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 1gbq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPPPVPPRRR 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 P HA 0.156 4.576 4.420 -0.000 0.000 0.268 2 P C -2.017 175.283 177.300 -0.000 0.000 1.208 2 P CA -0.959 62.141 63.100 -0.000 0.000 0.777 2 P CB -0.174 31.526 31.700 -0.000 0.000 0.875 3 P HA 0.023 4.443 4.420 -0.000 0.000 0.270 3 P C -2.017 175.283 177.300 -0.000 0.000 1.221 3 P CA -0.777 62.323 63.100 -0.000 0.000 0.788 3 P CB -0.136 31.564 31.700 -0.000 0.000 0.904 4 P HA 0.036 4.456 4.420 -0.000 0.000 0.287 4 P C -0.947 176.353 177.300 -0.000 0.000 1.294 4 P CA -0.372 62.728 63.100 -0.000 0.000 0.776 4 P CB 0.283 31.983 31.700 -0.000 0.000 0.889 5 V N 5.642 125.556 119.914 -0.000 0.000 2.655 5 V HA 0.028 4.148 4.120 -0.000 0.000 0.300 5 V C -0.876 175.217 176.094 -0.000 0.000 1.044 5 V CA -1.526 60.774 62.300 -0.000 0.000 1.095 5 V CB -0.642 31.181 31.823 -0.000 0.000 0.952 5 V HN -0.033 8.157 8.190 -0.000 0.000 0.485 6 P HA 0.191 4.611 4.420 -0.000 0.000 0.270 6 P C -2.166 175.134 177.300 -0.000 0.000 1.223 6 P CA -1.264 61.836 63.100 -0.000 0.000 0.785 6 P CB -0.298 31.402 31.700 -0.000 0.000 0.923 7 P HA 0.127 4.547 4.420 -0.000 0.000 0.280 7 P C -0.659 176.641 177.300 -0.000 0.000 1.300 7 P CA -0.241 62.859 63.100 -0.000 0.000 0.785 7 P CB 0.344 32.044 31.700 -0.000 0.000 0.874 8 R N 4.830 125.330 120.500 -0.000 0.000 4.138 8 R HA 0.136 4.476 4.340 -0.000 0.000 0.206 8 R C -0.901 175.399 176.300 -0.000 0.000 1.667 8 R CA -0.271 55.829 56.100 -0.000 0.000 1.481 8 R CB -0.974 29.326 30.300 -0.000 0.000 1.388 8 R HN 0.353 8.623 8.270 -0.000 0.000 0.776 9 R N 1.941 122.441 120.500 -0.000 0.000 2.745 9 R HA 0.169 4.509 4.340 -0.000 0.000 0.290 9 R C -1.481 174.819 176.300 -0.000 0.000 1.260 9 R CA -0.600 55.500 56.100 -0.000 0.000 1.045 9 R CB 2.189 32.489 30.300 -0.000 0.000 1.257 9 R HN -0.147 8.049 8.270 -0.000 0.074 0.400 10 R N 0.000 120.500 120.500 -0.000 0.000 2.786 10 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 10 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 10 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 10 R HN 0.000 8.270 8.270 -0.000 0.000 0.535