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 1ztn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISSVCVSSY RGRKSGNKPP SKTCLKEEMA 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 4.477 4.480 -0.004 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 1.441 122.011 120.570 -0.000 0.000 2.714 2 I HA 0.197 4.367 4.170 0.001 0.000 0.276 2 I C -1.379 174.739 176.117 0.002 0.000 1.196 2 I CA 0.437 61.738 61.300 0.001 0.000 1.068 2 I CB 0.629 38.629 38.000 0.000 0.000 1.291 2 I HN 0.027 8.237 8.210 -0.001 0.000 0.530 3 S N 3.853 119.555 115.700 0.004 0.000 2.500 3 S HA 0.315 4.788 4.470 0.005 0.000 0.301 3 S C -0.060 174.543 174.600 0.006 0.000 1.092 3 S CA -1.505 56.698 58.200 0.005 0.000 1.030 3 S CB 1.202 64.406 63.200 0.007 0.000 1.031 3 S HN -0.033 8.280 8.310 0.004 0.000 0.483 4 S N 6.087 121.791 115.700 0.006 0.000 2.552 4 S HA 0.208 4.739 4.470 0.006 -0.058 0.246 4 S C -0.898 173.706 174.600 0.007 0.000 1.019 4 S CA 0.768 58.972 58.200 0.006 0.000 1.045 4 S CB -0.250 62.953 63.200 0.004 0.000 0.784 4 S HN 0.535 8.848 8.310 0.005 0.000 0.453 5 V N -6.898 113.021 119.914 0.008 0.000 3.062 5 V HA 0.222 4.347 4.120 0.008 0.000 0.231 5 V C -1.641 174.460 176.094 0.013 0.000 1.632 5 V CA -0.349 61.957 62.300 0.009 0.000 1.115 5 V CB 1.531 33.359 31.823 0.008 0.000 1.041 5 V HN -0.438 7.666 8.190 0.009 0.092 0.443 6 C N 1.297 120.605 119.300 0.014 0.000 3.008 6 C HA 0.642 5.115 4.460 0.023 0.000 0.405 6 C C -1.490 173.512 174.990 0.019 0.000 1.046 6 C CA -0.042 58.988 59.018 0.020 0.000 1.249 6 C CB 1.804 29.558 27.740 0.023 0.000 1.656 6 C HN -0.644 7.593 8.230 0.012 0.000 0.517 7 V N 6.906 126.831 119.914 0.020 0.000 3.914 7 V HA 0.413 4.540 4.120 0.011 0.000 0.187 7 V C -1.510 174.592 176.094 0.013 0.000 1.258 7 V CA 0.323 62.630 62.300 0.013 0.000 1.298 7 V CB 1.934 33.761 31.823 0.008 0.000 1.453 7 V HN -0.083 8.120 8.190 0.022 0.000 0.553 8 S N 1.561 117.269 115.700 0.014 0.000 2.618 8 S HA 0.123 4.591 4.470 -0.003 0.000 0.242 8 S C 0.349 174.972 174.600 0.038 0.000 0.972 8 S CA 0.265 58.472 58.200 0.011 0.000 1.004 8 S CB -0.267 62.936 63.200 0.004 0.000 0.778 8 S HN -0.359 7.959 8.310 0.015 0.000 0.459 9 S N 2.139 117.874 115.700 0.057 0.000 2.370 9 S HA -0.268 4.379 4.470 0.074 -0.132 0.226 9 S C -0.555 174.157 174.600 0.187 0.000 1.033 9 S CA 3.366 61.622 58.200 0.092 0.000 1.011 9 S CB 0.100 63.347 63.200 0.080 0.000 0.852 9 S HN 0.263 8.497 8.310 0.046 0.103 0.457 10 Y N -1.776 118.524 120.300 -0.000 0.000 2.998 10 Y HA 0.120 4.670 4.550 -0.000 0.000 0.264 10 Y C -1.452 174.448 175.900 -0.000 0.000 1.092 10 Y CA -0.783 57.317 58.100 -0.000 0.000 1.247 10 Y CB 0.549 39.009 38.460 -0.000 0.000 1.283 10 Y HN -0.264 8.093 8.280 0.135 0.004 0.605 11 R N 3.068 123.490 120.500 -0.131 0.000 4.464 11 R HA -0.025 4.201 4.340 -0.190 0.000 0.229 11 R C 0.291 176.457 176.300 -0.224 0.000 1.916 11 R CA -1.357 54.642 56.100 -0.169 0.000 1.601 11 R CB -2.376 27.883 30.300 -0.069 0.000 1.315 11 R HN 0.121 8.371 8.270 -0.034 0.000 0.725 12 G N -1.320 107.240 108.800 -0.399 0.000 2.321 12 G HA2 -0.457 3.289 3.960 -0.356 0.000 0.287 12 G HA3 -0.457 3.364 3.960 -0.232 0.000 0.287 12 G C -0.957 173.856 174.900 -0.146 0.000 1.018 12 G CA 0.696 45.623 45.100 -0.287 0.000 0.855 12 G HN -0.055 7.709 8.290 -0.700 0.106 0.507 13 R N -2.876 117.557 120.500 -0.112 0.000 2.764 13 R HA 0.151 4.466 4.340 -0.042 0.000 0.270 13 R C -2.107 174.185 176.300 -0.013 0.000 1.014 13 R CA -1.349 54.722 56.100 -0.048 0.000 0.904 13 R CB 2.986 33.262 30.300 -0.040 0.000 1.236 13 R HN -0.614 7.547 8.270 -0.138 0.026 0.466 14 K N -0.835 119.565 120.400 -0.000 0.000 3.012 14 K HA 0.419 4.755 4.320 0.027 0.000 0.207 14 K C -0.098 176.509 176.600 0.011 0.000 1.130 14 K CA -0.433 55.864 56.287 0.016 0.000 1.021 14 K CB 0.332 32.845 32.500 0.021 0.000 0.736 14 K HN 0.187 8.434 8.250 -0.006 0.000 0.448 15 S N -0.396 115.308 115.700 0.006 0.000 2.346 15 S HA -0.043 4.430 4.470 0.005 0.000 0.204 15 S C 0.390 174.995 174.600 0.008 0.000 1.008 15 S CA 1.862 60.065 58.200 0.005 0.000 0.925 15 S CB 1.002 64.202 63.200 0.000 0.000 0.903 15 S HN -0.029 8.282 8.310 0.002 0.000 0.537 16 G N 0.399 109.203 108.800 0.007 0.000 2.915 16 G HA2 0.048 4.091 3.960 0.009 0.000 0.298 16 G HA3 0.048 4.012 3.960 0.008 0.000 0.298 16 G C -2.639 172.271 174.900 0.016 0.000 0.837 16 G CA -0.615 44.491 45.100 0.010 0.000 1.752 16 G HN -0.489 7.804 8.290 0.005 0.000 0.526 17 N N 3.709 122.419 118.700 0.018 0.000 3.570 17 N HA 0.002 4.771 4.740 0.025 -0.015 0.193 17 N C -1.627 173.896 175.510 0.022 0.000 1.465 17 N CA 0.019 53.084 53.050 0.025 0.000 0.791 17 N CB 1.320 39.830 38.487 0.038 0.000 1.677 17 N HN -0.548 7.814 8.380 0.015 0.027 0.678 18 K N 3.756 124.167 120.400 0.017 0.000 2.679 18 K HA 0.264 4.592 4.320 0.014 0.000 0.280 18 K C -2.027 174.582 176.600 0.015 0.000 1.040 18 K CA -2.127 54.168 56.287 0.014 0.000 1.002 18 K CB -1.458 31.048 32.500 0.010 0.000 1.276 18 K HN -0.522 7.738 8.250 0.015 0.000 0.492 19 P HA 0.118 4.544 4.420 0.010 0.000 0.268 19 P C -1.408 175.896 177.300 0.008 0.000 1.204 19 P CA -1.692 61.413 63.100 0.009 0.000 0.768 19 P CB -0.727 30.976 31.700 0.005 0.000 0.842 20 P HA -0.249 4.176 4.420 0.009 0.000 0.222 20 P C -0.344 176.958 177.300 0.002 0.000 1.139 20 P CA 1.623 64.726 63.100 0.004 0.000 0.790 20 P CB 0.263 31.961 31.700 -0.004 0.000 0.757 21 S N -1.650 114.051 115.700 0.002 0.000 2.363 21 S HA -0.182 4.288 4.470 -0.001 0.000 0.218 21 S C 0.807 175.408 174.600 0.002 0.000 1.035 21 S CA 2.094 60.295 58.200 0.001 0.000 1.043 21 S CB 0.140 63.340 63.200 0.001 0.000 0.986 21 S HN -0.326 7.873 8.310 0.002 0.112 0.423 22 K N -1.416 118.986 120.400 0.004 0.000 3.013 22 K HA 0.078 4.400 4.320 0.003 0.000 0.321 22 K C -0.155 176.449 176.600 0.006 0.000 1.004 22 K CA -0.324 55.966 56.287 0.004 0.000 1.441 22 K CB 0.861 33.364 32.500 0.004 0.000 1.653 22 K HN -0.562 7.690 8.250 0.004 0.000 0.661 23 T N 0.545 115.103 114.554 0.006 0.000 2.780 23 T HA 0.084 4.439 4.350 0.008 0.000 0.294 23 T C 0.669 175.375 174.700 0.010 0.000 0.949 23 T CA -0.190 61.915 62.100 0.008 0.000 1.074 23 T CB -0.173 68.699 68.868 0.007 0.000 0.910 23 T HN 0.170 8.413 8.240 0.006 0.000 0.501 24 C N 5.898 125.206 119.300 0.014 0.000 3.305 24 C HA 0.025 4.584 4.460 0.017 -0.089 0.566 24 C C -2.369 172.631 174.990 0.017 0.000 1.178 24 C CA -1.275 57.754 59.018 0.018 0.000 1.317 24 C CB -2.846 24.909 27.740 0.025 0.000 1.634 24 C HN 0.581 8.819 8.230 0.014 0.000 0.643 25 L N 0.109 121.340 121.223 0.013 0.000 2.393 25 L HA 0.296 4.694 4.340 0.011 -0.052 0.260 25 L C 1.042 177.917 176.870 0.008 0.000 1.002 25 L CA -1.342 53.504 54.840 0.010 0.000 0.818 25 L CB 3.075 45.139 42.059 0.009 0.000 1.369 25 L HN -0.194 7.958 8.230 0.011 0.085 0.412 26 K N 2.168 122.572 120.400 0.007 0.000 2.211 26 K HA -0.296 4.086 4.320 0.006 -0.057 0.204 26 K C 1.115 177.718 176.600 0.005 0.000 1.047 26 K CA 3.145 59.435 56.287 0.006 0.000 0.935 26 K CB -0.092 32.410 32.500 0.004 0.000 0.728 26 K HN 0.618 8.872 8.250 0.007 0.000 0.452 27 E N -3.508 116.694 120.200 0.005 0.000 2.160 27 E HA -0.244 4.108 4.350 0.003 0.000 0.195 27 E C 0.753 177.355 176.600 0.004 0.000 0.991 27 E CA 1.708 58.111 56.400 0.004 0.000 0.810 27 E CB -0.280 29.423 29.700 0.004 0.000 0.742 27 E HN -0.045 8.286 8.360 0.005 0.032 0.466 28 E N -2.426 117.777 120.200 0.005 0.000 3.491 28 E HA 0.026 4.379 4.350 0.004 0.000 0.337 28 E C -0.219 176.384 176.600 0.005 0.000 0.545 28 E CA -0.952 55.451 56.400 0.005 0.000 2.130 28 E CB 0.721 30.424 29.700 0.005 0.000 2.087 28 E HN -0.610 7.729 8.360 0.006 0.024 0.434 29 M N 0.477 120.080 119.600 0.005 0.000 2.358 29 M HA -0.190 4.292 4.480 0.005 0.000 0.264 29 M C 0.431 176.735 176.300 0.006 0.000 1.064 29 M CA 1.833 57.136 55.300 0.005 0.000 1.093 29 M CB 0.415 33.018 32.600 0.005 0.000 1.401 29 M HN 0.116 8.409 8.290 0.005 0.000 0.440 30 A N 0.000 122.824 122.820 0.007 0.000 2.254 30 A HA 0.000 4.325 4.320 0.009 0.000 0.244 30 A CA 0.000 52.042 52.037 0.008 0.000 0.836 30 A CB 0.000 19.006 19.000 0.010 0.000 0.831 30 A HN 0.000 8.117 8.150 0.008 0.037 0.486