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 1ckw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGTIKENII GVSYDEYRYR SVIKA 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 P HA 0.110 4.531 4.420 0.002 0.000 0.245 2 P C -0.505 176.797 177.300 0.003 0.000 1.212 2 P CA 1.104 64.205 63.100 0.002 0.000 0.774 2 P CB -0.163 31.538 31.700 0.002 0.000 0.999 3 G N -1.747 107.056 108.800 0.004 0.000 5.580 3 G HA2 -0.014 3.949 3.960 0.004 0.000 0.197 3 G HA3 -0.014 3.949 3.960 0.004 0.000 0.197 3 G C -1.176 173.727 174.900 0.005 0.000 0.741 3 G CA 0.332 45.435 45.100 0.004 0.000 0.692 3 G HN -0.202 8.003 8.290 0.004 0.087 0.300 4 T N 0.608 115.166 114.554 0.006 0.000 3.967 4 T HA 0.259 4.614 4.350 0.009 0.000 0.262 4 T C -0.243 174.462 174.700 0.009 0.000 0.966 4 T CA 0.165 62.269 62.100 0.008 0.000 1.169 4 T CB 0.428 69.300 68.868 0.006 0.000 1.038 4 T HN -0.519 7.724 8.240 0.005 0.000 0.541 5 I N 0.775 121.350 120.570 0.009 0.000 2.731 5 I HA -0.023 4.152 4.170 0.009 0.000 0.260 5 I C 0.982 177.107 176.117 0.013 0.000 1.138 5 I CA 1.322 62.627 61.300 0.009 0.000 1.461 5 I CB 0.507 38.512 38.000 0.007 0.000 1.128 5 I HN -0.312 7.903 8.210 0.008 0.000 0.438 6 K N 0.303 120.711 120.400 0.014 0.000 2.128 6 K HA -0.091 4.239 4.320 0.017 0.000 0.202 6 K C 1.537 178.151 176.600 0.024 0.000 1.050 6 K CA 2.526 58.823 56.287 0.017 0.000 0.966 6 K CB -0.188 32.321 32.500 0.015 0.000 0.759 6 K HN -0.188 8.069 8.250 0.012 0.000 0.454 7 E N -0.773 119.441 120.200 0.022 0.000 2.331 7 E HA -0.208 4.162 4.350 0.033 0.000 0.199 7 E C 1.329 177.947 176.600 0.031 0.000 1.008 7 E CA 2.258 58.674 56.400 0.027 0.000 0.843 7 E CB -0.798 28.914 29.700 0.019 0.000 0.761 7 E HN 0.362 8.732 8.360 0.017 0.000 0.507 8 N N -3.861 114.854 118.700 0.026 0.000 2.305 8 N HA -0.163 4.592 4.740 0.025 0.000 0.179 8 N C 1.455 176.987 175.510 0.037 0.000 1.019 8 N CA 2.373 55.439 53.050 0.026 0.000 0.869 8 N CB 0.322 38.819 38.487 0.017 0.000 1.000 8 N HN -0.273 8.056 8.380 0.022 0.064 0.431 9 I N 0.685 121.277 120.570 0.036 0.000 2.226 9 I HA -0.415 3.778 4.170 0.038 0.000 0.245 9 I C 1.527 177.685 176.117 0.069 0.000 1.100 9 I CA 1.549 62.874 61.300 0.042 0.000 1.374 9 I CB -1.276 36.742 38.000 0.030 0.000 1.057 9 I HN -0.881 7.271 8.210 0.029 0.076 0.413 10 I N -1.226 119.391 120.570 0.077 0.000 2.300 10 I HA -0.521 3.718 4.170 0.114 0.000 0.252 10 I C 2.195 178.436 176.117 0.207 0.000 1.119 10 I CA 4.254 65.632 61.300 0.130 0.000 1.384 10 I CB -0.720 37.353 38.000 0.122 0.000 1.062 10 I HN -0.071 8.169 8.210 0.060 0.005 0.426 11 G N -1.666 107.218 108.800 0.139 0.000 2.492 11 G HA2 -0.109 3.959 3.960 0.181 0.000 0.214 11 G HA3 -0.109 3.897 3.960 0.077 0.000 0.214 11 G C 1.019 176.000 174.900 0.135 0.000 1.147 11 G CA 1.534 46.716 45.100 0.136 0.000 0.809 11 G HN -0.489 7.713 8.290 0.094 0.145 0.533 12 V N 2.221 122.191 119.914 0.093 0.000 2.453 12 V HA -0.350 3.795 4.120 0.041 0.000 0.247 12 V C 1.495 177.645 176.094 0.094 0.000 1.048 12 V CA 2.631 64.969 62.300 0.064 0.000 1.049 12 V CB -0.399 31.446 31.823 0.036 0.000 0.672 12 V HN -0.479 7.657 8.190 0.080 0.103 0.457 13 S N 0.698 116.468 115.700 0.116 0.000 2.377 13 S HA -0.216 4.315 4.470 0.102 0.000 0.223 13 S C 1.721 176.450 174.600 0.215 0.000 1.030 13 S CA 3.261 61.532 58.200 0.119 0.000 0.970 13 S CB 0.060 63.295 63.200 0.059 0.000 0.830 13 S HN 0.577 8.846 8.310 0.111 0.108 0.473 14 Y N 0.407 120.809 120.300 0.170 0.000 2.348 14 Y HA -0.391 4.398 4.550 0.399 0.000 0.285 14 Y C 1.255 177.347 175.900 0.320 0.000 1.173 14 Y CA 3.483 61.757 58.100 0.290 0.000 1.263 14 Y CB -0.136 38.429 38.460 0.175 0.000 0.974 14 Y HN -0.547 7.923 8.280 0.318 0.000 0.547 15 D N -2.006 118.602 120.400 0.347 0.000 2.320 15 D HA -0.185 4.660 4.640 0.343 0.000 0.228 15 D C 1.653 178.087 176.300 0.223 0.000 0.978 15 D CA 2.393 56.545 54.000 0.253 0.000 0.905 15 D CB 0.316 41.143 40.800 0.045 0.000 1.051 15 D HN -0.793 7.584 8.370 0.277 0.159 0.471 16 E N 0.165 120.444 120.200 0.131 0.000 2.147 16 E HA -0.472 3.937 4.350 0.098 0.000 0.199 16 E C 2.256 178.951 176.600 0.158 0.000 1.005 16 E CA 3.159 59.632 56.400 0.120 0.000 0.810 16 E CB 0.094 29.844 29.700 0.084 0.000 0.736 16 E HN -0.666 7.756 8.360 0.104 0.000 0.460 17 Y N -1.981 118.373 120.300 0.090 0.000 2.109 17 Y HA -0.325 4.242 4.550 0.029 0.000 0.285 17 Y C 2.330 178.275 175.900 0.076 0.000 1.131 17 Y CA 2.736 60.862 58.100 0.044 0.000 1.121 17 Y CB -0.210 38.228 38.460 -0.036 0.000 0.987 17 Y HN 0.123 8.572 8.280 0.299 0.010 0.495 18 R N -0.835 118.942 120.500 -1.204 0.000 2.357 18 R HA -0.268 3.276 4.340 -1.327 0.000 0.202 18 R C 0.846 176.880 176.300 -0.442 0.000 1.047 18 R CA 2.153 57.626 56.100 -1.046 0.000 1.034 18 R CB -0.200 29.709 30.300 -0.652 0.000 0.875 18 R HN -0.609 7.204 8.270 -0.761 0.000 0.473 19 Y N -3.400 116.748 120.300 -0.253 0.000 2.453 19 Y HA 0.130 4.611 4.550 -0.115 0.000 0.247 19 Y C 0.321 176.174 175.900 -0.078 0.000 1.124 19 Y CA 0.516 58.543 58.100 -0.121 0.000 1.243 19 Y CB 0.758 39.176 38.460 -0.070 0.000 1.213 19 Y HN -0.164 7.973 8.280 0.018 0.153 0.523 20 R N 1.927 122.457 120.500 0.051 0.000 2.073 20 R HA -0.219 4.163 4.340 0.071 0.000 0.234 20 R C 0.654 176.963 176.300 0.016 0.000 1.134 20 R CA 3.001 59.131 56.100 0.051 0.000 0.952 20 R CB -0.134 30.207 30.300 0.068 0.000 0.850 20 R HN -0.261 7.872 8.270 0.007 0.141 0.433 21 S N -3.083 112.604 115.700 -0.022 0.000 2.558 21 S HA 0.167 4.630 4.470 -0.011 0.000 0.238 21 S C -1.068 173.494 174.600 -0.063 0.000 1.183 21 S CA -0.302 57.883 58.200 -0.025 0.000 1.185 21 S CB -0.072 63.124 63.200 -0.006 0.000 1.003 21 S HN -0.129 8.150 8.310 -0.051 0.000 0.478 22 V N 0.911 120.768 119.914 -0.096 0.000 3.193 22 V HA 0.210 4.265 4.120 -0.109 0.000 0.237 22 V C -0.067 175.954 176.094 -0.121 0.000 1.447 22 V CA 0.113 62.328 62.300 -0.141 0.000 1.227 22 V CB 1.462 33.130 31.823 -0.258 0.000 1.040 22 V HN -0.420 7.723 8.190 -0.079 0.000 0.458 23 I N -0.357 120.157 120.570 -0.094 0.000 2.179 23 I HA -0.332 3.804 4.170 -0.057 0.000 0.242 23 I C 0.410 176.516 176.117 -0.017 0.000 1.088 23 I CA 2.473 63.753 61.300 -0.033 0.000 1.357 23 I CB 0.089 38.123 38.000 0.057 0.000 1.051 23 I HN -0.637 7.522 8.210 -0.085 0.000 0.409 24 K N 1.555 121.949 120.400 -0.011 0.000 2.161 24 K HA -0.259 4.062 4.320 0.000 0.000 0.260 24 K C -0.871 175.720 176.600 -0.015 0.000 1.158 24 K CA 0.214 56.496 56.287 -0.007 0.000 1.172 24 K CB -1.058 31.440 32.500 -0.004 0.000 0.917 24 K HN -0.280 7.965 8.250 -0.009 0.000 0.410 25 A N 0.000 122.812 122.820 -0.013 0.000 0.000 25 A HA 0.000 4.307 4.320 -0.022 0.000 0.000 25 A CA 0.000 52.027 52.037 -0.017 0.000 0.000 25 A CB 0.000 18.990 19.000 -0.017 0.000 0.000 25 A HN 0.000 8.145 8.150 -0.008 0.000 0.000