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 1lgl_5_A DATA FIRST_RESID 1 DATA SEQUENCE RPTDIKcSES YQcFPVcKSR FGKTNGRcVN GFcDcF 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 R HA 0.000 4.301 4.340 -0.065 0.000 0.208 1 R C 0.000 176.252 176.300 -0.081 0.000 0.893 1 R CA 0.000 56.030 56.100 -0.116 0.000 0.921 1 R CB 0.000 30.187 30.300 -0.189 0.000 0.687 2 P HA 0.277 4.736 4.420 0.015 -0.030 0.275 2 P C -0.650 176.629 177.300 -0.035 0.000 1.228 2 P CA -0.616 62.474 63.100 -0.016 0.000 0.786 2 P CB 0.574 32.268 31.700 -0.010 0.000 0.927 3 T N 0.442 114.998 114.554 0.002 0.000 2.604 3 T HA 0.282 4.619 4.350 -0.023 0.000 0.267 3 T C -1.111 173.562 174.700 -0.045 0.000 0.923 3 T CA -1.544 60.560 62.100 0.006 0.000 1.077 3 T CB 2.035 70.954 68.868 0.085 0.000 1.392 3 T HN -0.126 8.141 8.240 0.047 0.000 0.531 4 D N -0.897 119.487 120.400 -0.026 0.000 2.599 4 D HA 0.180 4.561 4.640 -0.431 0.000 0.249 4 D C -0.872 175.538 176.300 0.182 0.000 1.313 4 D CA -0.697 53.227 54.000 -0.127 0.000 0.815 4 D CB -0.154 40.530 40.800 -0.192 0.000 1.077 4 D HN 0.066 8.455 8.370 0.032 0.000 0.492 5 I N 3.462 124.164 120.570 0.219 0.000 2.406 5 I HA -0.169 4.102 4.170 0.168 0.000 0.293 5 I C -0.687 175.585 176.117 0.258 0.000 1.101 5 I CA 0.435 61.859 61.300 0.207 0.000 1.334 5 I CB -0.180 37.914 38.000 0.157 0.000 1.421 5 I HN -0.375 7.888 8.210 0.181 0.056 0.513 6 K N 7.286 127.816 120.400 0.216 0.000 2.355 6 K HA 0.108 4.598 4.320 -0.017 -0.180 0.270 6 K C -0.451 176.127 176.600 -0.037 0.000 1.003 6 K CA -0.076 56.245 56.287 0.056 0.000 0.957 6 K CB 0.488 32.999 32.500 0.019 0.000 0.939 6 K HN 0.036 8.397 8.250 0.186 0.000 0.482 7 c N -1.455 117.062 118.600 -0.138 0.000 3.285 7 c HA 0.543 5.046 4.570 -0.112 0.000 0.325 7 c C -0.831 173.165 174.090 -0.158 0.000 1.304 7 c CA -2.182 54.072 56.329 -0.126 0.000 1.319 7 c CB 3.170 45.624 42.510 -0.094 0.000 1.640 7 c HN 0.036 8.107 8.230 -0.263 0.000 0.477 8 S N 0.592 116.206 115.700 -0.142 0.000 2.483 8 S HA -0.063 4.338 4.470 -0.116 0.000 0.221 8 S C 0.464 175.006 174.600 -0.097 0.000 1.030 8 S CA 1.494 59.627 58.200 -0.111 0.000 0.925 8 S CB 1.231 64.387 63.200 -0.073 0.000 0.795 8 S HN 0.559 9.131 8.310 -0.155 -0.355 0.511 9 E N -1.512 118.591 120.200 -0.163 0.000 2.433 9 E HA 0.248 4.574 4.350 -0.040 0.000 0.278 9 E C -0.568 175.911 176.600 -0.201 0.000 0.976 9 E CA -0.950 55.363 56.400 -0.145 0.000 0.793 9 E CB 3.118 32.756 29.700 -0.102 0.000 1.311 9 E HN -0.776 7.654 8.360 -0.225 -0.206 0.460 10 S N 0.609 116.287 115.700 -0.036 0.000 2.425 10 S HA -0.052 4.433 4.470 0.025 0.000 0.225 10 S C 1.228 175.870 174.600 0.070 0.000 1.024 10 S CA 2.921 61.147 58.200 0.043 0.000 0.951 10 S CB 0.331 63.602 63.200 0.119 0.000 0.796 10 S HN 0.590 8.943 8.310 0.073 0.000 0.498 11 Y N -1.501 118.867 120.300 0.113 0.000 2.571 11 Y HA -0.110 4.580 4.550 0.234 0.000 0.294 11 Y C 0.454 176.457 175.900 0.172 0.000 1.141 11 Y CA 0.689 58.890 58.100 0.168 0.000 1.308 11 Y CB -1.564 36.962 38.460 0.111 0.000 1.002 11 Y HN -0.078 8.340 8.280 0.231 0.000 0.551 12 Q N -1.429 118.058 119.800 -0.523 0.000 2.187 12 Q HA -0.155 4.049 4.340 -0.226 0.000 0.199 12 Q C 1.602 177.545 176.000 -0.095 0.000 0.957 12 Q CA 2.459 58.057 55.803 -0.341 0.000 0.857 12 Q CB 0.389 28.860 28.738 -0.445 0.000 0.929 12 Q HN -0.279 7.398 8.270 -0.732 0.155 0.453 13 c N -1.107 117.478 118.600 -0.026 0.000 2.507 13 c HA -0.037 4.538 4.570 0.009 0.000 0.280 13 c C 1.721 175.850 174.090 0.066 0.000 1.345 13 c CA 2.447 58.797 56.329 0.035 0.000 1.736 13 c CB -1.292 41.262 42.510 0.073 0.000 2.060 13 c HN -0.113 7.944 8.230 -0.027 0.157 0.498 14 F N 1.324 121.276 119.950 0.004 0.000 2.095 14 F HA -0.288 4.296 4.527 -0.039 -0.080 0.298 14 F C -1.113 174.684 175.800 -0.004 0.000 1.104 14 F CA 3.634 61.630 58.000 -0.005 0.000 1.232 14 F CB -2.822 36.193 39.000 0.025 0.000 0.987 14 F HN -0.312 8.160 8.300 0.287 0.000 0.475 15 P HA -0.156 3.557 4.420 -1.179 0.000 0.221 15 P C 1.297 178.376 177.300 -0.368 0.000 1.155 15 P CA 2.523 65.124 63.100 -0.833 0.000 0.812 15 P CB -0.389 30.978 31.700 -0.554 0.000 0.801 16 V N -0.622 119.166 119.914 -0.209 0.000 2.407 16 V HA -0.536 3.496 4.120 -0.147 0.000 0.248 16 V C 1.843 177.875 176.094 -0.103 0.000 1.055 16 V CA 4.231 66.454 62.300 -0.128 0.000 1.049 16 V CB 0.023 31.808 31.823 -0.062 0.000 0.662 16 V HN -0.525 7.482 8.190 -0.168 0.082 0.455 17 c N -1.795 116.786 118.600 -0.032 0.000 2.475 17 c HA -0.267 4.476 4.570 0.289 0.000 0.279 17 c C 1.790 175.899 174.090 0.031 0.000 1.322 17 c CA 3.000 59.399 56.329 0.117 0.000 1.734 17 c CB -2.072 40.519 42.510 0.134 0.000 2.005 17 c HN 0.446 8.534 8.230 -0.058 0.107 0.495 18 K N 0.371 120.715 120.400 -0.093 0.000 2.148 18 K HA -0.250 4.207 4.320 -0.022 -0.150 0.204 18 K C 2.548 179.086 176.600 -0.103 0.000 1.050 18 K CA 3.036 59.266 56.287 -0.095 0.000 0.942 18 K CB -0.171 32.224 32.500 -0.174 0.000 0.724 18 K HN -0.214 7.846 8.250 -0.191 0.076 0.446 19 S N -1.328 114.282 115.700 -0.151 0.000 2.345 19 S HA -0.186 4.212 4.470 -0.120 0.000 0.219 19 S C 1.607 176.110 174.600 -0.162 0.000 1.031 19 S CA 2.622 60.734 58.200 -0.145 0.000 0.984 19 S CB 0.056 63.161 63.200 -0.158 0.000 0.874 19 S HN -0.076 7.923 8.310 -0.184 0.201 0.451 20 R N -0.223 120.129 120.500 -0.246 0.000 2.052 20 R HA -0.106 4.037 4.340 -0.328 0.000 0.224 20 R C 1.756 177.823 176.300 -0.388 0.000 1.149 20 R CA 2.693 58.529 56.100 -0.440 0.000 0.962 20 R CB 0.679 30.483 30.300 -0.827 0.000 0.856 20 R HN -0.219 7.807 8.270 -0.231 0.105 0.433 21 F N -4.650 115.280 119.950 -0.034 0.000 2.714 21 F HA 0.132 4.649 4.527 -0.017 0.000 0.294 21 F C 0.463 176.249 175.800 -0.023 0.000 1.120 21 F CA 0.013 58.000 58.000 -0.022 0.000 1.398 21 F CB 0.968 39.958 39.000 -0.017 0.000 1.120 21 F HN -0.495 7.738 8.300 -0.112 0.000 0.589 22 G N -1.146 107.719 108.800 0.109 0.000 2.160 22 G HA2 -0.437 3.721 3.960 0.019 0.000 0.244 22 G HA3 -0.437 3.553 3.960 0.050 0.000 0.244 22 G C -0.478 174.460 174.900 0.064 0.000 1.022 22 G CA 0.227 45.361 45.100 0.057 0.000 0.741 22 G HN -0.083 8.243 8.290 0.059 0.000 0.508 23 K N -0.617 119.834 120.400 0.085 0.000 2.090 23 K HA 0.224 4.559 4.320 0.026 0.000 0.250 23 K C 1.073 177.665 176.600 -0.013 0.000 1.004 23 K CA -1.290 55.014 56.287 0.029 0.000 0.919 23 K CB 1.004 33.514 32.500 0.017 0.000 1.045 23 K HN -0.759 7.554 8.250 0.137 0.019 0.471 24 T N 0.203 114.712 114.554 -0.075 0.000 2.857 24 T HA -0.190 4.171 4.350 0.019 0.000 0.266 24 T C 0.313 174.967 174.700 -0.077 0.000 1.048 24 T CA 2.215 64.280 62.100 -0.058 0.000 1.139 24 T CB 0.646 69.477 68.868 -0.061 0.000 0.874 24 T HN 0.127 8.303 8.240 -0.105 0.000 0.455 25 N N 0.333 118.821 118.700 -0.354 0.000 3.046 25 N HA 0.014 4.830 4.740 0.126 0.000 0.243 25 N C -2.907 172.222 175.510 -0.635 0.000 1.452 25 N CA 0.277 53.103 53.050 -0.373 0.000 0.882 25 N CB 2.212 40.398 38.487 -0.502 0.000 1.425 25 N HN -0.200 7.860 8.380 -0.534 0.000 0.517 26 G N -1.976 106.723 108.800 -0.169 0.000 2.672 26 G HA2 0.677 4.806 3.960 0.072 0.000 0.292 26 G HA3 0.677 4.693 3.960 0.093 0.000 0.292 26 G C -2.465 172.589 174.900 0.256 0.000 1.375 26 G CA -0.293 44.843 45.100 0.061 0.000 0.890 26 G HN 0.199 8.517 8.290 0.047 0.000 0.476 27 R N -3.235 117.447 120.500 0.302 0.000 2.698 27 R HA 0.352 4.804 4.340 0.188 0.000 0.275 27 R C -2.309 174.076 176.300 0.141 0.000 1.001 27 R CA -2.162 54.072 56.100 0.223 0.000 0.896 27 R CB 3.151 33.593 30.300 0.237 0.000 1.218 27 R HN 0.238 8.691 8.270 0.306 0.000 0.462 28 c N 3.398 122.051 118.600 0.088 0.000 2.252 28 c HA 0.128 4.843 4.570 0.067 -0.105 0.342 28 c C -0.613 173.507 174.090 0.051 0.000 1.110 28 c CA -0.208 56.151 56.329 0.051 0.000 1.581 28 c CB -1.710 40.798 42.510 -0.004 0.000 2.087 28 c HN 0.188 8.467 8.230 0.081 0.000 0.500 29 V N 9.273 129.237 119.914 0.082 0.000 2.368 29 V HA -0.013 4.140 4.120 0.056 0.000 0.266 29 V C -0.653 175.504 176.094 0.105 0.000 1.045 29 V CA -0.641 61.709 62.300 0.083 0.000 0.899 29 V CB 0.492 32.368 31.823 0.088 0.000 1.006 29 V HN 0.867 9.124 8.190 0.112 0.000 0.470 30 N N 9.021 127.754 118.700 0.055 0.000 2.727 30 N HA -0.317 4.430 4.740 0.012 0.000 0.249 30 N C -0.624 174.849 175.510 -0.061 0.000 1.048 30 N CA 0.971 54.049 53.050 0.047 0.000 0.714 30 N CB -1.397 37.168 38.487 0.131 0.000 0.959 30 N HN 0.923 9.323 8.380 0.033 0.000 0.544 31 G N -7.931 100.770 108.800 -0.167 0.000 2.143 31 G HA2 -0.458 3.470 3.960 -0.285 0.000 0.249 31 G HA3 -0.458 3.163 3.960 -0.565 0.000 0.249 31 G C -1.180 173.291 174.900 -0.715 0.000 0.981 31 G CA 0.109 44.948 45.100 -0.434 0.000 0.665 31 G HN 0.195 8.420 8.290 -0.080 0.017 0.528 32 F N -1.927 118.029 119.950 0.011 0.000 2.578 32 F HA 0.521 5.222 4.527 0.014 -0.165 0.311 32 F C -1.031 174.786 175.800 0.028 0.000 1.094 32 F CA -2.441 55.569 58.000 0.017 0.000 0.923 32 F CB 3.284 42.294 39.000 0.017 0.000 1.230 32 F HN -0.538 7.621 8.300 0.057 0.175 0.450 33 c N 1.878 120.615 118.600 0.228 0.000 2.637 33 c HA -0.012 4.747 4.570 0.129 -0.112 0.418 33 c C -0.676 173.505 174.090 0.151 0.000 1.319 33 c CA 0.528 56.951 56.329 0.157 0.000 1.949 33 c CB -0.492 42.105 42.510 0.146 0.000 2.639 33 c HN 0.707 9.093 8.230 0.261 0.000 0.594 34 D N 4.478 124.966 120.400 0.146 0.000 2.481 34 D HA 0.487 5.322 4.640 0.086 -0.143 0.246 34 D C -1.157 175.266 176.300 0.205 0.000 1.109 34 D CA -0.800 53.281 54.000 0.134 0.000 0.845 34 D CB 2.938 43.811 40.800 0.120 0.000 1.160 34 D HN 0.622 8.981 8.370 0.158 0.106 0.534 35 c N 5.358 124.028 118.600 0.116 0.000 2.398 35 c HA 0.447 5.177 4.570 0.103 -0.098 0.364 35 c C -0.501 173.701 174.090 0.187 0.000 1.219 35 c CA -0.459 55.924 56.329 0.090 0.000 2.312 35 c CB 0.960 43.457 42.510 -0.021 0.000 2.428 35 c HN 0.648 8.887 8.230 0.016 0.000 0.564 36 F N 0.000 119.958 119.950 0.013 0.000 2.286 36 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 36 F CA 0.000 58.003 58.000 0.005 0.000 1.383 36 F CB 0.000 39.004 39.000 0.007 0.000 1.145 36 F HN 0.000 8.075 8.300 -0.376 0.000 0.574