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 1lbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVPIFTYGEL QRMQEKERNK GQ 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 F HA 0.000 4.344 4.527 -0.305 0.000 0.279 1 F C 0.000 175.693 175.800 -0.179 0.000 0.967 1 F CA 0.000 57.793 58.000 -0.345 0.000 1.383 1 F CB 0.000 38.507 39.000 -0.821 0.000 1.145 2 V N 3.114 123.130 119.914 0.169 0.000 2.432 2 V HA 0.162 4.340 4.120 0.097 0.000 0.271 2 V C -1.449 174.795 176.094 0.250 0.000 1.046 2 V CA -1.715 60.675 62.300 0.151 0.000 0.945 2 V CB 1.279 33.151 31.823 0.082 0.000 0.992 2 V HN 0.222 8.493 8.190 0.136 0.000 0.471 3 P HA 0.222 4.838 4.420 0.192 -0.081 0.225 3 P C 0.278 177.612 177.300 0.057 0.000 1.768 3 P CA -0.570 62.645 63.100 0.192 0.000 0.943 3 P CB -2.004 29.831 31.700 0.224 0.000 1.936 4 I N 0.431 121.001 120.570 -0.001 0.000 2.091 4 I HA -0.450 3.772 4.170 0.087 0.000 0.240 4 I C 0.134 176.335 176.117 0.139 0.000 1.046 4 I CA 2.788 64.110 61.300 0.036 0.000 1.306 4 I CB -0.828 37.186 38.000 0.023 0.000 1.018 4 I HN 0.181 8.323 8.210 0.008 0.073 0.404 5 F N -6.541 113.431 119.950 0.038 0.000 2.790 5 F HA 0.403 4.943 4.527 0.023 0.000 0.371 5 F C -1.481 174.322 175.800 0.004 0.000 1.293 5 F CA -2.277 55.733 58.000 0.015 0.000 1.205 5 F CB -0.205 38.794 39.000 -0.002 0.000 1.047 5 F HN -0.545 7.420 8.300 -0.559 0.000 0.510 6 T N 0.383 114.902 114.554 -0.058 0.000 1.058 6 T HA -0.426 3.921 4.350 -0.004 0.000 0.720 6 T C -0.211 174.305 174.700 -0.306 0.000 0.979 6 T CA 0.111 62.160 62.100 -0.085 0.000 3.809 6 T CB -0.122 68.740 68.868 -0.010 0.000 2.164 6 T HN -0.043 8.031 8.240 -0.025 0.151 0.397 7 Y N 7.314 127.356 120.300 -0.430 0.000 2.193 7 Y HA -0.404 3.775 4.550 -0.619 0.000 0.285 7 Y C 0.936 176.509 175.900 -0.545 0.000 1.166 7 Y CA 3.896 61.610 58.100 -0.644 0.000 1.181 7 Y CB -0.237 37.518 38.460 -1.175 0.000 0.976 7 Y HN 0.376 8.613 8.280 -0.072 0.000 0.520 8 G N -2.995 105.468 108.800 -0.562 0.000 2.505 8 G HA2 -0.422 3.256 3.960 -0.470 0.000 0.220 8 G HA3 -0.422 3.393 3.960 -0.242 0.000 0.220 8 G C 1.344 176.024 174.900 -0.367 0.000 1.145 8 G CA 2.145 46.992 45.100 -0.421 0.000 0.761 8 G HN 0.410 8.467 8.290 -0.369 0.012 0.571 9 E N 1.359 121.389 120.200 -0.282 0.000 2.072 9 E HA -0.318 3.999 4.350 -0.055 0.000 0.191 9 E C 2.340 178.870 176.600 -0.116 0.000 0.985 9 E CA 2.732 59.075 56.400 -0.095 0.000 0.801 9 E CB -0.284 29.503 29.700 0.145 0.000 0.750 9 E HN -0.126 7.920 8.360 -0.303 0.132 0.452 10 L N 0.210 121.164 121.223 -0.449 0.000 2.012 10 L HA -0.392 3.969 4.340 0.034 0.000 0.210 10 L C 1.701 178.350 176.870 -0.368 0.000 1.073 10 L CA 3.054 57.663 54.840 -0.384 0.000 0.748 10 L CB -0.406 41.248 42.059 -0.676 0.000 0.891 10 L HN -0.869 6.837 8.230 -0.741 0.079 0.431 11 Q N -1.607 117.797 119.800 -0.660 0.000 2.061 11 Q HA -0.391 3.713 4.340 -0.394 0.000 0.204 11 Q C 2.418 178.271 176.000 -0.245 0.000 0.984 11 Q CA 3.167 58.670 55.803 -0.500 0.000 0.846 11 Q CB -0.446 27.892 28.738 -0.666 0.000 0.902 11 Q HN 0.392 8.072 8.270 -0.984 0.000 0.421 12 R N -0.440 119.936 120.500 -0.207 0.000 2.080 12 R HA -0.392 3.891 4.340 -0.094 0.000 0.236 12 R C 2.220 178.481 176.300 -0.064 0.000 1.137 12 R CA 3.522 59.558 56.100 -0.106 0.000 0.943 12 R CB -0.199 30.053 30.300 -0.079 0.000 0.846 12 R HN 0.096 8.092 8.270 -0.269 0.112 0.431 13 M N -0.236 119.339 119.600 -0.040 0.000 2.065 13 M HA -0.414 4.064 4.480 -0.003 0.000 0.259 13 M C 1.605 177.894 176.300 -0.018 0.000 1.069 13 M CA 2.466 57.763 55.300 -0.004 0.000 1.110 13 M CB -0.797 31.837 32.600 0.057 0.000 1.328 13 M HN 0.168 8.324 8.290 -0.045 0.107 0.405 14 Q N 0.123 119.901 119.800 -0.036 0.000 2.062 14 Q HA -0.436 4.054 4.340 -0.011 -0.157 0.209 14 Q C 2.354 178.337 176.000 -0.028 0.000 0.996 14 Q CA 3.495 59.279 55.803 -0.031 0.000 0.859 14 Q CB -0.218 28.490 28.738 -0.050 0.000 0.920 14 Q HN 0.419 8.652 8.270 -0.061 0.000 0.415 15 E N -0.357 119.817 120.200 -0.043 0.000 2.085 15 E HA -0.418 3.917 4.350 -0.024 0.000 0.194 15 E C 2.598 179.185 176.600 -0.022 0.000 0.994 15 E CA 3.275 59.656 56.400 -0.033 0.000 0.801 15 E CB -0.171 29.503 29.700 -0.044 0.000 0.743 15 E HN 0.240 8.450 8.360 -0.067 0.110 0.453 16 K N -1.653 118.734 120.400 -0.023 0.000 2.057 16 K HA -0.278 4.033 4.320 -0.015 0.000 0.206 16 K C 2.565 179.158 176.600 -0.011 0.000 1.050 16 K CA 2.986 59.263 56.287 -0.016 0.000 0.935 16 K CB -0.345 32.145 32.500 -0.015 0.000 0.715 16 K HN 0.133 8.186 8.250 -0.029 0.179 0.439 17 E N -0.264 119.931 120.200 -0.009 0.000 2.058 17 E HA -0.443 3.904 4.350 -0.005 0.000 0.194 17 E C 2.483 179.081 176.600 -0.004 0.000 0.997 17 E CA 3.679 60.076 56.400 -0.005 0.000 0.801 17 E CB -0.239 29.460 29.700 -0.002 0.000 0.746 17 E HN 0.340 8.693 8.360 -0.011 0.000 0.450 18 R N -1.599 118.897 120.500 -0.005 0.000 2.083 18 R HA -0.386 3.953 4.340 -0.001 0.000 0.237 18 R C 2.153 178.451 176.300 -0.004 0.000 1.137 18 R CA 3.590 59.688 56.100 -0.004 0.000 0.951 18 R CB -0.323 29.974 30.300 -0.004 0.000 0.851 18 R HN 0.370 8.636 8.270 -0.008 0.000 0.434 19 N N -1.180 117.516 118.700 -0.006 0.000 2.094 19 N HA -0.281 4.456 4.740 -0.005 0.000 0.191 19 N C 1.796 177.303 175.510 -0.005 0.000 1.023 19 N CA 2.824 55.871 53.050 -0.006 0.000 0.857 19 N CB -0.017 38.465 38.487 -0.008 0.000 1.013 19 N HN 0.222 8.419 8.380 -0.009 0.178 0.426 20 K N -1.242 119.155 120.400 -0.005 0.000 2.025 20 K HA -0.205 4.112 4.320 -0.004 0.000 0.207 20 K C 2.077 178.675 176.600 -0.003 0.000 1.049 20 K CA 2.431 58.715 56.287 -0.004 0.000 0.933 20 K CB 0.137 32.635 32.500 -0.005 0.000 0.714 20 K HN 0.017 8.264 8.250 -0.006 0.000 0.438 21 G N -0.455 108.344 108.800 -0.002 0.000 2.433 21 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 21 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 21 G C 0.331 175.231 174.900 -0.000 0.000 1.186 21 G CA 0.551 45.650 45.100 -0.001 0.000 0.779 21 G HN -0.001 8.180 8.290 -0.003 0.108 0.543 22 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 22 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 22 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 22 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 22 Q HN 0.000 8.161 8.270 -0.001 0.108 0.481