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 1klq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWYSYPPPQR 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 S HA 0.000 4.559 4.470 0.149 0.000 0.327 1 S C 0.000 174.720 174.600 0.200 0.000 1.055 1 S CA 0.000 58.295 58.200 0.159 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 W N 3.374 124.604 121.300 -0.117 0.000 2.719 2 W HA 0.417 4.926 4.660 -0.253 0.000 0.352 2 W C -1.147 175.350 176.519 -0.036 0.000 1.085 2 W CA -0.886 56.379 57.345 -0.133 0.000 1.187 2 W CB 0.211 29.639 29.460 -0.054 0.000 1.417 2 W HN -0.155 8.160 8.180 0.226 0.000 0.557 3 Y N 0.389 120.808 120.300 0.199 0.000 2.374 3 Y HA 0.131 4.709 4.550 0.046 0.000 0.322 3 Y C 0.589 176.535 175.900 0.076 0.000 1.275 3 Y CA -0.893 57.262 58.100 0.090 0.000 1.307 3 Y CB 0.991 39.500 38.460 0.081 0.000 1.282 3 Y HN -0.041 8.372 8.280 0.222 0.000 0.509 4 S N 2.025 117.875 115.700 0.250 0.000 2.659 4 S HA 0.127 4.695 4.470 0.163 0.000 0.312 4 S C -1.564 173.154 174.600 0.196 0.000 1.114 4 S CA -0.086 58.206 58.200 0.153 0.000 1.063 4 S CB 0.761 63.988 63.200 0.044 0.000 0.996 4 S HN 0.030 8.496 8.310 0.260 0.000 0.478 5 Y N 7.113 127.430 120.300 0.029 0.000 2.353 5 Y HA 0.275 4.805 4.550 -0.032 0.000 0.340 5 Y C -1.751 174.147 175.900 -0.004 0.000 0.972 5 Y CA -2.764 55.335 58.100 -0.000 0.000 1.157 5 Y CB 0.386 38.858 38.460 0.019 0.000 1.157 5 Y HN 0.063 8.512 8.280 0.283 0.000 0.495 6 P HA 0.341 4.733 4.420 -0.047 0.000 0.274 6 P C -2.417 174.799 177.300 -0.140 0.000 1.231 6 P CA -1.113 61.920 63.100 -0.113 0.000 0.790 6 P CB -0.330 31.289 31.700 -0.136 0.000 0.951 7 P HA 0.305 4.698 4.420 -0.045 0.000 0.282 7 P C -1.837 175.420 177.300 -0.071 0.000 1.287 7 P CA -0.938 62.129 63.100 -0.055 0.000 0.792 7 P CB -0.834 30.853 31.700 -0.021 0.000 1.163 8 P HA 0.139 4.522 4.420 -0.061 0.000 0.310 8 P C -0.892 176.384 177.300 -0.041 0.000 1.309 8 P CA -0.076 62.996 63.100 -0.047 0.000 0.753 8 P CB 0.498 32.181 31.700 -0.028 0.000 1.491 9 Q N -2.267 117.513 119.800 -0.033 0.000 2.170 9 Q HA 0.162 4.486 4.340 -0.028 0.000 0.165 9 Q C -0.257 175.731 176.000 -0.020 0.000 0.599 9 Q CA 0.890 56.676 55.803 -0.028 0.000 0.844 9 Q CB 2.069 30.788 28.738 -0.031 0.000 1.139 9 Q HN 0.077 8.329 8.270 -0.030 0.000 0.388 10 R N 0.000 120.489 120.500 -0.018 0.000 2.786 10 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 10 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 10 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 10 R HN 0.000 8.257 8.270 -0.021 0.000 0.535