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 3dbo_1_A DATA FIRST_RESID 53 DATA SEQUENCE RRWLSKTEFL SRLRGAQADP GLRNDLAVLA GDTT 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 53 R HA 0.000 nan 4.340 nan 0.000 0.208 53 R C 0.000 176.299 176.300 -0.002 0.000 0.893 53 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 53 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 54 R N 1.623 122.120 120.500 -0.006 0.000 2.781 54 R HA 0.547 4.887 4.340 0.000 0.000 0.269 54 R C -1.769 174.552 176.300 0.034 0.000 1.025 54 R CA -0.780 55.357 56.100 0.062 0.000 0.914 54 R CB 0.559 30.916 30.300 0.096 0.000 1.236 54 R HN 0.442 nan 8.270 nan 0.000 0.465 55 W N 1.329 122.629 121.300 0.000 0.000 2.446 55 W HA 0.511 5.171 4.660 -0.000 0.000 0.316 55 W C -0.132 176.392 176.519 0.009 0.000 1.376 55 W CA 0.075 57.417 57.345 -0.004 0.000 1.300 55 W CB 0.538 29.992 29.460 -0.009 0.000 1.351 55 W HN 0.454 nan 8.180 nan 0.000 0.530 56 L N 3.896 125.211 121.223 0.153 0.000 2.397 56 L HA 0.193 4.533 4.340 0.000 0.000 0.271 56 L C 1.030 178.001 176.870 0.169 0.000 1.148 56 L CA -0.091 54.833 54.840 0.140 0.000 0.825 56 L CB 0.605 42.739 42.059 0.125 0.000 1.117 56 L HN 0.472 nan 8.230 nan 0.000 0.456 57 S N 2.716 118.503 115.700 0.145 0.000 2.584 57 S HA 0.098 4.568 4.470 0.000 0.000 0.270 57 S C 1.214 175.912 174.600 0.163 0.000 1.346 57 S CA -0.240 58.039 58.200 0.132 0.000 1.018 57 S CB 0.460 63.717 63.200 0.095 0.000 0.899 57 S HN 0.684 nan 8.310 nan 0.000 0.542 58 K N 0.886 121.376 120.400 0.150 0.000 2.059 58 K HA -0.178 4.142 4.320 0.000 0.000 0.212 58 K C 1.923 178.625 176.600 0.169 0.000 1.050 58 K CA 2.218 58.617 56.287 0.187 0.000 0.927 58 K CB -0.995 31.582 32.500 0.130 0.000 0.714 58 K HN 0.859 nan 8.250 nan 0.000 0.447 59 T N 0.529 115.144 114.554 0.102 0.000 2.777 59 T HA -0.100 4.250 4.350 0.000 0.000 0.266 59 T C 1.558 176.285 174.700 0.046 0.000 1.040 59 T CA 1.280 63.413 62.100 0.056 0.000 1.141 59 T CB -0.229 68.662 68.868 0.038 0.000 0.868 59 T HN 0.372 nan 8.240 nan 0.000 0.444 60 E N 0.567 120.813 120.200 0.076 0.000 2.033 60 E HA -0.157 4.193 4.350 0.000 0.000 0.199 60 E C 1.885 178.539 176.600 0.090 0.000 1.011 60 E CA 1.439 57.884 56.400 0.075 0.000 0.815 60 E CB -0.351 29.405 29.700 0.094 0.000 0.755 60 E HN 0.470 nan 8.360 nan 0.000 0.451 61 F N 1.668 121.628 119.950 0.015 0.000 2.043 61 F HA -0.237 4.290 4.527 0.000 0.000 0.297 61 F C 1.989 177.791 175.800 0.004 0.000 1.121 61 F CA 1.557 59.561 58.000 0.006 0.000 1.199 61 F CB -0.542 38.463 39.000 0.009 0.000 0.968 61 F HN -0.067 nan 8.300 nan 0.000 0.478 62 L N -0.358 120.605 121.223 -0.433 0.000 2.191 62 L HA -0.215 4.125 4.340 0.000 0.000 0.212 62 L C 2.503 179.186 176.870 -0.313 0.000 1.103 62 L CA 1.278 55.801 54.840 -0.528 0.000 0.769 62 L CB -0.806 41.124 42.059 -0.215 0.000 0.908 62 L HN 0.192 nan 8.230 nan 0.000 0.438 63 S N -0.516 115.080 115.700 -0.174 0.000 2.371 63 S HA -0.084 4.386 4.470 0.000 0.000 0.224 63 S C 2.018 176.548 174.600 -0.116 0.000 1.029 63 S CA 0.897 59.031 58.200 -0.110 0.000 0.978 63 S CB -0.076 63.094 63.200 -0.050 0.000 0.833 63 S HN 0.392 nan 8.310 nan 0.000 0.466 64 R N 0.323 120.752 120.500 -0.118 0.000 2.115 64 R HA 0.058 4.398 4.340 0.000 0.000 0.226 64 R C 2.149 178.376 176.300 -0.123 0.000 1.100 64 R CA 0.822 56.875 56.100 -0.078 0.000 0.980 64 R CB -0.319 29.978 30.300 -0.005 0.000 0.875 64 R HN 0.280 nan 8.270 nan 0.000 0.445 65 L N 0.663 121.723 121.223 -0.271 0.000 2.202 65 L HA 0.054 4.394 4.340 0.000 0.000 0.205 65 L C 0.500 177.257 176.870 -0.190 0.000 1.083 65 L CA 0.965 55.642 54.840 -0.273 0.000 0.790 65 L CB 0.108 41.815 42.059 -0.587 0.000 0.942 65 L HN -0.116 nan 8.230 nan 0.000 0.452 66 R N 0.372 120.755 120.500 -0.195 0.000 2.421 66 R HA 0.306 4.646 4.340 0.000 0.000 0.305 66 R C 0.922 177.173 176.300 -0.081 0.000 1.039 66 R CA 0.716 56.741 56.100 -0.126 0.000 1.003 66 R CB -0.224 30.006 30.300 -0.116 0.000 0.959 66 R HN 0.507 nan 8.270 nan 0.000 0.427 67 G N 1.699 110.463 108.800 -0.060 0.000 2.176 67 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 67 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 67 G C 0.464 175.343 174.900 -0.035 0.000 0.979 67 G CA 0.203 45.278 45.100 -0.041 0.000 0.641 67 G HN 0.699 nan 8.290 nan 0.000 0.530 68 A N -0.282 122.513 122.820 -0.043 0.000 2.571 68 A HA 0.589 4.909 4.320 0.000 0.000 0.274 68 A C 0.851 178.423 177.584 -0.019 0.000 1.196 68 A CA 0.363 52.383 52.037 -0.029 0.000 0.957 68 A CB 0.198 19.180 19.000 -0.029 0.000 1.150 68 A HN 0.478 nan 8.150 nan 0.000 0.539 69 Q N 0.637 120.424 119.800 -0.022 0.000 2.364 69 Q HA 0.408 4.748 4.340 0.000 0.000 0.267 69 Q C 0.480 176.479 176.000 -0.000 0.000 0.999 69 Q CA 0.113 55.912 55.803 -0.006 0.000 0.886 69 Q CB 0.996 29.729 28.738 -0.008 0.000 1.243 69 Q HN 0.527 nan 8.270 nan 0.000 0.415 70 A N 3.216 126.041 122.820 0.007 0.000 2.406 70 A HA 0.050 4.370 4.320 0.000 0.000 0.243 70 A C 0.063 177.649 177.584 0.004 0.000 1.082 70 A CA -0.570 51.471 52.037 0.006 0.000 0.786 70 A CB 0.193 19.199 19.000 0.009 0.000 1.029 70 A HN 0.812 nan 8.150 nan 0.000 0.495 71 D N 1.498 121.899 120.400 0.002 0.000 2.423 71 D HA 0.056 4.696 4.640 0.000 0.000 0.238 71 D C -2.033 174.269 176.300 0.003 0.000 1.142 71 D CA -0.933 53.068 54.000 0.001 0.000 0.884 71 D CB 0.086 40.886 40.800 0.000 0.000 1.199 71 D HN 0.170 nan 8.370 nan 0.000 0.438 72 P HA -0.076 nan 4.420 nan 0.000 0.218 72 P C 1.564 178.866 177.300 0.004 0.000 1.146 72 P CA 1.569 64.671 63.100 0.004 0.000 0.813 72 P CB -0.063 31.639 31.700 0.003 0.000 0.778 73 G N -0.287 108.514 108.800 0.002 0.000 2.498 73 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 73 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 73 G C 1.358 176.259 174.900 0.002 0.000 1.119 73 G CA 0.156 45.257 45.100 0.002 0.000 0.766 73 G HN 0.235 nan 8.290 nan 0.000 0.552 74 L N 0.535 121.760 121.223 0.003 0.000 2.131 74 L HA 0.062 4.402 4.340 0.000 0.000 0.210 74 L C 2.775 179.647 176.870 0.003 0.000 1.092 74 L CA 1.340 56.182 54.840 0.003 0.000 0.759 74 L CB -0.365 41.697 42.059 0.004 0.000 0.903 74 L HN 0.144 nan 8.230 nan 0.000 0.435 75 R N -0.528 119.974 120.500 0.004 0.000 2.091 75 R HA -0.157 4.183 4.340 0.000 0.000 0.238 75 R C 2.070 178.372 176.300 0.003 0.000 1.136 75 R CA 1.769 57.871 56.100 0.004 0.000 0.959 75 R CB -0.581 29.722 30.300 0.005 0.000 0.856 75 R HN 0.614 nan 8.270 nan 0.000 0.437 76 N N 0.381 119.083 118.700 0.002 0.000 2.084 76 N HA -0.144 4.596 4.740 0.000 0.000 0.190 76 N C 1.134 176.644 175.510 0.001 0.000 1.030 76 N CA 1.248 54.299 53.050 0.001 0.000 0.849 76 N CB -0.113 38.375 38.487 0.001 0.000 1.012 76 N HN 0.164 nan 8.380 nan 0.000 0.423 77 D N 1.270 121.670 120.400 0.001 0.000 2.117 77 D HA -0.082 4.558 4.640 0.000 0.000 0.197 77 D C 2.073 178.374 176.300 0.000 0.000 0.987 77 D CA 0.686 54.686 54.000 0.000 0.000 0.829 77 D CB -0.325 40.475 40.800 0.000 0.000 0.961 77 D HN 0.233 nan 8.370 nan 0.000 0.460 78 L N 0.348 121.571 121.223 0.000 0.000 2.201 78 L HA -0.049 4.291 4.340 0.000 0.000 0.212 78 L C 2.435 179.305 176.870 -0.000 0.000 1.105 78 L CA 0.745 55.584 54.840 -0.000 0.000 0.775 78 L CB -0.393 41.666 42.059 0.000 0.000 0.913 78 L HN -0.021 nan 8.230 nan 0.000 0.440 79 A N -0.076 122.744 122.820 0.000 0.000 1.902 79 A HA -0.145 4.175 4.320 0.000 0.000 0.217 79 A C 2.337 179.921 177.584 -0.000 0.000 1.181 79 A CA 1.762 53.799 52.037 0.000 0.000 0.623 79 A CB -0.708 18.293 19.000 0.001 0.000 0.818 79 A HN 0.192 nan 8.150 nan 0.000 0.443 80 V N -0.352 119.562 119.914 -0.000 0.000 2.358 80 V HA -0.186 3.934 4.120 0.000 0.000 0.246 80 V C 2.418 178.511 176.094 -0.001 0.000 1.047 80 V CA 1.940 64.240 62.300 -0.000 0.000 1.035 80 V CB -0.574 31.249 31.823 -0.000 0.000 0.658 80 V HN 0.551 nan 8.190 nan 0.000 0.452 81 L N -0.628 120.594 121.223 -0.001 0.000 2.354 81 L HA 0.306 4.646 4.340 0.000 0.000 0.212 81 L C 1.546 178.414 176.870 -0.002 0.000 1.091 81 L CA 1.027 55.866 54.840 -0.001 0.000 0.828 81 L CB -0.125 41.933 42.059 -0.002 0.000 0.973 81 L HN 0.304 nan 8.230 nan 0.000 0.461 82 A N -0.730 122.089 122.820 -0.002 0.000 2.524 82 A HA 0.450 4.770 4.320 0.000 0.000 0.267 82 A C 1.196 178.779 177.584 -0.002 0.000 0.881 82 A CA 0.245 52.281 52.037 -0.002 0.000 1.077 82 A CB -0.300 18.698 19.000 -0.003 0.000 1.220 82 A HN 0.202 nan 8.150 nan 0.000 0.488 83 G N 0.634 109.434 108.800 -0.001 0.000 3.042 83 G HA2 0.185 4.146 3.960 0.000 0.000 0.212 83 G HA3 0.185 4.146 3.960 0.000 0.000 0.212 83 G C 0.100 174.999 174.900 -0.001 0.000 1.166 83 G CA 0.411 45.511 45.100 -0.001 0.000 0.767 83 G HN 0.615 nan 8.290 nan 0.000 0.546 84 D N 1.805 122.205 120.400 -0.001 0.000 2.450 84 D HA 0.115 4.755 4.640 0.000 0.000 0.247 84 D C 0.730 177.030 176.300 -0.001 0.000 1.162 84 D CA 0.097 54.096 54.000 -0.001 0.000 0.879 84 D CB 0.879 41.678 40.800 -0.001 0.000 1.163 84 D HN 0.148 nan 8.370 nan 0.000 0.472 85 T N -0.577 113.976 114.554 -0.001 0.000 2.884 85 T HA 0.503 4.853 4.350 0.000 0.000 0.277 85 T C 0.827 175.527 174.700 -0.001 0.000 0.976 85 T CA -0.629 61.471 62.100 -0.001 0.000 0.956 85 T CB 0.907 69.775 68.868 -0.000 0.000 1.113 85 T HN 0.578 nan 8.240 nan 0.000 0.554 86 T N 0.000 114.554 114.554 -0.000 0.000 3.816 86 T HA 0.000 4.350 4.350 0.000 0.000 0.228 86 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 86 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 86 T HN 0.000 nan 8.240 nan 0.000 0.658