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 2gvf_1_D 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 -1.392 114.308 115.700 -0.000 0.000 2.607 22 S HA 0.673 5.143 4.470 -0.000 0.000 0.303 22 S C 0.012 174.612 174.600 -0.000 0.000 1.086 22 S CA -0.537 57.663 58.200 -0.000 0.000 0.995 22 S CB 1.887 65.087 63.200 -0.000 0.000 1.084 22 S HN 0.731 9.041 8.310 -0.000 0.000 0.507 23 V N 3.465 123.379 119.914 -0.000 0.000 2.427 23 V HA 0.267 4.387 4.120 -0.000 0.000 0.268 23 V C 0.181 176.275 176.094 -0.000 0.000 1.046 23 V CA -0.378 61.922 62.300 -0.000 0.000 0.970 23 V CB 0.448 32.271 31.823 -0.000 0.000 1.001 23 V HN 0.660 8.850 8.190 -0.000 0.000 0.476 24 V N 4.093 124.007 119.914 -0.000 0.000 2.612 24 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 24 V C -0.167 175.927 176.094 -0.000 0.000 1.046 24 V CA -0.872 61.428 62.300 -0.000 0.000 0.946 24 V CB 1.705 33.528 31.823 -0.000 0.000 1.003 24 V HN 0.608 8.798 8.190 -0.000 0.000 0.459 25 I N 3.960 124.530 120.570 -0.000 0.000 2.352 25 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 25 I C 1.053 177.170 176.117 -0.000 0.000 1.036 25 I CA -0.195 61.105 61.300 -0.000 0.000 1.336 25 I CB 1.809 39.809 38.000 -0.000 0.000 1.407 25 I HN 0.760 8.970 8.210 -0.000 0.000 0.497 26 V N 2.907 122.821 119.914 -0.000 0.000 3.644 26 V HA 0.614 4.734 4.120 -0.000 0.000 0.267 26 V C 0.656 176.750 176.094 -0.000 0.000 1.277 26 V CA 0.543 62.843 62.300 -0.000 0.000 1.096 26 V CB -0.262 31.561 31.823 -0.000 0.000 0.828 26 V HN 0.806 8.996 8.190 -0.000 0.000 0.446 27 G N -0.107 108.693 108.800 -0.000 0.000 2.441 27 G HA2 0.708 4.668 3.960 -0.000 0.000 0.294 27 G HA3 0.708 4.668 3.960 -0.000 0.000 0.294 27 G C -1.686 173.214 174.900 -0.000 0.000 1.393 27 G CA -1.162 43.938 45.100 -0.000 0.000 0.796 27 G HN 0.294 8.584 8.290 -0.000 0.000 0.494 28 R N -1.214 119.286 120.500 -0.000 0.000 2.740 28 R HA 0.697 5.037 4.340 -0.000 0.000 0.273 28 R C -1.050 175.250 176.300 -0.000 0.000 0.998 28 R CA -0.668 55.432 56.100 -0.000 0.000 0.900 28 R CB 2.564 32.864 30.300 -0.000 0.000 1.223 28 R HN 0.430 8.700 8.270 -0.000 0.000 0.466 29 I N 1.696 122.266 120.570 -0.000 0.000 2.436 29 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 29 I C -0.838 175.279 176.117 -0.000 0.000 1.010 29 I CA -1.122 60.178 61.300 -0.000 0.000 1.098 29 I CB 2.203 40.203 38.000 -0.000 0.000 1.266 29 I HN 0.266 8.476 8.210 -0.000 0.000 0.434 30 V N 7.588 127.502 119.914 -0.000 0.000 2.370 30 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 30 V C 0.808 176.902 176.094 -0.000 0.000 1.029 30 V CA -0.184 62.117 62.300 -0.000 0.000 0.870 30 V CB 1.433 33.256 31.823 -0.000 0.000 0.984 30 V HN 0.722 8.912 8.190 -0.000 0.000 0.451 31 L N 4.795 126.018 121.223 -0.000 0.000 2.201 31 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 31 L C 2.365 179.235 176.870 -0.000 0.000 1.105 31 L CA 1.628 56.468 54.840 -0.000 0.000 0.775 31 L CB -0.365 41.694 42.059 -0.000 0.000 0.913 31 L HN 0.895 9.125 8.230 -0.000 0.000 0.440 32 S N -0.939 114.761 115.700 -0.000 0.000 2.528 32 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 32 S C 1.593 176.193 174.600 -0.000 0.000 0.985 32 S CA 0.366 58.566 58.200 -0.000 0.000 0.914 32 S CB 0.372 63.572 63.200 -0.000 0.000 0.776 32 S HN 0.512 8.822 8.310 -0.000 0.000 0.526 33 G N 1.611 110.411 108.800 -0.000 0.000 2.148 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 33 G C -0.027 174.873 174.900 -0.000 0.000 0.981 33 G CA 0.250 45.350 45.100 -0.000 0.000 0.670 33 G HN 0.747 9.037 8.290 -0.000 0.000 0.528 34 K N 1.399 121.799 120.400 -0.000 0.000 2.405 34 K HA 0.189 4.509 4.320 -0.000 0.000 0.276 34 K C 0.309 176.909 176.600 -0.000 0.000 1.099 34 K CA -0.250 56.038 56.287 -0.000 0.000 1.120 34 K CB 0.650 33.150 32.500 -0.000 0.000 0.877 34 K HN 0.204 8.454 8.250 -0.000 0.000 0.472 35 P HA -0.004 4.416 4.420 -0.000 0.000 0.220 35 P C -0.431 176.869 177.300 -0.000 0.000 1.152 35 P CA 0.700 63.800 63.100 -0.000 0.000 0.812 35 P CB 0.368 32.068 31.700 -0.000 0.000 0.792 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