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 3e3q_1_O DATA FIRST_RESID 1 DATA SEQUENCE QLSPFPFDL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.006 176.000 0.010 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 L N 0.154 121.386 121.223 0.014 0.000 2.448 2 L HA 0.615 4.955 4.340 0.000 0.000 0.258 2 L C 0.964 177.842 176.870 0.014 0.000 1.104 2 L CA -0.309 54.538 54.840 0.011 0.000 0.800 2 L CB 0.753 42.820 42.059 0.013 0.000 1.241 2 L HN 0.682 nan 8.230 nan 0.000 0.472 3 S N 1.438 117.141 115.700 0.005 0.000 2.576 3 S HA 0.349 4.819 4.470 0.000 0.000 0.276 3 S C -2.058 172.557 174.600 0.025 0.000 1.339 3 S CA -0.869 57.332 58.200 0.003 0.000 1.039 3 S CB 0.189 63.378 63.200 -0.019 0.000 0.902 3 S HN 0.503 nan 8.310 nan 0.000 0.516 4 P HA 0.120 nan 4.420 nan 0.000 0.272 4 P C -0.262 177.123 177.300 0.142 0.000 1.230 4 P CA -0.502 62.660 63.100 0.102 0.000 0.788 4 P CB 0.185 31.950 31.700 0.107 0.000 0.949 5 F N 3.368 123.350 119.950 0.054 0.000 2.604 5 F HA 0.020 4.547 4.527 0.000 0.000 0.393 5 F C -1.352 174.516 175.800 0.113 0.000 1.043 5 F CA -0.635 57.405 58.000 0.068 0.000 1.227 5 F CB -0.089 38.951 39.000 0.066 0.000 1.016 5 F HN 0.255 nan 8.300 nan 0.000 0.556 6 P HA 0.132 nan 4.420 nan 0.000 0.276 6 P C -0.420 177.059 177.300 0.299 0.000 1.252 6 P CA -0.217 62.891 63.100 0.013 0.000 0.802 6 P CB 0.677 32.295 31.700 -0.138 0.000 1.035 7 F N -0.222 119.752 119.950 0.040 0.000 2.426 7 F HA 0.047 4.574 4.527 0.000 0.000 0.309 7 F C 1.348 177.178 175.800 0.050 0.000 1.246 7 F CA -0.697 57.349 58.000 0.077 0.000 1.229 7 F CB 0.364 39.393 39.000 0.048 0.000 1.255 7 F HN 0.177 nan 8.300 nan 0.000 0.558 8 D N 1.392 121.931 120.400 0.231 0.000 2.345 8 D HA 0.222 4.862 4.640 0.000 0.000 0.247 8 D C 0.065 176.431 176.300 0.111 0.000 1.108 8 D CA -0.211 53.869 54.000 0.133 0.000 0.894 8 D CB 1.012 41.862 40.800 0.082 0.000 1.203 8 D HN 0.014 nan 8.370 nan 0.000 0.430 9 L N 0.000 121.265 121.223 0.070 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.870 54.840 0.050 0.000 0.813 9 L CB 0.000 42.075 42.059 0.027 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502