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 1y2a_1_P DATA FIRST_RESID 1 DATA SEQUENCE GKISKHWTGI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 K N 0.344 120.741 120.400 -0.005 0.000 2.435 2 K HA 0.734 5.054 4.320 0.000 0.000 0.251 2 K C -1.245 175.346 176.600 -0.015 0.000 0.954 2 K CA -0.711 55.569 56.287 -0.012 0.000 0.820 2 K CB 2.819 35.311 32.500 -0.013 0.000 1.292 2 K HN 0.561 nan 8.250 nan 0.000 0.436 3 I N -1.641 118.913 120.570 -0.028 0.000 2.644 3 I HA 0.435 4.605 4.170 0.000 0.000 0.291 3 I C -0.557 175.511 176.117 -0.081 0.000 1.180 3 I CA -0.695 60.582 61.300 -0.040 0.000 1.040 3 I CB 2.248 40.234 38.000 -0.023 0.000 1.255 3 I HN 0.564 nan 8.210 nan 0.000 0.422 4 S N 4.105 119.729 115.700 -0.126 0.000 2.651 4 S HA 0.609 5.079 4.470 0.000 0.000 0.291 4 S C -0.577 173.785 174.600 -0.396 0.000 1.141 4 S CA -0.839 57.234 58.200 -0.211 0.000 1.027 4 S CB 2.171 65.266 63.200 -0.175 0.000 1.043 4 S HN 0.856 nan 8.310 nan 0.000 0.530 5 K N 0.647 120.770 120.400 -0.462 0.000 2.203 5 K HA 0.511 4.831 4.320 0.000 0.000 0.251 5 K C -1.748 174.438 176.600 -0.691 0.000 0.944 5 K CA -0.624 55.265 56.287 -0.663 0.000 0.829 5 K CB 0.679 32.790 32.500 -0.648 0.000 1.125 5 K HN 1.058 nan 8.250 nan 0.000 0.430 6 H N 1.313 120.125 119.070 -0.430 0.000 3.267 6 H HA 0.352 4.908 4.556 -0.000 0.000 0.319 6 H C -1.306 174.096 175.328 0.123 0.000 1.191 6 H CA -1.327 54.600 56.048 -0.201 0.000 1.562 6 H CB -0.649 29.096 29.762 -0.029 0.000 2.076 6 H HN 0.865 nan 8.280 nan 0.000 0.429 7 W N 0.647 122.029 121.300 0.137 0.000 3.029 7 W HA 0.584 5.244 4.660 0.000 0.000 0.381 7 W C -0.658 175.887 176.519 0.045 0.000 1.931 7 W CA -0.064 57.325 57.345 0.073 0.000 1.583 7 W CB -0.768 28.733 29.460 0.069 0.000 1.333 7 W HN 0.685 nan 8.180 nan 0.000 0.648 8 T N 0.839 115.706 114.554 0.521 0.000 0.544 8 T HA 0.249 4.599 4.350 0.000 0.000 0.774 8 T C 0.312 175.094 174.700 0.137 0.000 0.992 8 T CA 2.674 64.945 62.100 0.285 0.000 4.075 8 T CB -1.803 67.181 68.868 0.193 0.000 2.302 8 T HN 2.488 nan 8.240 nan 0.000 0.398 9 G N 0.059 108.910 108.800 0.086 0.000 2.897 9 G HA2 0.381 4.341 3.960 0.000 0.000 0.392 9 G HA3 0.381 4.341 3.960 0.000 0.000 0.392 9 G C -0.927 174.000 174.900 0.044 0.000 1.263 9 G CA -0.431 44.700 45.100 0.053 0.000 1.185 9 G HN 0.826 nan 8.290 nan 0.000 0.573 10 I N 0.000 120.589 120.570 0.032 0.000 2.984 10 I HA 0.000 4.170 4.170 0.000 0.000 0.288 10 I CA 0.000 61.316 61.300 0.026 0.000 1.566 10 I CB 0.000 38.016 38.000 0.027 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494