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 2oin_1_C DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -0.851 114.849 115.700 -0.000 0.000 2.578 22 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 22 S C 0.587 175.187 174.600 -0.000 0.000 1.195 22 S CA -0.478 57.722 58.200 -0.000 0.000 1.050 22 S CB 1.436 64.636 63.200 -0.000 0.000 1.012 22 S HN 0.697 9.007 8.310 -0.000 0.000 0.511 23 V N 4.667 124.581 119.914 -0.000 0.000 2.521 23 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 23 V C 0.299 176.393 176.094 -0.000 0.000 1.034 23 V CA -0.197 62.103 62.300 -0.000 0.000 1.045 23 V CB 0.406 32.229 31.823 -0.000 0.000 0.974 23 V HN 0.648 8.838 8.190 -0.000 0.000 0.480 24 V N 4.267 124.181 119.914 -0.000 0.000 2.667 24 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 24 V C -0.281 175.813 176.094 -0.000 0.000 1.048 24 V CA -0.932 61.368 62.300 -0.000 0.000 0.928 24 V CB 1.871 33.694 31.823 -0.000 0.000 1.004 24 V HN 0.614 8.804 8.190 -0.000 0.000 0.444 25 I N 3.935 124.505 120.570 -0.000 0.000 2.371 25 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 25 I C 0.961 177.078 176.117 -0.000 0.000 1.028 25 I CA -0.284 61.016 61.300 -0.000 0.000 1.345 25 I CB 1.833 39.834 38.000 -0.000 0.000 1.407 25 I HN 0.758 8.968 8.210 -0.000 0.000 0.501 26 V N 2.416 122.330 119.914 -0.000 0.000 3.605 26 V HA 0.651 4.771 4.120 -0.000 0.000 0.284 26 V C 0.510 176.604 176.094 -0.000 0.000 1.386 26 V CA 0.300 62.600 62.300 -0.000 0.000 1.053 26 V CB 0.029 31.852 31.823 -0.000 0.000 0.857 26 V HN 0.831 9.021 8.190 -0.000 0.000 0.436 27 G N 0.033 108.833 108.800 -0.000 0.000 2.466 27 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 27 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 27 G C -1.692 173.208 174.900 -0.000 0.000 1.460 27 G CA -1.119 43.981 45.100 -0.000 0.000 0.791 27 G HN 0.237 8.527 8.290 -0.000 0.000 0.505 28 R N -0.742 119.758 120.500 -0.000 0.000 2.744 28 R HA 0.651 4.991 4.340 -0.000 0.000 0.279 28 R C -0.929 175.371 176.300 -0.000 0.000 0.977 28 R CA -0.839 55.261 56.100 -0.000 0.000 0.906 28 R CB 2.679 32.980 30.300 -0.000 0.000 1.197 28 R HN 0.393 8.663 8.270 -0.000 0.000 0.463 29 I N 2.142 122.712 120.570 -0.000 0.000 2.406 29 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 29 I C -0.540 175.577 176.117 -0.000 0.000 0.999 29 I CA -0.986 60.314 61.300 -0.000 0.000 1.124 29 I CB 2.154 40.154 38.000 -0.000 0.000 1.289 29 I HN 0.237 8.447 8.210 -0.000 0.000 0.441 30 V N 7.822 127.736 119.914 -0.000 0.000 2.318 30 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 30 V C 0.953 177.047 176.094 -0.000 0.000 1.030 30 V CA -0.153 62.147 62.300 -0.000 0.000 0.844 30 V CB 1.107 32.929 31.823 -0.000 0.000 1.015 30 V HN 0.730 8.920 8.190 -0.000 0.000 0.460 31 L N 4.723 125.946 121.223 -0.000 0.000 2.187 31 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 31 L C 2.335 179.205 176.870 -0.000 0.000 1.100 31 L CA 1.862 56.702 54.840 -0.000 0.000 0.765 31 L CB -0.321 41.738 42.059 -0.000 0.000 0.904 31 L HN 0.906 9.136 8.230 -0.000 0.000 0.437 32 S N -1.469 114.231 115.700 -0.000 0.000 2.524 32 S HA 0.173 4.643 4.470 -0.000 0.000 0.216 32 S C 1.555 176.155 174.600 -0.000 0.000 0.987 32 S CA 0.362 58.562 58.200 -0.000 0.000 0.909 32 S CB 0.695 63.895 63.200 -0.000 0.000 0.781 32 S HN 0.500 8.810 8.310 -0.000 0.000 0.521 33 G N 1.684 110.484 108.800 -0.000 0.000 2.159 33 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.256 33 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.256 33 G C -0.012 174.888 174.900 -0.000 0.000 0.977 33 G CA 0.276 45.376 45.100 -0.000 0.000 0.652 33 G HN 0.749 9.039 8.290 -0.000 0.000 0.531 34 K N 1.876 122.276 120.400 -0.000 0.000 2.437 34 K HA 0.244 4.564 4.320 -0.000 0.000 0.277 34 K C -1.184 175.416 176.600 -0.000 0.000 1.073 34 K CA -0.457 55.830 56.287 -0.000 0.000 1.105 34 K CB 0.421 32.921 32.500 -0.000 0.000 0.881 34 K HN 0.258 8.508 8.250 -0.000 0.000 0.475 35 P HA 0.115 4.535 4.420 -0.000 0.000 0.277 35 P C -0.836 176.464 177.300 -0.000 0.000 1.240 35 P CA -0.517 62.583 63.100 -0.000 0.000 0.798 35 P CB 1.291 32.991 31.700 -0.000 0.000 0.979 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486