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 2e2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGcLPHNRFc NALSGPRccS GLKcKELSIW DSRcL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 G N 2.105 110.909 108.800 0.007 0.000 2.679 2 G HA2 -0.191 3.771 3.960 0.003 0.000 0.214 2 G HA3 -0.191 3.772 3.960 0.005 0.000 0.214 2 G C 0.263 175.164 174.900 0.002 0.000 1.315 2 G CA -0.103 44.999 45.100 0.004 0.000 0.836 2 G HN -0.014 8.281 8.290 0.008 0.000 0.580 3 c N -1.861 116.741 118.600 0.004 0.000 2.551 3 c HA 0.205 4.846 4.570 -0.005 -0.074 0.377 3 c C -0.652 173.438 174.090 0.000 0.000 1.622 3 c CA -2.431 53.898 56.329 -0.000 0.000 1.980 3 c CB 0.670 43.183 42.510 0.004 0.000 1.946 3 c HN -0.251 7.983 8.230 0.007 0.000 0.525 4 L N 1.886 123.105 121.223 -0.007 0.000 2.264 4 L HA 0.500 4.838 4.340 -0.004 0.000 0.289 4 L C -2.290 174.585 176.870 0.009 0.000 1.044 4 L CA -3.677 51.157 54.840 -0.009 0.000 0.807 4 L CB 0.062 42.097 42.059 -0.041 0.000 1.192 4 L HN 0.027 8.160 8.230 -0.011 0.091 0.425 5 P HA -0.010 4.446 4.420 0.061 0.000 0.269 5 P C -0.941 176.400 177.300 0.068 0.000 1.209 5 P CA -0.549 62.582 63.100 0.053 0.000 0.776 5 P CB 0.643 32.374 31.700 0.052 0.000 0.876 6 H N 3.286 122.363 119.070 0.012 0.000 2.998 6 H HA -0.508 4.054 4.556 0.010 0.000 0.353 6 H C 0.821 176.164 175.328 0.024 0.000 1.099 6 H CA 3.101 59.158 56.048 0.014 0.000 1.393 6 H CB 0.832 30.601 29.762 0.012 0.000 1.343 6 H HN 0.028 8.424 8.280 0.193 0.000 0.609 7 N N 0.931 119.318 118.700 -0.522 0.000 2.857 7 N HA -0.478 4.173 4.740 -0.257 -0.065 0.242 7 N C -0.438 175.046 175.510 -0.043 0.000 0.983 7 N CA 2.193 55.130 53.050 -0.189 0.000 0.934 7 N CB -0.242 38.281 38.487 0.059 0.000 1.115 7 N HN 0.230 7.866 8.380 -1.240 0.000 0.593 8 R N -0.986 119.497 120.500 -0.029 0.000 2.615 8 R HA -0.013 4.370 4.340 0.071 0.000 0.270 8 R C -1.546 174.798 176.300 0.074 0.000 1.081 8 R CA -1.202 54.923 56.100 0.041 0.000 1.154 8 R CB 1.034 31.355 30.300 0.035 0.000 1.063 8 R HN -0.505 7.609 8.270 -0.062 0.118 0.519 9 F N 4.071 124.007 119.950 -0.023 0.000 2.487 9 F HA 0.051 4.567 4.527 -0.019 0.000 0.364 9 F C -0.657 175.135 175.800 -0.013 0.000 1.126 9 F CA -0.255 57.735 58.000 -0.017 0.000 1.135 9 F CB -0.163 38.831 39.000 -0.009 0.000 1.127 9 F HN 0.044 8.493 8.300 0.248 0.000 0.559 10 c N 5.436 123.714 118.600 -0.537 0.000 2.364 10 c HA 0.151 4.514 4.570 -0.345 0.000 0.356 10 c C -1.238 172.420 174.090 -0.721 0.000 1.201 10 c CA -2.892 53.151 56.329 -0.476 0.000 2.227 10 c CB 2.387 44.745 42.510 -0.253 0.000 2.387 10 c HN -0.243 7.756 8.230 -0.385 0.000 0.546 11 N N 3.612 122.046 118.700 -0.443 0.000 2.621 11 N HA 0.118 4.600 4.740 -0.430 0.000 0.237 11 N C -0.245 175.161 175.510 -0.173 0.000 0.997 11 N CA -0.681 52.170 53.050 -0.332 0.000 0.918 11 N CB 0.662 39.031 38.487 -0.196 0.000 1.122 11 N HN 0.029 8.228 8.380 -0.300 0.000 0.510 12 A N 4.035 126.769 122.820 -0.144 0.000 2.076 12 A HA -0.232 4.039 4.320 -0.081 0.000 0.220 12 A C -0.124 177.429 177.584 -0.051 0.000 1.160 12 A CA 2.334 54.322 52.037 -0.080 0.000 0.653 12 A CB 0.181 19.147 19.000 -0.056 0.000 0.801 12 A HN 0.394 8.441 8.150 -0.171 0.000 0.455 13 L N -3.066 118.131 121.223 -0.043 0.000 2.428 13 L HA 0.157 4.488 4.340 -0.015 0.000 0.190 13 L C -0.762 176.097 176.870 -0.020 0.000 1.255 13 L CA 0.108 54.937 54.840 -0.018 0.000 0.848 13 L CB 0.415 42.477 42.059 0.004 0.000 1.088 13 L HN -0.492 7.662 8.230 -0.055 0.044 0.500 14 S N -0.157 115.535 115.700 -0.014 0.000 2.437 14 S HA 0.150 4.614 4.470 -0.010 0.000 0.305 14 S C -0.855 173.732 174.600 -0.022 0.000 1.109 14 S CA -0.507 57.688 58.200 -0.009 0.000 1.099 14 S CB 0.679 63.884 63.200 0.008 0.000 1.004 14 S HN -0.323 7.983 8.310 -0.006 0.000 0.475 15 G N 3.133 111.919 108.800 -0.024 0.000 2.375 15 G HA2 -0.187 3.764 3.960 -0.014 0.000 0.663 15 G HA3 -0.187 3.748 3.960 -0.041 0.000 0.663 15 G C -3.353 171.523 174.900 -0.040 0.000 1.391 15 G CA -0.845 44.237 45.100 -0.030 0.000 0.949 15 G HN 0.022 8.301 8.290 -0.019 0.000 0.646 16 P HA 0.062 4.468 4.420 -0.024 0.000 0.272 16 P C -1.360 175.911 177.300 -0.048 0.000 1.243 16 P CA -0.216 62.865 63.100 -0.031 0.000 0.803 16 P CB 0.549 32.237 31.700 -0.021 0.000 0.974 17 R N -3.335 117.141 120.500 -0.039 0.000 2.919 17 R HA 0.321 4.620 4.340 -0.068 0.000 0.260 17 R C -0.635 175.645 176.300 -0.035 0.000 1.067 17 R CA -1.758 54.314 56.100 -0.047 0.000 1.003 17 R CB 1.593 31.870 30.300 -0.038 0.000 1.192 17 R HN -0.195 8.058 8.270 -0.028 0.000 0.488 18 c N -0.980 117.599 118.600 -0.036 0.000 2.657 18 c HA 0.047 4.846 4.570 -0.012 -0.237 0.404 18 c C 1.123 175.211 174.090 -0.003 0.000 1.291 18 c CA 1.175 57.495 56.329 -0.016 0.000 2.218 18 c CB -1.413 41.088 42.510 -0.016 0.000 2.687 18 c HN 0.293 8.495 8.230 -0.047 0.000 0.634 19 c N 3.590 122.195 118.600 0.008 0.000 2.672 19 c HA 0.224 4.796 4.570 0.004 0.000 0.317 19 c C -0.481 173.618 174.090 0.015 0.000 2.142 19 c CA -0.407 55.928 56.329 0.010 0.000 1.910 19 c CB 1.558 44.075 42.510 0.012 0.000 1.919 19 c HN 0.665 8.904 8.230 0.015 0.000 0.515 20 S N 1.586 117.295 115.700 0.014 0.000 2.562 20 S HA -0.183 4.295 4.470 0.014 0.000 0.281 20 S C 1.150 175.764 174.600 0.023 0.000 1.333 20 S CA 1.872 60.081 58.200 0.015 0.000 1.052 20 S CB -0.112 63.094 63.200 0.010 0.000 0.884 20 S HN 0.225 8.541 8.310 0.011 0.000 0.506 21 G N 3.731 112.547 108.800 0.027 0.000 2.254 21 G HA2 -0.299 3.676 3.960 0.024 0.000 0.225 21 G HA3 -0.299 3.677 3.960 0.027 0.000 0.225 21 G C -1.622 173.322 174.900 0.073 0.000 1.003 21 G CA -0.044 45.077 45.100 0.034 0.000 0.622 21 G HN 0.328 8.631 8.290 0.023 0.000 0.507 22 L N -2.652 118.621 121.223 0.083 0.000 2.333 22 L HA 0.349 4.814 4.340 0.209 0.000 0.263 22 L C -2.277 174.624 176.870 0.051 0.000 1.014 22 L CA -1.599 53.319 54.840 0.130 0.000 0.820 22 L CB 2.366 44.515 42.059 0.150 0.000 1.352 22 L HN -0.730 7.455 8.230 0.055 0.077 0.421 23 K N -1.885 118.529 120.400 0.023 0.000 2.502 23 K HA 0.244 4.557 4.320 -0.011 0.000 0.257 23 K C -1.668 174.905 176.600 -0.044 0.000 0.938 23 K CA -1.129 55.153 56.287 -0.009 0.000 0.819 23 K CB 4.137 36.639 32.500 0.004 0.000 1.333 23 K HN 0.231 8.496 8.250 0.025 0.000 0.434 24 c N 4.447 123.015 118.600 -0.053 0.000 2.383 24 c HA 0.144 4.801 4.570 -0.095 -0.144 0.350 24 c C 0.221 174.280 174.090 -0.052 0.000 1.173 24 c CA -0.368 55.915 56.329 -0.075 0.000 1.645 24 c CB -1.903 40.550 42.510 -0.094 0.000 2.221 24 c HN 0.554 8.758 8.230 -0.044 0.000 0.528 25 K N 8.217 128.590 120.400 -0.045 0.000 2.172 25 K HA 0.142 4.452 4.320 -0.017 0.000 0.276 25 K C -1.182 175.414 176.600 -0.006 0.000 1.013 25 K CA -0.535 55.740 56.287 -0.020 0.000 0.913 25 K CB 2.463 34.956 32.500 -0.013 0.000 1.055 25 K HN 0.662 8.787 8.250 -0.062 0.088 0.461 26 E N 6.700 126.900 120.200 0.001 0.000 2.259 26 E HA -0.038 4.436 4.350 0.034 -0.104 0.281 26 E C -0.593 176.025 176.600 0.030 0.000 1.027 26 E CA 0.194 56.605 56.400 0.018 0.000 0.838 26 E CB 0.355 30.053 29.700 -0.003 0.000 1.066 26 E HN 0.505 8.862 8.360 -0.006 0.000 0.401 27 L N 7.071 128.336 121.223 0.070 0.000 2.513 27 L HA 0.077 4.447 4.340 0.051 0.000 0.222 27 L C -0.518 176.384 176.870 0.054 0.000 1.096 27 L CA 0.708 55.594 54.840 0.077 0.000 0.857 27 L CB 1.356 43.490 42.059 0.126 0.000 1.026 27 L HN 1.320 9.463 8.230 0.106 0.151 0.469 28 S N -3.462 112.249 115.700 0.018 0.000 2.715 28 S HA 0.088 4.457 4.470 -0.168 0.000 0.284 28 S C 0.302 174.723 174.600 -0.298 0.000 1.216 28 S CA -0.441 57.658 58.200 -0.168 0.000 0.970 28 S CB 0.674 63.740 63.200 -0.223 0.000 1.273 28 S HN -0.590 7.751 8.310 0.051 0.000 0.509 29 I N 2.640 122.795 120.570 -0.692 0.000 2.252 29 I HA -0.157 3.806 4.170 -0.345 0.000 0.245 29 I C 0.106 176.010 176.117 -0.354 0.000 1.102 29 I CA 2.069 63.004 61.300 -0.609 0.000 1.385 29 I CB 0.386 37.866 38.000 -0.867 0.000 1.064 29 I HN 0.362 7.961 8.210 -1.017 0.000 0.414 30 W N -5.993 115.331 121.300 0.040 0.000 2.145 30 W HA 0.200 4.897 4.660 0.063 0.000 0.370 30 W C -1.844 174.737 176.519 0.103 0.000 0.850 30 W CA -2.300 55.082 57.345 0.062 0.000 2.615 30 W CB 0.049 29.539 29.460 0.050 0.000 1.376 30 W HN -0.575 6.956 8.180 -1.081 0.000 0.654 31 D N 2.462 123.202 120.400 0.567 0.000 2.686 31 D HA 0.277 5.230 4.640 0.521 0.000 0.249 31 D C -1.875 174.606 176.300 0.302 0.000 1.260 31 D CA -0.063 54.227 54.000 0.482 0.000 0.910 31 D CB 2.306 43.399 40.800 0.489 0.000 1.323 31 D HN -0.725 7.841 8.370 0.325 0.000 0.561 32 S N 4.072 119.965 115.700 0.321 0.000 2.541 32 S HA 0.842 5.538 4.470 0.091 -0.171 0.280 32 S C -1.234 173.409 174.600 0.072 0.000 1.112 32 S CA -0.802 57.462 58.200 0.107 0.000 0.925 32 S CB 3.586 66.773 63.200 -0.021 0.000 1.067 32 S HN 0.348 9.002 8.310 0.574 0.000 0.479 33 R N 0.567 121.080 120.500 0.022 0.000 2.740 33 R HA 0.411 4.912 4.340 -0.016 -0.171 0.273 33 R C -1.340 174.903 176.300 -0.096 0.000 0.998 33 R CA -1.506 54.593 56.100 -0.001 0.000 0.900 33 R CB 4.999 35.338 30.300 0.066 0.000 1.223 33 R HN 0.901 9.075 8.270 0.008 0.101 0.466 34 c N 2.523 121.035 118.600 -0.147 0.000 2.648 34 c HA 0.274 4.833 4.570 -0.143 -0.075 0.406 34 c C -0.817 173.058 174.090 -0.358 0.000 1.406 34 c CA 2.380 58.585 56.329 -0.207 0.000 1.610 34 c CB -2.510 39.881 42.510 -0.199 0.000 2.451 34 c HN 0.468 8.626 8.230 -0.120 0.000 0.608 35 L N 0.000 121.102 121.223 -0.202 0.000 0.000 35 L HA 0.000 4.214 4.340 -0.211 0.000 0.000 35 L CA 0.000 54.764 54.840 -0.126 0.000 0.000 35 L CB 0.000 42.012 42.059 -0.078 0.000 0.000 35 L HN 0.000 8.013 8.230 -0.116 0.147 0.000