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_D 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 0.000 177.249 177.584 -0.559 0.000 1.274 1 A CA 0.000 51.893 52.037 -0.240 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 2 F N 0.245 120.166 119.950 -0.048 0.000 2.556 2 F HA 0.670 5.197 4.527 0.000 0.000 0.314 2 F C 0.458 176.204 175.800 -0.090 0.000 1.106 2 F CA -0.326 57.623 58.000 -0.085 0.000 0.911 2 F CB 2.856 41.756 39.000 -0.166 0.000 1.190 2 F HN 0.406 nan 8.300 nan 0.000 0.448 3 T N 2.500 117.089 114.554 0.058 0.000 2.779 3 T HA 0.602 4.952 4.350 0.000 0.000 0.280 3 T C -0.891 173.759 174.700 -0.082 0.000 0.987 3 T CA -0.390 61.699 62.100 -0.017 0.000 0.966 3 T CB 0.613 69.495 68.868 0.024 0.000 0.933 3 T HN 0.646 nan 8.240 nan 0.000 0.442 4 c N 2.871 121.286 118.600 -0.309 0.000 2.802 4 c HA 0.770 5.340 4.570 0.000 0.000 0.307 4 c C -0.687 172.938 174.090 -0.776 0.000 1.222 4 c CA -0.999 55.019 56.329 -0.519 0.000 1.580 4 c CB 1.002 42.953 42.510 -0.930 0.000 2.119 4 c HN 0.992 nan 8.230 nan 0.000 0.479 5 H N -1.110 117.657 119.070 -0.506 0.000 2.894 5 H HA 0.380 4.937 4.556 0.000 0.000 0.367 5 H C -1.011 174.138 175.328 -0.298 0.000 1.144 5 H CA -0.425 55.423 56.048 -0.333 0.000 1.180 5 H CB 0.890 30.494 29.762 -0.264 0.000 1.758 5 H HN 0.705 nan 8.280 nan 0.000 0.541 6 c N 3.883 122.477 118.600 -0.010 0.000 2.383 6 c HA 0.366 4.936 4.570 0.000 0.000 0.350 6 c C 0.338 174.528 174.090 0.167 0.000 1.173 6 c CA -0.412 55.992 56.329 0.126 0.000 1.645 6 c CB -1.942 40.694 42.510 0.209 0.000 2.221 6 c HN 0.568 nan 8.230 nan 0.000 0.528 7 R N 1.777 122.245 120.500 -0.053 0.000 2.803 7 R HA 0.404 4.744 4.340 0.000 0.000 0.276 7 R C 1.178 177.044 176.300 -0.723 0.000 0.978 7 R CA -0.843 55.055 56.100 -0.338 0.000 0.939 7 R CB 1.616 31.755 30.300 -0.269 0.000 1.179 7 R HN 0.640 nan 8.270 nan 0.000 0.472 8 R N 0.842 120.697 120.500 -1.076 0.000 2.091 8 R HA -0.080 4.260 4.340 0.000 0.000 0.238 8 R C 0.029 176.176 176.300 -0.256 0.000 1.136 8 R CA 1.814 57.516 56.100 -0.663 0.000 0.959 8 R CB 0.143 30.232 30.300 -0.352 0.000 0.856 8 R HN 0.665 nan 8.270 nan 0.000 0.437 9 S N -1.383 114.203 115.700 -0.190 0.000 2.540 9 S HA 0.403 4.873 4.470 0.000 0.000 0.275 9 S C -0.465 174.085 174.600 -0.082 0.000 1.123 9 S CA -1.256 56.884 58.200 -0.100 0.000 0.907 9 S CB 1.635 64.807 63.200 -0.047 0.000 1.081 9 S HN 0.211 nan 8.310 nan 0.000 0.476 10 c N 3.601 122.160 118.600 -0.069 0.000 2.676 10 c HA 0.351 4.922 4.570 0.000 0.000 0.416 10 c C 0.382 174.519 174.090 0.079 0.000 1.299 10 c CA -0.366 55.925 56.329 -0.063 0.000 2.048 10 c CB -1.252 41.231 42.510 -0.045 0.000 2.713 10 c HN 0.756 nan 8.230 nan 0.000 0.624 11 Y N 1.800 122.079 120.300 -0.034 0.000 2.511 11 Y HA 0.050 4.601 4.550 0.000 0.000 0.347 11 Y C 1.989 177.890 175.900 0.002 0.000 1.257 11 Y CA 0.108 58.193 58.100 -0.025 0.000 1.469 11 Y CB 0.035 38.475 38.460 -0.033 0.000 1.353 11 Y HN 0.879 nan 8.280 nan 0.000 0.617 12 S N -1.083 114.718 115.700 0.168 0.000 2.419 12 S HA -0.180 4.290 4.470 0.000 0.000 0.233 12 S C 1.450 176.125 174.600 0.126 0.000 1.016 12 S CA 1.438 59.702 58.200 0.107 0.000 0.974 12 S CB -1.047 62.186 63.200 0.056 0.000 0.786 12 S HN 0.800 nan 8.310 nan 0.000 0.492 13 T N -1.019 113.625 114.554 0.150 0.000 3.148 13 T HA 0.250 4.600 4.350 0.000 0.000 0.253 13 T C 0.381 175.185 174.700 0.174 0.000 1.134 13 T CA 0.001 62.187 62.100 0.143 0.000 1.051 13 T CB -0.225 68.721 68.868 0.129 0.000 0.959 13 T HN 0.538 nan 8.240 nan 0.000 0.525 14 E N -0.246 120.067 120.200 0.187 0.000 2.243 14 E HA 0.630 4.980 4.350 0.000 0.000 0.260 14 E C -1.747 175.015 176.600 0.271 0.000 0.985 14 E CA -1.092 55.426 56.400 0.197 0.000 0.858 14 E CB 1.447 31.198 29.700 0.085 0.000 1.210 14 E HN 0.314 nan 8.360 nan 0.000 0.411 15 Y N -0.319 120.092 120.300 0.184 0.000 2.534 15 Y HA 0.286 4.837 4.550 0.000 0.000 0.345 15 Y C -0.838 175.194 175.900 0.220 0.000 1.031 15 Y CA -0.672 57.518 58.100 0.150 0.000 1.022 15 Y CB 2.205 40.735 38.460 0.116 0.000 1.292 15 Y HN 0.431 nan 8.280 nan 0.000 0.459 16 S N 3.524 119.095 115.700 -0.215 0.000 2.475 16 S HA 0.266 4.736 4.470 0.000 0.000 0.281 16 S C -0.494 174.175 174.600 0.116 0.000 1.198 16 S CA -0.188 58.028 58.200 0.027 0.000 1.063 16 S CB 0.159 63.291 63.200 -0.113 0.000 0.972 16 S HN 0.643 nan 8.310 nan 0.000 0.486 17 Y N 3.622 124.046 120.300 0.207 0.000 2.458 17 Y HA 0.429 4.979 4.550 0.000 0.000 0.256 17 Y C 1.415 177.374 175.900 0.097 0.000 1.159 17 Y CA 0.334 58.545 58.100 0.186 0.000 1.261 17 Y CB 0.502 39.085 38.460 0.205 0.000 1.119 17 Y HN 0.874 nan 8.280 nan 0.000 0.524 18 G N -1.153 107.789 108.800 0.237 0.000 2.404 18 G HA2 0.290 4.251 3.960 0.000 0.000 0.253 18 G HA3 0.290 4.251 3.960 0.000 0.000 0.253 18 G C -1.256 173.726 174.900 0.136 0.000 1.253 18 G CA -0.736 44.429 45.100 0.108 0.000 0.917 18 G HN -0.189 nan 8.290 nan 0.000 0.480 19 T N -0.293 114.310 114.554 0.082 0.000 2.876 19 T HA 0.575 4.925 4.350 0.000 0.000 0.289 19 T C -0.786 173.973 174.700 0.098 0.000 1.014 19 T CA -0.193 61.965 62.100 0.097 0.000 0.986 19 T CB 1.383 70.282 68.868 0.052 0.000 1.021 19 T HN 0.826 nan 8.240 nan 0.000 0.458 20 c N 2.720 121.407 118.600 0.144 0.000 2.345 20 c HA 0.794 5.364 4.570 0.000 0.000 0.323 20 c C 0.463 174.588 174.090 0.058 0.000 1.276 20 c CA -0.762 55.635 56.329 0.113 0.000 1.543 20 c CB 0.547 43.161 42.510 0.173 0.000 2.211 20 c HN 0.872 nan 8.230 nan 0.000 0.493 21 T N 2.444 117.008 114.554 0.016 0.000 2.824 21 T HA 0.593 4.943 4.350 0.000 0.000 0.282 21 T C -0.659 174.023 174.700 -0.030 0.000 0.993 21 T CA -0.307 61.789 62.100 -0.008 0.000 0.967 21 T CB 1.441 70.309 68.868 -0.000 0.000 0.960 21 T HN 0.450 nan 8.240 nan 0.000 0.441 22 V N 5.915 125.797 119.914 -0.053 0.000 2.419 22 V HA 0.332 4.452 4.120 0.000 0.000 0.287 22 V C 0.443 176.513 176.094 -0.040 0.000 1.017 22 V CA -0.849 61.420 62.300 -0.052 0.000 0.844 22 V CB 0.988 32.762 31.823 -0.083 0.000 1.011 22 V HN 0.920 nan 8.190 nan 0.000 0.429 23 M N 3.115 122.700 119.600 -0.026 0.000 7.319 23 M HA -0.240 4.240 4.480 0.000 0.000 0.321 23 M C 1.695 177.986 176.300 -0.014 0.000 0.480 23 M CA 2.363 57.652 55.300 -0.018 0.000 1.311 23 M CB -1.969 30.620 32.600 -0.017 0.000 0.421 23 M HN 0.792 nan 8.290 nan 0.000 0.811 24 G N 1.144 109.937 108.800 -0.012 0.000 3.026 24 G HA2 0.427 4.388 3.960 0.000 0.000 0.208 24 G HA3 0.427 4.388 3.960 0.000 0.000 0.208 24 G C 0.406 175.304 174.900 -0.002 0.000 1.169 24 G CA 0.063 45.160 45.100 -0.005 0.000 0.788 24 G HN 0.446 nan 8.290 nan 0.000 0.533 25 I N 1.052 121.611 120.570 -0.017 0.000 2.336 25 I HA 0.274 4.444 4.170 0.000 0.000 0.292 25 I C -0.839 175.274 176.117 -0.007 0.000 0.991 25 I CA -0.848 60.442 61.300 -0.017 0.000 1.227 25 I CB 1.637 39.591 38.000 -0.076 0.000 1.366 25 I HN -0.147 nan 8.210 nan 0.000 0.466 26 N N 5.555 124.288 118.700 0.055 0.000 2.479 26 N HA 0.362 5.102 4.740 0.000 0.000 0.261 26 N C -0.758 174.877 175.510 0.208 0.000 0.979 26 N CA -0.505 52.596 53.050 0.086 0.000 0.930 26 N CB 1.180 39.705 38.487 0.062 0.000 1.172 26 N HN 0.611 nan 8.380 nan 0.000 0.499 27 H N 0.823 119.912 119.070 0.031 0.000 2.517 27 H HA 0.397 4.953 4.556 0.000 0.000 0.346 27 H C 0.240 175.599 175.328 0.052 0.000 1.222 27 H CA -0.732 55.337 56.048 0.034 0.000 1.314 27 H CB 1.593 31.378 29.762 0.038 0.000 1.609 27 H HN 0.109 nan 8.280 nan 0.000 0.571 28 R N 1.113 121.685 120.500 0.120 0.000 2.457 28 R HA 0.094 4.434 4.340 0.000 0.000 0.284 28 R C -0.815 175.583 176.300 0.163 0.000 1.024 28 R CA -0.651 55.511 56.100 0.103 0.000 1.025 28 R CB 0.416 30.724 30.300 0.013 0.000 1.063 28 R HN 0.437 nan 8.270 nan 0.000 0.493 29 F N 2.642 122.627 119.950 0.057 0.000 2.462 29 F HA 0.166 4.693 4.527 0.000 0.000 0.354 29 F C -0.327 175.534 175.800 0.102 0.000 1.192 29 F CA -0.627 57.413 58.000 0.066 0.000 1.173 29 F CB 0.234 39.271 39.000 0.062 0.000 1.402 29 F HN 0.334 nan 8.300 nan 0.000 0.595 30 c N 4.518 123.029 118.600 -0.147 0.000 2.415 30 c HA 0.510 5.081 4.570 0.000 0.000 0.369 30 c C -0.028 173.982 174.090 -0.133 0.000 1.279 30 c CA -0.847 55.446 56.329 -0.060 0.000 1.886 30 c CB -0.999 41.437 42.510 -0.122 0.000 2.468 30 c HN 0.838 nan 8.230 nan 0.000 0.553 31 c N 4.020 122.660 118.600 0.066 0.000 2.563 31 c HA 0.764 5.334 4.570 0.000 0.000 0.314 31 c C 0.068 174.269 174.090 0.185 0.000 1.199 31 c CA -0.569 55.765 56.329 0.007 0.000 1.564 31 c CB 0.675 43.020 42.510 -0.274 0.000 2.173 31 c HN 0.939 nan 8.230 nan 0.000 0.485 32 L N 0.000 121.307 121.223 0.140 0.000 0.000 32 L HA 0.000 4.340 4.340 0.000 0.000 0.000 32 L CA 0.000 54.924 54.840 0.141 0.000 0.000 32 L CB 0.000 42.120 42.059 0.101 0.000 0.000 32 L HN 0.000 nan 8.230 nan 0.000 0.000