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 2ari_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVGIGALFLG FLGAAGSTMG AASMTLTVQA 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 2 A HA 0.000 4.329 4.320 0.014 0.000 0.244 2 A C 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.046 52.037 0.016 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 V N 0.659 120.588 119.914 0.025 0.000 5.767 3 V HA -0.320 3.823 4.120 0.039 0.000 0.311 3 V C -0.048 176.071 176.094 0.040 0.000 0.532 3 V CA 0.433 62.753 62.300 0.033 0.000 0.659 3 V CB -0.279 31.561 31.823 0.028 0.000 0.353 3 V HN 0.269 8.472 8.190 0.022 0.000 1.082 4 G N 0.569 109.395 108.800 0.043 0.000 2.655 4 G HA2 -0.086 3.896 3.960 0.035 0.000 0.217 4 G HA3 -0.086 3.897 3.960 0.038 0.000 0.217 4 G C 1.413 176.350 174.900 0.061 0.000 1.279 4 G CA 0.256 45.382 45.100 0.043 0.000 0.870 4 G HN -0.124 8.192 8.290 0.042 0.000 0.560 5 I N 1.472 122.090 120.570 0.080 0.000 2.493 5 I HA -0.176 4.035 4.170 0.068 0.000 0.254 5 I C 2.089 178.321 176.117 0.192 0.000 1.160 5 I CA 1.442 62.809 61.300 0.113 0.000 1.445 5 I CB -0.204 37.880 38.000 0.140 0.000 1.086 5 I HN 0.100 8.354 8.210 0.073 0.000 0.433 6 G N 0.414 109.322 108.800 0.180 0.000 2.517 6 G HA2 -0.336 3.811 3.960 0.312 0.000 0.222 6 G HA3 -0.336 3.700 3.960 0.127 0.000 0.222 6 G C 0.607 175.625 174.900 0.196 0.000 1.109 6 G CA 1.996 47.222 45.100 0.210 0.000 0.746 6 G HN 0.311 8.644 8.290 0.126 0.033 0.576 7 A N 1.527 124.421 122.820 0.123 0.000 1.972 7 A HA -0.185 4.182 4.320 0.079 0.000 0.219 7 A C 2.124 179.751 177.584 0.071 0.000 1.169 7 A CA 2.598 54.685 52.037 0.082 0.000 0.635 7 A CB -0.638 18.392 19.000 0.050 0.000 0.810 7 A HN -0.488 7.579 8.150 0.104 0.146 0.446 8 L N -2.748 118.502 121.223 0.043 0.000 2.095 8 L HA -0.333 3.983 4.340 -0.040 0.000 0.204 8 L C 2.163 178.977 176.870 -0.092 0.000 1.080 8 L CA 2.684 57.479 54.840 -0.074 0.000 0.759 8 L CB -0.376 41.553 42.059 -0.216 0.000 0.914 8 L HN 0.217 8.339 8.230 0.071 0.151 0.439 9 F N -1.728 118.254 119.950 0.052 0.000 2.102 9 F HA -0.362 4.219 4.527 0.090 0.000 0.298 9 F C 2.186 178.041 175.800 0.091 0.000 1.105 9 F CA 4.535 62.579 58.000 0.073 0.000 1.239 9 F CB -0.474 38.555 39.000 0.049 0.000 0.991 9 F HN -0.936 7.499 8.300 0.225 0.000 0.474 10 L N -1.249 120.124 121.223 0.250 0.000 2.012 10 L HA -0.478 3.950 4.340 0.147 0.000 0.210 10 L C 2.291 179.227 176.870 0.110 0.000 1.073 10 L CA 2.814 57.743 54.840 0.149 0.000 0.748 10 L CB -0.287 41.835 42.059 0.106 0.000 0.891 10 L HN -0.177 8.214 8.230 0.267 0.000 0.431 11 G N -2.013 106.845 108.800 0.097 0.000 2.476 11 G HA2 -0.401 3.584 3.960 0.042 0.000 0.218 11 G HA3 -0.401 3.598 3.960 0.066 0.000 0.218 11 G C 0.732 175.684 174.900 0.087 0.000 1.164 11 G CA 1.992 47.134 45.100 0.070 0.000 0.768 11 G HN -0.423 7.925 8.290 0.097 0.000 0.560 12 F N 0.782 120.731 119.950 -0.002 0.000 2.317 12 F HA 0.046 4.570 4.527 -0.005 0.000 0.293 12 F C 1.383 177.198 175.800 0.026 0.000 1.085 12 F CA 1.727 59.727 58.000 -0.001 0.000 1.390 12 F CB 1.524 40.509 39.000 -0.025 0.000 1.077 12 F HN -0.854 7.590 8.300 0.239 0.000 0.517 13 L N -1.582 119.782 121.223 0.235 0.000 2.450 13 L HA -0.259 4.201 4.340 0.201 0.000 0.224 13 L C 2.024 178.892 176.870 -0.002 0.000 1.149 13 L CA 2.137 57.068 54.840 0.152 0.000 0.816 13 L CB -1.540 40.632 42.059 0.187 0.000 0.932 13 L HN 0.516 8.920 8.230 0.290 0.000 0.449 14 G N -3.546 105.228 108.800 -0.044 0.000 2.920 14 G HA2 -0.118 3.819 3.960 -0.038 0.000 0.208 14 G HA3 -0.118 3.815 3.960 -0.046 0.000 0.208 14 G C -0.416 174.398 174.900 -0.143 0.000 1.159 14 G CA 0.624 45.684 45.100 -0.066 0.000 0.784 14 G HN -0.358 7.859 8.290 -0.018 0.062 0.535 15 A N 1.374 124.024 122.820 -0.283 0.000 1.943 15 A HA -0.116 4.059 4.320 -0.243 0.000 0.213 15 A C 1.047 178.479 177.584 -0.254 0.000 1.181 15 A CA 2.348 54.173 52.037 -0.353 0.000 0.653 15 A CB -0.189 18.381 19.000 -0.717 0.000 0.833 15 A HN 0.158 7.895 8.150 -0.347 0.205 0.451 16 A N -1.670 121.011 122.820 -0.231 0.000 1.877 16 A HA -0.303 3.961 4.320 -0.092 0.000 0.216 16 A C 2.094 179.643 177.584 -0.058 0.000 1.186 16 A CA 3.132 55.111 52.037 -0.098 0.000 0.620 16 A CB -0.719 18.270 19.000 -0.020 0.000 0.822 16 A HN -0.500 7.479 8.150 -0.285 0.000 0.443 17 G N -3.839 104.931 108.800 -0.050 0.000 2.408 17 G HA2 -0.324 3.625 3.960 -0.019 0.000 0.217 17 G HA3 -0.324 3.622 3.960 -0.024 0.000 0.217 17 G C 1.390 176.268 174.900 -0.037 0.000 1.150 17 G CA 1.746 46.828 45.100 -0.030 0.000 0.776 17 G HN -0.248 8.007 8.290 -0.057 0.000 0.542 18 S N 0.983 116.651 115.700 -0.054 0.000 2.453 18 S HA -0.195 4.252 4.470 -0.037 0.000 0.231 18 S C 1.536 176.108 174.600 -0.047 0.000 1.005 18 S CA 2.985 61.156 58.200 -0.050 0.000 0.949 18 S CB 0.026 63.187 63.200 -0.065 0.000 0.774 18 S HN -0.538 7.729 8.310 -0.071 0.000 0.510 19 T N 3.461 117.982 114.554 -0.055 0.000 2.976 19 T HA -0.076 4.250 4.350 -0.039 0.000 0.257 19 T C 0.864 175.548 174.700 -0.026 0.000 1.051 19 T CA 3.394 65.468 62.100 -0.043 0.000 1.141 19 T CB 0.258 69.094 68.868 -0.053 0.000 0.881 19 T HN -0.524 7.535 8.240 -0.067 0.140 0.461 20 M N 1.094 120.680 119.600 -0.023 0.000 2.562 20 M HA -0.023 4.452 4.480 -0.009 0.000 0.257 20 M C 1.083 177.377 176.300 -0.011 0.000 1.099 20 M CA 1.735 57.028 55.300 -0.012 0.000 1.099 20 M CB 0.313 32.909 32.600 -0.007 0.000 1.427 20 M HN -0.331 7.942 8.290 -0.030 0.000 0.489 21 G N -1.940 106.851 108.800 -0.015 0.000 2.464 21 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.217 21 G HA3 -0.140 3.812 3.960 -0.014 0.000 0.217 21 G C -0.248 174.646 174.900 -0.011 0.000 1.138 21 G CA 0.844 45.937 45.100 -0.012 0.000 0.793 21 G HN -0.170 8.055 8.290 -0.021 0.053 0.539 22 A N 0.797 123.609 122.820 -0.013 0.000 1.968 22 A HA -0.204 4.110 4.320 -0.010 0.000 0.217 22 A C 0.373 177.952 177.584 -0.008 0.000 1.169 22 A CA 2.079 54.109 52.037 -0.011 0.000 0.638 22 A CB -0.481 18.512 19.000 -0.013 0.000 0.812 22 A HN -0.771 7.348 8.150 -0.016 0.021 0.446 23 A N -4.510 118.306 122.820 -0.007 0.000 2.239 23 A HA -0.087 4.231 4.320 -0.004 0.000 0.209 23 A C 1.163 178.745 177.584 -0.003 0.000 1.171 23 A CA 1.024 53.058 52.037 -0.004 0.000 0.768 23 A CB -0.668 18.330 19.000 -0.003 0.000 0.790 23 A HN -0.206 7.921 8.150 -0.008 0.017 0.478 24 S N -0.965 114.733 115.700 -0.004 0.000 2.930 24 S HA -0.133 4.336 4.470 -0.002 0.000 0.257 24 S C -0.666 173.932 174.600 -0.003 0.000 1.208 24 S CA -0.573 57.625 58.200 -0.003 0.000 1.233 24 S CB -1.093 62.105 63.200 -0.004 0.000 0.900 24 S HN -0.593 7.496 8.310 -0.006 0.217 0.472 25 M N 0.495 120.093 119.600 -0.003 0.000 3.994 25 M HA -0.324 4.154 4.480 -0.002 0.000 0.157 25 M C 0.303 176.602 176.300 -0.003 0.000 1.524 25 M CA 0.852 56.150 55.300 -0.002 0.000 1.081 25 M CB -1.336 31.263 32.600 -0.002 0.000 1.342 25 M HN -0.123 8.046 8.290 -0.003 0.120 0.250 26 T N -2.521 112.031 114.554 -0.003 0.000 3.228 26 T HA -0.258 4.089 4.350 -0.004 0.000 0.261 26 T C 0.527 175.225 174.700 -0.003 0.000 1.171 26 T CA 0.225 62.322 62.100 -0.004 0.000 1.056 26 T CB 0.449 69.314 68.868 -0.004 0.000 0.938 26 T HN 0.192 8.430 8.240 -0.003 0.000 0.539 27 L N 0.754 121.975 121.223 -0.003 0.000 1.910 27 L HA -0.212 4.127 4.340 -0.002 0.000 0.221 27 L C 1.130 177.998 176.870 -0.002 0.000 1.084 27 L CA 2.252 57.091 54.840 -0.002 0.000 0.779 27 L CB -0.028 42.030 42.059 -0.002 0.000 0.888 27 L HN -0.233 7.867 8.230 -0.002 0.128 0.432 28 T N -7.861 106.692 114.554 -0.002 0.000 3.266 28 T HA 0.009 4.358 4.350 -0.002 0.000 0.264 28 T C -1.005 173.694 174.700 -0.002 0.000 0.839 28 T CA -0.329 61.769 62.100 -0.002 0.000 0.828 28 T CB 1.079 69.946 68.868 -0.002 0.000 1.255 28 T HN -0.076 8.163 8.240 -0.002 0.000 0.652 29 V N 0.895 120.808 119.914 -0.002 0.000 2.901 29 V HA -0.102 4.017 4.120 -0.001 0.000 0.307 29 V C -0.251 175.842 176.094 -0.002 0.000 1.084 29 V CA 0.489 62.788 62.300 -0.002 0.000 1.184 29 V CB 0.548 32.371 31.823 -0.001 0.000 0.941 29 V HN -0.488 7.701 8.190 -0.002 0.000 0.493 30 Q N 5.082 124.881 119.800 -0.002 0.000 1.615 30 Q HA -0.205 4.134 4.340 -0.002 0.000 0.457 30 Q C 0.087 176.086 176.000 -0.002 0.000 0.949 30 Q CA 1.275 57.076 55.803 -0.002 0.000 0.901 30 Q CB 0.217 28.954 28.738 -0.002 0.000 0.929 30 Q HN 0.345 8.614 8.270 -0.001 0.000 0.395 31 A N 0.000 122.819 122.820 -0.001 0.000 2.254 31 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 31 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 31 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 31 A HN 0.000 8.149 8.150 -0.001 0.000 0.486