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 1omc_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKSXGSScSX TSYNccRScN XYTKRcY 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 4.582 4.570 0.019 0.000 0.325 1 c C 0.000 174.098 174.090 0.014 0.000 1.270 1 c CA 0.000 56.340 56.329 0.019 0.000 1.963 1 c CB 0.000 42.525 42.510 0.026 0.000 2.134 2 K N 2.156 122.565 120.400 0.015 0.000 2.156 2 K HA 0.368 4.692 4.320 0.007 0.000 0.271 2 K C 0.073 176.683 176.600 0.018 0.000 0.995 2 K CA -0.778 55.516 56.287 0.010 0.000 0.890 2 K CB 1.748 34.249 32.500 0.001 0.000 1.073 2 K HN 0.203 8.358 8.250 0.019 0.107 0.454 6 S N 3.102 118.800 115.700 -0.004 0.000 2.564 6 S HA 0.031 4.494 4.470 -0.011 0.000 0.278 6 S C -0.175 174.407 174.600 -0.030 0.000 1.333 6 S CA 0.037 58.229 58.200 -0.013 0.000 1.048 6 S CB 1.042 64.237 63.200 -0.008 0.000 0.900 6 S HN -0.324 7.989 8.310 0.004 0.000 0.505 7 S N 4.498 120.180 115.700 -0.030 0.000 2.519 7 S HA 0.106 4.752 4.470 -0.050 -0.206 0.310 7 S C 0.074 174.644 174.600 -0.050 0.000 1.201 7 S CA 1.501 59.676 58.200 -0.041 0.000 1.179 7 S CB -0.736 62.445 63.200 -0.032 0.000 1.104 7 S HN 0.356 8.653 8.310 -0.022 0.000 0.527 8 c N 3.335 121.892 118.600 -0.071 0.000 2.971 8 c HA 0.455 4.983 4.570 -0.069 0.000 0.310 8 c C -1.079 172.938 174.090 -0.121 0.000 1.285 8 c CA -2.990 53.288 56.329 -0.086 0.000 1.593 8 c CB 3.366 45.825 42.510 -0.086 0.000 2.076 8 c HN 1.001 9.069 8.230 -0.081 0.114 0.472 12 S N 2.049 117.622 115.700 -0.212 0.000 2.453 12 S HA -0.216 4.255 4.470 0.001 0.000 0.231 12 S C 0.415 175.027 174.600 0.020 0.000 1.005 12 S CA 0.477 58.637 58.200 -0.066 0.000 0.949 12 S CB 0.251 63.411 63.200 -0.067 0.000 0.774 12 S HN -0.278 7.887 8.310 -0.243 0.000 0.510 13 Y N -1.853 118.432 120.300 -0.025 0.000 3.054 13 Y HA -0.390 4.141 4.550 -0.032 0.000 0.210 13 Y C 0.108 176.000 175.900 -0.012 0.000 1.212 13 Y CA 0.787 58.875 58.100 -0.020 0.000 1.118 13 Y CB -2.852 35.605 38.460 -0.005 0.000 1.292 13 Y HN -0.641 7.270 8.280 -0.531 0.050 0.533 14 N N -1.964 116.760 118.700 0.040 0.000 2.652 14 N HA -0.030 4.740 4.740 0.051 0.000 0.259 14 N C -1.556 173.972 175.510 0.030 0.000 1.240 14 N CA -0.263 52.806 53.050 0.032 0.000 0.951 14 N CB -1.536 36.951 38.487 -0.000 0.000 1.281 14 N HN 0.360 8.721 8.380 -0.032 0.000 0.507 15 c N -1.841 116.794 118.600 0.058 0.000 2.595 15 c HA 0.423 5.247 4.570 0.034 -0.233 0.338 15 c C 1.216 175.344 174.090 0.063 0.000 1.219 15 c CA -0.586 55.775 56.329 0.053 0.000 1.811 15 c CB 2.636 45.184 42.510 0.062 0.000 2.313 15 c HN -0.132 8.037 8.230 0.094 0.118 0.499 16 c N 1.519 120.151 118.600 0.052 0.000 2.453 16 c HA -0.177 4.419 4.570 0.044 0.000 0.277 16 c C 0.281 174.410 174.090 0.065 0.000 1.262 16 c CA 2.187 58.546 56.329 0.050 0.000 1.718 16 c CB -0.113 42.420 42.510 0.039 0.000 2.031 16 c HN 0.496 8.753 8.230 0.045 0.000 0.480 17 R N -0.392 120.159 120.500 0.085 0.000 2.295 17 R HA 0.269 4.675 4.340 0.111 0.000 0.324 17 R C -1.193 175.211 176.300 0.173 0.000 0.968 17 R CA -1.734 54.442 56.100 0.126 0.000 0.837 17 R CB 1.012 31.396 30.300 0.140 0.000 1.133 17 R HN 0.133 8.450 8.270 0.078 0.000 0.450 18 S N 2.079 117.903 115.700 0.207 0.000 2.558 18 S HA -0.327 4.313 4.470 0.283 0.000 0.297 18 S C 0.016 174.733 174.600 0.195 0.000 1.283 18 S CA 0.015 58.380 58.200 0.274 0.000 1.044 18 S CB 0.699 64.058 63.200 0.265 0.000 0.789 18 S HN 0.218 8.634 8.310 0.177 0.000 0.500 19 c N 5.569 124.288 118.600 0.198 0.000 2.566 19 c HA -0.092 4.486 4.570 -0.162 -0.104 0.393 19 c C 0.115 174.070 174.090 -0.225 0.000 1.309 19 c CA 0.048 56.315 56.329 -0.102 0.000 1.801 19 c CB -1.277 41.112 42.510 -0.201 0.000 2.493 19 c HN 0.524 9.007 8.230 0.422 0.000 0.575 23 T N -1.097 113.474 114.554 0.029 0.000 3.022 23 T HA 0.070 4.433 4.350 0.022 0.000 0.250 23 T C 0.341 175.006 174.700 -0.058 0.000 1.060 23 T CA 0.171 62.270 62.100 -0.000 0.000 1.013 23 T CB 1.459 70.334 68.868 0.011 0.000 0.982 23 T HN -0.300 7.943 8.240 0.005 0.000 0.508 24 K N -2.699 117.636 120.400 -0.109 0.000 3.192 24 K HA -0.475 3.750 4.320 -0.158 0.000 0.278 24 K C -2.026 174.507 176.600 -0.111 0.000 1.164 24 K CA 1.507 57.720 56.287 -0.122 0.000 0.816 24 K CB -2.617 29.827 32.500 -0.093 0.000 1.256 24 K HN -0.157 8.013 8.250 -0.134 0.000 0.497 25 R N -3.533 116.888 120.500 -0.132 0.000 2.621 25 R HA 0.546 5.040 4.340 -0.082 -0.203 0.284 25 R C -0.668 175.532 176.300 -0.167 0.000 0.998 25 R CA -1.866 54.168 56.100 -0.110 0.000 0.895 25 R CB 4.329 34.588 30.300 -0.068 0.000 1.195 25 R HN -0.716 7.435 8.270 -0.165 0.020 0.450 26 c N 3.789 122.329 118.600 -0.100 0.000 2.634 26 c HA -0.089 4.420 4.570 -0.103 0.000 0.418 26 c C 0.894 174.977 174.090 -0.011 0.000 1.373 26 c CA 1.851 58.140 56.329 -0.067 0.000 1.756 26 c CB -2.135 40.377 42.510 0.003 0.000 2.589 26 c HN 0.286 8.477 8.230 -0.065 0.000 0.602 27 Y N 0.000 120.335 120.300 0.058 0.000 2.660 27 Y HA 0.000 4.578 4.550 0.046 0.000 0.201 27 Y CA 0.000 58.129 58.100 0.049 0.000 1.940 27 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 27 Y HN 0.000 8.171 8.280 -0.005 0.106 0.758