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 2kch_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcFGGTc NTPGcScTWP IcTRDGLPV 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 4.563 4.570 -0.012 0.000 0.325 1 c C 0.000 174.078 174.090 -0.021 0.000 1.270 1 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 2 G N 1.916 110.701 108.800 -0.025 0.000 2.507 2 G HA2 -0.469 3.471 3.960 -0.034 0.000 0.240 2 G HA3 -0.469 3.473 3.960 -0.030 0.000 0.240 2 G C -1.264 173.609 174.900 -0.046 0.000 1.119 2 G CA 1.065 46.145 45.100 -0.033 0.000 0.664 2 G HN 0.454 8.730 8.290 -0.023 0.000 0.516 3 E N 1.739 121.913 120.200 -0.042 0.000 2.442 3 E HA -0.112 4.206 4.350 -0.053 0.000 0.262 3 E C -1.073 175.482 176.600 -0.075 0.000 1.004 3 E CA -0.151 56.219 56.400 -0.050 0.000 0.928 3 E CB 0.184 29.864 29.700 -0.034 0.000 0.937 3 E HN -0.484 7.721 8.360 -0.032 0.135 0.446 4 T N 3.937 118.432 114.554 -0.099 0.000 2.744 4 T HA 0.281 4.672 4.350 -0.193 -0.157 0.291 4 T C 0.164 174.784 174.700 -0.133 0.000 0.957 4 T CA -0.067 61.934 62.100 -0.163 0.000 1.002 4 T CB 0.508 69.251 68.868 -0.208 0.000 0.919 4 T HN 0.332 8.521 8.240 -0.085 0.000 0.468 5 c N 8.399 126.895 118.600 -0.172 0.000 3.057 5 c HA 0.409 5.082 4.570 -0.018 -0.114 0.563 5 c C 1.257 175.286 174.090 -0.102 0.000 1.129 5 c CA -2.501 53.779 56.329 -0.083 0.000 1.284 5 c CB -2.933 39.562 42.510 -0.025 0.000 1.532 5 c HN 0.894 8.990 8.230 -0.224 0.000 0.631 6 F N 5.723 125.534 119.950 -0.232 0.000 2.120 6 F HA -0.311 4.024 4.527 -0.320 0.000 0.300 6 F C 0.645 176.598 175.800 0.254 0.000 1.095 6 F CA 2.734 60.687 58.000 -0.079 0.000 1.249 6 F CB 0.058 39.032 39.000 -0.042 0.000 0.995 6 F HN -0.242 8.022 8.300 0.066 0.076 0.480 7 G N -4.739 104.100 108.800 0.065 0.000 3.440 7 G HA2 -0.085 3.781 3.960 -0.157 0.000 0.263 7 G HA3 -0.085 3.875 3.960 0.000 0.000 0.263 7 G C -0.212 174.717 174.900 0.049 0.000 1.236 7 G CA -0.744 44.342 45.100 -0.022 0.000 0.927 7 G HN 0.325 8.701 8.290 0.151 0.005 0.530 8 G N -0.436 108.447 108.800 0.138 0.000 2.435 8 G HA2 -0.422 3.676 3.960 0.231 0.000 0.245 8 G HA3 -0.422 3.599 3.960 0.101 0.000 0.245 8 G C -0.627 174.320 174.900 0.079 0.000 1.073 8 G CA 0.588 45.771 45.100 0.140 0.000 0.638 8 G HN 0.055 8.259 8.290 0.203 0.207 0.521 9 T N 3.498 118.083 114.554 0.053 0.000 2.909 9 T HA 0.182 4.553 4.350 0.034 0.000 0.289 9 T C -0.659 174.058 174.700 0.029 0.000 1.005 9 T CA 0.192 62.314 62.100 0.036 0.000 1.084 9 T CB 1.328 70.213 68.868 0.028 0.000 0.975 9 T HN -0.636 7.501 8.240 0.051 0.133 0.509 10 c N 2.492 121.104 118.600 0.020 0.000 2.454 10 c HA 0.276 4.956 4.570 0.007 -0.106 0.336 10 c C 0.159 174.255 174.090 0.009 0.000 1.189 10 c CA -1.134 55.201 56.329 0.010 0.000 1.877 10 c CB 2.567 45.080 42.510 0.006 0.000 2.348 10 c HN 0.369 8.611 8.230 0.020 0.000 0.508 11 N N 1.445 120.147 118.700 0.005 0.000 2.415 11 N HA 0.054 4.798 4.740 0.007 0.000 0.176 11 N C 0.227 175.738 175.510 0.002 0.000 1.042 11 N CA 1.075 54.128 53.050 0.004 0.000 0.902 11 N CB 1.268 39.757 38.487 0.002 0.000 0.986 11 N HN 0.834 9.785 8.380 0.000 -0.571 0.447 12 T N 4.296 118.850 114.554 -0.000 0.000 2.749 12 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 12 T C -2.110 172.591 174.700 0.002 0.000 0.970 12 T CA -1.827 60.273 62.100 -0.001 0.000 0.980 12 T CB 0.286 69.152 68.868 -0.004 0.000 0.924 12 T HN -0.033 8.519 8.240 -0.001 -0.313 0.456 13 P HA -0.140 4.283 4.420 0.005 0.000 0.268 13 P C 0.550 177.852 177.300 0.003 0.000 1.204 13 P CA 0.701 63.803 63.100 0.003 0.000 0.768 13 P CB 0.263 31.965 31.700 0.003 0.000 0.842 14 G N 2.981 111.784 108.800 0.004 0.000 2.258 14 G HA2 -0.334 3.629 3.960 0.005 0.000 0.233 14 G HA3 -0.334 3.628 3.960 0.003 0.000 0.233 14 G C -0.570 174.333 174.900 0.005 0.000 1.006 14 G CA -0.264 44.838 45.100 0.005 0.000 0.620 14 G HN 0.395 8.688 8.290 0.006 0.000 0.511 15 c N 2.911 121.513 118.600 0.005 0.000 2.415 15 c HA -0.030 4.666 4.570 0.005 -0.123 0.369 15 c C -0.650 173.445 174.090 0.010 0.000 1.279 15 c CA -0.110 56.222 56.329 0.005 0.000 1.886 15 c CB -0.869 41.641 42.510 0.000 0.000 2.468 15 c HN -0.370 7.770 8.230 0.004 0.092 0.553 16 S N 4.800 120.507 115.700 0.013 0.000 2.541 16 S HA 0.195 4.677 4.470 0.021 0.000 0.283 16 S C -0.382 174.235 174.600 0.027 0.000 1.196 16 S CA -1.404 56.808 58.200 0.020 0.000 1.062 16 S CB 1.944 65.156 63.200 0.021 0.000 1.009 16 S HN 0.925 9.118 8.310 0.011 0.123 0.502 17 c N 5.989 124.613 118.600 0.040 0.000 2.651 17 c HA 0.038 4.629 4.570 0.036 0.000 0.410 17 c C 0.195 174.334 174.090 0.081 0.000 1.372 17 c CA 0.327 56.691 56.329 0.058 0.000 1.707 17 c CB -1.223 41.340 42.510 0.089 0.000 2.501 17 c HN 0.748 9.002 8.230 0.040 0.000 0.598 18 T N 10.377 124.977 114.554 0.077 0.000 3.585 18 T HA 0.169 4.589 4.350 0.118 0.000 0.252 18 T C -1.250 173.536 174.700 0.144 0.000 1.382 18 T CA -0.847 61.313 62.100 0.100 0.000 1.584 18 T CB -0.201 68.702 68.868 0.058 0.000 0.892 18 T HN 0.310 8.477 8.240 0.043 0.099 0.671 19 W N 6.818 128.131 121.300 0.023 0.000 2.635 19 W HA -0.295 4.423 4.660 0.049 -0.029 0.329 19 W C -1.082 175.459 176.519 0.037 0.000 1.004 19 W CA 0.699 58.066 57.345 0.036 0.000 1.150 19 W CB 0.540 30.016 29.460 0.027 0.000 1.098 19 W HN -0.051 8.323 8.180 0.323 0.000 0.553 20 P HA 0.220 3.762 4.420 -1.464 0.000 0.241 20 P C -2.475 174.595 177.300 -0.382 0.000 1.783 20 P CA -0.435 62.233 63.100 -0.720 0.000 1.052 20 P CB -0.304 30.852 31.700 -0.907 0.000 1.594 21 I N -6.648 113.821 120.570 -0.168 0.000 2.656 21 I HA 0.537 4.766 4.170 -0.140 -0.144 0.292 21 I C -1.530 174.557 176.117 -0.051 0.000 1.144 21 I CA -1.876 59.360 61.300 -0.107 0.000 1.038 21 I CB 2.984 40.945 38.000 -0.065 0.000 1.244 21 I HN -0.269 7.750 8.210 -0.077 0.146 0.420 22 c N 5.646 124.217 118.600 -0.047 0.000 2.527 22 c HA 0.426 5.165 4.570 -0.004 -0.171 0.396 22 c C 0.695 174.779 174.090 -0.009 0.000 1.289 22 c CA -0.699 55.620 56.329 -0.018 0.000 2.047 22 c CB -0.750 41.750 42.510 -0.017 0.000 2.568 22 c HN 0.716 8.909 8.230 -0.062 0.000 0.573 23 T N 1.142 115.698 114.554 0.002 0.000 2.840 23 T HA 0.580 5.070 4.350 -0.001 -0.141 0.287 23 T C -0.625 174.078 174.700 0.006 0.000 0.991 23 T CA -1.580 60.522 62.100 0.004 0.000 0.964 23 T CB 2.206 71.079 68.868 0.009 0.000 0.954 23 T HN 1.160 9.293 8.240 0.009 0.112 0.438 24 R N 4.214 124.716 120.500 0.003 0.000 2.254 24 R HA 0.456 4.991 4.340 0.005 -0.192 0.318 24 R C 0.354 176.657 176.300 0.005 0.000 1.031 24 R CA -0.647 55.455 56.100 0.004 0.000 0.905 24 R CB 0.826 31.127 30.300 0.002 0.000 1.050 24 R HN 0.367 8.637 8.270 0.001 0.000 0.456 25 D N 5.034 125.438 120.400 0.006 0.000 2.911 25 D HA -0.331 4.313 4.640 0.007 0.000 0.227 25 D C -0.173 176.131 176.300 0.007 0.000 1.164 25 D CA 1.661 55.665 54.000 0.006 0.000 0.782 25 D CB -1.750 39.053 40.800 0.004 0.000 1.094 25 D HN 0.708 9.082 8.370 0.007 0.000 0.425 26 G N -5.451 103.354 108.800 0.009 0.000 2.179 26 G HA2 -0.447 3.520 3.960 0.013 0.000 0.260 26 G HA3 -0.447 3.519 3.960 0.010 0.000 0.260 26 G C -0.386 174.519 174.900 0.008 0.000 0.977 26 G CA 0.157 45.263 45.100 0.010 0.000 0.641 26 G HN -0.343 7.916 8.290 0.009 0.036 0.533 27 L N 0.482 121.709 121.223 0.005 0.000 2.272 27 L HA 0.355 4.697 4.340 0.004 0.000 0.289 27 L C -1.658 175.212 176.870 0.001 0.000 1.032 27 L CA -3.479 51.362 54.840 0.003 0.000 0.810 27 L CB 0.860 42.920 42.059 0.002 0.000 1.205 27 L HN -0.110 7.913 8.230 0.005 0.211 0.422 28 P HA 0.112 4.686 4.420 -0.006 -0.158 0.237 28 P C -1.266 176.029 177.300 -0.008 0.000 1.723 28 P CA -0.665 62.432 63.100 -0.005 0.000 0.882 28 P CB -1.799 29.898 31.700 -0.004 0.000 1.810 29 V N 0.000 119.910 119.914 -0.007 0.000 0.000 29 V HA 0.000 4.115 4.120 -0.009 0.000 0.000 29 V CA 0.000 62.295 62.300 -0.008 0.000 0.000 29 V CB 0.000 31.820 31.823 -0.005 0.000 0.000 29 V HN 0.000 8.035 8.190 -0.005 0.152 0.000