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 3lob_1_F DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSLAAA 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.590 177.584 0.009 0.000 1.274 364 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 364 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 365 S N 1.756 117.468 115.700 0.021 0.000 2.626 365 S HA 0.439 4.909 4.470 0.000 0.000 0.257 365 S C 1.234 175.862 174.600 0.048 0.000 1.288 365 S CA 0.439 58.664 58.200 0.043 0.000 0.980 365 S CB 0.309 63.550 63.200 0.068 0.000 0.975 365 S HN 1.283 nan 8.310 nan 0.000 0.577 366 M N 0.498 120.146 119.600 0.081 0.000 2.236 366 M HA 0.164 4.644 4.480 0.000 0.000 0.266 366 M C 1.508 177.898 176.300 0.149 0.000 1.070 366 M CA 1.086 56.443 55.300 0.094 0.000 1.137 366 M CB -0.829 31.831 32.600 0.100 0.000 1.378 366 M HN 0.858 nan 8.290 nan 0.000 0.426 367 W N 0.826 122.126 121.300 -0.000 0.000 2.721 367 W HA -0.096 4.564 4.660 -0.000 0.000 0.245 367 W C 0.489 177.008 176.519 -0.000 0.000 1.276 367 W CA 0.755 58.100 57.345 -0.000 0.000 1.342 367 W CB 0.305 29.765 29.460 -0.000 0.000 1.135 367 W HN 0.194 nan 8.180 nan 0.000 0.654 368 E N 0.012 120.125 120.200 -0.145 0.000 2.476 368 E HA -0.028 4.322 4.350 0.000 0.000 0.199 368 E C 1.778 178.269 176.600 -0.183 0.000 1.021 368 E CA 0.320 56.578 56.400 -0.237 0.000 0.907 368 E CB -0.038 29.595 29.700 -0.112 0.000 0.974 368 E HN 0.382 nan 8.360 nan 0.000 0.489 369 R N 0.590 121.019 120.500 -0.118 0.000 2.280 369 R HA 0.100 4.440 4.340 0.000 0.000 0.195 369 R C 1.441 177.676 176.300 -0.108 0.000 0.935 369 R CA 0.364 56.414 56.100 -0.084 0.000 1.033 369 R CB 0.390 30.671 30.300 -0.033 0.000 0.964 369 R HN -0.096 nan 8.270 nan 0.000 0.489 370 V N 0.495 120.309 119.914 -0.168 0.000 2.436 370 V HA 0.003 4.123 4.120 0.000 0.000 0.240 370 V C 1.966 177.835 176.094 -0.375 0.000 1.040 370 V CA 1.243 63.428 62.300 -0.191 0.000 1.052 370 V CB -0.187 31.596 31.823 -0.065 0.000 0.707 370 V HN 0.201 nan 8.190 nan 0.000 0.469 371 K N -0.151 119.829 120.400 -0.699 0.000 2.504 371 K HA -0.041 4.279 4.320 0.000 0.000 0.195 371 K C 2.241 178.631 176.600 -0.351 0.000 1.036 371 K CA 0.899 56.773 56.287 -0.687 0.000 0.984 371 K CB 0.009 31.895 32.500 -1.025 0.000 0.788 371 K HN 0.379 nan 8.250 nan 0.000 0.488 372 S N 0.325 115.865 115.700 -0.267 0.000 2.406 372 S HA 0.061 4.531 4.470 0.000 0.000 0.224 372 S C 1.532 176.061 174.600 -0.118 0.000 1.030 372 S CA 0.381 58.484 58.200 -0.162 0.000 0.958 372 S CB 0.077 63.199 63.200 -0.129 0.000 0.811 372 S HN 0.293 nan 8.310 nan 0.000 0.489 373 I N 0.912 121.414 120.570 -0.114 0.000 3.578 373 I HA 0.112 4.282 4.170 0.000 0.000 0.295 373 I C 1.642 177.717 176.117 -0.070 0.000 1.280 373 I CA 0.320 61.575 61.300 -0.075 0.000 1.347 373 I CB -0.142 37.824 38.000 -0.056 0.000 1.051 373 I HN 0.284 nan 8.210 nan 0.000 0.460 374 I N 1.133 121.643 120.570 -0.099 0.000 2.339 374 I HA -0.163 4.007 4.170 0.000 0.000 0.245 374 I C 2.088 178.170 176.117 -0.059 0.000 1.096 374 I CA 1.305 62.559 61.300 -0.076 0.000 1.408 374 I CB -0.073 37.863 38.000 -0.107 0.000 1.092 374 I HN 0.110 nan 8.210 nan 0.000 0.423 375 K N -0.125 120.231 120.400 -0.074 0.000 2.459 375 K HA -0.012 4.308 4.320 0.000 0.000 0.193 375 K C 2.062 178.636 176.600 -0.043 0.000 1.030 375 K CA 0.666 56.922 56.287 -0.053 0.000 1.026 375 K CB 0.077 32.541 32.500 -0.061 0.000 0.809 375 K HN 0.129 nan 8.250 nan 0.000 0.504 376 S N -0.030 115.641 115.700 -0.048 0.000 2.421 376 S HA -0.023 4.447 4.470 0.000 0.000 0.224 376 S C 2.036 176.619 174.600 -0.028 0.000 1.035 376 S CA 0.991 59.169 58.200 -0.038 0.000 0.953 376 S CB 0.048 63.222 63.200 -0.043 0.000 0.810 376 S HN 0.196 nan 8.310 nan 0.000 0.497 377 S N 0.185 115.869 115.700 -0.027 0.000 2.439 377 S HA 0.305 4.775 4.470 0.000 0.000 0.224 377 S C 1.684 176.275 174.600 -0.014 0.000 1.029 377 S CA 0.163 58.352 58.200 -0.018 0.000 0.946 377 S CB -0.305 62.886 63.200 -0.016 0.000 0.797 377 S HN 0.531 nan 8.310 nan 0.000 0.504 378 L N 0.869 122.083 121.223 -0.015 0.000 2.217 378 L HA 0.106 4.446 4.340 0.000 0.000 0.211 378 L C 2.563 179.427 176.870 -0.010 0.000 1.107 378 L CA 1.040 55.874 54.840 -0.010 0.000 0.783 378 L CB -0.349 41.705 42.059 -0.009 0.000 0.919 378 L HN 0.382 nan 8.230 nan 0.000 0.442 379 A N -0.243 122.569 122.820 -0.014 0.000 2.030 379 A HA 0.254 4.574 4.320 0.000 0.000 0.215 379 A C 1.436 179.013 177.584 -0.011 0.000 1.164 379 A CA 0.614 52.644 52.037 -0.013 0.000 0.697 379 A CB -0.207 18.784 19.000 -0.016 0.000 0.827 379 A HN 0.234 nan 8.150 nan 0.000 0.457 380 A N 0.273 123.086 122.820 -0.012 0.000 2.666 380 A HA 0.665 4.985 4.320 0.000 0.000 0.312 380 A C 0.293 177.872 177.584 -0.007 0.000 1.471 380 A CA 0.553 52.584 52.037 -0.010 0.000 1.134 380 A CB -1.213 17.780 19.000 -0.012 0.000 1.129 380 A HN 1.835 nan 8.150 nan 0.000 0.539 381 A N 0.000 122.816 122.820 -0.006 0.000 0.000 381 A HA 0.000 4.320 4.320 0.000 0.000 0.000 381 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 381 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 381 A HN 0.000 nan 8.150 nan 0.000 0.000