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 2o9v_1_B DATA FIRST_RESID 45 DATA SEQUENCE VPPPVPPPPS 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 45 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 45 V C 0.000 176.094 176.094 -0.000 0.000 1.182 45 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 45 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 46 P HA 0.413 4.833 4.420 -0.000 0.000 0.267 46 P C -2.351 174.949 177.300 -0.000 0.000 1.205 46 P CA -0.604 62.496 63.100 -0.000 0.000 0.765 46 P CB -0.046 31.654 31.700 -0.000 0.000 0.828 47 P HA 0.207 4.627 4.420 -0.000 0.000 0.272 47 P C -2.331 174.969 177.300 -0.000 0.000 1.240 47 P CA -1.098 62.002 63.100 -0.000 0.000 0.791 47 P CB -0.617 31.083 31.700 -0.000 0.000 0.978 48 P HA 0.090 4.510 4.420 -0.000 0.000 0.271 48 P C -0.592 176.708 177.300 -0.000 0.000 1.218 48 P CA -0.070 63.030 63.100 -0.000 0.000 0.780 48 P CB 0.417 32.117 31.700 -0.000 0.000 0.901 49 V N 4.748 124.662 119.914 -0.000 0.000 2.461 49 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 49 V C -1.108 174.986 176.094 -0.000 0.000 1.047 49 V CA -1.094 61.206 62.300 -0.000 0.000 0.955 49 V CB 0.306 32.129 31.823 -0.000 0.000 0.988 49 V HN 0.690 8.880 8.190 -0.000 0.000 0.471 50 P HA 0.397 4.817 4.420 -0.000 0.000 0.276 50 P C -2.705 174.595 177.300 -0.000 0.000 1.261 50 P CA -1.462 61.638 63.100 -0.000 0.000 0.800 50 P CB -0.233 31.467 31.700 -0.000 0.000 1.066 51 P HA 0.181 4.601 4.420 -0.000 0.000 0.266 51 P C -2.116 175.184 177.300 -0.000 0.000 1.195 51 P CA -0.485 62.615 63.100 -0.000 0.000 0.768 51 P CB -1.161 30.539 31.700 -0.000 0.000 0.838 52 P HA 0.180 4.600 4.420 -0.000 0.000 0.271 52 P C -2.291 175.009 177.300 -0.000 0.000 1.244 52 P CA -0.889 62.211 63.100 -0.000 0.000 0.793 52 P CB -1.218 30.482 31.700 -0.000 0.000 0.984 53 P HA 0.111 4.531 4.420 -0.000 0.000 0.269 53 P C -1.222 176.078 177.300 -0.000 0.000 1.209 53 P CA 0.087 63.187 63.100 -0.000 0.000 0.776 53 P CB 0.545 32.245 31.700 -0.000 0.000 0.876 54 S N 0.000 115.700 115.700 -0.000 0.000 2.498 54 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 54 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 54 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 54 S HN 0.000 8.310 8.310 -0.000 0.000 0.517