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 1foz_1_A DATA FIRST_RESID 2 DATA SEQUENCE FELDKDF 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 2 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 2 F C 0.000 175.805 175.800 0.009 0.000 0.967 2 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 2 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 3 E N 0.458 120.670 120.200 0.020 0.000 2.305 3 E HA -0.202 4.199 4.350 0.085 0.000 0.242 3 E C -1.523 175.037 176.600 -0.066 0.000 1.143 3 E CA 1.008 57.425 56.400 0.029 0.000 0.716 3 E CB -0.935 28.811 29.700 0.076 0.000 1.255 3 E HN 0.285 8.702 8.360 0.096 0.000 0.391 4 L N -2.520 118.602 121.223 -0.168 0.000 2.202 4 L HA 0.428 4.701 4.340 -0.111 0.000 0.205 4 L C 0.228 177.066 176.870 -0.054 0.000 1.083 4 L CA 2.233 56.988 54.840 -0.141 0.000 0.790 4 L CB 0.536 42.440 42.059 -0.259 0.000 0.942 4 L HN -0.004 8.055 8.230 -0.284 0.000 0.452 5 D N -2.971 117.420 120.400 -0.016 0.000 3.396 5 D HA -0.096 4.554 4.640 0.016 0.000 0.127 5 D C -1.777 174.561 176.300 0.063 0.000 0.908 5 D CA 0.024 54.033 54.000 0.014 0.000 1.954 5 D CB 0.306 41.105 40.800 -0.001 0.000 0.697 5 D HN -0.301 8.056 8.370 -0.021 0.000 0.886 6 K N 1.514 121.986 120.400 0.119 0.000 2.273 6 K HA 0.152 4.716 4.320 0.407 0.000 0.287 6 K C -1.023 175.649 176.600 0.120 0.000 1.089 6 K CA -0.623 55.819 56.287 0.258 0.000 0.909 6 K CB -0.399 32.360 32.500 0.433 0.000 1.123 6 K HN -0.113 8.195 8.250 0.096 0.000 0.473 7 D N 3.398 123.758 120.400 -0.067 0.000 2.277 7 D HA -0.080 4.512 4.640 -0.080 0.000 0.209 7 D C -0.140 176.072 176.300 -0.148 0.000 0.970 7 D CA 0.838 54.728 54.000 -0.184 0.000 0.874 7 D CB 0.444 41.043 40.800 -0.335 0.000 0.982 7 D HN 0.526 8.798 8.370 -0.164 0.000 0.504 8 F N 0.000 120.007 119.950 0.095 0.000 2.286 8 F HA 0.000 4.561 4.527 0.056 0.000 0.279 8 F CA 0.000 58.048 58.000 0.080 0.000 1.383 8 F CB 0.000 39.079 39.000 0.132 0.000 1.145 8 F HN 0.000 8.066 8.300 -0.390 0.000 0.574