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 2kux_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTPcGEScVY IPcISGVIGc ScTDKVcYLN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.027 3.960 0.111 0.000 0.244 1 G C 0.000 175.004 174.900 0.174 0.000 0.946 1 G CA 0.000 45.209 45.100 0.182 0.000 0.502 2 T N 3.297 117.887 114.554 0.060 0.000 2.738 2 T HA 0.453 4.755 4.350 -0.080 0.000 0.298 2 T C -2.436 172.152 174.700 -0.188 0.000 0.962 2 T CA -2.657 59.407 62.100 -0.059 0.000 0.972 2 T CB 0.466 69.312 68.868 -0.037 0.000 0.928 2 T HN -0.357 7.827 8.240 0.063 0.095 0.474 3 P HA -0.208 3.868 4.420 -0.810 -0.142 0.260 3 P C -0.319 176.828 177.300 -0.254 0.000 1.172 3 P CA 0.479 63.199 63.100 -0.634 0.000 0.760 3 P CB 0.022 31.276 31.700 -0.743 0.000 0.773 4 c N 4.318 122.829 118.600 -0.148 0.000 2.524 4 c HA 0.117 4.647 4.570 -0.067 0.000 0.301 4 c C 1.318 175.374 174.090 -0.058 0.000 1.296 4 c CA -0.558 55.730 56.329 -0.069 0.000 1.683 4 c CB -1.269 41.228 42.510 -0.020 0.000 1.764 4 c HN 0.396 8.547 8.230 -0.131 0.000 0.597 5 G N 0.275 109.024 108.800 -0.084 0.000 2.283 5 G HA2 -0.454 3.468 3.960 -0.063 0.000 0.280 5 G HA3 -0.454 3.478 3.960 -0.047 0.000 0.280 5 G C -1.265 173.622 174.900 -0.023 0.000 1.029 5 G CA 0.510 45.578 45.100 -0.054 0.000 0.840 5 G HN 0.228 8.329 8.290 -0.139 0.107 0.505 6 E N -1.084 119.112 120.200 -0.008 0.000 2.340 6 E HA 0.337 4.696 4.350 0.015 0.000 0.273 6 E C -2.156 174.471 176.600 0.047 0.000 0.891 6 E CA -1.837 54.574 56.400 0.018 0.000 0.757 6 E CB 3.083 32.795 29.700 0.019 0.000 1.231 6 E HN -0.474 7.853 8.360 -0.018 0.022 0.439 7 S N 1.749 117.482 115.700 0.056 0.000 2.569 7 S HA 0.212 4.776 4.470 0.091 -0.040 0.280 7 S C -0.589 174.059 174.600 0.081 0.000 1.111 7 S CA -1.392 56.856 58.200 0.079 0.000 0.887 7 S CB 3.069 66.321 63.200 0.086 0.000 1.095 7 S HN 0.020 8.358 8.310 0.047 0.000 0.476 8 c N 1.036 119.683 118.600 0.079 0.000 2.395 8 c HA 0.654 5.595 4.570 0.076 -0.326 0.315 8 c C 0.999 175.131 174.090 0.070 0.000 1.399 8 c CA -2.069 54.302 56.329 0.069 0.000 1.788 8 c CB -1.306 41.233 42.510 0.047 0.000 2.564 8 c HN 0.320 8.480 8.230 0.078 0.116 0.552 9 V N 1.510 121.493 119.914 0.116 0.000 2.379 9 V HA -0.239 3.895 4.120 0.023 0.000 0.245 9 V C 0.751 176.860 176.094 0.024 0.000 1.044 9 V CA 2.770 65.130 62.300 0.100 0.000 1.036 9 V CB -0.374 31.582 31.823 0.221 0.000 0.664 9 V HN 0.393 8.585 8.190 0.139 0.082 0.453 10 Y N -2.719 117.587 120.300 0.010 0.000 2.673 10 Y HA -0.024 4.530 4.550 0.007 0.000 0.278 10 Y C 0.318 176.222 175.900 0.007 0.000 1.127 10 Y CA 0.486 58.591 58.100 0.008 0.000 1.261 10 Y CB 1.166 39.630 38.460 0.007 0.000 1.412 10 Y HN 0.003 8.496 8.280 0.355 0.000 0.496 11 I N -4.901 115.778 120.570 0.181 0.000 2.740 11 I HA 0.652 4.870 4.170 0.081 0.000 0.303 11 I C -2.823 173.336 176.117 0.070 0.000 1.044 11 I CA -3.400 57.959 61.300 0.098 0.000 1.064 11 I CB 1.623 39.671 38.000 0.079 0.000 1.249 11 I HN -0.614 7.722 8.210 0.210 0.000 0.433 12 P HA 0.098 4.541 4.420 0.038 0.000 0.272 12 P C -0.741 176.581 177.300 0.037 0.000 1.223 12 P CA -0.401 62.721 63.100 0.037 0.000 0.784 12 P CB 0.612 32.328 31.700 0.027 0.000 0.923 13 c N 0.320 118.942 118.600 0.036 0.000 2.648 13 c HA -0.098 4.493 4.570 0.035 0.000 0.415 13 c C 1.147 175.253 174.090 0.026 0.000 1.366 13 c CA 0.677 57.026 56.329 0.034 0.000 1.756 13 c CB -1.466 41.067 42.510 0.038 0.000 2.549 13 c HN 0.341 8.592 8.230 0.036 0.000 0.597 14 I N 5.047 125.630 120.570 0.022 0.000 2.628 14 I HA -0.046 4.134 4.170 0.016 0.000 0.255 14 I C 1.220 177.345 176.117 0.014 0.000 1.119 14 I CA 2.315 63.625 61.300 0.016 0.000 1.448 14 I CB 0.495 38.503 38.000 0.013 0.000 1.133 14 I HN 0.065 8.554 8.210 0.022 -0.265 0.438 15 S N 1.156 116.865 115.700 0.014 0.000 2.453 15 S HA -0.154 4.321 4.470 0.009 0.000 0.231 15 S C 2.145 176.755 174.600 0.015 0.000 1.005 15 S CA 3.498 61.705 58.200 0.011 0.000 0.949 15 S CB -0.441 62.764 63.200 0.008 0.000 0.774 15 S HN 0.312 9.178 8.310 0.015 -0.547 0.510 16 G N 1.130 109.943 108.800 0.022 0.000 2.516 16 G HA2 -0.231 3.747 3.960 0.031 0.000 0.221 16 G HA3 -0.231 3.748 3.960 0.031 0.000 0.221 16 G C 0.886 175.799 174.900 0.022 0.000 1.107 16 G CA 1.858 46.975 45.100 0.027 0.000 0.747 16 G HN 0.018 8.479 8.290 0.023 -0.157 0.567 17 V N -1.108 118.816 119.914 0.017 0.000 2.867 17 V HA -0.287 3.842 4.120 0.015 0.000 0.260 17 V C 0.639 176.741 176.094 0.013 0.000 1.099 17 V CA 2.177 64.486 62.300 0.014 0.000 1.122 17 V CB -0.821 31.008 31.823 0.011 0.000 0.708 17 V HN -0.844 7.295 8.190 0.016 0.061 0.490 18 I N -7.112 113.466 120.570 0.014 0.000 3.444 18 I HA -0.011 4.165 4.170 0.010 0.000 0.287 18 I C 0.460 176.586 176.117 0.015 0.000 1.302 18 I CA 0.497 61.804 61.300 0.012 0.000 1.368 18 I CB -0.248 37.758 38.000 0.010 0.000 1.048 18 I HN -0.174 7.884 8.210 0.014 0.161 0.487 19 G N -1.249 107.563 108.800 0.019 0.000 2.551 19 G HA2 -0.231 3.741 3.960 0.020 0.000 0.186 19 G HA3 -0.231 3.742 3.960 0.022 0.000 0.186 19 G C -0.976 173.944 174.900 0.033 0.000 1.002 19 G CA -0.214 44.900 45.100 0.023 0.000 0.723 19 G HN -0.025 8.087 8.290 0.020 0.190 0.481 20 c N 3.854 122.477 118.600 0.037 0.000 2.592 20 c HA 0.133 4.899 4.570 0.072 -0.153 0.408 20 c C -0.073 174.052 174.090 0.059 0.000 1.436 20 c CA -0.251 56.113 56.329 0.057 0.000 1.595 20 c CB -2.119 40.422 42.510 0.051 0.000 2.487 20 c HN 0.193 8.441 8.230 0.030 0.000 0.610 21 S N 4.703 120.447 115.700 0.074 0.000 2.451 21 S HA 0.202 4.695 4.470 0.039 0.000 0.301 21 S C -0.683 173.955 174.600 0.063 0.000 1.116 21 S CA -1.084 57.147 58.200 0.051 0.000 1.093 21 S CB 1.930 65.147 63.200 0.029 0.000 1.017 21 S HN 0.753 9.121 8.310 0.096 0.000 0.482 22 c N 6.527 125.153 118.600 0.044 0.000 2.520 22 c HA -0.110 4.645 4.570 0.092 -0.130 0.369 22 c C -0.408 173.678 174.090 -0.006 0.000 1.244 22 c CA 0.069 56.425 56.329 0.046 0.000 1.677 22 c CB -1.125 41.408 42.510 0.039 0.000 2.324 22 c HN 0.693 8.943 8.230 0.033 0.000 0.557 23 T N 9.989 124.512 114.554 -0.052 0.000 2.756 23 T HA 0.104 4.382 4.350 -0.120 0.000 0.290 23 T C -0.563 174.058 174.700 -0.131 0.000 0.985 23 T CA 0.225 62.224 62.100 -0.169 0.000 0.955 23 T CB 1.142 69.758 68.868 -0.420 0.000 0.930 23 T HN 0.861 9.001 8.240 0.009 0.106 0.451 24 D N 7.777 128.128 120.400 -0.081 0.000 2.697 24 D HA -0.355 4.264 4.640 -0.034 0.000 0.238 24 D C -1.033 175.269 176.300 0.004 0.000 1.152 24 D CA 1.392 55.367 54.000 -0.041 0.000 0.666 24 D CB -0.952 39.817 40.800 -0.052 0.000 1.037 24 D HN 0.696 9.020 8.370 -0.076 0.000 0.423 25 K N -9.621 110.786 120.400 0.013 0.000 3.529 25 K HA -0.476 3.863 4.320 0.032 0.000 0.313 25 K C -1.154 175.493 176.600 0.079 0.000 1.316 25 K CA 1.722 58.032 56.287 0.040 0.000 0.988 25 K CB -1.519 31.003 32.500 0.037 0.000 1.252 25 K HN 0.365 8.614 8.250 -0.002 0.000 0.438 26 V N -2.055 117.926 119.914 0.112 0.000 2.483 26 V HA 0.204 4.414 4.120 0.150 0.000 0.297 26 V C -0.738 175.530 176.094 0.291 0.000 1.027 26 V CA -1.423 61.000 62.300 0.205 0.000 0.855 26 V CB 2.962 34.977 31.823 0.320 0.000 0.995 26 V HN -0.372 7.651 8.190 0.074 0.211 0.424 27 c N 7.880 126.609 118.600 0.216 0.000 2.566 27 c HA 0.141 5.021 4.570 0.200 -0.190 0.393 27 c C -0.201 174.071 174.090 0.304 0.000 1.309 27 c CA 0.588 57.045 56.329 0.213 0.000 1.801 27 c CB -1.825 40.748 42.510 0.105 0.000 2.493 27 c HN 0.695 8.908 8.230 0.145 0.105 0.575 28 Y N 3.722 124.026 120.300 0.007 0.000 2.409 28 Y HA 0.085 4.638 4.550 0.006 0.000 0.339 28 Y C -1.642 174.260 175.900 0.005 0.000 1.033 28 Y CA -2.455 55.648 58.100 0.006 0.000 1.094 28 Y CB 2.899 41.362 38.460 0.005 0.000 1.210 28 Y HN 1.143 9.524 8.280 0.349 0.109 0.456 29 L N 3.473 124.764 121.223 0.114 0.000 2.389 29 L HA 0.212 4.592 4.340 0.068 0.000 0.265 29 L C -1.143 175.773 176.870 0.078 0.000 1.167 29 L CA -1.164 53.717 54.840 0.068 0.000 1.045 29 L CB -0.930 41.142 42.059 0.023 0.000 1.351 29 L HN 0.703 8.814 8.230 0.049 0.149 0.419 30 N N 0.000 118.754 118.700 0.090 0.000 1.763 30 N HA 0.000 4.727 4.740 0.064 0.052 0.220 30 N CA 0.000 53.093 53.050 0.071 0.000 0.885 30 N CB 0.000 38.513 38.487 0.043 0.000 1.341 30 N HN 0.000 8.405 8.380 0.096 0.032 0.667