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 1lgh_1_E DATA FIRST_RESID 3 DATA SEQUENCE RSLSGLTEEE AIAVHDQFKT TFSAFIILAA VAHVLVWVWK PWF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.294 176.300 -0.010 0.000 0.893 3 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 3 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 4 S N 2.694 118.387 115.700 -0.011 0.000 2.713 4 S HA 0.378 nan 4.470 nan 0.000 0.277 4 S C 0.802 175.394 174.600 -0.014 0.000 1.168 4 S CA -0.662 57.529 58.200 -0.014 0.000 0.994 4 S CB 1.207 64.397 63.200 -0.017 0.000 1.054 4 S HN 0.110 8.414 8.310 -0.010 0.000 0.555 5 L N 0.683 121.896 121.223 -0.016 0.000 2.083 5 L HA -0.228 nan 4.340 nan 0.000 0.209 5 L C 0.850 177.712 176.870 -0.013 0.000 1.083 5 L CA 2.253 57.084 54.840 -0.015 0.000 0.752 5 L CB -0.193 41.856 42.059 -0.018 0.000 0.899 5 L HN 0.514 8.732 8.230 -0.019 0.000 0.433 6 S N -4.116 111.575 115.700 -0.015 0.000 2.501 6 S HA -0.074 nan 4.470 nan 0.000 0.220 6 S C 0.796 175.392 174.600 -0.007 0.000 0.997 6 S CA 0.346 58.539 58.200 -0.011 0.000 0.919 6 S CB 0.357 63.548 63.200 -0.014 0.000 0.778 6 S HN -0.421 7.865 8.310 -0.018 0.014 0.523 7 G N 0.726 109.521 108.800 -0.008 0.000 2.175 7 G HA2 -0.368 nan 3.960 nan 0.000 0.244 7 G HA3 -0.368 nan 3.960 nan 0.000 0.244 7 G C -0.969 173.928 174.900 -0.004 0.000 0.982 7 G CA -0.005 45.092 45.100 -0.005 0.000 0.641 7 G HN -0.454 7.674 8.290 -0.010 0.156 0.527 8 L N 0.947 122.167 121.223 -0.006 0.000 2.421 8 L HA 0.371 nan 4.340 nan 0.000 0.263 8 L C -0.276 176.591 176.870 -0.006 0.000 1.122 8 L CA -0.227 54.611 54.840 -0.004 0.000 0.804 8 L CB 0.429 42.486 42.059 -0.003 0.000 1.150 8 L HN -0.653 7.501 8.230 -0.008 0.071 0.457 9 T N -3.764 110.788 114.554 -0.003 0.000 2.918 9 T HA 0.281 nan 4.350 nan 0.000 0.283 9 T C 0.837 175.532 174.700 -0.007 0.000 1.001 9 T CA -1.614 60.483 62.100 -0.005 0.000 1.041 9 T CB 2.500 71.367 68.868 -0.002 0.000 1.028 9 T HN 0.387 8.993 8.240 -0.000 -0.366 0.511 10 E N 3.648 123.842 120.200 -0.011 0.000 2.171 10 E HA -0.477 nan 4.350 nan 0.000 0.197 10 E C 1.575 178.171 176.600 -0.008 0.000 0.997 10 E CA 4.343 60.734 56.400 -0.015 0.000 0.810 10 E CB -0.103 29.587 29.700 -0.017 0.000 0.738 10 E HN 0.705 9.059 8.360 -0.011 0.000 0.467 11 E N -2.241 117.958 120.200 -0.001 0.000 2.107 11 E HA -0.271 nan 4.350 nan 0.000 0.191 11 E C 2.619 179.226 176.600 0.012 0.000 0.982 11 E CA 3.097 59.501 56.400 0.006 0.000 0.809 11 E CB -0.574 29.130 29.700 0.006 0.000 0.756 11 E HN -0.219 8.111 8.360 -0.002 0.029 0.459 12 E N 0.502 120.708 120.200 0.010 0.000 2.072 12 E HA -0.311 nan 4.350 nan 0.000 0.191 12 E C 2.186 178.800 176.600 0.023 0.000 0.985 12 E CA 2.714 59.125 56.400 0.017 0.000 0.801 12 E CB -0.155 29.553 29.700 0.012 0.000 0.750 12 E HN -0.471 7.793 8.360 0.005 0.100 0.452 13 A N 0.189 123.015 122.820 0.010 0.000 1.873 13 A HA -0.282 nan 4.320 nan 0.000 0.218 13 A C 2.043 179.646 177.584 0.031 0.000 1.193 13 A CA 3.274 55.314 52.037 0.005 0.000 0.629 13 A CB -0.713 18.269 19.000 -0.030 0.000 0.826 13 A HN 0.213 8.363 8.150 0.001 0.000 0.447 14 I N -2.154 118.430 120.570 0.023 0.000 2.286 14 I HA -0.544 nan 4.170 nan 0.000 0.248 14 I C 1.979 178.143 176.117 0.079 0.000 1.115 14 I CA 3.722 65.051 61.300 0.048 0.000 1.392 14 I CB -0.211 37.804 38.000 0.025 0.000 1.065 14 I HN -0.337 7.878 8.210 0.008 0.000 0.418 15 A N -0.091 122.765 122.820 0.060 0.000 1.872 15 A HA -0.221 nan 4.320 nan 0.000 0.214 15 A C 2.107 179.739 177.584 0.081 0.000 1.187 15 A CA 3.334 55.407 52.037 0.061 0.000 0.614 15 A CB -0.778 18.248 19.000 0.043 0.000 0.826 15 A HN -0.422 7.648 8.150 0.044 0.106 0.442 16 V N -0.180 119.787 119.914 0.088 0.000 2.237 16 V HA -0.505 nan 4.120 nan 0.000 0.245 16 V C 1.744 177.932 176.094 0.156 0.000 1.046 16 V CA 5.118 67.484 62.300 0.111 0.000 1.007 16 V CB -0.831 31.051 31.823 0.098 0.000 0.638 16 V HN 0.221 8.455 8.190 0.074 0.000 0.445 17 H N -0.911 118.184 119.070 0.041 0.000 2.457 17 H HA -0.430 nan 4.556 nan 0.000 0.297 17 H C 1.861 177.244 175.328 0.091 0.000 1.092 17 H CA 3.899 59.961 56.048 0.024 0.000 1.309 17 H CB -0.119 29.612 29.762 -0.051 0.000 1.382 17 H HN 0.200 8.599 8.280 0.198 0.000 0.535 18 D N -1.409 119.065 120.400 0.124 0.000 2.103 18 D HA -0.288 nan 4.640 nan 0.000 0.199 18 D C 1.927 178.263 176.300 0.060 0.000 0.978 18 D CA 3.573 57.620 54.000 0.079 0.000 0.829 18 D CB 0.243 41.093 40.800 0.082 0.000 0.981 18 D HN -0.441 7.878 8.370 0.149 0.141 0.464 19 Q N -0.405 119.440 119.800 0.074 0.000 2.224 19 Q HA -0.239 nan 4.340 nan 0.000 0.203 19 Q C 1.942 177.983 176.000 0.070 0.000 0.970 19 Q CA 2.348 58.187 55.803 0.060 0.000 0.865 19 Q CB -0.363 28.406 28.738 0.051 0.000 0.922 19 Q HN -0.662 7.659 8.270 0.084 0.000 0.445 20 F N 1.374 121.279 119.950 -0.075 0.000 2.051 20 F HA -0.408 nan 4.527 nan 0.000 0.296 20 F C 1.190 176.944 175.800 -0.075 0.000 1.122 20 F CA 3.682 61.622 58.000 -0.100 0.000 1.201 20 F CB 0.126 39.002 39.000 -0.206 0.000 0.978 20 F HN 0.116 8.420 8.300 0.186 0.107 0.472 21 K N -2.147 118.346 120.400 0.155 0.000 2.113 21 K HA -0.481 nan 4.320 nan 0.000 0.208 21 K C 2.422 179.119 176.600 0.161 0.000 1.047 21 K CA 3.756 60.128 56.287 0.142 0.000 0.928 21 K CB -0.353 32.159 32.500 0.020 0.000 0.716 21 K HN -0.108 8.144 8.250 0.003 0.000 0.446 22 T N 1.766 116.377 114.554 0.094 0.000 2.668 22 T HA -0.193 nan 4.350 nan 0.000 0.262 22 T C 2.289 177.024 174.700 0.058 0.000 1.045 22 T CA 4.915 67.056 62.100 0.069 0.000 1.152 22 T CB -0.405 68.489 68.868 0.043 0.000 0.864 22 T HN -0.477 7.703 8.240 0.076 0.106 0.419 23 T N 5.496 120.063 114.554 0.022 0.000 2.788 23 T HA -0.244 nan 4.350 nan 0.000 0.268 23 T C 1.590 176.307 174.700 0.028 0.000 1.044 23 T CA 4.686 66.779 62.100 -0.011 0.000 1.139 23 T CB -0.568 68.251 68.868 -0.082 0.000 0.867 23 T HN -0.076 8.168 8.240 0.007 0.000 0.454 24 F N 1.762 121.624 119.950 -0.148 0.000 2.134 24 F HA -0.397 nan 4.527 nan 0.000 0.299 24 F C 0.875 176.733 175.800 0.096 0.000 1.097 24 F CA 3.448 61.414 58.000 -0.056 0.000 1.264 24 F CB 0.194 39.161 39.000 -0.055 0.000 1.001 24 F HN 0.409 8.756 8.300 0.078 0.000 0.479 25 S N 0.026 115.791 115.700 0.108 0.000 2.402 25 S HA -0.373 nan 4.470 nan 0.000 0.229 25 S C 1.894 176.461 174.600 -0.054 0.000 1.021 25 S CA 4.230 62.428 58.200 -0.003 0.000 0.974 25 S CB -0.590 62.654 63.200 0.073 0.000 0.800 25 S HN -0.313 8.038 8.310 0.216 0.089 0.484 26 A N 1.782 124.598 122.820 -0.006 0.000 1.930 26 A HA -0.198 nan 4.320 nan 0.000 0.217 26 A C 1.539 179.116 177.584 -0.011 0.000 1.175 26 A CA 2.815 54.848 52.037 -0.007 0.000 0.627 26 A CB -0.858 18.152 19.000 0.016 0.000 0.815 26 A HN -0.415 7.655 8.150 0.024 0.095 0.443 27 F N 0.450 120.293 119.950 -0.178 0.000 2.051 27 F HA -0.351 nan 4.527 nan 0.000 0.296 27 F C 1.359 177.013 175.800 -0.242 0.000 1.122 27 F CA 2.753 60.630 58.000 -0.204 0.000 1.201 27 F CB 0.370 39.220 39.000 -0.251 0.000 0.978 27 F HN -0.344 7.923 8.300 0.094 0.090 0.472 28 I N -1.311 118.939 120.570 -0.533 0.000 2.208 28 I HA -0.497 nan 4.170 nan 0.000 0.245 28 I C 2.248 178.135 176.117 -0.382 0.000 1.097 28 I CA 3.006 63.953 61.300 -0.588 0.000 1.363 28 I CB -1.122 36.588 38.000 -0.482 0.000 1.051 28 I HN 0.172 8.137 8.210 -0.407 0.000 0.413 29 I N -1.836 118.588 120.570 -0.242 0.000 2.439 29 I HA -0.300 nan 4.170 nan 0.000 0.251 29 I C 1.329 177.358 176.117 -0.146 0.000 1.139 29 I CA 3.666 64.872 61.300 -0.157 0.000 1.438 29 I CB -0.380 37.566 38.000 -0.090 0.000 1.085 29 I HN -0.430 7.654 8.210 -0.210 0.000 0.427 30 L N 0.097 121.224 121.223 -0.159 0.000 2.141 30 L HA -0.371 nan 4.340 nan 0.000 0.209 30 L C 2.176 178.960 176.870 -0.143 0.000 1.094 30 L CA 2.979 57.751 54.840 -0.113 0.000 0.763 30 L CB -0.947 41.069 42.059 -0.072 0.000 0.908 30 L HN -0.337 7.789 8.230 -0.173 0.000 0.437 31 A N -0.980 121.658 122.820 -0.302 0.000 1.930 31 A HA -0.329 nan 4.320 nan 0.000 0.217 31 A C 1.743 179.264 177.584 -0.105 0.000 1.175 31 A CA 3.076 54.949 52.037 -0.273 0.000 0.627 31 A CB -1.036 17.600 19.000 -0.607 0.000 0.815 31 A HN 0.400 8.193 8.150 -0.439 0.093 0.443 32 A N -1.640 121.073 122.820 -0.178 0.000 1.902 32 A HA -0.283 nan 4.320 nan 0.000 0.217 32 A C 2.073 179.671 177.584 0.023 0.000 1.181 32 A CA 3.179 55.152 52.037 -0.107 0.000 0.623 32 A CB -0.678 18.248 19.000 -0.123 0.000 0.818 32 A HN -0.243 7.681 8.150 -0.241 0.082 0.443 33 V N -0.836 119.080 119.914 0.004 0.000 2.287 33 V HA -0.489 nan 4.120 nan 0.000 0.248 33 V C 1.858 178.008 176.094 0.092 0.000 1.053 33 V CA 4.255 66.579 62.300 0.039 0.000 1.027 33 V CB -1.160 30.669 31.823 0.010 0.000 0.646 33 V HN -0.144 8.020 8.190 -0.043 0.000 0.447 34 A N -1.344 121.534 122.820 0.095 0.000 1.908 34 A HA -0.373 nan 4.320 nan 0.000 0.218 34 A C 2.003 179.688 177.584 0.168 0.000 1.181 34 A CA 3.336 55.437 52.037 0.106 0.000 0.627 34 A CB -0.742 18.304 19.000 0.076 0.000 0.818 34 A HN -0.040 8.146 8.150 0.059 0.000 0.445 35 H N -2.117 117.015 119.070 0.103 0.000 2.389 35 H HA -0.226 nan 4.556 nan 0.000 0.299 35 H C 2.709 178.253 175.328 0.360 0.000 1.081 35 H CA 3.992 60.190 56.048 0.250 0.000 1.345 35 H CB -0.221 29.679 29.762 0.229 0.000 1.393 35 H HN -0.292 8.157 8.280 0.425 0.087 0.520 36 V N 0.877 120.987 119.914 0.327 0.000 2.307 36 V HA -0.414 nan 4.120 nan 0.000 0.245 36 V C 1.626 177.894 176.094 0.291 0.000 1.045 36 V CA 4.811 67.266 62.300 0.257 0.000 1.024 36 V CB -0.905 30.999 31.823 0.136 0.000 0.651 36 V HN -0.147 8.107 8.190 0.261 0.093 0.449 37 L N -2.065 119.293 121.223 0.224 0.000 2.042 37 L HA -0.471 nan 4.340 nan 0.000 0.210 37 L C 2.407 179.446 176.870 0.282 0.000 1.076 37 L CA 3.423 58.381 54.840 0.198 0.000 0.749 37 L CB -0.924 41.206 42.059 0.118 0.000 0.893 37 L HN -0.234 8.109 8.230 0.188 0.000 0.432 38 V N -1.114 119.002 119.914 0.337 0.000 2.307 38 V HA -0.366 nan 4.120 nan 0.000 0.245 38 V C 1.431 177.837 176.094 0.520 0.000 1.045 38 V CA 4.569 67.142 62.300 0.456 0.000 1.024 38 V CB -0.691 31.352 31.823 0.368 0.000 0.651 38 V HN -0.424 7.945 8.190 0.298 0.000 0.449 39 W N -0.112 121.401 121.300 0.356 0.000 2.342 39 W HA -0.429 nan 4.660 nan 0.000 0.297 39 W C 1.567 178.106 176.519 0.034 0.000 1.213 39 W CA 3.987 61.374 57.345 0.071 0.000 1.251 39 W CB 0.015 29.405 29.460 -0.116 0.000 1.136 39 W HN -0.135 8.489 8.180 0.739 0.000 0.526 40 V N -1.698 118.411 119.914 0.324 0.000 2.515 40 V HA -0.302 nan 4.120 nan 0.000 0.250 40 V C 1.012 177.200 176.094 0.156 0.000 1.058 40 V CA 3.355 65.784 62.300 0.214 0.000 1.064 40 V CB -0.579 31.377 31.823 0.222 0.000 0.675 40 V HN -0.165 8.256 8.190 0.412 0.016 0.461 41 W N 0.213 121.519 121.300 0.010 0.000 2.481 41 W HA -0.124 nan 4.660 nan 0.000 0.293 41 W C 0.014 176.488 176.519 -0.076 0.000 1.201 41 W CA 0.793 58.126 57.345 -0.020 0.000 1.328 41 W CB 1.223 30.687 29.460 0.008 0.000 1.112 41 W HN -0.731 7.552 8.180 0.386 0.129 0.546 42 K N -0.676 119.491 120.400 -0.390 0.000 2.767 42 K HA 0.235 nan 4.320 nan 0.000 0.286 42 K C -2.700 173.577 176.600 -0.539 0.000 1.177 42 K CA -1.875 54.016 56.287 -0.660 0.000 1.078 42 K CB 1.431 33.240 32.500 -1.153 0.000 1.358 42 K HN -0.351 7.745 8.250 -0.083 0.104 0.531 43 P HA -0.044 nan 4.420 nan 0.000 0.266 43 P C -1.587 175.213 177.300 -0.833 0.000 1.195 43 P CA -0.270 61.906 63.100 -1.541 0.000 0.768 43 P CB 0.310 30.828 31.700 -1.970 0.000 0.838 44 W N -1.594 119.304 121.300 -0.669 0.000 3.278 44 W HA 0.277 nan 4.660 nan 0.000 0.308 44 W C -1.844 174.382 176.519 -0.489 0.000 1.253 44 W CA -0.425 56.633 57.345 -0.478 0.000 1.759 44 W CB 0.331 29.530 29.460 -0.435 0.000 1.093 44 W HN 0.006 7.329 8.180 -1.430 0.000 0.648 45 F N 0.000 119.760 119.950 -0.317 0.000 2.286 45 F HA 0.000 nan 4.527 nan 0.000 0.279 45 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 45 F CB 0.000 39.097 39.000 0.163 0.000 1.145 45 F HN 0.000 7.715 8.300 -0.852 0.074 0.574