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 1rsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKNGDGEVSF EE 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 D HA 0.000 4.791 4.640 0.252 0.000 0.175 1 D C 0.000 176.330 176.300 0.049 0.000 2.045 1 D CA 0.000 54.129 54.000 0.216 0.000 0.868 1 D CB 0.000 40.636 40.800 -0.273 0.000 0.688 2 K N -3.077 117.303 120.400 -0.033 0.000 3.577 2 K HA -0.522 3.745 4.320 -0.039 0.029 0.300 2 K C -1.350 175.258 176.600 0.012 0.000 1.235 2 K CA 2.532 58.805 56.287 -0.023 0.000 1.028 2 K CB -0.156 32.326 32.500 -0.030 0.000 1.306 2 K HN 0.536 8.641 8.250 -0.092 0.089 0.432 3 N N -8.608 110.119 118.700 0.044 0.000 2.251 3 N HA -0.046 4.827 4.740 0.035 -0.111 0.323 3 N C 0.667 176.217 175.510 0.066 0.000 0.966 3 N CA 0.735 53.812 53.050 0.044 0.000 0.656 3 N CB 0.134 38.640 38.487 0.031 0.000 2.147 3 N HN -0.390 7.861 8.380 0.073 0.173 0.877 4 G N 0.141 109.003 108.800 0.103 0.000 2.499 4 G HA2 -0.279 3.724 3.960 0.073 0.000 0.221 4 G HA3 -0.279 3.855 3.960 0.160 -0.078 0.221 4 G C 0.131 175.089 174.900 0.096 0.000 1.109 4 G CA 1.663 46.829 45.100 0.111 0.000 0.749 4 G HN -0.269 8.016 8.290 0.119 0.077 0.568 5 D N -2.156 118.315 120.400 0.118 0.000 2.602 5 D HA 0.111 4.789 4.640 0.063 0.000 0.284 5 D C -0.235 176.103 176.300 0.063 0.000 1.065 5 D CA 0.899 54.955 54.000 0.093 0.000 0.923 5 D CB 1.958 42.845 40.800 0.146 0.000 1.373 5 D HN -0.107 8.305 8.370 0.132 0.038 0.492 6 G N -0.413 108.424 108.800 0.061 0.000 2.509 6 G HA2 -0.109 3.870 3.960 0.031 0.000 0.216 6 G HA3 -0.109 3.872 3.960 0.034 0.000 0.216 6 G C -0.969 173.948 174.900 0.028 0.000 3.092 6 G CA -0.061 45.062 45.100 0.038 0.000 0.700 6 G HN -0.594 7.741 8.290 0.075 0.000 0.451 7 E N 1.911 122.124 120.200 0.021 0.000 2.360 7 E HA -0.529 3.978 4.350 0.007 -0.153 0.238 7 E C -0.890 175.709 176.600 -0.002 0.000 1.186 7 E CA 0.957 57.362 56.400 0.008 0.000 0.719 7 E CB -2.086 27.617 29.700 0.004 0.000 1.236 7 E HN 0.564 8.939 8.360 0.024 0.000 0.386 8 V N -7.078 112.838 119.914 0.003 0.000 2.792 8 V HA -0.396 3.832 4.120 -0.054 -0.141 0.173 8 V C 0.529 176.615 176.094 -0.012 0.000 1.437 8 V CA 0.338 62.617 62.300 -0.036 0.000 1.903 8 V CB -0.494 31.291 31.823 -0.065 0.000 1.310 8 V HN -0.166 8.102 8.190 0.025 -0.063 1.136 9 S N 0.931 116.654 115.700 0.038 0.000 2.408 9 S HA -0.339 4.154 4.470 0.038 0.000 0.241 9 S C 0.933 175.606 174.600 0.121 0.000 1.080 9 S CA 3.445 61.684 58.200 0.064 0.000 1.109 9 S CB -0.252 62.992 63.200 0.072 0.000 0.966 9 S HN -0.084 8.135 8.310 0.038 0.114 0.449 10 F N 1.263 121.213 119.950 -0.000 0.000 2.084 10 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 10 F C 0.488 176.288 175.800 -0.000 0.000 1.111 10 F CA 1.963 59.963 58.000 -0.000 0.000 1.224 10 F CB -0.218 38.782 39.000 -0.000 0.000 0.991 10 F HN -0.469 7.988 8.300 0.257 -0.002 0.471 11 E N -2.225 117.605 120.200 -0.617 0.000 2.476 11 E HA -0.008 3.865 4.350 -0.794 0.000 0.191 11 E C 0.138 176.583 176.600 -0.260 0.000 1.064 11 E CA -0.392 55.596 56.400 -0.688 0.000 0.866 11 E CB -0.492 28.759 29.700 -0.749 0.000 0.952 11 E HN -0.064 7.985 8.360 -0.420 0.058 0.492 12 E N 0.000 120.122 120.200 -0.129 0.000 2.725 12 E HA 0.000 4.304 4.350 -0.077 0.000 0.291 12 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 12 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 12 E HN 0.000 8.123 8.360 -0.084 0.187 0.440