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 1oyt_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 1.168 109.977 108.800 0.015 0.000 2.168 2 G HA2 -0.199 3.763 3.960 0.004 0.000 0.263 2 G HA3 -0.199 3.763 3.960 0.004 0.000 0.263 2 G C -0.330 174.584 174.900 0.024 0.000 0.977 2 G CA 0.743 45.853 45.100 0.016 0.000 0.659 2 G HN 1.380 nan 8.290 nan 0.000 0.533 3 L N 0.774 122.015 121.223 0.030 0.000 2.294 3 L HA 0.486 4.829 4.340 0.004 0.000 0.283 3 L C 0.777 177.681 176.870 0.056 0.000 1.015 3 L CA -0.930 53.935 54.840 0.041 0.000 0.831 3 L CB 1.275 43.353 42.059 0.032 0.000 1.217 3 L HN 0.081 nan 8.230 nan 0.000 0.420 4 R N 3.725 124.279 120.500 0.090 0.000 2.389 4 R HA 0.172 4.514 4.340 0.004 0.000 0.295 4 R C -1.617 174.743 176.300 0.099 0.000 1.075 4 R CA -1.588 54.587 56.100 0.124 0.000 1.005 4 R CB 0.694 31.132 30.300 0.230 0.000 0.987 4 R HN 0.297 nan 8.270 nan 0.000 0.452 5 P HA -0.174 nan 4.420 nan 0.000 0.216 5 P C 0.657 177.930 177.300 -0.044 0.000 1.150 5 P CA 1.373 64.479 63.100 0.010 0.000 0.843 5 P CB 0.225 31.927 31.700 0.005 0.000 0.787 6 L N -4.131 117.043 121.223 -0.081 0.000 2.592 6 L HA 0.126 4.468 4.340 0.004 0.000 0.227 6 L C 1.172 177.601 176.870 -0.736 0.000 1.127 6 L CA 0.370 54.999 54.840 -0.352 0.000 0.884 6 L CB -0.174 41.645 42.059 -0.399 0.000 1.065 6 L HN -0.025 nan 8.230 nan 0.000 0.457 7 F N -0.908 119.042 119.950 -0.000 0.000 1.948 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.221 7 F C 2.065 177.865 175.800 -0.000 0.000 1.234 7 F CA -0.350 57.650 58.000 -0.000 0.000 1.301 7 F CB -0.141 38.859 39.000 -0.000 0.000 1.848 7 F HN -0.308 nan 8.300 nan 0.000 0.260 8 E N 1.092 121.419 120.200 0.212 0.000 2.097 8 E HA -0.240 4.112 4.350 0.004 0.000 0.196 8 E C 1.761 178.395 176.600 0.057 0.000 1.000 8 E CA 1.577 58.041 56.400 0.107 0.000 0.804 8 E CB -0.270 29.479 29.700 0.083 0.000 0.740 8 E HN 0.222 nan 8.360 nan 0.000 0.454 9 K N 0.843 121.269 120.400 0.043 0.000 2.209 9 K HA -0.152 4.170 4.320 0.004 0.000 0.204 9 K C 1.176 177.775 176.600 -0.001 0.000 1.048 9 K CA 1.400 57.696 56.287 0.015 0.000 0.940 9 K CB 0.078 32.582 32.500 0.007 0.000 0.729 9 K HN 0.125 nan 8.250 nan 0.000 0.451 10 K N -0.769 119.622 120.400 -0.015 0.000 2.455 10 K HA 0.140 4.463 4.320 0.004 0.000 0.206 10 K C -0.012 176.580 176.600 -0.014 0.000 1.027 10 K CA 0.167 56.437 56.287 -0.029 0.000 1.113 10 K CB 0.746 33.207 32.500 -0.066 0.000 0.850 10 K HN -0.033 nan 8.250 nan 0.000 0.503 11 S N 0.522 116.230 115.700 0.013 0.000 3.631 11 S HA -0.123 4.350 4.470 0.004 0.000 0.366 11 S C -0.298 174.325 174.600 0.037 0.000 0.993 11 S CA 0.305 58.522 58.200 0.029 0.000 1.167 11 S CB -1.342 61.869 63.200 0.017 0.000 0.909 11 S HN 0.473 nan 8.310 nan 0.000 0.478 12 L N 0.962 122.220 121.223 0.058 0.000 2.342 12 L HA 0.648 4.990 4.340 0.004 0.000 0.271 12 L C 0.656 177.680 176.870 0.256 0.000 1.008 12 L CA -0.852 54.041 54.840 0.089 0.000 0.818 12 L CB 1.723 43.764 42.059 -0.030 0.000 1.296 12 L HN 0.328 nan 8.230 nan 0.000 0.427 13 E N 1.752 122.099 120.200 0.246 0.000 2.568 13 E HA 0.602 4.954 4.350 0.004 0.000 0.242 13 E C -0.859 175.886 176.600 0.241 0.000 0.945 13 E CA -0.843 55.688 56.400 0.219 0.000 0.918 13 E CB 2.440 32.195 29.700 0.092 0.000 1.386 13 E HN 0.480 nan 8.360 nan 0.000 0.426 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 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