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 3hux_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 0.000 176.182 176.094 0.146 0.000 1.182 36 V CA 0.000 62.358 62.300 0.097 0.000 1.235 36 V CB 0.000 31.851 31.823 0.046 0.000 1.184 37 P HA 0.680 nan 4.420 nan 0.000 0.274 37 P C -0.241 177.026 177.300 -0.055 0.000 1.264 37 P CA 0.744 63.841 63.100 -0.005 0.000 0.795 37 P CB 1.151 32.811 31.700 -0.066 0.000 1.064 38 A N -0.218 122.520 122.820 -0.138 0.000 2.515 38 A HA 0.735 5.055 4.320 0.000 0.000 0.299 38 A C -1.222 176.299 177.584 -0.105 0.000 1.179 38 A CA -0.763 51.219 52.037 -0.093 0.000 0.656 38 A CB 1.279 20.241 19.000 -0.063 0.000 1.306 38 A HN 0.500 nan 8.150 nan 0.000 0.459 39 R N -0.537 119.917 120.500 -0.077 0.000 2.533 39 R HA 0.541 4.881 4.340 0.000 0.000 0.288 39 R C -1.956 174.318 176.300 -0.044 0.000 1.039 39 R CA -0.571 55.492 56.100 -0.062 0.000 0.909 39 R CB 1.736 32.007 30.300 -0.048 0.000 1.195 39 R HN 0.414 nan 8.270 nan 0.000 0.438 40 I N 4.363 124.915 120.570 -0.029 0.000 2.310 40 I HA 0.196 4.366 4.170 0.000 0.000 0.287 40 I C -0.280 175.848 176.117 0.018 0.000 1.073 40 I CA -0.341 60.954 61.300 -0.007 0.000 1.216 40 I CB 0.966 38.962 38.000 -0.007 0.000 1.415 40 I HN 0.480 nan 8.210 nan 0.000 0.480 41 I N 6.211 126.811 120.570 0.049 0.000 2.241 41 I HA 0.150 4.320 4.170 0.000 0.000 0.294 41 I C 1.006 177.187 176.117 0.107 0.000 1.145 41 I CA -0.117 61.236 61.300 0.088 0.000 1.261 41 I CB -0.374 37.719 38.000 0.155 0.000 1.475 41 I HN 0.598 nan 8.210 nan 0.000 0.533 42 C N 3.437 122.773 119.300 0.060 0.000 8.952 42 C HA 0.397 4.857 4.460 0.000 0.000 0.252 42 C C 1.950 176.961 174.990 0.034 0.000 1.485 42 C CA 0.921 59.968 59.018 0.048 0.000 2.041 42 C CB -0.923 26.833 27.740 0.027 0.000 1.633 42 C HN 0.871 nan 8.230 nan 0.000 0.172 43 G N -1.711 107.098 108.800 0.015 0.000 4.195 43 G HA2 0.006 3.966 3.960 0.000 0.000 0.150 43 G HA3 0.006 3.966 3.960 0.000 0.000 0.150 43 G C 0.521 175.421 174.900 -0.000 0.000 1.058 43 G CA 0.639 45.738 45.100 -0.001 0.000 0.859 43 G HN 0.826 nan 8.290 nan 0.000 0.547 44 C N 2.190 121.493 119.300 0.004 0.000 2.389 44 C HA 0.634 5.094 4.460 0.000 0.000 0.416 44 C C 1.964 176.957 174.990 0.004 0.000 1.304 44 C CA -0.659 58.360 59.018 0.003 0.000 1.675 44 C CB -1.827 25.916 27.740 0.004 0.000 1.989 44 C HN 1.338 nan 8.230 nan 0.000 0.591 45 G N 1.249 110.052 108.800 0.004 0.000 2.581 45 G HA2 -0.360 3.600 3.960 0.000 0.000 0.291 45 G HA3 -0.360 3.600 3.960 0.000 0.000 0.291 45 G C 0.055 174.959 174.900 0.006 0.000 1.277 45 G CA 0.593 45.695 45.100 0.005 0.000 0.959 45 G HN 1.797 nan 8.290 nan 0.000 0.554 46 N N -2.130 116.572 118.700 0.004 0.000 2.402 46 N HA -0.038 4.702 4.740 0.000 0.000 0.292 46 N C -0.399 175.113 175.510 0.004 0.000 1.488 46 N CA 0.223 53.275 53.050 0.003 0.000 0.667 46 N CB -0.637 37.852 38.487 0.003 0.000 0.954 46 N HN 1.064 nan 8.380 nan 0.000 0.478 47 V N 5.291 125.205 119.914 -0.001 0.000 2.630 47 V HA 0.626 4.746 4.120 0.000 0.000 0.305 47 V C 0.652 176.737 176.094 -0.015 0.000 1.046 47 V CA -0.525 61.773 62.300 -0.004 0.000 0.934 47 V CB 1.794 33.613 31.823 -0.006 0.000 1.003 47 V HN 0.418 nan 8.190 nan 0.000 0.451 48 I N 2.446 123.002 120.570 -0.023 0.000 2.411 48 I HA 0.450 4.620 4.170 0.000 0.000 0.284 48 I C -0.557 175.519 176.117 -0.069 0.000 1.012 48 I CA -0.577 60.701 61.300 -0.038 0.000 1.119 48 I CB 1.773 39.757 38.000 -0.027 0.000 1.261 48 I HN 0.520 nan 8.210 nan 0.000 0.448 49 E N 5.352 125.497 120.200 -0.093 0.000 2.044 49 E HA 0.432 4.782 4.350 0.000 0.000 0.282 49 E C -0.060 176.385 176.600 -0.257 0.000 1.031 49 E CA -0.086 56.222 56.400 -0.153 0.000 0.824 49 E CB 0.863 30.485 29.700 -0.130 0.000 1.076 49 E HN 0.789 nan 8.360 nan 0.000 0.395 50 T N 0.801 115.143 114.554 -0.352 0.000 2.597 50 T HA 0.525 4.875 4.350 0.000 0.000 0.247 50 T C -1.097 173.117 174.700 -0.810 0.000 0.894 50 T CA -0.597 61.157 62.100 -0.577 0.000 1.250 50 T CB 0.303 69.076 68.868 -0.158 0.000 1.600 50 T HN 0.221 nan 8.240 nan 0.000 0.456 51 Y N -0.129 120.166 120.300 -0.008 0.000 2.588 51 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 51 Y C 0.657 176.551 175.900 -0.011 0.000 1.065 51 Y CA -0.172 57.922 58.100 -0.009 0.000 1.038 51 Y CB 2.002 40.457 38.460 -0.008 0.000 1.297 51 Y HN 1.276 nan 8.280 nan 0.000 0.467 52 S N -0.801 114.992 115.700 0.155 0.000 4.987 52 S HA 0.333 4.803 4.470 0.000 0.000 0.221 52 S C -0.963 173.665 174.600 0.047 0.000 1.194 52 S CA -0.289 57.958 58.200 0.078 0.000 1.457 52 S CB 0.109 63.338 63.200 0.048 0.000 1.616 52 S HN 1.228 nan 8.310 nan 0.000 0.359 53 T N 0.883 115.449 114.554 0.020 0.000 2.921 53 T HA 0.725 5.075 4.350 0.000 0.000 0.297 53 T C -1.164 173.528 174.700 -0.014 0.000 1.013 53 T CA -0.111 61.992 62.100 0.005 0.000 0.990 53 T CB 1.395 70.264 68.868 0.002 0.000 1.023 53 T HN 1.795 nan 8.240 nan 0.000 0.447 54 K N -0.024 120.363 120.400 -0.021 0.000 6.228 54 K HA -0.097 4.223 4.320 0.000 0.000 0.581 54 K C -2.723 173.841 176.600 -0.061 0.000 1.437 54 K CA -0.213 56.049 56.287 -0.043 0.000 1.549 54 K CB -2.052 30.416 32.500 -0.054 0.000 1.807 54 K HN 0.469 nan 8.250 nan 0.000 0.358 55 P HA -0.048 nan 4.420 nan 0.000 0.279 55 P C -0.521 176.722 177.300 -0.095 0.000 1.451 55 P CA 0.550 63.610 63.100 -0.067 0.000 0.783 55 P CB 0.199 31.868 31.700 -0.052 0.000 1.490 56 E N 0.892 121.010 120.200 -0.137 0.000 3.312 56 E HA 0.183 4.533 4.350 0.000 0.000 0.215 56 E C -0.628 175.757 176.600 -0.358 0.000 1.160 56 E CA -0.398 55.858 56.400 -0.239 0.000 1.267 56 E CB 0.095 29.652 29.700 -0.237 0.000 1.361 56 E HN 0.108 nan 8.360 nan 0.000 0.433 57 I N 2.046 122.469 120.570 -0.245 0.000 2.330 57 I HA 0.158 4.328 4.170 0.000 0.000 0.289 57 I C -0.012 176.059 176.117 -0.076 0.000 1.001 57 I CA -0.717 60.468 61.300 -0.191 0.000 1.193 57 I CB 0.775 38.727 38.000 -0.079 0.000 1.345 57 I HN 0.218 nan 8.210 nan 0.000 0.461 58 Y N 5.507 125.804 120.300 -0.005 0.000 2.832 58 Y HA 0.198 4.748 4.550 0.000 0.000 0.372 58 Y C 0.884 176.781 175.900 -0.004 0.000 1.238 58 Y CA -0.773 57.324 58.100 -0.005 0.000 1.713 58 Y CB 0.516 38.974 38.460 -0.004 0.000 1.809 58 Y HN 0.200 nan 8.280 nan 0.000 0.472 59 V N 2.159 122.149 119.914 0.126 0.000 2.399 59 V HA -0.130 3.990 4.120 0.000 0.000 0.245 59 V C 0.484 176.617 176.094 0.064 0.000 1.089 59 V CA 0.512 62.856 62.300 0.073 0.000 1.196 59 V CB -0.642 31.206 31.823 0.042 0.000 1.221 59 V HN 0.554 nan 8.190 nan 0.000 0.482 60 E N 3.762 123.999 120.200 0.063 0.000 1.896 60 E HA 0.316 4.666 4.350 0.000 0.000 0.276 60 E C -0.377 176.237 176.600 0.023 0.000 1.171 60 E CA 0.337 56.758 56.400 0.034 0.000 1.118 60 E CB -0.098 29.617 29.700 0.025 0.000 1.077 60 E HN 0.495 nan 8.360 nan 0.000 0.452 61 V N 2.007 121.934 119.914 0.021 0.000 2.862 61 V HA -0.197 3.923 4.120 0.000 0.000 0.415 61 V C 0.663 176.767 176.094 0.016 0.000 0.682 61 V CA -0.076 62.233 62.300 0.015 0.000 1.942 61 V CB -2.017 29.813 31.823 0.011 0.000 2.448 61 V HN 0.810 nan 8.190 nan 0.000 0.482 62 C N 2.373 121.682 119.300 0.014 0.000 1.329 62 C HA 0.782 5.242 4.460 0.000 0.000 0.185 62 C C 1.687 176.682 174.990 0.009 0.000 3.053 62 C CA 0.466 59.492 59.018 0.012 0.000 1.815 62 C CB 0.669 28.416 27.740 0.011 0.000 2.205 62 C HN 1.794 nan 8.230 nan 0.000 0.253 63 S N 0.642 116.347 115.700 0.007 0.000 3.170 63 S HA 0.488 4.958 4.470 0.000 0.000 0.257 63 S C -0.345 174.258 174.600 0.005 0.000 1.284 63 S CA -0.355 57.849 58.200 0.006 0.000 0.973 63 S CB -0.484 62.719 63.200 0.006 0.000 1.330 63 S HN 0.686 nan 8.310 nan 0.000 0.493 64 K N 1.469 121.872 120.400 0.005 0.000 3.209 64 K HA 0.390 4.710 4.320 0.000 0.000 0.202 64 K C -0.456 176.146 176.600 0.003 0.000 1.109 64 K CA -0.248 56.041 56.287 0.004 0.000 0.968 64 K CB -0.043 32.459 32.500 0.004 0.000 0.732 64 K HN 0.622 nan 8.250 nan 0.000 0.450 65 C N -1.970 117.332 119.300 0.003 0.000 4.638 65 C HA 0.273 4.733 4.460 0.000 0.000 0.525 65 C C 0.534 175.526 174.990 0.003 0.000 1.131 65 C CA 0.810 59.830 59.018 0.003 0.000 2.519 65 C CB 0.471 28.213 27.740 0.003 0.000 3.429 65 C HN 0.760 nan 8.230 nan 0.000 0.430 66 H N 0.000 119.072 119.070 0.004 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