000 0.527 13 A N -0.606 122.248 122.820 0.056 0.000 2.246 13 A HA 0.858 5.168 4.320 -0.017 0.000 0.291 13 A C 0.177 177.820 177.584 0.099 0.000 1.103 13 A CA -0.150 51.940 52.037 0.088 0.000 0.844 13 A CB 0.576 19.625 19.000 0.081 0.000 1.136 13 A HN 0.832 nan 8.150 nan 0.000 0.500 14 I N -0.476 120.183 120.570 0.148 0.000 2.433 14 I HA 0.270 4.430 4.170 -0.017 0.000 0.292 14 I C -0.785 175.412 176.117 0.134 0.000 1.001 14 I CA -0.319 61.061 61.300 0.132 0.000 1.119 14 I CB 1.707 39.825 38.000 0.197 0.000 1.289 14 I HN 0.438 nan 8.210 nan 0.000 0.438 15 c N 5.265 123.884 118.600 0.033 0.000 2.325 15 c HA 0.361 4.921 4.570 -0.017 0.000 0.347 15 c C 0.217 174.270 174.090 -0.062 0.000 1.263 15 c CA -0.318 56.027 56.329 0.026 0.000 1.806 15 c CB -0.967 41.540 42.510 -0.005 0.000 2.405 15 c HN 0.613 nan 8.230 nan 0.000 0.537 16 H N 4.636 123.702 119.070 -0.006 0.000 2.492 16 H HA 0.231 4.779 4.556 -0.014 0.000 0.345 16 H C -1.556 173.756 175.328 -0.028 0.000 1.136 16 H CA -1.151 54.888 56.048 -0.014 0.000 1.202 16 H CB 2.159 31.917 29.762 -0.007 0.000 1.524 16 H HN 0.448 nan 8.280 nan 0.000 0.506 17 P HA -0.062 nan 4.420 nan 0.000 0.222 17 P C 0.856 178.124 177.300 -0.054 0.000 1.153 17 P CA 0.809 63.905 63.100 -0.006 0.000 0.798 17 P CB 0.994 32.687 31.700 -0.012 0.000 0.796 18 V N -3.452 116.416 119.914 -0.077 0.000 3.155 18 V HA 0.265 4.375 4.120 -0.017 0.000 0.225 18 V C 0.165 175.951 176.094 -0.512 0.000 1.462 18 V CA 0.384 62.483 62.300 -0.336 0.000 1.270 18 V CB 0.308 31.872 31.823 -0.431 0.000 1.112 18 V HN -0.171 nan 8.190 nan 0.000 0.479 19 F N -0.656 119.305 119.950 0.018 0.000 2.591 19 F HA 0.568 5.085 4.527 -0.018 0.000 0.309 19 F C 0.068 175.791 175.800 -0.128 0.000 1.098 19 F CA -0.792 57.188 58.000 -0.032 0.000 0.937 19 F CB 1.074 40.050 39.000 -0.040 0.000 1.250 19 F HN -0.095 nan 8.300 nan 0.000 0.447 20 c N 2.829 121.447 118.600 0.030 0.000 2.676 20 c HA 0.265 4.825 4.570 -0.017 0.000 0.416 20 c C -1.772 172.166 174.090 -0.254 0.000 1.299 20 c CA -0.794 55.409 56.329 -0.209 0.000 2.048 20 c CB -0.408 42.073 42.510 -0.048 0.000 2.713 20 c HN 0.464 nan 8.230 nan 0.000 0.624 21 P HA 0.056 nan 4.420 nan 0.000 0.267 21 P C 0.870 178.112 177.300 -0.096 0.000 1.201 21 P CA 0.049 62.959 63.100 -0.316 0.000 0.775 21 P CB 0.348 31.708 31.700 -0.566 0.000 0.854 22 R N 2.995 123.463 120.500 -0.053 0.000 2.133 22 R HA -0.242 4.088 4.340 -0.017 0.000 0.245 22 R C 1.510 177.845 176.300 0.057 0.000 1.137 22 R CA 1.911 58.007 56.100 -0.006 0.000 0.947 22 R CB -0.158 30.134 30.300 -0.013 0.000 0.865 22 R HN 0.374 nan 8.270 nan 0.000 0.437 23 R N -1.189 119.391 120.500 0.133 0.000 2.317 23 R HA 0.060 4.390 4.340 -0.017 0.000 0.208 23 R C -0.232 176.178 176.300 0.184 0.000 0.914 23 R CA -0.182 56.004 56.100 0.143 0.000 1.060 23 R CB 0.254 30.630 30.300 0.128 0.000 1.015 23 R HN 0.140 nan 8.270 nan 0.000 0.498 24 Y N 1.613 121.894 120.300 -0.031 0.000 2.304 24 Y HA 0.113 4.662 4.550 -0.001 0.000 0.327 24 Y C 0.576 176.465 175.900 -0.019 0.000 1.209 24 Y CA -0.873 57.212 58.100 -0.025 0.000 1.299 24 Y CB 0.538 38.972 38.460 -0.044 0.000 1.249 24 Y HN -0.217 nan 8.280 nan 0.000 0.519 25 K N 3.182 123.626 120.400 0.073 0.000 2.227 25 K HA 0.203 4.513 4.320 -0.017 0.000 0.280 25 K C -0.550 176.090 176.600 0.067 0.000 1.041 25 K CA -0.641 55.674 56.287 0.046 0.000 0.905 25 K CB 0.717 33.220 32.500 0.004 0.000 1.068 25 K HN 0.772 nan 8.250 nan 0.000 0.470 26 Q N 5.140 124.975 119.800 0.059 0.000 2.293 26 Q HA 0.119 4.449 4.340 -0.017 0.000 0.263 26 Q C 0.369 176.394 176.000 0.041 0.000 1.002 26 Q CA -0.108 55.728 55.803 0.055 0.000 0.910 26 Q CB 0.473 29.240 28.738 0.048 0.000 1.185 26 Q HN 0.838 nan 8.270 nan 0.000 0.401 27 I N 0.876 121.472 120.570 0.042 0.000 4.081 27 I HA 0.594 4.754 4.170 -0.017 0.000 0.333 27 I C 0.445 176.579 176.117 0.028 0.000 1.413 27 I CA -0.069 61.249 61.300 0.031 0.000 1.110 27 I CB 0.629 38.647 38.000 0.029 0.000 1.082 27 I HN 0.670 nan 8.210 nan 0.000 0.402 28 G N 1.341 110.159 108.800 0.030 0.000 2.373 28 G HA2 0.264 4.214 3.960 -0.017 0.000 0.250 28 G HA3 0.264 4.214 3.960 -0.017 0.000 0.250 28 G C -0.702 174.212 174.900 0.024 0.000 1.304 28 G CA -0.010 45.104 45.100 0.023 0.000 0.948 28 G HN 0.339 nan 8.290 nan 0.000 0.474 29 T N -3.027 111.538 114.554 0.017 0.000 2.927 29 T HA 0.536 4.876 4.350 -0.017 0.000 0.286 29 T C 0.093 174.803 174.700 0.015 0.000 1.040 29 T CA -0.052 62.056 62.100 0.013 0.000 1.010 29 T CB 1.684 70.553 68.868 0.002 0.000 1.177 29 T HN 1.082 nan 8.240 nan 0.000 0.546 30 c N 1.376 119.984 118.600 0.012 0.000 2.352 30 c HA 0.734 5.294 4.570 -0.017 0.000 0.321 30 c C 2.002 176.092 174.090 -0.000 0.000 1.407 30 c CA -0.004 56.330 56.329 0.008 0.000 1.783 30 c CB -1.717 40.799 42.510 0.009 0.000 2.698 30 c HN 1.331 nan 8.230 nan 0.000 0.555 31 G N 1.513 110.312 108.800 -0.002 0.000 4.039 31 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.220 31 G HA3 -0.271 3.679 3.960 -0.017 0.000 0.220 31 G C 0.263 175.157 174.900 -0.009 0.000 1.391 31 G CA 0.063 45.160 45.100 -0.005 0.000 0.920 31 G HN 0.493 nan 8.290 nan 0.000 0.599 32 L N 3.092 124.308 121.223 -0.012 0.000 2.506 32 L HA 0.278 4.608 4.340 -0.017 0.000 0.281 32 L C -1.555 175.301 176.870 -0.022 0.000 1.228 32 L CA -1.404 53.426 54.840 -0.017 0.000 0.850 32 L CB 0.136 42.184 42.059 -0.018 0.000 1.110 32 L HN 0.142 nan 8.230 nan 0.000 0.496 33 P HA -0.029 nan 4.420 nan 0.000 0.261 33 P C 0.745 178.016 177.300 -0.049 0.000 1.173 33 P CA 1.087 64.167 63.100 -0.033 0.000 0.760 33 P CB 0.574 32.256 31.700 -0.030 0.000 0.783 34 G N 1.758 110.521 108.800 -0.062 0.000 2.253 34 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.251 34 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.251 34 G C 0.423 175.264 174.900 -0.098 0.000 0.998 34 G CA 0.440 45.479 45.100 -0.101 0.000 0.621 34 G HN 0.819 nan 8.290 nan 0.000 0.524 35 T N -0.729 113.792 114.554 -0.055 0.000 2.868 35 T HA 0.639 4.979 4.350 -0.017 0.000 0.292 35 T C -0.238 174.454 174.700 -0.012 0.000 1.028 35 T CA -0.081 62.000 62.100 -0.031 0.000 1.059 35 T CB 2.058 70.917 68.868 -0.015 0.000 0.991 35 T HN 0.254 nan 8.240 nan 0.000 0.531 36 K N 0.722 121.137 120.400 0.025 0.000 2.443 36 K HA 0.419 4.729 4.320 -0.017 0.000 0.252 36 K C -1.175 175.474 176.600 0.082 0.000 0.933 36 K CA -0.591 55.725 56.287 0.047 0.000 0.792 36 K CB 1.882 34.412 32.500 0.049 0.000 1.185 36 K HN 0.802 nan 8.250 nan 0.000 0.425 37 c N 3.668 122.309 118.600 0.069 0.000 2.265 37 c HA 0.527 5.087 4.570 -0.017 0.000 0.332 37 c C -0.091 174.061 174.090 0.103 0.000 1.248 37 c CA -0.228 56.151 56.329 0.084 0.000 1.727 37 c CB -1.360 41.184 42.510 0.056 0.000 2.348 37 c HN 0.758 nan 8.230 nan 0.000 0.519 38 c N 6.263 124.956 118.600 0.155 0.000 2.369 38 c HA 0.602 5.162 4.570 -0.017 0.000 0.322 38 c C -0.238 174.004 174.090 0.253 0.000 1.258 38 c CA -0.783 55.665 56.329 0.198 0.000 1.487 38 c CB 0.602 43.227 42.510 0.192 0.000 2.165 38 c HN 0.931 nan 8.230 nan 0.000 0.483 39 K N 2.305 122.805 120.400 0.167 0.000 2.203 39 K HA 0.547 4.857 4.320 -0.017 0.000 0.251 39 K C -0.235 176.259 176.600 -0.177 0.000 0.944 39 K CA -0.484 55.834 56.287 0.052 0.000 0.829 39 K CB 1.022 33.529 32.500 0.010 0.000 1.125 39 K HN 0.584 nan 8.250 nan 0.000 0.430 40 K N 0.000 120.201 120.400 -0.331 0.000 2.780 40 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 40 K CA 0.000 55.944 56.287 -0.572 0.000 0.838 40 K CB 0.000 32.263 32.500 -0.395 0.000 1.064 40 K HN 0.000 nan 8.250 nan 0.000 0.543