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 1c5o_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 4.468 4.460 0.013 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 0.937 109.745 108.800 0.014 0.000 2.212 2 G HA2 -0.220 3.747 3.960 0.011 0.000 0.266 2 G HA3 -0.220 3.746 3.960 0.010 0.000 0.266 2 G C -0.968 173.945 174.900 0.022 0.000 0.978 2 G CA 0.365 45.473 45.100 0.014 0.000 0.632 2 G HN 0.194 8.492 8.290 0.014 0.000 0.537 3 L N 0.644 121.884 121.223 0.028 0.000 2.321 3 L HA 0.035 4.402 4.340 0.045 0.000 0.272 3 L C -0.996 175.908 176.870 0.056 0.000 1.050 3 L CA -1.447 53.417 54.840 0.041 0.000 0.893 3 L CB -0.397 41.681 42.059 0.032 0.000 1.272 3 L HN -0.788 7.367 8.230 0.024 0.089 0.435 4 R N 4.048 124.599 120.500 0.085 0.000 2.484 4 R HA -0.105 4.291 4.340 0.094 0.000 0.293 4 R C -1.080 175.287 176.300 0.111 0.000 1.023 4 R CA -0.300 55.874 56.100 0.124 0.000 1.037 4 R CB -1.076 29.360 30.300 0.226 0.000 0.951 4 R HN -0.105 8.458 8.270 0.082 -0.243 0.418 5 P HA -0.235 4.193 4.420 0.013 0.000 0.217 5 P C -0.172 177.107 177.300 -0.035 0.000 1.162 5 P CA 2.450 65.561 63.100 0.018 0.000 0.901 5 P CB 0.001 31.705 31.700 0.007 0.000 0.793 6 L N -8.535 112.640 121.223 -0.080 0.000 2.612 6 L HA -0.040 4.137 4.340 -0.270 0.000 0.230 6 L C -0.683 175.774 176.870 -0.688 0.000 1.140 6 L CA 0.414 55.044 54.840 -0.350 0.000 0.896 6 L CB 0.274 42.084 42.059 -0.416 0.000 1.065 6 L HN -0.435 7.798 8.230 0.004 0.000 0.447 7 F N -3.146 116.804 119.950 -0.000 0.000 1.941 7 F HA -0.096 4.479 4.527 -0.000 -0.048 0.230 7 F C 0.676 176.476 175.800 -0.000 0.000 1.181 7 F CA 1.525 59.525 58.000 -0.000 0.000 1.294 7 F CB 0.988 39.988 39.000 -0.000 0.000 1.748 7 F HN -0.566 7.584 8.300 0.071 0.192 0.419 8 E N 0.319 120.655 120.200 0.227 0.000 2.051 8 E HA -0.331 4.084 4.350 0.108 0.000 0.192 8 E C 2.488 179.129 176.600 0.068 0.000 0.991 8 E CA 3.528 59.997 56.400 0.115 0.000 0.799 8 E CB -0.577 29.174 29.700 0.084 0.000 0.748 8 E HN -0.037 8.493 8.360 0.282 0.000 0.449 9 K N -2.242 118.191 120.400 0.055 0.000 2.519 9 K HA -0.166 4.168 4.320 0.023 0.000 0.196 9 K C 0.868 177.472 176.600 0.007 0.000 1.041 9 K CA 1.708 58.009 56.287 0.023 0.000 0.954 9 K CB -0.365 32.143 32.500 0.014 0.000 0.774 9 K HN -0.489 7.804 8.250 0.072 0.000 0.480 10 K N -3.244 117.158 120.400 0.004 0.000 2.536 10 K HA 0.181 4.493 4.320 -0.014 0.000 0.203 10 K C -1.166 175.437 176.600 0.004 0.000 1.063 10 K CA -1.147 55.130 56.287 -0.017 0.000 1.063 10 K CB 0.149 32.612 32.500 -0.063 0.000 0.843 10 K HN -0.523 7.537 8.250 0.025 0.206 0.521 11 S N -1.054 114.665 115.700 0.031 0.000 3.533 11 S HA -0.403 4.099 4.470 0.054 0.000 0.347 11 S C -0.603 174.034 174.600 0.061 0.000 1.101 11 S CA 1.368 59.594 58.200 0.044 0.000 1.009 11 S CB -1.050 62.165 63.200 0.025 0.000 0.916 11 S HN -0.062 8.078 8.310 0.036 0.192 0.496 12 L N -0.673 120.605 121.223 0.093 0.000 2.331 12 L HA 0.167 4.565 4.340 0.097 0.000 0.275 12 L C -0.923 176.132 176.870 0.308 0.000 1.022 12 L CA -0.671 54.251 54.840 0.136 0.000 0.812 12 L CB 1.496 43.570 42.059 0.025 0.000 1.257 12 L HN 0.162 8.318 8.230 0.095 0.131 0.435 13 E N 0.715 121.069 120.200 0.257 0.000 2.754 13 E HA 0.072 4.509 4.350 0.146 0.000 0.224 13 E C 0.389 177.096 176.600 0.178 0.000 0.851 13 E CA -1.401 55.104 56.400 0.175 0.000 1.047 13 E CB 1.410 31.150 29.700 0.067 0.000 1.584 13 E HN 0.096 8.567 8.360 0.186 0.000 0.429 14 G N -0.460 108.338 108.800 -0.003 0.000 2.728 14 G HA2 -0.424 3.534 3.960 -0.002 0.000 0.686 14 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.686 14 G C -0.667 174.233 174.900 -0.001 0.000 1.337 14 G CA -0.062 45.036 45.100 -0.003 0.000 0.861 14 G HN 0.099 8.387 8.290 -0.004 0.000 0.597 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.341 4.340 0.002 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 8.270 8.270 -0.000 0.000 0.535