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_B 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 0.000 177.269 177.584 -0.525 0.000 1.274 1 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 2 F N -0.162 119.792 119.950 0.005 0.000 2.588 2 F HA 0.709 5.236 4.527 -0.000 0.000 0.310 2 F C 0.347 176.134 175.800 -0.021 0.000 1.082 2 F CA -0.287 57.716 58.000 0.005 0.000 0.929 2 F CB 2.962 41.960 39.000 -0.003 0.000 1.254 2 F HN 0.444 nan 8.300 nan 0.000 0.455 3 T N 1.811 116.451 114.554 0.142 0.000 2.807 3 T HA 0.600 4.950 4.350 -0.000 0.000 0.279 3 T C -1.084 173.592 174.700 -0.041 0.000 0.993 3 T CA -0.449 61.665 62.100 0.024 0.000 0.970 3 T CB 0.949 69.844 68.868 0.045 0.000 0.950 3 T HN 0.625 nan 8.240 nan 0.000 0.441 4 c N 2.640 121.079 118.600 -0.268 0.000 2.707 4 c HA 0.796 5.366 4.570 -0.000 0.000 0.313 4 c C -0.557 173.133 174.090 -0.666 0.000 1.209 4 c CA -0.891 55.166 56.329 -0.453 0.000 1.635 4 c CB 0.804 42.835 42.510 -0.798 0.000 2.206 4 c HN 1.001 nan 8.230 nan 0.000 0.485 5 H N -1.101 117.758 119.070 -0.352 0.000 2.930 5 H HA 0.390 4.947 4.556 0.000 0.000 0.371 5 H C -1.041 174.193 175.328 -0.156 0.000 1.169 5 H CA -0.416 55.513 56.048 -0.198 0.000 1.157 5 H CB 0.914 30.570 29.762 -0.177 0.000 1.789 5 H HN 0.676 nan 8.280 nan 0.000 0.547 6 c N 3.444 122.118 118.600 0.123 0.000 2.289 6 c HA 0.394 4.963 4.570 -0.000 0.000 0.340 6 c C 0.296 174.532 174.090 0.243 0.000 1.152 6 c CA -0.454 56.005 56.329 0.217 0.000 1.650 6 c CB -1.825 40.839 42.510 0.257 0.000 2.203 6 c HN 0.578 nan 8.230 nan 0.000 0.511 7 R N 1.748 122.269 120.500 0.036 0.000 2.711 7 R HA 0.395 4.734 4.340 -0.000 0.000 0.284 7 R C 1.254 177.204 176.300 -0.584 0.000 0.968 7 R CA -0.804 55.156 56.100 -0.235 0.000 0.924 7 R CB 1.514 31.667 30.300 -0.244 0.000 1.162 7 R HN 0.647 nan 8.270 nan 0.000 0.465 8 R N 0.589 120.535 120.500 -0.924 0.000 2.127 8 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 8 R C 0.038 176.184 176.300 -0.256 0.000 1.134 8 R CA 1.389 57.068 56.100 -0.702 0.000 0.975 8 R CB 0.179 30.240 30.300 -0.398 0.000 0.865 8 R HN 0.397 nan 8.270 nan 0.000 0.447 9 S N -1.014 114.574 115.700 -0.188 0.000 2.572 9 S HA 0.343 4.813 4.470 -0.000 0.000 0.274 9 S C -0.849 173.703 174.600 -0.079 0.000 1.150 9 S CA -1.045 57.106 58.200 -0.083 0.000 0.944 9 S CB 1.175 64.357 63.200 -0.030 0.000 1.071 9 S HN 0.314 nan 8.310 nan 0.000 0.479 10 c N 4.523 123.087 118.600 -0.060 0.000 2.676 10 c HA 0.310 4.880 4.570 -0.000 0.000 0.416 10 c C 0.493 174.608 174.090 0.041 0.000 1.299 10 c CA -0.467 55.810 56.329 -0.086 0.000 2.048 10 c CB -1.107 41.371 42.510 -0.053 0.000 2.713 10 c HN 0.817 nan 8.230 nan 0.000 0.624 11 Y N 1.491 121.750 120.300 -0.068 0.000 2.457 11 Y HA 0.038 4.588 4.550 -0.000 0.000 0.341 11 Y C 1.978 177.831 175.900 -0.079 0.000 1.240 11 Y CA -0.083 57.973 58.100 -0.073 0.000 1.437 11 Y CB 0.597 39.008 38.460 -0.081 0.000 1.328 11 Y HN 0.914 nan 8.280 nan 0.000 0.588 12 S N -1.115 114.640 115.700 0.091 0.000 2.440 12 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 12 S C 1.457 176.034 174.600 -0.037 0.000 1.010 12 S CA 1.524 59.728 58.200 0.007 0.000 0.972 12 S CB -0.914 62.277 63.200 -0.015 0.000 0.774 12 S HN 0.886 nan 8.310 nan 0.000 0.501 13 T N -1.148 113.401 114.554 -0.008 0.000 3.129 13 T HA 0.262 4.612 4.350 -0.000 0.000 0.251 13 T C 0.342 174.962 174.700 -0.134 0.000 1.117 13 T CA -0.155 61.908 62.100 -0.062 0.000 1.034 13 T CB -0.228 68.636 68.868 -0.006 0.000 0.968 13 T HN 0.531 nan 8.240 nan 0.000 0.526 14 E N 0.124 120.257 120.200 -0.112 0.000 2.232 14 E HA 0.502 4.851 4.350 -0.000 0.000 0.265 14 E C -1.254 175.172 176.600 -0.290 0.000 1.001 14 E CA -1.033 55.275 56.400 -0.154 0.000 0.870 14 E CB 1.114 30.773 29.700 -0.069 0.000 1.175 14 E HN 0.412 nan 8.360 nan 0.000 0.407 15 Y N 0.063 120.344 120.300 -0.031 0.000 2.387 15 Y HA 0.241 4.791 4.550 -0.000 0.000 0.330 15 Y C 0.576 176.316 175.900 -0.267 0.000 1.133 15 Y CA -0.772 57.197 58.100 -0.218 0.000 1.152 15 Y CB 1.804 39.983 38.460 -0.468 0.000 1.215 15 Y HN 0.313 nan 8.280 nan 0.000 0.466 16 S N 1.556 117.201 115.700 -0.091 0.000 2.537 16 S HA 0.228 4.698 4.470 -0.000 0.000 0.275 16 S C -0.393 174.060 174.600 -0.245 0.000 1.272 16 S CA -0.279 57.879 58.200 -0.070 0.000 1.050 16 S CB 0.198 63.392 63.200 -0.010 0.000 0.961 16 S HN 0.651 nan 8.310 nan 0.000 0.496 17 Y N 3.075 123.482 120.300 0.178 0.000 2.471 17 Y HA 0.447 4.997 4.550 0.000 0.000 0.249 17 Y C 1.283 177.249 175.900 0.110 0.000 1.116 17 Y CA 0.285 58.472 58.100 0.145 0.000 1.240 17 Y CB 0.968 39.553 38.460 0.209 0.000 1.251 17 Y HN 0.896 nan 8.280 nan 0.000 0.527 18 G N -0.287 108.670 108.800 0.261 0.000 2.360 18 G HA2 0.357 4.317 3.960 -0.000 0.000 0.276 18 G HA3 0.357 4.317 3.960 -0.000 0.000 0.276 18 G C -1.146 173.856 174.900 0.170 0.000 1.256 18 G CA -0.282 44.907 45.100 0.149 0.000 0.890 18 G HN 0.006 nan 8.290 nan 0.000 0.486 19 T N -2.857 111.764 114.554 0.111 0.000 2.916 19 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 19 T C -0.676 174.095 174.700 0.119 0.000 1.064 19 T CA -0.583 61.595 62.100 0.129 0.000 1.011 19 T CB 1.655 70.574 68.868 0.085 0.000 1.152 19 T HN 1.185 nan 8.240 nan 0.000 0.510 20 c N 1.867 120.558 118.600 0.153 0.000 2.322 20 c HA 0.780 5.350 4.570 -0.000 0.000 0.324 20 c C 0.216 174.340 174.090 0.057 0.000 1.249 20 c CA -0.605 55.789 56.329 0.108 0.000 1.453 20 c CB 0.281 42.888 42.510 0.162 0.000 2.145 20 c HN 1.008 nan 8.230 nan 0.000 0.466 21 T N 2.659 117.222 114.554 0.015 0.000 2.812 21 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 21 T C -0.596 174.089 174.700 -0.025 0.000 0.990 21 T CA -0.273 61.826 62.100 -0.001 0.000 0.960 21 T CB 1.376 70.249 68.868 0.007 0.000 0.948 21 T HN 0.451 nan 8.240 nan 0.000 0.438 22 V N 5.861 125.750 119.914 -0.042 0.000 2.482 22 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 22 V C 0.600 176.677 176.094 -0.029 0.000 1.026 22 V CA -0.924 61.350 62.300 -0.042 0.000 0.856 22 V CB 1.197 32.979 31.823 -0.069 0.000 1.001 22 V HN 0.928 nan 8.190 nan 0.000 0.424 23 M N 3.107 122.697 119.600 -0.017 0.000 7.319 23 M HA -0.254 4.226 4.480 -0.000 0.000 0.330 23 M C 1.649 177.946 176.300 -0.005 0.000 0.480 23 M CA 2.390 57.684 55.300 -0.010 0.000 1.311 23 M CB -1.872 30.722 32.600 -0.010 0.000 0.421 23 M HN 0.851 nan 8.290 nan 0.000 0.884 24 G N 1.065 109.864 108.800 -0.001 0.000 3.124 24 G HA2 0.445 4.405 3.960 -0.000 0.000 0.212 24 G HA3 0.445 4.405 3.960 -0.000 0.000 0.212 24 G C 0.333 175.242 174.900 0.014 0.000 1.181 24 G CA -0.020 45.085 45.100 0.007 0.000 0.803 24 G HN 0.421 nan 8.290 nan 0.000 0.529 25 I N 0.980 121.552 120.570 0.004 0.000 2.354 25 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 25 I C -0.930 175.204 176.117 0.028 0.000 0.989 25 I CA -0.922 60.387 61.300 0.014 0.000 1.188 25 I CB 1.781 39.758 38.000 -0.038 0.000 1.342 25 I HN -0.149 nan 8.210 nan 0.000 0.457 26 N N 5.598 124.359 118.700 0.100 0.000 2.479 26 N HA 0.395 5.135 4.740 -0.000 0.000 0.261 26 N C -0.842 174.829 175.510 0.269 0.000 0.979 26 N CA -0.513 52.612 53.050 0.126 0.000 0.930 26 N CB 1.237 39.778 38.487 0.090 0.000 1.172 26 N HN 0.603 nan 8.380 nan 0.000 0.499 27 H N 0.651 119.748 119.070 0.045 0.000 2.615 27 H HA 0.458 5.014 4.556 -0.000 0.000 0.346 27 H C 0.152 175.523 175.328 0.073 0.000 1.200 27 H CA -0.752 55.327 56.048 0.053 0.000 1.264 27 H CB 2.233 32.029 29.762 0.057 0.000 1.699 27 H HN 0.144 nan 8.280 nan 0.000 0.567 28 R N 0.791 121.389 120.500 0.164 0.000 2.540 28 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 28 R C -1.044 175.385 176.300 0.216 0.000 0.980 28 R CA -0.765 55.427 56.100 0.155 0.000 0.966 28 R CB 1.277 31.624 30.300 0.077 0.000 1.106 28 R HN 0.344 nan 8.270 nan 0.000 0.480 29 F N 2.821 122.828 119.950 0.095 0.000 2.405 29 F HA 0.225 4.752 4.527 -0.000 0.000 0.358 29 F C -0.615 175.283 175.800 0.163 0.000 1.151 29 F CA -0.667 57.402 58.000 0.115 0.000 1.161 29 F CB 0.377 39.443 39.000 0.110 0.000 1.245 29 F HN 0.392 nan 8.300 nan 0.000 0.545 30 c N 5.017 123.527 118.600 -0.151 0.000 2.329 30 c HA 0.684 5.254 4.570 -0.000 0.000 0.329 30 c C -0.468 173.556 174.090 -0.110 0.000 1.275 30 c CA -0.973 55.313 56.329 -0.071 0.000 1.726 30 c CB -0.456 41.984 42.510 -0.117 0.000 2.291 30 c HN 0.893 nan 8.230 nan 0.000 0.514 31 c N 3.789 122.456 118.600 0.112 0.000 2.712 31 c HA 0.820 5.390 4.570 -0.000 0.000 0.308 31 c C -0.349 173.891 174.090 0.250 0.000 1.201 31 c CA -0.533 55.902 56.329 0.177 0.000 1.554 31 c CB 1.123 43.775 42.510 0.237 0.000 2.117 31 c HN 0.805 nan 8.230 nan 0.000 0.480 32 L N 0.000 121.356 121.223 0.222 0.000 0.000 32 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 32 L CA 0.000 54.945 54.840 0.174 0.000 0.000 32 L CB 0.000 42.121 42.059 0.104 0.000 0.000 32 L HN 0.000 nan 8.230 nan 0.000 0.000