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 1dsq_1_A DATA FIRST_RESID 27 DATA SEQUENCE KGPVCFSCGK TGHIKRDCKE E 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 27 K HA 0.000 4.328 4.320 0.014 0.000 0.191 27 K C 0.000 176.609 176.600 0.015 0.000 0.988 27 K CA 0.000 56.295 56.287 0.013 0.000 0.838 27 K CB 0.000 32.507 32.500 0.011 0.000 1.064 28 G N 0.619 109.429 108.800 0.017 0.000 2.976 28 G HA2 0.291 4.261 3.960 0.018 0.000 0.276 28 G HA3 0.291 4.266 3.960 0.026 0.000 0.276 28 G C -2.977 171.933 174.900 0.017 0.000 1.207 28 G CA -0.354 44.758 45.100 0.020 0.000 0.803 28 G HN 0.181 8.481 8.290 0.017 0.000 0.572 29 P HA 0.102 4.525 4.420 0.004 0.000 0.276 29 P C -1.718 175.568 177.300 -0.023 0.000 1.243 29 P CA -0.215 62.889 63.100 0.007 0.000 0.768 29 P CB 0.791 32.504 31.700 0.021 0.000 0.856 30 V N 4.967 124.866 119.914 -0.024 0.000 2.509 30 V HA 0.243 4.476 4.120 -0.062 -0.151 0.284 30 V C -0.463 175.577 176.094 -0.089 0.000 1.047 30 V CA -1.556 60.722 62.300 -0.038 0.000 0.952 30 V CB 1.921 33.762 31.823 0.029 0.000 0.988 30 V HN 0.110 8.299 8.190 -0.001 0.000 0.469 31 C N 9.156 128.325 119.300 -0.218 0.000 2.281 31 C HA 0.149 4.570 4.460 -0.251 -0.112 0.336 31 C C -1.027 173.934 174.990 -0.047 0.000 1.217 31 C CA -0.263 58.585 59.018 -0.283 0.000 1.730 31 C CB -1.653 25.678 27.740 -0.682 0.000 2.338 31 C HN 0.981 8.972 8.230 -0.218 0.108 0.521 32 F N 7.223 127.106 119.950 -0.112 0.000 2.769 32 F HA 0.041 4.535 4.527 -0.055 0.000 0.304 32 F C -0.247 175.530 175.800 -0.038 0.000 1.158 32 F CA 0.638 58.602 58.000 -0.060 0.000 1.398 32 F CB 0.022 38.995 39.000 -0.045 0.000 1.094 32 F HN 0.697 9.191 8.300 0.195 -0.078 0.553 33 S N -0.293 115.436 115.700 0.048 0.000 2.591 33 S HA 0.207 4.708 4.470 0.051 0.000 0.235 33 S C 0.717 175.318 174.600 0.001 0.000 1.074 33 S CA 1.614 59.838 58.200 0.040 0.000 0.925 33 S CB 1.307 64.550 63.200 0.072 0.000 0.818 33 S HN -0.366 7.856 8.310 0.017 0.098 0.535 34 C N -3.052 116.250 119.300 0.004 0.000 2.689 34 C HA 0.438 4.900 4.460 0.003 0.000 0.336 34 C C 0.833 175.801 174.990 -0.037 0.000 1.304 34 C CA -0.280 58.743 59.018 0.009 0.000 1.860 34 C CB 2.566 30.352 27.740 0.076 0.000 2.405 34 C HN -0.633 7.598 8.230 0.001 0.000 0.557 35 G N 2.011 110.769 108.800 -0.070 0.000 2.141 35 G HA2 -0.337 3.661 3.960 -0.140 0.000 0.195 35 G HA3 -0.337 3.558 3.960 -0.107 0.000 0.195 35 G C -1.011 173.858 174.900 -0.051 0.000 1.012 35 G CA -0.079 44.962 45.100 -0.098 0.000 0.696 35 G HN 0.064 8.213 8.290 -0.077 0.094 0.508 36 K N -0.690 119.694 120.400 -0.027 0.000 2.416 36 K HA 0.444 4.776 4.320 0.020 0.000 0.244 36 K C -1.365 175.231 176.600 -0.006 0.000 1.044 36 K CA -1.574 54.731 56.287 0.030 0.000 0.972 36 K CB 2.420 35.007 32.500 0.144 0.000 1.286 36 K HN -0.558 7.665 8.250 -0.045 0.000 0.500 37 T N -4.572 110.018 114.554 0.060 0.000 2.887 37 T HA 0.656 5.186 4.350 -0.001 -0.181 0.288 37 T C 0.285 175.075 174.700 0.151 0.000 1.021 37 T CA -1.615 60.517 62.100 0.054 0.000 1.000 37 T CB 2.566 71.455 68.868 0.035 0.000 1.034 37 T HN -0.235 8.058 8.240 0.089 0.000 0.467 38 G N 3.625 112.511 108.800 0.144 0.000 2.183 38 G HA2 -0.241 3.783 3.960 0.107 0.000 0.168 38 G HA3 -0.241 3.825 3.960 0.175 0.000 0.168 38 G C -1.529 173.540 174.900 0.282 0.000 1.008 38 G CA 0.035 45.243 45.100 0.180 0.000 0.677 38 G HN 0.899 9.131 8.290 0.075 0.103 0.498 39 H N -4.795 114.288 119.070 0.021 0.000 3.020 39 H HA 0.185 4.753 4.556 0.020 0.000 0.303 39 H C -2.652 172.696 175.328 0.035 0.000 1.332 39 H CA -1.097 54.965 56.048 0.023 0.000 1.282 39 H CB 0.965 30.739 29.762 0.020 0.000 1.928 39 H HN -0.370 7.944 8.280 0.057 0.000 0.519 40 I N -1.401 119.156 120.570 -0.022 0.000 2.783 40 I HA 0.267 4.545 4.170 -0.106 -0.172 0.312 40 I C 0.811 176.905 176.117 -0.039 0.000 0.988 40 I CA -1.887 59.377 61.300 -0.060 0.000 1.182 40 I CB 2.459 40.453 38.000 -0.010 0.000 1.368 40 I HN 0.087 8.658 8.210 0.081 -0.313 0.511 41 K N 4.193 124.587 120.400 -0.010 0.000 2.034 41 K HA -0.389 3.954 4.320 0.039 0.000 0.214 41 K C 2.271 178.902 176.600 0.052 0.000 1.051 41 K CA 3.255 59.568 56.287 0.045 0.000 0.931 41 K CB -0.193 32.370 32.500 0.106 0.000 0.715 41 K HN 0.384 8.638 8.250 0.007 0.000 0.446 42 R N -3.923 116.595 120.500 0.029 0.000 2.159 42 R HA -0.257 4.101 4.340 0.029 0.000 0.237 42 R C 0.671 176.999 176.300 0.048 0.000 1.131 42 R CA 2.728 58.845 56.100 0.028 0.000 0.982 42 R CB -0.905 29.400 30.300 0.008 0.000 0.868 42 R HN 0.279 8.555 8.270 0.009 0.000 0.453 43 D N -2.502 117.938 120.400 0.066 0.000 2.234 43 D HA -0.082 4.598 4.640 0.066 0.000 0.205 43 D C 0.147 176.533 176.300 0.143 0.000 0.962 43 D CA 1.611 55.669 54.000 0.096 0.000 0.855 43 D CB -0.021 40.852 40.800 0.121 0.000 0.951 43 D HN -0.805 7.447 8.370 0.056 0.152 0.500 44 C N 1.805 121.220 119.300 0.192 0.000 2.576 44 C HA -0.043 4.569 4.460 0.253 0.000 0.401 44 C C -0.889 174.167 174.990 0.110 0.000 1.314 44 C CA 0.547 59.703 59.018 0.231 0.000 1.855 44 C CB -0.687 27.229 27.740 0.293 0.000 2.537 44 C HN -0.129 7.941 8.230 0.148 0.248 0.578 45 K N 5.131 125.575 120.400 0.074 0.000 3.730 45 K HA -0.308 4.031 4.320 0.030 0.000 0.276 45 K C -0.908 175.717 176.600 0.041 0.000 0.904 45 K CA 1.226 57.540 56.287 0.045 0.000 0.741 45 K CB -2.955 29.571 32.500 0.043 0.000 1.542 45 K HN 0.447 8.734 8.250 0.062 0.000 0.446 46 E N -3.099 117.123 120.200 0.038 0.000 2.158 46 E HA -0.203 4.166 4.350 0.033 0.000 0.191 46 E C -0.134 176.478 176.600 0.021 0.000 0.982 46 E CA 1.305 57.723 56.400 0.030 0.000 0.823 46 E CB 0.585 30.302 29.700 0.029 0.000 0.766 46 E HN 0.249 8.631 8.360 0.037 0.000 0.468 47 E N 0.000 120.211 120.200 0.018 0.000 2.725 47 E HA 0.000 4.357 4.350 0.012 0.000 0.291 47 E CA 0.000 56.408 56.400 0.013 0.000 0.976 47 E CB 0.000 29.706 29.700 0.009 0.000 0.812 47 E HN 0.000 8.371 8.360 0.018 0.000 0.440