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 2oc7_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 0.471 109.271 108.800 -0.000 0.000 2.516 21 G HA2 0.371 4.331 3.960 -0.000 0.000 0.276 21 G HA3 0.371 4.331 3.960 -0.000 0.000 0.276 21 G C -0.613 174.287 174.900 -0.000 0.000 1.390 21 G CA -0.288 44.812 45.100 -0.000 0.000 1.050 21 G HN 0.287 8.577 8.290 -0.000 0.000 0.519 22 S N -1.696 114.004 115.700 -0.000 0.000 2.593 22 S HA 0.445 4.915 4.470 -0.000 0.000 0.297 22 S C -0.099 174.501 174.600 -0.000 0.000 1.112 22 S CA -0.540 57.660 58.200 -0.000 0.000 1.043 22 S CB 1.957 65.157 63.200 -0.000 0.000 1.054 22 S HN 0.424 8.734 8.310 -0.000 0.000 0.516 23 V N 2.963 122.877 119.914 -0.000 0.000 2.572 23 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 23 V C -0.161 175.933 176.094 -0.000 0.000 1.039 23 V CA 0.011 62.311 62.300 -0.000 0.000 1.055 23 V CB 0.900 32.724 31.823 -0.000 0.000 0.969 23 V HN 0.649 8.839 8.190 -0.000 0.000 0.482 24 V N 6.760 126.674 119.914 -0.000 0.000 2.513 24 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 24 V C 0.057 176.151 176.094 -0.000 0.000 1.035 24 V CA -0.657 61.643 62.300 -0.000 0.000 0.889 24 V CB 1.953 33.776 31.823 -0.000 0.000 0.988 24 V HN 0.635 8.825 8.190 -0.000 0.000 0.440 25 I N 4.863 125.433 120.570 -0.000 0.000 2.379 25 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 25 I C 0.942 177.059 176.117 -0.000 0.000 1.063 25 I CA 0.126 61.426 61.300 -0.000 0.000 1.351 25 I CB 1.352 39.352 38.000 -0.000 0.000 1.410 25 I HN 0.633 8.843 8.210 -0.000 0.000 0.505 26 V N 2.810 122.724 119.914 -0.000 0.000 3.528 26 V HA 0.660 4.780 4.120 -0.000 0.000 0.294 26 V C 0.558 176.652 176.094 -0.000 0.000 1.404 26 V CA 0.392 62.692 62.300 -0.000 0.000 1.065 26 V CB -0.210 31.613 31.823 -0.000 0.000 0.904 26 V HN 0.849 9.039 8.190 -0.000 0.000 0.435 27 G N 0.735 109.535 108.800 -0.000 0.000 2.340 27 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 27 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 27 G C -1.378 173.522 174.900 -0.000 0.000 1.291 27 G CA -0.582 44.518 45.100 -0.000 0.000 0.841 27 G HN 0.741 9.031 8.290 -0.000 0.000 0.500 28 R N -1.396 119.104 120.500 -0.000 0.000 2.739 28 R HA 0.790 5.130 4.340 -0.000 0.000 0.271 28 R C -1.724 174.576 176.300 -0.000 0.000 1.010 28 R CA -1.045 55.055 56.100 -0.000 0.000 0.897 28 R CB 1.651 31.951 30.300 -0.000 0.000 1.236 28 R HN 0.466 8.736 8.270 -0.000 0.000 0.466 29 I N 2.221 122.791 120.570 -0.000 0.000 2.439 29 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 29 I C -0.845 175.272 176.117 -0.000 0.000 1.021 29 I CA -1.236 60.064 61.300 -0.000 0.000 1.091 29 I CB 2.321 40.321 38.000 -0.000 0.000 1.242 29 I HN 0.334 8.544 8.210 -0.000 0.000 0.439 30 V N 7.247 127.161 119.914 -0.000 0.000 2.370 30 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 30 V C 0.766 176.860 176.094 -0.000 0.000 1.029 30 V CA -0.267 62.033 62.300 -0.000 0.000 0.870 30 V CB 1.749 33.572 31.823 -0.000 0.000 0.984 30 V HN 0.672 8.862 8.190 -0.000 0.000 0.451 31 L N 3.006 124.229 121.223 -0.000 0.000 2.463 31 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 31 L C 2.237 179.107 176.870 -0.000 0.000 1.088 31 L CA 0.644 55.484 54.840 -0.000 0.000 0.849 31 L CB 0.099 42.158 42.059 -0.000 0.000 1.012 31 L HN 0.807 9.037 8.230 -0.000 0.000 0.468 32 S N -0.139 115.561 115.700 -0.000 0.000 2.603 32 S HA 0.047 4.517 4.470 -0.000 0.000 0.229 32 S C 1.175 175.775 174.600 -0.000 0.000 0.972 32 S CA 0.113 58.313 58.200 -0.000 0.000 0.935 32 S CB -0.748 62.452 63.200 -0.000 0.000 0.769 32 S HN 0.281 8.591 8.310 -0.000 0.000 0.536 33 G N 1.175 109.975 108.800 -0.000 0.000 2.503 33 G HA2 0.503 4.463 3.960 -0.000 0.000 0.257 33 G HA3 0.503 4.463 3.960 -0.000 0.000 0.257 33 G C -0.417 174.483 174.900 -0.000 0.000 1.214 33 G CA -0.487 44.613 45.100 -0.000 0.000 0.839 33 G HN 0.134 8.424 8.290 -0.000 0.000 0.559 34 K N 0.583 120.983 120.400 -0.000 0.000 2.443 34 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 34 K C -2.422 174.178 176.600 -0.000 0.000 0.972 34 K CA -1.712 54.575 56.287 -0.000 0.000 0.833 34 K CB 1.299 33.799 32.500 -0.000 0.000 1.317 34 K HN 0.274 8.524 8.250 -0.000 0.000 0.441 35 P HA 0.084 4.504 4.420 -0.000 0.000 0.263 35 P C -1.294 176.006 177.300 -0.000 0.000 1.162 35 P CA 0.363 63.463 63.100 -0.000 0.000 0.758 35 P CB 0.348 32.048 31.700 -0.000 0.000 0.773 36 A N 2.853 125.673 122.820 -0.000 0.000 2.549 36 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 36 A C -0.771 176.813 177.584 -0.000 0.000 1.061 36 A CA -0.707 51.330 52.037 -0.000 0.000 0.690 36 A CB 1.101 20.101 19.000 -0.000 0.000 1.287 36 A HN 0.483 8.633 8.150 -0.000 0.000 0.402 37 I N 2.743 123.313 120.570 -0.000 0.000 2.322 37 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 37 I C -0.184 175.933 176.117 -0.000 0.000 1.060 37 I CA -0.137 61.163 61.300 -0.000 0.000 1.309 37 I CB 0.531 38.531 38.000 -0.000 0.000 1.415 37 I HN 0.483 8.693 8.210 -0.000 0.000 0.492 38 I N 9.058 129.628 120.570 -0.000 0.000 2.742 38 I HA -0.019 4.151 4.170 -0.000 0.000 0.287 38 I C -1.711 174.406 176.117 -0.000 0.000 1.186 38 I CA -1.146 60.154 61.300 -0.000 0.000 1.417 38 I CB -0.404 37.596 38.000 -0.000 0.000 1.377 38 I HN 0.342 8.552 8.210 -0.000 0.000 0.556 39 P HA 0.086 4.506 4.420 -0.000 0.000 0.268 39 P C 0.450 177.750 177.300 -0.000 0.000 1.205 39 P CA -0.479 62.621 63.100 -0.000 0.000 0.771 39 P CB 0.683 32.383 31.700 -0.000 0.000 0.858 40 K N 1.247 121.647 120.400 -0.000 0.000 2.057 40 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 40 K C 0.728 177.328 176.600 -0.000 0.000 1.049 40 K CA 1.654 57.941 56.287 -0.000 0.000 0.931 40 K CB 0.076 32.576 32.500 -0.000 0.000 0.714 40 K HN 0.427 8.677 8.250 -0.000 0.000 0.440 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