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 3bv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.203 110.012 108.800 0.015 0.000 2.175 2 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.265 2 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.265 2 G C -0.312 174.602 174.900 0.025 0.000 0.979 2 G CA 0.759 45.868 45.100 0.016 0.000 0.663 2 G HN 1.379 nan 8.290 nan 0.000 0.533 3 L N 0.891 122.133 121.223 0.030 0.000 2.295 3 L HA 0.474 4.814 4.340 -0.001 0.000 0.281 3 L C 0.803 177.707 176.870 0.057 0.000 1.018 3 L CA -0.929 53.936 54.840 0.041 0.000 0.841 3 L CB 1.184 43.262 42.059 0.032 0.000 1.218 3 L HN 0.094 nan 8.230 nan 0.000 0.424 4 R N 3.681 124.236 120.500 0.091 0.000 2.389 4 R HA 0.159 4.498 4.340 -0.001 0.000 0.295 4 R C -1.619 174.741 176.300 0.100 0.000 1.075 4 R CA -1.555 54.619 56.100 0.124 0.000 1.005 4 R CB 0.559 30.996 30.300 0.229 0.000 0.987 4 R HN 0.283 nan 8.270 nan 0.000 0.452 5 P HA -0.161 nan 4.420 nan 0.000 0.216 5 P C 0.570 177.844 177.300 -0.043 0.000 1.150 5 P CA 1.369 64.475 63.100 0.011 0.000 0.837 5 P CB 0.234 31.938 31.700 0.006 0.000 0.786 6 L N -4.344 116.831 121.223 -0.079 0.000 2.607 6 L HA 0.159 4.498 4.340 -0.001 0.000 0.228 6 L C 1.135 177.565 176.870 -0.734 0.000 1.123 6 L CA 0.261 54.890 54.840 -0.350 0.000 0.890 6 L CB -0.155 41.667 42.059 -0.395 0.000 1.103 6 L HN -0.046 nan 8.230 nan 0.000 0.468 7 F N -0.600 119.350 119.950 -0.000 0.000 1.996 7 F HA 0.145 4.672 4.527 -0.000 0.000 0.222 7 F C 2.114 177.914 175.800 -0.000 0.000 1.203 7 F CA -0.274 57.726 58.000 -0.000 0.000 1.296 7 F CB -0.285 38.715 39.000 -0.000 0.000 1.782 7 F HN -0.298 nan 8.300 nan 0.000 0.334 8 E N 1.054 121.379 120.200 0.208 0.000 2.097 8 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 8 E C 1.765 178.399 176.600 0.056 0.000 1.000 8 E CA 1.409 57.872 56.400 0.105 0.000 0.804 8 E CB -0.242 29.507 29.700 0.082 0.000 0.740 8 E HN 0.094 nan 8.360 nan 0.000 0.454 9 K N 0.435 120.860 120.400 0.042 0.000 2.360 9 K HA -0.064 4.255 4.320 -0.001 0.000 0.201 9 K C 1.115 177.713 176.600 -0.004 0.000 1.046 9 K CA 0.928 57.224 56.287 0.014 0.000 0.945 9 K CB 0.066 32.570 32.500 0.007 0.000 0.750 9 K HN 0.154 nan 8.250 nan 0.000 0.464 10 K N -0.073 120.318 120.400 -0.016 0.000 2.387 10 K HA 0.142 4.462 4.320 -0.001 0.000 0.203 10 K C -0.209 176.382 176.600 -0.015 0.000 1.030 10 K CA -0.034 56.232 56.287 -0.034 0.000 1.099 10 K CB 0.664 33.113 32.500 -0.085 0.000 0.863 10 K HN -0.145 nan 8.250 nan 0.000 0.529 11 S N 1.002 116.709 115.700 0.012 0.000 3.698 11 S HA -0.138 4.331 4.470 -0.001 0.000 0.338 11 S C -0.496 174.125 174.600 0.036 0.000 1.089 11 S CA 0.438 58.653 58.200 0.026 0.000 0.991 11 S CB -0.889 62.319 63.200 0.013 0.000 0.909 11 S HN 0.154 nan 8.310 nan 0.000 0.485 12 L N 1.015 122.272 121.223 0.056 0.000 2.346 12 L HA 0.647 4.986 4.340 -0.001 0.000 0.274 12 L C 0.706 177.725 176.870 0.248 0.000 1.007 12 L CA -0.071 54.823 54.840 0.090 0.000 0.818 12 L CB 1.382 43.424 42.059 -0.029 0.000 1.284 12 L HN 0.227 nan 8.230 nan 0.000 0.424 13 E N 0.722 121.060 120.200 0.229 0.000 2.950 13 E HA 0.580 4.929 4.350 -0.001 0.000 0.234 13 E C -1.093 175.647 176.600 0.234 0.000 0.936 13 E CA -0.780 55.743 56.400 0.205 0.000 1.114 13 E CB 0.848 30.600 29.700 0.087 0.000 1.555 13 E HN 0.572 nan 8.360 nan 0.000 0.488 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683