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 1kz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQIKIWFRKW KK 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 4.217 4.340 -0.205 0.000 0.208 1 R C 0.000 176.171 176.300 -0.216 0.000 0.893 1 R CA 0.000 55.963 56.100 -0.228 0.000 0.921 1 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 2 Q N 0.828 120.486 119.800 -0.237 0.000 2.084 2 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 2 Q C -0.139 175.850 176.000 -0.017 0.000 0.978 2 Q CA 0.857 56.638 55.803 -0.036 0.000 0.844 2 Q CB 0.124 28.999 28.738 0.227 0.000 0.898 2 Q HN -0.145 7.942 8.270 -0.305 0.000 0.426 3 I N -2.084 118.342 120.570 -0.240 0.000 5.200 3 I HA -0.281 3.870 4.170 -0.031 0.000 0.126 3 I C -0.872 175.429 176.117 0.308 0.000 1.374 3 I CA 1.192 62.501 61.300 0.016 0.000 2.633 3 I CB -0.707 37.231 38.000 -0.103 0.000 2.409 3 I HN -0.320 7.391 8.210 -0.831 0.000 0.319 4 K N -0.573 120.122 120.400 0.491 0.000 2.362 4 K HA 0.001 4.446 4.320 0.208 0.000 0.203 4 K C 1.211 177.989 176.600 0.297 0.000 1.198 4 K CA 1.179 57.645 56.287 0.298 0.000 0.908 4 K CB 1.241 33.848 32.500 0.178 0.000 1.236 4 K HN -0.352 8.359 8.250 0.793 0.015 0.487 5 I N -0.013 120.685 120.570 0.214 0.000 2.439 5 I HA -0.284 3.823 4.170 -0.105 0.000 0.251 5 I C 1.482 177.468 176.117 -0.218 0.000 1.139 5 I CA 3.325 64.531 61.300 -0.156 0.000 1.438 5 I CB -0.549 37.138 38.000 -0.521 0.000 1.085 5 I HN -0.184 8.258 8.210 0.387 0.000 0.427 6 W N -1.357 119.905 121.300 -0.063 0.000 2.353 6 W HA -0.293 4.187 4.660 -0.300 0.000 0.319 6 W C 2.616 179.070 176.519 -0.108 0.000 1.207 6 W CA 2.862 60.127 57.345 -0.133 0.000 1.291 6 W CB -0.708 28.755 29.460 0.005 0.000 1.159 6 W HN -0.424 8.127 8.180 0.646 0.015 0.478 7 F N -0.759 119.309 119.950 0.196 0.000 2.287 7 F HA -0.399 4.196 4.527 0.112 0.000 0.301 7 F C 0.465 176.267 175.800 0.003 0.000 1.069 7 F CA 2.972 61.029 58.000 0.094 0.000 1.372 7 F CB -0.515 38.542 39.000 0.096 0.000 1.056 7 F HN -0.261 8.409 8.300 0.616 0.000 0.523 8 R N -3.185 117.297 120.500 -0.031 0.000 2.254 8 R HA -0.110 4.122 4.340 -0.181 0.000 0.195 8 R C 0.663 176.781 176.300 -0.303 0.000 0.957 8 R CA 1.154 57.161 56.100 -0.156 0.000 1.024 8 R CB -0.311 29.957 30.300 -0.053 0.000 0.952 8 R HN -0.746 7.454 8.270 0.082 0.120 0.484 9 K N -1.825 118.291 120.400 -0.473 0.000 2.107 9 K HA -0.024 3.933 4.320 -0.605 0.000 0.211 9 K C 1.279 177.602 176.600 -0.462 0.000 1.024 9 K CA 1.848 57.653 56.287 -0.804 0.000 0.953 9 K CB 0.491 32.029 32.500 -1.603 0.000 0.831 9 K HN -0.063 7.738 8.250 -0.431 0.190 0.454 10 W N -1.044 120.232 121.300 -0.040 0.000 2.445 10 W HA -0.020 4.614 4.660 -0.044 0.000 0.446 10 W C -0.223 176.232 176.519 -0.106 0.000 1.544 10 W CA -0.274 57.045 57.345 -0.044 0.000 1.163 10 W CB 0.625 30.092 29.460 0.012 0.000 2.094 10 W HN -0.558 7.130 8.180 -0.820 0.000 0.574 11 K N -4.515 116.003 120.400 0.197 0.000 3.199 11 K HA 0.141 4.333 4.320 -0.214 0.000 0.181 11 K C -0.840 175.807 176.600 0.078 0.000 1.067 11 K CA -0.544 55.739 56.287 -0.007 0.000 1.021 11 K CB -0.537 31.976 32.500 0.021 0.000 0.688 11 K HN -0.293 8.172 8.250 0.358 0.000 0.415 12 K N 0.000 120.500 120.400 0.167 0.000 2.780 12 K HA 0.000 4.448 4.320 0.213 0.000 0.191 12 K CA 0.000 56.424 56.287 0.229 0.000 0.838 12 K CB 0.000 32.680 32.500 0.300 0.000 1.064 12 K HN 0.000 8.356 8.250 0.176 0.000 0.543