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 1tt3_7_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAKcSK LMYDccTGSc RSGKc 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 4.581 4.570 0.018 0.000 0.325 1 c C 0.000 174.099 174.090 0.014 0.000 1.270 1 c CA 0.000 56.339 56.329 0.017 0.000 1.963 1 c CB 0.000 42.524 42.510 0.023 0.000 2.134 2 K N 1.450 121.861 120.400 0.018 0.000 2.443 2 K HA 0.259 4.586 4.320 0.011 0.000 0.252 2 K C 0.235 176.845 176.600 0.017 0.000 0.933 2 K CA -1.260 55.036 56.287 0.015 0.000 0.792 2 K CB 3.261 35.770 32.500 0.014 0.000 1.185 2 K HN 0.142 8.355 8.250 0.024 0.051 0.425 3 G N 1.453 110.261 108.800 0.013 0.000 2.744 3 G HA2 -0.277 3.690 3.960 0.012 0.000 0.257 3 G HA3 -0.277 3.688 3.960 0.010 0.000 0.257 3 G C -1.181 173.727 174.900 0.014 0.000 1.244 3 G CA -0.343 44.764 45.100 0.012 0.000 0.916 3 G HN 0.171 8.467 8.290 0.011 0.000 0.564 4 K N 0.589 120.997 120.400 0.012 0.000 2.416 4 K HA -0.371 3.959 4.320 0.016 0.000 0.283 4 K C 0.659 177.266 176.600 0.011 0.000 1.037 4 K CA 1.605 57.900 56.287 0.012 0.000 0.995 4 K CB -0.504 32.001 32.500 0.010 0.000 0.938 4 K HN -0.040 8.216 8.250 0.010 0.000 0.475 5 G N 5.990 114.797 108.800 0.012 0.000 2.259 5 G HA2 -0.374 3.628 3.960 0.010 0.000 0.217 5 G HA3 -0.374 3.591 3.960 0.008 0.000 0.217 5 G C -1.353 173.553 174.900 0.010 0.000 1.001 5 G CA -0.350 44.756 45.100 0.010 0.000 0.627 5 G HN 0.448 8.597 8.290 0.015 0.150 0.501 6 A N 1.677 124.504 122.820 0.011 0.000 2.286 6 A HA 0.214 4.539 4.320 0.008 0.000 0.286 6 A C -0.420 177.171 177.584 0.011 0.000 1.097 6 A CA -1.306 50.736 52.037 0.010 0.000 0.821 6 A CB 1.097 20.103 19.000 0.009 0.000 1.076 6 A HN -0.529 7.548 8.150 0.012 0.081 0.490 7 K N -0.882 119.523 120.400 0.008 0.000 2.611 7 K HA -0.129 4.399 4.320 0.006 -0.205 0.280 7 K C -0.026 176.579 176.600 0.010 0.000 0.964 7 K CA 1.035 57.325 56.287 0.006 0.000 1.029 7 K CB -0.838 31.663 32.500 0.002 0.000 0.862 7 K HN 0.088 8.342 8.250 0.006 0.000 0.501 8 c N -1.952 116.654 118.600 0.010 0.000 3.108 8 c HA 0.410 4.990 4.570 0.018 0.000 0.321 8 c C -0.814 173.271 174.090 -0.007 0.000 1.357 8 c CA -2.725 53.613 56.329 0.015 0.000 1.562 8 c CB 3.092 45.625 42.510 0.038 0.000 2.003 8 c HN -0.278 7.956 8.230 0.007 0.000 0.460 9 S N 1.167 116.850 115.700 -0.027 0.000 2.756 9 S HA 0.216 4.646 4.470 -0.067 0.000 0.303 9 S C 0.165 174.664 174.600 -0.170 0.000 1.135 9 S CA -0.359 57.786 58.200 -0.091 0.000 1.066 9 S CB 1.124 64.253 63.200 -0.118 0.000 1.008 9 S HN 0.274 8.581 8.310 -0.005 0.000 0.482 10 K N 6.470 126.801 120.400 -0.116 0.000 2.211 10 K HA -0.156 4.168 4.320 0.006 0.000 0.204 10 K C -0.016 176.371 176.600 -0.354 0.000 1.047 10 K CA 2.650 58.871 56.287 -0.109 0.000 0.935 10 K CB -0.129 32.355 32.500 -0.027 0.000 0.728 10 K HN 0.633 8.840 8.250 -0.071 0.000 0.452 11 L N -8.842 112.171 121.223 -0.351 0.000 3.073 11 L HA 0.371 4.450 4.340 -0.436 0.000 0.242 11 L C -0.671 175.912 176.870 -0.479 0.000 1.317 11 L CA -0.005 54.601 54.840 -0.390 0.000 1.081 11 L CB -0.374 41.577 42.059 -0.180 0.000 1.456 11 L HN -0.580 7.479 8.230 -0.240 0.027 0.525 12 M N -1.067 118.052 119.600 -0.802 0.000 1.588 12 M HA -0.034 4.251 4.480 -0.325 0.000 0.257 12 M C -1.116 174.957 176.300 -0.379 0.000 0.907 12 M CA 1.127 56.152 55.300 -0.459 0.000 0.975 12 M CB 2.705 35.179 32.600 -0.211 0.000 1.934 12 M HN -0.223 7.246 8.290 -1.244 0.074 0.724 13 Y N -3.789 116.511 120.300 -0.000 0.000 3.305 13 Y HA -0.330 4.220 4.550 -0.000 0.000 0.209 13 Y C -0.712 175.188 175.900 -0.000 0.000 1.354 13 Y CA -0.272 57.828 58.100 -0.000 0.000 1.392 13 Y CB -3.262 35.198 38.460 -0.000 0.000 1.446 13 Y HN 0.387 8.210 8.280 -0.558 0.123 0.553 14 D N 0.165 120.607 120.400 0.068 0.000 2.934 14 D HA 0.031 4.703 4.640 0.054 0.000 0.237 14 D C -1.197 175.133 176.300 0.051 0.000 1.158 14 D CA 0.857 54.885 54.000 0.047 0.000 0.971 14 D CB -1.634 39.172 40.800 0.010 0.000 1.123 14 D HN 0.078 8.456 8.370 0.014 0.000 0.467 15 c N -0.270 118.373 118.600 0.072 0.000 2.301 15 c HA 0.529 5.315 4.570 0.039 -0.192 0.313 15 c C 1.190 175.303 174.090 0.039 0.000 1.121 15 c CA -0.880 55.480 56.329 0.051 0.000 1.507 15 c CB -1.137 41.409 42.510 0.060 0.000 1.975 15 c HN 0.043 8.250 8.230 0.102 0.084 0.425 16 c N 4.773 123.390 118.600 0.028 0.000 2.366 16 c HA -0.300 4.283 4.570 0.022 0.000 0.271 16 c C 0.709 174.810 174.090 0.017 0.000 1.152 16 c CA 1.881 58.223 56.329 0.021 0.000 1.809 16 c CB -0.722 41.797 42.510 0.015 0.000 2.107 16 c HN 0.792 9.036 8.230 0.026 0.001 0.455 17 T N 0.635 115.198 114.554 0.016 0.000 3.427 17 T HA 0.037 4.392 4.350 0.008 0.000 0.306 17 T C -0.746 173.960 174.700 0.010 0.000 1.733 17 T CA -0.066 62.040 62.100 0.010 0.000 1.599 17 T CB -0.775 68.098 68.868 0.008 0.000 0.964 17 T HN -0.215 8.032 8.240 0.018 0.004 0.701 18 G N 3.410 112.217 108.800 0.012 0.000 2.291 18 G HA2 -0.010 3.946 3.960 -0.006 0.000 0.249 18 G HA3 -0.010 3.956 3.960 0.009 0.000 0.249 18 G C -2.863 172.050 174.900 0.022 0.000 1.340 18 G CA -0.361 44.743 45.100 0.007 0.000 1.017 18 G HN -0.443 7.856 8.290 0.015 0.000 0.470 19 S N -1.726 113.991 115.700 0.029 0.000 2.900 19 S HA 0.301 4.848 4.470 0.128 0.000 0.320 19 S C -1.453 173.208 174.600 0.102 0.000 1.130 19 S CA -1.832 56.416 58.200 0.080 0.000 0.863 19 S CB 2.216 65.421 63.200 0.010 0.000 1.295 19 S HN -0.064 8.257 8.310 0.018 0.000 0.596 20 c N 0.486 119.185 118.600 0.165 0.000 2.604 20 c HA -0.014 4.602 4.570 0.077 0.000 0.396 20 c C -0.062 174.072 174.090 0.074 0.000 1.282 20 c CA 0.209 56.603 56.329 0.108 0.000 2.292 20 c CB -0.348 42.231 42.510 0.116 0.000 2.633 20 c HN 0.433 8.834 8.230 0.286 0.000 0.620 21 R N 7.300 127.829 120.500 0.047 0.000 2.985 21 R HA 0.141 4.502 4.340 0.036 0.000 0.259 21 R C -0.788 175.527 176.300 0.025 0.000 1.815 21 R CA 0.382 56.502 56.100 0.034 0.000 1.278 21 R CB 1.042 31.357 30.300 0.025 0.000 1.403 21 R HN 0.220 8.432 8.270 0.042 0.083 0.534 22 S N 4.010 119.725 115.700 0.024 0.000 3.672 22 S HA -0.315 4.165 4.470 0.016 0.000 0.319 22 S C 0.501 175.110 174.600 0.014 0.000 1.151 22 S CA 0.734 58.944 58.200 0.017 0.000 0.911 22 S CB -0.946 62.262 63.200 0.013 0.000 0.939 22 S HN 0.830 9.157 8.310 0.030 0.000 0.524 23 G N -2.758 106.051 108.800 0.016 0.000 2.258 23 G HA2 -0.516 3.449 3.960 0.007 0.000 0.233 23 G HA3 -0.516 3.449 3.960 0.007 0.000 0.233 23 G C -1.654 173.253 174.900 0.012 0.000 1.006 23 G CA 0.111 45.217 45.100 0.010 0.000 0.620 23 G HN -0.119 8.166 8.290 0.021 0.018 0.511 24 K N 0.955 121.364 120.400 0.015 0.000 2.221 24 K HA 0.433 4.851 4.320 0.013 -0.091 0.258 24 K C 0.025 176.638 176.600 0.021 0.000 0.944 24 K CA -1.609 54.687 56.287 0.015 0.000 0.823 24 K CB 1.729 34.236 32.500 0.012 0.000 1.113 24 K HN -0.616 7.459 8.250 0.016 0.185 0.431 25 c N 0.000 118.614 118.600 0.023 0.000 0.000 25 c HA 0.000 4.736 4.570 0.040 -0.142 0.000 25 c CA 0.000 56.347 56.329 0.029 0.000 0.000 25 c CB 0.000 42.526 42.510 0.026 0.000 0.000 25 c HN 0.000 8.095 8.230 0.019 0.146 0.000