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_b 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 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 L N 0.017 121.250 121.223 0.017 0.000 2.440 2 L HA 0.624 4.964 4.340 0.000 0.000 0.262 2 L C 0.882 177.763 176.870 0.018 0.000 1.072 2 L CA -0.404 54.446 54.840 0.015 0.000 0.798 2 L CB 0.804 42.874 42.059 0.018 0.000 1.307 2 L HN 0.675 nan 8.230 nan 0.000 0.475 3 S N 1.404 117.111 115.700 0.011 0.000 2.576 3 S HA 0.362 4.832 4.470 0.000 0.000 0.276 3 S C -2.023 172.598 174.600 0.035 0.000 1.339 3 S CA -0.865 57.341 58.200 0.011 0.000 1.039 3 S CB 0.201 63.395 63.200 -0.010 0.000 0.902 3 S HN 0.501 nan 8.310 nan 0.000 0.516 4 P HA 0.106 nan 4.420 nan 0.000 0.271 4 P C -0.230 177.164 177.300 0.156 0.000 1.244 4 P CA -0.494 62.673 63.100 0.112 0.000 0.793 4 P CB 0.200 31.969 31.700 0.115 0.000 0.984 5 F N 2.748 122.733 119.950 0.057 0.000 2.623 5 F HA 0.059 4.586 4.527 -0.000 0.000 0.383 5 F C -1.425 174.446 175.800 0.117 0.000 1.077 5 F CA -0.697 57.345 58.000 0.070 0.000 1.268 5 F CB -0.129 38.910 39.000 0.064 0.000 1.053 5 F HN 0.242 nan 8.300 nan 0.000 0.571 6 P HA 0.159 nan 4.420 nan 0.000 0.276 6 P C -0.445 177.005 177.300 0.251 0.000 1.252 6 P CA -0.247 62.854 63.100 0.000 0.000 0.802 6 P CB 0.698 32.316 31.700 -0.137 0.000 1.035 7 F N -0.230 119.725 119.950 0.009 0.000 2.472 7 F HA 0.040 4.567 4.527 0.000 0.000 0.312 7 F C 1.344 177.157 175.800 0.021 0.000 1.256 7 F CA -0.602 57.429 58.000 0.051 0.000 1.275 7 F CB 0.340 39.362 39.000 0.036 0.000 1.228 7 F HN 0.169 nan 8.300 nan 0.000 0.567 8 D N 1.343 121.866 120.400 0.205 0.000 2.345 8 D HA 0.230 4.870 4.640 0.000 0.000 0.247 8 D C 0.075 176.434 176.300 0.098 0.000 1.108 8 D CA -0.245 53.822 54.000 0.112 0.000 0.894 8 D CB 1.064 41.906 40.800 0.070 0.000 1.203 8 D HN 0.009 nan 8.370 nan 0.000 0.430 9 L N 0.000 121.258 121.223 0.058 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 0.043 0.000 0.813 9 L CB 0.000 42.071 42.059 0.021 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502