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 1g89_3_A DATA FIRST_RESID 1 DATA SEQUENCE ILPWKWPWWP WRR 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 I HA 0.000 4.099 4.170 -0.118 0.000 0.288 1 I C 0.000 175.965 176.117 -0.253 0.000 1.063 1 I CA 0.000 61.227 61.300 -0.121 0.000 1.566 1 I CB 0.000 37.946 38.000 -0.091 0.000 1.214 2 L N 0.011 121.034 121.223 -0.333 0.000 3.523 2 L HA -0.115 3.942 4.340 -0.472 0.000 0.668 2 L C -1.883 174.320 176.870 -1.112 0.000 1.211 2 L CA -0.252 54.241 54.840 -0.578 0.000 1.096 2 L CB -1.339 40.419 42.059 -0.501 0.000 1.617 2 L HN 0.001 8.081 8.230 -0.250 0.000 0.873 3 P HA 0.004 3.776 4.420 -1.079 0.000 0.293 3 P C -1.243 175.391 177.300 -1.111 0.000 1.298 3 P CA -0.054 62.483 63.100 -0.937 0.000 0.757 3 P CB 0.657 32.178 31.700 -0.298 0.000 1.262 4 W N -3.839 117.501 121.300 0.066 0.000 0.923 4 W HA 0.485 5.196 4.660 0.084 0.000 0.297 4 W C -0.401 176.179 176.519 0.103 0.000 0.847 4 W CA -0.067 57.327 57.345 0.081 0.000 1.867 4 W CB 0.366 29.863 29.460 0.063 0.000 1.493 4 W HN 0.158 8.325 8.180 -0.021 0.000 0.494 5 K N -0.473 120.079 120.400 0.254 0.000 2.533 5 K HA 0.054 4.486 4.320 0.186 0.000 0.202 5 K C -0.313 176.388 176.600 0.170 0.000 1.096 5 K CA -0.579 55.822 56.287 0.190 0.000 1.056 5 K CB 1.260 33.842 32.500 0.136 0.000 0.890 5 K HN -0.221 8.142 8.250 0.188 0.000 0.552 6 W N 3.603 124.917 121.300 0.022 0.000 2.137 6 W HA 0.093 4.755 4.660 0.004 0.000 0.344 6 W C -1.650 174.870 176.519 0.002 0.000 1.286 6 W CA -1.374 55.974 57.345 0.005 0.000 1.240 6 W CB 0.092 29.539 29.460 -0.021 0.000 1.141 6 W HN -0.411 7.999 8.180 0.384 0.000 0.579 7 P HA 0.045 4.263 4.420 -0.336 0.000 0.321 7 P C -1.967 175.278 177.300 -0.091 0.000 1.304 7 P CA -0.874 61.929 63.100 -0.494 0.000 0.759 7 P CB 0.775 31.975 31.700 -0.833 0.000 1.385 8 W N -3.962 117.427 121.300 0.149 0.000 5.355 8 W HA -0.285 4.608 4.660 0.389 0.000 0.429 8 W C 0.205 176.993 176.519 0.448 0.000 1.811 8 W CA -0.503 57.040 57.345 0.329 0.000 0.846 8 W CB -1.576 28.025 29.460 0.234 0.000 2.889 8 W HN -0.098 7.295 8.180 -1.311 0.000 1.051 9 W N 4.057 125.625 121.300 0.446 0.000 2.470 9 W HA -0.229 4.617 4.660 0.311 0.000 0.341 9 W C -1.309 175.351 176.519 0.234 0.000 1.199 9 W CA -0.894 56.667 57.345 0.361 0.000 1.339 9 W CB 0.775 30.444 29.460 0.349 0.000 1.178 9 W HN -0.135 8.463 8.180 0.696 0.000 0.578 10 P HA 0.120 4.050 4.420 -0.815 0.000 0.291 10 P C -2.017 174.930 177.300 -0.588 0.000 1.378 10 P CA -0.652 61.954 63.100 -0.822 0.000 0.853 10 P CB -0.340 30.896 31.700 -0.772 0.000 1.002 11 W N 5.397 126.762 121.300 0.108 0.000 2.901 11 W HA 0.307 5.264 4.660 0.496 0.000 0.436 11 W C -0.076 176.528 176.519 0.141 0.000 1.613 11 W CA -2.624 54.912 57.345 0.319 0.000 1.538 11 W CB -0.299 29.407 29.460 0.410 0.000 1.983 11 W HN -0.193 7.276 8.180 -1.184 0.000 0.692 12 R N 3.544 124.373 120.500 0.549 0.000 4.980 12 R HA -0.057 4.384 4.340 0.169 0.000 0.190 12 R C 0.295 176.833 176.300 0.396 0.000 2.095 12 R CA -0.015 56.278 56.100 0.321 0.000 1.717 12 R CB -1.356 29.099 30.300 0.258 0.000 1.337 12 R HN 0.267 8.917 8.270 0.632 0.000 0.820 13 R N 0.000 120.682 120.500 0.304 0.000 0.000 13 R HA 0.000 4.751 4.340 0.685 0.000 0.000 13 R CA 0.000 56.299 56.100 0.331 0.000 0.000 13 R CB 0.000 30.273 30.300 -0.044 0.000 0.000 13 R HN 0.000 8.155 8.270 -0.037 0.093 0.000