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 3huz_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC H 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.141 176.094 0.078 0.000 1.182 36 V CA 0.000 62.376 62.300 0.127 0.000 1.235 36 V CB 0.000 31.851 31.823 0.047 0.000 1.184 37 P HA 0.889 nan 4.420 nan 0.000 0.278 37 P C -0.370 176.771 177.300 -0.266 0.000 1.266 37 P CA 0.203 62.978 63.100 -0.541 0.000 0.807 37 P CB 2.154 33.005 31.700 -1.415 0.000 1.094 38 A N 0.529 123.210 122.820 -0.233 0.000 2.483 38 A HA 0.650 4.970 4.320 -0.000 0.000 0.306 38 A C -1.116 176.413 177.584 -0.091 0.000 1.137 38 A CA -0.711 51.253 52.037 -0.122 0.000 0.626 38 A CB 0.916 19.878 19.000 -0.062 0.000 1.352 38 A HN 0.457 nan 8.150 nan 0.000 0.508 39 R N -1.027 119.445 120.500 -0.047 0.000 2.832 39 R HA 0.759 5.099 4.340 -0.000 0.000 0.271 39 R C -1.708 174.594 176.300 0.002 0.000 0.996 39 R CA -0.665 55.420 56.100 -0.025 0.000 0.977 39 R CB 1.704 31.992 30.300 -0.020 0.000 1.168 39 R HN 0.479 nan 8.270 nan 0.000 0.482 40 I N 2.374 122.949 120.570 0.009 0.000 2.439 40 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 40 I C -0.789 175.344 176.117 0.027 0.000 1.021 40 I CA -0.242 61.075 61.300 0.028 0.000 1.091 40 I CB 1.782 39.797 38.000 0.024 0.000 1.242 40 I HN 0.377 nan 8.210 nan 0.000 0.439 41 I N 6.064 126.658 120.570 0.040 0.000 2.361 41 I HA 0.242 4.412 4.170 -0.000 0.000 0.282 41 I C 0.190 176.316 176.117 0.014 0.000 1.075 41 I CA -0.224 61.085 61.300 0.015 0.000 1.205 41 I CB 0.292 38.288 38.000 -0.006 0.000 1.406 41 I HN 0.562 nan 8.210 nan 0.000 0.481 42 C N 3.192 122.499 119.300 0.012 0.000 2.553 42 C HA 0.450 4.910 4.460 -0.000 0.000 0.345 42 C C 2.131 177.117 174.990 -0.007 0.000 1.369 42 C CA -0.396 58.629 59.018 0.012 0.000 2.447 42 C CB 0.379 28.127 27.740 0.013 0.000 2.358 42 C HN 0.888 nan 8.230 nan 0.000 0.676 43 G N -0.506 108.292 108.800 -0.004 0.000 2.453 43 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 43 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 43 G C 1.137 176.031 174.900 -0.010 0.000 1.147 43 G CA 1.033 46.125 45.100 -0.014 0.000 0.802 43 G HN 0.939 nan 8.290 nan 0.000 0.535 44 C N 0.953 120.251 119.300 -0.003 0.000 2.496 44 C HA 0.435 4.895 4.460 -0.000 0.000 0.294 44 C C 2.467 177.454 174.990 -0.004 0.000 1.490 44 C CA -0.576 58.440 59.018 -0.002 0.000 1.672 44 C CB -1.609 26.132 27.740 0.002 0.000 1.580 44 C HN 0.840 nan 8.230 nan 0.000 0.598 45 G N 1.224 110.019 108.800 -0.008 0.000 2.412 45 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.252 45 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.252 45 G C 0.219 175.115 174.900 -0.007 0.000 1.038 45 G CA 0.724 45.818 45.100 -0.010 0.000 0.628 45 G HN 0.719 nan 8.290 nan 0.000 0.531 46 N N -0.375 118.323 118.700 -0.002 0.000 2.239 46 N HA 0.286 5.026 4.740 -0.000 0.000 0.225 46 N C -0.131 175.379 175.510 0.000 0.000 1.283 46 N CA 1.258 54.308 53.050 0.000 0.000 0.868 46 N CB 0.376 38.865 38.487 0.004 0.000 1.098 46 N HN 0.535 nan 8.380 nan 0.000 0.436 47 V N 2.602 122.516 119.914 0.001 0.000 2.722 47 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 47 V C -0.887 175.207 176.094 0.000 0.000 0.941 47 V CA -0.578 61.722 62.300 -0.000 0.000 0.888 47 V CB 0.195 32.015 31.823 -0.005 0.000 1.059 47 V HN 0.476 nan 8.190 nan 0.000 0.486 48 I N 2.222 122.794 120.570 0.004 0.000 2.529 48 I HA 0.409 4.579 4.170 -0.000 0.000 0.284 48 I C 0.476 176.590 176.117 -0.004 0.000 1.082 48 I CA 0.152 61.455 61.300 0.005 0.000 1.406 48 I CB 0.617 38.624 38.000 0.012 0.000 1.405 48 I HN 0.659 nan 8.210 nan 0.000 0.548 49 E N 4.969 125.165 120.200 -0.008 0.000 2.207 49 E HA 0.512 4.862 4.350 -0.000 0.000 0.250 49 E C -0.778 175.804 176.600 -0.031 0.000 0.890 49 E CA -0.470 55.909 56.400 -0.035 0.000 0.749 49 E CB 0.817 30.489 29.700 -0.047 0.000 1.193 49 E HN 0.824 nan 8.360 nan 0.000 0.423 50 T N 0.432 114.964 114.554 -0.037 0.000 2.742 50 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 50 T C -0.769 173.903 174.700 -0.048 0.000 1.025 50 T CA -0.683 61.442 62.100 0.041 0.000 1.020 50 T CB 0.499 69.426 68.868 0.098 0.000 1.317 50 T HN 0.204 nan 8.240 nan 0.000 0.538 51 Y N 1.041 121.343 120.300 0.005 0.000 2.334 51 Y HA 0.665 5.215 4.550 0.000 0.000 0.328 51 Y C 1.330 177.232 175.900 0.003 0.000 1.130 51 Y CA 0.055 58.158 58.100 0.004 0.000 1.163 51 Y CB 1.638 40.099 38.460 0.003 0.000 1.207 51 Y HN 1.185 nan 8.280 nan 0.000 0.471 52 S N -0.367 115.406 115.700 0.121 0.000 3.725 52 S HA 0.659 5.129 4.470 -0.000 0.000 0.307 52 S C -0.711 173.919 174.600 0.049 0.000 1.149 52 S CA -0.508 57.735 58.200 0.072 0.000 1.207 52 S CB 1.147 64.370 63.200 0.039 0.000 1.611 52 S HN 0.608 nan 8.310 nan 0.000 0.592 53 T N -0.114 114.455 114.554 0.026 0.000 2.907 53 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 53 T C -1.272 173.429 174.700 0.002 0.000 1.043 53 T CA -0.439 61.670 62.100 0.015 0.000 1.003 53 T CB 1.210 70.085 68.868 0.011 0.000 1.084 53 T HN 1.584 nan 8.240 nan 0.000 0.483 54 K N -0.523 119.875 120.400 -0.002 0.000 5.778 54 K HA -0.166 4.154 4.320 -0.000 0.000 0.585 54 K C -2.584 174.010 176.600 -0.010 0.000 1.547 54 K CA 0.077 56.358 56.287 -0.009 0.000 1.421 54 K CB -1.715 30.774 32.500 -0.019 0.000 1.834 54 K HN 0.416 nan 8.250 nan 0.000 0.313 55 P HA -0.178 nan 4.420 nan 0.000 0.213 55 P C -0.354 176.952 177.300 0.009 0.000 1.170 55 P CA 1.124 64.219 63.100 -0.008 0.000 0.898 55 P CB 0.140 31.834 31.700 -0.011 0.000 0.787 56 E N 0.636 120.848 120.200 0.020 0.000 2.463 56 E HA 0.004 4.354 4.350 -0.000 0.000 0.248 56 E C -0.056 176.578 176.600 0.057 0.000 1.106 56 E CA 0.846 57.283 56.400 0.060 0.000 0.946 56 E CB -0.302 29.439 29.700 0.069 0.000 0.971 56 E HN 0.183 nan 8.360 nan 0.000 0.478 57 I N 4.490 125.127 120.570 0.112 0.000 2.512 57 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 57 I C 0.582 176.860 176.117 0.267 0.000 1.069 57 I CA -0.810 60.555 61.300 0.109 0.000 1.056 57 I CB 0.725 38.753 38.000 0.047 0.000 1.229 57 I HN 0.444 nan 8.210 nan 0.000 0.429 58 Y N 5.426 125.723 120.300 -0.006 0.000 3.198 58 Y HA 0.512 5.062 4.550 -0.000 0.000 0.493 58 Y C 0.587 176.485 175.900 -0.004 0.000 1.159 58 Y CA -0.595 57.502 58.100 -0.005 0.000 2.036 58 Y CB 0.487 38.945 38.460 -0.004 0.000 1.660 58 Y HN 0.225 nan 8.280 nan 0.000 0.664 59 V N -0.068 119.983 119.914 0.228 0.000 2.302 59 V HA -0.093 4.027 4.120 -0.000 0.000 0.338 59 V C -2.005 174.137 176.094 0.081 0.000 1.542 59 V CA -1.002 61.364 62.300 0.109 0.000 1.121 59 V CB 0.941 32.806 31.823 0.070 0.000 1.559 59 V HN 0.629 nan 8.190 nan 0.000 0.377 60 E N 3.294 123.530 120.200 0.059 0.000 2.683 60 E HA 0.735 5.085 4.350 -0.000 0.000 0.224 60 E C -0.702 175.914 176.600 0.027 0.000 1.046 60 E CA -0.282 56.142 56.400 0.040 0.000 0.811 60 E CB 1.554 31.279 29.700 0.042 0.000 1.296 60 E HN 1.178 nan 8.360 nan 0.000 0.421 61 V N 1.702 121.629 119.914 0.021 0.000 3.364 61 V HA -0.224 3.896 4.120 -0.000 0.000 0.428 61 V C 0.835 176.939 176.094 0.016 0.000 0.674 61 V CA 0.013 62.322 62.300 0.016 0.000 1.911 61 V CB -2.343 29.488 31.823 0.013 0.000 2.379 61 V HN 0.855 nan 8.190 nan 0.000 0.487 62 C N 2.046 121.356 119.300 0.015 0.000 2.186 62 C HA 0.674 5.134 4.460 -0.000 0.000 0.297 62 C C 2.089 177.086 174.990 0.012 0.000 2.822 62 C CA 0.322 59.349 59.018 0.015 0.000 1.799 62 C CB 0.439 28.188 27.740 0.015 0.000 2.015 62 C HN 1.587 nan 8.230 nan 0.000 0.418 63 S N -0.572 115.134 115.700 0.011 0.000 2.871 63 S HA 0.173 4.643 4.470 -0.000 0.000 0.254 63 S C 0.057 174.662 174.600 0.008 0.000 1.088 63 S CA -0.012 58.193 58.200 0.009 0.000 1.166 63 S CB -0.967 62.239 63.200 0.010 0.000 0.826 63 S HN 0.747 nan 8.310 nan 0.000 0.471 64 K N 0.170 120.575 120.400 0.008 0.000 2.954 64 K HA 0.549 4.869 4.320 -0.000 0.000 0.171 64 K C -0.822 175.782 176.600 0.005 0.000 1.079 64 K CA -0.295 55.995 56.287 0.006 0.000 0.908 64 K CB 0.101 32.605 32.500 0.005 0.000 1.142 64 K HN 0.373 nan 8.250 nan 0.000 0.613 65 C N -1.327 117.977 119.300 0.005 0.000 5.982 65 C HA 0.063 4.523 4.460 -0.000 0.000 0.234 65 C C 0.037 175.030 174.990 0.005 0.000 1.312 65 C CA 0.314 59.335 59.018 0.005 0.000 1.415 65 C CB -0.719 27.025 27.740 0.006 0.000 2.038 65 C HN 0.870 nan 8.230 nan 0.000 0.615 66 H N 0.000 119.074 119.070 0.006 0.000 2.539 66 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 66 H CA 0.000 nan 56.048 nan 0.000 1.023 66 H CB 0.000 nan 29.762 nan 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496