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 3izs_1_q DATA FIRST_RESID 1 DATA SEQUENCE MRAKWRKKRT RRLKRKRRKV RARSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 R N 0.110 120.589 120.500 -0.035 0.000 2.494 2 R HA 0.977 5.317 4.340 0.000 0.000 0.305 2 R C -0.229 176.039 176.300 -0.052 0.000 0.959 2 R CA -0.544 55.529 56.100 -0.046 0.000 0.864 2 R CB 2.002 32.267 30.300 -0.058 0.000 1.159 2 R HN 0.325 nan 8.270 nan 0.000 0.446 3 A N 3.085 125.876 122.820 -0.049 0.000 2.251 3 A HA 0.295 4.615 4.320 0.000 0.000 0.278 3 A C 0.160 177.680 177.584 -0.107 0.000 1.206 3 A CA -0.501 51.503 52.037 -0.054 0.000 0.822 3 A CB 0.483 19.468 19.000 -0.024 0.000 1.187 3 A HN 0.919 nan 8.150 nan 0.000 0.504 4 K N -1.265 119.052 120.400 -0.137 0.000 2.849 4 K HA 0.027 4.347 4.320 0.000 0.000 0.175 4 K C 1.528 177.917 176.600 -0.352 0.000 1.113 4 K CA 0.903 56.995 56.287 -0.324 0.000 1.286 4 K CB -0.360 31.930 32.500 -0.351 0.000 1.776 4 K HN 0.773 nan 8.250 nan 0.000 0.472 5 W N 1.906 123.206 121.300 -0.000 0.000 2.363 5 W HA -0.058 4.602 4.660 -0.000 0.000 0.296 5 W C 2.374 178.893 176.519 -0.000 0.000 1.212 5 W CA 0.705 58.050 57.345 -0.000 0.000 1.260 5 W CB -0.121 29.339 29.460 -0.000 0.000 1.131 5 W HN 0.202 nan 8.180 nan 0.000 0.530 6 R N 0.515 121.103 120.500 0.147 0.000 2.075 6 R HA -0.084 4.256 4.340 0.000 0.000 0.232 6 R C 1.834 178.161 176.300 0.045 0.000 1.126 6 R CA 1.228 57.383 56.100 0.092 0.000 0.963 6 R CB -0.524 29.812 30.300 0.061 0.000 0.858 6 R HN 0.200 nan 8.270 nan 0.000 0.435 7 K N 0.448 120.851 120.400 0.004 0.000 2.400 7 K HA 0.026 4.346 4.320 0.000 0.000 0.194 7 K C 1.768 178.356 176.600 -0.021 0.000 1.033 7 K CA 0.430 56.710 56.287 -0.012 0.000 1.021 7 K CB 0.304 32.788 32.500 -0.028 0.000 0.808 7 K HN 0.079 nan 8.250 nan 0.000 0.505 8 K N 0.503 120.884 120.400 -0.031 0.000 2.076 8 K HA -0.014 4.306 4.320 0.000 0.000 0.204 8 K C 2.039 178.657 176.600 0.029 0.000 1.051 8 K CA 0.839 57.108 56.287 -0.031 0.000 0.949 8 K CB 0.116 32.567 32.500 -0.082 0.000 0.726 8 K HN 0.008 nan 8.250 nan 0.000 0.443 9 R N 0.304 120.845 120.500 0.068 0.000 2.081 9 R HA -0.109 4.231 4.340 0.000 0.000 0.235 9 R C 2.506 178.830 176.300 0.040 0.000 1.131 9 R CA 2.033 58.175 56.100 0.071 0.000 0.960 9 R CB -0.477 29.876 30.300 0.087 0.000 0.856 9 R HN 0.385 nan 8.270 nan 0.000 0.436 10 T N -0.161 114.411 114.554 0.029 0.000 2.821 10 T HA -0.171 4.179 4.350 0.000 0.000 0.267 10 T C 1.833 176.540 174.700 0.011 0.000 1.046 10 T CA 1.303 63.414 62.100 0.018 0.000 1.139 10 T CB -0.244 68.632 68.868 0.013 0.000 0.871 10 T HN 0.283 nan 8.240 nan 0.000 0.454 11 R N 1.821 122.324 120.500 0.005 0.000 2.075 11 R HA 0.123 4.463 4.340 0.000 0.000 0.232 11 R C 2.453 178.757 176.300 0.006 0.000 1.126 11 R CA 1.156 57.256 56.100 0.000 0.000 0.963 11 R CB -0.656 29.638 30.300 -0.011 0.000 0.858 11 R HN 0.357 nan 8.270 nan 0.000 0.435 12 R N 0.410 120.919 120.500 0.014 0.000 2.090 12 R HA 0.125 4.465 4.340 0.000 0.000 0.228 12 R C 2.337 178.648 176.300 0.019 0.000 1.110 12 R CA 1.369 57.481 56.100 0.019 0.000 0.973 12 R CB -0.423 29.896 30.300 0.032 0.000 0.869 12 R HN 0.204 nan 8.270 nan 0.000 0.440 13 L N 0.692 121.928 121.223 0.021 0.000 2.056 13 L HA -0.141 4.199 4.340 0.000 0.000 0.207 13 L C 2.043 178.922 176.870 0.014 0.000 1.078 13 L CA 1.432 56.284 54.840 0.019 0.000 0.749 13 L CB -0.179 41.893 42.059 0.022 0.000 0.901 13 L HN 0.099 nan 8.230 nan 0.000 0.433 14 K N -0.625 119.782 120.400 0.012 0.000 2.366 14 K HA -0.099 4.221 4.320 0.000 0.000 0.198 14 K C 2.144 178.749 176.600 0.007 0.000 1.044 14 K CA 0.383 56.675 56.287 0.008 0.000 0.973 14 K CB 0.032 32.536 32.500 0.007 0.000 0.767 14 K HN 0.165 nan 8.250 nan 0.000 0.475 15 R N 1.742 122.247 120.500 0.008 0.000 2.093 15 R HA -0.069 4.271 4.340 0.000 0.000 0.224 15 R C 1.564 177.868 176.300 0.007 0.000 1.101 15 R CA 1.285 57.388 56.100 0.006 0.000 0.979 15 R CB 0.179 30.483 30.300 0.007 0.000 0.877 15 R HN 0.033 nan 8.270 nan 0.000 0.441 16 K N 0.178 120.583 120.400 0.009 0.000 2.026 16 K HA -0.135 4.185 4.320 0.000 0.000 0.208 16 K C 2.143 178.747 176.600 0.007 0.000 1.048 16 K CA 1.698 57.990 56.287 0.008 0.000 0.929 16 K CB -0.116 32.389 32.500 0.010 0.000 0.713 16 K HN 0.195 nan 8.250 nan 0.000 0.439 17 R N 0.692 121.196 120.500 0.006 0.000 2.235 17 R HA 0.000 4.340 4.340 0.000 0.000 0.213 17 R C 2.224 178.526 176.300 0.004 0.000 1.059 17 R CA 0.705 56.809 56.100 0.005 0.000 0.997 17 R CB -0.099 30.204 30.300 0.005 0.000 0.884 17 R HN 0.138 nan 8.270 nan 0.000 0.462 18 R N 0.942 121.444 120.500 0.004 0.000 2.062 18 R HA -0.031 4.309 4.340 0.000 0.000 0.229 18 R C 1.966 178.268 176.300 0.003 0.000 1.128 18 R CA 1.208 57.310 56.100 0.003 0.000 0.960 18 R CB -0.067 30.235 30.300 0.002 0.000 0.855 18 R HN 0.084 nan 8.270 nan 0.000 0.432 19 K N 0.131 120.533 120.400 0.003 0.000 2.147 19 K HA -0.057 4.263 4.320 0.000 0.000 0.205 19 K C 1.466 178.068 176.600 0.003 0.000 1.049 19 K CA 0.993 57.282 56.287 0.003 0.000 0.936 19 K CB 0.214 32.716 32.500 0.004 0.000 0.722 19 K HN 0.020 nan 8.250 nan 0.000 0.446 20 V N 0.831 120.748 119.914 0.004 0.000 3.647 20 V HA 0.050 4.170 4.120 0.000 0.000 0.279 20 V C 0.995 177.091 176.094 0.003 0.000 1.314 20 V CA 0.491 62.793 62.300 0.003 0.000 1.125 20 V CB -0.037 31.789 31.823 0.004 0.000 0.907 20 V HN 0.154 nan 8.190 nan 0.000 0.434 21 R N -0.439 120.063 120.500 0.003 0.000 2.629 21 R HA 0.525 4.865 4.340 0.000 0.000 0.386 21 R C 0.912 177.213 176.300 0.002 0.000 1.071 21 R CA 0.736 56.838 56.100 0.002 0.000 1.104 21 R CB 1.068 31.369 30.300 0.002 0.000 1.370 21 R HN 0.441 nan 8.270 nan 0.000 0.574 22 A N 0.039 122.860 122.820 0.002 0.000 2.008 22 A HA 0.181 4.501 4.320 0.000 0.000 0.201 22 A C 1.845 179.430 177.584 0.002 0.000 1.794 22 A CA -0.024 52.014 52.037 0.002 0.000 0.952 22 A CB 0.172 19.173 19.000 0.002 0.000 1.147 22 A HN 0.073 nan 8.150 nan 0.000 0.589 23 R N 0.810 121.311 120.500 0.002 0.000 2.062 23 R HA -0.037 4.303 4.340 0.000 0.000 0.231 23 R C 1.425 177.726 176.300 0.002 0.000 1.136 23 R CA 1.553 57.655 56.100 0.002 0.000 0.948 23 R CB -0.386 29.916 30.300 0.002 0.000 0.845 23 R HN 0.505 nan 8.270 nan 0.000 0.430 24 S N 2.031 117.732 115.700 0.002 0.000 3.324 24 S HA 0.106 4.576 4.470 0.000 0.000 0.229 24 S C 0.059 174.661 174.600 0.002 0.000 1.417 24 S CA -0.666 57.536 58.200 0.002 0.000 1.211 24 S CB -0.021 63.181 63.200 0.003 0.000 1.157 24 S HN -0.032 nan 8.310 nan 0.000 0.491 25 K N 0.000 120.401 120.400 0.002 0.000 0.000 25 K HA 0.000 4.320 4.320 0.000 0.000 0.000 25 K CA 0.000 56.288 56.287 0.002 0.000 0.000 25 K CB 0.000 32.501 32.500 0.002 0.000 0.000 25 K HN 0.000 nan 8.250 nan 0.000 0.000