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 1wt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE WCSTCLDLAc TGSKDcYAPc RKQTGcPNAK cINKScKcYG c 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 W HA 0.000 4.666 4.660 0.009 0.000 0.303 1 W C 0.000 176.525 176.519 0.010 0.000 1.175 1 W CA 0.000 57.350 57.345 0.008 0.000 1.226 1 W CB 0.000 29.464 29.460 0.006 0.000 1.126 2 C N 0.243 119.689 119.300 0.244 0.000 2.347 2 C HA 0.338 4.870 4.460 0.119 0.000 0.353 2 C C 0.503 175.565 174.990 0.121 0.000 1.273 2 C CA -1.484 57.620 59.018 0.142 0.000 1.861 2 C CB -0.067 27.736 27.740 0.105 0.000 2.420 2 C HN 0.335 8.732 8.230 0.278 0.000 0.542 3 S N 4.159 119.913 115.700 0.090 0.000 2.446 3 S HA -0.125 4.378 4.470 0.055 0.000 0.225 3 S C 0.956 175.579 174.600 0.040 0.000 1.016 3 S CA 1.452 59.688 58.200 0.059 0.000 0.943 3 S CB -0.119 63.113 63.200 0.052 0.000 0.786 3 S HN 0.407 8.769 8.310 0.086 0.000 0.508 4 T N 5.967 120.546 114.554 0.042 0.000 3.607 4 T HA 0.052 4.416 4.350 0.023 0.000 0.225 4 T C -1.531 173.187 174.700 0.030 0.000 0.904 4 T CA 0.245 62.363 62.100 0.030 0.000 0.962 4 T CB -1.520 67.365 68.868 0.029 0.000 1.221 4 T HN -0.049 8.221 8.240 0.050 0.000 0.641 5 C N 2.261 121.578 119.300 0.030 0.000 2.654 5 C HA 0.223 4.698 4.460 0.025 0.000 0.315 5 C C -0.684 174.314 174.990 0.014 0.000 1.054 5 C CA -0.381 58.653 59.018 0.028 0.000 1.419 5 C CB -0.092 27.675 27.740 0.044 0.000 1.889 5 C HN -0.067 8.088 8.230 0.028 0.091 0.447 6 L N 5.143 126.371 121.223 0.008 0.000 2.630 6 L HA 0.342 4.680 4.340 -0.004 0.000 0.180 6 L C -0.370 176.500 176.870 -0.001 0.000 1.221 6 L CA 1.162 56.002 54.840 0.000 0.000 0.853 6 L CB 0.888 42.946 42.059 -0.002 0.000 1.172 6 L HN 0.110 8.346 8.230 0.009 0.000 0.508 7 D N -0.210 120.189 120.400 -0.000 0.000 2.323 7 D HA 0.110 4.749 4.640 -0.002 0.000 0.242 7 D C -1.005 175.294 176.300 -0.002 0.000 1.347 7 D CA 0.106 54.104 54.000 -0.002 0.000 0.988 7 D CB 0.096 40.893 40.800 -0.005 0.000 1.314 7 D HN -0.197 8.173 8.370 0.000 0.000 0.564 8 L N 3.181 124.404 121.223 -0.001 0.000 3.036 8 L HA 0.205 4.542 4.340 -0.005 0.000 0.237 8 L C 0.587 177.452 176.870 -0.009 0.000 1.319 8 L CA -1.035 53.803 54.840 -0.004 0.000 1.112 8 L CB -0.673 41.386 42.059 -0.000 0.000 1.480 8 L HN 0.034 8.265 8.230 0.001 0.000 0.506 9 A N 0.501 123.316 122.820 -0.009 0.000 2.901 9 A HA -0.160 4.153 4.320 -0.011 0.000 0.289 9 A C -0.243 177.333 177.584 -0.013 0.000 1.779 9 A CA 0.776 52.807 52.037 -0.011 0.000 1.352 9 A CB -1.317 17.678 19.000 -0.009 0.000 1.008 9 A HN -0.112 8.095 8.150 -0.007 -0.061 0.596 10 c N 0.656 119.246 118.600 -0.017 0.000 4.424 10 c HA -0.279 4.274 4.570 -0.027 0.000 0.304 10 c C 0.848 174.923 174.090 -0.024 0.000 1.344 10 c CA 0.350 56.666 56.329 -0.022 0.000 2.033 10 c CB -3.207 39.292 42.510 -0.017 0.000 1.264 10 c HN 0.235 8.442 8.230 -0.017 0.013 0.750 11 T N 1.536 116.074 114.554 -0.025 0.000 3.085 11 T HA -0.093 4.244 4.350 -0.022 0.000 0.263 11 T C 0.372 175.048 174.700 -0.040 0.000 1.127 11 T CA 1.534 63.618 62.100 -0.026 0.000 1.103 11 T CB 0.382 69.239 68.868 -0.019 0.000 0.921 11 T HN -0.006 8.145 8.240 -0.024 0.075 0.510 12 G N -0.068 108.698 108.800 -0.056 0.000 2.380 12 G HA2 -0.119 3.790 3.960 -0.085 0.000 0.250 12 G HA3 -0.119 3.786 3.960 -0.091 0.000 0.250 12 G C -0.813 174.000 174.900 -0.146 0.000 1.578 12 G CA -0.148 44.897 45.100 -0.091 0.000 0.974 12 G HN -0.665 7.541 8.290 -0.050 0.054 0.680 13 S N 4.959 120.543 115.700 -0.194 0.000 2.368 13 S HA -0.450 3.915 4.470 -0.175 0.000 0.225 13 S C 1.169 175.320 174.600 -0.749 0.000 1.030 13 S CA 3.113 61.126 58.200 -0.311 0.000 0.999 13 S CB 0.107 63.166 63.200 -0.234 0.000 0.844 13 S HN 0.481 8.698 8.310 -0.154 0.000 0.459 14 K N -0.193 119.756 120.400 -0.751 0.000 2.209 14 K HA -0.372 2.961 4.320 -1.645 0.000 0.204 14 K C 1.142 177.558 176.600 -0.307 0.000 1.048 14 K CA 2.807 58.629 56.287 -0.775 0.000 0.940 14 K CB -0.514 31.787 32.500 -0.331 0.000 0.729 14 K HN 0.164 8.132 8.250 -0.470 0.000 0.451 15 D N -0.908 119.372 120.400 -0.199 0.000 2.123 15 D HA -0.065 4.551 4.640 -0.040 0.000 0.200 15 D C 2.002 178.286 176.300 -0.026 0.000 0.976 15 D CA 2.757 56.713 54.000 -0.074 0.000 0.831 15 D CB 0.051 40.817 40.800 -0.056 0.000 0.974 15 D HN -0.331 7.748 8.370 -0.225 0.156 0.469 16 c N 0.162 118.734 118.600 -0.047 0.000 2.481 16 c HA -0.175 4.421 4.570 0.044 0.000 0.275 16 c C 1.764 175.952 174.090 0.164 0.000 1.419 16 c CA 2.811 59.164 56.329 0.039 0.000 1.773 16 c CB -2.149 40.377 42.510 0.026 0.000 1.862 16 c HN 0.207 8.175 8.230 -0.123 0.189 0.530 17 Y N 0.451 120.771 120.300 0.033 0.000 2.114 17 Y HA -0.384 4.293 4.550 0.046 -0.099 0.282 17 Y C 2.306 178.224 175.900 0.029 0.000 1.165 17 Y CA 1.003 59.125 58.100 0.036 0.000 1.148 17 Y CB -1.917 36.562 38.460 0.032 0.000 0.972 17 Y HN -0.027 8.108 8.280 0.027 0.162 0.504 18 A N -2.212 120.725 122.820 0.195 0.000 1.841 18 A HA -0.146 4.234 4.320 0.099 0.000 0.214 18 A C -0.887 176.749 177.584 0.087 0.000 1.195 18 A CA 4.509 56.613 52.037 0.111 0.000 0.611 18 A CB -2.664 16.385 19.000 0.082 0.000 0.835 18 A HN -0.249 8.013 8.150 0.187 0.000 0.443 19 P HA -0.312 4.151 4.420 0.072 0.000 0.215 19 P C 1.086 178.435 177.300 0.082 0.000 1.157 19 P CA 3.169 66.315 63.100 0.077 0.000 0.874 19 P CB -0.390 31.351 31.700 0.069 0.000 0.790 20 c N -2.853 115.805 118.600 0.096 0.000 2.429 20 c HA -0.289 4.329 4.570 0.080 0.000 0.277 20 c C 2.212 176.337 174.090 0.058 0.000 1.262 20 c CA 2.395 58.776 56.329 0.087 0.000 1.733 20 c CB -1.751 40.830 42.510 0.119 0.000 2.010 20 c HN 0.325 8.626 8.230 0.117 0.000 0.483 21 R N 0.784 121.316 120.500 0.054 0.000 2.083 21 R HA -0.417 4.010 4.340 0.004 -0.085 0.237 21 R C 1.806 178.109 176.300 0.005 0.000 1.137 21 R CA 3.513 59.624 56.100 0.019 0.000 0.951 21 R CB -0.222 30.090 30.300 0.020 0.000 0.851 21 R HN 0.020 8.259 8.270 0.079 0.079 0.434 22 K N -3.145 117.269 120.400 0.024 0.000 2.365 22 K HA -0.210 4.106 4.320 -0.008 0.000 0.199 22 K C 1.966 178.569 176.600 0.005 0.000 1.045 22 K CA 2.189 58.485 56.287 0.015 0.000 0.962 22 K CB -0.114 32.412 32.500 0.043 0.000 0.759 22 K HN -0.103 8.100 8.250 0.043 0.073 0.469 23 Q N -1.993 117.824 119.800 0.028 0.000 2.159 23 Q HA -0.087 4.298 4.340 0.074 0.000 0.194 23 Q C 1.927 177.893 176.000 -0.057 0.000 0.968 23 Q CA 2.645 58.475 55.803 0.045 0.000 0.837 23 Q CB 1.062 29.873 28.738 0.121 0.000 0.920 23 Q HN -0.159 7.964 8.270 0.041 0.172 0.485 24 T N -5.235 109.303 114.554 -0.026 0.000 3.023 24 T HA 0.147 4.456 4.350 -0.067 0.000 0.249 24 T C 1.122 175.783 174.700 -0.064 0.000 1.050 24 T CA 0.437 62.511 62.100 -0.042 0.000 1.088 24 T CB 1.843 70.713 68.868 0.003 0.000 0.946 24 T HN 0.257 8.394 8.240 0.006 0.107 0.480 25 G N 0.747 109.516 108.800 -0.052 0.000 2.253 25 G HA2 -0.269 3.725 3.960 -0.055 0.000 0.209 25 G HA3 -0.269 3.655 3.960 -0.060 0.000 0.209 25 G C -0.584 174.295 174.900 -0.034 0.000 0.997 25 G CA -0.216 44.853 45.100 -0.051 0.000 0.640 25 G HN -0.396 7.779 8.290 -0.034 0.094 0.496 26 c N 0.267 118.855 118.600 -0.021 0.000 2.319 26 c HA 0.397 4.945 4.570 -0.037 0.000 0.323 26 c C -2.053 172.027 174.090 -0.016 0.000 1.277 26 c CA -2.822 53.494 56.329 -0.022 0.000 1.517 26 c CB 0.812 43.318 42.510 -0.008 0.000 2.206 26 c HN -0.404 7.746 8.230 -0.013 0.073 0.486 27 P HA 0.026 4.683 4.420 0.007 -0.233 0.253 27 P C -1.643 175.522 177.300 -0.225 0.000 1.508 27 P CA -0.051 62.998 63.100 -0.084 0.000 0.883 27 P CB -0.103 31.525 31.700 -0.120 0.000 1.519 28 N N 0.076 118.722 118.700 -0.090 0.000 2.501 28 N HA 0.023 4.582 4.740 -0.300 0.000 0.245 28 N C -2.454 173.255 175.510 0.332 0.000 0.974 28 N CA -1.189 51.847 53.050 -0.023 0.000 0.941 28 N CB 1.251 39.720 38.487 -0.031 0.000 1.122 28 N HN -0.136 8.125 8.380 -0.018 0.109 0.507 29 A N 3.439 126.533 122.820 0.457 0.000 2.594 29 A HA 0.536 5.044 4.320 0.119 -0.117 0.291 29 A C -2.350 175.447 177.584 0.356 0.000 1.105 29 A CA -1.109 51.123 52.037 0.326 0.000 0.694 29 A CB 3.404 22.526 19.000 0.205 0.000 1.291 29 A HN 0.005 8.488 8.150 0.554 0.000 0.410 30 K N 0.249 120.694 120.400 0.075 0.000 2.498 30 K HA 0.383 4.768 4.320 0.109 0.000 0.254 30 K C -1.368 175.224 176.600 -0.014 0.000 0.933 30 K CA -1.611 54.718 56.287 0.071 0.000 0.806 30 K CB 4.468 37.040 32.500 0.120 0.000 1.301 30 K HN 0.340 8.529 8.250 -0.101 0.000 0.432 31 c N 4.778 123.375 118.600 -0.005 0.000 2.416 31 c HA 0.490 5.155 4.570 -0.024 -0.109 0.355 31 c C -0.121 173.958 174.090 -0.018 0.000 1.211 31 c CA -1.704 54.614 56.329 -0.018 0.000 1.699 31 c CB -2.247 40.252 42.510 -0.019 0.000 2.310 31 c HN 0.188 8.420 8.230 0.003 0.000 0.539 32 I N 0.008 120.561 120.570 -0.029 0.000 2.994 32 I HA 0.342 4.503 4.170 -0.015 0.000 0.306 32 I C -1.220 174.882 176.117 -0.025 0.000 1.195 32 I CA -1.207 60.079 61.300 -0.025 0.000 1.001 32 I CB 3.247 41.228 38.000 -0.030 0.000 1.244 32 I HN 0.573 8.760 8.210 -0.038 0.000 0.437 33 N N 4.096 122.785 118.700 -0.018 0.000 2.741 33 N HA -0.395 4.338 4.740 -0.012 0.000 0.251 33 N C -0.961 174.541 175.510 -0.014 0.000 1.112 33 N CA 1.096 54.136 53.050 -0.016 0.000 0.750 33 N CB -0.668 37.807 38.487 -0.019 0.000 1.119 33 N HN 0.565 8.937 8.380 -0.014 0.000 0.561 34 K N -5.640 114.752 120.400 -0.013 0.000 3.230 34 K HA -0.394 3.919 4.320 -0.011 0.000 0.285 34 K C -2.381 174.211 176.600 -0.013 0.000 1.196 34 K CA 1.111 57.391 56.287 -0.012 0.000 0.838 34 K CB -1.296 31.198 32.500 -0.009 0.000 1.262 34 K HN 0.250 8.451 8.250 -0.013 0.040 0.492 35 S N -5.186 110.504 115.700 -0.016 0.000 2.550 35 S HA 0.246 4.710 4.470 -0.011 0.000 0.270 35 S C -1.619 172.968 174.600 -0.021 0.000 1.145 35 S CA -1.695 56.496 58.200 -0.015 0.000 0.852 35 S CB 3.527 66.719 63.200 -0.014 0.000 1.119 35 S HN -0.520 7.626 8.310 -0.019 0.153 0.465 36 c N 3.263 121.855 118.600 -0.013 0.000 2.311 36 c HA 0.109 4.832 4.570 -0.021 -0.166 0.357 36 c C 0.540 174.614 174.090 -0.027 0.000 1.086 36 c CA -0.061 56.260 56.329 -0.013 0.000 1.486 36 c CB -2.498 40.018 42.510 0.010 0.000 1.974 36 c HN 0.643 8.870 8.230 -0.006 0.000 0.508 37 K N 5.527 125.882 120.400 -0.076 0.000 2.276 37 K HA 0.199 4.477 4.320 -0.071 0.000 0.283 37 K C -0.755 175.730 176.600 -0.192 0.000 1.044 37 K CA -0.272 55.943 56.287 -0.120 0.000 0.944 37 K CB 2.274 34.680 32.500 -0.155 0.000 1.012 37 K HN 0.261 8.461 8.250 -0.083 0.000 0.472 38 c N 4.287 122.815 118.600 -0.120 0.000 2.405 38 c HA 0.278 4.961 4.570 -0.052 -0.145 0.365 38 c C 0.756 174.767 174.090 -0.131 0.000 1.233 38 c CA -0.510 55.772 56.329 -0.078 0.000 2.230 38 c CB 0.046 42.570 42.510 0.023 0.000 2.443 38 c HN 0.540 8.728 8.230 -0.070 0.000 0.556 39 Y N 1.833 122.147 120.300 0.022 0.000 2.471 39 Y HA -0.108 4.453 4.550 0.018 0.000 0.321 39 Y C 0.205 176.109 175.900 0.007 0.000 1.195 39 Y CA 0.303 58.411 58.100 0.014 0.000 1.272 39 Y CB -0.653 37.812 38.460 0.008 0.000 1.097 39 Y HN -0.035 8.418 8.280 0.288 0.000 0.507 40 G N -1.460 107.403 108.800 0.106 0.000 2.705 40 G HA2 -0.234 3.753 3.960 0.046 0.000 0.686 40 G HA3 -0.234 3.765 3.960 0.066 0.000 0.686 40 G C -1.968 172.967 174.900 0.057 0.000 1.285 40 G CA -0.518 44.623 45.100 0.068 0.000 0.800 40 G HN -0.287 7.929 8.290 0.072 0.117 0.611 41 c N 0.000 118.618 118.600 0.030 0.000 0.000 41 c HA 0.000 4.577 4.570 0.012 0.000 0.000 41 c CA 0.000 56.336 56.329 0.011 0.000 0.000 41 c CB 0.000 42.512 42.510 0.003 0.000 0.000 41 c HN 0.000 8.246 8.230 0.026 0.000 0.000