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 1ldp_1_Q 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 0.011 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 2 L N -0.273 120.955 121.223 0.008 0.000 2.367 2 L HA 0.801 5.141 4.340 -0.000 0.000 0.275 2 L C 0.298 177.182 176.870 0.023 0.000 1.129 2 L CA -0.485 54.361 54.840 0.009 0.000 0.839 2 L CB 1.536 43.594 42.059 -0.002 0.000 1.133 2 L HN 0.394 nan 8.230 nan 0.000 0.453 3 S N 3.488 119.212 115.700 0.041 0.000 2.601 3 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 3 S C -1.735 172.927 174.600 0.103 0.000 1.305 3 S CA -1.065 57.178 58.200 0.071 0.000 1.022 3 S CB 0.384 63.645 63.200 0.102 0.000 0.940 3 S HN 0.808 nan 8.310 nan 0.000 0.525 4 P HA 0.391 nan 4.420 nan 0.000 0.279 4 P C -1.488 175.958 177.300 0.244 0.000 1.252 4 P CA -0.397 62.772 63.100 0.114 0.000 0.811 4 P CB 0.320 32.041 31.700 0.035 0.000 1.035 5 F N 1.594 121.517 119.950 -0.046 0.000 2.513 5 F HA 0.299 4.826 4.527 0.000 0.000 0.358 5 F C -1.558 174.188 175.800 -0.091 0.000 1.118 5 F CA -1.734 56.238 58.000 -0.046 0.000 1.037 5 F CB 1.043 40.044 39.000 0.003 0.000 1.276 5 F HN 0.231 nan 8.300 nan 0.000 0.446 6 P HA 0.059 nan 4.420 nan 0.000 0.212 6 P C -0.156 176.982 177.300 -0.270 0.000 1.171 6 P CA 0.425 63.317 63.100 -0.347 0.000 0.892 6 P CB 0.091 31.426 31.700 -0.608 0.000 0.769 7 F N 1.829 121.648 119.950 -0.217 0.000 2.355 7 F HA -0.037 4.489 4.527 -0.001 0.000 0.365 7 F C 0.446 176.206 175.800 -0.067 0.000 1.075 7 F CA -0.234 57.666 58.000 -0.168 0.000 0.959 7 F CB -1.851 37.002 39.000 -0.244 0.000 0.913 7 F HN -0.065 nan 8.300 nan 0.000 0.539 8 D N 3.020 123.511 120.400 0.153 0.000 2.425 8 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 8 D C 0.343 176.730 176.300 0.146 0.000 1.147 8 D CA -0.297 53.789 54.000 0.143 0.000 0.879 8 D CB 0.756 41.612 40.800 0.093 0.000 1.179 8 D HN 0.294 nan 8.370 nan 0.000 0.456 9 L N 0.000 121.322 121.223 0.165 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.920 54.840 0.133 0.000 0.813 9 L CB 0.000 42.147 42.059 0.146 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502