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 2a9x_1_1 DATA FIRST_RESID 1 DATA SEQUENCE RVRTRGKRRI RVPP 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 V N -0.237 119.677 119.914 -0.000 0.000 2.610 2 V HA 0.522 4.828 4.120 -0.000 -0.186 0.298 2 V C -0.157 175.937 176.094 -0.000 0.000 1.067 2 V CA -0.664 61.636 62.300 -0.000 0.000 0.894 2 V CB 2.875 34.698 31.823 -0.000 0.000 1.015 2 V HN 0.314 8.504 8.190 -0.000 0.000 0.432 3 R N 8.032 128.532 120.500 -0.000 0.000 2.377 3 R HA -0.166 4.174 4.340 -0.000 0.000 0.207 3 R C -0.597 175.703 176.300 -0.000 0.000 1.075 3 R CA 0.389 56.489 56.100 -0.000 0.000 1.035 3 R CB -0.214 30.086 30.300 -0.000 0.000 0.857 3 R HN 0.152 8.422 8.270 -0.000 0.000 0.475 4 T N -0.058 114.496 114.554 -0.000 0.000 2.910 4 T HA -0.458 3.892 4.350 -0.000 0.000 0.459 4 T C -0.649 174.051 174.700 -0.000 0.000 0.777 4 T CA 1.226 63.326 62.100 -0.000 0.000 2.387 4 T CB -0.767 68.101 68.868 -0.000 0.000 1.610 4 T HN -0.107 8.012 8.240 -0.000 0.121 0.515 5 R N 0.784 121.284 120.500 -0.000 0.000 2.598 5 R HA -0.335 4.005 4.340 -0.000 0.000 0.266 5 R C 0.970 177.270 176.300 -0.000 0.000 0.977 5 R CA 1.262 57.361 56.100 -0.000 0.000 1.097 5 R CB 0.464 30.764 30.300 -0.000 0.000 0.911 5 R HN -0.272 7.998 8.270 -0.000 0.000 0.419 6 G N 1.197 109.997 108.800 -0.000 0.000 2.549 6 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 6 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 6 G C -0.294 174.606 174.900 -0.000 0.000 1.100 6 G CA 1.170 46.270 45.100 -0.000 0.000 0.739 6 G HN 0.167 8.457 8.290 -0.000 0.000 0.577 7 K N -3.150 117.250 120.400 -0.000 0.000 2.770 7 K HA 0.057 4.377 4.320 -0.000 0.000 0.195 7 K C 0.192 176.792 176.600 -0.000 0.000 1.515 7 K CA 0.072 56.359 56.287 -0.000 0.000 1.199 7 K CB 0.898 33.398 32.500 -0.000 0.000 1.681 7 K HN -0.523 7.651 8.250 -0.000 0.076 0.586 8 R N -0.963 119.537 120.500 -0.000 0.000 2.523 8 R HA 0.191 4.531 4.340 -0.000 0.000 0.216 8 R C -1.743 174.557 176.300 -0.000 0.000 1.279 8 R CA -0.484 55.616 56.100 -0.000 0.000 1.015 8 R CB 1.235 31.535 30.300 -0.000 0.000 1.756 8 R HN -0.429 7.841 8.270 -0.000 0.000 0.528 9 R N -1.527 118.973 120.500 -0.000 0.000 2.673 9 R HA 0.197 4.537 4.340 -0.000 0.000 0.281 9 R C -1.814 174.486 176.300 -0.000 0.000 0.991 9 R CA -0.745 55.355 56.100 -0.000 0.000 0.896 9 R CB 2.176 32.476 30.300 -0.000 0.000 1.201 9 R HN 0.118 8.388 8.270 -0.000 0.000 0.457 10 I N 3.475 124.045 120.570 -0.000 0.000 2.542 10 I HA 0.118 4.288 4.170 -0.000 0.000 0.278 10 I C -1.214 174.903 176.117 -0.000 0.000 1.069 10 I CA -1.524 59.776 61.300 -0.000 0.000 1.100 10 I CB 1.066 39.066 38.000 -0.000 0.000 1.204 10 I HN 0.351 8.561 8.210 -0.000 0.000 0.470 11 R N 6.658 127.158 120.500 -0.000 0.000 2.438 11 R HA 0.111 4.584 4.340 -0.000 -0.133 0.287 11 R C -0.273 176.027 176.300 -0.000 0.000 1.077 11 R CA 0.212 56.312 56.100 -0.000 0.000 1.034 11 R CB 0.640 30.940 30.300 -0.000 0.000 0.993 11 R HN 0.217 8.487 8.270 -0.000 0.000 0.459 12 V N 6.054 125.968 119.914 -0.000 0.000 2.558 12 V HA 0.331 4.451 4.120 -0.000 0.000 0.261 12 V C -2.158 173.936 176.094 -0.000 0.000 0.958 12 V CA -1.255 61.045 62.300 -0.000 0.000 0.852 12 V CB 0.823 32.646 31.823 -0.000 0.000 1.067 12 V HN 0.790 8.872 8.190 -0.000 0.107 0.468 13 P HA -0.246 4.174 4.420 -0.000 0.000 0.296 13 P C -2.802 174.498 177.300 -0.000 0.000 0.996 13 P CA 0.743 63.843 63.100 -0.000 0.000 0.946 13 P CB -2.704 28.996 31.700 -0.000 0.000 0.955 14 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 14 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 -0.000 0.000 0.726