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 1ym0_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGVSQYSDAG DMG 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 0.000 174.993 174.990 0.004 0.000 1.270 1 C CA 0.000 59.020 59.018 0.003 0.000 1.963 1 C CB 0.000 27.742 27.740 0.003 0.000 2.134 2 G N 0.351 109.155 108.800 0.006 0.000 2.249 2 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.273 2 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.273 2 G C -0.280 174.627 174.900 0.011 0.000 1.036 2 G CA 0.394 45.500 45.100 0.010 0.000 0.824 2 G HN 1.790 nan 8.290 nan 0.000 0.504 3 V N 0.175 120.093 119.914 0.008 0.000 2.427 3 V HA 0.741 4.861 4.120 -0.000 0.000 0.286 3 V C 0.588 176.688 176.094 0.009 0.000 1.034 3 V CA 0.156 62.460 62.300 0.006 0.000 0.893 3 V CB 1.788 33.609 31.823 -0.004 0.000 0.982 3 V HN 0.544 nan 8.190 nan 0.000 0.452 4 S N 2.475 118.186 115.700 0.018 0.000 2.503 4 S HA 0.309 4.779 4.470 -0.000 0.000 0.301 4 S C 0.827 175.412 174.600 -0.023 0.000 1.087 4 S CA -0.605 57.614 58.200 0.031 0.000 1.042 4 S CB 1.901 65.160 63.200 0.100 0.000 1.043 4 S HN 0.864 nan 8.310 nan 0.000 0.489 5 Q N 2.372 122.095 119.800 -0.128 0.000 2.364 5 Q HA -0.051 4.289 4.340 -0.000 0.000 0.207 5 Q C -0.717 175.086 176.000 -0.329 0.000 0.970 5 Q CA 1.091 56.733 55.803 -0.269 0.000 0.888 5 Q CB -0.387 28.106 28.738 -0.407 0.000 0.951 5 Q HN 0.710 nan 8.270 nan 0.000 0.469 6 Y N 1.855 122.155 120.300 -0.000 0.000 2.350 6 Y HA 0.145 4.695 4.550 -0.000 0.000 0.340 6 Y C 1.505 177.405 175.900 -0.000 0.000 1.006 6 Y CA -0.278 57.822 58.100 -0.000 0.000 1.166 6 Y CB 1.598 40.058 38.460 -0.000 0.000 1.168 6 Y HN 0.142 nan 8.280 nan 0.000 0.502 7 S N -0.142 115.635 115.700 0.128 0.000 2.419 7 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 7 S C 0.688 175.334 174.600 0.077 0.000 1.016 7 S CA 1.400 59.645 58.200 0.075 0.000 0.974 7 S CB -0.235 62.995 63.200 0.050 0.000 0.786 7 S HN 0.777 nan 8.310 nan 0.000 0.492 8 D N 1.466 121.925 120.400 0.097 0.000 2.643 8 D HA 0.497 5.137 4.640 -0.000 0.000 0.244 8 D C 0.180 176.509 176.300 0.048 0.000 1.257 8 D CA -0.338 53.696 54.000 0.057 0.000 0.831 8 D CB -0.225 40.596 40.800 0.035 0.000 1.043 8 D HN 0.457 nan 8.370 nan 0.000 0.488 9 A N 0.356 123.230 122.820 0.090 0.000 2.546 9 A HA 0.458 4.777 4.320 -0.000 0.000 0.243 9 A C 1.704 179.302 177.584 0.024 0.000 1.063 9 A CA 0.449 52.529 52.037 0.072 0.000 0.757 9 A CB -0.498 18.581 19.000 0.132 0.000 0.991 9 A HN 0.934 nan 8.150 nan 0.000 0.503 10 G N 2.321 111.116 108.800 -0.008 0.000 2.225 10 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 10 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 10 G C 0.153 175.048 174.900 -0.010 0.000 1.024 10 G CA 0.598 45.692 45.100 -0.011 0.000 0.784 10 G HN 0.803 nan 8.290 nan 0.000 0.507 11 D N -0.439 119.953 120.400 -0.014 0.000 2.325 11 D HA 0.157 4.797 4.640 -0.000 0.000 0.234 11 D C 1.844 178.136 176.300 -0.014 0.000 1.122 11 D CA 0.086 54.080 54.000 -0.009 0.000 0.850 11 D CB -0.060 40.737 40.800 -0.005 0.000 0.921 11 D HN 0.709 nan 8.370 nan 0.000 0.513 12 M N 0.039 119.627 119.600 -0.020 0.000 1.660 12 M HA 0.177 4.657 4.480 -0.000 0.000 0.087 12 M C 0.569 176.862 176.300 -0.012 0.000 1.027 12 M CA 1.131 56.420 55.300 -0.019 0.000 0.369 12 M CB 0.231 32.818 32.600 -0.021 0.000 0.671 12 M HN 0.144 nan 8.290 nan 0.000 0.199 13 G N 0.000 108.799 108.800 -0.002 0.000 0.000 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 13 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 13 G HN 0.000 nan 8.290 nan 0.000 0.000