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_T 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 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 L N -0.018 121.215 121.223 0.017 0.000 2.440 2 L HA 0.627 4.967 4.340 0.000 0.000 0.262 2 L C 0.849 177.730 176.870 0.018 0.000 1.072 2 L CA -0.436 54.413 54.840 0.015 0.000 0.798 2 L CB 0.812 42.882 42.059 0.018 0.000 1.307 2 L HN 0.674 nan 8.230 nan 0.000 0.475 3 S N 1.445 117.151 115.700 0.011 0.000 2.564 3 S HA 0.374 4.844 4.470 0.000 0.000 0.278 3 S C -2.040 172.580 174.600 0.034 0.000 1.333 3 S CA -0.864 57.342 58.200 0.010 0.000 1.048 3 S CB 0.207 63.400 63.200 -0.011 0.000 0.900 3 S HN 0.494 nan 8.310 nan 0.000 0.505 4 P HA 0.102 nan 4.420 nan 0.000 0.271 4 P C -0.221 177.172 177.300 0.154 0.000 1.233 4 P CA -0.481 62.685 63.100 0.110 0.000 0.789 4 P CB 0.201 31.969 31.700 0.113 0.000 0.951 5 F N 3.078 123.062 119.950 0.057 0.000 2.623 5 F HA 0.047 4.574 4.527 0.000 0.000 0.386 5 F C -1.448 174.420 175.800 0.114 0.000 1.068 5 F CA -0.660 57.381 58.000 0.068 0.000 1.265 5 F CB -0.101 38.938 39.000 0.064 0.000 1.026 5 F HN 0.250 nan 8.300 nan 0.000 0.568 6 P HA 0.155 nan 4.420 nan 0.000 0.279 6 P C -0.379 177.081 177.300 0.267 0.000 1.252 6 P CA -0.244 62.864 63.100 0.014 0.000 0.811 6 P CB 0.711 32.333 31.700 -0.129 0.000 1.035 7 F N -0.165 119.798 119.950 0.020 0.000 2.472 7 F HA 0.028 4.555 4.527 0.000 0.000 0.312 7 F C 1.363 177.181 175.800 0.029 0.000 1.256 7 F CA -0.513 57.522 58.000 0.058 0.000 1.275 7 F CB 0.302 39.325 39.000 0.038 0.000 1.228 7 F HN 0.178 nan 8.300 nan 0.000 0.567 8 D N 1.166 121.687 120.400 0.202 0.000 2.302 8 D HA 0.262 4.902 4.640 0.000 0.000 0.248 8 D C 0.029 176.388 176.300 0.099 0.000 1.094 8 D CA -0.285 53.782 54.000 0.112 0.000 0.897 8 D CB 1.192 42.034 40.800 0.069 0.000 1.200 8 D HN 0.007 nan 8.370 nan 0.000 0.429 9 L N 0.000 121.258 121.223 0.059 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.866 54.840 0.044 0.000 0.813 9 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502