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 1zmq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTcHcRRSc YSTEYSYGTc TVMGINHRFc cL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.054 0.000 1.274 1 A CA 0.000 52.077 52.037 0.066 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 F N 0.076 120.034 119.950 0.013 0.000 2.546 2 F HA 0.768 5.295 4.527 -0.001 0.000 0.320 2 F C 0.542 176.336 175.800 -0.011 0.000 1.076 2 F CA -0.364 57.641 58.000 0.009 0.000 0.928 2 F CB 2.752 41.767 39.000 0.024 0.000 1.189 2 F HN 0.431 nan 8.300 nan 0.000 0.465 3 T N 1.672 116.309 114.554 0.138 0.000 2.824 3 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 3 T C -1.099 173.565 174.700 -0.059 0.000 0.993 3 T CA -0.482 61.628 62.100 0.017 0.000 0.967 3 T CB 1.001 69.883 68.868 0.024 0.000 0.960 3 T HN 0.630 nan 8.240 nan 0.000 0.441 4 c N 2.482 120.937 118.600 -0.243 0.000 2.634 4 c HA 0.766 5.336 4.570 -0.000 0.000 0.313 4 c C -0.485 173.302 174.090 -0.504 0.000 1.198 4 c CA -0.918 55.146 56.329 -0.441 0.000 1.605 4 c CB 0.684 42.591 42.510 -1.005 0.000 2.196 4 c HN 0.987 nan 8.230 nan 0.000 0.486 5 H N -0.914 117.987 119.070 -0.283 0.000 2.806 5 H HA 0.433 4.989 4.556 -0.000 0.000 0.367 5 H C -0.818 174.469 175.328 -0.069 0.000 1.136 5 H CA -0.344 55.623 56.048 -0.134 0.000 1.178 5 H CB 0.989 30.657 29.762 -0.157 0.000 1.718 5 H HN 0.712 nan 8.280 nan 0.000 0.540 6 c N 3.421 122.111 118.600 0.151 0.000 2.482 6 c HA 0.504 5.073 4.570 -0.000 0.000 0.378 6 c C 0.216 174.403 174.090 0.161 0.000 1.284 6 c CA -0.390 56.035 56.329 0.160 0.000 1.826 6 c CB -1.300 41.247 42.510 0.063 0.000 2.473 6 c HN 0.678 nan 8.230 nan 0.000 0.562 7 R N 2.120 122.742 120.500 0.203 0.000 2.740 7 R HA 0.363 4.703 4.340 -0.000 0.000 0.273 7 R C 0.528 176.924 176.300 0.159 0.000 0.998 7 R CA -0.870 55.339 56.100 0.182 0.000 0.900 7 R CB 1.650 31.956 30.300 0.010 0.000 1.223 7 R HN 0.623 nan 8.270 nan 0.000 0.466 8 R N 0.215 120.746 120.500 0.051 0.000 2.115 8 R HA 0.060 4.400 4.340 -0.000 0.000 0.230 8 R C 0.083 176.358 176.300 -0.041 0.000 1.111 8 R CA 1.023 57.044 56.100 -0.132 0.000 0.976 8 R CB 0.176 30.365 30.300 -0.185 0.000 0.870 8 R HN 0.302 nan 8.270 nan 0.000 0.445 9 S N -0.541 115.165 115.700 0.010 0.000 2.614 9 S HA 0.254 4.724 4.470 -0.000 0.000 0.288 9 S C -0.553 174.073 174.600 0.043 0.000 1.137 9 S CA -0.874 57.342 58.200 0.026 0.000 0.992 9 S CB 1.824 65.049 63.200 0.043 0.000 1.026 9 S HN 0.190 nan 8.310 nan 0.000 0.486 10 c N 3.990 122.603 118.600 0.022 0.000 2.689 10 c HA 0.275 4.845 4.570 -0.000 0.000 0.409 10 c C 0.411 174.583 174.090 0.135 0.000 1.293 10 c CA -0.588 55.743 56.329 0.004 0.000 2.136 10 c CB -1.080 41.422 42.510 -0.013 0.000 2.719 10 c HN 0.664 nan 8.230 nan 0.000 0.644 11 Y N 1.557 121.857 120.300 -0.001 0.000 2.385 11 Y HA 0.094 4.644 4.550 -0.000 0.000 0.346 11 Y C 1.964 177.866 175.900 0.005 0.000 1.270 11 Y CA -0.120 57.977 58.100 -0.005 0.000 1.472 11 Y CB 0.051 38.504 38.460 -0.013 0.000 1.354 11 Y HN 0.873 nan 8.280 nan 0.000 0.611 12 S N -1.100 114.698 115.700 0.162 0.000 2.419 12 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 12 S C 1.412 176.072 174.600 0.100 0.000 1.019 12 S CA 1.465 59.721 58.200 0.093 0.000 0.982 12 S CB -1.014 62.215 63.200 0.047 0.000 0.789 12 S HN 0.800 nan 8.310 nan 0.000 0.490 13 T N -1.255 113.376 114.554 0.129 0.000 3.129 13 T HA 0.286 4.636 4.350 -0.000 0.000 0.251 13 T C 0.280 175.053 174.700 0.122 0.000 1.117 13 T CA -0.208 61.959 62.100 0.111 0.000 1.034 13 T CB -0.213 68.718 68.868 0.105 0.000 0.968 13 T HN 0.496 nan 8.240 nan 0.000 0.526 14 E N 0.300 120.578 120.200 0.130 0.000 2.222 14 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 14 E C -1.696 174.988 176.600 0.140 0.000 0.963 14 E CA -1.141 55.324 56.400 0.110 0.000 0.837 14 E CB 1.410 31.129 29.700 0.032 0.000 1.183 14 E HN 0.384 nan 8.360 nan 0.000 0.403 15 Y N 0.835 121.150 120.300 0.024 0.000 2.341 15 Y HA 0.240 4.790 4.550 -0.000 0.000 0.337 15 Y C -0.284 175.642 175.900 0.043 0.000 1.014 15 Y CA -0.620 57.491 58.100 0.019 0.000 1.111 15 Y CB 1.639 40.092 38.460 -0.011 0.000 1.194 15 Y HN 0.370 nan 8.280 nan 0.000 0.462 16 S N 6.567 121.922 115.700 -0.575 0.000 2.405 16 S HA 0.131 4.600 4.470 -0.000 0.000 0.291 16 S C -1.007 173.368 174.600 -0.375 0.000 1.137 16 S CA -0.235 57.753 58.200 -0.354 0.000 1.061 16 S CB -0.377 62.664 63.200 -0.265 0.000 1.001 16 S HN 0.609 nan 8.310 nan 0.000 0.507 17 Y N 5.285 125.538 120.300 -0.078 0.000 2.602 17 Y HA 0.479 5.029 4.550 -0.001 0.000 0.373 17 Y C 0.578 176.618 175.900 0.233 0.000 0.960 17 Y CA -0.221 57.981 58.100 0.171 0.000 1.281 17 Y CB -0.107 38.579 38.460 0.377 0.000 1.308 17 Y HN 0.999 nan 8.280 nan 0.000 0.595 18 G N 0.904 109.874 108.800 0.284 0.000 2.631 18 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.504 18 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.504 18 G C -0.480 174.490 174.900 0.117 0.000 1.306 18 G CA -0.520 44.668 45.100 0.146 0.000 0.897 18 G HN 0.743 nan 8.290 nan 0.000 0.520 19 T N -2.708 111.868 114.554 0.037 0.000 2.907 19 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 19 T C 0.118 174.817 174.700 -0.002 0.000 1.004 19 T CA 0.079 62.204 62.100 0.042 0.000 1.063 19 T CB 1.695 70.575 68.868 0.020 0.000 0.992 19 T HN 2.028 nan 8.240 nan 0.000 0.483 20 c N 3.166 121.805 118.600 0.065 0.000 2.369 20 c HA 0.683 5.253 4.570 -0.000 0.000 0.322 20 c C 0.150 174.264 174.090 0.040 0.000 1.258 20 c CA -0.288 56.054 56.329 0.022 0.000 1.487 20 c CB 0.195 42.777 42.510 0.119 0.000 2.165 20 c HN 1.038 nan 8.230 nan 0.000 0.483 21 T N 5.486 120.030 114.554 -0.015 0.000 2.733 21 T HA 0.441 4.790 4.350 -0.000 0.000 0.294 21 T C -0.303 174.362 174.700 -0.058 0.000 0.956 21 T CA -0.149 61.952 62.100 0.003 0.000 0.987 21 T CB 0.771 69.634 68.868 -0.007 0.000 0.920 21 T HN 0.578 nan 8.240 nan 0.000 0.470 22 V N 6.212 126.062 119.914 -0.106 0.000 2.357 22 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 22 V C 0.514 176.565 176.094 -0.073 0.000 1.018 22 V CA -0.855 61.316 62.300 -0.214 0.000 0.841 22 V CB 1.145 32.579 31.823 -0.647 0.000 0.991 22 V HN 0.946 nan 8.190 nan 0.000 0.437 23 M N 3.683 123.256 119.600 -0.044 0.000 2.393 23 M HA -0.224 4.255 4.480 -0.000 0.000 0.201 23 M C 1.266 177.576 176.300 0.017 0.000 0.403 23 M CA 1.217 56.513 55.300 -0.006 0.000 0.471 23 M CB -2.061 30.543 32.600 0.007 0.000 1.669 23 M HN 1.428 nan 8.290 nan 0.000 0.864 24 G N -0.388 108.419 108.800 0.013 0.000 2.179 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 24 G C 0.110 175.041 174.900 0.052 0.000 0.977 24 G CA 0.389 45.504 45.100 0.024 0.000 0.641 24 G HN 0.576 nan 8.290 nan 0.000 0.533 25 I N 0.994 121.623 120.570 0.098 0.000 2.354 25 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 25 I C 0.331 176.606 176.117 0.262 0.000 0.989 25 I CA -1.066 60.330 61.300 0.161 0.000 1.188 25 I CB 1.487 39.624 38.000 0.228 0.000 1.342 25 I HN 0.077 nan 8.210 nan 0.000 0.457 26 N N 5.768 124.554 118.700 0.143 0.000 2.434 26 N HA 0.008 4.748 4.740 -0.000 0.000 0.268 26 N C -0.815 174.770 175.510 0.126 0.000 1.256 26 N CA 0.639 53.763 53.050 0.123 0.000 0.914 26 N CB 0.119 38.631 38.487 0.041 0.000 1.088 26 N HN 0.485 nan 8.380 nan 0.000 0.478 27 H N 1.470 120.553 119.070 0.023 0.000 2.812 27 H HA 0.528 5.084 4.556 -0.000 0.000 0.355 27 H C -0.014 175.343 175.328 0.048 0.000 1.207 27 H CA -0.570 55.499 56.048 0.035 0.000 1.217 27 H CB 0.906 30.696 29.762 0.046 0.000 1.874 27 H HN 0.323 nan 8.280 nan 0.000 0.581 28 R N 0.596 121.198 120.500 0.171 0.000 2.457 28 R HA 0.203 4.543 4.340 -0.000 0.000 0.284 28 R C -0.814 175.618 176.300 0.221 0.000 1.024 28 R CA -0.649 55.537 56.100 0.143 0.000 1.025 28 R CB 0.455 30.796 30.300 0.067 0.000 1.063 28 R HN 0.448 nan 8.270 nan 0.000 0.493 29 F N 2.565 122.538 119.950 0.038 0.000 2.335 29 F HA 0.224 4.750 4.527 -0.001 0.000 0.365 29 F C -0.591 175.251 175.800 0.071 0.000 1.122 29 F CA -1.073 56.948 58.000 0.035 0.000 1.151 29 F CB 0.416 39.414 39.000 -0.004 0.000 1.282 29 F HN 0.309 nan 8.300 nan 0.000 0.513 30 c N 5.550 124.050 118.600 -0.166 0.000 2.264 30 c HA 0.590 5.160 4.570 -0.000 0.000 0.324 30 c C -0.224 173.749 174.090 -0.196 0.000 1.267 30 c CA -0.949 55.302 56.329 -0.130 0.000 1.618 30 c CB -0.852 41.591 42.510 -0.112 0.000 2.278 30 c HN 0.874 nan 8.230 nan 0.000 0.499 31 c N 4.462 123.022 118.600 -0.067 0.000 2.493 31 c HA 0.894 5.463 4.570 -0.000 0.000 0.326 31 c C 0.083 174.241 174.090 0.112 0.000 1.200 31 c CA -0.551 55.771 56.329 -0.012 0.000 1.739 31 c CB 0.730 43.287 42.510 0.078 0.000 2.300 31 c HN 0.973 nan 8.230 nan 0.000 0.500 32 L N 0.000 121.298 121.223 0.126 0.000 0.000 32 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 32 L CA 0.000 54.916 54.840 0.126 0.000 0.000 32 L CB 0.000 42.111 42.059 0.087 0.000 0.000 32 L HN 0.000 nan 8.230 nan 0.000 0.000