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 2l5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIHMVYSKRX GKPRGYAFIE Y 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 R HA 0.000 4.395 4.340 0.092 0.000 0.208 1 R C 0.000 176.373 176.300 0.122 0.000 0.893 1 R CA 0.000 56.161 56.100 0.101 0.000 0.921 1 R CB 0.000 30.348 30.300 0.080 0.000 0.687 2 I N -4.935 115.685 120.570 0.084 0.000 2.566 2 I HA 0.411 4.693 4.170 0.186 0.000 0.303 2 I C -0.850 175.331 176.117 0.108 0.000 0.983 2 I CA -1.270 60.086 61.300 0.092 0.000 1.235 2 I CB 1.926 39.908 38.000 -0.029 0.000 1.386 2 I HN 0.061 8.302 8.210 0.052 0.000 0.494 3 H N 5.517 124.613 119.070 0.044 0.000 2.315 3 H HA -0.058 4.495 4.556 -0.005 0.000 0.318 3 H C -1.102 174.115 175.328 -0.186 0.000 1.068 3 H CA 1.385 57.433 56.048 -0.001 0.000 1.465 3 H CB 1.249 31.100 29.762 0.148 0.000 1.475 3 H HN 0.220 8.681 8.280 0.303 0.000 0.597 4 M N 0.997 120.345 119.600 -0.421 0.000 2.022 4 M HA 0.075 4.238 4.480 -0.527 0.000 0.298 4 M C -1.785 173.836 176.300 -1.131 0.000 0.909 4 M CA -1.661 53.216 55.300 -0.704 0.000 0.914 4 M CB 0.754 33.057 32.600 -0.495 0.000 1.486 4 M HN -0.514 7.615 8.290 -0.269 0.000 0.415 5 V N 2.231 121.747 119.914 -0.663 0.000 2.617 5 V HA 0.377 4.148 4.120 -0.581 0.000 0.298 5 V C -0.108 175.720 176.094 -0.443 0.000 1.048 5 V CA -2.032 59.969 62.300 -0.499 0.000 0.964 5 V CB 0.866 32.522 31.823 -0.278 0.000 1.004 5 V HN -0.088 7.810 8.190 -0.486 0.000 0.466 6 Y N 6.001 126.173 120.300 -0.213 0.000 2.479 6 Y HA -0.348 4.135 4.550 -0.111 0.000 0.198 6 Y C 0.708 176.537 175.900 -0.119 0.000 0.904 6 Y CA 2.512 60.536 58.100 -0.127 0.000 0.895 6 Y CB -0.626 37.786 38.460 -0.080 0.000 0.980 6 Y HN 0.225 8.395 8.280 -0.183 0.000 0.554 7 S N -4.069 111.686 115.700 0.092 0.000 4.333 7 S HA 0.246 4.703 4.470 -0.022 0.000 0.203 7 S C 1.347 175.935 174.600 -0.020 0.000 1.107 7 S CA 0.066 58.274 58.200 0.012 0.000 1.753 7 S CB 0.814 64.028 63.200 0.023 0.000 1.009 7 S HN -0.533 7.923 8.310 0.243 0.000 0.779 8 K N -0.097 120.297 120.400 -0.009 0.000 2.141 8 K HA -0.011 4.275 4.320 -0.057 0.000 0.202 8 K C 1.016 177.623 176.600 0.010 0.000 1.045 8 K CA 1.521 57.800 56.287 -0.012 0.000 0.971 8 K CB -0.287 32.222 32.500 0.015 0.000 0.795 8 K HN 0.066 8.317 8.250 0.003 0.000 0.459 12 K N 1.339 121.733 120.400 -0.010 0.000 2.679 12 K HA 0.492 4.741 4.320 0.035 0.092 0.188 12 K C -2.506 174.101 176.600 0.012 0.000 1.055 12 K CA -2.067 54.163 56.287 -0.095 0.000 1.006 12 K CB 0.904 33.103 32.500 -0.503 0.000 1.317 12 K HN -0.604 7.518 8.250 -0.017 0.117 0.584 13 P HA -0.097 4.398 4.420 0.125 0.000 0.231 13 P C 0.999 178.354 177.300 0.091 0.000 1.257 13 P CA 0.219 63.370 63.100 0.086 0.000 0.656 13 P CB 0.409 32.133 31.700 0.039 0.000 0.993 14 R N -1.569 118.903 120.500 -0.047 0.000 2.244 14 R HA -0.389 3.823 4.340 -0.214 0.000 0.252 14 R C 0.574 176.502 176.300 -0.619 0.000 1.177 14 R CA 1.882 57.793 56.100 -0.315 0.000 1.004 14 R CB -1.625 28.455 30.300 -0.367 0.000 0.873 14 R HN 0.189 8.448 8.270 -0.019 0.000 0.469 15 G N -4.282 104.338 108.800 -0.300 0.000 2.615 15 G HA2 -0.165 3.621 3.960 -0.290 0.000 0.213 15 G HA3 -0.165 3.907 3.960 0.187 0.000 0.213 15 G C -0.427 174.524 174.900 0.085 0.000 1.135 15 G CA 0.114 45.174 45.100 -0.067 0.000 0.772 15 G HN -0.075 7.918 8.290 -0.167 0.196 0.542 16 Y N 0.822 121.112 120.300 -0.016 0.000 2.114 16 Y HA -0.511 4.078 4.550 0.066 0.000 0.282 16 Y C 0.631 176.574 175.900 0.072 0.000 1.165 16 Y CA 3.203 61.325 58.100 0.036 0.000 1.148 16 Y CB 0.011 38.481 38.460 0.017 0.000 0.972 16 Y HN -0.709 7.555 8.280 0.119 0.088 0.504 17 A N -2.539 120.415 122.820 0.224 0.000 2.807 17 A HA 0.109 4.732 4.320 0.199 -0.184 0.307 17 A C -0.946 176.717 177.584 0.132 0.000 1.532 17 A CA -1.671 50.482 52.037 0.193 0.000 1.215 17 A CB -1.868 17.283 19.000 0.250 0.000 1.127 17 A HN -0.300 7.907 8.150 0.217 0.073 0.543 18 F N 5.173 125.146 119.950 0.037 0.000 2.293 18 F HA -0.256 4.283 4.527 -0.028 -0.029 0.297 18 F C 0.314 176.151 175.800 0.062 0.000 1.089 18 F CA 2.940 60.955 58.000 0.026 0.000 1.377 18 F CB 1.068 40.082 39.000 0.023 0.000 1.051 18 F HN -0.277 8.193 8.300 0.282 0.000 0.511 19 I N -3.645 117.059 120.570 0.223 0.000 2.118 19 I HA -0.513 3.656 4.170 -0.003 0.000 0.241 19 I C 1.763 177.875 176.117 -0.008 0.000 1.070 19 I CA 2.506 63.846 61.300 0.068 0.000 1.327 19 I CB -0.993 37.049 38.000 0.071 0.000 1.034 19 I HN -0.278 8.088 8.210 0.259 0.000 0.405 20 E N -1.374 118.861 120.200 0.059 0.000 2.007 20 E HA -0.236 4.119 4.350 0.007 0.000 0.194 20 E C 0.123 176.780 176.600 0.095 0.000 0.999 20 E CA 2.120 58.561 56.400 0.068 0.000 0.811 20 E CB 0.608 30.385 29.700 0.128 0.000 0.762 20 E HN 0.146 8.454 8.360 0.098 0.110 0.450 21 Y N 0.000 120.191 120.300 -0.182 0.000 2.660 21 Y HA 0.000 4.373 4.550 -0.294 0.000 0.201 21 Y CA 0.000 57.932 58.100 -0.279 0.000 1.940 21 Y CB 0.000 38.365 38.460 -0.158 0.000 1.050 21 Y HN 0.000 8.445 8.280 0.276 0.000 0.758