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 1hly_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVIDVKcTSP KQcLPPcKAQ FGIRAGAKcM NGKcKcYPH 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 T HA 0.000 4.203 4.350 -0.244 0.000 0.228 1 T C 0.000 174.458 174.700 -0.403 0.000 1.109 1 T CA 0.000 61.859 62.100 -0.402 0.000 1.349 1 T CB 0.000 68.398 68.868 -0.784 0.000 0.612 2 V N -0.091 119.629 119.914 -0.324 0.000 2.760 2 V HA 0.197 4.169 4.120 -0.247 0.000 0.309 2 V C -1.417 174.583 176.094 -0.157 0.000 1.077 2 V CA -0.924 61.245 62.300 -0.218 0.000 0.910 2 V CB 2.619 34.367 31.823 -0.126 0.000 1.008 2 V HN 0.193 8.211 8.190 -0.288 0.000 0.424 3 I N 2.049 122.562 120.570 -0.096 0.000 2.846 3 I HA 0.313 4.527 4.170 0.074 0.000 0.307 3 I C -0.417 175.702 176.117 0.002 0.000 1.053 3 I CA -1.890 59.425 61.300 0.026 0.000 1.050 3 I CB 3.104 41.169 38.000 0.109 0.000 1.239 3 I HN -0.125 8.016 8.210 -0.115 0.000 0.439 4 D N 3.580 123.994 120.400 0.024 0.000 3.060 4 D HA 0.096 4.735 4.640 -0.002 0.000 0.245 4 D C -1.584 174.725 176.300 0.014 0.000 1.274 4 D CA -0.527 53.480 54.000 0.011 0.000 0.864 4 D CB -1.101 39.707 40.800 0.013 0.000 1.073 4 D HN 0.341 8.740 8.370 0.048 0.000 0.473 5 V N 2.749 122.671 119.914 0.012 0.000 2.368 5 V HA -0.036 4.092 4.120 0.015 0.000 0.266 5 V C -1.603 174.490 176.094 -0.002 0.000 1.045 5 V CA -0.263 62.044 62.300 0.011 0.000 0.899 5 V CB 0.710 32.545 31.823 0.019 0.000 1.006 5 V HN -0.729 7.353 8.190 0.005 0.111 0.470 6 K N 7.576 127.975 120.400 -0.001 0.000 2.205 6 K HA 0.337 4.790 4.320 -0.010 -0.139 0.279 6 K C -0.544 176.054 176.600 -0.004 0.000 1.027 6 K CA -0.604 55.680 56.287 -0.005 0.000 0.932 6 K CB 0.250 32.748 32.500 -0.003 0.000 1.032 6 K HN 0.062 8.314 8.250 0.004 0.000 0.466 7 c N 1.134 119.730 118.600 -0.007 0.000 2.712 7 c HA 0.394 5.088 4.570 -0.002 -0.125 0.308 7 c C 0.180 174.268 174.090 -0.004 0.000 1.201 7 c CA -2.549 53.776 56.329 -0.005 0.000 1.554 7 c CB 3.086 45.591 42.510 -0.009 0.000 2.117 7 c HN 0.599 8.688 8.230 -0.010 0.135 0.480 8 T N -1.166 113.388 114.554 -0.000 0.000 3.022 8 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 8 T C 0.048 174.749 174.700 0.003 0.000 1.060 8 T CA 0.600 62.700 62.100 0.001 0.000 1.013 8 T CB 0.625 69.495 68.868 0.002 0.000 0.982 8 T HN 0.667 9.305 8.240 0.001 -0.398 0.508 9 S N -0.047 115.655 115.700 0.003 0.000 2.615 9 S HA 0.259 4.734 4.470 0.007 0.000 0.268 9 S C -1.767 172.838 174.600 0.007 0.000 1.146 9 S CA -1.403 56.801 58.200 0.007 0.000 0.818 9 S CB 1.010 64.216 63.200 0.009 0.000 1.111 9 S HN -0.939 7.322 8.310 0.002 0.050 0.465 10 P HA -0.063 4.361 4.420 0.006 0.000 0.222 10 P C 0.940 178.251 177.300 0.019 0.000 1.147 10 P CA 1.708 64.818 63.100 0.017 0.000 0.790 10 P CB 0.179 31.900 31.700 0.034 0.000 0.780 11 K N -1.677 118.734 120.400 0.018 0.000 2.034 11 K HA -0.336 3.998 4.320 0.023 0.000 0.214 11 K C 2.040 178.651 176.600 0.019 0.000 1.051 11 K CA 3.176 59.475 56.287 0.019 0.000 0.931 11 K CB -1.329 31.181 32.500 0.015 0.000 0.715 11 K HN 0.506 8.715 8.250 0.017 0.051 0.446 12 Q N -1.981 117.828 119.800 0.015 0.000 2.436 12 Q HA -0.103 4.247 4.340 0.016 0.000 0.209 12 Q C 1.160 177.170 176.000 0.018 0.000 0.965 12 Q CA 1.989 57.801 55.803 0.015 0.000 0.910 12 Q CB -0.293 28.451 28.738 0.010 0.000 0.980 12 Q HN 0.113 8.373 8.270 0.012 0.018 0.491 13 c N -1.060 117.551 118.600 0.017 0.000 2.926 13 c HA 0.308 4.896 4.570 0.030 0.000 0.272 13 c C 0.768 174.881 174.090 0.039 0.000 1.249 13 c CA -0.755 55.588 56.329 0.022 0.000 1.691 13 c CB -0.296 42.213 42.510 -0.002 0.000 1.983 13 c HN -0.057 8.017 8.230 0.015 0.164 0.615 14 L N 3.080 124.326 121.223 0.038 0.000 2.027 14 L HA -0.065 4.311 4.340 0.059 0.000 0.206 14 L C -1.524 175.378 176.870 0.053 0.000 1.074 14 L CA 5.012 59.881 54.840 0.049 0.000 0.745 14 L CB -2.379 39.706 42.059 0.044 0.000 0.898 14 L HN -0.167 7.958 8.230 0.031 0.123 0.433 15 P HA 0.071 4.512 4.420 0.036 0.000 0.215 15 P C -1.239 176.090 177.300 0.048 0.000 1.153 15 P CA 3.299 66.422 63.100 0.038 0.000 0.853 15 P CB -2.309 29.407 31.700 0.026 0.000 0.788 16 P HA 0.026 4.475 4.420 0.048 0.000 0.219 16 P C 1.097 178.494 177.300 0.161 0.000 1.150 16 P CA 1.152 64.304 63.100 0.087 0.000 0.814 16 P CB 0.171 31.932 31.700 0.102 0.000 0.787 17 c N -0.949 117.762 118.600 0.186 0.000 2.413 17 c HA -0.222 4.635 4.570 0.479 0.000 0.277 17 c C 2.297 176.506 174.090 0.198 0.000 1.228 17 c CA 3.963 60.445 56.329 0.255 0.000 1.731 17 c CB -1.363 41.234 42.510 0.146 0.000 2.042 17 c HN -0.067 8.241 8.230 0.131 0.000 0.468 18 K N -1.755 118.712 120.400 0.113 0.000 2.555 18 K HA -0.082 4.462 4.320 0.081 -0.175 0.193 18 K C 0.678 177.300 176.600 0.038 0.000 1.032 18 K CA 1.484 57.813 56.287 0.071 0.000 1.004 18 K CB -0.426 32.103 32.500 0.050 0.000 0.804 18 K HN -0.214 8.094 8.250 0.098 0.000 0.496 19 A N -1.150 121.686 122.820 0.027 0.000 1.826 19 A HA -0.123 4.187 4.320 -0.017 0.000 0.214 19 A C 1.481 179.024 177.584 -0.070 0.000 1.212 19 A CA 2.455 54.478 52.037 -0.023 0.000 0.605 19 A CB 0.232 19.209 19.000 -0.038 0.000 0.861 19 A HN -0.350 7.602 8.150 0.060 0.234 0.447 20 Q N -4.572 115.134 119.800 -0.157 0.000 2.369 20 Q HA 0.032 4.248 4.340 -0.205 0.000 0.254 20 Q C 1.768 177.556 176.000 -0.352 0.000 0.858 20 Q CA 0.445 56.059 55.803 -0.315 0.000 0.961 20 Q CB 1.607 30.035 28.738 -0.516 0.000 1.119 20 Q HN -0.485 7.699 8.270 -0.143 0.000 0.538 21 F N 0.560 120.519 119.950 0.015 0.000 2.387 21 F HA -0.020 4.521 4.527 0.023 0.000 0.294 21 F C 0.159 175.980 175.800 0.035 0.000 1.093 21 F CA 1.262 59.277 58.000 0.024 0.000 1.420 21 F CB 1.315 40.329 39.000 0.023 0.000 1.086 21 F HN -0.614 7.685 8.300 -0.002 0.000 0.531 22 G N -4.124 104.782 108.800 0.177 0.000 2.441 22 G HA2 0.244 4.257 3.960 0.088 0.000 0.294 22 G HA3 0.244 4.285 3.960 0.136 0.000 0.294 22 G C -1.645 173.289 174.900 0.057 0.000 1.393 22 G CA -0.079 45.088 45.100 0.112 0.000 0.796 22 G HN -0.780 7.602 8.290 0.153 0.000 0.494 23 I N 0.589 121.169 120.570 0.017 0.000 2.233 23 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 23 I C 0.159 176.266 176.117 -0.016 0.000 1.093 23 I CA 2.413 63.706 61.300 -0.012 0.000 1.380 23 I CB 0.838 38.816 38.000 -0.038 0.000 1.067 23 I HN 0.182 8.395 8.210 0.007 0.000 0.413 24 R N -1.387 119.093 120.500 -0.034 0.000 2.629 24 R HA 0.132 4.467 4.340 -0.009 0.000 0.386 24 R C -1.158 175.157 176.300 0.025 0.000 1.071 24 R CA -0.980 55.105 56.100 -0.026 0.000 1.104 24 R CB 1.230 31.477 30.300 -0.088 0.000 1.370 24 R HN -0.151 7.977 8.270 -0.058 0.107 0.574 25 A N -0.635 122.225 122.820 0.067 0.000 2.531 25 A HA -0.117 4.403 4.320 0.156 -0.106 0.236 25 A C -0.488 177.179 177.584 0.139 0.000 1.062 25 A CA 0.709 52.825 52.037 0.131 0.000 0.760 25 A CB 0.636 19.738 19.000 0.171 0.000 0.995 25 A HN -0.521 7.478 8.150 0.056 0.185 0.501 26 G N -1.088 107.834 108.800 0.203 0.000 2.685 26 G HA2 0.240 4.293 3.960 0.155 0.000 0.298 26 G HA3 0.240 4.385 3.960 0.308 0.000 0.298 26 G C -2.884 172.141 174.900 0.209 0.000 1.277 26 G CA -1.327 43.912 45.100 0.232 0.000 0.986 26 G HN 0.073 8.411 8.290 0.259 0.107 0.487 27 A N -1.554 121.366 122.820 0.167 0.000 2.517 27 A HA 0.499 4.849 4.320 -0.149 -0.118 0.297 27 A C -2.022 175.573 177.584 0.019 0.000 1.050 27 A CA -0.412 51.626 52.037 0.001 0.000 0.694 27 A CB 2.964 21.971 19.000 0.012 0.000 1.277 27 A HN 0.105 8.373 8.150 0.198 0.000 0.400 28 K N 0.614 120.954 120.400 -0.100 0.000 2.495 28 K HA 0.437 4.762 4.320 0.008 0.000 0.268 28 K C -2.299 174.260 176.600 -0.069 0.000 1.008 28 K CA -1.764 54.508 56.287 -0.026 0.000 0.882 28 K CB 2.793 35.337 32.500 0.074 0.000 1.443 28 K HN 0.328 8.315 8.250 -0.258 0.109 0.447 29 c N 0.325 118.907 118.600 -0.030 0.000 2.391 29 c HA 0.545 5.233 4.570 -0.050 -0.149 0.339 29 c C -1.482 172.591 174.090 -0.028 0.000 1.205 29 c CA -1.931 54.378 56.329 -0.033 0.000 1.937 29 c CB 0.809 43.310 42.510 -0.015 0.000 2.341 29 c HN 0.266 8.493 8.230 -0.004 0.000 0.516 30 M N 5.775 125.355 119.600 -0.033 0.000 2.490 30 M HA 0.306 4.778 4.480 -0.014 0.000 0.286 30 M C -1.174 175.112 176.300 -0.024 0.000 1.185 30 M CA 0.348 55.634 55.300 -0.023 0.000 0.912 30 M CB 2.811 35.397 32.600 -0.023 0.000 1.744 30 M HN 0.623 8.888 8.290 -0.042 0.000 0.494 31 N N 1.449 120.139 118.700 -0.016 0.000 2.714 31 N HA -0.302 4.432 4.740 -0.011 0.000 0.250 31 N C -0.351 175.150 175.510 -0.015 0.000 1.117 31 N CA 1.218 54.259 53.050 -0.015 0.000 0.719 31 N CB -2.107 36.370 38.487 -0.016 0.000 1.081 31 N HN 0.920 9.292 8.380 -0.012 0.000 0.557 32 G N -4.504 104.287 108.800 -0.014 0.000 2.155 32 G HA2 -0.535 3.561 3.960 -0.010 0.000 0.257 32 G HA3 -0.535 3.419 3.960 -0.010 0.000 0.257 32 G C -1.610 173.280 174.900 -0.016 0.000 0.983 32 G CA -0.133 44.959 45.100 -0.012 0.000 0.676 32 G HN 0.539 8.781 8.290 -0.013 0.040 0.528 33 K N -1.375 119.010 120.400 -0.025 0.000 2.508 33 K HA 0.631 5.087 4.320 -0.025 -0.151 0.260 33 K C -1.739 174.830 176.600 -0.051 0.000 0.949 33 K CA -1.700 54.568 56.287 -0.032 0.000 0.834 33 K CB 3.917 36.399 32.500 -0.030 0.000 1.365 33 K HN -0.245 7.847 8.250 -0.029 0.140 0.437 34 c N 2.375 120.938 118.600 -0.062 0.000 2.656 34 c HA 0.411 5.100 4.570 -0.092 -0.174 0.391 34 c C -0.354 173.643 174.090 -0.155 0.000 1.300 34 c CA -0.069 56.201 56.329 -0.098 0.000 2.302 34 c CB 0.345 42.803 42.510 -0.087 0.000 2.655 34 c HN 0.196 8.398 8.230 -0.046 0.000 0.656 35 K N 4.335 124.594 120.400 -0.235 0.000 2.723 35 K HA 0.369 4.643 4.320 -0.315 -0.143 0.229 35 K C -1.201 175.055 176.600 -0.575 0.000 1.022 35 K CA -1.079 54.997 56.287 -0.352 0.000 1.045 35 K CB 1.228 33.543 32.500 -0.308 0.000 1.227 35 K HN 0.148 8.257 8.250 -0.234 0.000 0.516 36 c N 4.641 122.931 118.600 -0.517 0.000 2.452 36 c HA 0.312 4.784 4.570 -0.393 -0.138 0.379 36 c C -0.425 173.370 174.090 -0.492 0.000 1.275 36 c CA -1.864 54.173 56.329 -0.488 0.000 2.056 36 c CB 0.068 42.282 42.510 -0.492 0.000 2.506 36 c HN 0.294 8.260 8.230 -0.441 0.000 0.560 37 Y N 5.981 126.231 120.300 -0.083 0.000 2.593 37 Y HA 0.281 4.801 4.550 -0.050 0.000 0.331 37 Y C -1.832 174.084 175.900 0.025 0.000 0.986 37 Y CA -3.235 54.846 58.100 -0.031 0.000 1.262 37 Y CB 0.153 38.617 38.460 0.008 0.000 1.098 37 Y HN 0.982 9.129 8.280 -0.011 0.125 0.506 38 P HA -0.001 4.559 4.420 0.234 0.000 0.244 38 P C -1.923 175.532 177.300 0.258 0.000 1.769 38 P CA -0.125 63.102 63.100 0.211 0.000 1.102 38 P CB -1.382 30.443 31.700 0.208 0.000 1.937 39 H N 0.000 119.137 119.070 0.111 0.000 2.539 39 H HA 0.000 4.597 4.556 0.068 0.000 0.296 39 H CA 0.000 56.091 56.048 0.071 0.000 1.023 39 H CB 0.000 29.789 29.762 0.045 0.000 1.292 39 H HN 0.000 8.389 8.280 0.255 0.044 0.496