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_I 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 I N 2.007 122.578 120.570 0.002 0.000 2.396 2 I HA 0.481 4.649 4.170 -0.003 0.000 0.289 2 I C 1.069 177.185 176.117 -0.002 0.000 1.056 2 I CA 0.595 61.895 61.300 -0.000 0.000 1.365 2 I CB 1.414 39.414 38.000 -0.000 0.000 1.407 2 I HN 0.682 nan 8.210 nan 0.000 0.509 3 G N 4.490 113.288 108.800 -0.003 0.000 4.658 3 G HA2 0.323 4.281 3.960 -0.003 0.000 0.279 3 G HA3 0.323 4.281 3.960 -0.003 0.000 0.279 3 G C -0.779 174.117 174.900 -0.006 0.000 0.997 3 G CA -0.186 44.911 45.100 -0.004 0.000 0.765 3 G HN 0.736 nan 8.290 nan 0.000 0.442 4 D N -2.267 118.128 120.400 -0.008 0.000 2.654 4 D HA 0.448 5.086 4.640 -0.003 0.000 0.231 4 D C -2.358 173.934 176.300 -0.014 0.000 1.239 4 D CA -1.384 52.610 54.000 -0.011 0.000 0.790 4 D CB 1.982 42.777 40.800 -0.009 0.000 1.480 4 D HN -0.162 nan 8.370 nan 0.000 0.442 5 P HA -0.094 nan 4.420 nan 0.000 0.217 5 P C 1.402 178.691 177.300 -0.017 0.000 1.150 5 P CA 0.499 63.586 63.100 -0.021 0.000 0.832 5 P CB 0.225 31.910 31.700 -0.025 0.000 0.787 6 V N -0.499 119.407 119.914 -0.014 0.000 2.379 6 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 6 V C 2.314 178.403 176.094 -0.008 0.000 1.044 6 V CA 2.404 64.698 62.300 -0.011 0.000 1.036 6 V CB -1.819 29.999 31.823 -0.009 0.000 0.664 6 V HN 0.162 nan 8.190 nan 0.000 0.453 7 T N -1.101 113.448 114.554 -0.007 0.000 2.788 7 T HA -0.266 4.082 4.350 -0.003 0.000 0.268 7 T C 1.973 176.670 174.700 -0.005 0.000 1.044 7 T CA 1.763 63.860 62.100 -0.005 0.000 1.139 7 T CB -0.617 68.249 68.868 -0.004 0.000 0.867 7 T HN 0.613 nan 8.240 nan 0.000 0.454 8 c N 1.100 119.695 118.600 -0.009 0.000 2.413 8 c HA -0.017 4.552 4.570 -0.003 0.000 0.277 8 c C 2.614 176.698 174.090 -0.009 0.000 1.228 8 c CA 0.607 56.930 56.329 -0.010 0.000 1.731 8 c CB -1.464 41.035 42.510 -0.019 0.000 2.042 8 c HN 0.554 nan 8.230 nan 0.000 0.468 9 L N 0.418 121.634 121.223 -0.011 0.000 2.093 9 L HA -0.120 4.219 4.340 -0.003 0.000 0.208 9 L C 2.825 179.694 176.870 -0.003 0.000 1.085 9 L CA 1.615 56.449 54.840 -0.009 0.000 0.755 9 L CB -0.668 41.383 42.059 -0.012 0.000 0.904 9 L HN 0.370 nan 8.230 nan 0.000 0.435 10 K N -0.070 120.328 120.400 -0.003 0.000 2.152 10 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 10 K C 2.215 178.817 176.600 0.003 0.000 1.048 10 K CA 1.740 58.028 56.287 0.000 0.000 0.933 10 K CB -0.151 32.349 32.500 -0.001 0.000 0.721 10 K HN 0.380 nan 8.250 nan 0.000 0.447 11 S N -0.946 114.757 115.700 0.004 0.000 2.561 11 S HA 0.033 4.501 4.470 -0.003 0.000 0.225 11 S C 1.306 175.914 174.600 0.013 0.000 0.977 11 S CA 0.728 58.932 58.200 0.008 0.000 0.926 11 S CB 0.282 63.487 63.200 0.008 0.000 0.769 11 S HN 0.449 nan 8.310 nan 0.000 0.533 12 G N 0.135 108.943 108.800 0.013 0.000 2.159 12 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.227 12 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.227 12 G C 0.217 175.135 174.900 0.029 0.000 0.986 12 G CA -0.048 45.064 45.100 0.020 0.000 0.651 12 G HN 1.160 nan 8.290 nan 0.000 0.523 13 A N -0.722 122.109 122.820 0.018 0.000 2.239 13 A HA 0.913 5.232 4.320 -0.003 0.000 0.303 13 A C 0.167 177.739 177.584 -0.019 0.000 1.114 13 A CA -0.363 51.682 52.037 0.013 0.000 0.871 13 A CB 0.754 19.757 19.000 0.006 0.000 1.201 13 A HN 0.756 nan 8.150 nan 0.000 0.506 14 I N -1.003 119.525 120.570 -0.070 0.000 2.648 14 I HA 0.324 4.492 4.170 -0.003 0.000 0.304 14 I C -0.767 175.285 176.117 -0.109 0.000 1.009 14 I CA -0.381 60.855 61.300 -0.106 0.000 1.114 14 I CB 1.933 39.814 38.000 -0.198 0.000 1.293 14 I HN 0.459 nan 8.210 nan 0.000 0.449 15 c N 4.042 122.590 118.600 -0.087 0.000 2.255 15 c HA 0.398 4.967 4.570 -0.003 0.000 0.326 15 c C -0.102 173.932 174.090 -0.094 0.000 1.258 15 c CA -0.322 55.959 56.329 -0.079 0.000 1.676 15 c CB -0.795 41.675 42.510 -0.068 0.000 2.314 15 c HN 0.605 nan 8.230 nan 0.000 0.509 16 H N 4.606 123.552 119.070 -0.205 0.000 2.538 16 H HA 0.419 4.974 4.556 -0.002 0.000 0.353 16 H C -2.472 172.717 175.328 -0.232 0.000 1.109 16 H CA -1.450 54.440 56.048 -0.263 0.000 1.192 16 H CB 2.496 32.023 29.762 -0.393 0.000 1.555 16 H HN 0.384 nan 8.280 nan 0.000 0.518 17 P HA -0.035 nan 4.420 nan 0.000 0.271 17 P C 0.949 178.232 177.300 -0.027 0.000 1.216 17 P CA 0.106 63.112 63.100 -0.156 0.000 0.776 17 P CB 1.806 33.392 31.700 -0.190 0.000 0.881 18 V N 0.316 120.265 119.914 0.057 0.000 0.465 18 V HA -0.334 3.785 4.120 -0.003 0.000 0.092 18 V C 0.702 176.955 176.094 0.265 0.000 2.474 18 V CA 2.572 64.979 62.300 0.178 0.000 3.680 18 V CB -2.533 29.480 31.823 0.316 0.000 0.959 18 V HN 0.807 nan 8.190 nan 0.000 1.006 19 F N -2.865 117.157 119.950 0.121 0.000 2.645 19 F HA 0.761 5.287 4.527 -0.002 0.000 0.310 19 F C -0.363 175.395 175.800 -0.071 0.000 1.102 19 F CA -1.154 56.865 58.000 0.032 0.000 0.952 19 F CB 1.113 40.119 39.000 0.010 0.000 1.326 19 F HN -0.053 nan 8.300 nan 0.000 0.456 20 c N 2.974 121.534 118.600 -0.067 0.000 2.527 20 c HA 0.502 5.071 4.570 -0.003 0.000 0.396 20 c C -1.880 172.193 174.090 -0.028 0.000 1.289 20 c CA -0.719 55.484 56.329 -0.211 0.000 2.047 20 c CB 0.052 42.547 42.510 -0.025 0.000 2.568 20 c HN 0.575 nan 8.230 nan 0.000 0.573 21 P HA 0.153 nan 4.420 nan 0.000 0.271 21 P C 0.706 178.148 177.300 0.236 0.000 1.233 21 P CA -0.117 63.076 63.100 0.155 0.000 0.789 21 P CB 0.464 32.259 31.700 0.158 0.000 0.951 22 R N 1.185 121.786 120.500 0.169 0.000 2.096 22 R HA -0.204 4.134 4.340 -0.003 0.000 0.240 22 R C 1.954 178.284 176.300 0.050 0.000 1.139 22 R CA 1.797 57.953 56.100 0.093 0.000 0.952 22 R CB -0.531 29.799 30.300 0.050 0.000 0.854 22 R HN 0.563 nan 8.270 nan 0.000 0.436 23 R N -0.535 119.957 120.500 -0.013 0.000 2.328 23 R HA 0.038 4.377 4.340 -0.003 0.000 0.200 23 R C -0.283 175.851 176.300 -0.278 0.000 0.983 23 R CA 0.437 56.442 56.100 -0.159 0.000 1.062 23 R CB 0.000 30.157 30.300 -0.238 0.000 0.956 23 R HN 0.147 nan 8.270 nan 0.000 0.479 24 Y N 1.019 121.312 120.300 -0.013 0.000 2.534 24 Y HA 0.421 4.970 4.550 -0.002 0.000 0.329 24 Y C 0.002 175.897 175.900 -0.008 0.000 1.154 24 Y CA -1.120 56.969 58.100 -0.017 0.000 1.192 24 Y CB 1.647 40.083 38.460 -0.040 0.000 1.275 24 Y HN -0.197 nan 8.280 nan 0.000 0.491 25 K N 1.229 121.741 120.400 0.187 0.000 2.270 25 K HA 0.279 4.597 4.320 -0.003 0.000 0.255 25 K C -1.049 175.604 176.600 0.089 0.000 0.936 25 K CA -1.012 55.338 56.287 0.105 0.000 0.809 25 K CB 1.978 34.517 32.500 0.065 0.000 1.131 25 K HN 0.552 nan 8.250 nan 0.000 0.427 26 Q N 3.555 123.392 119.800 0.061 0.000 2.304 26 Q HA 0.154 4.492 4.340 -0.003 0.000 0.260 26 Q C 0.250 176.268 176.000 0.030 0.000 0.965 26 Q CA -0.020 55.805 55.803 0.037 0.000 0.898 26 Q CB 0.527 29.285 28.738 0.034 0.000 1.196 26 Q HN 0.813 nan 8.270 nan 0.000 0.402 27 I N 0.357 120.939 120.570 0.021 0.000 4.338 27 I HA 0.599 4.767 4.170 -0.003 0.000 0.329 27 I C 0.386 176.510 176.117 0.011 0.000 1.378 27 I CA -0.126 61.185 61.300 0.018 0.000 1.170 27 I CB 0.851 38.863 38.000 0.020 0.000 1.206 27 I HN 0.652 nan 8.210 nan 0.000 0.432 28 G N 1.361 110.165 108.800 0.008 0.000 2.367 28 G HA2 0.357 4.315 3.960 -0.003 0.000 0.272 28 G HA3 0.357 4.315 3.960 -0.003 0.000 0.272 28 G C -0.874 174.026 174.900 0.001 0.000 1.271 28 G CA 0.145 45.248 45.100 0.005 0.000 0.893 28 G HN 0.313 nan 8.290 nan 0.000 0.485 29 T N -3.280 111.273 114.554 -0.002 0.000 2.910 29 T HA 0.542 4.890 4.350 -0.003 0.000 0.287 29 T C -0.075 174.618 174.700 -0.011 0.000 1.050 29 T CA -0.061 62.036 62.100 -0.005 0.000 1.011 29 T CB 1.653 70.520 68.868 -0.001 0.000 1.195 29 T HN 1.064 nan 8.240 nan 0.000 0.540 30 c N 1.031 119.621 118.600 -0.016 0.000 2.548 30 c HA 0.759 5.327 4.570 -0.003 0.000 0.297 30 c C 1.987 176.067 174.090 -0.017 0.000 1.422 30 c CA 0.005 56.322 56.329 -0.020 0.000 1.785 30 c CB -1.431 41.061 42.510 -0.031 0.000 2.593 30 c HN 1.354 nan 8.230 nan 0.000 0.545 31 G N 1.174 109.967 108.800 -0.012 0.000 3.329 31 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.220 31 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.220 31 G C 0.153 175.047 174.900 -0.009 0.000 1.358 31 G CA -0.142 44.953 45.100 -0.009 0.000 0.856 31 G HN 0.339 nan 8.290 nan 0.000 0.551 32 L N 2.884 124.099 121.223 -0.013 0.000 2.483 32 L HA 0.306 4.645 4.340 -0.003 0.000 0.276 32 L C -1.583 175.282 176.870 -0.008 0.000 1.213 32 L CA -0.844 53.988 54.840 -0.013 0.000 0.843 32 L CB -0.236 41.811 42.059 -0.020 0.000 1.107 32 L HN 0.143 nan 8.230 nan 0.000 0.487 33 P HA 0.116 nan 4.420 nan 0.000 0.265 33 P C 0.774 178.076 177.300 0.005 0.000 1.193 33 P CA 0.571 63.672 63.100 0.002 0.000 0.765 33 P CB 0.536 32.237 31.700 0.003 0.000 0.823 34 G N 1.860 110.668 108.800 0.014 0.000 2.196 34 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.268 34 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.268 34 G C 0.403 175.314 174.900 0.019 0.000 0.975 34 G CA 0.753 45.869 45.100 0.026 0.000 0.648 34 G HN 0.830 nan 8.290 nan 0.000 0.538 35 T N -1.037 113.516 114.554 -0.001 0.000 2.907 35 T HA 0.626 4.974 4.350 -0.003 0.000 0.298 35 T C -0.146 174.548 174.700 -0.010 0.000 1.017 35 T CA -0.205 61.885 62.100 -0.017 0.000 1.118 35 T CB 2.128 70.976 68.868 -0.033 0.000 0.948 35 T HN 0.188 nan 8.240 nan 0.000 0.531 36 K N 1.592 121.982 120.400 -0.017 0.000 2.316 36 K HA 0.439 4.758 4.320 -0.003 0.000 0.251 36 K C -0.824 175.754 176.600 -0.037 0.000 0.934 36 K CA -0.752 55.526 56.287 -0.016 0.000 0.802 36 K CB 1.862 34.357 32.500 -0.010 0.000 1.171 36 K HN 0.811 nan 8.250 nan 0.000 0.426 37 c N 3.293 121.875 118.600 -0.030 0.000 2.303 37 c HA 0.485 5.053 4.570 -0.003 0.000 0.341 37 c C -0.107 173.958 174.090 -0.041 0.000 1.244 37 c CA -0.304 56.002 56.329 -0.037 0.000 1.765 37 c CB -1.426 41.072 42.510 -0.019 0.000 2.379 37 c HN 0.715 nan 8.230 nan 0.000 0.530 38 c N 6.238 124.788 118.600 -0.084 0.000 2.340 38 c HA 0.503 5.072 4.570 -0.003 0.000 0.323 38 c C -0.160 173.930 174.090 0.000 0.000 1.260 38 c CA -0.824 55.451 56.329 -0.090 0.000 1.464 38 c CB 0.489 42.810 42.510 -0.315 0.000 2.156 38 c HN 0.921 nan 8.230 nan 0.000 0.476 39 K N 3.152 123.629 120.400 0.128 0.000 2.211 39 K HA 0.261 4.580 4.320 -0.003 0.000 0.275 39 K C 0.087 176.864 176.600 0.294 0.000 1.024 39 K CA -0.313 56.074 56.287 0.166 0.000 0.887 39 K CB 0.583 33.138 32.500 0.092 0.000 1.084 39 K HN 0.688 nan 8.250 nan 0.000 0.463 40 K N 4.999 125.560 120.400 0.267 0.000 2.414 40 K HA 0.107 4.426 4.320 -0.003 0.000 0.272 40 K C -1.962 174.636 176.600 -0.003 0.000 0.993 40 K CA -1.251 55.106 56.287 0.117 0.000 0.964 40 K CB 0.505 33.068 32.500 0.104 0.000 0.925 40 K HN 0.545 nan 8.250 nan 0.000 0.487 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.054 63.100 -0.077 0.000 0.000 41 P CB 0.000 31.627 31.700 -0.121 0.000 0.000