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 1qlo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSWALEMADT FLDNMRVGPR TYADVRDEIN KRGR 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 M HA 0.000 4.490 4.480 0.016 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 S N 0.031 115.782 115.700 0.085 0.000 3.410 2 S HA -0.289 4.264 4.470 0.140 0.000 0.640 2 S C -0.600 174.130 174.600 0.217 0.000 2.552 2 S CA 0.393 58.673 58.200 0.134 0.000 2.728 2 S CB -0.035 63.224 63.200 0.099 0.000 0.329 2 S HN -0.147 8.209 8.310 0.076 0.000 1.792 3 W N 2.994 124.288 121.300 -0.010 0.000 2.269 3 W HA -0.078 4.572 4.660 -0.017 0.000 0.402 3 W C -1.013 175.493 176.519 -0.021 0.000 0.654 3 W CA -1.336 56.000 57.345 -0.016 0.000 2.299 3 W CB -1.251 28.201 29.460 -0.015 0.000 1.621 3 W HN 0.046 8.416 8.180 0.316 0.000 0.677 4 A N -2.439 120.389 122.820 0.014 0.000 2.799 4 A HA -0.484 3.817 4.320 -0.032 0.000 0.287 4 A C -0.082 177.520 177.584 0.029 0.000 1.484 4 A CA 0.737 52.753 52.037 -0.035 0.000 0.813 4 A CB -1.687 17.223 19.000 -0.151 0.000 1.009 4 A HN -0.440 7.652 8.150 0.019 0.070 0.545 5 L N -2.272 119.003 121.223 0.087 0.000 2.005 5 L HA -0.477 3.926 4.340 0.105 0.000 0.207 5 L C 1.451 178.359 176.870 0.064 0.000 1.072 5 L CA 3.120 58.016 54.840 0.092 0.000 0.744 5 L CB -0.314 41.805 42.059 0.101 0.000 0.895 5 L HN -0.005 8.269 8.230 0.108 0.021 0.433 6 E N -1.633 118.598 120.200 0.051 0.000 2.233 6 E HA -0.434 3.944 4.350 0.047 0.000 0.199 6 E C 1.753 178.381 176.600 0.047 0.000 1.004 6 E CA 2.877 59.303 56.400 0.044 0.000 0.819 6 E CB -0.938 28.782 29.700 0.034 0.000 0.738 6 E HN 0.217 8.608 8.360 0.052 0.000 0.478 7 M N -2.289 117.333 119.600 0.036 0.000 2.287 7 M HA -0.116 4.397 4.480 0.056 0.000 0.266 7 M C 1.981 178.327 176.300 0.076 0.000 1.079 7 M CA 2.515 57.839 55.300 0.039 0.000 1.146 7 M CB -0.045 32.547 32.600 -0.013 0.000 1.374 7 M HN -0.851 7.312 8.290 0.026 0.142 0.435 8 A N 0.215 123.070 122.820 0.058 0.000 1.940 8 A HA -0.405 3.971 4.320 0.092 0.000 0.219 8 A C 1.763 179.447 177.584 0.166 0.000 1.176 8 A CA 3.442 55.542 52.037 0.104 0.000 0.631 8 A CB -1.034 18.017 19.000 0.085 0.000 0.814 8 A HN 0.010 8.094 8.150 0.038 0.089 0.446 9 D N -1.764 118.706 120.400 0.116 0.000 2.078 9 D HA -0.273 4.424 4.640 0.095 0.000 0.193 9 D C 2.481 178.845 176.300 0.108 0.000 0.990 9 D CA 3.653 57.712 54.000 0.098 0.000 0.827 9 D CB -0.477 40.364 40.800 0.069 0.000 0.975 9 D HN -0.004 8.410 8.370 0.092 0.011 0.451 10 T N 2.282 116.901 114.554 0.108 0.000 2.946 10 T HA -0.263 4.125 4.350 0.065 0.000 0.271 10 T C 1.527 176.308 174.700 0.136 0.000 1.104 10 T CA 3.891 66.050 62.100 0.099 0.000 1.114 10 T CB -0.365 68.558 68.868 0.093 0.000 0.867 10 T HN -0.729 7.571 8.240 0.099 0.000 0.513 11 F N 3.255 123.213 119.950 0.014 0.000 2.094 11 F HA -0.223 4.309 4.527 0.009 0.000 0.291 11 F C 0.723 176.530 175.800 0.013 0.000 1.109 11 F CA 3.510 61.517 58.000 0.012 0.000 1.221 11 F CB 0.069 39.075 39.000 0.012 0.000 1.014 11 F HN -0.553 7.743 8.300 0.292 0.179 0.473 12 L N -2.520 118.774 121.223 0.119 0.000 2.187 12 L HA -0.357 3.956 4.340 -0.046 0.000 0.213 12 L C 2.666 179.509 176.870 -0.044 0.000 1.100 12 L CA 3.228 58.075 54.840 0.011 0.000 0.765 12 L CB -0.487 41.616 42.059 0.074 0.000 0.904 12 L HN -0.189 8.192 8.230 0.251 0.000 0.437 13 D N 0.344 120.732 120.400 -0.019 0.000 2.097 13 D HA -0.183 4.446 4.640 -0.018 0.000 0.197 13 D C 0.833 177.094 176.300 -0.066 0.000 0.984 13 D CA 3.084 57.069 54.000 -0.025 0.000 0.826 13 D CB 0.126 40.928 40.800 0.003 0.000 0.973 13 D HN -0.122 8.231 8.370 0.023 0.031 0.460 14 N N -2.299 116.336 118.700 -0.109 0.000 2.453 14 N HA 0.194 4.874 4.740 -0.101 0.000 0.270 14 N C -0.918 174.428 175.510 -0.274 0.000 1.195 14 N CA -0.587 52.379 53.050 -0.139 0.000 0.902 14 N CB 0.674 39.105 38.487 -0.092 0.000 1.186 14 N HN -0.619 7.698 8.380 -0.105 0.000 0.510 15 M N 0.976 120.383 119.600 -0.322 0.000 3.607 15 M HA -0.026 4.032 4.480 -0.703 0.000 0.206 15 M C -0.696 175.461 176.300 -0.240 0.000 1.314 15 M CA -1.304 53.727 55.300 -0.449 0.000 1.526 15 M CB -1.866 30.494 32.600 -0.400 0.000 1.101 15 M HN -0.716 7.266 8.290 -0.229 0.170 0.539 16 R N 3.614 124.004 120.500 -0.185 0.000 4.518 16 R HA -0.038 4.246 4.340 -0.094 0.000 0.243 16 R C -0.948 175.293 176.300 -0.099 0.000 1.720 16 R CA -0.055 55.978 56.100 -0.112 0.000 1.526 16 R CB -1.447 28.803 30.300 -0.083 0.000 1.425 16 R HN -0.302 7.756 8.270 -0.199 0.093 0.787 17 V N -3.248 116.604 119.914 -0.104 0.000 4.349 17 V HA -0.421 3.667 4.120 -0.053 0.000 0.247 17 V C -0.826 175.227 176.094 -0.070 0.000 0.442 17 V CA 0.837 63.096 62.300 -0.068 0.000 0.865 17 V CB -2.305 29.490 31.823 -0.046 0.000 0.887 17 V HN -0.133 7.911 8.190 -0.125 0.071 1.302 18 G N -1.539 107.198 108.800 -0.107 0.000 2.846 18 G HA2 -0.222 3.711 3.960 -0.044 0.000 0.660 18 G HA3 -0.222 3.676 3.960 -0.102 0.000 0.660 18 G C -2.952 171.902 174.900 -0.077 0.000 1.464 18 G CA -1.012 44.040 45.100 -0.081 0.000 0.891 18 G HN -0.233 7.928 8.290 -0.161 0.032 0.552 19 P HA 0.238 nan 4.420 nan 0.000 0.276 19 P C -1.341 175.886 177.300 -0.121 0.000 1.252 19 P CA -0.797 62.240 63.100 -0.106 0.000 0.802 19 P CB 0.585 32.210 31.700 -0.125 0.000 1.035 20 R N 0.069 120.477 120.500 -0.153 0.000 2.493 20 R HA 0.153 4.427 4.340 -0.111 0.000 0.177 20 R C -0.347 175.839 176.300 -0.191 0.000 0.861 20 R CA 0.265 56.285 56.100 -0.134 0.000 1.083 20 R CB 1.654 31.899 30.300 -0.090 0.000 1.328 20 R HN 0.391 8.557 8.270 -0.173 0.000 0.615 21 T N -2.218 112.192 114.554 -0.240 0.000 2.749 21 T HA 0.249 4.371 4.350 -0.380 0.000 0.310 21 T C -0.759 173.753 174.700 -0.312 0.000 1.496 21 T CA -0.922 61.008 62.100 -0.283 0.000 1.006 21 T CB 1.106 69.904 68.868 -0.116 0.000 1.457 21 T HN -0.505 7.635 8.240 -0.207 -0.024 0.497 22 Y N 0.023 120.321 120.300 -0.003 0.000 2.479 22 Y HA -0.131 4.417 4.550 -0.004 0.000 0.283 22 Y C 1.733 177.631 175.900 -0.003 0.000 1.109 22 Y CA 1.858 59.956 58.100 -0.003 0.000 1.239 22 Y CB -0.572 37.887 38.460 -0.002 0.000 1.108 22 Y HN 0.159 8.385 8.280 -0.091 0.000 0.548 23 A N -0.020 122.883 122.820 0.139 0.000 1.933 23 A HA -0.242 4.128 4.320 0.084 0.000 0.218 23 A C 1.603 179.217 177.584 0.050 0.000 1.175 23 A CA 3.177 55.261 52.037 0.079 0.000 0.628 23 A CB -1.307 17.725 19.000 0.052 0.000 0.814 23 A HN 0.298 8.522 8.150 0.123 0.000 0.444 24 D N -1.983 118.435 120.400 0.031 0.000 2.121 24 D HA -0.134 4.803 4.640 0.014 -0.288 0.209 24 D C 2.368 178.681 176.300 0.022 0.000 0.981 24 D CA 2.080 56.089 54.000 0.014 0.000 0.875 24 D CB -0.915 39.881 40.800 -0.007 0.000 1.016 24 D HN -0.036 8.334 8.370 0.023 0.014 0.452 25 V N 0.237 120.162 119.914 0.018 0.000 2.428 25 V HA -0.481 3.648 4.120 0.014 0.000 0.255 25 V C 1.848 177.972 176.094 0.050 0.000 1.080 25 V CA 2.987 65.304 62.300 0.029 0.000 1.083 25 V CB -0.576 31.266 31.823 0.032 0.000 0.665 25 V HN -0.388 7.802 8.190 -0.000 0.000 0.461 26 R N -0.995 119.549 120.500 0.073 0.000 2.062 26 R HA -0.338 4.038 4.340 0.060 0.000 0.229 26 R C 1.720 178.042 176.300 0.036 0.000 1.128 26 R CA 3.242 59.380 56.100 0.063 0.000 0.960 26 R CB -0.068 30.278 30.300 0.077 0.000 0.855 26 R HN -0.295 8.000 8.270 0.088 0.028 0.432 27 D N -1.364 119.055 120.400 0.031 0.000 2.309 27 D HA -0.196 4.746 4.640 0.018 -0.291 0.212 27 D C 2.237 178.545 176.300 0.015 0.000 0.968 27 D CA 2.300 56.312 54.000 0.020 0.000 0.882 27 D CB -1.096 39.714 40.800 0.016 0.000 0.918 27 D HN -0.291 8.030 8.370 0.037 0.072 0.503 28 E N -0.040 120.170 120.200 0.016 0.000 2.150 28 E HA -0.240 4.114 4.350 0.007 0.000 0.193 28 E C 1.310 177.916 176.600 0.010 0.000 0.985 28 E CA 2.507 58.913 56.400 0.011 0.000 0.814 28 E CB 0.165 29.870 29.700 0.010 0.000 0.752 28 E HN -0.565 7.634 8.360 0.021 0.174 0.466 29 I N -3.803 116.775 120.570 0.013 0.000 3.616 29 I HA -0.142 4.033 4.170 0.008 0.000 0.306 29 I C -0.202 175.920 176.117 0.008 0.000 1.232 29 I CA 1.283 62.589 61.300 0.010 0.000 1.182 29 I CB -1.492 36.515 38.000 0.012 0.000 1.007 29 I HN -0.385 7.723 8.210 0.018 0.112 0.479 30 N N -0.671 118.034 118.700 0.007 0.000 2.724 30 N HA 0.073 4.816 4.740 0.005 0.000 0.226 30 N C 1.509 177.022 175.510 0.004 0.000 1.030 30 N CA 1.497 54.550 53.050 0.006 0.000 1.038 30 N CB 1.060 39.551 38.487 0.007 0.000 1.475 30 N HN -0.583 7.665 8.380 0.008 0.138 0.472 31 K N -0.031 120.371 120.400 0.004 0.000 2.296 31 K HA -0.103 4.218 4.320 0.002 0.000 0.200 31 K C 1.006 177.607 176.600 0.002 0.000 1.048 31 K CA 1.385 57.674 56.287 0.003 0.000 0.966 31 K CB 0.261 32.762 32.500 0.003 0.000 0.754 31 K HN -0.689 7.564 8.250 0.005 0.000 0.466 32 R N 0.627 121.129 120.500 0.003 0.000 3.534 32 R HA 0.130 4.471 4.340 0.001 0.000 0.312 32 R C 0.330 176.631 176.300 0.002 0.000 1.419 32 R CA -1.063 55.038 56.100 0.002 0.000 1.262 32 R CB -0.402 29.899 30.300 0.002 0.000 1.437 32 R HN -0.546 7.692 8.270 0.004 0.034 0.627 33 G N -0.339 108.462 108.800 0.002 0.000 2.529 33 G HA2 -0.080 3.881 3.960 0.002 0.000 0.234 33 G HA3 -0.080 3.882 3.960 0.003 0.000 0.234 33 G C -0.976 173.925 174.900 0.001 0.000 1.527 33 G CA -0.483 44.618 45.100 0.002 0.000 1.062 33 G HN -0.510 7.705 8.290 0.002 0.077 0.558 34 R N 0.000 120.501 120.500 0.001 0.000 2.786 34 R HA 0.000 4.341 4.340 0.001 0.000 0.208 34 R CA 0.000 56.100 56.100 0.001 0.000 0.921 34 R CB 0.000 30.300 30.300 0.001 0.000 0.687 34 R HN 0.000 8.271 8.270 0.001 0.000 0.535