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 1rij_24_A DATA FIRST_RESID 1 DATA SEQUENCE ALQELLGQWL KDGGPSSGRP PPS 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 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 L N 2.819 124.028 121.223 -0.024 0.000 2.130 2 L HA -0.062 4.241 4.340 -0.061 0.000 0.200 2 L C 1.418 178.284 176.870 -0.007 0.000 1.075 2 L CA 2.073 56.892 54.840 -0.035 0.000 0.768 2 L CB 0.484 42.520 42.059 -0.038 0.000 0.933 2 L HN 0.352 8.571 8.230 -0.017 0.000 0.451 3 Q N -0.871 118.934 119.800 0.009 0.000 2.079 3 Q HA -0.275 4.092 4.340 0.045 0.000 0.200 3 Q C 2.214 178.239 176.000 0.041 0.000 0.974 3 Q CA 3.259 59.080 55.803 0.031 0.000 0.840 3 Q CB -0.542 28.211 28.738 0.024 0.000 0.898 3 Q HN 0.295 8.566 8.270 0.003 0.000 0.430 4 E N -1.634 118.583 120.200 0.027 0.000 2.058 4 E HA -0.246 4.124 4.350 0.033 0.000 0.194 4 E C 2.371 178.998 176.600 0.046 0.000 0.997 4 E CA 2.752 59.170 56.400 0.031 0.000 0.801 4 E CB -0.828 28.883 29.700 0.019 0.000 0.746 4 E HN 0.393 8.763 8.360 0.017 0.000 0.450 5 L N -0.435 120.812 121.223 0.039 0.000 2.141 5 L HA -0.196 4.181 4.340 0.062 0.000 0.209 5 L C 1.856 178.805 176.870 0.131 0.000 1.094 5 L CA 2.093 56.966 54.840 0.055 0.000 0.763 5 L CB 0.050 42.111 42.059 0.003 0.000 0.908 5 L HN -0.762 7.480 8.230 0.019 0.000 0.437 6 L N -1.083 120.220 121.223 0.134 0.000 2.013 6 L HA -0.392 4.212 4.340 0.440 0.000 0.212 6 L C 2.179 179.213 176.870 0.272 0.000 1.073 6 L CA 3.590 58.598 54.840 0.280 0.000 0.753 6 L CB -1.207 40.974 42.059 0.205 0.000 0.890 6 L HN 0.205 8.378 8.230 0.076 0.103 0.432 7 G N -3.163 105.727 108.800 0.149 0.000 2.422 7 G HA2 -0.425 3.583 3.960 0.081 0.000 0.218 7 G HA3 -0.425 3.577 3.960 0.070 0.000 0.218 7 G C 1.499 176.454 174.900 0.091 0.000 1.146 7 G CA 1.940 47.098 45.100 0.096 0.000 0.769 7 G HN -0.258 8.103 8.290 0.118 0.000 0.547 8 Q N 2.147 122.017 119.800 0.116 0.000 2.083 8 Q HA -0.183 4.197 4.340 0.066 0.000 0.198 8 Q C 2.106 178.196 176.000 0.149 0.000 0.969 8 Q CA 2.481 58.347 55.803 0.105 0.000 0.838 8 Q CB -0.174 28.622 28.738 0.097 0.000 0.900 8 Q HN -0.783 7.458 8.270 0.124 0.103 0.436 9 W N 1.704 123.004 121.300 -0.000 0.000 2.358 9 W HA -0.283 4.377 4.660 -0.000 0.000 0.303 9 W C 2.259 178.778 176.519 -0.000 0.000 1.208 9 W CA 3.823 61.168 57.345 -0.000 0.000 1.274 9 W CB -0.210 29.250 29.460 -0.000 0.000 1.138 9 W HN 0.644 8.848 8.180 0.346 0.183 0.515 10 L N -1.377 119.800 121.223 -0.076 0.000 2.141 10 L HA -0.400 3.711 4.340 -0.533 -0.091 0.209 10 L C 2.332 179.096 176.870 -0.175 0.000 1.094 10 L CA 3.334 58.023 54.840 -0.252 0.000 0.763 10 L CB -0.374 41.628 42.059 -0.095 0.000 0.908 10 L HN 0.699 8.824 8.230 0.153 0.196 0.437 11 K N -0.400 119.954 120.400 -0.077 0.000 2.152 11 K HA -0.299 3.988 4.320 -0.055 0.000 0.206 11 K C 0.343 176.898 176.600 -0.076 0.000 1.048 11 K CA 2.828 59.082 56.287 -0.055 0.000 0.933 11 K CB -0.376 32.117 32.500 -0.012 0.000 0.721 11 K HN -0.456 7.658 8.250 -0.023 0.122 0.447 12 D N -3.224 117.116 120.400 -0.100 0.000 2.336 12 D HA 0.089 4.690 4.640 -0.066 0.000 0.228 12 D C -1.189 175.011 176.300 -0.166 0.000 1.120 12 D CA -0.687 53.256 54.000 -0.096 0.000 0.839 12 D CB 0.383 41.156 40.800 -0.045 0.000 0.932 12 D HN -0.740 7.445 8.370 -0.105 0.123 0.509 13 G N -2.721 105.945 108.800 -0.225 0.000 2.140 13 G HA2 -0.438 3.392 3.960 -0.216 0.000 0.211 13 G HA3 -0.438 3.407 3.960 -0.192 0.000 0.211 13 G C 0.129 174.754 174.900 -0.458 0.000 1.013 13 G CA -0.308 44.638 45.100 -0.257 0.000 0.705 13 G HN -0.175 7.792 8.290 -0.208 0.199 0.508 14 G N 0.466 108.797 108.800 -0.782 0.000 2.672 14 G HA2 -0.456 1.952 3.960 -2.597 0.000 0.324 14 G HA3 -0.456 2.672 3.960 -1.386 0.000 0.324 14 G C -1.488 172.508 174.900 -1.507 0.000 1.286 14 G CA 1.164 45.236 45.100 -1.712 0.000 1.004 14 G HN -0.383 7.414 8.290 -0.622 0.120 0.548 15 P HA -0.233 4.587 4.420 0.666 0.000 0.216 15 P C 1.636 178.941 177.300 0.008 0.000 1.150 15 P CA 2.473 65.619 63.100 0.078 0.000 0.843 15 P CB 0.125 31.898 31.700 0.123 0.000 0.787 16 S N -2.682 112.946 115.700 -0.119 0.000 2.447 16 S HA -0.219 4.239 4.470 -0.020 0.000 0.233 16 S C 1.283 175.850 174.600 -0.055 0.000 1.006 16 S CA 2.627 60.786 58.200 -0.068 0.000 0.957 16 S CB -0.259 62.889 63.200 -0.088 0.000 0.773 16 S HN -0.209 7.961 8.310 -0.210 0.014 0.507 17 S N -0.946 114.691 115.700 -0.106 0.000 2.392 17 S HA -0.286 4.352 4.470 -0.065 -0.207 0.232 17 S C 1.163 175.782 174.600 0.033 0.000 1.041 17 S CA 1.923 60.093 58.200 -0.051 0.000 1.026 17 S CB 0.513 63.671 63.200 -0.069 0.000 0.845 17 S HN -0.323 7.686 8.310 -0.225 0.166 0.465 18 G N 0.730 109.581 108.800 0.084 0.000 3.288 18 G HA2 -0.264 3.734 3.960 0.064 0.000 0.195 18 G HA3 -0.264 3.736 3.960 0.067 0.000 0.195 18 G C -1.287 173.686 174.900 0.123 0.000 1.093 18 G CA -0.501 44.650 45.100 0.085 0.000 0.852 18 G HN -0.579 7.765 8.290 0.113 0.014 0.453 19 R N 2.494 123.103 120.500 0.182 0.000 2.536 19 R HA 0.626 5.027 4.340 0.103 0.000 0.279 19 R C -2.379 174.062 176.300 0.236 0.000 1.001 19 R CA -3.016 53.181 56.100 0.162 0.000 1.027 19 R CB -0.116 30.257 30.300 0.121 0.000 1.096 19 R HN -0.462 7.935 8.270 0.212 0.000 0.502 20 P HA 0.188 4.674 4.420 0.110 0.000 0.274 20 P C -1.937 175.108 177.300 -0.425 0.000 1.246 20 P CA -1.782 61.299 63.100 -0.032 0.000 0.795 20 P CB -1.097 30.569 31.700 -0.057 0.000 1.006 21 P HA 0.012 2.931 4.420 -2.502 0.000 0.267 21 P C -1.937 174.955 177.300 -0.680 0.000 1.201 21 P CA -0.909 61.403 63.100 -1.315 0.000 0.775 21 P CB -0.824 30.326 31.700 -0.916 0.000 0.854 22 P HA -0.177 4.095 4.420 -0.246 0.000 0.247 22 P C -0.535 176.640 177.300 -0.209 0.000 1.147 22 P CA 0.387 63.311 63.100 -0.293 0.000 0.964 22 P CB -0.438 31.140 31.700 -0.204 0.000 0.944 23 S N 0.000 115.599 115.700 -0.169 0.000 2.498 23 S HA 0.000 4.396 4.470 -0.123 0.000 0.327 23 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 23 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 23 S HN 0.000 8.207 8.310 -0.171 0.000 0.517