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 2bp3_1_S DATA FIRST_RESID 562 DATA SEQUENCE TFRSSLFLWV RP 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 562 T HA 0.000 nan 4.350 nan 0.000 0.228 562 T C 0.000 174.525 174.700 -0.292 0.000 1.109 562 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 562 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 563 F N 1.073 121.027 119.950 0.007 0.000 2.457 563 F HA 0.860 5.387 4.527 -0.000 0.000 0.330 563 F C 0.862 176.668 175.800 0.010 0.000 1.069 563 F CA -1.017 56.988 58.000 0.008 0.000 1.009 563 F CB 1.670 40.675 39.000 0.008 0.000 1.276 563 F HN 0.805 nan 8.300 nan 0.000 0.492 564 R N 0.714 121.351 120.500 0.229 0.000 2.515 564 R HA 0.553 4.893 4.340 -0.000 0.000 0.291 564 R C -2.029 174.339 176.300 0.114 0.000 1.046 564 R CA -0.419 55.758 56.100 0.128 0.000 0.914 564 R CB 1.554 31.902 30.300 0.079 0.000 1.191 564 R HN 0.716 nan 8.270 nan 0.000 0.435 565 S N 2.025 117.776 115.700 0.086 0.000 2.501 565 S HA 0.659 5.129 4.470 -0.000 0.000 0.301 565 S C -0.748 173.888 174.600 0.060 0.000 1.096 565 S CA -0.768 57.470 58.200 0.064 0.000 1.063 565 S CB 1.794 65.021 63.200 0.046 0.000 1.042 565 S HN 0.755 nan 8.310 nan 0.000 0.494 566 S N 1.234 116.970 115.700 0.061 0.000 2.661 566 S HA 0.885 5.355 4.470 -0.000 0.000 0.285 566 S C -1.408 173.240 174.600 0.079 0.000 1.138 566 S CA -0.879 57.364 58.200 0.071 0.000 0.855 566 S CB 1.449 64.697 63.200 0.079 0.000 1.136 566 S HN 0.642 nan 8.310 nan 0.000 0.484 567 L N 0.860 122.143 121.223 0.100 0.000 2.565 567 L HA 0.695 5.035 4.340 -0.000 0.000 0.261 567 L C -2.092 174.879 176.870 0.169 0.000 0.932 567 L CA -0.465 54.442 54.840 0.110 0.000 0.878 567 L CB 1.828 43.923 42.059 0.060 0.000 1.333 567 L HN 0.871 nan 8.230 nan 0.000 0.409 568 F N 5.734 125.713 119.950 0.049 0.000 2.443 568 F HA 0.807 5.333 4.527 -0.001 0.000 0.335 568 F C -1.467 174.383 175.800 0.085 0.000 1.104 568 F CA -0.576 57.465 58.000 0.070 0.000 1.013 568 F CB 1.297 40.346 39.000 0.082 0.000 1.136 568 F HN 0.302 nan 8.300 nan 0.000 0.470 569 L N 6.257 127.084 121.223 -0.660 0.000 2.409 569 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 569 L C -0.989 175.545 176.870 -0.559 0.000 0.980 569 L CA -1.173 53.427 54.840 -0.400 0.000 0.826 569 L CB 1.454 43.376 42.059 -0.230 0.000 1.268 569 L HN 0.699 nan 8.230 nan 0.000 0.407 570 W N 5.229 126.302 121.300 -0.379 0.000 2.287 570 W HA 0.565 5.225 4.660 0.001 0.000 0.313 570 W C -0.573 175.860 176.519 -0.143 0.000 1.267 570 W CA -0.511 56.704 57.345 -0.216 0.000 1.201 570 W CB 1.719 31.172 29.460 -0.012 0.000 1.196 570 W HN 0.416 nan 8.180 nan 0.000 0.536 571 V N 5.108 124.603 119.914 -0.698 0.000 2.715 571 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 571 V C -0.108 175.690 176.094 -0.492 0.000 1.054 571 V CA -0.909 61.126 62.300 -0.441 0.000 0.928 571 V CB 2.195 33.822 31.823 -0.326 0.000 1.007 571 V HN 0.750 nan 8.190 nan 0.000 0.437 572 R N 3.079 123.462 120.500 -0.194 0.000 2.549 572 R HA 0.671 5.011 4.340 -0.000 0.000 0.361 572 R C -1.169 175.098 176.300 -0.054 0.000 0.969 572 R CA 0.671 56.721 56.100 -0.082 0.000 1.158 572 R CB 0.719 31.061 30.300 0.070 0.000 1.456 572 R HN 1.068 nan 8.270 nan 0.000 0.540 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 nan 63.100 nan 0.000 0.800 573 P CB 0.000 nan 31.700 nan 0.000 0.726