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 1dkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGcIKNGGRc NASAGPPYcc SSYcFQIAGQ SYGVcKNR 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 4.387 4.320 0.112 0.000 0.244 1 A C 0.000 177.703 177.584 0.198 0.000 1.274 1 A CA 0.000 52.151 52.037 0.190 0.000 0.836 1 A CB 0.000 19.117 19.000 0.195 0.000 0.831 2 G N -1.475 107.397 108.800 0.119 0.000 2.636 2 G HA2 0.322 4.340 3.960 0.095 0.000 0.246 2 G HA3 0.322 4.319 3.960 0.062 0.000 0.246 2 G C -0.780 174.172 174.900 0.087 0.000 1.216 2 G CA -0.326 44.830 45.100 0.092 0.000 0.854 2 G HN -0.063 8.282 8.290 0.092 0.000 0.572 3 c N -3.159 115.482 118.600 0.068 0.000 3.320 3 c HA 0.271 4.834 4.570 -0.012 0.000 0.335 3 c C -2.108 172.000 174.090 0.030 0.000 1.430 3 c CA -1.345 55.004 56.329 0.033 0.000 1.271 3 c CB 2.250 44.806 42.510 0.075 0.000 1.609 3 c HN 0.071 8.341 8.230 0.067 0.000 0.457 4 I N 0.349 120.930 120.570 0.019 0.000 2.466 4 I HA 0.137 4.322 4.170 0.026 0.000 0.289 4 I C -1.062 175.075 176.117 0.032 0.000 1.026 4 I CA -0.353 60.962 61.300 0.024 0.000 1.078 4 I CB 3.324 41.334 38.000 0.017 0.000 1.249 4 I HN 0.088 8.301 8.210 0.005 0.000 0.429 5 K N 6.752 127.171 120.400 0.032 0.000 2.021 5 K HA -0.288 4.060 4.320 0.047 0.000 0.205 5 K C -0.557 176.057 176.600 0.024 0.000 1.047 5 K CA 3.154 59.461 56.287 0.034 0.000 0.943 5 K CB 0.525 33.041 32.500 0.027 0.000 0.725 5 K HN 0.394 8.661 8.250 0.029 0.000 0.439 6 N N -2.436 116.272 118.700 0.014 0.000 3.331 6 N HA -0.064 4.674 4.740 -0.004 0.000 0.303 6 N C -0.646 174.871 175.510 0.011 0.000 1.326 6 N CA -0.239 52.813 53.050 0.004 0.000 1.207 6 N CB -1.656 36.829 38.487 -0.002 0.000 1.477 6 N HN -0.136 8.252 8.380 0.014 0.000 0.541 7 G N -0.879 107.935 108.800 0.024 0.000 2.614 7 G HA2 -0.191 3.793 3.960 0.041 0.000 0.223 7 G HA3 -0.191 3.783 3.960 0.023 0.000 0.223 7 G C -1.531 173.390 174.900 0.036 0.000 1.171 7 G CA -0.221 44.898 45.100 0.032 0.000 0.938 7 G HN -0.602 7.646 8.290 0.032 0.061 0.561 8 G N -0.750 108.077 108.800 0.046 0.000 2.437 8 G HA2 0.146 4.116 3.960 0.016 0.000 0.319 8 G HA3 0.146 4.201 3.960 0.024 -0.081 0.319 8 G C -1.795 173.126 174.900 0.035 0.000 1.158 8 G CA -1.322 43.795 45.100 0.029 0.000 0.899 8 G HN -0.450 7.877 8.290 0.062 0.000 0.502 9 R N 1.656 122.162 120.500 0.010 0.000 2.393 9 R HA 0.627 5.136 4.340 0.056 -0.136 0.310 9 R C -0.493 175.799 176.300 -0.013 0.000 0.968 9 R CA -1.091 55.022 56.100 0.021 0.000 0.867 9 R CB 1.504 31.814 30.300 0.018 0.000 1.124 9 R HN 0.090 8.353 8.270 -0.011 0.000 0.450 10 c N 3.098 121.699 118.600 0.001 0.000 3.285 10 c HA 0.425 4.958 4.570 -0.062 0.000 0.320 10 c C -2.771 171.305 174.090 -0.022 0.000 1.411 10 c CA -2.429 53.878 56.329 -0.036 0.000 1.429 10 c CB 3.966 46.445 42.510 -0.052 0.000 1.812 10 c HN 1.043 9.181 8.230 0.036 0.114 0.454 11 N N -0.237 118.439 118.700 -0.039 0.000 2.621 11 N HA 0.340 5.243 4.740 -0.039 -0.187 0.271 11 N C 0.252 175.732 175.510 -0.051 0.000 1.181 11 N CA 0.425 53.453 53.050 -0.036 0.000 0.805 11 N CB 2.859 41.338 38.487 -0.014 0.000 1.351 11 N HN 0.139 8.488 8.380 -0.051 0.000 0.539 12 A N 4.583 127.357 122.820 -0.076 0.000 2.167 12 A HA 0.059 4.341 4.320 -0.063 0.000 0.214 12 A C 0.312 177.858 177.584 -0.063 0.000 1.151 12 A CA 2.043 54.034 52.037 -0.077 0.000 0.735 12 A CB -0.027 18.905 19.000 -0.112 0.000 0.802 12 A HN 0.968 9.498 8.150 -0.096 -0.437 0.467 13 S N -2.178 113.487 115.700 -0.058 0.000 2.503 13 S HA -0.032 4.410 4.470 -0.046 0.000 0.217 13 S C 0.420 175.004 174.600 -0.026 0.000 0.999 13 S CA 1.325 59.499 58.200 -0.044 0.000 0.914 13 S CB 0.412 63.586 63.200 -0.044 0.000 0.782 13 S HN -0.165 8.052 8.310 -0.060 0.057 0.520 14 A N 0.908 123.715 122.820 -0.022 0.000 2.749 14 A HA 0.311 4.625 4.320 -0.010 0.000 0.299 14 A C -1.043 176.535 177.584 -0.010 0.000 1.105 14 A CA -0.543 51.487 52.037 -0.012 0.000 0.987 14 A CB -0.398 18.599 19.000 -0.006 0.000 1.180 14 A HN -0.744 7.354 8.150 -0.027 0.036 0.528 15 G N -0.340 108.452 108.800 -0.013 0.000 2.799 15 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.271 15 G HA3 -0.194 3.766 3.960 0.001 0.000 0.271 15 G C -2.230 172.667 174.900 -0.005 0.000 1.067 15 G CA -0.925 44.172 45.100 -0.005 0.000 1.251 15 G HN -0.337 7.942 8.290 -0.018 0.000 0.560 16 P HA 0.266 4.739 4.420 -0.029 -0.071 0.269 16 P C -1.557 175.754 177.300 0.018 0.000 1.252 16 P CA -1.211 61.880 63.100 -0.016 0.000 0.780 16 P CB -0.287 31.394 31.700 -0.031 0.000 0.829 17 P HA -0.003 4.500 4.420 0.140 0.000 0.207 17 P C -1.818 175.623 177.300 0.236 0.000 1.212 17 P CA 0.912 64.091 63.100 0.130 0.000 0.914 17 P CB 0.665 32.432 31.700 0.112 0.000 0.750 18 Y N -5.762 114.540 120.300 0.003 0.000 2.465 18 Y HA 0.059 4.611 4.550 0.003 0.000 0.323 18 Y C -2.553 173.357 175.900 0.017 0.000 1.191 18 Y CA -1.641 56.464 58.100 0.008 0.000 1.082 18 Y CB -0.440 38.026 38.460 0.010 0.000 1.334 18 Y HN -0.646 7.475 8.280 -0.266 0.000 0.449 19 c N 1.685 120.286 118.600 0.002 0.000 2.478 19 c HA 0.117 4.587 4.570 -0.167 0.000 0.379 19 c C 1.029 175.168 174.090 0.081 0.000 1.470 19 c CA -0.626 55.679 56.329 -0.040 0.000 2.066 19 c CB 0.978 43.506 42.510 0.031 0.000 2.001 19 c HN 0.109 8.399 8.230 0.099 0.000 0.550 20 c N 1.558 120.198 118.600 0.066 0.000 2.467 20 c HA -0.070 4.590 4.570 0.149 0.000 0.279 20 c C 0.666 174.824 174.090 0.113 0.000 1.347 20 c CA 2.023 58.415 56.329 0.106 0.000 1.748 20 c CB -0.054 42.496 42.510 0.066 0.000 1.977 20 c HN 0.781 9.032 8.230 0.035 0.000 0.501 21 S N -2.403 113.364 115.700 0.112 0.000 2.741 21 S HA 0.089 4.614 4.470 0.092 0.000 0.247 21 S C -0.656 174.027 174.600 0.138 0.000 1.050 21 S CA 0.244 58.509 58.200 0.108 0.000 1.025 21 S CB -0.857 62.395 63.200 0.087 0.000 0.897 21 S HN 0.225 8.603 8.310 0.114 0.000 0.508 22 S N -0.425 115.361 115.700 0.143 0.000 2.929 22 S HA -0.400 4.144 4.470 0.123 0.000 0.271 22 S C -1.514 173.181 174.600 0.159 0.000 1.295 22 S CA 2.053 60.335 58.200 0.136 0.000 1.277 22 S CB -0.621 62.650 63.200 0.118 0.000 1.557 22 S HN -0.101 8.234 8.310 0.144 0.061 0.666 23 Y N -0.676 119.656 120.300 0.053 0.000 2.420 23 Y HA 0.198 4.787 4.550 0.064 0.000 0.334 23 Y C -2.030 173.910 175.900 0.067 0.000 1.094 23 Y CA -0.110 58.028 58.100 0.063 0.000 1.126 23 Y CB 3.095 41.593 38.460 0.062 0.000 1.217 23 Y HN -0.797 7.550 8.280 0.265 0.092 0.462 24 c N 6.672 125.026 118.600 -0.410 0.000 2.705 24 c HA 0.297 4.987 4.570 0.048 -0.091 0.369 24 c C -2.250 171.714 174.090 -0.210 0.000 1.069 24 c CA -1.195 55.042 56.329 -0.152 0.000 1.260 24 c CB 0.953 43.383 42.510 -0.133 0.000 1.764 24 c HN 0.302 7.890 8.230 -1.070 0.000 0.469 25 F N 8.939 128.812 119.950 -0.127 0.000 2.334 25 F HA 0.205 4.635 4.527 -0.162 0.000 0.367 25 F C -2.153 173.574 175.800 -0.122 0.000 1.115 25 F CA -0.262 57.689 58.000 -0.080 0.000 1.116 25 F CB 2.543 41.619 39.000 0.127 0.000 1.230 25 F HN 1.258 9.630 8.300 0.295 0.105 0.484 26 Q N 8.039 127.599 119.800 -0.401 0.000 2.394 26 Q HA 0.811 5.070 4.340 -0.448 -0.188 0.273 26 Q C -1.646 174.040 176.000 -0.522 0.000 1.089 26 Q CA -1.919 53.627 55.803 -0.428 0.000 0.812 26 Q CB 3.994 32.543 28.738 -0.315 0.000 1.353 26 Q HN 0.201 8.149 8.270 -0.538 0.000 0.438 27 I N -0.187 120.017 120.570 -0.610 0.000 2.957 27 I HA 0.465 4.429 4.170 -0.343 0.000 0.310 27 I C -0.895 175.043 176.117 -0.299 0.000 1.063 27 I CA -2.380 58.678 61.300 -0.405 0.000 1.033 27 I CB 2.372 40.196 38.000 -0.292 0.000 1.230 27 I HN -0.004 7.642 8.210 -0.941 0.000 0.447 28 A N 1.942 124.663 122.820 -0.164 0.000 2.666 28 A HA 0.228 4.488 4.320 -0.099 0.000 0.312 28 A C -1.031 176.540 177.584 -0.022 0.000 1.471 28 A CA 0.282 52.265 52.037 -0.090 0.000 1.134 28 A CB -1.179 17.778 19.000 -0.072 0.000 1.129 28 A HN 0.420 8.482 8.150 -0.147 0.000 0.539 29 G N 1.806 110.621 108.800 0.024 0.000 4.105 29 G HA2 -0.039 3.959 3.960 0.063 0.000 0.172 29 G HA3 -0.039 4.016 3.960 0.158 0.000 0.172 29 G C -0.027 174.956 174.900 0.139 0.000 1.315 29 G CA 1.125 46.286 45.100 0.102 0.000 0.994 29 G HN 0.000 8.289 8.290 -0.002 0.000 0.441 30 Q N 0.403 120.370 119.800 0.277 0.000 2.194 30 Q HA 0.194 4.609 4.340 0.125 0.000 0.214 30 Q C -0.066 176.079 176.000 0.242 0.000 0.838 30 Q CA -0.949 54.995 55.803 0.234 0.000 0.972 30 Q CB 0.883 29.736 28.738 0.191 0.000 1.131 30 Q HN 0.051 8.602 8.270 0.469 0.000 0.498 31 S N -1.636 114.169 115.700 0.175 0.000 3.886 31 S HA -0.321 4.132 4.470 -0.029 0.000 0.398 31 S C -1.881 172.796 174.600 0.128 0.000 0.931 31 S CA 0.619 58.858 58.200 0.064 0.000 1.217 31 S CB -1.176 62.054 63.200 0.050 0.000 0.874 31 S HN 0.175 8.506 8.310 0.128 0.056 0.521 32 Y N -4.542 115.747 120.300 -0.018 0.000 2.457 32 Y HA 0.580 5.123 4.550 -0.012 0.000 0.343 32 Y C -2.206 173.691 175.900 -0.004 0.000 0.994 32 Y CA -2.910 55.185 58.100 -0.008 0.000 1.031 32 Y CB 2.272 40.734 38.460 0.004 0.000 1.246 32 Y HN -0.826 7.284 8.280 -0.284 0.000 0.449 33 G N 0.600 109.404 108.800 0.007 0.000 2.519 33 G HA2 0.610 4.634 3.960 -0.128 0.000 0.307 33 G HA3 0.610 4.524 3.960 -0.077 0.000 0.307 33 G C -2.624 172.333 174.900 0.097 0.000 1.266 33 G CA -1.414 43.664 45.100 -0.037 0.000 0.970 33 G HN 0.507 8.846 8.290 0.082 0.000 0.481 34 V N -2.493 117.514 119.914 0.154 0.000 2.555 34 V HA 1.014 5.397 4.120 0.129 -0.185 0.302 34 V C -0.736 175.468 176.094 0.183 0.000 1.038 34 V CA -4.208 58.194 62.300 0.170 0.000 0.887 34 V CB 1.587 33.533 31.823 0.205 0.000 0.991 34 V HN 0.868 9.076 8.190 0.185 0.093 0.434 35 c N 7.219 125.900 118.600 0.135 0.000 2.459 35 c HA 0.695 5.514 4.570 0.202 -0.127 0.374 35 c C 0.092 174.302 174.090 0.200 0.000 1.241 35 c CA -0.551 55.878 56.329 0.167 0.000 2.352 35 c CB 0.909 43.469 42.510 0.084 0.000 2.490 35 c HN 1.075 9.189 8.230 0.096 0.174 0.583 36 K N -0.439 120.131 120.400 0.284 0.000 2.373 36 K HA 0.581 5.137 4.320 0.061 -0.199 0.274 36 K C -1.441 175.206 176.600 0.077 0.000 1.024 36 K CA -1.314 55.044 56.287 0.119 0.000 0.867 36 K CB 4.298 36.802 32.500 0.006 0.000 1.524 36 K HN -0.140 8.231 8.250 0.396 0.117 0.406 37 N N -0.785 117.882 118.700 -0.055 0.000 2.332 37 N HA -0.017 4.735 4.740 0.020 0.000 0.282 37 N C -0.988 174.477 175.510 -0.074 0.000 1.288 37 N CA 1.117 54.144 53.050 -0.039 0.000 0.949 37 N CB 0.644 39.092 38.487 -0.067 0.000 1.108 37 N HN 0.210 8.525 8.380 -0.107 0.000 0.542 38 R N 0.000 120.478 120.500 -0.036 0.000 0.000 38 R HA 0.000 4.301 4.340 -0.066 0.000 0.000 38 R CA 0.000 56.094 56.100 -0.009 0.000 0.000 38 R CB 0.000 30.355 30.300 0.091 0.000 0.000 38 R HN 0.000 8.257 8.270 -0.022 0.000 0.000