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 1oo4_1_B DATA FIRST_RESID 182 DATA SEQUENCE SVDXVPML 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 182 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 182 S C 0.000 174.600 174.600 -0.000 0.000 1.055 182 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 182 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 183 V N 4.912 124.826 119.914 -0.000 0.000 2.149 183 V HA 0.128 4.248 4.120 -0.000 0.000 0.245 183 V C -0.760 175.334 176.094 -0.000 0.000 1.349 183 V CA 0.684 62.984 62.300 -0.000 0.000 1.289 183 V CB -1.059 30.764 31.823 -0.000 0.000 1.401 183 V HN 0.238 8.428 8.190 -0.000 0.000 0.501 187 P HA 0.390 4.810 4.420 -0.000 0.000 0.247 187 P C -0.561 176.739 177.300 -0.000 0.000 1.756 187 P CA -0.171 62.929 63.100 -0.000 0.000 1.117 187 P CB -0.496 31.204 31.700 -0.000 0.000 1.869 188 M N 4.170 123.770 119.600 -0.000 0.000 2.191 188 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 188 M C 0.085 176.385 176.300 -0.000 0.000 1.083 188 M CA 0.814 56.114 55.300 -0.000 0.000 1.154 188 M CB 0.129 32.729 32.600 -0.000 0.000 1.344 188 M HN 0.300 8.521 8.290 -0.000 0.070 0.431 189 L N 0.000 121.223 121.223 -0.000 0.000 2.949 189 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 189 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 189 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 189 L HN 0.000 8.230 8.230 -0.000 0.000 0.502