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 1tzg_1_Q DATA FIRST_RESID 669 DATA SEQUENCE GWNWFDITNW GK 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 669 G HA2 0.000 nan 3.960 nan 0.000 0.244 669 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 669 G C 0.000 175.098 174.900 0.330 0.000 0.946 669 G CA 0.000 45.211 45.100 0.184 0.000 0.502 670 W N 0.184 121.487 121.300 0.004 0.000 5.563 670 W HA -0.165 4.495 4.660 0.000 0.000 0.396 670 W C 0.399 176.948 176.519 0.051 0.000 1.519 670 W CA 0.621 57.967 57.345 0.001 0.000 0.953 670 W CB -1.222 28.236 29.460 -0.003 0.000 2.691 670 W HN 0.624 nan 8.180 nan 0.000 1.444 671 N N 0.491 119.308 118.700 0.194 0.000 2.408 671 N HA 0.141 4.881 4.740 0.000 0.000 0.257 671 N C 1.197 176.844 175.510 0.228 0.000 1.064 671 N CA -0.347 52.848 53.050 0.243 0.000 0.952 671 N CB 0.276 38.898 38.487 0.224 0.000 1.093 671 N HN 0.325 nan 8.380 nan 0.000 0.490 672 W N 5.287 126.611 121.300 0.041 0.000 2.313 672 W HA -0.203 4.457 4.660 -0.000 0.000 0.293 672 W C 0.593 177.005 176.519 -0.178 0.000 1.216 672 W CA 1.260 58.536 57.345 -0.114 0.000 1.223 672 W CB -0.171 29.137 29.460 -0.255 0.000 1.138 672 W HN 0.632 nan 8.180 nan 0.000 0.535 673 F N 0.286 120.340 119.950 0.175 0.000 2.699 673 F HA -0.107 4.420 4.527 0.000 0.000 0.298 673 F C 1.835 177.577 175.800 -0.097 0.000 1.154 673 F CA 1.262 59.258 58.000 -0.007 0.000 1.457 673 F CB -0.360 38.727 39.000 0.145 0.000 1.106 673 F HN -0.159 nan 8.300 nan 0.000 0.585 674 D N -0.356 120.074 120.400 0.050 0.000 2.367 674 D HA 0.097 4.737 4.640 0.000 0.000 0.207 674 D C 2.376 178.658 176.300 -0.031 0.000 1.034 674 D CA 0.380 54.391 54.000 0.018 0.000 0.861 674 D CB 0.112 40.929 40.800 0.029 0.000 0.943 674 D HN 0.264 nan 8.370 nan 0.000 0.515 675 I N 1.571 122.063 120.570 -0.131 0.000 2.163 675 I HA -0.271 3.899 4.170 0.000 0.000 0.243 675 I C 2.489 178.644 176.117 0.063 0.000 1.085 675 I CA 1.620 62.872 61.300 -0.079 0.000 1.347 675 I CB -0.518 37.342 38.000 -0.233 0.000 1.044 675 I HN 0.069 nan 8.210 nan 0.000 0.408 676 T N -2.465 112.037 114.554 -0.085 0.000 3.007 676 T HA -0.167 4.183 4.350 0.000 0.000 0.270 676 T C 1.528 176.222 174.700 -0.010 0.000 1.107 676 T CA 1.389 63.460 62.100 -0.048 0.000 1.118 676 T CB -0.736 68.063 68.868 -0.115 0.000 0.889 676 T HN 0.458 nan 8.240 nan 0.000 0.506 677 N N -0.555 118.156 118.700 0.019 0.000 2.216 677 N HA -0.098 4.642 4.740 0.000 0.000 0.183 677 N C 1.754 177.292 175.510 0.048 0.000 1.017 677 N CA 0.954 54.017 53.050 0.022 0.000 0.861 677 N CB -0.224 38.283 38.487 0.032 0.000 0.986 677 N HN 0.629 nan 8.380 nan 0.000 0.428 678 W N 1.683 122.929 121.300 -0.090 0.000 2.355 678 W HA 0.048 4.708 4.660 0.000 0.000 0.309 678 W C 2.103 178.576 176.519 -0.076 0.000 1.206 678 W CA 1.871 59.164 57.345 -0.087 0.000 1.284 678 W CB -0.877 28.519 29.460 -0.108 0.000 1.145 678 W HN 0.006 nan 8.180 nan 0.000 0.502 679 G N 0.900 109.556 108.800 -0.239 0.000 2.440 679 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 679 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 679 G C 0.978 175.653 174.900 -0.374 0.000 1.154 679 G CA 0.979 45.770 45.100 -0.516 0.000 0.767 679 G HN 0.179 nan 8.290 nan 0.000 0.552 680 K N 0.000 120.275 120.400 -0.209 0.000 2.780 680 K HA 0.000 4.320 4.320 0.000 0.000 0.191 680 K CA 0.000 56.194 56.287 -0.156 0.000 0.838 680 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 680 K HN 0.000 nan 8.250 nan 0.000 0.543