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 1toq_1_F DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG 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 0.000 174.599 174.600 -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 2.733 111.532 108.800 -0.001 0.000 2.284 5 G HA2 -0.204 3.756 3.960 0.000 0.000 0.230 5 G HA3 -0.204 3.756 3.960 0.000 0.000 0.230 5 G C -0.394 174.506 174.900 -0.000 0.000 1.021 5 G CA 0.240 45.340 45.100 -0.000 0.000 0.619 5 G HN 0.643 nan 8.290 nan 0.000 0.510 6 K N 1.563 121.963 120.400 -0.000 0.000 2.292 6 K HA 0.604 4.924 4.320 0.000 0.000 0.257 6 K C 0.387 176.987 176.600 0.000 0.000 0.940 6 K CA 0.033 56.320 56.287 0.000 0.000 0.811 6 K CB 2.021 34.520 32.500 -0.000 0.000 1.120 6 K HN 0.422 nan 8.250 nan 0.000 0.428 7 S N 2.108 117.808 115.700 0.001 0.000 2.584 7 S HA 0.082 4.552 4.470 0.000 0.000 0.270 7 S C -0.158 174.443 174.600 0.001 0.000 1.346 7 S CA -0.704 57.497 58.200 0.001 0.000 1.018 7 S CB 0.479 63.680 63.200 0.002 0.000 0.899 7 S HN 0.600 nan 8.310 nan 0.000 0.542 8 Q N 0.126 119.926 119.800 0.001 0.000 2.399 8 Q HA 0.793 5.133 4.340 0.000 0.000 0.276 8 Q C -1.096 174.906 176.000 0.003 0.000 1.098 8 Q CA -1.008 54.795 55.803 0.001 0.000 0.827 8 Q CB 1.814 30.552 28.738 -0.001 0.000 1.386 8 Q HN 0.604 nan 8.270 nan 0.000 0.443 9 T N 0.497 115.053 114.554 0.003 0.000 2.903 9 T HA 0.399 4.749 4.350 0.000 0.000 0.299 9 T C -0.742 173.961 174.700 0.006 0.000 1.093 9 T CA -0.790 61.314 62.100 0.006 0.000 1.002 9 T CB 1.880 70.753 68.868 0.009 0.000 1.127 9 T HN 0.630 nan 8.240 nan 0.000 0.488 10 V N 2.369 122.288 119.914 0.009 0.000 2.715 10 V HA 0.587 4.707 4.120 0.000 0.000 0.299 10 V C -0.614 175.488 176.094 0.013 0.000 1.054 10 V CA 0.016 62.322 62.300 0.009 0.000 1.077 10 V CB -0.152 31.678 31.823 0.011 0.000 0.972 10 V HN 0.752 nan 8.190 nan 0.000 0.484 11 I N 6.320 126.892 120.570 0.003 0.000 2.436 11 I HA 0.532 4.702 4.170 0.000 0.000 0.289 11 I C -0.335 175.773 176.117 -0.016 0.000 1.010 11 I CA -0.919 60.382 61.300 0.002 0.000 1.098 11 I CB 1.980 39.974 38.000 -0.011 0.000 1.266 11 I HN 0.751 nan 8.210 nan 0.000 0.434 12 V N 2.652 122.570 119.914 0.008 0.000 2.667 12 V HA 1.096 5.216 4.120 0.000 0.000 0.308 12 V C 0.224 176.202 176.094 -0.193 0.000 1.048 12 V CA -0.185 62.089 62.300 -0.043 0.000 0.928 12 V CB 1.002 32.896 31.823 0.118 0.000 1.004 12 V HN 1.095 nan 8.190 nan 0.000 0.444 13 G N 3.326 111.753 108.800 -0.621 0.000 2.343 13 G HA2 0.229 4.189 3.960 0.000 0.000 0.562 13 G HA3 0.229 4.189 3.960 0.000 0.000 0.562 13 G C -3.041 171.529 174.900 -0.551 0.000 1.269 13 G CA -0.238 44.283 45.100 -0.964 0.000 1.011 13 G HN 1.082 nan 8.290 nan 0.000 0.498 14 P HA 0.650 nan 4.420 nan 0.000 0.283 14 P C -1.000 176.050 177.300 -0.417 0.000 1.271 14 P CA -0.588 62.317 63.100 -0.324 0.000 0.841 14 P CB 0.964 32.593 31.700 -0.117 0.000 1.122 15 W N -0.003 121.297 121.300 -0.000 0.000 2.529 15 W HA 0.507 5.167 4.660 -0.000 0.000 0.321 15 W C 0.496 177.015 176.519 -0.000 0.000 1.047 15 W CA 0.326 57.671 57.345 -0.000 0.000 1.216 15 W CB 1.910 31.370 29.460 -0.000 0.000 1.357 15 W HN 0.935 nan 8.180 nan 0.000 0.489 16 G N 0.816 109.726 108.800 0.183 0.000 2.250 16 G HA2 0.209 4.169 3.960 0.000 0.000 0.196 16 G HA3 0.209 4.169 3.960 0.000 0.000 0.196 16 G C -1.027 173.908 174.900 0.058 0.000 1.308 16 G CA -0.390 44.775 45.100 0.108 0.000 1.207 16 G HN 0.702 nan 8.290 nan 0.000 0.505 17 A N 0.190 123.033 122.820 0.039 0.000 2.386 17 A HA 0.639 4.959 4.320 0.000 0.000 0.248 17 A C 0.634 178.221 177.584 0.005 0.000 1.082 17 A CA 1.329 53.379 52.037 0.020 0.000 0.789 17 A CB 0.580 19.589 19.000 0.016 0.000 1.025 17 A HN 1.006 nan 8.150 nan 0.000 0.490 18 K N 0.000 120.399 120.400 -0.002 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 18 K CB 0.000 32.491 32.500 -0.014 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000