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 1hnz_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.809 174.900 -0.152 0.000 0.946 2 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 3 K N -0.346 119.926 120.400 -0.213 0.000 2.242 3 K HA -0.159 4.161 4.320 0.000 0.000 0.206 3 K C 2.319 178.662 176.600 -0.428 0.000 1.045 3 K CA 1.852 57.935 56.287 -0.338 0.000 0.930 3 K CB -0.281 31.816 32.500 -0.672 0.000 0.726 3 K HN 0.474 nan 8.250 nan 0.000 0.462 4 G N 0.850 109.416 108.800 -0.389 0.000 2.464 4 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 4 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 4 G C 0.362 175.167 174.900 -0.158 0.000 1.138 4 G CA -0.057 44.852 45.100 -0.318 0.000 0.793 4 G HN 0.204 nan 8.290 nan 0.000 0.539 5 D N 1.187 121.510 120.400 -0.128 0.000 2.346 5 D HA 0.018 4.658 4.640 0.000 0.000 0.267 5 D C 1.672 177.921 176.300 -0.084 0.000 1.320 5 D CA -0.377 53.560 54.000 -0.105 0.000 0.951 5 D CB 0.366 41.097 40.800 -0.114 0.000 1.079 5 D HN 0.437 nan 8.370 nan 0.000 0.509 6 R N 2.866 123.329 120.500 -0.061 0.000 2.346 6 R HA -0.038 4.302 4.340 0.000 0.000 0.208 6 R C 0.536 176.782 176.300 -0.091 0.000 1.052 6 R CA 0.313 56.397 56.100 -0.028 0.000 1.116 6 R CB -0.199 30.109 30.300 0.013 0.000 1.003 6 R HN 0.244 nan 8.270 nan 0.000 0.482 7 R N -0.299 120.069 120.500 -0.222 0.000 2.647 7 R HA 0.201 4.541 4.340 0.000 0.000 0.295 7 R C -1.361 174.463 176.300 -0.794 0.000 1.267 7 R CA -0.360 55.420 56.100 -0.534 0.000 1.386 7 R CB 0.578 30.491 30.300 -0.646 0.000 1.309 7 R HN 0.231 nan 8.270 nan 0.000 0.692 8 T N -3.139 111.253 114.554 -0.270 0.000 2.786 8 T HA 0.290 4.640 4.350 0.000 0.000 0.316 8 T C 0.438 175.169 174.700 0.052 0.000 1.503 8 T CA -1.036 61.027 62.100 -0.062 0.000 1.019 8 T CB 1.851 70.673 68.868 -0.076 0.000 1.415 8 T HN 0.102 nan 8.240 nan 0.000 0.496 9 R N 1.016 121.573 120.500 0.095 0.000 2.248 9 R HA -0.203 4.137 4.340 0.000 0.000 0.236 9 R C 2.387 178.714 176.300 0.045 0.000 1.111 9 R CA 2.661 58.805 56.100 0.073 0.000 0.894 9 R CB -0.865 29.471 30.300 0.060 0.000 0.905 9 R HN 0.784 nan 8.270 nan 0.000 0.426 10 R N -1.237 119.285 120.500 0.037 0.000 2.105 10 R HA -0.063 4.277 4.340 0.000 0.000 0.239 10 R C 2.325 178.674 176.300 0.082 0.000 1.135 10 R CA 1.299 57.429 56.100 0.050 0.000 0.967 10 R CB -0.671 29.647 30.300 0.030 0.000 0.861 10 R HN 0.566 nan 8.270 nan 0.000 0.442 11 G N 1.448 110.275 108.800 0.045 0.000 2.491 11 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 11 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 11 G C 1.255 176.222 174.900 0.112 0.000 1.180 11 G CA 0.939 46.079 45.100 0.067 0.000 0.774 11 G HN 0.151 nan 8.290 nan 0.000 0.562 12 K N 0.449 120.881 120.400 0.054 0.000 2.009 12 K HA 0.036 4.356 4.320 0.000 0.000 0.210 12 K C 2.451 179.028 176.600 -0.039 0.000 1.049 12 K CA 0.861 57.155 56.287 0.011 0.000 0.929 12 K CB -0.643 31.856 32.500 -0.003 0.000 0.714 12 K HN 0.437 nan 8.250 nan 0.000 0.440 13 I N -1.060 119.489 120.570 -0.036 0.000 2.087 13 I HA -0.330 3.840 4.170 0.000 0.000 0.240 13 I C 2.141 178.247 176.117 -0.019 0.000 1.054 13 I CA 1.680 62.941 61.300 -0.065 0.000 1.311 13 I CB -0.466 37.531 38.000 -0.006 0.000 1.024 13 I HN 0.303 nan 8.210 nan 0.000 0.402 14 W N 2.099 123.357 121.300 -0.070 0.000 2.318 14 W HA -0.211 4.449 4.660 -0.000 0.000 0.313 14 W C 2.443 178.931 176.519 -0.051 0.000 1.221 14 W CA 1.544 58.858 57.345 -0.052 0.000 1.266 14 W CB -0.187 29.248 29.460 -0.042 0.000 1.150 14 W HN -0.078 nan 8.180 nan 0.000 0.496 15 R N 0.041 120.568 120.500 0.044 0.000 2.346 15 R HA 0.125 4.465 4.340 0.000 0.000 0.225 15 R C 1.211 177.419 176.300 -0.154 0.000 0.987 15 R CA 0.542 56.583 56.100 -0.097 0.000 1.106 15 R CB -0.838 29.516 30.300 0.090 0.000 1.090 15 R HN 0.242 nan 8.270 nan 0.000 0.502 16 G N 2.167 110.852 108.800 -0.191 0.000 2.395 16 G HA2 -0.328 3.632 3.960 0.000 0.000 0.300 16 G HA3 -0.328 3.632 3.960 0.000 0.000 0.300 16 G C 0.155 174.959 174.900 -0.161 0.000 0.998 16 G CA 1.072 46.060 45.100 -0.188 0.000 1.046 16 G HN 0.469 nan 8.290 nan 0.000 0.513 17 T N -3.055 111.384 114.554 -0.192 0.000 2.831 17 T HA 0.784 5.134 4.350 0.000 0.000 0.287 17 T C -0.708 173.825 174.700 -0.278 0.000 1.070 17 T CA -1.124 60.908 62.100 -0.112 0.000 1.010 17 T CB 2.218 71.090 68.868 0.006 0.000 1.264 17 T HN 0.442 nan 8.240 nan 0.000 0.532 18 Y N -1.332 118.990 120.300 0.037 0.000 2.512 18 Y HA 0.766 5.316 4.550 0.000 0.000 0.348 18 Y C 0.703 176.634 175.900 0.052 0.000 0.990 18 Y CA -0.318 57.807 58.100 0.043 0.000 1.033 18 Y CB 2.669 41.145 38.460 0.026 0.000 1.259 18 Y HN 1.282 nan 8.280 nan 0.000 0.461 19 G N 0.851 109.784 108.800 0.222 0.000 2.588 19 G HA2 0.148 4.108 3.960 0.000 0.000 0.281 19 G HA3 0.148 4.108 3.960 0.000 0.000 0.281 19 G C -0.206 174.755 174.900 0.103 0.000 1.223 19 G CA -0.674 44.519 45.100 0.155 0.000 0.871 19 G HN 0.507 nan 8.290 nan 0.000 0.492 20 K N -1.045 119.382 120.400 0.046 0.000 2.057 20 K HA -0.013 4.307 4.320 0.000 0.000 0.207 20 K C 1.881 178.360 176.600 -0.201 0.000 1.049 20 K CA 1.651 57.861 56.287 -0.128 0.000 0.931 20 K CB -0.293 32.036 32.500 -0.285 0.000 0.714 20 K HN 0.455 nan 8.250 nan 0.000 0.440 21 Y N -0.039 120.286 120.300 0.041 0.000 2.561 21 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 21 Y C 0.766 176.690 175.900 0.041 0.000 1.141 21 Y CA 0.444 58.565 58.100 0.035 0.000 1.303 21 Y CB 0.372 38.848 38.460 0.026 0.000 1.015 21 Y HN -0.055 nan 8.280 nan 0.000 0.547 22 R N 0.651 121.249 120.500 0.163 0.000 2.985 22 R HA 0.263 4.603 4.340 0.000 0.000 0.259 22 R C -3.341 173.087 176.300 0.214 0.000 1.815 22 R CA -1.740 54.446 56.100 0.143 0.000 1.278 22 R CB 0.872 31.216 30.300 0.074 0.000 1.403 22 R HN -0.076 nan 8.270 nan 0.000 0.534 23 P HA 0.157 nan 4.420 nan 0.000 0.274 23 P C 0.241 177.649 177.300 0.179 0.000 1.260 23 P CA -0.494 62.687 63.100 0.134 0.000 0.793 23 P CB 0.751 32.484 31.700 0.055 0.000 1.048 24 R N 0.282 120.788 120.500 0.010 0.000 2.161 24 R HA 0.200 4.540 4.340 0.000 0.000 0.213 24 R C 0.372 176.644 176.300 -0.048 0.000 1.055 24 R CA 0.986 56.994 56.100 -0.152 0.000 0.996 24 R CB -0.440 29.703 30.300 -0.261 0.000 0.901 24 R HN 0.551 nan 8.270 nan 0.000 0.456 25 K N 0.000 120.393 120.400 -0.012 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 25 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543