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_C 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 0.000 177.477 177.584 -0.178 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 F N 0.168 120.088 119.950 -0.050 0.000 2.546 2 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 2 F C 0.590 176.342 175.800 -0.081 0.000 1.076 2 F CA -0.394 57.565 58.000 -0.069 0.000 0.928 2 F CB 2.771 41.709 39.000 -0.103 0.000 1.189 2 F HN 0.433 nan 8.300 nan 0.000 0.465 3 T N 1.747 116.347 114.554 0.078 0.000 2.848 3 T HA 0.593 4.943 4.350 0.000 0.000 0.285 3 T C -1.150 173.492 174.700 -0.097 0.000 0.995 3 T CA -0.471 61.619 62.100 -0.017 0.000 0.970 3 T CB 1.024 69.900 68.868 0.015 0.000 0.976 3 T HN 0.644 nan 8.240 nan 0.000 0.441 4 c N 2.546 120.989 118.600 -0.261 0.000 2.634 4 c HA 0.771 5.341 4.570 0.000 0.000 0.313 4 c C -0.499 173.305 174.090 -0.477 0.000 1.198 4 c CA -0.906 55.152 56.329 -0.452 0.000 1.605 4 c CB 0.724 42.636 42.510 -0.997 0.000 2.196 4 c HN 0.985 nan 8.230 nan 0.000 0.486 5 H N -0.940 117.971 119.070 -0.266 0.000 2.768 5 H HA 0.441 4.997 4.556 0.000 0.000 0.371 5 H C -0.780 174.516 175.328 -0.053 0.000 1.151 5 H CA -0.347 55.632 56.048 -0.115 0.000 1.165 5 H CB 0.980 30.656 29.762 -0.144 0.000 1.722 5 H HN 0.720 nan 8.280 nan 0.000 0.543 6 c N 3.410 122.102 118.600 0.154 0.000 2.566 6 c HA 0.498 5.068 4.570 0.000 0.000 0.393 6 c C 0.272 174.412 174.090 0.084 0.000 1.309 6 c CA -0.364 56.047 56.329 0.137 0.000 1.801 6 c CB -1.438 41.111 42.510 0.066 0.000 2.493 6 c HN 0.667 nan 8.230 nan 0.000 0.575 7 R N 2.028 122.609 120.500 0.135 0.000 2.799 7 R HA 0.399 4.739 4.340 0.000 0.000 0.270 7 R C 0.608 177.047 176.300 0.232 0.000 1.010 7 R CA -0.943 55.243 56.100 0.144 0.000 0.916 7 R CB 1.529 31.815 30.300 -0.024 0.000 1.228 7 R HN 0.590 nan 8.270 nan 0.000 0.469 8 R N 0.439 121.053 120.500 0.190 0.000 2.066 8 R HA -0.018 4.322 4.340 0.000 0.000 0.232 8 R C 0.410 176.715 176.300 0.008 0.000 1.131 8 R CA 1.614 57.727 56.100 0.022 0.000 0.955 8 R CB 0.013 30.313 30.300 -0.000 0.000 0.851 8 R HN 0.661 nan 8.270 nan 0.000 0.432 9 S N -1.158 114.559 115.700 0.027 0.000 2.546 9 S HA 0.366 4.836 4.470 0.000 0.000 0.274 9 S C -0.355 174.250 174.600 0.009 0.000 1.121 9 S CA -1.226 56.984 58.200 0.016 0.000 0.887 9 S CB 1.860 65.075 63.200 0.024 0.000 1.094 9 S HN 0.136 nan 8.310 nan 0.000 0.474 10 c N 3.016 121.612 118.600 -0.007 0.000 2.605 10 c HA 0.435 5.005 4.570 0.000 0.000 0.404 10 c C 0.373 174.520 174.090 0.094 0.000 1.284 10 c CA -0.511 55.796 56.329 -0.037 0.000 2.199 10 c CB -1.147 41.344 42.510 -0.032 0.000 2.647 10 c HN 0.758 nan 8.230 nan 0.000 0.604 11 Y N 1.582 121.883 120.300 0.001 0.000 2.546 11 Y HA 0.036 4.586 4.550 0.000 0.000 0.351 11 Y C 2.008 177.914 175.900 0.010 0.000 1.266 11 Y CA 0.209 58.308 58.100 -0.002 0.000 1.487 11 Y CB 0.029 38.482 38.460 -0.012 0.000 1.365 11 Y HN 0.869 nan 8.280 nan 0.000 0.642 12 S N -1.416 114.388 115.700 0.174 0.000 2.442 12 S HA -0.155 4.315 4.470 0.000 0.000 0.236 12 S C 1.409 176.072 174.600 0.106 0.000 1.007 12 S CA 1.248 59.509 58.200 0.102 0.000 0.965 12 S CB -0.983 62.250 63.200 0.055 0.000 0.773 12 S HN 0.796 nan 8.310 nan 0.000 0.504 13 T N -0.817 113.816 114.554 0.131 0.000 3.088 13 T HA 0.214 4.564 4.350 0.000 0.000 0.259 13 T C 0.398 175.175 174.700 0.129 0.000 1.122 13 T CA 0.030 62.199 62.100 0.114 0.000 1.095 13 T CB -0.236 68.696 68.868 0.106 0.000 0.930 13 T HN 0.522 nan 8.240 nan 0.000 0.508 14 E N 0.243 120.528 120.200 0.141 0.000 2.212 14 E HA 0.493 4.843 4.350 0.000 0.000 0.270 14 E C -1.688 175.012 176.600 0.165 0.000 0.956 14 E CA -1.075 55.400 56.400 0.126 0.000 0.825 14 E CB 1.434 31.165 29.700 0.051 0.000 1.167 14 E HN 0.361 nan 8.360 nan 0.000 0.400 15 Y N 0.637 120.967 120.300 0.050 0.000 2.360 15 Y HA 0.225 4.775 4.550 0.000 0.000 0.337 15 Y C -0.253 175.697 175.900 0.084 0.000 1.039 15 Y CA -0.635 57.512 58.100 0.077 0.000 1.109 15 Y CB 1.788 40.317 38.460 0.114 0.000 1.201 15 Y HN 0.390 nan 8.280 nan 0.000 0.458 16 S N 6.084 121.476 115.700 -0.513 0.000 2.416 16 S HA 0.115 4.585 4.470 0.000 0.000 0.302 16 S C -0.876 173.562 174.600 -0.270 0.000 1.120 16 S CA -0.193 57.826 58.200 -0.302 0.000 1.067 16 S CB -0.586 62.450 63.200 -0.273 0.000 1.057 16 S HN 0.668 nan 8.310 nan 0.000 0.518 17 Y N 5.307 125.602 120.300 -0.008 0.000 2.696 17 Y HA 0.482 5.032 4.550 -0.000 0.000 0.378 17 Y C 0.768 176.823 175.900 0.258 0.000 1.012 17 Y CA 0.772 59.002 58.100 0.217 0.000 1.396 17 Y CB -0.370 38.286 38.460 0.327 0.000 1.415 17 Y HN 1.013 nan 8.280 nan 0.000 0.569 18 G N 0.420 109.295 108.800 0.124 0.000 2.610 18 G HA2 -0.176 3.784 3.960 0.000 0.000 0.304 18 G HA3 -0.176 3.784 3.960 0.000 0.000 0.304 18 G C -0.830 174.155 174.900 0.143 0.000 1.309 18 G CA -0.607 44.550 45.100 0.095 0.000 0.906 18 G HN 0.265 nan 8.290 nan 0.000 0.521 19 T N -0.214 114.386 114.554 0.076 0.000 2.829 19 T HA 0.533 4.883 4.350 0.000 0.000 0.282 19 T C -0.229 174.503 174.700 0.053 0.000 0.990 19 T CA 0.428 62.570 62.100 0.070 0.000 1.028 19 T CB 1.340 70.224 68.868 0.026 0.000 0.951 19 T HN 1.373 nan 8.240 nan 0.000 0.460 20 c N 4.991 123.657 118.600 0.111 0.000 2.319 20 c HA 0.705 5.275 4.570 0.000 0.000 0.323 20 c C 0.662 174.806 174.090 0.090 0.000 1.277 20 c CA -0.627 55.744 56.329 0.070 0.000 1.517 20 c CB -0.717 41.892 42.510 0.164 0.000 2.206 20 c HN 1.011 nan 8.230 nan 0.000 0.486 21 T N 3.504 118.082 114.554 0.039 0.000 2.771 21 T HA 0.549 4.899 4.350 0.000 0.000 0.291 21 T C -0.434 174.281 174.700 0.025 0.000 0.954 21 T CA -0.493 61.644 62.100 0.062 0.000 1.045 21 T CB 0.938 69.826 68.868 0.032 0.000 0.917 21 T HN 0.557 nan 8.240 nan 0.000 0.484 22 V N 6.694 126.626 119.914 0.030 0.000 2.311 22 V HA 0.282 4.402 4.120 0.000 0.000 0.275 22 V C 0.843 176.932 176.094 -0.009 0.000 1.022 22 V CA -0.766 61.488 62.300 -0.076 0.000 0.830 22 V CB 0.269 31.882 31.823 -0.350 0.000 1.012 22 V HN 1.133 nan 8.190 nan 0.000 0.452 23 M N 4.018 123.612 119.600 -0.009 0.000 2.206 23 M HA -0.242 4.238 4.480 0.000 0.000 0.197 23 M C 1.163 177.477 176.300 0.023 0.000 0.375 23 M CA 1.142 56.445 55.300 0.005 0.000 0.410 23 M CB -1.414 31.188 32.600 0.003 0.000 1.204 23 M HN 1.180 nan 8.290 nan 0.000 0.932 24 G N 0.148 108.964 108.800 0.027 0.000 2.136 24 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 24 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 24 G C -0.109 174.821 174.900 0.050 0.000 0.989 24 G CA 0.194 45.312 45.100 0.031 0.000 0.682 24 G HN 0.637 nan 8.290 nan 0.000 0.522 25 I N 0.568 121.192 120.570 0.090 0.000 2.447 25 I HA 0.222 4.392 4.170 0.000 0.000 0.287 25 I C -0.474 175.763 176.117 0.199 0.000 1.023 25 I CA -1.182 60.191 61.300 0.122 0.000 1.083 25 I CB 1.562 39.655 38.000 0.156 0.000 1.245 25 I HN -0.107 nan 8.210 nan 0.000 0.434 26 N N 5.017 123.773 118.700 0.094 0.000 2.359 26 N HA 0.087 4.827 4.740 0.000 0.000 0.261 26 N C -0.556 174.975 175.510 0.035 0.000 1.267 26 N CA 0.657 53.754 53.050 0.078 0.000 0.864 26 N CB 0.161 38.654 38.487 0.010 0.000 1.063 26 N HN 0.479 nan 8.380 nan 0.000 0.474 27 H N 0.144 119.230 119.070 0.026 0.000 2.906 27 H HA 0.517 5.073 4.556 0.000 0.000 0.337 27 H C -0.101 175.258 175.328 0.052 0.000 1.257 27 H CA -0.649 55.421 56.048 0.036 0.000 1.192 27 H CB 1.219 31.008 29.762 0.045 0.000 1.912 27 H HN 0.313 nan 8.280 nan 0.000 0.573 28 R N 0.351 120.962 120.500 0.186 0.000 2.428 28 R HA 0.272 4.612 4.340 0.000 0.000 0.294 28 R C -1.005 175.432 176.300 0.229 0.000 1.000 28 R CA -0.731 55.459 56.100 0.149 0.000 0.960 28 R CB 0.998 31.337 30.300 0.065 0.000 1.076 28 R HN 0.312 nan 8.270 nan 0.000 0.475 29 F N 3.372 123.359 119.950 0.062 0.000 2.368 29 F HA 0.249 4.776 4.527 -0.000 0.000 0.362 29 F C -0.640 175.212 175.800 0.086 0.000 1.137 29 F CA -1.182 56.863 58.000 0.075 0.000 1.161 29 F CB 0.365 39.426 39.000 0.103 0.000 1.265 29 F HN 0.426 nan 8.300 nan 0.000 0.530 30 c N 5.521 124.005 118.600 -0.194 0.000 2.273 30 c HA 0.590 5.160 4.570 0.000 0.000 0.328 30 c C -0.175 173.757 174.090 -0.263 0.000 1.275 30 c CA -0.882 55.345 56.329 -0.170 0.000 1.704 30 c CB -0.788 41.641 42.510 -0.135 0.000 2.326 30 c HN 0.877 nan 8.230 nan 0.000 0.517 31 c N 4.469 122.981 118.600 -0.147 0.000 2.561 31 c HA 0.883 5.453 4.570 0.000 0.000 0.319 31 c C 0.056 174.173 174.090 0.045 0.000 1.198 31 c CA -0.553 55.697 56.329 -0.130 0.000 1.665 31 c CB 0.734 43.129 42.510 -0.192 0.000 2.258 31 c HN 0.966 nan 8.230 nan 0.000 0.493 32 L N 0.000 121.262 121.223 0.065 0.000 0.000 32 L HA 0.000 4.340 4.340 0.000 0.000 0.000 32 L CA 0.000 54.899 54.840 0.099 0.000 0.000 32 L CB 0.000 42.106 42.059 0.078 0.000 0.000 32 L HN 0.000 nan 8.230 nan 0.000 0.000