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 1rb8_1_J DATA FIRST_RESID 9 DATA SEQUENCE ARPGRPQPLR GTKXXXKGAR LWYVGGQQF 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.585 177.584 0.002 0.000 1.274 9 A CA 0.000 52.038 52.037 0.002 0.000 0.836 9 A CB 0.000 19.001 19.000 0.002 0.000 0.831 10 R N 2.932 123.433 120.500 0.002 0.000 2.437 10 R HA 0.758 5.098 4.340 0.000 0.000 0.310 10 R C -1.540 174.762 176.300 0.002 0.000 0.955 10 R CA -1.623 54.479 56.100 0.002 0.000 0.851 10 R CB 0.539 30.840 30.300 0.002 0.000 1.161 10 R HN 0.549 nan 8.270 nan 0.000 0.446 11 P HA -0.033 nan 4.420 nan 0.000 0.212 11 P C -0.143 177.157 177.300 0.002 0.000 1.178 11 P CA 1.129 64.230 63.100 0.002 0.000 0.915 11 P CB -0.406 31.294 31.700 0.001 0.000 0.788 12 G N 0.131 108.932 108.800 0.002 0.000 3.121 12 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 12 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 12 G C -0.075 174.826 174.900 0.001 0.000 1.199 12 G CA -0.186 44.915 45.100 0.002 0.000 0.855 12 G HN 0.309 nan 8.290 nan 0.000 0.557 13 R N 1.565 122.066 120.500 0.001 0.000 2.207 13 R HA 0.426 4.766 4.340 0.000 0.000 0.334 13 R C -1.971 174.330 176.300 0.001 0.000 1.013 13 R CA -1.267 54.834 56.100 0.001 0.000 0.858 13 R CB 0.296 30.596 30.300 0.001 0.000 1.094 13 R HN 0.399 nan 8.270 nan 0.000 0.457 14 P HA -0.196 nan 4.420 nan 0.000 0.258 14 P C -1.264 176.037 177.300 0.001 0.000 1.128 14 P CA 0.716 63.817 63.100 0.002 0.000 0.760 14 P CB 0.317 32.018 31.700 0.001 0.000 0.715 15 Q N 3.889 123.691 119.800 0.002 0.000 2.274 15 Q HA 0.579 4.919 4.340 0.000 0.000 0.260 15 Q C -2.715 173.286 176.000 0.002 0.000 0.974 15 Q CA -2.308 53.496 55.803 0.002 0.000 0.876 15 Q CB 0.449 29.188 28.738 0.002 0.000 1.297 15 Q HN 0.198 nan 8.270 nan 0.000 0.446 16 P HA 0.230 nan 4.420 nan 0.000 0.275 16 P C -0.834 176.468 177.300 0.003 0.000 1.228 16 P CA -0.545 62.556 63.100 0.002 0.000 0.786 16 P CB 0.451 32.152 31.700 0.001 0.000 0.927 17 L N 2.650 123.874 121.223 0.003 0.000 2.397 17 L HA 0.335 4.675 4.340 0.000 0.000 0.271 17 L C 1.296 178.169 176.870 0.005 0.000 1.148 17 L CA 0.288 55.131 54.840 0.004 0.000 0.825 17 L CB -0.039 42.023 42.059 0.005 0.000 1.117 17 L HN 0.494 nan 8.230 nan 0.000 0.456 18 R N 1.415 121.919 120.500 0.006 0.000 2.944 18 R HA 0.774 5.114 4.340 0.000 0.000 0.233 18 R C 0.091 176.397 176.300 0.010 0.000 1.346 18 R CA -0.772 55.332 56.100 0.007 0.000 1.082 18 R CB -0.067 30.237 30.300 0.007 0.000 1.434 18 R HN 0.612 nan 8.270 nan 0.000 0.510 19 G N -0.119 108.687 108.800 0.011 0.000 2.756 19 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 19 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 19 G C 0.364 175.275 174.900 0.020 0.000 0.757 19 G CA 0.678 45.788 45.100 0.015 0.000 1.016 19 G HN 0.617 nan 8.290 nan 0.000 0.353 20 T N 0.887 115.456 114.554 0.024 0.000 3.330 20 T HA 0.317 4.667 4.350 0.000 0.000 0.249 20 T C 0.990 175.717 174.700 0.045 0.000 0.980 20 T CA 0.024 62.143 62.100 0.031 0.000 0.920 20 T CB -0.510 68.377 68.868 0.031 0.000 1.065 20 T HN 0.739 nan 8.240 nan 0.000 0.588 26 G N 1.048 109.835 108.800 -0.021 0.000 3.022 26 G HA2 0.627 4.587 3.960 0.000 0.000 0.157 26 G HA3 0.627 4.587 3.960 0.000 0.000 0.157 26 G C -0.342 174.535 174.900 -0.039 0.000 1.468 26 G CA -0.144 44.940 45.100 -0.028 0.000 1.058 26 G HN 0.849 nan 8.290 nan 0.000 0.581 27 A N -0.880 121.913 122.820 -0.045 0.000 2.259 27 A HA 0.626 4.946 4.320 0.000 0.000 0.278 27 A C 0.861 178.390 177.584 -0.092 0.000 1.107 27 A CA -0.418 51.589 52.037 -0.050 0.000 0.828 27 A CB 0.195 19.179 19.000 -0.027 0.000 1.111 27 A HN 0.669 nan 8.150 nan 0.000 0.498 28 R N -0.985 119.455 120.500 -0.099 0.000 2.740 28 R HA 0.127 4.467 4.340 0.000 0.000 0.263 28 R C -0.045 176.102 176.300 -0.255 0.000 0.997 28 R CA 0.700 56.678 56.100 -0.204 0.000 1.108 28 R CB -0.043 30.100 30.300 -0.262 0.000 0.969 28 R HN 0.685 nan 8.270 nan 0.000 0.431 29 L N 1.873 122.781 121.223 -0.525 0.000 2.746 29 L HA 0.233 4.573 4.340 0.000 0.000 0.230 29 L C -0.323 176.101 176.870 -0.743 0.000 1.034 29 L CA -0.249 54.093 54.840 -0.831 0.000 0.922 29 L CB 0.217 41.303 42.059 -1.622 0.000 1.496 29 L HN 0.615 nan 8.230 nan 0.000 0.498 30 W N 0.397 121.623 121.300 -0.124 0.000 2.288 30 W HA 0.452 5.112 4.660 0.000 0.000 0.325 30 W C -1.002 175.373 176.519 -0.239 0.000 1.019 30 W CA -0.640 56.647 57.345 -0.096 0.000 1.403 30 W CB 0.029 29.439 29.460 -0.083 0.000 1.226 30 W HN -0.133 nan 8.180 nan 0.000 0.391 31 Y N 2.108 122.510 120.300 0.169 0.000 2.328 31 Y HA 0.402 4.952 4.550 0.000 0.000 0.337 31 Y C 0.560 176.520 175.900 0.099 0.000 1.008 31 Y CA -0.717 57.438 58.100 0.091 0.000 1.129 31 Y CB 1.725 40.209 38.460 0.041 0.000 1.185 31 Y HN 0.253 nan 8.280 nan 0.000 0.476 32 V N 2.072 122.085 119.914 0.165 0.000 3.372 32 V HA 0.316 4.436 4.120 0.000 0.000 0.304 32 V C 0.908 177.045 176.094 0.072 0.000 1.530 32 V CA 0.914 63.278 62.300 0.108 0.000 1.080 32 V CB 0.387 32.249 31.823 0.066 0.000 0.929 32 V HN 1.109 nan 8.190 nan 0.000 0.455 33 G N -0.462 108.387 108.800 0.082 0.000 2.238 33 G HA2 0.145 4.105 3.960 0.000 0.000 0.217 33 G HA3 0.145 4.105 3.960 0.000 0.000 0.217 33 G C 0.831 175.750 174.900 0.031 0.000 0.996 33 G CA 0.103 45.236 45.100 0.055 0.000 0.632 33 G HN 1.733 nan 8.290 nan 0.000 0.503 34 G N -0.874 107.933 108.800 0.012 0.000 2.360 34 G HA2 0.575 4.535 3.960 0.000 0.000 0.276 34 G HA3 0.575 4.535 3.960 0.000 0.000 0.276 34 G C -0.913 173.952 174.900 -0.058 0.000 1.256 34 G CA 0.169 45.258 45.100 -0.018 0.000 0.890 34 G HN 1.036 nan 8.290 nan 0.000 0.486 35 Q N -0.052 119.690 119.800 -0.096 0.000 2.286 35 Q HA 0.562 4.902 4.340 0.000 0.000 0.257 35 Q C -0.428 175.459 176.000 -0.189 0.000 0.941 35 Q CA -0.168 55.524 55.803 -0.185 0.000 0.912 35 Q CB 1.707 30.289 28.738 -0.261 0.000 1.192 35 Q HN 0.575 nan 8.270 nan 0.000 0.410 36 Q N 3.060 122.729 119.800 -0.219 0.000 2.285 36 Q HA 0.336 4.676 4.340 0.000 0.000 0.269 36 Q C -1.619 174.280 176.000 -0.169 0.000 1.030 36 Q CA -0.557 55.166 55.803 -0.133 0.000 0.788 36 Q CB 1.135 29.837 28.738 -0.060 0.000 1.266 36 Q HN 0.599 nan 8.270 nan 0.000 0.438 37 F N 0.000 119.941 119.950 -0.016 0.000 0.000 37 F HA 0.000 4.527 4.527 0.000 0.000 0.000 37 F CA 0.000 57.989 58.000 -0.018 0.000 0.000 37 F CB 0.000 38.992 39.000 -0.014 0.000 0.000 37 F HN 0.000 nan 8.300 nan 0.000 0.000