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 1ypl_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.014 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 1.341 110.150 108.800 0.016 0.000 2.168 2 G HA2 -0.195 3.767 3.960 0.004 0.000 0.263 2 G HA3 -0.195 3.767 3.960 0.004 0.000 0.263 2 G C -0.314 174.600 174.900 0.024 0.000 0.977 2 G CA 0.690 45.800 45.100 0.016 0.000 0.659 2 G HN 1.362 nan 8.290 nan 0.000 0.533 3 L N 0.836 122.076 121.223 0.028 0.000 2.280 3 L HA 0.510 4.852 4.340 0.004 0.000 0.287 3 L C 0.807 177.708 176.870 0.053 0.000 1.023 3 L CA -0.897 53.966 54.840 0.039 0.000 0.819 3 L CB 1.264 43.341 42.059 0.030 0.000 1.212 3 L HN 0.074 nan 8.230 nan 0.000 0.420 4 R N 3.949 124.499 120.500 0.084 0.000 2.298 4 R HA 0.193 4.536 4.340 0.004 0.000 0.310 4 R C -1.635 174.719 176.300 0.090 0.000 1.068 4 R CA -1.631 54.538 56.100 0.116 0.000 0.957 4 R CB 0.840 31.269 30.300 0.216 0.000 1.003 4 R HN 0.309 nan 8.270 nan 0.000 0.454 5 P HA -0.189 nan 4.420 nan 0.000 0.216 5 P C 0.627 177.897 177.300 -0.051 0.000 1.153 5 P CA 1.423 64.525 63.100 0.003 0.000 0.858 5 P CB 0.221 31.919 31.700 -0.002 0.000 0.789 6 L N -4.195 116.972 121.223 -0.094 0.000 2.592 6 L HA 0.145 4.487 4.340 0.004 0.000 0.227 6 L C 1.190 177.627 176.870 -0.721 0.000 1.127 6 L CA 0.301 54.916 54.840 -0.375 0.000 0.884 6 L CB -0.166 41.614 42.059 -0.466 0.000 1.065 6 L HN -0.034 nan 8.230 nan 0.000 0.457 7 F N -0.994 118.956 119.950 -0.000 0.000 2.009 7 F HA 0.118 4.645 4.527 -0.000 0.000 0.228 7 F C 2.096 177.896 175.800 -0.000 0.000 1.168 7 F CA -0.309 57.691 58.000 -0.000 0.000 1.286 7 F CB -0.094 38.906 39.000 -0.000 0.000 1.725 7 F HN -0.300 nan 8.300 nan 0.000 0.418 8 E N 1.206 121.527 120.200 0.202 0.000 2.097 8 E HA -0.172 4.181 4.350 0.004 0.000 0.196 8 E C 1.698 178.333 176.600 0.058 0.000 1.000 8 E CA 1.488 57.951 56.400 0.104 0.000 0.804 8 E CB -0.213 29.535 29.700 0.079 0.000 0.740 8 E HN 0.240 nan 8.360 nan 0.000 0.454 9 K N 0.269 120.696 120.400 0.044 0.000 2.288 9 K HA -0.039 4.284 4.320 0.004 0.000 0.201 9 K C 1.234 177.835 176.600 0.002 0.000 1.048 9 K CA 0.820 57.118 56.287 0.017 0.000 0.956 9 K CB 0.088 32.594 32.500 0.010 0.000 0.746 9 K HN 0.089 nan 8.250 nan 0.000 0.461 10 K N 0.383 120.777 120.400 -0.009 0.000 2.358 10 K HA 0.088 4.410 4.320 0.004 0.000 0.197 10 K C 0.255 176.852 176.600 -0.004 0.000 1.025 10 K CA -0.032 56.240 56.287 -0.024 0.000 1.104 10 K CB 0.741 33.200 32.500 -0.067 0.000 0.855 10 K HN -0.104 nan 8.250 nan 0.000 0.531 11 S N 1.094 116.806 115.700 0.021 0.000 3.682 11 S HA -0.142 4.331 4.470 0.004 0.000 0.354 11 S C -0.185 174.444 174.600 0.048 0.000 1.034 11 S CA 0.211 58.432 58.200 0.035 0.000 1.084 11 S CB -1.345 61.868 63.200 0.021 0.000 0.903 11 S HN 0.270 nan 8.310 nan 0.000 0.470 12 L N 0.888 122.155 121.223 0.073 0.000 2.331 12 L HA 0.643 4.986 4.340 0.004 0.000 0.275 12 L C 0.758 177.789 176.870 0.268 0.000 1.022 12 L CA -0.765 54.148 54.840 0.123 0.000 0.812 12 L CB 1.461 43.545 42.059 0.041 0.000 1.257 12 L HN 0.321 nan 8.230 nan 0.000 0.435 13 E N 0.538 120.875 120.200 0.230 0.000 2.518 13 E HA 0.309 4.661 4.350 0.004 0.000 0.248 13 E C -0.285 176.412 176.600 0.161 0.000 1.028 13 E CA -1.156 55.344 56.400 0.165 0.000 0.922 13 E CB 1.580 31.320 29.700 0.067 0.000 1.299 13 E HN 0.375 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494