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 2izx_1_C DATA FIRST_RESID 4 DATA SEQUENCE QIEYLAKQIV DNAIQQAK 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.048 176.000 0.081 0.000 1.003 4 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 4 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 5 I N 0.209 120.808 120.570 0.049 0.000 2.248 5 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 5 I C 2.077 178.214 176.117 0.034 0.000 1.107 5 I CA 2.155 63.474 61.300 0.032 0.000 1.373 5 I CB 0.062 38.073 38.000 0.018 0.000 1.055 5 I HN 0.963 nan 8.210 nan 0.000 0.418 6 E N -0.162 120.070 120.200 0.054 0.000 2.106 6 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 6 E C 1.916 178.563 176.600 0.079 0.000 0.984 6 E CA 1.195 57.627 56.400 0.055 0.000 0.806 6 E CB -0.323 29.414 29.700 0.062 0.000 0.750 6 E HN 0.498 nan 8.360 nan 0.000 0.458 7 Y N 0.443 120.743 120.300 -0.000 0.000 2.220 7 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 7 Y C 1.961 177.861 175.900 -0.000 0.000 1.129 7 Y CA 0.748 58.848 58.100 -0.000 0.000 1.161 7 Y CB -0.282 38.178 38.460 -0.000 0.000 0.997 7 Y HN 0.085 nan 8.280 nan 0.000 0.522 8 L N 0.804 121.964 121.223 -0.106 0.000 2.042 8 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 8 L C 2.415 179.186 176.870 -0.166 0.000 1.076 8 L CA 2.295 57.038 54.840 -0.162 0.000 0.749 8 L CB -1.360 40.672 42.059 -0.045 0.000 0.893 8 L HN 0.247 nan 8.230 nan 0.000 0.432 9 A N -0.651 122.109 122.820 -0.099 0.000 1.902 9 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 9 A C 2.460 179.981 177.584 -0.106 0.000 1.181 9 A CA 1.982 53.973 52.037 -0.078 0.000 0.623 9 A CB -0.661 18.316 19.000 -0.038 0.000 0.818 9 A HN 0.542 nan 8.150 nan 0.000 0.443 10 K N -0.411 119.906 120.400 -0.138 0.000 2.032 10 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 10 K C 2.206 178.687 176.600 -0.198 0.000 1.048 10 K CA 1.813 58.017 56.287 -0.138 0.000 0.927 10 K CB -0.247 32.187 32.500 -0.110 0.000 0.712 10 K HN 0.638 nan 8.250 nan 0.000 0.441 11 Q N 0.283 119.872 119.800 -0.351 0.000 2.084 11 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 11 Q C 2.220 178.128 176.000 -0.153 0.000 0.978 11 Q CA 1.616 57.249 55.803 -0.284 0.000 0.844 11 Q CB -0.088 28.429 28.738 -0.369 0.000 0.898 11 Q HN 0.403 nan 8.270 nan 0.000 0.426 12 I N -0.142 120.348 120.570 -0.134 0.000 2.179 12 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 12 I C 2.193 178.272 176.117 -0.062 0.000 1.088 12 I CA 0.832 62.084 61.300 -0.081 0.000 1.357 12 I CB -0.200 37.760 38.000 -0.067 0.000 1.051 12 I HN 0.039 nan 8.210 nan 0.000 0.409 13 V N 0.668 120.544 119.914 -0.063 0.000 2.307 13 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 13 V C 2.055 178.126 176.094 -0.039 0.000 1.045 13 V CA 1.957 64.231 62.300 -0.044 0.000 1.024 13 V CB -0.631 31.169 31.823 -0.038 0.000 0.651 13 V HN 0.387 nan 8.190 nan 0.000 0.449 14 D N -0.017 120.354 120.400 -0.049 0.000 2.144 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 14 D C 2.043 178.325 176.300 -0.030 0.000 0.984 14 D CA 1.616 55.594 54.000 -0.035 0.000 0.834 14 D CB -0.410 40.368 40.800 -0.037 0.000 0.955 14 D HN 0.509 nan 8.370 nan 0.000 0.465 15 N N 0.449 119.126 118.700 -0.039 0.000 2.188 15 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 15 N C 1.594 177.090 175.510 -0.023 0.000 1.018 15 N CA 1.527 54.559 53.050 -0.030 0.000 0.858 15 N CB -0.056 38.410 38.487 -0.035 0.000 0.989 15 N HN 0.048 nan 8.380 nan 0.000 0.426 16 A N 0.426 123.231 122.820 -0.025 0.000 1.933 16 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 16 A C 2.242 179.817 177.584 -0.015 0.000 1.175 16 A CA 1.051 53.076 52.037 -0.019 0.000 0.628 16 A CB -0.710 18.278 19.000 -0.020 0.000 0.814 16 A HN 0.407 nan 8.150 nan 0.000 0.444 17 I N -0.677 119.884 120.570 -0.016 0.000 2.252 17 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 17 I C 2.661 178.772 176.117 -0.009 0.000 1.102 17 I CA 1.030 62.323 61.300 -0.011 0.000 1.385 17 I CB -0.316 37.678 38.000 -0.011 0.000 1.064 17 I HN 0.296 nan 8.210 nan 0.000 0.414 18 Q N 0.593 120.387 119.800 -0.010 0.000 2.124 18 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 18 Q C 2.157 178.153 176.000 -0.007 0.000 0.977 18 Q CA 1.615 57.413 55.803 -0.008 0.000 0.850 18 Q CB -0.359 28.374 28.738 -0.008 0.000 0.901 18 Q HN 0.620 nan 8.270 nan 0.000 0.429 19 Q N -0.379 119.416 119.800 -0.009 0.000 2.167 19 Q HA -0.027 4.312 4.340 -0.000 0.000 0.202 19 Q C 1.950 177.946 176.000 -0.006 0.000 0.970 19 Q CA 1.115 56.913 55.803 -0.008 0.000 0.855 19 Q CB -0.085 28.648 28.738 -0.009 0.000 0.911 19 Q HN 0.352 nan 8.270 nan 0.000 0.438 20 A N 1.198 124.014 122.820 -0.007 0.000 1.969 20 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 20 A C 1.021 178.602 177.584 -0.004 0.000 1.169 20 A CA 0.767 52.801 52.037 -0.006 0.000 0.635 20 A CB -0.030 18.966 19.000 -0.006 0.000 0.810 20 A HN 0.115 nan 8.150 nan 0.000 0.445 21 K N 0.000 120.397 120.400 -0.004 0.000 0.000 21 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 21 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 21 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 21 K HN 0.000 nan 8.250 nan 0.000 0.000