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 2z2q_1_D DATA FIRST_RESID 365 DATA SEQUENCE SMWERVKSII KSS 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 365 S HA 0.000 nan 4.470 nan 0.000 0.327 365 S C 0.000 174.628 174.600 0.047 0.000 1.055 365 S CA 0.000 58.226 58.200 0.043 0.000 1.107 365 S CB 0.000 63.235 63.200 0.058 0.000 0.593 366 M N 1.421 121.074 119.600 0.087 0.000 2.691 366 M HA 0.428 4.908 4.480 -0.000 0.000 0.261 366 M C 1.324 177.719 176.300 0.157 0.000 1.227 366 M CA 0.890 56.249 55.300 0.100 0.000 1.197 366 M CB -0.337 32.327 32.600 0.107 0.000 1.294 366 M HN 0.751 nan 8.290 nan 0.000 0.508 367 W N 1.195 122.495 121.300 -0.000 0.000 2.465 367 W HA -0.129 4.531 4.660 -0.000 0.000 0.268 367 W C 1.049 177.568 176.519 -0.000 0.000 1.242 367 W CA 0.901 58.246 57.345 -0.000 0.000 1.248 367 W CB 0.304 29.764 29.460 -0.000 0.000 1.118 367 W HN 0.187 nan 8.180 nan 0.000 0.587 368 E N 0.285 120.412 120.200 -0.120 0.000 2.076 368 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 368 E C 2.038 178.507 176.600 -0.218 0.000 0.979 368 E CA 0.922 57.189 56.400 -0.223 0.000 0.807 368 E CB -0.707 28.941 29.700 -0.087 0.000 0.761 368 E HN 0.324 nan 8.360 nan 0.000 0.454 369 R N 0.792 121.220 120.500 -0.120 0.000 2.120 369 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 369 R C 2.008 178.227 176.300 -0.135 0.000 1.123 369 R CA 0.893 56.936 56.100 -0.096 0.000 0.975 369 R CB 0.108 30.386 30.300 -0.036 0.000 0.866 369 R HN 0.016 nan 8.270 nan 0.000 0.446 370 V N 0.691 120.495 119.914 -0.184 0.000 2.591 370 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 370 V C 2.285 178.128 176.094 -0.418 0.000 1.053 370 V CA 1.375 63.549 62.300 -0.211 0.000 1.068 370 V CB -0.347 31.438 31.823 -0.064 0.000 0.689 370 V HN 0.296 nan 8.190 nan 0.000 0.462 371 K N -0.091 119.888 120.400 -0.702 0.000 2.148 371 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 371 K C 2.415 178.819 176.600 -0.327 0.000 1.050 371 K CA 1.470 57.357 56.287 -0.668 0.000 0.942 371 K CB -0.067 31.968 32.500 -0.776 0.000 0.724 371 K HN 0.391 nan 8.250 nan 0.000 0.446 372 S N 0.987 116.535 115.700 -0.253 0.000 2.345 372 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 372 S C 1.825 176.357 174.600 -0.113 0.000 1.031 372 S CA 1.060 59.170 58.200 -0.151 0.000 0.996 372 S CB -0.125 63.005 63.200 -0.118 0.000 0.882 372 S HN 0.258 nan 8.310 nan 0.000 0.445 373 I N 1.589 122.095 120.570 -0.107 0.000 2.335 373 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 373 I C 1.928 178.007 176.117 -0.063 0.000 1.129 373 I CA 0.807 62.066 61.300 -0.069 0.000 1.402 373 I CB -0.483 37.486 38.000 -0.052 0.000 1.069 373 I HN 0.281 nan 8.210 nan 0.000 0.424 374 I N 1.283 121.800 120.570 -0.087 0.000 2.133 374 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 374 I C 2.495 178.580 176.117 -0.054 0.000 1.074 374 I CA 1.750 63.012 61.300 -0.063 0.000 1.342 374 I CB -0.978 36.973 38.000 -0.081 0.000 1.053 374 I HN 0.228 nan 8.210 nan 0.000 0.404 375 K N 0.445 120.800 120.400 -0.074 0.000 2.103 375 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 375 K C 2.314 178.889 176.600 -0.043 0.000 1.048 375 K CA 1.497 57.751 56.287 -0.056 0.000 0.930 375 K CB -0.113 32.346 32.500 -0.068 0.000 0.716 375 K HN 0.159 nan 8.250 nan 0.000 0.444 376 S N 1.076 116.749 115.700 -0.046 0.000 2.378 376 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 376 S C 1.299 175.884 174.600 -0.025 0.000 1.037 376 S CA 1.391 59.571 58.200 -0.034 0.000 1.069 376 S CB -0.340 62.839 63.200 -0.035 0.000 1.006 376 S HN 0.533 nan 8.310 nan 0.000 0.423 377 S N 0.000 115.686 115.700 -0.023 0.000 0.000 377 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 377 S CA 0.000 58.191 58.200 -0.015 0.000 0.000 377 S CB 0.000 63.193 63.200 -0.011 0.000 0.000 377 S HN 0.000 nan 8.310 nan 0.000 0.000