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 3b71_1_D DATA FIRST_RESID 406 DATA SEQUENCE RMSQIKRLLS E 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 406 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 406 R C 0.000 176.300 176.300 -0.000 0.000 0.893 406 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 406 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 407 M N 1.672 121.272 119.600 -0.000 0.000 2.067 407 M HA -0.068 4.412 4.480 -0.000 0.000 0.260 407 M C 2.230 178.530 176.300 -0.000 0.000 1.069 407 M CA 2.067 57.367 55.300 -0.000 0.000 1.117 407 M CB -1.074 31.526 32.600 -0.000 0.000 1.334 407 M HN 0.386 8.676 8.290 -0.000 0.000 0.407 408 S N 0.016 115.716 115.700 -0.000 0.000 2.420 408 S HA -0.239 4.231 4.470 -0.000 0.000 0.237 408 S C 1.785 176.385 174.600 -0.000 0.000 1.023 408 S CA 2.009 60.209 58.200 -0.000 0.000 0.991 408 S CB -0.185 63.015 63.200 -0.000 0.000 0.792 408 S HN 0.588 8.898 8.310 -0.000 0.000 0.488 409 Q N 1.243 121.043 119.800 -0.000 0.000 2.046 409 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 409 Q C 1.817 177.817 176.000 -0.000 0.000 0.975 409 Q CA 2.281 58.084 55.803 -0.000 0.000 0.836 409 Q CB -0.634 28.104 28.738 -0.000 0.000 0.896 409 Q HN 0.733 9.003 8.270 -0.000 0.000 0.428 410 I N -0.360 120.210 120.570 -0.000 0.000 2.500 410 I HA -0.069 4.101 4.170 -0.000 0.000 0.252 410 I C 2.308 178.425 176.117 -0.000 0.000 1.142 410 I CA 0.861 62.161 61.300 -0.000 0.000 1.451 410 I CB -0.397 37.603 38.000 -0.000 0.000 1.093 410 I HN 0.078 8.288 8.210 -0.000 0.000 0.430 411 K N 1.070 121.470 120.400 -0.000 0.000 2.281 411 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 411 K C 2.288 178.888 176.600 -0.000 0.000 1.046 411 K CA 1.160 57.447 56.287 -0.000 0.000 0.938 411 K CB -0.013 32.487 32.500 -0.000 0.000 0.737 411 K HN 0.345 8.595 8.250 -0.000 0.000 0.458 412 R N 0.358 120.858 120.500 -0.000 0.000 2.052 412 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 412 R C 2.321 178.621 176.300 -0.000 0.000 1.145 412 R CA 1.189 57.288 56.100 -0.000 0.000 0.952 412 R CB -0.431 29.869 30.300 -0.000 0.000 0.847 412 R HN 0.121 8.391 8.270 -0.000 0.000 0.431 413 L N 0.287 121.510 121.223 -0.000 0.000 2.353 413 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 413 L C 2.060 178.930 176.870 -0.000 0.000 1.133 413 L CA 1.326 56.166 54.840 -0.000 0.000 0.798 413 L CB -0.762 41.297 42.059 -0.000 0.000 0.922 413 L HN 0.135 8.365 8.230 -0.000 0.000 0.445 414 L N 0.739 121.962 121.223 -0.000 0.000 2.127 414 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 414 L C 1.645 178.515 176.870 -0.000 0.000 1.089 414 L CA 2.246 57.087 54.840 -0.000 0.000 0.757 414 L CB -0.476 41.583 42.059 -0.000 0.000 0.899 414 L HN 0.777 9.007 8.230 -0.000 0.000 0.434 415 S N -2.450 113.250 115.700 -0.000 0.000 2.855 415 S HA 0.281 4.751 4.470 -0.000 0.000 0.249 415 S C 0.260 174.860 174.600 -0.000 0.000 1.033 415 S CA -0.840 57.360 58.200 -0.000 0.000 1.038 415 S CB 0.463 63.663 63.200 -0.000 0.000 0.960 415 S HN 0.393 8.703 8.310 -0.000 0.000 0.548 416 E N 0.000 120.200 120.200 -0.000 0.000 0.000 416 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 416 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 416 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 416 E HN 0.000 8.360 8.360 -0.000 0.000 0.000