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 1ezq_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.876 176.870 0.010 0.000 1.165 0 L CA 0.000 54.847 54.840 0.012 0.000 0.813 0 L CB 0.000 42.069 42.059 0.017 0.000 0.961 1 c N 0.275 118.882 118.600 0.012 0.000 2.430 1 c HA -0.013 4.557 4.570 -0.000 0.000 0.288 1 c C 2.368 176.457 174.090 -0.001 0.000 1.448 1 c CA 1.439 57.772 56.329 0.006 0.000 1.784 1 c CB -1.030 41.479 42.510 -0.001 0.000 1.776 1 c HN 0.547 nan 8.230 nan 0.000 0.547 2 S N -0.337 115.363 115.700 -0.001 0.000 2.556 2 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 2 S C 1.489 176.088 174.600 -0.001 0.000 0.970 2 S CA -0.105 58.093 58.200 -0.003 0.000 0.912 2 S CB -0.002 63.196 63.200 -0.003 0.000 0.790 2 S HN 0.613 nan 8.310 nan 0.000 0.504 3 L N 0.960 122.183 121.223 0.001 0.000 1.982 3 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 3 L C 0.529 177.399 176.870 0.000 0.000 1.078 3 L CA 1.527 56.368 54.840 0.001 0.000 0.749 3 L CB 0.191 42.252 42.059 0.003 0.000 0.894 3 L HN 0.209 nan 8.230 nan 0.000 0.436 4 D N -1.216 119.184 120.400 0.000 0.000 3.060 4 D HA 0.092 4.732 4.640 -0.000 0.000 0.326 4 D C -0.047 176.253 176.300 -0.001 0.000 1.253 4 D CA -0.169 53.830 54.000 -0.001 0.000 0.737 4 D CB -0.135 40.665 40.800 -0.001 0.000 1.260 4 D HN 0.245 nan 8.370 nan 0.000 0.542 5 N N 1.591 120.291 118.700 -0.001 0.000 2.713 5 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 5 N C 1.107 176.620 175.510 0.005 0.000 1.117 5 N CA 2.099 55.150 53.050 0.001 0.000 0.770 5 N CB -1.118 37.368 38.487 -0.001 0.000 1.137 5 N HN 0.753 nan 8.380 nan 0.000 0.566 6 G N -0.390 108.413 108.800 0.005 0.000 2.155 6 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 6 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 6 G C 0.425 175.329 174.900 0.007 0.000 0.983 6 G CA 0.968 46.073 45.100 0.009 0.000 0.676 6 G HN 1.070 nan 8.290 nan 0.000 0.528 7 D N -2.690 117.711 120.400 0.002 0.000 3.070 7 D HA -0.192 4.448 4.640 -0.000 0.000 0.210 7 D C 0.804 177.101 176.300 -0.006 0.000 1.103 7 D CA 1.276 55.275 54.000 -0.002 0.000 0.980 7 D CB -1.726 39.075 40.800 0.001 0.000 1.100 7 D HN 0.889 nan 8.370 nan 0.000 0.423 8 c N 0.002 118.598 118.600 -0.006 0.000 2.443 8 c HA 0.372 4.942 4.570 -0.000 0.000 0.369 8 c C 1.886 175.954 174.090 -0.038 0.000 1.241 8 c CA -0.763 55.556 56.329 -0.017 0.000 2.413 8 c CB 1.038 43.545 42.510 -0.005 0.000 2.451 8 c HN 0.211 nan 8.230 nan 0.000 0.595 9 D N -0.552 119.808 120.400 -0.068 0.000 2.137 9 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 9 D C 1.468 177.686 176.300 -0.137 0.000 0.970 9 D CA 1.376 55.319 54.000 -0.096 0.000 0.837 9 D CB 0.268 40.995 40.800 -0.121 0.000 0.981 9 D HN 0.692 nan 8.370 nan 0.000 0.475 10 Q N -1.193 118.496 119.800 -0.185 0.000 3.065 10 Q HA 0.254 4.594 4.340 -0.000 0.000 0.208 10 Q C -0.380 175.598 176.000 -0.037 0.000 1.163 10 Q CA -0.798 54.858 55.803 -0.245 0.000 0.338 10 Q CB 0.230 28.576 28.738 -0.652 0.000 5.725 10 Q HN -0.058 nan 8.270 nan 0.000 0.301 11 F N 1.115 121.024 119.950 -0.068 0.000 2.602 11 F HA 0.133 4.660 4.527 0.000 0.000 0.367 11 F C 0.293 176.070 175.800 -0.038 0.000 1.126 11 F CA -1.056 56.912 58.000 -0.053 0.000 1.321 11 F CB 0.092 39.075 39.000 -0.029 0.000 1.094 11 F HN 0.251 nan 8.300 nan 0.000 0.594 12 c N 3.633 122.316 118.600 0.138 0.000 2.535 12 c HA 0.652 5.222 4.570 -0.000 0.000 0.319 12 c C -0.848 173.237 174.090 -0.009 0.000 1.171 12 c CA -0.493 55.875 56.329 0.066 0.000 1.394 12 c CB 0.514 43.042 42.510 0.031 0.000 1.990 12 c HN 0.912 nan 8.230 nan 0.000 0.466 13 H N 1.569 120.663 119.070 0.041 0.000 2.717 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.366 13 H C -0.249 175.089 175.328 0.016 0.000 1.132 13 H CA -0.314 55.746 56.048 0.021 0.000 1.180 13 H CB 1.744 31.517 29.762 0.019 0.000 1.678 13 H HN 0.685 nan 8.280 nan 0.000 0.537 14 E N 2.180 122.493 120.200 0.189 0.000 2.320 14 E HA -0.002 4.348 4.350 -0.000 0.000 0.234 14 E C -0.378 176.270 176.600 0.079 0.000 1.290 14 E CA -0.186 56.275 56.400 0.102 0.000 1.545 14 E CB 0.303 30.043 29.700 0.067 0.000 1.379 14 E HN 0.439 nan 8.360 nan 0.000 0.437 15 E N 1.491 121.732 120.200 0.068 0.000 2.529 15 E HA -0.157 4.193 4.350 -0.000 0.000 0.259 15 E C -0.282 176.327 176.600 0.015 0.000 0.966 15 E CA 0.285 56.694 56.400 0.016 0.000 0.937 15 E CB 0.326 30.017 29.700 -0.015 0.000 0.923 15 E HN 0.232 nan 8.360 nan 0.000 0.468 16 Q N 3.332 123.135 119.800 0.007 0.000 2.423 16 Q HA -0.375 3.965 4.340 -0.000 0.000 0.332 16 Q C -0.008 175.999 176.000 0.011 0.000 1.355 16 Q CA 1.009 56.816 55.803 0.006 0.000 0.947 16 Q CB -1.694 27.045 28.738 0.002 0.000 1.189 16 Q HN 0.939 nan 8.270 nan 0.000 0.418 17 N N -1.320 117.389 118.700 0.015 0.000 2.708 17 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 17 N C -0.974 174.546 175.510 0.017 0.000 1.123 17 N CA 0.713 53.773 53.050 0.015 0.000 0.739 17 N CB -0.186 38.307 38.487 0.011 0.000 1.113 17 N HN 0.369 nan 8.380 nan 0.000 0.561 18 S N -1.006 114.707 115.700 0.021 0.000 2.627 18 S HA 0.588 5.058 4.470 -0.000 0.000 0.283 18 S C -0.524 174.095 174.600 0.033 0.000 1.127 18 S CA -0.563 57.651 58.200 0.022 0.000 0.863 18 S CB 2.429 65.640 63.200 0.018 0.000 1.121 18 S HN 0.076 nan 8.310 nan 0.000 0.479 19 V N 2.303 122.236 119.914 0.032 0.000 2.509 19 V HA 0.621 4.741 4.120 -0.000 0.000 0.284 19 V C -0.357 175.765 176.094 0.047 0.000 1.047 19 V CA -0.231 62.095 62.300 0.042 0.000 0.952 19 V CB 1.542 33.384 31.823 0.032 0.000 0.988 19 V HN 0.589 nan 8.190 nan 0.000 0.469 20 V N 6.374 126.329 119.914 0.070 0.000 2.525 20 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 20 V C -0.331 175.818 176.094 0.092 0.000 1.034 20 V CA -0.369 61.974 62.300 0.071 0.000 0.863 20 V CB 1.385 33.251 31.823 0.071 0.000 0.999 20 V HN 1.038 nan 8.190 nan 0.000 0.423 21 c N 5.176 123.816 118.600 0.067 0.000 2.364 21 c HA 0.970 5.540 4.570 -0.000 0.000 0.356 21 c C 0.590 174.724 174.090 0.074 0.000 1.201 21 c CA -0.121 56.247 56.329 0.066 0.000 2.227 21 c CB 0.799 43.323 42.510 0.024 0.000 2.387 21 c HN 1.091 nan 8.230 nan 0.000 0.546 22 S N -0.093 115.657 115.700 0.084 0.000 2.656 22 S HA 0.842 5.312 4.470 -0.000 0.000 0.273 22 S C -1.065 173.486 174.600 -0.081 0.000 1.168 22 S CA -0.649 57.599 58.200 0.081 0.000 0.817 22 S CB 0.665 63.989 63.200 0.206 0.000 1.146 22 S HN 0.868 nan 8.310 nan 0.000 0.475 23 c N 0.473 118.992 118.600 -0.134 0.000 3.108 23 c HA 0.992 5.562 4.570 -0.000 0.000 0.321 23 c C 1.001 174.866 174.090 -0.374 0.000 1.357 23 c CA -0.478 55.573 56.329 -0.463 0.000 1.562 23 c CB 0.907 43.253 42.510 -0.274 0.000 2.003 23 c HN 1.261 nan 8.230 nan 0.000 0.460 24 A N 0.579 123.080 122.820 -0.533 0.000 2.310 24 A HA 0.522 4.842 4.320 -0.000 0.000 0.260 24 A C 0.292 177.957 177.584 0.134 0.000 1.112 24 A CA -0.118 51.870 52.037 -0.082 0.000 0.804 24 A CB 0.111 19.046 19.000 -0.109 0.000 1.081 24 A HN 0.854 nan 8.150 nan 0.000 0.499 25 R N -0.715 119.894 120.500 0.180 0.000 2.489 25 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 25 R C 1.096 177.507 176.300 0.185 0.000 1.053 25 R CA 1.478 57.673 56.100 0.158 0.000 1.036 25 R CB 0.087 30.461 30.300 0.123 0.000 0.966 25 R HN 1.530 nan 8.270 nan 0.000 0.432 26 G N 2.052 110.925 108.800 0.122 0.000 2.159 26 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.227 26 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.227 26 G C -0.807 174.031 174.900 -0.104 0.000 0.986 26 G CA -0.362 44.746 45.100 0.014 0.000 0.651 26 G HN 0.554 nan 8.290 nan 0.000 0.523 27 Y N 0.101 120.387 120.300 -0.023 0.000 2.576 27 Y HA 0.694 5.243 4.550 -0.000 0.000 0.346 27 Y C 0.497 176.378 175.900 -0.032 0.000 1.018 27 Y CA -0.118 57.958 58.100 -0.040 0.000 1.050 27 Y CB 2.345 40.759 38.460 -0.075 0.000 1.280 27 Y HN 0.373 nan 8.280 nan 0.000 0.474 28 T N 0.080 114.716 114.554 0.137 0.000 2.881 28 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 28 T C -1.159 173.578 174.700 0.062 0.000 1.000 28 T CA -0.816 61.327 62.100 0.072 0.000 0.978 28 T CB 1.268 70.157 68.868 0.034 0.000 0.997 28 T HN 0.479 nan 8.240 nan 0.000 0.443 29 L N 3.707 124.954 121.223 0.040 0.000 2.513 29 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 29 L C 0.949 177.831 176.870 0.020 0.000 1.187 29 L CA 0.398 55.251 54.840 0.022 0.000 0.895 29 L CB -0.530 41.540 42.059 0.018 0.000 1.147 29 L HN 1.043 nan 8.230 nan 0.000 0.483 30 A N 3.856 126.685 122.820 0.016 0.000 2.455 30 A HA 0.012 4.332 4.320 -0.000 0.000 0.244 30 A C 1.014 178.604 177.584 0.010 0.000 1.099 30 A CA 0.244 52.288 52.037 0.012 0.000 0.786 30 A CB -0.024 18.981 19.000 0.009 0.000 1.051 30 A HN 0.846 nan 8.150 nan 0.000 0.508 31 D N -0.185 120.220 120.400 0.007 0.000 2.348 31 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 31 D C 1.126 177.429 176.300 0.006 0.000 0.970 31 D CA 1.371 55.375 54.000 0.006 0.000 0.889 31 D CB -0.101 40.701 40.800 0.004 0.000 0.912 31 D HN 0.673 nan 8.370 nan 0.000 0.524 32 N N -0.482 118.221 118.700 0.005 0.000 2.383 32 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 32 N C 1.341 176.854 175.510 0.006 0.000 1.141 32 N CA 0.709 53.762 53.050 0.004 0.000 0.851 32 N CB -0.187 38.301 38.487 0.003 0.000 0.976 32 N HN 0.009 nan 8.380 nan 0.000 0.465 33 G N 0.046 108.850 108.800 0.007 0.000 2.212 33 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 33 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 33 G C 0.772 175.677 174.900 0.007 0.000 1.002 33 G CA 1.215 46.320 45.100 0.010 0.000 0.729 33 G HN 0.546 nan 8.290 nan 0.000 0.517 34 K N -0.733 119.668 120.400 0.001 0.000 2.410 34 K HA 0.527 4.847 4.320 -0.000 0.000 0.204 34 K C 1.536 178.125 176.600 -0.019 0.000 1.268 34 K CA 0.360 56.644 56.287 -0.006 0.000 0.896 34 K CB 0.426 32.924 32.500 -0.004 0.000 1.401 34 K HN 0.472 nan 8.250 nan 0.000 0.479 35 A N 1.240 124.052 122.820 -0.013 0.000 2.366 35 A HA 0.303 4.623 4.320 -0.000 0.000 0.249 35 A C -0.245 177.331 177.584 -0.013 0.000 1.084 35 A CA -0.131 51.896 52.037 -0.017 0.000 0.794 35 A CB 0.214 19.213 19.000 -0.002 0.000 1.034 35 A HN 0.413 nan 8.150 nan 0.000 0.491 36 c N 2.578 121.170 118.600 -0.013 0.000 2.319 36 c HA 0.523 5.093 4.570 -0.000 0.000 0.323 36 c C -0.189 174.015 174.090 0.191 0.000 1.277 36 c CA -0.657 55.693 56.329 0.034 0.000 1.517 36 c CB -0.255 42.164 42.510 -0.152 0.000 2.206 36 c HN 0.583 nan 8.230 nan 0.000 0.486 37 I N 5.032 125.708 120.570 0.178 0.000 2.359 37 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 37 I C -2.246 173.884 176.117 0.022 0.000 0.987 37 I CA -2.925 58.441 61.300 0.110 0.000 1.225 37 I CB 1.037 39.056 38.000 0.032 0.000 1.366 37 I HN 0.263 nan 8.210 nan 0.000 0.466 38 P HA 0.156 nan 4.420 nan 0.000 0.271 38 P C 0.653 177.791 177.300 -0.271 0.000 1.216 38 P CA 0.073 62.870 63.100 -0.504 0.000 0.771 38 P CB 0.737 32.178 31.700 -0.432 0.000 0.864 39 T N 0.906 115.298 114.554 -0.269 0.000 3.067 39 T HA 0.218 4.568 4.350 -0.000 0.000 0.257 39 T C 0.842 175.465 174.700 -0.129 0.000 1.105 39 T CA 0.881 62.895 62.100 -0.144 0.000 1.104 39 T CB -0.068 68.742 68.868 -0.097 0.000 0.925 39 T HN 0.607 nan 8.240 nan 0.000 0.498 40 G N 0.650 109.350 108.800 -0.167 0.000 2.921 40 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 40 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 40 G C -2.098 172.697 174.900 -0.175 0.000 1.370 40 G CA -0.871 44.151 45.100 -0.130 0.000 0.847 40 G HN -0.139 nan 8.290 nan 0.000 0.532 41 P HA 0.073 nan 4.420 nan 0.000 0.217 41 P C -0.434 176.483 177.300 -0.639 0.000 1.151 41 P CA 1.016 63.893 63.100 -0.372 0.000 0.828 41 P CB 0.113 31.628 31.700 -0.308 0.000 0.788 42 Y N 0.278 120.542 120.300 -0.060 0.000 2.658 42 Y HA 0.304 4.854 4.550 0.000 0.000 0.362 42 Y C -1.955 173.907 175.900 -0.064 0.000 1.017 42 Y CA -2.841 55.231 58.100 -0.047 0.000 1.134 42 Y CB -0.161 38.284 38.460 -0.026 0.000 1.144 42 Y HN 0.012 nan 8.280 nan 0.000 0.655 43 P HA 0.081 nan 4.420 nan 0.000 0.269 43 P C 0.273 177.607 177.300 0.058 0.000 1.215 43 P CA -0.265 62.755 63.100 -0.133 0.000 0.780 43 P CB 0.934 32.362 31.700 -0.453 0.000 0.898 44 C N -0.499 118.885 119.300 0.140 0.000 2.703 44 C HA 0.529 4.989 4.460 -0.000 0.000 0.411 44 C C 1.699 176.818 174.990 0.215 0.000 1.290 44 C CA 0.484 59.613 59.018 0.184 0.000 2.054 44 C CB -0.945 26.906 27.740 0.185 0.000 2.732 44 C HN 1.030 nan 8.230 nan 0.000 0.650 45 G N 1.610 110.491 108.800 0.135 0.000 2.189 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.267 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.267 45 G C -0.069 174.890 174.900 0.098 0.000 0.975 45 G CA 0.658 45.819 45.100 0.101 0.000 0.644 45 G HN 0.875 nan 8.290 nan 0.000 0.537 46 K N 1.011 121.481 120.400 0.117 0.000 2.235 46 K HA 0.375 4.695 4.320 -0.000 0.000 0.266 46 K C 0.671 177.325 176.600 0.089 0.000 0.980 46 K CA -0.455 55.891 56.287 0.099 0.000 0.849 46 K CB 1.252 33.813 32.500 0.102 0.000 1.098 46 K HN 0.515 nan 8.250 nan 0.000 0.445 47 Q N 1.036 120.877 119.800 0.068 0.000 2.330 47 Q HA 0.025 4.365 4.340 -0.000 0.000 0.279 47 Q C 0.137 176.185 176.000 0.081 0.000 1.024 47 Q CA 0.393 56.233 55.803 0.063 0.000 0.900 47 Q CB 0.272 29.037 28.738 0.044 0.000 1.221 47 Q HN 0.523 nan 8.270 nan 0.000 0.396 48 T N 0.386 114.999 114.554 0.098 0.000 2.723 48 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 48 T C -0.038 174.720 174.700 0.097 0.000 0.925 48 T CA -0.725 61.462 62.100 0.144 0.000 1.030 48 T CB -0.211 68.769 68.868 0.187 0.000 0.905 48 T HN 0.437 nan 8.240 nan 0.000 0.502 49 L N 1.689 122.958 121.223 0.078 0.000 2.892 49 L HA 0.489 4.829 4.340 -0.000 0.000 0.251 49 L C 0.593 177.490 176.870 0.046 0.000 1.339 49 L CA -0.938 53.932 54.840 0.050 0.000 0.900 49 L CB -0.347 41.731 42.059 0.031 0.000 1.246 49 L HN 0.565 nan 8.230 nan 0.000 0.524 50 E N 0.000 120.245 120.200 0.075 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.437 56.400 0.062 0.000 0.976 50 E CB 0.000 29.762 29.700 0.103 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440