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 1bku_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSNLSTcVLG KLSQELHKLQ TYPRTDVGAG TP 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 4.569 4.570 -0.002 0.000 0.325 1 c C 0.000 174.089 174.090 -0.001 0.000 1.270 1 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 1 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 2 S N 6.288 121.987 115.700 -0.002 0.000 2.527 2 S HA 0.109 4.578 4.470 -0.002 0.000 0.225 2 S C -0.062 174.538 174.600 -0.001 0.000 1.046 2 S CA 1.629 59.828 58.200 -0.002 0.000 0.929 2 S CB 0.863 64.061 63.200 -0.002 0.000 0.851 2 S HN 0.747 9.056 8.310 -0.002 0.000 0.565 3 N N -2.629 116.070 118.700 -0.001 0.000 2.919 3 N HA 0.098 4.837 4.740 -0.001 0.000 0.263 3 N C -0.442 175.068 175.510 -0.001 0.000 0.913 3 N CA 0.975 54.025 53.050 -0.001 0.000 1.085 3 N CB 1.469 39.955 38.487 -0.001 0.000 1.553 3 N HN 0.012 8.391 8.380 -0.001 0.000 0.932 4 L N -6.728 114.494 121.223 -0.001 0.000 2.726 4 L HA 0.490 4.830 4.340 -0.001 0.000 0.287 4 L C 0.327 177.196 176.870 -0.001 0.000 1.047 4 L CA 1.121 55.960 54.840 -0.001 0.000 1.304 4 L CB -0.041 42.018 42.059 -0.001 0.000 2.440 4 L HN -0.410 7.820 8.230 -0.001 0.000 0.569 5 S N 1.582 117.281 115.700 -0.002 0.000 2.344 5 S HA -0.131 4.338 4.470 -0.002 0.000 0.217 5 S C 1.212 175.811 174.600 -0.002 0.000 1.033 5 S CA 3.103 61.302 58.200 -0.002 0.000 1.017 5 S CB -1.268 61.931 63.200 -0.002 0.000 0.941 5 S HN 0.103 8.412 8.310 -0.002 0.000 0.430 6 T N 4.427 118.979 114.554 -0.002 0.000 2.803 6 T HA -0.136 4.212 4.350 -0.004 0.000 0.269 6 T C 2.145 176.844 174.700 -0.002 0.000 1.052 6 T CA 3.660 65.759 62.100 -0.003 0.000 1.136 6 T CB -0.682 68.184 68.868 -0.003 0.000 0.864 6 T HN 0.197 8.436 8.240 -0.002 0.000 0.467 7 c N 0.918 119.517 118.600 -0.001 0.000 2.462 7 c HA -0.129 4.440 4.570 -0.000 0.000 0.278 7 c C 2.229 176.319 174.090 0.000 0.000 1.253 7 c CA 3.556 59.884 56.329 -0.000 0.000 1.713 7 c CB -1.254 41.256 42.510 -0.000 0.000 2.049 7 c HN 0.017 8.139 8.230 -0.001 0.107 0.477 8 V N 0.720 120.634 119.914 -0.000 0.000 2.307 8 V HA -0.461 3.659 4.120 -0.000 0.000 0.245 8 V C 1.564 177.658 176.094 -0.000 0.000 1.045 8 V CA 4.553 66.853 62.300 -0.001 0.000 1.024 8 V CB -0.284 31.539 31.823 -0.001 0.000 0.651 8 V HN -0.201 7.988 8.190 -0.001 0.000 0.449 9 L N -1.434 119.789 121.223 -0.001 0.000 2.042 9 L HA -0.439 3.901 4.340 -0.001 0.000 0.210 9 L C 2.400 179.269 176.870 -0.000 0.000 1.076 9 L CA 3.430 58.270 54.840 -0.001 0.000 0.749 9 L CB -0.943 41.115 42.059 -0.003 0.000 0.893 9 L HN 0.175 8.404 8.230 -0.001 0.000 0.432 10 G N -2.302 106.498 108.800 -0.001 0.000 2.418 10 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.217 10 G HA3 -0.410 3.598 3.960 -0.001 -0.048 0.217 10 G C 0.684 175.588 174.900 0.006 0.000 1.158 10 G CA 1.815 46.915 45.100 0.000 0.000 0.771 10 G HN 0.080 8.261 8.290 -0.001 0.108 0.545 11 K N 2.467 122.871 120.400 0.006 0.000 2.002 11 K HA -0.303 4.025 4.320 0.012 0.000 0.209 11 K C 2.210 178.817 176.600 0.011 0.000 1.048 11 K CA 2.965 59.258 56.287 0.009 0.000 0.930 11 K CB -0.092 32.411 32.500 0.005 0.000 0.714 11 K HN -0.371 7.807 8.250 0.004 0.074 0.438 12 L N -1.614 119.613 121.223 0.007 0.000 2.046 12 L HA -0.398 3.944 4.340 0.003 0.000 0.208 12 L C 2.134 179.013 176.870 0.015 0.000 1.077 12 L CA 3.158 58.002 54.840 0.006 0.000 0.747 12 L CB -0.346 41.714 42.059 0.001 0.000 0.896 12 L HN 0.083 8.316 8.230 0.004 0.000 0.432 13 S N -1.011 114.699 115.700 0.017 0.000 2.368 13 S HA -0.401 4.086 4.470 0.027 0.000 0.225 13 S C 2.388 177.023 174.600 0.057 0.000 1.030 13 S CA 4.018 62.233 58.200 0.025 0.000 0.999 13 S CB -0.268 62.935 63.200 0.006 0.000 0.844 13 S HN -0.063 8.253 8.310 0.010 0.000 0.459 14 Q N 1.838 121.671 119.800 0.054 0.000 2.119 14 Q HA -0.261 4.162 4.340 0.139 0.000 0.201 14 Q C 2.035 178.090 176.000 0.092 0.000 0.972 14 Q CA 2.660 58.518 55.803 0.091 0.000 0.847 14 Q CB -0.507 28.267 28.738 0.059 0.000 0.903 14 Q HN -0.023 8.266 8.270 0.033 0.000 0.433 15 E N 0.318 120.546 120.200 0.046 0.000 2.051 15 E HA -0.305 4.053 4.350 0.015 0.000 0.192 15 E C 2.338 178.947 176.600 0.015 0.000 0.991 15 E CA 2.789 59.200 56.400 0.018 0.000 0.799 15 E CB -0.223 29.476 29.700 -0.002 0.000 0.748 15 E HN -0.319 8.062 8.360 0.035 0.000 0.449 16 L N -0.830 120.411 121.223 0.030 0.000 2.012 16 L HA -0.429 3.911 4.340 -0.000 0.000 0.210 16 L C 1.542 178.451 176.870 0.065 0.000 1.073 16 L CA 3.410 58.269 54.840 0.032 0.000 0.748 16 L CB -0.086 41.994 42.059 0.036 0.000 0.891 16 L HN 0.018 8.267 8.230 0.033 0.000 0.431 17 H N -0.298 118.775 119.070 0.005 0.000 2.353 17 H HA -0.342 4.222 4.556 0.015 0.000 0.300 17 H C 1.514 176.857 175.328 0.025 0.000 1.090 17 H CA 3.176 59.232 56.048 0.013 0.000 1.327 17 H CB -0.036 29.732 29.762 0.011 0.000 1.383 17 H HN -0.132 8.261 8.280 0.188 0.000 0.508 18 K N -2.154 118.193 120.400 -0.087 0.000 2.063 18 K HA -0.276 3.926 4.320 -0.196 0.000 0.208 18 K C 1.304 177.874 176.600 -0.050 0.000 1.048 18 K CA 2.236 58.461 56.287 -0.104 0.000 0.928 18 K CB 0.011 32.505 32.500 -0.010 0.000 0.713 18 K HN -0.254 8.022 8.250 0.044 0.000 0.442 19 L N -4.181 117.032 121.223 -0.016 0.000 1.961 19 L HA -0.302 4.147 4.340 0.183 0.000 0.209 19 L C 1.820 178.723 176.870 0.054 0.000 1.075 19 L CA 2.529 57.396 54.840 0.044 0.000 0.749 19 L CB 0.470 42.490 42.059 -0.064 0.000 0.890 19 L HN -0.510 7.704 8.230 -0.027 0.000 0.433 20 Q N -5.231 114.574 119.800 0.009 0.000 1.825 20 Q HA -0.540 3.818 4.340 0.029 0.000 0.182 20 Q C 1.072 177.098 176.000 0.043 0.000 2.920 20 Q CA 2.619 58.431 55.803 0.016 0.000 0.243 20 Q CB -2.155 26.568 28.738 -0.025 0.000 0.346 20 Q HN 0.523 8.794 8.270 0.001 0.000 0.383 21 T N -0.115 114.473 114.554 0.055 0.000 3.087 21 T HA 0.048 4.431 4.350 0.056 0.000 0.237 21 T C -1.060 173.722 174.700 0.137 0.000 0.990 21 T CA 0.225 62.364 62.100 0.064 0.000 1.160 21 T CB 1.643 70.528 68.868 0.027 0.000 0.923 21 T HN -0.299 7.933 8.240 0.048 0.036 0.442 22 Y N 2.402 122.685 120.300 -0.029 0.000 2.973 22 Y HA -0.280 4.398 4.550 -0.030 -0.146 0.153 22 Y C -2.044 173.845 175.900 -0.018 0.000 1.748 22 Y CA -0.502 57.583 58.100 -0.025 0.000 0.920 22 Y CB -0.757 37.690 38.460 -0.022 0.000 1.478 22 Y HN -0.561 8.038 8.280 0.116 -0.249 0.366 23 P HA 0.063 4.426 4.420 -0.095 0.000 0.220 23 P C -1.028 176.088 177.300 -0.307 0.000 1.806 23 P CA -0.422 62.575 63.100 -0.172 0.000 0.976 23 P CB -1.251 30.385 31.700 -0.107 0.000 1.952 24 R N -3.266 116.939 120.500 -0.492 0.000 3.146 24 R HA -0.310 3.611 4.340 -0.698 0.000 0.250 24 R C -1.577 174.292 176.300 -0.718 0.000 0.912 24 R CA 0.451 56.204 56.100 -0.579 0.000 0.633 24 R CB -2.634 27.538 30.300 -0.214 0.000 1.180 24 R HN -0.015 7.926 8.270 -0.441 0.064 0.464 25 T N -4.946 108.765 114.554 -1.403 0.000 0.542 25 T HA -0.314 3.637 4.350 -0.666 0.000 0.774 25 T C -0.841 173.645 174.700 -0.358 0.000 0.992 25 T CA 1.032 62.721 62.100 -0.686 0.000 4.076 25 T CB 0.149 68.862 68.868 -0.259 0.000 2.303 25 T HN -0.175 6.252 8.240 -3.022 0.000 0.398 26 D N 6.089 126.387 120.400 -0.171 0.000 2.688 26 D HA 0.111 4.682 4.640 -0.114 0.000 0.228 26 D C 0.155 176.411 176.300 -0.073 0.000 1.116 26 D CA 0.744 54.686 54.000 -0.097 0.000 1.023 26 D CB -1.189 39.585 40.800 -0.044 0.000 1.100 26 D HN 0.390 8.711 8.370 -0.082 0.000 0.487 27 V N 0.738 120.601 119.914 -0.086 0.000 2.255 27 V HA -0.243 3.848 4.120 -0.047 0.000 0.243 27 V C 1.691 177.758 176.094 -0.045 0.000 1.038 27 V CA 1.352 63.616 62.300 -0.060 0.000 1.008 27 V CB 0.467 32.251 31.823 -0.065 0.000 0.645 27 V HN -0.248 7.813 8.190 -0.120 0.057 0.449 28 G N -0.861 107.910 108.800 -0.048 0.000 4.655 28 G HA2 -0.421 3.517 3.960 -0.037 0.000 0.220 28 G HA3 -0.421 3.521 3.960 -0.029 0.000 0.220 28 G C 0.019 174.902 174.900 -0.029 0.000 1.403 28 G CA 0.462 45.541 45.100 -0.035 0.000 0.931 28 G HN 0.316 8.569 8.290 -0.062 0.000 0.654 29 A N 5.667 128.472 122.820 -0.025 0.000 3.063 29 A HA 0.223 4.532 4.320 -0.019 0.000 0.263 29 A C 0.234 177.804 177.584 -0.023 0.000 1.736 29 A CA -0.765 51.259 52.037 -0.020 0.000 1.408 29 A CB -1.266 17.725 19.000 -0.015 0.000 1.108 29 A HN -0.332 7.753 8.150 -0.025 0.051 0.621 30 G N 1.209 109.993 108.800 -0.028 0.000 2.424 30 G HA2 -0.172 3.769 3.960 -0.031 0.000 0.214 30 G HA3 -0.172 3.768 3.960 -0.033 0.000 0.214 30 G C 0.288 175.175 174.900 -0.022 0.000 1.202 30 G CA 1.149 46.231 45.100 -0.029 0.000 0.793 30 G HN -0.084 8.128 8.290 -0.029 0.061 0.534 31 T N 1.443 115.985 114.554 -0.020 0.000 3.317 31 T HA 0.363 4.704 4.350 -0.014 0.000 0.361 31 T C -1.942 172.750 174.700 -0.013 0.000 1.499 31 T CA -1.652 60.439 62.100 -0.015 0.000 1.529 31 T CB 0.346 69.205 68.868 -0.015 0.000 0.997 31 T HN -0.209 8.018 8.240 -0.021 0.000 0.624 32 P HA 0.000 4.413 4.420 -0.011 0.000 0.000 32 P CA 0.000 63.094 63.100 -0.010 0.000 0.000 32 P CB 0.000 31.694 31.700 -0.010 0.000 0.000