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 1m26_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 G N 1.531 110.331 108.800 -0.000 0.000 3.189 5 G HA2 0.371 4.333 3.960 0.003 0.000 0.225 5 G HA3 0.371 4.333 3.960 0.003 0.000 0.225 5 G C 0.158 175.059 174.900 0.001 0.000 1.159 5 G CA -0.003 45.097 45.100 0.000 0.000 0.763 5 G HN 0.489 nan 8.290 nan 0.000 0.549 6 I N 0.977 121.547 120.570 0.001 0.000 2.377 6 I HA 0.286 4.458 4.170 0.003 0.000 0.293 6 I C 0.384 176.501 176.117 0.001 0.000 0.987 6 I CA -0.739 60.561 61.300 0.001 0.000 1.185 6 I CB 1.943 39.943 38.000 0.001 0.000 1.341 6 I HN -0.074 nan 8.210 nan 0.000 0.455 7 S N 5.251 120.952 115.700 0.002 0.000 2.562 7 S HA 0.190 4.661 4.470 0.003 0.000 0.281 7 S C -0.210 174.392 174.600 0.003 0.000 1.333 7 S CA -0.226 57.975 58.200 0.002 0.000 1.052 7 S CB 0.497 63.699 63.200 0.003 0.000 0.884 7 S HN 0.595 nan 8.310 nan 0.000 0.506 8 Q N 1.596 121.398 119.800 0.003 0.000 2.306 8 Q HA 0.638 4.980 4.340 0.003 0.000 0.269 8 Q C -0.898 175.105 176.000 0.005 0.000 1.053 8 Q CA -0.962 54.842 55.803 0.003 0.000 0.879 8 Q CB 2.018 30.757 28.738 0.002 0.000 1.344 8 Q HN 0.635 nan 8.270 nan 0.000 0.464 9 T N -0.029 114.528 114.554 0.006 0.000 2.916 9 T HA 0.288 4.640 4.350 0.003 0.000 0.305 9 T C -0.703 174.002 174.700 0.010 0.000 1.119 9 T CA -0.651 61.454 62.100 0.009 0.000 1.008 9 T CB 1.648 70.522 68.868 0.011 0.000 1.129 9 T HN 0.295 nan 8.240 nan 0.000 0.480 10 V N 3.253 123.175 119.914 0.013 0.000 2.655 10 V HA 0.291 4.413 4.120 0.003 0.000 0.300 10 V C -0.084 176.022 176.094 0.021 0.000 1.044 10 V CA 0.263 62.573 62.300 0.016 0.000 1.095 10 V CB 0.151 31.987 31.823 0.021 0.000 0.952 10 V HN 0.633 nan 8.190 nan 0.000 0.485 11 I N 5.652 126.230 120.570 0.014 0.000 2.499 11 I HA 0.508 4.679 4.170 0.003 0.000 0.288 11 I C -0.450 175.671 176.117 0.006 0.000 1.048 11 I CA -0.760 60.549 61.300 0.016 0.000 1.062 11 I CB 2.035 40.035 38.000 0.000 0.000 1.238 11 I HN 0.470 nan 8.210 nan 0.000 0.426 12 V N 2.516 122.452 119.914 0.036 0.000 2.815 12 V HA 1.105 5.226 4.120 0.003 0.000 0.314 12 V C 0.217 176.233 176.094 -0.129 0.000 1.064 12 V CA -0.211 62.090 62.300 0.000 0.000 0.952 12 V CB 1.116 33.036 31.823 0.162 0.000 1.020 12 V HN 1.111 nan 8.190 nan 0.000 0.439 13 G N 3.055 111.529 108.800 -0.542 0.000 2.373 13 G HA2 0.174 4.135 3.960 0.003 0.000 0.634 13 G HA3 0.174 4.135 3.960 0.003 0.000 0.634 13 G C -2.994 171.585 174.900 -0.535 0.000 1.267 13 G CA -0.372 44.164 45.100 -0.939 0.000 1.008 13 G HN 1.040 nan 8.290 nan 0.000 0.497 14 P HA 0.562 nan 4.420 nan 0.000 0.272 14 P C -0.826 176.190 177.300 -0.473 0.000 1.223 14 P CA -0.232 62.683 63.100 -0.308 0.000 0.784 14 P CB 0.484 32.096 31.700 -0.145 0.000 0.923 15 W N 0.691 121.991 121.300 -0.000 0.000 2.785 15 W HA 0.508 5.168 4.660 -0.000 0.000 0.333 15 W C 0.513 177.032 176.519 -0.000 0.000 1.062 15 W CA 0.293 57.638 57.345 -0.000 0.000 1.233 15 W CB 2.130 31.590 29.460 -0.000 0.000 1.413 15 W HN 0.877 nan 8.180 nan 0.000 0.489 16 G N 0.980 109.897 108.800 0.195 0.000 2.301 16 G HA2 0.184 4.146 3.960 0.003 0.000 0.194 16 G HA3 0.184 4.146 3.960 0.003 0.000 0.194 16 G C -0.791 174.146 174.900 0.062 0.000 1.266 16 G CA -0.334 44.834 45.100 0.114 0.000 1.210 16 G HN 0.824 nan 8.290 nan 0.000 0.524 17 A N 0.381 123.225 122.820 0.040 0.000 2.511 17 A HA 0.577 4.899 4.320 0.003 0.000 0.242 17 A C 0.722 178.309 177.584 0.005 0.000 1.069 17 A CA 1.680 53.730 52.037 0.021 0.000 0.763 17 A CB 0.521 19.531 19.000 0.016 0.000 1.001 17 A HN 1.295 nan 8.150 nan 0.000 0.498 18 K N 0.000 120.398 120.400 -0.003 0.000 0.000 18 K HA 0.000 4.322 4.320 0.003 0.000 0.000 18 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 18 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000