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 3bf6_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 0.013 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 0.846 109.654 108.800 0.014 0.000 2.189 2 G HA2 -0.203 3.757 3.960 0.000 0.000 0.267 2 G HA3 -0.203 3.757 3.960 0.000 0.000 0.267 2 G C -0.294 174.619 174.900 0.022 0.000 0.975 2 G CA 0.706 45.814 45.100 0.014 0.000 0.644 2 G HN 1.367 nan 8.290 nan 0.000 0.537 3 L N 1.091 122.331 121.223 0.029 0.000 2.295 3 L HA 0.463 4.804 4.340 0.000 0.000 0.281 3 L C 0.791 177.694 176.870 0.056 0.000 1.018 3 L CA -0.885 53.979 54.840 0.040 0.000 0.841 3 L CB 1.127 43.205 42.059 0.031 0.000 1.218 3 L HN 0.093 nan 8.230 nan 0.000 0.424 4 R N 3.892 124.446 120.500 0.089 0.000 2.347 4 R HA 0.148 4.488 4.340 0.000 0.000 0.304 4 R C -1.589 174.774 176.300 0.105 0.000 1.072 4 R CA -1.564 54.614 56.100 0.129 0.000 0.980 4 R CB 0.601 31.046 30.300 0.241 0.000 0.986 4 R HN 0.303 nan 8.270 nan 0.000 0.448 5 P HA -0.164 nan 4.420 nan 0.000 0.218 5 P C 0.594 177.869 177.300 -0.040 0.000 1.148 5 P CA 1.308 64.415 63.100 0.012 0.000 0.822 5 P CB 0.234 31.936 31.700 0.004 0.000 0.784 6 L N -4.034 117.141 121.223 -0.080 0.000 2.592 6 L HA 0.156 4.496 4.340 0.000 0.000 0.227 6 L C 1.132 177.603 176.870 -0.665 0.000 1.127 6 L CA 0.343 54.979 54.840 -0.339 0.000 0.884 6 L CB -0.164 41.652 42.059 -0.405 0.000 1.065 6 L HN -0.045 nan 8.230 nan 0.000 0.457 7 F N -0.976 118.974 119.950 -0.000 0.000 1.941 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.230 7 F C 2.130 177.930 175.800 -0.000 0.000 1.181 7 F CA -0.228 57.772 58.000 -0.000 0.000 1.294 7 F CB -0.104 38.896 39.000 -0.000 0.000 1.748 7 F HN -0.290 nan 8.300 nan 0.000 0.419 8 E N 1.005 121.331 120.200 0.209 0.000 2.077 8 E HA -0.147 4.203 4.350 0.000 0.000 0.193 8 E C 1.686 178.324 176.600 0.063 0.000 0.989 8 E CA 1.480 57.945 56.400 0.108 0.000 0.800 8 E CB -0.202 29.547 29.700 0.080 0.000 0.746 8 E HN 0.243 nan 8.360 nan 0.000 0.452 9 K N 0.054 120.484 120.400 0.050 0.000 2.365 9 K HA 0.010 4.330 4.320 0.000 0.000 0.199 9 K C 1.492 178.094 176.600 0.004 0.000 1.045 9 K CA 0.674 56.974 56.287 0.021 0.000 0.962 9 K CB 0.167 32.675 32.500 0.015 0.000 0.759 9 K HN -0.069 nan 8.250 nan 0.000 0.469 10 K N -0.094 120.303 120.400 -0.004 0.000 2.358 10 K HA 0.130 4.451 4.320 0.000 0.000 0.197 10 K C -0.145 176.453 176.600 -0.004 0.000 1.025 10 K CA 0.093 56.364 56.287 -0.027 0.000 1.104 10 K CB 0.651 33.099 32.500 -0.086 0.000 0.855 10 K HN -0.106 nan 8.250 nan 0.000 0.531 11 S N 0.868 116.583 115.700 0.025 0.000 3.641 11 S HA -0.148 4.322 4.470 0.000 0.000 0.346 11 S C -0.317 174.314 174.600 0.051 0.000 1.074 11 S CA 0.460 58.681 58.200 0.037 0.000 1.026 11 S CB -1.222 61.991 63.200 0.021 0.000 0.908 11 S HN 0.287 nan 8.310 nan 0.000 0.479 12 L N 0.870 122.143 121.223 0.084 0.000 2.322 12 L HA 0.519 4.859 4.340 0.000 0.000 0.281 12 L C 0.606 177.628 176.870 0.253 0.000 1.014 12 L CA -0.477 54.440 54.840 0.127 0.000 0.815 12 L CB 1.492 43.584 42.059 0.055 0.000 1.247 12 L HN 0.286 nan 8.230 nan 0.000 0.421 13 E N 3.225 123.533 120.200 0.180 0.000 2.622 13 E HA 0.710 5.060 4.350 0.000 0.000 0.255 13 E C -0.703 175.993 176.600 0.159 0.000 1.313 13 E CA -0.290 56.189 56.400 0.132 0.000 1.011 13 E CB 1.245 30.983 29.700 0.063 0.000 1.173 13 E HN 0.450 nan 8.360 nan 0.000 0.601 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 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