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 2oc8_1_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPA 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 0.902 109.702 108.800 -0.000 0.000 3.387 21 G HA2 0.440 4.400 3.960 -0.000 0.000 0.194 21 G HA3 0.440 4.400 3.960 -0.000 0.000 0.194 21 G C -1.036 173.864 174.900 -0.000 0.000 1.417 21 G CA -0.242 44.858 45.100 -0.000 0.000 0.777 21 G HN 0.385 8.675 8.290 -0.000 0.000 0.721 22 S N -1.078 114.622 115.700 -0.000 0.000 2.547 22 S HA 0.533 5.003 4.470 -0.000 0.000 0.281 22 S C -0.803 173.797 174.600 -0.000 0.000 1.118 22 S CA -0.434 57.766 58.200 -0.000 0.000 0.947 22 S CB 1.653 64.853 63.200 -0.000 0.000 1.053 22 S HN 0.457 8.767 8.310 -0.000 0.000 0.482 23 V N 5.107 125.021 119.914 -0.000 0.000 2.432 23 V HA 0.352 4.472 4.120 -0.000 0.000 0.271 23 V C 0.269 176.363 176.094 -0.000 0.000 1.046 23 V CA -0.495 61.805 62.300 -0.000 0.000 0.945 23 V CB 0.710 32.533 31.823 -0.000 0.000 0.992 23 V HN 0.668 8.858 8.190 -0.000 0.000 0.471 24 V N 3.861 123.775 119.914 -0.000 0.000 2.547 24 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 24 V C -0.179 175.915 176.094 -0.000 0.000 1.040 24 V CA -0.838 61.462 62.300 -0.000 0.000 0.913 24 V CB 1.605 33.428 31.823 -0.000 0.000 0.992 24 V HN 0.629 8.819 8.190 -0.000 0.000 0.449 25 I N 4.616 125.186 120.570 -0.000 0.000 2.337 25 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 25 I C 1.046 177.163 176.117 -0.000 0.000 1.046 25 I CA -0.225 61.075 61.300 -0.000 0.000 1.324 25 I CB 1.747 39.748 38.000 -0.000 0.000 1.409 25 I HN 0.761 8.971 8.210 -0.000 0.000 0.494 26 V N 2.930 122.844 119.914 -0.000 0.000 3.621 26 V HA 0.633 4.753 4.120 -0.000 0.000 0.285 26 V C 0.610 176.704 176.094 -0.000 0.000 1.346 26 V CA 0.411 62.711 62.300 -0.000 0.000 1.104 26 V CB -0.417 31.406 31.823 -0.000 0.000 0.913 26 V HN 0.838 9.028 8.190 -0.000 0.000 0.432 27 G N -0.003 108.797 108.800 -0.000 0.000 2.349 27 G HA2 0.642 4.602 3.960 -0.000 0.000 0.294 27 G HA3 0.642 4.602 3.960 -0.000 0.000 0.294 27 G C -1.588 173.312 174.900 -0.000 0.000 1.380 27 G CA -1.140 43.961 45.100 -0.000 0.000 0.811 27 G HN 0.282 8.572 8.290 -0.000 0.000 0.519 28 R N -1.138 119.362 120.500 -0.000 0.000 2.740 28 R HA 0.676 5.016 4.340 -0.000 0.000 0.273 28 R C -1.210 175.090 176.300 -0.000 0.000 0.998 28 R CA -0.836 55.264 56.100 -0.000 0.000 0.900 28 R CB 2.609 32.909 30.300 -0.000 0.000 1.223 28 R HN 0.410 8.680 8.270 -0.000 0.000 0.466 29 I N 1.680 122.250 120.570 -0.000 0.000 2.466 29 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 29 I C -0.790 175.327 176.117 -0.000 0.000 1.026 29 I CA -1.038 60.262 61.300 -0.000 0.000 1.078 29 I CB 2.317 40.317 38.000 -0.000 0.000 1.249 29 I HN 0.234 8.444 8.210 -0.000 0.000 0.429 30 V N 7.664 127.578 119.914 -0.000 0.000 2.333 30 V HA 0.281 4.401 4.120 -0.000 0.000 0.274 30 V C 0.852 176.946 176.094 -0.000 0.000 1.028 30 V CA -0.178 62.122 62.300 -0.000 0.000 0.851 30 V CB 1.240 33.063 31.823 -0.000 0.000 1.000 30 V HN 0.734 8.924 8.190 -0.000 0.000 0.456 31 L N 4.695 125.918 121.223 -0.000 0.000 2.187 31 L HA -0.090 4.250 4.340 -0.000 0.000 0.213 31 L C 2.436 179.306 176.870 -0.000 0.000 1.100 31 L CA 1.794 56.634 54.840 -0.000 0.000 0.765 31 L CB -0.372 41.687 42.059 -0.000 0.000 0.904 31 L HN 0.896 9.126 8.230 -0.000 0.000 0.437 32 S N -0.980 114.720 115.700 -0.000 0.000 2.496 32 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 32 S C 1.609 176.209 174.600 -0.000 0.000 0.996 32 S CA 0.425 58.625 58.200 -0.000 0.000 0.927 32 S CB 0.317 63.517 63.200 -0.000 0.000 0.774 32 S HN 0.516 8.826 8.310 -0.000 0.000 0.524 33 G N 1.419 110.219 108.800 -0.000 0.000 2.136 33 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 33 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 33 G C -0.068 174.832 174.900 -0.000 0.000 0.989 33 G CA 0.171 45.271 45.100 -0.000 0.000 0.682 33 G HN 0.714 9.004 8.290 -0.000 0.000 0.522 34 K N 1.284 121.684 120.400 -0.000 0.000 2.430 34 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 34 K C 0.211 176.811 176.600 -0.000 0.000 1.063 34 K CA -0.411 55.876 56.287 -0.000 0.000 1.071 34 K CB 0.761 33.261 32.500 -0.000 0.000 0.899 34 K HN 0.205 8.455 8.250 -0.000 0.000 0.473 35 P HA -0.044 4.376 4.420 -0.000 0.000 0.215 35 P C 0.028 177.328 177.300 -0.000 0.000 1.160 35 P CA 0.561 63.661 63.100 -0.000 0.000 0.869 35 P CB -0.082 31.617 31.700 -0.000 0.000 0.782 36 A N 0.000 122.820 122.820 -0.000 0.000 0.000 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.000