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 1zax_1_Z DATA FIRST_RESID 2 DATA SEQUENCE TIDEIIEAIE KLTVSELAEL VKKLEDKFG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 0.001 0.000 0.612 3 I N 0.197 120.768 120.570 0.001 0.000 3.039 3 I HA 0.055 4.225 4.170 0.000 0.000 0.270 3 I C 1.429 177.547 176.117 0.002 0.000 1.150 3 I CA 0.392 61.692 61.300 0.001 0.000 1.448 3 I CB 0.048 38.049 38.000 0.000 0.000 1.197 3 I HN 0.552 nan 8.210 nan 0.000 0.450 4 D N 1.241 121.642 120.400 0.001 0.000 2.178 4 D HA -0.168 4.472 4.640 0.000 0.000 0.201 4 D C 1.925 178.227 176.300 0.002 0.000 0.980 4 D CA 1.187 55.188 54.000 0.002 0.000 0.842 4 D CB -0.040 40.761 40.800 0.001 0.000 0.948 4 D HN 0.364 nan 8.370 nan 0.000 0.472 5 E N 0.097 120.298 120.200 0.002 0.000 2.072 5 E HA -0.057 4.293 4.350 0.000 0.000 0.190 5 E C 2.310 178.911 176.600 0.003 0.000 0.982 5 E CA 0.292 56.693 56.400 0.002 0.000 0.803 5 E CB 0.037 29.738 29.700 0.002 0.000 0.755 5 E HN 0.260 nan 8.360 nan 0.000 0.453 6 I N 1.054 121.626 120.570 0.003 0.000 2.208 6 I HA -0.303 3.867 4.170 0.000 0.000 0.245 6 I C 2.333 178.453 176.117 0.005 0.000 1.097 6 I CA 1.124 62.426 61.300 0.004 0.000 1.363 6 I CB -0.181 37.822 38.000 0.005 0.000 1.051 6 I HN 0.147 nan 8.210 nan 0.000 0.413 7 I N 0.367 120.940 120.570 0.004 0.000 2.252 7 I HA -0.268 3.902 4.170 0.000 0.000 0.245 7 I C 2.453 178.572 176.117 0.004 0.000 1.102 7 I CA 1.433 62.735 61.300 0.004 0.000 1.385 7 I CB -0.328 37.675 38.000 0.004 0.000 1.064 7 I HN 0.257 nan 8.210 nan 0.000 0.414 8 E N 0.814 121.016 120.200 0.003 0.000 2.110 8 E HA -0.215 4.135 4.350 0.000 0.000 0.193 8 E C 2.315 178.917 176.600 0.003 0.000 0.988 8 E CA 1.271 57.673 56.400 0.003 0.000 0.804 8 E CB -0.135 29.566 29.700 0.002 0.000 0.745 8 E HN 0.511 nan 8.360 nan 0.000 0.458 9 A N 1.317 124.139 122.820 0.004 0.000 1.898 9 A HA -0.155 4.165 4.320 0.000 0.000 0.216 9 A C 2.162 179.748 177.584 0.005 0.000 1.181 9 A CA 0.994 53.033 52.037 0.004 0.000 0.620 9 A CB -0.549 18.454 19.000 0.004 0.000 0.819 9 A HN 0.130 nan 8.150 nan 0.000 0.442 10 I N -0.355 120.218 120.570 0.005 0.000 2.361 10 I HA -0.247 3.924 4.170 0.000 0.000 0.251 10 I C 2.352 178.472 176.117 0.005 0.000 1.133 10 I CA 1.398 62.701 61.300 0.006 0.000 1.413 10 I CB -0.413 37.591 38.000 0.007 0.000 1.073 10 I HN 0.431 nan 8.210 nan 0.000 0.424 11 E N 0.938 121.140 120.200 0.004 0.000 2.153 11 E HA -0.205 4.145 4.350 0.000 0.000 0.194 11 E C 1.908 178.509 176.600 0.003 0.000 0.988 11 E CA 0.967 57.370 56.400 0.004 0.000 0.811 11 E CB 0.039 29.741 29.700 0.003 0.000 0.746 11 E HN 0.489 nan 8.360 nan 0.000 0.466 12 K N 0.221 120.623 120.400 0.003 0.000 2.361 12 K HA 0.094 4.414 4.320 0.000 0.000 0.196 12 K C 0.609 177.210 176.600 0.003 0.000 1.039 12 K CA 0.022 56.311 56.287 0.003 0.000 1.001 12 K CB 0.230 32.731 32.500 0.003 0.000 0.795 12 K HN 0.050 nan 8.250 nan 0.000 0.495 13 L N 2.068 123.293 121.223 0.003 0.000 2.467 13 L HA 0.016 4.356 4.340 0.000 0.000 0.270 13 L C 1.092 177.964 176.870 0.003 0.000 1.205 13 L CA -0.265 54.578 54.840 0.003 0.000 0.828 13 L CB 0.304 42.365 42.059 0.004 0.000 1.101 13 L HN 0.200 nan 8.230 nan 0.000 0.479 14 T N -1.561 112.995 114.554 0.003 0.000 2.788 14 T HA 0.204 4.554 4.350 0.000 0.000 0.280 14 T C 1.204 175.905 174.700 0.002 0.000 0.984 14 T CA -0.913 61.189 62.100 0.002 0.000 0.972 14 T CB 1.239 70.108 68.868 0.002 0.000 1.039 14 T HN 0.249 nan 8.240 nan 0.000 0.530 15 V N 1.110 121.025 119.914 0.002 0.000 2.343 15 V HA -0.159 3.961 4.120 0.000 0.000 0.247 15 V C 3.010 179.105 176.094 0.001 0.000 1.051 15 V CA 2.281 64.582 62.300 0.002 0.000 1.036 15 V CB -1.179 30.645 31.823 0.001 0.000 0.654 15 V HN 1.005 nan 8.190 nan 0.000 0.451 16 S N -0.353 115.348 115.700 0.001 0.000 2.368 16 S HA -0.226 4.244 4.470 0.000 0.000 0.225 16 S C 1.910 176.510 174.600 0.001 0.000 1.030 16 S CA 1.585 59.785 58.200 0.000 0.000 0.999 16 S CB -0.295 62.905 63.200 -0.000 0.000 0.844 16 S HN 0.693 nan 8.310 nan 0.000 0.459 17 E N 0.554 120.754 120.200 0.001 0.000 2.204 17 E HA -0.106 4.244 4.350 0.000 0.000 0.195 17 E C 1.998 178.600 176.600 0.003 0.000 0.990 17 E CA 0.660 57.062 56.400 0.002 0.000 0.821 17 E CB -0.167 29.535 29.700 0.003 0.000 0.750 17 E HN 0.275 nan 8.360 nan 0.000 0.477 18 L N 0.641 121.866 121.223 0.004 0.000 2.072 18 L HA -0.018 4.322 4.340 0.000 0.000 0.205 18 L C 2.175 179.048 176.870 0.004 0.000 1.079 18 L CA 1.811 56.654 54.840 0.005 0.000 0.752 18 L CB -0.535 41.526 42.059 0.005 0.000 0.906 18 L HN 0.013 nan 8.230 nan 0.000 0.436 19 A N -0.681 122.140 122.820 0.002 0.000 1.908 19 A HA -0.275 4.045 4.320 0.000 0.000 0.218 19 A C 2.331 179.914 177.584 -0.001 0.000 1.181 19 A CA 1.885 53.922 52.037 -0.000 0.000 0.627 19 A CB -0.770 18.229 19.000 -0.002 0.000 0.818 19 A HN 0.642 nan 8.150 nan 0.000 0.445 20 E N -0.487 119.712 120.200 -0.000 0.000 2.051 20 E HA -0.210 4.140 4.350 0.000 0.000 0.192 20 E C 1.956 178.557 176.600 0.002 0.000 0.991 20 E CA 1.420 57.820 56.400 -0.001 0.000 0.799 20 E CB -0.238 29.462 29.700 0.000 0.000 0.748 20 E HN 0.450 nan 8.360 nan 0.000 0.449 21 L N 0.827 122.053 121.223 0.005 0.000 2.013 21 L HA -0.184 4.156 4.340 0.000 0.000 0.212 21 L C 2.270 179.148 176.870 0.013 0.000 1.073 21 L CA 1.611 56.457 54.840 0.010 0.000 0.753 21 L CB -0.679 41.387 42.059 0.012 0.000 0.890 21 L HN 0.066 nan 8.230 nan 0.000 0.432 22 V N 0.067 119.987 119.914 0.011 0.000 2.295 22 V HA -0.314 3.806 4.120 0.000 0.000 0.246 22 V C 2.685 178.780 176.094 0.001 0.000 1.049 22 V CA 2.188 64.496 62.300 0.012 0.000 1.024 22 V CB -0.865 30.963 31.823 0.009 0.000 0.648 22 V HN 0.562 nan 8.190 nan 0.000 0.447 23 K N 0.310 120.705 120.400 -0.009 0.000 2.032 23 K HA -0.254 4.066 4.320 0.000 0.000 0.209 23 K C 2.276 178.861 176.600 -0.024 0.000 1.048 23 K CA 1.849 58.122 56.287 -0.023 0.000 0.927 23 K CB -0.160 32.328 32.500 -0.020 0.000 0.712 23 K HN 0.406 nan 8.250 nan 0.000 0.441 24 K N 0.515 120.911 120.400 -0.007 0.000 2.057 24 K HA -0.125 4.195 4.320 0.000 0.000 0.207 24 K C 2.214 178.823 176.600 0.016 0.000 1.049 24 K CA 1.427 57.715 56.287 0.001 0.000 0.931 24 K CB -0.150 32.356 32.500 0.009 0.000 0.714 24 K HN 0.185 nan 8.250 nan 0.000 0.440 25 L N 0.972 122.215 121.223 0.033 0.000 2.046 25 L HA -0.199 4.141 4.340 0.000 0.000 0.208 25 L C 2.235 179.154 176.870 0.083 0.000 1.077 25 L CA 1.347 56.236 54.840 0.083 0.000 0.747 25 L CB -0.360 41.755 42.059 0.093 0.000 0.896 25 L HN 0.249 nan 8.230 nan 0.000 0.432 26 E N -0.060 120.122 120.200 -0.029 0.000 2.110 26 E HA -0.219 4.131 4.350 0.000 0.000 0.193 26 E C 1.642 178.056 176.600 -0.311 0.000 0.988 26 E CA 1.172 57.436 56.400 -0.227 0.000 0.804 26 E CB -0.021 29.573 29.700 -0.176 0.000 0.745 26 E HN 0.455 nan 8.360 nan 0.000 0.458 27 D N 0.857 121.176 120.400 -0.134 0.000 2.218 27 D HA -0.150 4.490 4.640 0.000 0.000 0.204 27 D C 1.508 177.779 176.300 -0.047 0.000 0.976 27 D CA 1.013 54.955 54.000 -0.097 0.000 0.853 27 D CB -0.143 40.631 40.800 -0.044 0.000 0.939 27 D HN 0.310 nan 8.370 nan 0.000 0.481 28 K N 0.407 120.829 120.400 0.036 0.000 2.589 28 K HA -0.005 4.315 4.320 0.000 0.000 0.192 28 K C -0.213 176.538 176.600 0.252 0.000 1.029 28 K CA 0.130 56.495 56.287 0.130 0.000 1.031 28 K CB -0.562 32.033 32.500 0.158 0.000 0.821 28 K HN 0.228 nan 8.250 nan 0.000 0.502 29 F N -2.161 117.789 119.950 -0.000 0.000 2.911 29 F HA 0.551 5.078 4.527 -0.000 0.000 0.349 29 F C -0.442 175.358 175.800 -0.000 0.000 1.222 29 F CA -0.278 57.722 58.000 -0.000 0.000 1.164 29 F CB 1.097 40.096 39.000 -0.000 0.000 1.454 29 F HN 0.170 nan 8.300 nan 0.000 0.616 30 G N 0.000 108.799 108.800 -0.002 0.000 0.000 30 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 30 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 30 G CA 0.000 45.057 45.100 -0.071 0.000 0.000 30 G HN 0.000 nan 8.290 nan 0.000 0.000