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 2nlh_1_C DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIAGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 H N -0.625 118.377 119.070 -0.112 0.000 2.319 2 H HA -0.197 4.367 4.556 0.013 0.000 0.299 2 H C 1.282 176.600 175.328 -0.016 0.000 1.092 2 H CA 2.121 58.079 56.048 -0.150 0.000 1.302 2 H CB -0.092 29.643 29.762 -0.044 0.000 1.373 2 H HN 0.489 nan 8.280 nan 0.000 0.497 3 Y N 1.550 121.784 120.300 -0.110 0.000 2.145 3 Y HA -0.204 4.352 4.550 0.009 0.000 0.286 3 Y C 2.401 178.210 175.900 -0.152 0.000 1.145 3 Y CA 2.166 60.178 58.100 -0.147 0.000 1.148 3 Y CB -0.400 38.055 38.460 -0.008 0.000 0.981 3 Y HN 0.310 nan 8.280 nan 0.000 0.507 4 N N -1.093 117.672 118.700 0.108 0.000 2.188 4 N HA -0.231 4.518 4.740 0.016 0.000 0.184 4 N C 2.028 177.480 175.510 -0.096 0.000 1.018 4 N CA 1.014 54.085 53.050 0.035 0.000 0.858 4 N CB -0.383 38.138 38.487 0.058 0.000 0.989 4 N HN 0.418 nan 8.380 nan 0.000 0.426 5 c N 0.277 118.793 118.600 -0.140 0.000 2.413 5 c HA -0.091 4.489 4.570 0.016 0.000 0.278 5 c C 2.579 176.548 174.090 -0.201 0.000 1.224 5 c CA 0.785 57.015 56.329 -0.166 0.000 1.732 5 c CB -0.937 41.453 42.510 -0.200 0.000 2.050 5 c HN 0.223 nan 8.230 nan 0.000 0.463 6 V N 0.953 120.685 119.914 -0.303 0.000 2.358 6 V HA -0.146 3.984 4.120 0.016 0.000 0.246 6 V C 2.636 178.566 176.094 -0.274 0.000 1.047 6 V CA 2.397 64.519 62.300 -0.297 0.000 1.035 6 V CB -0.966 30.620 31.823 -0.394 0.000 0.658 6 V HN 0.636 nan 8.190 nan 0.000 0.452 7 S N 1.046 116.531 115.700 -0.360 0.000 2.387 7 S HA -0.202 4.278 4.470 0.016 0.000 0.230 7 S C 2.051 176.558 174.600 -0.154 0.000 1.035 7 S CA 1.767 59.792 58.200 -0.292 0.000 1.014 7 S CB -0.417 62.589 63.200 -0.323 0.000 0.836 7 S HN 0.813 nan 8.310 nan 0.000 0.466 8 S N 0.287 115.911 115.700 -0.127 0.000 2.603 8 S HA 0.337 4.817 4.470 0.016 0.000 0.220 8 S C 1.392 175.947 174.600 -0.075 0.000 0.967 8 S CA 0.699 58.851 58.200 -0.081 0.000 0.920 8 S CB -0.095 63.067 63.200 -0.064 0.000 0.773 8 S HN 0.820 nan 8.310 nan 0.000 0.529 9 G N -0.220 108.525 108.800 -0.092 0.000 2.157 9 G HA2 -0.079 3.891 3.960 0.016 0.000 0.239 9 G HA3 -0.079 3.891 3.960 0.016 0.000 0.239 9 G C 0.387 175.248 174.900 -0.065 0.000 0.982 9 G CA -0.194 44.863 45.100 -0.072 0.000 0.650 9 G HN 1.060 nan 8.290 nan 0.000 0.527 10 G N -1.033 107.717 108.800 -0.083 0.000 2.535 10 G HA2 0.622 4.592 3.960 0.016 0.000 0.303 10 G HA3 0.622 4.592 3.960 0.016 0.000 0.303 10 G C -0.253 174.599 174.900 -0.080 0.000 1.237 10 G CA -0.383 44.673 45.100 -0.074 0.000 0.986 10 G HN 0.444 nan 8.290 nan 0.000 0.494 11 Q N -1.394 118.369 119.800 -0.062 0.000 2.365 11 Q HA 0.370 4.719 4.340 0.016 0.000 0.269 11 Q C -1.225 174.734 176.000 -0.069 0.000 1.061 11 Q CA -0.666 55.110 55.803 -0.045 0.000 0.816 11 Q CB 2.567 31.300 28.738 -0.007 0.000 1.325 11 Q HN 0.484 nan 8.270 nan 0.000 0.446 12 c N 3.355 121.914 118.600 -0.068 0.000 2.394 12 c HA 0.558 5.138 4.570 0.016 0.000 0.362 12 c C -0.175 173.882 174.090 -0.054 0.000 1.268 12 c CA -0.457 55.781 56.329 -0.152 0.000 1.828 12 c CB -1.124 41.186 42.510 -0.334 0.000 2.442 12 c HN 0.574 nan 8.230 nan 0.000 0.549 13 L N 3.045 124.202 121.223 -0.110 0.000 2.436 13 L HA 0.309 4.659 4.340 0.016 0.000 0.268 13 L C -0.756 176.077 176.870 -0.062 0.000 0.974 13 L CA -0.503 54.326 54.840 -0.019 0.000 0.826 13 L CB 1.572 43.639 42.059 0.013 0.000 1.291 13 L HN 0.642 nan 8.230 nan 0.000 0.406 14 Y N 1.074 121.424 120.300 0.083 0.000 2.740 14 Y HA 0.269 4.827 4.550 0.013 0.000 0.356 14 Y C 0.761 176.686 175.900 0.041 0.000 1.101 14 Y CA 0.102 58.243 58.100 0.069 0.000 1.477 14 Y CB 0.551 39.055 38.460 0.073 0.000 1.296 14 Y HN 0.468 nan 8.280 nan 0.000 0.507 15 S N -0.528 115.250 115.700 0.129 0.000 2.685 15 S HA 0.770 5.250 4.470 0.016 0.000 0.282 15 S C -0.490 174.134 174.600 0.041 0.000 1.159 15 S CA -0.816 57.433 58.200 0.081 0.000 0.833 15 S CB 0.987 64.227 63.200 0.067 0.000 1.151 15 S HN 0.283 nan 8.310 nan 0.000 0.485 16 A N 0.617 123.452 122.820 0.026 0.000 2.520 16 A HA 0.264 4.593 4.320 0.016 0.000 0.235 16 A C 0.338 177.922 177.584 0.000 0.000 1.065 16 A CA 0.016 52.057 52.037 0.007 0.000 0.764 16 A CB -0.614 18.386 19.000 -0.000 0.000 1.002 16 A HN 0.866 nan 8.150 nan 0.000 0.502 17 c N 3.423 122.018 118.600 -0.009 0.000 2.634 17 c HA 0.316 4.896 4.570 0.016 0.000 0.418 17 c C -1.526 172.551 174.090 -0.022 0.000 1.373 17 c CA -0.464 55.858 56.329 -0.013 0.000 1.756 17 c CB -0.802 41.699 42.510 -0.015 0.000 2.589 17 c HN 0.700 nan 8.230 nan 0.000 0.602 18 P HA 0.180 nan 4.420 nan 0.000 0.270 18 P C 0.058 177.306 177.300 -0.087 0.000 1.223 18 P CA -0.278 62.800 63.100 -0.037 0.000 0.785 18 P CB 0.212 31.910 31.700 -0.003 0.000 0.923 19 I N -1.675 118.781 120.570 -0.190 0.000 2.948 19 I HA -0.048 4.131 4.170 0.016 0.000 0.303 19 I C 0.148 176.005 176.117 -0.434 0.000 1.224 19 I CA 0.248 61.294 61.300 -0.424 0.000 1.442 19 I CB -0.792 36.775 38.000 -0.721 0.000 1.328 19 I HN 0.549 nan 8.210 nan 0.000 0.578 20 F N 0.430 120.378 119.950 -0.004 0.000 2.409 20 F HA -0.246 4.290 4.527 0.015 0.000 0.528 20 F C 0.911 176.706 175.800 -0.009 0.000 0.522 20 F CA 0.858 58.854 58.000 -0.006 0.000 1.406 20 F CB -1.722 37.274 39.000 -0.006 0.000 2.113 20 F HN 0.907 nan 8.300 nan 0.000 0.260 21 T N -0.331 114.280 114.554 0.095 0.000 2.932 21 T HA 0.765 5.125 4.350 0.016 0.000 0.289 21 T C -0.586 174.126 174.700 0.020 0.000 1.039 21 T CA -0.472 61.663 62.100 0.057 0.000 1.024 21 T CB 2.935 71.828 68.868 0.042 0.000 1.090 21 T HN 0.309 nan 8.240 nan 0.000 0.496 22 K N 0.972 121.379 120.400 0.011 0.000 2.444 22 K HA 0.708 5.038 4.320 0.016 0.000 0.252 22 K C -0.822 175.771 176.600 -0.011 0.000 0.993 22 K CA -1.066 55.220 56.287 -0.001 0.000 0.847 22 K CB 0.741 33.242 32.500 0.002 0.000 1.340 22 K HN 0.635 nan 8.250 nan 0.000 0.446 23 I N 1.169 121.729 120.570 -0.016 0.000 2.683 23 I HA 0.246 4.426 4.170 0.016 0.000 0.286 23 I C 0.129 176.232 176.117 -0.024 0.000 1.175 23 I CA 0.107 61.393 61.300 -0.023 0.000 1.429 23 I CB 0.841 38.827 38.000 -0.022 0.000 1.371 23 I HN 0.856 nan 8.210 nan 0.000 0.569 24 A N 5.180 127.980 122.820 -0.033 0.000 3.234 24 A HA 0.672 5.002 4.320 0.016 0.000 0.247 24 A C 0.313 177.872 177.584 -0.042 0.000 0.938 24 A CA 0.144 52.161 52.037 -0.033 0.000 1.039 24 A CB -0.060 18.919 19.000 -0.034 0.000 1.197 24 A HN 1.179 nan 8.150 nan 0.000 0.498 25 G N -0.184 108.591 108.800 -0.041 0.000 2.500 25 G HA2 0.401 4.371 3.960 0.016 0.000 0.209 25 G HA3 0.401 4.371 3.960 0.016 0.000 0.209 25 G C -0.101 174.759 174.900 -0.065 0.000 1.283 25 G CA 0.199 45.271 45.100 -0.047 0.000 0.960 25 G HN 2.118 nan 8.290 nan 0.000 0.528 26 T N -3.089 111.418 114.554 -0.078 0.000 2.864 26 T HA 0.747 5.107 4.350 0.016 0.000 0.299 26 T C -0.270 174.334 174.700 -0.159 0.000 1.166 26 T CA 0.057 62.092 62.100 -0.107 0.000 1.007 26 T CB 1.776 70.602 68.868 -0.069 0.000 1.219 26 T HN 1.731 nan 8.240 nan 0.000 0.506 27 c N 0.265 118.712 118.600 -0.256 0.000 2.971 27 c HA 0.725 5.304 4.570 0.016 0.000 0.310 27 c C -0.941 172.975 174.090 -0.291 0.000 1.285 27 c CA -0.872 55.207 56.329 -0.418 0.000 1.593 27 c CB -0.142 41.826 42.510 -0.903 0.000 2.076 27 c HN 1.112 nan 8.230 nan 0.000 0.472 28 Y N 0.978 121.281 120.300 0.004 0.000 2.994 28 Y HA -0.210 4.348 4.550 0.015 0.000 0.168 28 Y C 0.859 176.776 175.900 0.029 0.000 1.648 28 Y CA 0.121 58.229 58.100 0.013 0.000 0.924 28 Y CB -1.173 37.293 38.460 0.010 0.000 1.415 28 Y HN 0.875 nan 8.280 nan 0.000 0.391 29 R N -1.550 119.037 120.500 0.145 0.000 3.525 29 R HA -0.229 4.121 4.340 0.016 0.000 0.276 29 R C 1.099 177.442 176.300 0.072 0.000 1.116 29 R CA 1.477 57.634 56.100 0.096 0.000 0.745 29 R CB -2.338 28.023 30.300 0.101 0.000 1.185 29 R HN 1.734 nan 8.270 nan 0.000 0.454 30 G N -0.850 107.972 108.800 0.037 0.000 2.189 30 G HA2 -0.420 3.550 3.960 0.016 0.000 0.267 30 G HA3 -0.420 3.550 3.960 0.016 0.000 0.267 30 G C 1.000 175.915 174.900 0.025 0.000 0.975 30 G CA 0.819 45.927 45.100 0.013 0.000 0.644 30 G HN 0.349 nan 8.290 nan 0.000 0.537 31 K N 0.171 120.613 120.400 0.071 0.000 2.305 31 K HA 0.466 4.795 4.320 0.016 0.000 0.199 31 K C 1.461 178.088 176.600 0.045 0.000 1.047 31 K CA 1.173 57.541 56.287 0.134 0.000 0.976 31 K CB -0.035 32.638 32.500 0.289 0.000 0.765 31 K HN 0.882 nan 8.250 nan 0.000 0.474 32 A N 1.063 123.766 122.820 -0.194 0.000 2.330 32 A HA 0.496 4.826 4.320 0.016 0.000 0.329 32 A C -0.522 176.922 177.584 -0.234 0.000 1.135 32 A CA -0.589 51.191 52.037 -0.428 0.000 0.817 32 A CB 1.099 19.583 19.000 -0.859 0.000 1.269 32 A HN -0.010 nan 8.150 nan 0.000 0.469 33 K N -0.025 120.268 120.400 -0.178 0.000 2.143 33 K HA 0.347 4.677 4.320 0.016 0.000 0.272 33 K C -0.731 175.781 176.600 -0.146 0.000 1.001 33 K CA -0.272 55.944 56.287 -0.119 0.000 0.915 33 K CB 1.388 33.849 32.500 -0.065 0.000 1.047 33 K HN 0.652 nan 8.250 nan 0.000 0.458 34 c N 4.167 122.691 118.600 -0.126 0.000 2.373 34 c HA 0.366 4.945 4.570 0.016 0.000 0.354 34 c C -0.107 173.938 174.090 -0.074 0.000 1.249 34 c CA -0.541 55.718 56.329 -0.117 0.000 1.784 34 c CB -1.326 41.115 42.510 -0.115 0.000 2.408 34 c HN 0.727 nan 8.230 nan 0.000 0.542 35 c N 6.763 125.326 118.600 -0.062 0.000 2.345 35 c HA 0.680 5.260 4.570 0.016 0.000 0.323 35 c C 0.052 174.125 174.090 -0.028 0.000 1.276 35 c CA -0.586 55.722 56.329 -0.035 0.000 1.543 35 c CB 0.389 42.886 42.510 -0.022 0.000 2.211 35 c HN 0.997 nan 8.230 nan 0.000 0.493 36 K N 0.000 120.390 120.400 -0.017 0.000 2.780 36 K HA 0.000 4.330 4.320 0.016 0.000 0.191 36 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 36 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543