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 4thn_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.617 110.425 108.800 0.013 0.000 2.267 2 G HA2 -0.190 3.772 3.960 0.004 0.000 0.257 2 G HA3 -0.190 3.772 3.960 0.004 0.000 0.257 2 G C -0.249 174.663 174.900 0.020 0.000 0.998 2 G CA 0.627 45.734 45.100 0.012 0.000 0.620 2 G HN 1.502 nan 8.290 nan 0.000 0.529 3 L N 1.583 122.823 121.223 0.028 0.000 2.255 3 L HA 0.538 4.880 4.340 0.004 0.000 0.289 3 L C 0.883 177.789 176.870 0.059 0.000 1.046 3 L CA -0.839 54.026 54.840 0.042 0.000 0.816 3 L CB 1.113 43.193 42.059 0.035 0.000 1.197 3 L HN 0.084 nan 8.230 nan 0.000 0.427 4 R N 4.073 124.631 120.500 0.096 0.000 2.347 4 R HA 0.158 4.500 4.340 0.004 0.000 0.304 4 R C -1.512 174.868 176.300 0.132 0.000 1.072 4 R CA -1.566 54.621 56.100 0.146 0.000 0.980 4 R CB 0.543 30.994 30.300 0.251 0.000 0.986 4 R HN 0.338 nan 8.270 nan 0.000 0.448 5 P HA -0.164 nan 4.420 nan 0.000 0.218 5 P C 0.686 177.968 177.300 -0.031 0.000 1.148 5 P CA 1.019 64.135 63.100 0.027 0.000 0.822 5 P CB 0.257 31.967 31.700 0.016 0.000 0.784 6 L N -3.543 117.643 121.223 -0.061 0.000 2.592 6 L HA 0.216 4.558 4.340 0.004 0.000 0.227 6 L C 1.287 177.645 176.870 -0.854 0.000 1.127 6 L CA 0.841 55.454 54.840 -0.379 0.000 0.884 6 L CB -0.982 40.836 42.059 -0.402 0.000 1.065 6 L HN -0.110 nan 8.230 nan 0.000 0.457 7 F N -1.438 118.512 119.950 -0.000 0.000 1.963 7 F HA 0.155 4.682 4.527 -0.000 0.000 0.218 7 F C 2.068 177.868 175.800 -0.000 0.000 1.249 7 F CA -0.374 57.626 58.000 -0.000 0.000 1.294 7 F CB -0.375 38.625 39.000 -0.000 0.000 1.877 7 F HN -0.266 nan 8.300 nan 0.000 0.210 8 E N 1.134 121.476 120.200 0.237 0.000 2.108 8 E HA -0.256 4.096 4.350 0.004 0.000 0.203 8 E C 1.698 178.338 176.600 0.067 0.000 1.022 8 E CA 2.039 58.510 56.400 0.118 0.000 0.823 8 E CB -0.344 29.409 29.700 0.089 0.000 0.744 8 E HN 0.240 nan 8.360 nan 0.000 0.456 9 K N -0.172 120.260 120.400 0.054 0.000 2.362 9 K HA -0.033 4.289 4.320 0.004 0.000 0.200 9 K C 1.315 177.916 176.600 0.002 0.000 1.046 9 K CA 0.844 57.144 56.287 0.022 0.000 0.952 9 K CB 0.139 32.648 32.500 0.015 0.000 0.753 9 K HN -0.057 nan 8.250 nan 0.000 0.466 10 K N -0.647 119.748 120.400 -0.009 0.000 2.387 10 K HA 0.131 4.454 4.320 0.004 0.000 0.203 10 K C -0.090 176.503 176.600 -0.011 0.000 1.030 10 K CA 0.018 56.286 56.287 -0.032 0.000 1.099 10 K CB 0.944 33.391 32.500 -0.088 0.000 0.863 10 K HN -0.105 nan 8.250 nan 0.000 0.529 11 S N 1.082 116.793 115.700 0.018 0.000 3.641 11 S HA -0.139 4.333 4.470 0.004 0.000 0.346 11 S C -0.217 174.410 174.600 0.044 0.000 1.074 11 S CA 0.299 58.519 58.200 0.033 0.000 1.026 11 S CB -1.195 62.017 63.200 0.020 0.000 0.908 11 S HN 0.253 nan 8.310 nan 0.000 0.479 12 L N 1.047 122.309 121.223 0.066 0.000 2.325 12 L HA 0.604 4.946 4.340 0.004 0.000 0.278 12 L C 0.818 177.859 176.870 0.285 0.000 1.023 12 L CA -0.739 54.165 54.840 0.106 0.000 0.811 12 L CB 1.352 43.395 42.059 -0.027 0.000 1.249 12 L HN 0.282 nan 8.230 nan 0.000 0.431 13 E N 0.700 121.041 120.200 0.235 0.000 2.601 13 E HA 0.677 5.030 4.350 0.004 0.000 0.250 13 E C -0.314 176.418 176.600 0.219 0.000 1.099 13 E CA -0.376 56.136 56.400 0.188 0.000 0.968 13 E CB 1.665 31.416 29.700 0.086 0.000 1.290 13 E HN 0.771 nan 8.360 nan 0.000 0.505 14 G N 0.341 109.140 108.800 -0.003 0.000 2.719 14 G HA2 -0.113 3.849 3.960 0.004 0.000 0.686 14 G HA3 -0.113 3.849 3.960 0.004 0.000 0.686 14 G C -0.676 174.224 174.900 -0.001 0.000 1.201 14 G CA -0.049 45.050 45.100 -0.003 0.000 0.768 14 G HN 0.501 nan 8.290 nan 0.000 0.629 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 0.002 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