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 3eyd_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP KK 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.151 109.951 108.800 -0.000 0.000 2.606 21 G HA2 0.271 4.231 3.960 -0.000 0.000 0.252 21 G HA3 0.271 4.231 3.960 -0.000 0.000 0.252 21 G C -0.565 174.335 174.900 -0.000 0.000 1.206 21 G CA -0.419 44.681 45.100 -0.000 0.000 0.861 21 G HN 0.444 8.734 8.290 -0.000 0.000 0.561 22 S N -1.248 114.452 115.700 -0.000 0.000 2.610 22 S HA 0.327 4.797 4.470 -0.000 0.000 0.273 22 S C 0.365 174.965 174.600 -0.000 0.000 1.274 22 S CA -0.604 57.596 58.200 -0.000 0.000 1.023 22 S CB 1.671 64.871 63.200 -0.000 0.000 0.962 22 S HN 0.448 8.758 8.310 -0.000 0.000 0.523 23 V N 3.126 123.040 119.914 -0.000 0.000 2.572 23 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 23 V C 0.045 176.139 176.094 -0.000 0.000 1.039 23 V CA -0.188 62.112 62.300 -0.000 0.000 1.055 23 V CB 0.765 32.588 31.823 -0.000 0.000 0.969 23 V HN 0.627 8.817 8.190 -0.000 0.000 0.482 24 V N 6.150 126.064 119.914 -0.000 0.000 2.581 24 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 24 V C 0.058 176.152 176.094 -0.000 0.000 1.041 24 V CA -0.706 61.594 62.300 -0.000 0.000 0.907 24 V CB 2.015 33.838 31.823 -0.000 0.000 0.994 24 V HN 0.635 8.825 8.190 -0.000 0.000 0.442 25 I N 4.229 124.799 120.570 -0.000 0.000 2.363 25 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 25 I C 0.959 177.076 176.117 -0.000 0.000 1.075 25 I CA 0.057 61.357 61.300 -0.000 0.000 1.333 25 I CB 1.369 39.369 38.000 -0.000 0.000 1.415 25 I HN 0.645 8.855 8.210 -0.000 0.000 0.502 26 V N 2.906 122.820 119.914 -0.000 0.000 3.621 26 V HA 0.623 4.743 4.120 -0.000 0.000 0.285 26 V C 0.638 176.732 176.094 -0.000 0.000 1.346 26 V CA 0.447 62.747 62.300 -0.000 0.000 1.104 26 V CB -0.206 31.617 31.823 -0.000 0.000 0.913 26 V HN 0.818 9.008 8.190 -0.000 0.000 0.432 27 G N 0.674 109.474 108.800 -0.000 0.000 2.430 27 G HA2 0.625 4.585 3.960 -0.000 0.000 0.300 27 G HA3 0.625 4.585 3.960 -0.000 0.000 0.300 27 G C -1.337 173.563 174.900 -0.000 0.000 1.330 27 G CA -0.599 44.501 45.100 -0.000 0.000 0.813 27 G HN 0.709 8.999 8.290 -0.000 0.000 0.487 28 R N -1.436 119.064 120.500 -0.000 0.000 2.764 28 R HA 0.835 5.175 4.340 -0.000 0.000 0.270 28 R C -1.732 174.568 176.300 -0.000 0.000 1.014 28 R CA -1.033 55.067 56.100 -0.000 0.000 0.904 28 R CB 1.700 32.000 30.300 -0.000 0.000 1.236 28 R HN 0.464 8.734 8.270 -0.000 0.000 0.466 29 I N 1.705 122.275 120.570 -0.000 0.000 2.478 29 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 29 I C -0.960 175.157 176.117 -0.000 0.000 1.042 29 I CA -1.173 60.127 61.300 -0.000 0.000 1.067 29 I CB 2.500 40.500 38.000 -0.000 0.000 1.233 29 I HN 0.327 8.537 8.210 -0.000 0.000 0.431 30 V N 7.152 127.066 119.914 -0.000 0.000 2.370 30 V HA 0.320 4.440 4.120 -0.000 0.000 0.283 30 V C 0.674 176.768 176.094 -0.000 0.000 1.023 30 V CA -0.327 61.973 62.300 -0.000 0.000 0.857 30 V CB 1.666 33.489 31.823 -0.000 0.000 0.985 30 V HN 0.658 8.848 8.190 -0.000 0.000 0.443 31 L N 2.953 124.176 121.223 -0.000 0.000 2.556 31 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 31 L C 2.111 178.981 176.870 -0.000 0.000 1.089 31 L CA 0.555 55.395 54.840 -0.000 0.000 0.864 31 L CB 0.217 42.276 42.059 -0.000 0.000 1.067 31 L HN 0.804 9.034 8.230 -0.000 0.000 0.477 32 S N -0.372 115.328 115.700 -0.000 0.000 2.603 32 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 32 S C 1.110 175.710 174.600 -0.000 0.000 0.967 32 S CA -0.022 58.178 58.200 -0.000 0.000 0.920 32 S CB -0.540 62.660 63.200 -0.000 0.000 0.773 32 S HN 0.250 8.560 8.310 -0.000 0.000 0.529 33 G N 1.126 109.926 108.800 -0.000 0.000 2.503 33 G HA2 0.499 4.459 3.960 -0.000 0.000 0.257 33 G HA3 0.499 4.459 3.960 -0.000 0.000 0.257 33 G C -0.465 174.435 174.900 -0.000 0.000 1.214 33 G CA -0.511 44.589 45.100 -0.000 0.000 0.839 33 G HN 0.157 8.447 8.290 -0.000 0.000 0.559 34 K N 0.675 121.075 120.400 -0.000 0.000 2.435 34 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 34 K C -2.453 174.147 176.600 -0.000 0.000 0.954 34 K CA -1.585 54.702 56.287 -0.000 0.000 0.820 34 K CB 1.813 34.313 32.500 -0.000 0.000 1.292 34 K HN 0.260 8.510 8.250 -0.000 0.000 0.436 35 P HA 0.001 4.421 4.420 -0.000 0.000 0.259 35 P C -1.348 175.952 177.300 -0.000 0.000 1.155 35 P CA 0.493 63.593 63.100 -0.000 0.000 0.759 35 P CB 0.325 32.025 31.700 -0.000 0.000 0.753 36 A N 3.461 126.281 122.820 -0.000 0.000 2.486 36 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 36 A C -0.563 177.021 177.584 -0.000 0.000 1.048 36 A CA -0.763 51.274 52.037 -0.000 0.000 0.696 36 A CB 1.111 20.111 19.000 -0.000 0.000 1.278 36 A HN 0.483 8.633 8.150 -0.000 0.000 0.405 37 I N 2.804 123.374 120.570 -0.000 0.000 2.379 37 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 37 I C -0.154 175.963 176.117 -0.000 0.000 1.063 37 I CA 0.001 61.301 61.300 -0.000 0.000 1.351 37 I CB 0.608 38.608 38.000 -0.000 0.000 1.410 37 I HN 0.468 8.678 8.210 -0.000 0.000 0.505 38 I N 9.218 129.788 120.570 -0.000 0.000 2.587 38 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 38 I C -1.510 174.607 176.117 -0.000 0.000 1.134 38 I CA -1.308 59.992 61.300 -0.000 0.000 1.410 38 I CB -0.200 37.800 38.000 -0.000 0.000 1.392 38 I HN 0.403 8.613 8.210 -0.000 0.000 0.545 39 P HA 0.232 4.652 4.420 -0.000 0.000 0.279 39 P C -0.929 176.371 177.300 -0.000 0.000 1.239 39 P CA -0.562 62.538 63.100 -0.000 0.000 0.789 39 P CB 1.004 32.704 31.700 -0.000 0.000 0.933 40 K N 2.453 122.853 120.400 -0.000 0.000 2.144 40 K HA 0.332 4.652 4.320 -0.000 0.000 0.270 40 K C 0.358 176.958 176.600 -0.000 0.000 1.005 40 K CA -0.418 55.869 56.287 -0.000 0.000 0.932 40 K CB 1.244 33.744 32.500 -0.000 0.000 1.021 40 K HN 0.432 8.682 8.250 -0.000 0.000 0.462 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543