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 1qky_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEAIRcTGTK DcYIPcRYIT GcFNSRcINK ScKcYGcT 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 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 E N 1.219 121.410 120.200 -0.014 0.000 2.274 2 E HA 0.260 4.603 4.350 -0.012 0.000 0.269 2 E C -0.740 175.850 176.600 -0.017 0.000 0.891 2 E CA 0.044 56.435 56.400 -0.014 0.000 0.784 2 E CB 0.676 30.368 29.700 -0.014 0.000 1.225 2 E HN 0.142 8.492 8.360 -0.017 0.000 0.412 3 A N 2.507 125.317 122.820 -0.017 0.000 6.182 3 A HA -0.215 4.093 4.320 -0.020 0.000 0.285 3 A C -1.037 176.535 177.584 -0.021 0.000 1.979 3 A CA 0.978 53.003 52.037 -0.020 0.000 0.740 3 A CB -0.313 18.674 19.000 -0.023 0.000 1.172 3 A HN 0.387 8.528 8.150 -0.015 0.000 0.388 4 I N -0.673 119.882 120.570 -0.025 0.000 2.534 4 I HA 0.192 4.347 4.170 -0.025 0.000 0.288 4 I C -0.933 175.165 176.117 -0.031 0.000 1.077 4 I CA -1.179 60.105 61.300 -0.026 0.000 1.051 4 I CB 2.548 40.534 38.000 -0.022 0.000 1.234 4 I HN 0.212 8.406 8.210 -0.028 0.000 0.425 5 R N 5.381 125.862 120.500 -0.032 0.000 2.902 5 R HA 0.747 5.170 4.340 -0.037 -0.105 0.258 5 R C -0.845 175.430 176.300 -0.041 0.000 1.071 5 R CA -1.813 54.265 56.100 -0.036 0.000 1.024 5 R CB 3.443 33.724 30.300 -0.032 0.000 1.184 5 R HN 0.240 8.491 8.270 -0.032 0.000 0.492 6 c N -2.207 116.365 118.600 -0.047 0.000 2.686 6 c HA 0.478 5.014 4.570 -0.057 0.000 0.318 6 c C 0.345 174.401 174.090 -0.058 0.000 1.160 6 c CA -1.769 54.524 56.329 -0.059 0.000 1.396 6 c CB 2.620 45.084 42.510 -0.075 0.000 1.924 6 c HN 0.702 8.906 8.230 -0.044 0.000 0.471 7 T N 1.873 116.391 114.554 -0.059 0.000 2.759 7 T HA -0.282 4.041 4.350 -0.044 0.000 0.269 7 T C 0.276 174.939 174.700 -0.062 0.000 1.042 7 T CA 3.446 65.513 62.100 -0.054 0.000 1.140 7 T CB 0.226 69.064 68.868 -0.049 0.000 0.864 7 T HN 0.556 8.910 8.240 -0.059 -0.149 0.455 8 G N -2.107 106.640 108.800 -0.088 0.000 2.495 8 G HA2 0.131 4.036 3.960 -0.093 0.000 0.294 8 G HA3 0.131 4.044 3.960 -0.079 0.000 0.294 8 G C -1.074 173.726 174.900 -0.167 0.000 1.397 8 G CA 0.006 45.045 45.100 -0.101 0.000 0.790 8 G HN -1.032 7.187 8.290 -0.103 0.009 0.486 9 T N 0.529 114.974 114.554 -0.181 0.000 2.592 9 T HA -0.508 3.713 4.350 -0.215 0.000 0.267 9 T C 1.875 176.160 174.700 -0.692 0.000 1.060 9 T CA 4.351 66.279 62.100 -0.286 0.000 1.167 9 T CB 0.115 68.887 68.868 -0.161 0.000 0.863 9 T HN 0.083 8.249 8.240 -0.123 0.000 0.431 10 K N -3.476 116.538 120.400 -0.643 0.000 2.283 10 K HA -0.242 2.855 4.320 -2.037 0.000 0.202 10 K C 1.382 177.661 176.600 -0.534 0.000 1.048 10 K CA 2.458 58.222 56.287 -0.871 0.000 0.948 10 K CB -0.535 31.787 32.500 -0.297 0.000 0.742 10 K HN 0.007 8.040 8.250 -0.361 0.000 0.458 11 D N -0.901 119.310 120.400 -0.315 0.000 2.149 11 D HA -0.054 4.529 4.640 -0.096 0.000 0.201 11 D C 1.772 177.988 176.300 -0.138 0.000 0.972 11 D CA 2.804 56.709 54.000 -0.159 0.000 0.835 11 D CB 0.766 41.502 40.800 -0.106 0.000 0.966 11 D HN -0.616 7.427 8.370 -0.301 0.147 0.476 12 c N 1.600 120.079 118.600 -0.202 0.000 2.410 12 c HA -0.236 4.295 4.570 -0.065 0.000 0.281 12 c C 1.974 176.062 174.090 -0.004 0.000 1.318 12 c CA 2.376 58.642 56.329 -0.106 0.000 1.776 12 c CB -2.197 40.244 42.510 -0.115 0.000 1.942 12 c HN -0.407 7.565 8.230 -0.285 0.087 0.508 13 Y N -1.755 118.461 120.300 -0.142 0.000 2.256 13 Y HA -0.262 4.039 4.550 -0.415 0.000 0.288 13 Y C 2.696 178.563 175.900 -0.054 0.000 1.155 13 Y CA 0.851 58.817 58.100 -0.223 0.000 1.203 13 Y CB -2.147 36.208 38.460 -0.176 0.000 0.980 13 Y HN -0.705 7.367 8.280 -0.303 0.026 0.530 14 I N -0.708 119.955 120.570 0.155 0.000 2.072 14 I HA -0.333 3.961 4.170 0.206 0.000 0.235 14 I C -0.807 175.402 176.117 0.154 0.000 1.058 14 I CA 5.794 67.186 61.300 0.153 0.000 1.320 14 I CB -2.698 35.359 38.000 0.095 0.000 1.047 14 I HN 0.064 8.190 8.210 0.098 0.144 0.397 15 P HA -0.139 4.356 4.420 0.125 0.000 0.220 15 P C 1.501 178.859 177.300 0.097 0.000 1.148 15 P CA 2.583 65.735 63.100 0.085 0.000 0.803 15 P CB -0.782 30.929 31.700 0.018 0.000 0.782 16 c N 0.057 118.695 118.600 0.062 0.000 2.442 16 c HA -0.272 4.315 4.570 0.028 0.000 0.279 16 c C 2.342 176.471 174.090 0.064 0.000 1.237 16 c CA 3.651 60.001 56.329 0.034 0.000 1.722 16 c CB -1.517 40.977 42.510 -0.027 0.000 2.056 16 c HN 0.148 8.391 8.230 0.052 0.017 0.469 17 R N -1.096 119.457 120.500 0.089 0.000 2.189 17 R HA -0.261 4.188 4.340 0.081 -0.060 0.223 17 R C 2.537 178.887 176.300 0.083 0.000 1.092 17 R CA 2.809 58.971 56.100 0.102 0.000 0.989 17 R CB -0.299 30.094 30.300 0.155 0.000 0.876 17 R HN 0.099 8.312 8.270 0.089 0.110 0.457 18 Y N -0.929 119.394 120.300 0.038 0.000 2.243 18 Y HA -0.237 4.333 4.550 0.033 0.000 0.293 18 Y C 1.224 177.137 175.900 0.020 0.000 1.124 18 Y CA 3.736 61.853 58.100 0.029 0.000 1.159 18 Y CB 0.710 39.184 38.460 0.024 0.000 1.008 18 Y HN 0.051 8.388 8.280 0.270 0.105 0.527 19 I N -2.207 118.469 120.570 0.177 0.000 2.731 19 I HA -0.252 3.989 4.170 0.117 0.000 0.235 19 I C 1.556 177.707 176.117 0.057 0.000 1.064 19 I CA 1.963 63.327 61.300 0.107 0.000 1.439 19 I CB 0.400 38.450 38.000 0.083 0.000 1.255 19 I HN -0.019 8.183 8.210 0.173 0.111 0.446 20 T N -0.748 113.834 114.554 0.046 0.000 2.803 20 T HA -0.234 4.132 4.350 0.027 0.000 0.269 20 T C 1.434 176.153 174.700 0.031 0.000 1.052 20 T CA 3.397 65.517 62.100 0.033 0.000 1.136 20 T CB 0.330 69.215 68.868 0.027 0.000 0.864 20 T HN -0.248 8.023 8.240 0.051 0.000 0.467 21 G N 1.366 110.186 108.800 0.032 0.000 2.990 21 G HA2 -0.402 3.563 3.960 0.008 0.000 0.225 21 G HA3 -0.402 3.775 3.960 0.002 -0.216 0.225 21 G C -0.010 174.921 174.900 0.052 0.000 1.304 21 G CA 0.984 46.096 45.100 0.021 0.000 0.816 21 G HN 0.024 8.323 8.290 0.044 0.017 0.528 22 c N 1.417 120.052 118.600 0.058 0.000 2.727 22 c HA -0.059 4.568 4.570 0.096 0.000 0.401 22 c C 0.760 174.924 174.090 0.124 0.000 1.294 22 c CA 0.608 56.991 56.329 0.090 0.000 2.134 22 c CB -0.353 42.203 42.510 0.076 0.000 2.724 22 c HN -0.331 7.831 8.230 0.045 0.095 0.677 23 F N 3.303 123.244 119.950 -0.014 0.000 2.274 23 F HA -0.166 4.338 4.527 -0.038 0.000 0.288 23 F C -0.022 175.766 175.800 -0.020 0.000 1.069 23 F CA 2.336 60.306 58.000 -0.050 0.000 1.343 23 F CB 0.987 39.914 39.000 -0.121 0.000 1.089 23 F HN 0.318 8.773 8.300 0.259 0.000 0.517 24 N N 0.481 119.273 118.700 0.153 0.000 2.355 24 N HA -0.255 4.575 4.740 0.151 0.000 0.282 24 N C -1.971 173.643 175.510 0.173 0.000 1.374 24 N CA 0.837 53.976 53.050 0.149 0.000 0.929 24 N CB -0.612 37.971 38.487 0.161 0.000 1.278 24 N HN -0.222 8.297 8.380 0.232 0.000 0.491 25 S N 2.844 118.600 115.700 0.093 0.000 2.651 25 S HA 0.800 5.477 4.470 0.117 -0.137 0.279 25 S C -1.021 173.680 174.600 0.169 0.000 1.148 25 S CA -0.939 57.322 58.200 0.102 0.000 0.837 25 S CB 3.607 66.797 63.200 -0.016 0.000 1.138 25 S HN -0.339 7.949 8.310 -0.037 0.000 0.478 26 R N -0.975 119.572 120.500 0.078 0.000 2.643 26 R HA 0.365 4.770 4.340 0.109 0.000 0.269 26 R C -2.407 173.890 176.300 -0.004 0.000 1.037 26 R CA -1.169 54.976 56.100 0.075 0.000 0.894 26 R CB 4.468 34.839 30.300 0.120 0.000 1.238 26 R HN 0.752 8.916 8.270 -0.009 0.101 0.459 27 c N 3.459 122.054 118.600 -0.009 0.000 2.319 27 c HA 0.729 5.468 4.570 -0.041 -0.194 0.335 27 c C -0.231 173.847 174.090 -0.021 0.000 1.274 27 c CA -0.662 55.649 56.329 -0.031 0.000 1.806 27 c CB 0.165 42.648 42.510 -0.044 0.000 2.329 27 c HN 0.502 8.737 8.230 0.009 0.000 0.524 28 I N 4.639 125.192 120.570 -0.029 0.000 2.607 28 I HA 0.278 4.440 4.170 -0.014 0.000 0.290 28 I C -1.310 174.792 176.117 -0.025 0.000 1.129 28 I CA -1.231 60.055 61.300 -0.022 0.000 1.042 28 I CB 2.824 40.809 38.000 -0.025 0.000 1.242 28 I HN 0.919 8.993 8.210 -0.038 0.113 0.421 29 N N 8.572 127.261 118.700 -0.019 0.000 2.705 29 N HA -0.379 4.351 4.740 -0.016 0.000 0.255 29 N C 0.199 175.695 175.510 -0.023 0.000 1.008 29 N CA 1.280 54.318 53.050 -0.019 0.000 0.742 29 N CB -1.451 37.025 38.487 -0.018 0.000 0.906 29 N HN 0.662 9.033 8.380 -0.015 0.000 0.541 30 K N -8.357 112.028 120.400 -0.026 0.000 3.445 30 K HA -0.550 3.750 4.320 -0.034 0.000 0.316 30 K C -1.636 174.943 176.600 -0.035 0.000 1.278 30 K CA 1.782 58.051 56.287 -0.031 0.000 0.976 30 K CB -0.469 32.015 32.500 -0.028 0.000 1.238 30 K HN 0.286 8.522 8.250 -0.024 0.000 0.430 31 S N -1.735 113.943 115.700 -0.035 0.000 2.480 31 S HA 0.375 4.957 4.470 -0.037 -0.135 0.286 31 S C -0.101 174.471 174.600 -0.047 0.000 1.180 31 S CA -0.156 58.021 58.200 -0.039 0.000 1.075 31 S CB 1.464 64.642 63.200 -0.037 0.000 0.996 31 S HN -0.300 7.773 8.310 -0.033 0.218 0.487 32 c N 6.495 125.066 118.600 -0.048 0.000 2.676 32 c HA 0.089 4.780 4.570 -0.053 -0.153 0.416 32 c C -0.250 173.798 174.090 -0.071 0.000 1.299 32 c CA 0.956 57.253 56.329 -0.053 0.000 2.048 32 c CB -0.076 42.408 42.510 -0.043 0.000 2.713 32 c HN 0.301 8.386 8.230 -0.043 0.119 0.624 33 K N 1.991 122.332 120.400 -0.099 0.000 2.601 33 K HA 0.348 4.586 4.320 -0.137 0.000 0.249 33 K C -1.276 175.207 176.600 -0.195 0.000 0.966 33 K CA -1.843 54.345 56.287 -0.166 0.000 0.827 33 K CB 2.548 34.910 32.500 -0.230 0.000 1.178 33 K HN 0.797 8.995 8.250 -0.086 0.000 0.437 34 c N 4.545 123.055 118.600 -0.151 0.000 2.350 34 c HA 0.529 5.196 4.570 -0.043 -0.122 0.348 34 c C 1.223 175.235 174.090 -0.129 0.000 1.260 34 c CA -0.832 55.444 56.329 -0.088 0.000 1.966 34 c CB -0.149 42.349 42.510 -0.020 0.000 2.380 34 c HN 0.585 8.741 8.230 -0.125 0.000 0.535 35 Y N 2.174 122.475 120.300 0.002 0.000 2.519 35 Y HA -0.091 4.464 4.550 0.008 0.000 0.287 35 Y C 0.861 176.768 175.900 0.012 0.000 1.128 35 Y CA 1.325 59.431 58.100 0.009 0.000 1.282 35 Y CB 0.249 38.718 38.460 0.015 0.000 1.027 35 Y HN 0.882 9.218 8.280 0.277 0.110 0.551 36 G N -3.163 105.730 108.800 0.156 0.000 2.416 36 G HA2 -0.306 3.709 3.960 0.092 0.000 0.203 36 G HA3 -0.306 3.698 3.960 0.073 0.000 0.203 36 G C -2.479 172.486 174.900 0.108 0.000 1.227 36 G CA -0.799 44.362 45.100 0.102 0.000 1.041 36 G HN -0.748 7.610 8.290 0.160 0.028 0.546 37 c N 1.045 119.693 118.600 0.080 0.000 2.656 37 c HA 0.156 4.779 4.570 0.089 0.000 0.391 37 c C 0.958 175.085 174.090 0.061 0.000 1.300 37 c CA -0.727 55.645 56.329 0.071 0.000 2.302 37 c CB -0.323 42.215 42.510 0.046 0.000 2.655 37 c HN 0.286 8.555 8.230 0.065 0.000 0.656 38 T N 0.000 114.583 114.554 0.048 0.000 0.000 38 T HA 0.000 4.354 4.350 0.007 0.000 0.000 38 T CA 0.000 62.110 62.100 0.017 0.000 0.000 38 T CB 0.000 68.872 68.868 0.006 0.000 0.000 38 T HN 0.000 8.271 8.240 0.052 0.000 0.000