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 1jac_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG SWGAK 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 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 G N 3.428 112.228 108.800 -0.001 0.000 3.371 5 G HA2 0.270 4.230 3.960 0.000 0.000 0.248 5 G HA3 0.270 4.230 3.960 0.000 0.000 0.248 5 G C -0.090 174.810 174.900 0.000 0.000 1.161 5 G CA -0.419 44.681 45.100 -0.000 0.000 0.796 5 G HN 0.628 nan 8.290 nan 0.000 0.539 6 K N 0.036 120.436 120.400 -0.000 0.000 2.323 6 K HA 0.597 4.917 4.320 0.000 0.000 0.259 6 K C -0.406 176.194 176.600 0.000 0.000 0.947 6 K CA -0.622 55.665 56.287 0.000 0.000 0.819 6 K CB 2.196 34.696 32.500 0.000 0.000 1.109 6 K HN -0.068 nan 8.250 nan 0.000 0.429 7 S N 2.281 117.981 115.700 0.001 0.000 2.573 7 S HA -0.031 4.439 4.470 0.000 0.000 0.277 7 S C -0.387 174.214 174.600 0.002 0.000 1.346 7 S CA -0.276 57.925 58.200 0.002 0.000 1.034 7 S CB 0.317 63.519 63.200 0.002 0.000 0.879 7 S HN 0.667 nan 8.310 nan 0.000 0.528 8 Q N 1.361 121.162 119.800 0.001 0.000 2.413 8 Q HA 0.726 5.066 4.340 0.000 0.000 0.276 8 Q C -0.795 175.206 176.000 0.003 0.000 1.099 8 Q CA -1.034 54.770 55.803 0.001 0.000 0.814 8 Q CB 1.838 30.575 28.738 -0.001 0.000 1.379 8 Q HN 0.638 nan 8.270 nan 0.000 0.436 9 T N -2.253 112.303 114.554 0.003 0.000 2.865 9 T HA 0.484 4.835 4.350 0.000 0.000 0.294 9 T C -0.525 174.178 174.700 0.005 0.000 1.119 9 T CA -0.518 61.586 62.100 0.006 0.000 1.007 9 T CB 1.518 70.391 68.868 0.009 0.000 1.225 9 T HN 0.857 nan 8.240 nan 0.000 0.515 10 V N 2.441 122.360 119.914 0.008 0.000 2.572 10 V HA 0.556 4.676 4.120 0.000 0.000 0.291 10 V C -0.526 175.575 176.094 0.011 0.000 1.039 10 V CA -0.303 62.001 62.300 0.007 0.000 1.055 10 V CB -0.526 31.303 31.823 0.011 0.000 0.969 10 V HN 0.787 nan 8.190 nan 0.000 0.482 11 I N 6.596 127.167 120.570 0.002 0.000 2.389 11 I HA 0.401 4.571 4.170 0.000 0.000 0.288 11 I C -0.299 175.811 176.117 -0.013 0.000 0.999 11 I CA -0.680 60.621 61.300 0.003 0.000 1.129 11 I CB 1.770 39.765 38.000 -0.008 0.000 1.288 11 I HN 0.414 nan 8.210 nan 0.000 0.444 12 V N 6.414 126.336 119.914 0.013 0.000 2.427 12 V HA 0.833 4.953 4.120 0.000 0.000 0.286 12 V C 0.676 176.680 176.094 -0.151 0.000 1.034 12 V CA 0.949 63.242 62.300 -0.012 0.000 0.893 12 V CB 0.931 32.821 31.823 0.111 0.000 0.982 12 V HN 1.099 nan 8.190 nan 0.000 0.452 13 G N 4.534 113.081 108.800 -0.421 0.000 2.475 13 G HA2 0.083 4.043 3.960 0.000 0.000 0.223 13 G HA3 0.083 4.043 3.960 0.000 0.000 0.223 13 G C 0.066 174.592 174.900 -0.624 0.000 1.201 13 G CA 0.185 44.726 45.100 -0.933 0.000 0.962 13 G HN 2.110 nan 8.290 nan 0.000 0.586 14 S N -1.586 113.733 115.700 -0.634 0.000 3.431 14 S HA 0.052 4.522 4.470 0.000 0.000 0.884 14 S C -0.840 173.562 174.600 -0.331 0.000 0.414 14 S CA 0.697 58.732 58.200 -0.274 0.000 1.396 14 S CB -1.484 61.594 63.200 -0.202 0.000 0.842 14 S HN 1.362 nan 8.310 nan 0.000 1.090 15 W N 3.321 124.621 121.300 -0.000 0.000 2.520 15 W HA 0.598 5.258 4.660 -0.000 0.000 0.323 15 W C 0.844 177.363 176.519 -0.000 0.000 1.062 15 W CA 0.439 57.784 57.345 -0.000 0.000 1.215 15 W CB 1.489 30.949 29.460 -0.000 0.000 1.340 15 W HN 1.335 nan 8.180 nan 0.000 0.516 16 G N 0.848 109.765 108.800 0.194 0.000 2.255 16 G HA2 0.199 4.159 3.960 0.000 0.000 0.216 16 G HA3 0.199 4.159 3.960 0.000 0.000 0.216 16 G C -0.799 174.140 174.900 0.065 0.000 1.307 16 G CA -0.438 44.732 45.100 0.116 0.000 1.162 16 G HN 0.727 nan 8.290 nan 0.000 0.494 17 A N 0.428 123.274 122.820 0.044 0.000 2.555 17 A HA 0.500 4.820 4.320 0.000 0.000 0.233 17 A C 0.873 178.462 177.584 0.009 0.000 1.060 17 A CA 1.628 53.679 52.037 0.024 0.000 0.759 17 A CB 0.204 19.215 19.000 0.018 0.000 0.995 17 A HN 1.148 nan 8.150 nan 0.000 0.506 18 K N 0.000 120.399 120.400 -0.001 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 18 K CB 0.000 32.489 32.500 -0.019 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000