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 2kuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcFTGTc YTNGcTcDPW PVcTRNGLPV 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 c HA 0.000 4.574 4.570 0.007 0.000 0.325 1 c C 0.000 174.089 174.090 -0.001 0.000 1.270 1 c CA 0.000 56.331 56.329 0.004 0.000 1.963 1 c CB 0.000 42.516 42.510 0.009 0.000 2.134 2 G N -0.551 108.244 108.800 -0.009 0.000 2.241 2 G HA2 -0.377 3.572 3.960 -0.018 0.000 0.244 2 G HA3 -0.377 3.575 3.960 -0.012 0.000 0.244 2 G C -0.524 174.364 174.900 -0.021 0.000 0.998 2 G CA 0.667 45.758 45.100 -0.015 0.000 0.621 2 G HN 0.289 8.572 8.290 -0.011 0.000 0.519 3 E N 0.560 120.751 120.200 -0.015 0.000 2.314 3 E HA 0.140 4.466 4.350 -0.040 0.000 0.262 3 E C -0.847 175.736 176.600 -0.029 0.000 1.093 3 E CA -0.385 56.001 56.400 -0.023 0.000 0.908 3 E CB 1.263 30.964 29.700 0.003 0.000 1.091 3 E HN -0.095 8.153 8.360 -0.006 0.109 0.425 4 T N -2.365 112.169 114.554 -0.034 0.000 2.908 4 T HA 0.444 4.839 4.350 -0.089 -0.098 0.290 4 T C -0.506 174.207 174.700 0.021 0.000 1.034 4 T CA -1.935 60.153 62.100 -0.020 0.000 1.010 4 T CB 2.477 71.425 68.868 0.134 0.000 1.068 4 T HN 0.073 8.274 8.240 -0.065 0.000 0.481 5 c N 0.843 119.413 118.600 -0.049 0.000 3.401 5 c HA 0.543 5.311 4.570 0.218 -0.067 0.204 5 c C 0.978 175.067 174.090 -0.001 0.000 1.522 5 c CA -1.701 54.675 56.329 0.079 0.000 1.409 5 c CB -0.823 41.755 42.510 0.114 0.000 1.967 5 c HN 0.398 8.333 8.230 -0.254 0.143 0.496 6 F N 2.964 122.809 119.950 -0.176 0.000 2.250 6 F HA -0.298 3.883 4.527 -0.577 0.000 0.301 6 F C 1.626 177.699 175.800 0.456 0.000 1.077 6 F CA 2.714 60.676 58.000 -0.063 0.000 1.348 6 F CB -0.311 38.660 39.000 -0.049 0.000 1.040 6 F HN 0.286 8.927 8.300 0.568 0.000 0.509 7 T N -5.757 109.091 114.554 0.491 0.000 3.169 7 T HA -0.063 4.509 4.350 0.370 0.000 0.250 7 T C 1.389 176.292 174.700 0.337 0.000 1.111 7 T CA 0.568 62.897 62.100 0.382 0.000 1.010 7 T CB -0.352 68.690 68.868 0.290 0.000 0.984 7 T HN -0.112 8.351 8.240 0.430 0.035 0.537 8 G N 3.404 112.470 108.800 0.442 0.000 2.198 8 G HA2 -0.420 3.861 3.960 0.479 0.000 0.257 8 G HA3 -0.420 3.690 3.960 0.249 0.000 0.257 8 G C -1.680 173.347 174.900 0.212 0.000 1.042 8 G CA 0.861 46.168 45.100 0.345 0.000 0.791 8 G HN 0.233 8.634 8.290 0.544 0.215 0.502 9 T N -5.269 109.414 114.554 0.214 0.000 3.105 9 T HA 0.120 4.538 4.350 0.113 0.000 0.321 9 T C -1.611 173.208 174.700 0.199 0.000 1.135 9 T CA -2.502 59.685 62.100 0.146 0.000 1.053 9 T CB 2.798 71.712 68.868 0.076 0.000 1.133 9 T HN -0.844 7.534 8.240 0.269 0.024 0.463 10 c N 5.148 123.839 118.600 0.151 0.000 2.463 10 c HA 0.144 4.888 4.570 0.290 0.000 0.380 10 c C 0.300 174.512 174.090 0.203 0.000 1.264 10 c CA 0.390 56.841 56.329 0.204 0.000 2.161 10 c CB -0.043 42.540 42.510 0.122 0.000 2.515 10 c HN 0.534 8.825 8.230 0.102 0.000 0.565 11 Y N 4.881 125.197 120.300 0.027 0.000 2.448 11 Y HA 0.097 4.660 4.550 0.022 0.000 0.289 11 Y C 0.098 176.007 175.900 0.015 0.000 1.114 11 Y CA 0.949 59.062 58.100 0.020 0.000 1.235 11 Y CB 0.586 39.056 38.460 0.017 0.000 1.045 11 Y HN 0.539 9.113 8.280 0.490 0.000 0.554 12 T N 0.819 115.475 114.554 0.170 0.000 2.859 12 T HA 0.106 4.506 4.350 0.083 0.000 0.281 12 T C -1.338 173.400 174.700 0.062 0.000 1.005 12 T CA -0.664 61.492 62.100 0.093 0.000 1.025 12 T CB 1.602 70.514 68.868 0.073 0.000 0.977 12 T HN -0.648 7.676 8.240 0.190 0.030 0.458 13 N N 4.891 123.616 118.700 0.041 0.000 2.354 13 N HA -0.262 4.495 4.740 0.028 0.000 0.246 13 N C 1.071 176.597 175.510 0.027 0.000 1.285 13 N CA 0.719 53.786 53.050 0.029 0.000 0.925 13 N CB 0.652 39.151 38.487 0.020 0.000 1.174 13 N HN 0.240 8.643 8.380 0.039 0.000 0.478 14 G N -0.970 107.843 108.800 0.022 0.000 2.153 14 G HA2 -0.321 3.649 3.960 0.017 0.000 0.252 14 G HA3 -0.321 3.650 3.960 0.018 0.000 0.252 14 G C -1.567 173.347 174.900 0.023 0.000 0.994 14 G CA 0.352 45.464 45.100 0.020 0.000 0.698 14 G HN 0.322 8.625 8.290 0.020 0.000 0.521 15 c N -2.777 115.841 118.600 0.029 0.000 2.994 15 c HA 0.847 5.680 4.570 0.027 -0.246 0.305 15 c C -1.262 172.851 174.090 0.039 0.000 1.251 15 c CA -1.105 55.243 56.329 0.033 0.000 1.478 15 c CB 4.008 46.541 42.510 0.038 0.000 1.922 15 c HN -0.461 7.746 8.230 0.031 0.042 0.472 16 T N -0.214 114.363 114.554 0.039 0.000 2.909 16 T HA 0.264 4.645 4.350 0.052 0.000 0.299 16 T C -0.939 173.795 174.700 0.057 0.000 1.073 16 T CA -1.552 60.576 62.100 0.047 0.000 0.999 16 T CB 3.178 72.068 68.868 0.038 0.000 1.098 16 T HN 0.190 8.522 8.240 0.034 -0.072 0.477 17 c N 8.838 127.485 118.600 0.078 0.000 3.247 17 c HA 0.283 5.045 4.570 0.084 -0.142 0.573 17 c C 0.338 174.494 174.090 0.109 0.000 1.106 17 c CA -0.907 55.486 56.329 0.107 0.000 1.209 17 c CB -3.248 39.363 42.510 0.167 0.000 1.460 17 c HN 0.790 9.068 8.230 0.079 0.000 0.634 18 D N 5.788 126.233 120.400 0.075 0.000 2.154 18 D HA 0.109 4.788 4.640 0.066 0.000 0.211 18 D C -0.905 175.444 176.300 0.082 0.000 0.977 18 D CA 2.103 56.142 54.000 0.066 0.000 0.869 18 D CB -1.278 39.547 40.800 0.041 0.000 1.022 18 D HN -0.009 8.329 8.370 0.058 0.067 0.461 19 P HA 0.186 4.651 4.420 0.076 0.000 0.214 19 P C -1.459 175.886 177.300 0.076 0.000 1.849 19 P CA -1.663 61.475 63.100 0.063 0.000 1.022 19 P CB -1.865 29.848 31.700 0.021 0.000 1.912 20 W N 5.385 126.643 121.300 -0.069 0.000 2.391 20 W HA -0.215 4.441 4.660 -0.118 -0.067 0.339 20 W C -1.196 175.220 176.519 -0.171 0.000 1.252 20 W CA -0.264 57.012 57.345 -0.115 0.000 1.304 20 W CB 0.408 29.811 29.460 -0.095 0.000 1.179 20 W HN -0.415 7.864 8.180 0.269 0.062 0.567 21 P HA 0.270 3.507 4.420 -1.971 0.000 0.211 21 P C -2.304 174.555 177.300 -0.735 0.000 1.833 21 P CA -0.520 61.598 63.100 -1.637 0.000 0.938 21 P CB 0.082 30.051 31.700 -2.885 0.000 1.808 22 V N 0.640 120.354 119.914 -0.335 0.000 2.823 22 V HA 0.238 4.374 4.120 -0.175 -0.121 0.312 22 V C -0.531 175.525 176.094 -0.063 0.000 1.072 22 V CA -1.366 60.834 62.300 -0.168 0.000 0.937 22 V CB 4.206 35.957 31.823 -0.121 0.000 1.013 22 V HN -0.116 7.811 8.190 -0.226 0.127 0.430 23 c N 4.340 122.923 118.600 -0.030 0.000 2.405 23 c HA 0.579 5.364 4.570 0.025 -0.200 0.365 23 c C 0.155 174.250 174.090 0.008 0.000 1.233 23 c CA -0.874 55.461 56.329 0.009 0.000 2.230 23 c CB 0.493 43.019 42.510 0.027 0.000 2.443 23 c HN 0.178 8.385 8.230 -0.039 0.000 0.556 24 T N 0.959 115.524 114.554 0.019 0.000 2.786 24 T HA 0.288 4.794 4.350 0.009 -0.150 0.283 24 T C -0.894 173.817 174.700 0.017 0.000 0.992 24 T CA -1.209 60.900 62.100 0.015 0.000 0.954 24 T CB 1.216 70.094 68.868 0.017 0.000 0.934 24 T HN 0.966 9.176 8.240 0.027 0.047 0.440 25 R N 6.071 126.579 120.500 0.013 0.000 2.204 25 R HA 0.384 4.978 4.340 0.016 -0.244 0.341 25 R C 0.228 176.534 176.300 0.011 0.000 1.035 25 R CA -0.776 55.332 56.100 0.013 0.000 0.887 25 R CB 0.818 31.125 30.300 0.011 0.000 1.114 25 R HN 0.931 9.117 8.270 0.010 0.090 0.473 26 N N 7.250 125.957 118.700 0.012 0.000 2.754 26 N HA -0.304 4.442 4.740 0.011 0.000 0.248 26 N C -0.499 175.016 175.510 0.010 0.000 1.093 26 N CA 0.303 53.359 53.050 0.010 0.000 0.699 26 N CB -1.005 37.487 38.487 0.008 0.000 1.016 26 N HN 0.910 9.298 8.380 0.014 0.000 0.552 27 G N -6.691 102.116 108.800 0.011 0.000 2.143 27 G HA2 -0.444 3.524 3.960 0.013 0.000 0.249 27 G HA3 -0.444 3.522 3.960 0.010 0.000 0.249 27 G C -0.926 173.979 174.900 0.009 0.000 0.981 27 G CA 0.232 45.339 45.100 0.011 0.000 0.665 27 G HN -0.015 8.266 8.290 0.013 0.017 0.528 28 L N -0.086 121.141 121.223 0.008 0.000 2.385 28 L HA 0.434 4.777 4.340 0.005 0.000 0.273 28 L C -2.321 174.551 176.870 0.004 0.000 0.990 28 L CA -3.474 51.369 54.840 0.005 0.000 0.821 28 L CB 1.917 43.979 42.059 0.004 0.000 1.279 28 L HN -0.600 7.451 8.230 0.009 0.185 0.412 29 P HA 0.132 4.763 4.420 -0.003 -0.213 0.249 29 P C -1.455 175.842 177.300 -0.005 0.000 1.686 29 P CA -0.620 62.478 63.100 -0.004 0.000 0.873 29 P CB -1.640 30.055 31.700 -0.009 0.000 1.828 30 V N 0.000 119.913 119.914 -0.001 0.000 2.409 30 V HA 0.000 4.067 4.120 -0.004 0.050 0.244 30 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 30 V CB 0.000 31.823 31.823 0.000 0.000 1.184 30 V HN 0.000 8.065 8.190 0.001 0.126 0.556