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 2bau_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVLSKIFGN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 2 G C 0.000 174.931 174.900 0.052 0.000 0.946 2 G CA 0.000 45.119 45.100 0.032 0.000 0.502 3 K N 0.229 120.671 120.400 0.070 0.000 2.352 3 K HA 0.151 4.503 4.320 0.054 0.000 0.194 3 K C 1.111 177.773 176.600 0.103 0.000 1.038 3 K CA 0.337 56.664 56.287 0.067 0.000 1.023 3 K CB 0.738 33.265 32.500 0.046 0.000 0.840 3 K HN 0.117 8.411 8.250 0.073 0.000 0.519 4 V N -0.623 119.393 119.914 0.170 0.000 2.239 4 V HA -0.322 3.837 4.120 0.135 0.042 0.242 4 V C 1.279 177.692 176.094 0.531 0.000 1.038 4 V CA 2.844 65.307 62.300 0.272 0.000 1.002 4 V CB -0.927 31.161 31.823 0.442 0.000 0.641 4 V HN -0.355 7.898 8.190 0.171 0.039 0.449 5 L N -1.535 120.100 121.223 0.687 0.000 2.369 5 L HA -0.254 4.110 4.340 0.039 0.000 0.220 5 L C 0.966 177.990 176.870 0.257 0.000 1.119 5 L CA 2.358 57.398 54.840 0.333 0.000 0.780 5 L CB -0.700 41.363 42.059 0.007 0.000 0.906 5 L HN 0.162 8.668 8.230 0.459 0.000 0.442 6 S N -2.613 113.227 115.700 0.233 0.000 2.665 6 S HA 0.075 4.609 4.470 0.107 0.000 0.240 6 S C 1.281 175.942 174.600 0.102 0.000 1.081 6 S CA 1.393 59.670 58.200 0.129 0.000 0.887 6 S CB 0.499 63.752 63.200 0.090 0.000 0.805 6 S HN -0.439 7.872 8.310 0.298 0.178 0.486 7 K N 0.078 120.542 120.400 0.106 0.000 2.348 7 K HA 0.062 4.396 4.320 0.022 0.000 0.194 7 K C -0.171 176.398 176.600 -0.052 0.000 1.052 7 K CA 0.827 57.130 56.287 0.027 0.000 1.004 7 K CB 0.247 32.757 32.500 0.016 0.000 0.873 7 K HN 0.383 8.660 8.250 0.168 0.073 0.523 8 I N -1.576 118.911 120.570 -0.137 0.000 2.962 8 I HA -0.083 3.870 4.170 -0.362 0.000 0.246 8 I C 1.043 176.960 176.117 -0.333 0.000 1.091 8 I CA 1.136 62.153 61.300 -0.472 0.000 1.469 8 I CB 0.794 37.977 38.000 -1.362 0.000 1.324 8 I HN 0.168 8.124 8.210 0.013 0.262 0.461 9 F N -1.395 118.555 119.950 -0.000 0.000 2.206 9 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 9 F C 1.007 176.807 175.800 -0.000 0.000 1.090 9 F CA 0.848 58.848 58.000 -0.000 0.000 1.323 9 F CB 0.220 39.220 39.000 -0.000 0.000 1.028 9 F HN -0.812 7.250 8.300 -0.224 0.103 0.492 10 G N -1.456 107.470 108.800 0.210 0.000 2.967 10 G HA2 -0.472 3.706 3.960 0.096 0.000 0.684 10 G HA3 -0.472 3.530 3.960 0.070 0.000 0.684 10 G C -1.347 173.614 174.900 0.101 0.000 1.596 10 G CA 0.038 45.204 45.100 0.110 0.000 1.102 10 G HN -0.007 8.351 8.290 0.256 0.086 0.596 11 N N 0.000 118.739 118.700 0.066 0.000 1.763 11 N HA 0.000 4.761 4.740 0.035 0.000 0.220 11 N CA 0.000 53.078 53.050 0.046 0.000 0.885 11 N CB 0.000 38.510 38.487 0.039 0.000 1.341 11 N HN 0.000 8.414 8.380 0.057 0.000 0.667