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 2jf9_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SPGSREWFKD MLS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.305 174.600 -0.492 0.000 1.055 1 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 1 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 2 P HA 0.380 nan 4.420 nan 0.000 0.265 2 P C 1.235 177.828 177.300 -1.178 0.000 1.193 2 P CA 1.763 63.781 63.100 -1.803 0.000 0.765 2 P CB 0.085 31.058 31.700 -1.212 0.000 0.823 3 G N 1.595 109.560 108.800 -1.392 0.000 2.225 3 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 3 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 3 G C 0.442 175.235 174.900 -0.179 0.000 0.988 3 G CA 0.327 45.035 45.100 -0.654 0.000 0.625 3 G HN 0.840 nan 8.290 nan 0.000 0.527 4 S N -0.287 115.323 115.700 -0.150 0.000 2.600 4 S HA 0.539 5.009 4.470 -0.000 0.000 0.265 4 S C 1.386 176.161 174.600 0.292 0.000 1.325 4 S CA 0.581 58.835 58.200 0.089 0.000 1.002 4 S CB 1.769 65.002 63.200 0.055 0.000 0.921 4 S HN 0.582 nan 8.310 nan 0.000 0.554 5 R N 0.832 121.497 120.500 0.274 0.000 2.083 5 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 5 R C 2.653 179.105 176.300 0.253 0.000 1.137 5 R CA 2.112 58.386 56.100 0.290 0.000 0.951 5 R CB -1.260 29.139 30.300 0.166 0.000 0.851 5 R HN 0.933 nan 8.270 nan 0.000 0.434 6 E N -0.004 120.305 120.200 0.182 0.000 2.077 6 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 6 E C 1.454 178.148 176.600 0.158 0.000 0.989 6 E CA 1.453 57.937 56.400 0.139 0.000 0.800 6 E CB -1.245 28.516 29.700 0.103 0.000 0.746 6 E HN 0.719 nan 8.360 nan 0.000 0.452 7 W N -0.263 121.023 121.300 -0.023 0.000 2.355 7 W HA -0.057 4.603 4.660 0.000 0.000 0.309 7 W C 1.975 178.443 176.519 -0.084 0.000 1.206 7 W CA 1.941 59.226 57.345 -0.100 0.000 1.284 7 W CB -0.308 29.025 29.460 -0.212 0.000 1.145 7 W HN 0.242 nan 8.180 nan 0.000 0.502 8 F N 1.068 121.182 119.950 0.274 0.000 2.095 8 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 8 F C 2.578 178.336 175.800 -0.070 0.000 1.104 8 F CA 2.282 60.331 58.000 0.081 0.000 1.232 8 F CB -1.265 37.839 39.000 0.173 0.000 0.987 8 F HN -0.167 nan 8.300 nan 0.000 0.475 9 K N 0.229 120.731 120.400 0.169 0.000 2.032 9 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 9 K C 1.760 178.343 176.600 -0.029 0.000 1.048 9 K CA 2.076 58.400 56.287 0.062 0.000 0.927 9 K CB -0.241 32.296 32.500 0.062 0.000 0.712 9 K HN 0.081 nan 8.250 nan 0.000 0.441 10 D N 0.025 120.375 120.400 -0.084 0.000 2.117 10 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 10 D C 1.871 178.033 176.300 -0.229 0.000 0.987 10 D CA 1.082 54.995 54.000 -0.146 0.000 0.829 10 D CB -0.005 40.697 40.800 -0.163 0.000 0.961 10 D HN 0.219 nan 8.370 nan 0.000 0.460 11 M N -0.282 119.083 119.600 -0.391 0.000 2.296 11 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 11 M C 2.033 178.209 176.300 -0.206 0.000 1.064 11 M CA 0.765 55.806 55.300 -0.431 0.000 1.109 11 M CB -0.555 31.552 32.600 -0.823 0.000 1.396 11 M HN 0.065 nan 8.290 nan 0.000 0.430 12 L N -0.483 120.671 121.223 -0.116 0.000 2.529 12 L HA 0.025 4.365 4.340 -0.000 0.000 0.223 12 L C 1.179 178.024 176.870 -0.041 0.000 1.113 12 L CA -0.199 54.614 54.840 -0.045 0.000 0.861 12 L CB -0.080 41.983 42.059 0.007 0.000 1.012 12 L HN 0.210 nan 8.230 nan 0.000 0.461 13 S N 0.000 115.669 115.700 -0.052 0.000 0.000 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 13 S CA 0.000 58.176 58.200 -0.040 0.000 0.000 13 S CB 0.000 63.181 63.200 -0.031 0.000 0.000 13 S HN 0.000 nan 8.310 nan 0.000 0.000