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 1sgi_1_A 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 2.181 110.988 108.800 0.012 0.000 2.199 2 G HA2 -0.175 3.785 3.960 0.000 0.000 0.254 2 G HA3 -0.175 3.785 3.960 0.000 0.000 0.254 2 G C -0.278 174.633 174.900 0.019 0.000 0.982 2 G CA 0.519 45.626 45.100 0.012 0.000 0.632 2 G HN 1.434 nan 8.290 nan 0.000 0.529 3 L N 1.515 122.754 121.223 0.027 0.000 2.277 3 L HA 0.490 4.830 4.340 0.000 0.000 0.284 3 L C 0.818 177.721 176.870 0.055 0.000 1.028 3 L CA -0.896 53.967 54.840 0.039 0.000 0.835 3 L CB 1.154 43.232 42.059 0.032 0.000 1.215 3 L HN 0.079 nan 8.230 nan 0.000 0.425 4 R N 3.744 124.296 120.500 0.086 0.000 2.401 4 R HA 0.105 4.446 4.340 0.000 0.000 0.299 4 R C -1.561 174.810 176.300 0.118 0.000 1.064 4 R CA -1.479 54.698 56.100 0.129 0.000 1.000 4 R CB 0.581 31.016 30.300 0.224 0.000 0.973 4 R HN 0.307 nan 8.270 nan 0.000 0.438 5 P HA -0.171 nan 4.420 nan 0.000 0.216 5 P C 0.614 177.902 177.300 -0.020 0.000 1.153 5 P CA 1.071 64.186 63.100 0.026 0.000 0.858 5 P CB 0.242 31.953 31.700 0.017 0.000 0.789 6 L N -3.588 117.609 121.223 -0.043 0.000 2.591 6 L HA 0.140 4.480 4.340 0.000 0.000 0.228 6 L C 1.142 177.625 176.870 -0.644 0.000 1.133 6 L CA 1.190 55.851 54.840 -0.299 0.000 0.880 6 L CB -0.924 40.926 42.059 -0.347 0.000 1.033 6 L HN -0.074 nan 8.230 nan 0.000 0.450 7 F N -1.678 118.272 119.950 -0.000 0.000 1.948 7 F HA 0.143 4.670 4.527 -0.000 0.000 0.221 7 F C 2.074 177.874 175.800 -0.000 0.000 1.234 7 F CA -0.299 57.701 58.000 -0.000 0.000 1.301 7 F CB -0.330 38.670 39.000 -0.000 0.000 1.848 7 F HN -0.270 nan 8.300 nan 0.000 0.260 8 E N 1.024 121.360 120.200 0.227 0.000 2.086 8 E HA -0.239 4.112 4.350 0.000 0.000 0.200 8 E C 1.790 178.430 176.600 0.066 0.000 1.012 8 E CA 1.743 58.211 56.400 0.114 0.000 0.812 8 E CB -0.283 29.468 29.700 0.085 0.000 0.743 8 E HN 0.073 nan 8.360 nan 0.000 0.453 9 K N 0.333 120.765 120.400 0.053 0.000 2.152 9 K HA -0.069 4.251 4.320 0.000 0.000 0.206 9 K C 1.113 177.715 176.600 0.003 0.000 1.048 9 K CA 1.188 57.488 56.287 0.021 0.000 0.933 9 K CB 0.088 32.595 32.500 0.013 0.000 0.721 9 K HN -0.019 nan 8.250 nan 0.000 0.447 10 K N -0.186 120.208 120.400 -0.011 0.000 2.440 10 K HA 0.192 4.512 4.320 0.000 0.000 0.206 10 K C -0.518 176.075 176.600 -0.012 0.000 1.025 10 K CA 0.047 56.315 56.287 -0.032 0.000 1.135 10 K CB 0.652 33.101 32.500 -0.086 0.000 0.856 10 K HN -0.074 nan 8.250 nan 0.000 0.502 11 S N 1.079 116.789 115.700 0.018 0.000 3.549 11 S HA -0.168 4.302 4.470 0.000 0.000 0.366 11 S C -0.306 174.319 174.600 0.042 0.000 1.012 11 S CA 0.593 58.812 58.200 0.031 0.000 1.141 11 S CB -1.214 61.997 63.200 0.017 0.000 0.910 11 S HN 0.339 nan 8.310 nan 0.000 0.471 12 L N 0.460 121.725 121.223 0.071 0.000 2.362 12 L HA 0.521 4.861 4.340 0.000 0.000 0.275 12 L C 0.766 177.808 176.870 0.286 0.000 0.998 12 L CA -0.729 54.175 54.840 0.107 0.000 0.820 12 L CB 1.632 43.681 42.059 -0.017 0.000 1.270 12 L HN 0.208 nan 8.230 nan 0.000 0.415 13 E N 1.037 121.376 120.200 0.232 0.000 3.552 13 E HA 0.335 4.685 4.350 0.000 0.000 0.264 13 E C 0.802 177.545 176.600 0.239 0.000 1.170 13 E CA -0.250 56.269 56.400 0.199 0.000 1.313 13 E CB 0.375 30.125 29.700 0.084 0.000 1.522 13 E HN 0.702 nan 8.360 nan 0.000 0.653 14 G N -0.333 108.465 108.800 -0.003 0.000 2.470 14 G HA2 0.079 4.039 3.960 0.000 0.000 0.173 14 G HA3 0.079 4.039 3.960 0.000 0.000 0.173 14 G C 0.376 175.275 174.900 -0.003 0.000 1.515 14 G CA 1.550 46.648 45.100 -0.003 0.000 0.889 14 G HN 0.611 nan 8.290 nan 0.000 0.467 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535