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 3hr5_1_T DATA FIRST_RESID 7 DATA SEQUENCE AQSQRAPDRV L 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 Q N 1.207 121.007 119.800 -0.000 0.000 2.222 8 Q HA 0.570 4.910 4.340 -0.000 0.000 0.252 8 Q C -0.160 175.840 176.000 -0.000 0.000 0.926 8 Q CA -0.293 55.510 55.803 -0.000 0.000 0.899 8 Q CB 1.594 30.332 28.738 -0.000 0.000 1.250 8 Q HN 0.552 8.822 8.270 -0.000 0.000 0.441 9 S N 1.419 117.119 115.700 -0.000 0.000 2.562 9 S HA 0.118 4.588 4.470 -0.000 0.000 0.275 9 S C -0.195 174.405 174.600 -0.000 0.000 1.281 9 S CA -0.877 57.323 58.200 -0.000 0.000 1.045 9 S CB 1.160 64.360 63.200 -0.000 0.000 0.962 9 S HN 0.601 8.911 8.310 -0.000 0.000 0.503 10 Q N 1.237 121.037 119.800 -0.000 0.000 2.239 10 Q HA 0.028 4.368 4.340 -0.000 0.000 0.286 10 Q C 0.170 176.170 176.000 -0.000 0.000 1.102 10 Q CA 0.110 55.913 55.803 -0.000 0.000 0.936 10 Q CB 0.313 29.051 28.738 -0.000 0.000 1.127 10 Q HN 0.496 8.766 8.270 -0.000 0.000 0.380 11 R N 2.054 122.554 120.500 -0.000 0.000 2.546 11 R HA 0.353 4.693 4.340 -0.000 0.000 0.320 11 R C -0.943 175.357 176.300 -0.000 0.000 1.021 11 R CA 0.180 56.280 56.100 -0.000 0.000 1.088 11 R CB 0.947 31.247 30.300 -0.000 0.000 1.278 11 R HN 0.500 8.770 8.270 -0.000 0.000 0.557 12 A N 1.811 124.631 122.820 -0.000 0.000 2.422 12 A HA 0.644 4.964 4.320 -0.000 0.000 0.302 12 A C -2.637 174.947 177.584 -0.000 0.000 1.041 12 A CA -1.560 50.477 52.037 -0.000 0.000 0.708 12 A CB 1.754 20.753 19.000 -0.000 0.000 1.257 12 A HN -0.148 8.002 8.150 -0.000 0.000 0.414 13 P HA 0.056 4.476 4.420 -0.000 0.000 0.268 13 P C -0.166 177.134 177.300 -0.000 0.000 1.208 13 P CA 0.074 63.174 63.100 -0.000 0.000 0.777 13 P CB 0.688 32.388 31.700 -0.000 0.000 0.875 14 D N 2.047 122.447 120.400 -0.000 0.000 2.149 14 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 14 D C 1.895 178.195 176.300 -0.000 0.000 0.990 14 D CA 1.471 55.471 54.000 -0.000 0.000 0.839 14 D CB -0.223 40.578 40.800 -0.000 0.000 0.948 14 D HN 0.578 8.948 8.370 -0.000 0.000 0.460 15 R N 0.649 121.149 120.500 -0.000 0.000 2.159 15 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 15 R C 1.981 178.281 176.300 -0.000 0.000 1.131 15 R CA 0.944 57.044 56.100 -0.000 0.000 0.982 15 R CB -0.571 29.729 30.300 -0.000 0.000 0.868 15 R HN 0.090 8.361 8.270 -0.000 0.000 0.453 16 V N 0.720 120.634 119.914 -0.000 0.000 2.599 16 V HA 0.020 4.140 4.120 -0.000 0.000 0.245 16 V C 1.100 177.194 176.094 -0.000 0.000 1.046 16 V CA 0.711 63.011 62.300 -0.000 0.000 1.065 16 V CB -0.311 31.512 31.823 -0.000 0.000 0.703 16 V HN 0.055 8.245 8.190 -0.000 0.000 0.464 17 L N 0.000 121.223 121.223 -0.000 0.000 0.000 17 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 17 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 17 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 17 L HN 0.000 8.230 8.230 -0.000 0.000 0.000