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 1ywi_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPPLPP 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 P HA 0.396 4.816 4.420 -0.000 0.000 0.278 6 P C -2.208 175.092 177.300 -0.000 0.000 1.238 6 P CA -0.839 62.261 63.100 -0.000 0.000 0.794 6 P CB -0.033 31.667 31.700 -0.000 0.000 0.955 7 P HA 0.114 4.534 4.420 -0.000 0.000 0.278 7 P C -1.142 176.158 177.300 -0.000 0.000 1.238 7 P CA -0.454 62.646 63.100 -0.000 0.000 0.794 7 P CB 0.661 32.361 31.700 -0.000 0.000 0.955 8 L N 2.680 123.903 121.223 -0.000 0.000 2.417 8 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 8 L C -1.742 175.128 176.870 -0.000 0.000 1.158 8 L CA -1.492 53.348 54.840 -0.000 0.000 0.819 8 L CB -0.249 41.810 42.059 -0.000 0.000 1.112 8 L HN -0.048 8.182 8.230 -0.000 0.000 0.458 9 P HA 0.484 4.904 4.420 -0.000 0.000 0.278 9 P C -2.496 174.804 177.300 -0.000 0.000 1.238 9 P CA -1.040 62.060 63.100 -0.000 0.000 0.794 9 P CB -0.484 31.215 31.700 -0.000 0.000 0.955 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726