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 2dj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFAGGcLTG FMRTPDGRcK PTF 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 E HA 0.000 4.374 4.350 0.040 0.000 0.291 1 E C 0.000 176.651 176.600 0.085 0.000 1.382 1 E CA 0.000 56.438 56.400 0.063 0.000 0.976 1 E CB 0.000 29.741 29.700 0.069 0.000 0.812 2 N N -0.281 118.458 118.700 0.064 0.000 2.328 2 N HA 0.723 5.446 4.740 -0.029 0.000 0.299 2 N C -1.431 174.132 175.510 0.089 0.000 1.179 2 N CA -0.618 52.432 53.050 0.000 0.000 0.793 2 N CB 1.813 40.251 38.487 -0.081 0.000 1.366 2 N HN 0.315 8.727 8.380 0.054 0.000 0.493 3 F N -1.104 118.850 119.950 0.006 0.000 2.588 3 F HA 0.377 4.908 4.527 0.007 0.000 0.314 3 F C -1.130 174.676 175.800 0.010 0.000 1.069 3 F CA -1.824 56.181 58.000 0.008 0.000 0.931 3 F CB 1.237 40.242 39.000 0.008 0.000 1.260 3 F HN -0.031 7.885 8.300 -0.641 0.000 0.465 4 A N 2.506 125.432 122.820 0.178 0.000 2.343 4 A HA 0.349 4.664 4.320 -0.007 0.000 0.305 4 A C 0.186 177.875 177.584 0.175 0.000 1.308 4 A CA -0.542 51.549 52.037 0.090 0.000 0.949 4 A CB -0.187 18.855 19.000 0.070 0.000 1.148 4 A HN 0.535 8.825 8.150 0.233 0.000 0.545 5 G N 1.394 110.265 108.800 0.118 0.000 3.314 5 G HA2 -0.025 4.158 3.960 0.239 0.000 0.238 5 G HA3 -0.025 4.030 3.960 0.158 0.000 0.238 5 G C -1.072 173.895 174.900 0.111 0.000 1.184 5 G CA -0.393 44.807 45.100 0.167 0.000 0.806 5 G HN 0.600 8.886 8.290 -0.006 0.000 0.536 6 G N -1.660 107.193 108.800 0.089 0.000 2.417 6 G HA2 0.175 4.385 3.960 0.114 0.000 0.320 6 G HA3 0.175 4.179 3.960 0.073 0.000 0.320 6 G C -1.645 173.309 174.900 0.090 0.000 1.204 6 G CA -1.276 43.880 45.100 0.092 0.000 0.923 6 G HN -0.616 7.613 8.290 0.080 0.109 0.466 7 c N 5.447 124.122 118.600 0.125 0.000 8.272 7 c HA -0.142 4.455 4.570 0.045 0.000 0.257 7 c C -0.505 173.568 174.090 -0.028 0.000 1.406 7 c CA 0.222 56.593 56.329 0.070 0.000 1.965 7 c CB 0.220 42.812 42.510 0.137 0.000 1.773 7 c HN 0.692 8.967 8.230 0.182 0.065 0.287 8 L N -2.472 118.639 121.223 -0.188 0.000 2.891 8 L HA 0.208 4.435 4.340 -0.190 0.000 0.216 8 L C 0.033 176.886 176.870 -0.027 0.000 1.209 8 L CA -0.049 54.602 54.840 -0.314 0.000 0.957 8 L CB 0.616 42.176 42.059 -0.833 0.000 1.876 8 L HN -0.402 7.682 8.230 -0.244 0.000 0.532 9 T N 0.989 115.545 114.554 0.003 0.000 2.754 9 T HA -0.194 4.222 4.350 0.111 0.000 0.282 9 T C 0.456 175.374 174.700 0.364 0.000 0.923 9 T CA 1.724 63.914 62.100 0.150 0.000 1.164 9 T CB -0.451 68.473 68.868 0.094 0.000 0.873 9 T HN -0.005 8.162 8.240 -0.123 0.000 0.537 10 G N 6.712 115.679 108.800 0.278 0.000 2.136 10 G HA2 -0.372 3.668 3.960 0.133 0.000 0.242 10 G HA3 -0.372 3.696 3.960 0.179 0.000 0.242 10 G C -1.730 173.302 174.900 0.220 0.000 0.989 10 G CA -0.024 45.206 45.100 0.216 0.000 0.682 10 G HN 0.193 8.601 8.290 0.196 0.000 0.522 11 F N 0.248 120.224 119.950 0.044 0.000 2.388 11 F HA 0.466 5.033 4.527 0.067 0.000 0.358 11 F C -1.170 174.657 175.800 0.046 0.000 1.122 11 F CA -2.312 55.718 58.000 0.051 0.000 1.056 11 F CB 1.030 40.055 39.000 0.042 0.000 1.155 11 F HN -0.429 8.132 8.300 0.505 0.042 0.461 12 M N 6.450 126.140 119.600 0.150 0.000 2.264 12 M HA 0.252 4.939 4.480 0.114 -0.139 0.340 12 M C -1.516 174.864 176.300 0.132 0.000 1.420 12 M CA -0.122 55.246 55.300 0.113 0.000 1.254 12 M CB 0.853 33.487 32.600 0.057 0.000 1.575 12 M HN 0.764 8.998 8.290 0.071 0.098 0.452 13 R N 8.811 129.395 120.500 0.140 0.000 2.297 13 R HA 0.773 5.418 4.340 0.125 -0.230 0.308 13 R C -0.353 176.011 176.300 0.106 0.000 1.029 13 R CA -0.957 55.217 56.100 0.123 0.000 0.929 13 R CB 2.520 32.888 30.300 0.113 0.000 1.046 13 R HN 0.164 8.432 8.270 0.139 0.086 0.461 14 T N 4.423 119.027 114.554 0.083 0.000 2.952 14 T HA 0.479 4.881 4.350 0.086 0.000 0.286 14 T C -0.474 174.250 174.700 0.039 0.000 1.024 14 T CA -3.238 58.901 62.100 0.066 0.000 1.029 14 T CB -0.084 68.814 68.868 0.049 0.000 1.094 14 T HN 0.427 8.714 8.240 0.079 0.000 0.515 15 P HA -0.046 4.359 4.420 -0.026 0.000 0.236 15 P C -0.346 176.945 177.300 -0.015 0.000 1.172 15 P CA 1.783 64.866 63.100 -0.028 0.000 0.759 15 P CB -0.202 31.447 31.700 -0.086 0.000 0.843 16 D N -2.834 117.567 120.400 0.003 0.000 2.317 16 D HA -0.092 4.547 4.640 -0.001 0.000 0.211 16 D C 0.915 177.223 176.300 0.013 0.000 0.966 16 D CA -0.195 53.809 54.000 0.007 0.000 0.876 16 D CB 0.067 40.875 40.800 0.014 0.000 0.927 16 D HN -0.376 7.888 8.370 0.012 0.113 0.519 17 G N -0.769 108.043 108.800 0.020 0.000 2.142 17 G HA2 -0.411 3.564 3.960 0.025 0.000 0.225 17 G HA3 -0.411 3.559 3.960 0.018 0.000 0.225 17 G C -1.511 173.411 174.900 0.037 0.000 1.015 17 G CA 0.014 45.128 45.100 0.025 0.000 0.716 17 G HN -0.010 8.120 8.290 0.023 0.173 0.508 18 R N -1.561 118.968 120.500 0.049 0.000 2.725 18 R HA 0.373 4.751 4.340 0.064 0.000 0.277 18 R C -2.355 174.000 176.300 0.093 0.000 0.987 18 R CA -1.125 55.013 56.100 0.064 0.000 0.901 18 R CB 3.255 33.586 30.300 0.053 0.000 1.207 18 R HN -0.659 7.640 8.270 0.048 0.000 0.463 19 c N 3.745 122.422 118.600 0.130 0.000 2.319 19 c HA 0.499 5.342 4.570 0.185 -0.162 0.323 19 c C -0.661 173.544 174.090 0.192 0.000 1.277 19 c CA -1.502 54.952 56.329 0.209 0.000 1.517 19 c CB 0.075 42.771 42.510 0.310 0.000 2.206 19 c HN 0.596 8.899 8.230 0.122 0.000 0.486 20 K N 5.341 125.812 120.400 0.119 0.000 2.502 20 K HA 0.553 4.874 4.320 0.002 0.000 0.254 20 K C -2.541 174.003 176.600 -0.093 0.000 0.947 20 K CA -3.236 53.064 56.287 0.021 0.000 0.834 20 K CB 2.590 35.118 32.500 0.047 0.000 1.112 20 K HN 0.604 8.820 8.250 0.125 0.109 0.427 21 P HA 0.097 4.416 4.420 -0.568 -0.239 0.265 21 P C -0.354 176.936 177.300 -0.015 0.000 1.187 21 P CA -0.006 62.820 63.100 -0.455 0.000 0.766 21 P CB 0.430 31.718 31.700 -0.686 0.000 0.820 22 T N 1.583 116.123 114.554 -0.023 0.000 2.782 22 T HA 0.085 4.371 4.350 -0.106 0.000 0.298 22 T C -0.879 173.847 174.700 0.044 0.000 0.944 22 T CA -0.353 61.731 62.100 -0.028 0.000 1.001 22 T CB -0.153 68.696 68.868 -0.031 0.000 0.932 22 T HN 0.510 8.612 8.240 -0.055 0.106 0.524 23 F N 0.000 119.902 119.950 -0.081 0.000 2.286 23 F HA 0.000 4.493 4.527 -0.056 0.000 0.279 23 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 23 F CB 0.000 38.955 39.000 -0.076 0.000 1.145 23 F HN 0.000 8.037 8.300 -0.438 0.000 0.574