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 1hai_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.619 110.427 108.800 0.014 0.000 2.168 2 G HA2 -0.199 3.764 3.960 0.004 0.000 0.263 2 G HA3 -0.199 3.764 3.960 0.004 0.000 0.263 2 G C -0.334 174.580 174.900 0.022 0.000 0.977 2 G CA 0.713 45.822 45.100 0.015 0.000 0.659 2 G HN 1.417 nan 8.290 nan 0.000 0.533 3 L N 0.929 122.169 121.223 0.027 0.000 2.277 3 L HA 0.482 4.825 4.340 0.004 0.000 0.284 3 L C 0.867 177.769 176.870 0.052 0.000 1.028 3 L CA -0.899 53.964 54.840 0.037 0.000 0.835 3 L CB 1.169 43.245 42.059 0.029 0.000 1.215 3 L HN 0.078 nan 8.230 nan 0.000 0.425 4 R N 4.049 124.597 120.500 0.081 0.000 2.401 4 R HA 0.130 4.473 4.340 0.004 0.000 0.299 4 R C -1.457 174.901 176.300 0.098 0.000 1.064 4 R CA -1.545 54.626 56.100 0.118 0.000 1.000 4 R CB 0.512 30.942 30.300 0.216 0.000 0.973 4 R HN 0.324 nan 8.270 nan 0.000 0.438 5 P HA -0.178 nan 4.420 nan 0.000 0.217 5 P C 0.573 177.852 177.300 -0.034 0.000 1.148 5 P CA 1.110 64.217 63.100 0.013 0.000 0.828 5 P CB 0.266 31.970 31.700 0.006 0.000 0.783 6 L N -3.930 117.254 121.223 -0.066 0.000 2.693 6 L HA 0.285 4.627 4.340 0.004 0.000 0.235 6 L C 1.302 177.805 176.870 -0.613 0.000 1.127 6 L CA 0.699 55.337 54.840 -0.335 0.000 0.914 6 L CB -0.698 41.076 42.059 -0.475 0.000 1.193 6 L HN -0.135 nan 8.230 nan 0.000 0.502 7 F N -1.529 118.421 119.950 -0.000 0.000 2.017 7 F HA 0.154 4.681 4.527 -0.000 0.000 0.245 7 F C 2.151 177.951 175.800 -0.000 0.000 1.060 7 F CA -0.039 57.962 58.000 -0.000 0.000 1.231 7 F CB 0.044 39.044 39.000 -0.000 0.000 1.527 7 F HN -0.190 nan 8.300 nan 0.000 0.636 8 E N 1.000 121.320 120.200 0.201 0.000 2.047 8 E HA -0.099 4.253 4.350 0.004 0.000 0.191 8 E C 1.877 178.513 176.600 0.060 0.000 0.987 8 E CA 1.190 57.653 56.400 0.106 0.000 0.799 8 E CB -0.102 29.648 29.700 0.082 0.000 0.752 8 E HN 0.035 nan 8.360 nan 0.000 0.449 9 K N 0.467 120.894 120.400 0.045 0.000 2.280 9 K HA -0.098 4.225 4.320 0.004 0.000 0.202 9 K C 1.376 177.979 176.600 0.005 0.000 1.047 9 K CA 0.958 57.256 56.287 0.019 0.000 0.942 9 K CB 0.013 32.518 32.500 0.009 0.000 0.739 9 K HN 0.100 nan 8.250 nan 0.000 0.457 10 K N 0.169 120.569 120.400 -0.001 0.000 2.353 10 K HA 0.056 4.378 4.320 0.004 0.000 0.195 10 K C 0.245 176.847 176.600 0.002 0.000 1.031 10 K CA 0.080 56.356 56.287 -0.017 0.000 1.079 10 K CB 0.593 33.059 32.500 -0.057 0.000 0.857 10 K HN -0.015 nan 8.250 nan 0.000 0.535 11 S N 1.022 116.736 115.700 0.023 0.000 3.783 11 S HA -0.138 4.335 4.470 0.004 0.000 0.360 11 S C -0.344 174.285 174.600 0.048 0.000 1.006 11 S CA 0.156 58.378 58.200 0.036 0.000 1.115 11 S CB -1.491 61.722 63.200 0.022 0.000 0.893 11 S HN 0.242 nan 8.310 nan 0.000 0.475 12 L N 0.906 122.177 121.223 0.081 0.000 2.333 12 L HA 0.702 5.044 4.340 0.004 0.000 0.269 12 L C 0.706 177.714 176.870 0.229 0.000 1.010 12 L CA -0.934 53.978 54.840 0.119 0.000 0.818 12 L CB 1.738 43.833 42.059 0.060 0.000 1.306 12 L HN 0.389 nan 8.230 nan 0.000 0.430 13 E N -0.207 120.119 120.200 0.211 0.000 2.568 13 E HA 0.774 5.126 4.350 0.004 0.000 0.242 13 E C -0.425 176.265 176.600 0.150 0.000 0.945 13 E CA -0.294 56.197 56.400 0.150 0.000 0.918 13 E CB 1.901 31.641 29.700 0.066 0.000 1.386 13 E HN 0.762 nan 8.360 nan 0.000 0.426 14 G N 0.428 109.226 108.800 -0.003 0.000 2.498 14 G HA2 -0.173 3.789 3.960 0.004 0.000 0.651 14 G HA3 -0.173 3.789 3.960 0.004 0.000 0.651 14 G C -0.473 174.426 174.900 -0.001 0.000 1.284 14 G CA -0.290 44.809 45.100 -0.002 0.000 0.950 14 G HN 0.536 nan 8.290 nan 0.000 0.511 15 R N 0.000 120.500 120.500 -0.000 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.001 0.000 0.921 15 R CB 0.000 30.301 30.300 0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535