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 1kz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQIKIWFQNR RMKWKK 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 R HA 0.000 4.278 4.340 -0.103 0.000 0.208 1 R C 0.000 176.216 176.300 -0.139 0.000 0.893 1 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 1 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 2 Q N -0.873 118.793 119.800 -0.224 0.000 3.375 2 Q HA 0.302 4.531 4.340 -0.185 0.000 0.295 2 Q C -1.348 174.312 176.000 -0.567 0.000 0.996 2 Q CA -1.172 54.454 55.803 -0.295 0.000 0.801 2 Q CB 2.098 30.674 28.738 -0.271 0.000 2.066 2 Q HN -0.096 8.023 8.270 -0.252 0.000 0.424 3 I N -2.920 117.011 120.570 -1.065 0.000 5.965 3 I HA -0.316 0.348 4.170 -5.843 0.000 0.126 3 I C -0.439 175.253 176.117 -0.708 0.000 1.819 3 I CA 0.979 60.864 61.300 -2.358 0.000 2.039 3 I CB -1.111 35.850 38.000 -1.732 0.000 3.417 3 I HN 0.166 7.889 8.210 -0.812 0.000 0.170 4 K N -0.234 120.142 120.400 -0.039 0.000 2.362 4 K HA 0.009 4.468 4.320 0.232 0.000 0.203 4 K C 0.537 177.433 176.600 0.493 0.000 1.198 4 K CA 1.617 58.053 56.287 0.248 0.000 0.908 4 K CB 0.450 33.007 32.500 0.096 0.000 1.236 4 K HN -0.130 8.097 8.250 -0.039 0.000 0.487 5 I N -7.367 113.512 120.570 0.516 0.000 4.403 5 I HA 0.394 4.758 4.170 0.323 0.000 0.331 5 I C 0.363 176.739 176.117 0.432 0.000 1.327 5 I CA -0.185 61.347 61.300 0.386 0.000 1.175 5 I CB -0.334 37.794 38.000 0.215 0.000 1.165 5 I HN -0.447 8.020 8.210 0.428 0.000 0.413 6 W N 2.746 124.134 121.300 0.146 0.000 1.787 6 W HA -0.296 4.426 4.660 0.103 0.000 0.294 6 W C 1.174 177.883 176.519 0.317 0.000 1.013 6 W CA 2.229 59.663 57.345 0.148 0.000 0.965 6 W CB -2.482 26.987 29.460 0.016 0.000 1.066 6 W HN -0.209 8.528 8.180 0.928 0.000 0.517 7 F N -0.159 119.204 119.950 -0.979 0.000 2.529 7 F HA -0.257 3.997 4.527 -0.454 0.000 0.297 7 F C 1.170 176.597 175.800 -0.622 0.000 1.114 7 F CA 0.957 58.399 58.000 -0.930 0.000 1.467 7 F CB -2.080 35.891 39.000 -1.716 0.000 1.096 7 F HN -0.126 7.252 8.300 -1.537 0.000 0.586 8 Q N 1.042 120.760 119.800 -0.137 0.000 2.123 8 Q HA -0.274 3.746 4.340 -0.533 0.000 0.199 8 Q C 2.000 177.934 176.000 -0.109 0.000 0.966 8 Q CA 3.089 58.754 55.803 -0.230 0.000 0.845 8 Q CB -0.964 27.811 28.738 0.062 0.000 0.907 8 Q HN 0.170 8.388 8.270 0.103 0.113 0.439 9 N N -1.255 117.443 118.700 -0.003 0.000 2.396 9 N HA -0.196 4.555 4.740 0.018 0.000 0.180 9 N C 1.284 176.800 175.510 0.011 0.000 1.028 9 N CA 2.752 55.816 53.050 0.024 0.000 0.893 9 N CB 0.360 38.890 38.487 0.072 0.000 0.967 9 N HN 0.380 8.559 8.380 0.053 0.233 0.440 10 R N -2.083 118.409 120.500 -0.013 0.000 2.254 10 R HA 0.044 4.403 4.340 0.032 0.000 0.195 10 R C 0.671 176.999 176.300 0.048 0.000 0.957 10 R CA 1.470 57.578 56.100 0.012 0.000 1.024 10 R CB 0.244 30.550 30.300 0.010 0.000 0.952 10 R HN -0.600 7.544 8.270 -0.046 0.098 0.484 11 R N -1.350 119.100 120.500 -0.084 0.000 2.066 11 R HA -0.165 4.200 4.340 0.041 0.000 0.224 11 R C 2.474 178.787 176.300 0.022 0.000 1.122 11 R CA 2.244 58.261 56.100 -0.138 0.000 0.974 11 R CB 0.727 30.698 30.300 -0.549 0.000 0.871 11 R HN -0.079 7.895 8.270 -0.165 0.197 0.435 12 M N -2.454 117.128 119.600 -0.030 0.000 2.195 12 M HA -0.227 4.243 4.480 -0.015 0.000 0.260 12 M C 1.582 177.937 176.300 0.090 0.000 1.066 12 M CA 3.260 58.567 55.300 0.013 0.000 1.089 12 M CB -0.157 32.443 32.600 0.000 0.000 1.377 12 M HN 0.305 8.429 8.290 -0.072 0.123 0.411 13 K N -0.497 119.972 120.400 0.114 0.000 3.322 13 K HA -0.053 4.297 4.320 0.051 0.000 0.291 13 K C -1.494 175.173 176.600 0.113 0.000 1.131 13 K CA -0.715 55.623 56.287 0.085 0.000 1.185 13 K CB -3.002 29.523 32.500 0.042 0.000 1.338 13 K HN -0.046 8.135 8.250 0.099 0.129 0.380 14 W N 0.152 121.406 121.300 -0.078 0.000 3.139 14 W HA 0.020 4.633 4.660 -0.077 0.000 0.399 14 W C -0.385 176.099 176.519 -0.058 0.000 1.484 14 W CA -0.304 56.994 57.345 -0.078 0.000 1.287 14 W CB 1.837 31.236 29.460 -0.101 0.000 1.948 14 W HN -0.332 7.914 8.180 0.291 0.109 0.668 15 K N 0.018 120.577 120.400 0.264 0.000 2.501 15 K HA 0.189 4.557 4.320 0.080 0.000 0.204 15 K C 0.281 177.022 176.600 0.235 0.000 1.067 15 K CA -0.678 55.690 56.287 0.134 0.000 1.060 15 K CB -0.755 31.724 32.500 -0.035 0.000 0.873 15 K HN 0.052 8.617 8.250 0.525 0.000 0.540 16 K N 0.000 120.628 120.400 0.380 0.000 2.780 16 K HA 0.000 4.453 4.320 0.222 0.000 0.191 16 K CA 0.000 56.403 56.287 0.194 0.000 0.838 16 K CB 0.000 32.523 32.500 0.039 0.000 1.064 16 K HN 0.000 8.532 8.250 0.567 0.058 0.543