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_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 -0.379 115.321 115.700 -0.000 0.000 2.568 22 S HA 0.730 5.200 4.470 -0.000 0.000 0.293 22 S C -0.091 174.509 174.600 -0.000 0.000 1.089 22 S CA -0.504 57.696 58.200 -0.000 0.000 0.945 22 S CB 1.813 65.013 63.200 -0.000 0.000 1.077 22 S HN 0.887 9.197 8.310 -0.000 0.000 0.485 23 V N 4.316 124.230 119.914 -0.000 0.000 2.530 23 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 23 V C 0.168 176.262 176.094 -0.000 0.000 1.048 23 V CA -0.304 61.996 62.300 -0.000 0.000 0.997 23 V CB 0.917 32.740 31.823 -0.000 0.000 0.987 23 V HN 0.699 8.889 8.190 -0.000 0.000 0.477 24 V N 3.702 123.616 119.914 -0.000 0.000 2.715 24 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 24 V C -0.388 175.706 176.094 -0.000 0.000 1.054 24 V CA -0.977 61.323 62.300 -0.000 0.000 0.928 24 V CB 1.911 33.734 31.823 -0.000 0.000 1.007 24 V HN 0.617 8.807 8.190 -0.000 0.000 0.437 25 I N 3.781 124.351 120.570 -0.000 0.000 2.352 25 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 25 I C 1.004 177.121 176.117 -0.000 0.000 1.036 25 I CA -0.182 61.118 61.300 -0.000 0.000 1.336 25 I CB 1.778 39.778 38.000 -0.000 0.000 1.407 25 I HN 0.747 8.957 8.210 -0.000 0.000 0.497 26 V N 2.652 122.566 119.914 -0.000 0.000 3.605 26 V HA 0.654 4.774 4.120 -0.000 0.000 0.284 26 V C 0.573 176.667 176.094 -0.000 0.000 1.386 26 V CA 0.392 62.692 62.300 -0.000 0.000 1.053 26 V CB -0.096 31.727 31.823 -0.000 0.000 0.857 26 V HN 0.793 8.983 8.190 -0.000 0.000 0.436 27 G N -0.042 108.758 108.800 -0.000 0.000 2.506 27 G HA2 0.726 4.686 3.960 -0.000 0.000 0.292 27 G HA3 0.726 4.686 3.960 -0.000 0.000 0.292 27 G C -1.653 173.247 174.900 -0.000 0.000 1.425 27 G CA -1.131 43.969 45.100 -0.000 0.000 0.788 27 G HN 0.275 8.565 8.290 -0.000 0.000 0.490 28 R N -1.229 119.271 120.500 -0.000 0.000 2.740 28 R HA 0.713 5.053 4.340 -0.000 0.000 0.273 28 R C -1.168 175.132 176.300 -0.000 0.000 0.998 28 R CA -0.708 55.392 56.100 -0.000 0.000 0.900 28 R CB 2.649 32.949 30.300 -0.000 0.000 1.223 28 R HN 0.420 8.690 8.270 -0.000 0.000 0.466 29 I N 1.550 122.120 120.570 -0.000 0.000 2.499 29 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 29 I C -0.967 175.150 176.117 -0.000 0.000 1.048 29 I CA -1.064 60.236 61.300 -0.000 0.000 1.062 29 I CB 2.316 40.316 38.000 -0.000 0.000 1.238 29 I HN 0.258 8.468 8.210 -0.000 0.000 0.426 30 V N 7.565 127.479 119.914 -0.000 0.000 2.350 30 V HA 0.301 4.421 4.120 -0.000 0.000 0.276 30 V C 0.845 176.939 176.094 -0.000 0.000 1.028 30 V CA -0.186 62.114 62.300 -0.000 0.000 0.860 30 V CB 1.371 33.194 31.823 -0.000 0.000 0.990 30 V HN 0.730 8.920 8.190 -0.000 0.000 0.453 31 L N 4.851 126.074 121.223 -0.000 0.000 2.353 31 L HA -0.052 4.288 4.340 -0.000 0.000 0.220 31 L C 2.206 179.076 176.870 -0.000 0.000 1.133 31 L CA 1.561 56.401 54.840 -0.000 0.000 0.798 31 L CB -0.355 41.704 42.059 -0.000 0.000 0.922 31 L HN 0.909 9.139 8.230 -0.000 0.000 0.445 32 S N -1.326 114.374 115.700 -0.000 0.000 2.575 32 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 32 S C 1.562 176.162 174.600 -0.000 0.000 0.966 32 S CA 0.284 58.484 58.200 -0.000 0.000 0.911 32 S CB 0.570 63.770 63.200 -0.000 0.000 0.780 32 S HN 0.483 8.793 8.310 -0.000 0.000 0.514 33 G N 1.878 110.678 108.800 -0.000 0.000 2.155 33 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 33 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 33 G C -0.010 174.890 174.900 -0.000 0.000 0.983 33 G CA 0.354 45.454 45.100 -0.000 0.000 0.676 33 G HN 0.740 9.030 8.290 -0.000 0.000 0.528 34 K N 1.291 121.691 120.400 -0.000 0.000 2.437 34 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 34 K C 0.347 176.947 176.600 -0.000 0.000 1.073 34 K CA -0.218 56.069 56.287 -0.000 0.000 1.105 34 K CB 0.704 33.204 32.500 -0.000 0.000 0.881 34 K HN 0.235 8.485 8.250 -0.000 0.000 0.475 35 P HA -0.063 4.357 4.420 -0.000 0.000 0.214 35 P C -0.063 177.237 177.300 -0.000 0.000 1.167 35 P CA 0.883 63.983 63.100 -0.000 0.000 0.882 35 P CB -0.143 31.557 31.700 -0.000 0.000 0.777 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