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 3izr_1_q DATA FIRST_RESID 1 DATA SEQUENCE MRAKWKKKRM RRLKRKRRKM RQRSK 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 -0.021 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 R N 0.884 121.363 120.500 -0.035 0.000 2.538 2 R HA 0.866 5.206 4.340 0.000 0.000 0.292 2 R C -0.802 175.463 176.300 -0.058 0.000 1.008 2 R CA 0.051 56.125 56.100 -0.044 0.000 0.896 2 R CB 2.188 32.458 30.300 -0.050 0.000 1.187 2 R HN 1.080 nan 8.270 nan 0.000 0.440 3 A N 3.442 126.228 122.820 -0.057 0.000 2.251 3 A HA 0.340 4.660 4.320 0.000 0.000 0.278 3 A C 0.156 177.660 177.584 -0.134 0.000 1.206 3 A CA -0.243 51.752 52.037 -0.070 0.000 0.822 3 A CB 0.522 19.502 19.000 -0.035 0.000 1.187 3 A HN 0.865 nan 8.150 nan 0.000 0.504 4 K N -1.400 118.878 120.400 -0.203 0.000 2.849 4 K HA 0.029 4.349 4.320 0.000 0.000 0.175 4 K C 1.554 177.916 176.600 -0.397 0.000 1.113 4 K CA 0.840 56.859 56.287 -0.447 0.000 1.286 4 K CB -0.408 31.671 32.500 -0.703 0.000 1.776 4 K HN 0.771 nan 8.250 nan 0.000 0.472 5 W N 2.169 123.469 121.300 -0.000 0.000 2.363 5 W HA -0.073 4.587 4.660 -0.000 0.000 0.296 5 W C 2.192 178.711 176.519 -0.000 0.000 1.212 5 W CA 0.806 58.151 57.345 -0.000 0.000 1.260 5 W CB -0.125 29.334 29.460 -0.000 0.000 1.131 5 W HN 0.272 nan 8.180 nan 0.000 0.530 6 K N 0.581 121.072 120.400 0.152 0.000 2.026 6 K HA -0.126 4.194 4.320 0.000 0.000 0.208 6 K C 1.770 178.401 176.600 0.052 0.000 1.048 6 K CA 1.391 57.739 56.287 0.102 0.000 0.929 6 K CB -0.331 32.212 32.500 0.071 0.000 0.713 6 K HN 0.123 nan 8.250 nan 0.000 0.439 7 K N 0.740 121.147 120.400 0.012 0.000 2.361 7 K HA 0.004 4.324 4.320 0.000 0.000 0.196 7 K C 1.783 178.372 176.600 -0.018 0.000 1.039 7 K CA 0.485 56.767 56.287 -0.009 0.000 1.001 7 K CB 0.226 32.711 32.500 -0.026 0.000 0.795 7 K HN 0.087 nan 8.250 nan 0.000 0.495 8 K N 0.789 121.172 120.400 -0.028 0.000 2.103 8 K HA -0.026 4.294 4.320 0.000 0.000 0.204 8 K C 2.102 178.719 176.600 0.028 0.000 1.052 8 K CA 0.858 57.132 56.287 -0.023 0.000 0.945 8 K CB 0.087 32.554 32.500 -0.055 0.000 0.722 8 K HN 0.043 nan 8.250 nan 0.000 0.443 9 R N -0.002 120.537 120.500 0.065 0.000 2.075 9 R HA -0.007 4.333 4.340 0.000 0.000 0.232 9 R C 2.217 178.540 176.300 0.038 0.000 1.126 9 R CA 1.094 57.232 56.100 0.064 0.000 0.963 9 R CB -0.095 30.255 30.300 0.083 0.000 0.858 9 R HN 0.111 nan 8.270 nan 0.000 0.435 10 M N 0.142 119.759 119.600 0.029 0.000 2.132 10 M HA -0.113 4.367 4.480 0.000 0.000 0.263 10 M C 2.087 178.394 176.300 0.012 0.000 1.065 10 M CA 1.407 56.718 55.300 0.019 0.000 1.122 10 M CB -0.777 31.832 32.600 0.015 0.000 1.365 10 M HN 0.005 nan 8.290 nan 0.000 0.411 11 R N 0.132 120.636 120.500 0.007 0.000 2.092 11 R HA -0.047 4.293 4.340 0.000 0.000 0.231 11 R C 2.204 178.507 176.300 0.006 0.000 1.119 11 R CA 1.207 57.308 56.100 0.002 0.000 0.970 11 R CB -0.164 30.132 30.300 -0.007 0.000 0.864 11 R HN 0.376 nan 8.270 nan 0.000 0.440 12 R N -0.113 120.394 120.500 0.013 0.000 2.092 12 R HA -0.012 4.328 4.340 0.000 0.000 0.231 12 R C 2.405 178.714 176.300 0.015 0.000 1.119 12 R CA 0.914 57.023 56.100 0.016 0.000 0.970 12 R CB -0.170 30.144 30.300 0.024 0.000 0.864 12 R HN 0.175 nan 8.270 nan 0.000 0.440 13 L N 0.444 121.677 121.223 0.016 0.000 2.072 13 L HA -0.148 4.192 4.340 0.000 0.000 0.205 13 L C 2.129 179.006 176.870 0.011 0.000 1.079 13 L CA 1.439 56.288 54.840 0.015 0.000 0.752 13 L CB -0.145 41.924 42.059 0.017 0.000 0.906 13 L HN 0.071 nan 8.230 nan 0.000 0.436 14 K N -0.931 119.475 120.400 0.009 0.000 2.228 14 K HA -0.035 4.285 4.320 0.000 0.000 0.202 14 K C 2.243 178.846 176.600 0.005 0.000 1.051 14 K CA 0.424 56.714 56.287 0.006 0.000 0.960 14 K CB 0.112 32.615 32.500 0.005 0.000 0.743 14 K HN 0.075 nan 8.250 nan 0.000 0.458 15 R N 1.145 121.648 120.500 0.005 0.000 2.115 15 R HA -0.045 4.295 4.340 0.000 0.000 0.226 15 R C 2.109 178.412 176.300 0.005 0.000 1.100 15 R CA 0.884 56.986 56.100 0.004 0.000 0.980 15 R CB -0.085 30.217 30.300 0.003 0.000 0.875 15 R HN 0.091 nan 8.270 nan 0.000 0.445 16 K N 1.326 121.730 120.400 0.007 0.000 2.026 16 K HA -0.122 4.198 4.320 0.000 0.000 0.208 16 K C 1.750 178.353 176.600 0.006 0.000 1.048 16 K CA 1.393 57.685 56.287 0.007 0.000 0.929 16 K CB -0.019 32.486 32.500 0.009 0.000 0.713 16 K HN 0.078 nan 8.250 nan 0.000 0.439 17 R N -0.069 120.434 120.500 0.006 0.000 2.236 17 R HA 0.064 4.404 4.340 0.000 0.000 0.208 17 R C 2.470 178.772 176.300 0.004 0.000 1.036 17 R CA 0.417 56.520 56.100 0.005 0.000 1.001 17 R CB 0.064 30.367 30.300 0.005 0.000 0.896 17 R HN 0.178 nan 8.270 nan 0.000 0.464 18 R N 0.637 121.139 120.500 0.004 0.000 2.062 18 R HA -0.035 4.305 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 1.189 57.291 56.100 0.003 0.000 0.960 18 R CB 0.017 30.318 30.300 0.002 0.000 0.855 18 R HN 0.057 nan 8.270 nan 0.000 0.432 19 K N -0.265 120.137 120.400 0.003 0.000 2.147 19 K HA -0.081 4.239 4.320 0.000 0.000 0.205 19 K C 1.448 178.050 176.600 0.003 0.000 1.049 19 K CA 1.236 57.524 56.287 0.003 0.000 0.936 19 K CB 0.067 32.569 32.500 0.004 0.000 0.722 19 K HN 0.013 nan 8.250 nan 0.000 0.446 20 M N -0.251 119.351 119.600 0.004 0.000 2.431 20 M HA 0.066 4.546 4.480 0.000 0.000 0.237 20 M C 0.449 176.751 176.300 0.003 0.000 1.130 20 M CA 0.746 56.048 55.300 0.004 0.000 1.002 20 M CB 0.671 33.273 32.600 0.004 0.000 1.524 20 M HN -0.096 nan 8.290 nan 0.000 0.482 21 R N -1.456 119.046 120.500 0.003 0.000 2.596 21 R HA 0.269 4.609 4.340 0.000 0.000 0.369 21 R C 0.892 177.193 176.300 0.002 0.000 1.042 21 R CA 0.087 56.189 56.100 0.002 0.000 1.120 21 R CB 0.590 30.892 30.300 0.002 0.000 1.353 21 R HN 0.371 nan 8.270 nan 0.000 0.564 22 Q N -0.281 119.520 119.800 0.002 0.000 2.652 22 Q HA 0.192 4.532 4.340 0.000 0.000 0.211 22 Q C 1.562 177.563 176.000 0.002 0.000 0.858 22 Q CA 0.056 55.860 55.803 0.002 0.000 0.895 22 Q CB 0.530 29.269 28.738 0.002 0.000 1.194 22 Q HN 0.073 nan 8.270 nan 0.000 0.645 23 R N 0.567 121.068 120.500 0.002 0.000 2.092 23 R HA -0.045 4.295 4.340 0.000 0.000 0.226 23 R C 1.691 177.992 176.300 0.002 0.000 1.140 23 R CA 1.969 58.070 56.100 0.002 0.000 0.910 23 R CB -0.211 30.091 30.300 0.002 0.000 0.822 23 R HN 0.221 nan 8.270 nan 0.000 0.433 24 S N 0.126 115.827 115.700 0.002 0.000 2.900 24 S HA 0.148 4.618 4.470 0.000 0.000 0.253 24 S C 0.243 174.845 174.600 0.003 0.000 1.029 24 S CA -0.827 57.375 58.200 0.002 0.000 1.096 24 S CB 0.282 63.483 63.200 0.002 0.000 1.067 24 S HN 0.128 nan 8.310 nan 0.000 0.610 25 K N 0.000 120.402 120.400 0.003 0.000 0.000 25 K HA 0.000 4.320 4.320 0.000 0.000 0.000 25 K CA 0.000 56.289 56.287 0.003 0.000 0.000 25 K CB 0.000 32.502 32.500 0.003 0.000 0.000 25 K HN 0.000 nan 8.250 nan 0.000 0.000