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 1xok_1_D DATA FIRST_RESID 9 DATA SEQUENCE GKAGKPTKRS QNYAALRK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.898 174.900 -0.003 0.000 0.946 9 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 10 K N -0.840 119.558 120.400 -0.004 0.000 2.444 10 K HA 0.997 5.316 4.320 -0.001 0.000 0.252 10 K C 0.478 177.075 176.600 -0.005 0.000 0.993 10 K CA 0.308 56.593 56.287 -0.005 0.000 0.847 10 K CB 1.584 34.080 32.500 -0.006 0.000 1.340 10 K HN 1.003 nan 8.250 nan 0.000 0.446 11 A N -0.352 122.465 122.820 -0.005 0.000 2.050 11 A HA 0.687 5.007 4.320 -0.001 0.000 0.214 11 A C 1.328 178.908 177.584 -0.006 0.000 1.577 11 A CA 1.152 53.186 52.037 -0.004 0.000 0.752 11 A CB -0.323 18.675 19.000 -0.003 0.000 1.220 11 A HN 2.647 nan 8.150 nan 0.000 0.543 12 G N 0.276 109.072 108.800 -0.006 0.000 3.402 12 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 12 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 12 G C -0.730 174.166 174.900 -0.006 0.000 0.983 12 G CA -0.159 44.936 45.100 -0.008 0.000 0.821 12 G HN 0.506 nan 8.290 nan 0.000 0.500 13 K N 3.227 123.624 120.400 -0.005 0.000 2.227 13 K HA 0.402 4.721 4.320 -0.001 0.000 0.280 13 K C -1.920 174.679 176.600 -0.002 0.000 1.041 13 K CA -1.464 54.821 56.287 -0.002 0.000 0.905 13 K CB 1.531 34.030 32.500 -0.001 0.000 1.068 13 K HN 0.345 nan 8.250 nan 0.000 0.470 14 P HA -0.003 nan 4.420 nan 0.000 0.271 14 P C -0.118 177.186 177.300 0.006 0.000 1.220 14 P CA -0.168 62.934 63.100 0.004 0.000 0.768 14 P CB 0.728 32.433 31.700 0.009 0.000 0.848 15 T N -1.415 113.144 114.554 0.008 0.000 2.876 15 T HA 0.585 4.935 4.350 -0.001 0.000 0.277 15 T C 1.450 176.160 174.700 0.017 0.000 0.997 15 T CA -0.002 62.103 62.100 0.009 0.000 0.966 15 T CB 0.383 69.255 68.868 0.006 0.000 1.312 15 T HN 0.196 nan 8.240 nan 0.000 0.598 16 K N 0.131 120.541 120.400 0.017 0.000 2.103 16 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 16 K C 2.383 179.003 176.600 0.033 0.000 1.052 16 K CA 1.691 57.991 56.287 0.022 0.000 0.945 16 K CB -1.078 31.432 32.500 0.017 0.000 0.722 16 K HN 0.845 nan 8.250 nan 0.000 0.443 17 R N 0.763 121.283 120.500 0.034 0.000 2.057 17 R HA -0.062 4.277 4.340 -0.001 0.000 0.229 17 R C 2.782 179.128 176.300 0.077 0.000 1.136 17 R CA 1.643 57.775 56.100 0.053 0.000 0.952 17 R CB -0.905 29.419 30.300 0.041 0.000 0.848 17 R HN 0.450 nan 8.270 nan 0.000 0.430 18 S N 1.489 117.215 115.700 0.043 0.000 2.359 18 S HA -0.300 4.170 4.470 -0.001 0.000 0.223 18 S C 2.183 176.836 174.600 0.087 0.000 1.039 18 S CA 1.604 59.828 58.200 0.040 0.000 1.042 18 S CB -0.489 62.714 63.200 0.005 0.000 0.915 18 S HN 0.478 nan 8.310 nan 0.000 0.439 19 Q N 1.134 120.971 119.800 0.061 0.000 2.084 19 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 19 Q C 2.343 178.386 176.000 0.071 0.000 0.978 19 Q CA 1.685 57.524 55.803 0.059 0.000 0.844 19 Q CB -0.414 28.345 28.738 0.036 0.000 0.898 19 Q HN 0.818 nan 8.270 nan 0.000 0.426 20 N N 0.035 118.777 118.700 0.071 0.000 2.069 20 N HA -0.252 4.488 4.740 -0.001 0.000 0.191 20 N C 1.576 177.130 175.510 0.074 0.000 1.031 20 N CA 1.375 54.460 53.050 0.058 0.000 0.852 20 N CB -0.336 38.181 38.487 0.051 0.000 1.018 20 N HN 0.309 nan 8.380 nan 0.000 0.423 21 Y N 0.506 120.806 120.300 -0.000 0.000 2.097 21 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 21 Y C 2.378 178.278 175.900 -0.000 0.000 1.152 21 Y CA 2.235 60.335 58.100 -0.000 0.000 1.136 21 Y CB -0.736 37.724 38.460 -0.000 0.000 0.975 21 Y HN 0.217 nan 8.280 nan 0.000 0.498 22 A N 0.374 123.340 122.820 0.244 0.000 1.940 22 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 22 A C 2.380 179.986 177.584 0.037 0.000 1.176 22 A CA 1.948 54.070 52.037 0.142 0.000 0.631 22 A CB -1.540 17.530 19.000 0.117 0.000 0.814 22 A HN 0.643 nan 8.150 nan 0.000 0.446 23 A N -0.243 122.590 122.820 0.021 0.000 1.908 23 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 23 A C 2.103 179.665 177.584 -0.037 0.000 1.181 23 A CA 1.575 53.609 52.037 -0.004 0.000 0.627 23 A CB -0.571 18.429 19.000 0.000 0.000 0.818 23 A HN 0.489 nan 8.150 nan 0.000 0.445 24 L N -1.183 119.992 121.223 -0.080 0.000 2.313 24 L HA 0.017 4.356 4.340 -0.001 0.000 0.214 24 L C 1.170 177.955 176.870 -0.143 0.000 1.119 24 L CA -0.004 54.763 54.840 -0.121 0.000 0.809 24 L CB -0.308 41.646 42.059 -0.176 0.000 0.933 24 L HN 0.184 nan 8.230 nan 0.000 0.449 25 R N 2.697 123.111 120.500 -0.143 0.000 2.399 25 R HA 0.181 4.520 4.340 -0.001 0.000 0.324 25 R C 0.224 176.497 176.300 -0.045 0.000 1.030 25 R CA 0.209 56.248 56.100 -0.101 0.000 0.984 25 R CB -0.176 30.115 30.300 -0.014 0.000 0.961 25 R HN 0.065 nan 8.270 nan 0.000 0.433 26 K N 0.000 120.374 120.400 -0.043 0.000 0.000 26 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 26 K CA 0.000 56.273 56.287 -0.024 0.000 0.000 26 K CB 0.000 32.484 32.500 -0.026 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000