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 3kyy_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE DATA SEQUENCE KLED 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.041 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.628 32.600 0.047 0.000 1.302 1 A N 0.842 123.721 122.820 0.098 0.000 2.264 1 A HA 0.809 5.133 4.320 0.007 0.000 0.304 1 A C -0.969 176.698 177.584 0.137 0.000 1.100 1 A CA -0.407 51.680 52.037 0.084 0.000 0.839 1 A CB 0.757 19.826 19.000 0.114 0.000 1.121 1 A HN 0.599 nan 8.150 nan 0.000 0.496 2 K N -0.276 120.143 120.400 0.031 0.000 2.316 2 K HA 0.484 4.808 4.320 0.007 0.000 0.251 2 K C -1.993 174.617 176.600 0.016 0.000 0.934 2 K CA -0.129 56.215 56.287 0.095 0.000 0.802 2 K CB 1.938 34.438 32.500 -0.001 0.000 1.171 2 K HN 0.678 nan 8.250 nan 0.000 0.426 3 W N 2.510 123.847 121.300 0.062 0.000 2.883 3 W HA 0.463 5.135 4.660 0.021 0.000 0.335 3 W C -0.620 176.022 176.519 0.204 0.000 1.083 3 W CA -0.626 56.761 57.345 0.070 0.000 1.233 3 W CB 1.177 30.593 29.460 -0.073 0.000 1.412 3 W HN 0.323 nan 8.180 nan 0.000 0.490 4 V N 3.775 123.872 119.914 0.305 0.000 2.532 4 V HA 0.394 4.519 4.120 0.007 0.000 0.295 4 V C -0.494 175.559 176.094 -0.069 0.000 1.041 4 V CA -0.848 61.541 62.300 0.150 0.000 0.926 4 V CB 0.976 32.816 31.823 0.029 0.000 0.992 4 V HN 0.555 nan 8.190 nan 0.000 0.457 5 C N 7.015 126.109 119.300 -0.343 0.000 2.555 5 C HA 0.178 4.643 4.460 0.007 0.000 0.385 5 C C 1.350 176.153 174.990 -0.313 0.000 1.296 5 C CA -0.449 58.077 59.018 -0.820 0.000 1.757 5 C CB -0.535 26.874 27.740 -0.551 0.000 2.445 5 C HN 0.885 nan 8.230 nan 0.000 0.571 6 K N 4.144 124.393 120.400 -0.252 0.000 2.442 6 K HA -0.042 4.283 4.320 0.007 0.000 0.198 6 K C 1.524 178.077 176.600 -0.078 0.000 1.042 6 K CA 1.037 57.261 56.287 -0.105 0.000 0.958 6 K CB 0.092 32.560 32.500 -0.055 0.000 0.766 6 K HN 0.691 nan 8.250 nan 0.000 0.474 7 I N 0.277 120.789 120.570 -0.097 0.000 2.296 7 I HA -0.169 4.005 4.170 0.007 0.000 0.242 7 I C 2.426 178.522 176.117 -0.034 0.000 1.087 7 I CA 1.117 62.386 61.300 -0.052 0.000 1.393 7 I CB -1.001 36.971 38.000 -0.047 0.000 1.093 7 I HN 0.292 nan 8.210 nan 0.000 0.421 8 C N -0.838 118.442 119.300 -0.032 0.000 3.230 8 C HA 0.658 5.123 4.460 0.007 0.000 0.300 8 C C 1.748 176.760 174.990 0.036 0.000 1.292 8 C CA 0.179 59.202 59.018 0.009 0.000 1.707 8 C CB 0.148 27.902 27.740 0.024 0.000 2.181 8 C HN 0.676 nan 8.230 nan 0.000 0.655 9 G N 0.112 108.928 108.800 0.027 0.000 2.175 9 G HA2 -0.290 3.675 3.960 0.007 0.000 0.244 9 G HA3 -0.290 3.675 3.960 0.007 0.000 0.244 9 G C -0.108 174.853 174.900 0.102 0.000 0.982 9 G CA 0.306 45.432 45.100 0.042 0.000 0.641 9 G HN 1.014 nan 8.290 nan 0.000 0.527 10 Y N 1.967 122.295 120.300 0.046 0.000 2.702 10 Y HA 0.421 4.974 4.550 0.006 0.000 0.336 10 Y C 0.424 176.449 175.900 0.208 0.000 1.235 10 Y CA -0.321 57.859 58.100 0.134 0.000 1.492 10 Y CB 0.326 38.897 38.460 0.185 0.000 1.308 10 Y HN 0.129 nan 8.280 nan 0.000 0.589 11 I N 8.238 128.477 120.570 -0.551 0.000 2.330 11 I HA 0.052 4.227 4.170 0.007 0.000 0.289 11 I C -0.835 174.947 176.117 -0.558 0.000 1.001 11 I CA -0.882 60.226 61.300 -0.320 0.000 1.193 11 I CB 0.423 38.322 38.000 -0.168 0.000 1.345 11 I HN 0.643 nan 8.210 nan 0.000 0.461 12 Y N 6.107 126.384 120.300 -0.039 0.000 2.486 12 Y HA 0.202 4.765 4.550 0.023 0.000 0.348 12 Y C 0.061 176.051 175.900 0.150 0.000 1.000 12 Y CA -0.150 58.055 58.100 0.176 0.000 1.253 12 Y CB 0.354 39.052 38.460 0.398 0.000 1.140 12 Y HN 0.496 nan 8.280 nan 0.000 0.526 13 D N 5.315 125.397 120.400 -0.530 0.000 2.392 13 D HA 0.126 4.770 4.640 0.007 0.000 0.228 13 D C 0.515 176.472 176.300 -0.572 0.000 1.074 13 D CA -0.178 53.606 54.000 -0.359 0.000 0.838 13 D CB 1.045 41.721 40.800 -0.207 0.000 1.067 13 D HN 0.796 nan 8.370 nan 0.000 0.511 14 E N 1.912 121.924 120.200 -0.312 0.000 2.209 14 E HA -0.171 4.183 4.350 0.007 0.000 0.196 14 E C 0.657 177.182 176.600 -0.125 0.000 0.993 14 E CA 0.889 57.184 56.400 -0.174 0.000 0.819 14 E CB 0.331 30.087 29.700 0.094 0.000 0.745 14 E HN 0.522 nan 8.360 nan 0.000 0.477 15 D N -0.001 120.339 120.400 -0.101 0.000 2.219 15 D HA -0.081 4.563 4.640 0.007 0.000 0.205 15 D C 1.636 177.895 176.300 -0.069 0.000 0.970 15 D CA 0.996 54.960 54.000 -0.060 0.000 0.851 15 D CB 0.078 40.853 40.800 -0.042 0.000 0.943 15 D HN 0.182 nan 8.370 nan 0.000 0.488 16 A N 0.167 122.917 122.820 -0.116 0.000 2.044 16 A HA 0.441 4.765 4.320 0.007 0.000 0.213 16 A C 1.537 179.089 177.584 -0.053 0.000 1.169 16 A CA 1.195 53.187 52.037 -0.075 0.000 0.724 16 A CB -0.231 18.725 19.000 -0.073 0.000 0.840 16 A HN 0.285 nan 8.150 nan 0.000 0.463 17 G N -0.331 108.392 108.800 -0.130 0.000 2.564 17 G HA2 -0.206 3.759 3.960 0.007 0.000 0.273 17 G HA3 -0.206 3.759 3.960 0.007 0.000 0.273 17 G C -0.199 174.807 174.900 0.177 0.000 1.242 17 G CA 0.513 45.627 45.100 0.023 0.000 0.951 17 G HN 0.903 nan 8.290 nan 0.000 0.564 18 D N -0.165 120.391 120.400 0.260 0.000 2.978 18 D HA 0.454 5.098 4.640 0.007 0.000 0.268 18 D C -1.420 175.009 176.300 0.215 0.000 1.252 18 D CA -0.684 53.514 54.000 0.330 0.000 0.771 18 D CB 0.777 41.924 40.800 0.579 0.000 1.361 18 D HN 0.071 nan 8.370 nan 0.000 0.558 19 P HA -0.025 nan 4.420 nan 0.000 0.219 19 P C 0.819 178.172 177.300 0.088 0.000 1.150 19 P CA 0.723 63.882 63.100 0.097 0.000 0.814 19 P CB 0.429 32.172 31.700 0.071 0.000 0.787 20 D N -1.020 119.436 120.400 0.092 0.000 2.310 20 D HA -0.064 4.581 4.640 0.007 0.000 0.212 20 D C 0.800 177.138 176.300 0.063 0.000 0.965 20 D CA 0.893 54.933 54.000 0.067 0.000 0.879 20 D CB -0.466 40.369 40.800 0.059 0.000 0.921 20 D HN 0.211 nan 8.370 nan 0.000 0.510 21 N N -0.678 118.081 118.700 0.099 0.000 2.351 21 N HA 0.213 4.958 4.740 0.007 0.000 0.254 21 N C 0.754 176.338 175.510 0.122 0.000 1.241 21 N CA 0.277 53.384 53.050 0.094 0.000 0.883 21 N CB 1.657 40.200 38.487 0.093 0.000 1.202 21 N HN 0.098 nan 8.380 nan 0.000 0.512 22 G N 0.922 109.779 108.800 0.095 0.000 2.141 22 G HA2 -0.196 3.768 3.960 0.007 0.000 0.231 22 G HA3 -0.196 3.768 3.960 0.007 0.000 0.231 22 G C -0.276 174.663 174.900 0.065 0.000 0.984 22 G CA -0.342 44.799 45.100 0.070 0.000 0.660 22 G HN 0.231 nan 8.290 nan 0.000 0.525 23 I N 2.377 123.001 120.570 0.090 0.000 2.382 23 I HA 0.396 4.570 4.170 0.007 0.000 0.285 23 I C 0.992 177.146 176.117 0.063 0.000 1.007 23 I CA -0.940 60.394 61.300 0.057 0.000 1.142 23 I CB 0.890 38.926 38.000 0.060 0.000 1.289 23 I HN 0.353 nan 8.210 nan 0.000 0.453 24 S N 7.231 122.950 115.700 0.032 0.000 2.585 24 S HA 0.464 4.938 4.470 0.007 0.000 0.273 24 S C -2.601 172.016 174.600 0.028 0.000 1.339 24 S CA -1.073 57.144 58.200 0.029 0.000 1.028 24 S CB 0.416 63.625 63.200 0.014 0.000 0.906 24 S HN 0.338 nan 8.310 nan 0.000 0.528 25 P HA 0.243 nan 4.420 nan 0.000 0.265 25 P C 1.000 178.302 177.300 0.004 0.000 1.187 25 P CA 1.312 64.416 63.100 0.006 0.000 0.766 25 P CB 0.126 31.828 31.700 0.003 0.000 0.820 26 G N 1.767 110.566 108.800 -0.002 0.000 2.157 26 G HA2 -0.204 3.761 3.960 0.007 0.000 0.239 26 G HA3 -0.204 3.761 3.960 0.007 0.000 0.239 26 G C -0.019 174.891 174.900 0.017 0.000 0.982 26 G CA -0.285 44.819 45.100 0.007 0.000 0.650 26 G HN 0.572 nan 8.290 nan 0.000 0.527 27 T N 2.322 116.893 114.554 0.028 0.000 2.729 27 T HA 0.310 4.664 4.350 0.007 0.000 0.296 27 T C 0.548 175.282 174.700 0.056 0.000 0.928 27 T CA 0.047 62.156 62.100 0.014 0.000 1.045 27 T CB 0.748 69.604 68.868 -0.020 0.000 0.902 27 T HN 0.023 nan 8.240 nan 0.000 0.500 28 K N 2.980 123.391 120.400 0.019 0.000 2.355 28 K HA -0.004 4.320 4.320 0.007 0.000 0.270 28 K C 0.565 177.115 176.600 -0.084 0.000 1.003 28 K CA -0.289 56.033 56.287 0.058 0.000 0.957 28 K CB 0.744 33.277 32.500 0.056 0.000 0.939 28 K HN 0.511 nan 8.250 nan 0.000 0.482 29 F N 2.383 122.163 119.950 -0.284 0.000 2.120 29 F HA -0.223 4.311 4.527 0.011 0.000 0.300 29 F C 1.581 176.989 175.800 -0.653 0.000 1.095 29 F CA 1.841 59.353 58.000 -0.813 0.000 1.249 29 F CB 0.141 38.157 39.000 -1.641 0.000 0.995 29 F HN 0.641 nan 8.300 nan 0.000 0.480 30 E N 0.071 120.123 120.200 -0.247 0.000 2.333 30 E HA -0.177 4.177 4.350 0.007 0.000 0.198 30 E C 1.699 178.140 176.600 -0.265 0.000 1.007 30 E CA 1.346 57.620 56.400 -0.210 0.000 0.845 30 E CB -0.246 29.442 29.700 -0.019 0.000 0.766 30 E HN 0.583 nan 8.360 nan 0.000 0.507 31 E N -0.044 119.990 120.200 -0.277 0.000 2.474 31 E HA 0.068 4.422 4.350 0.007 0.000 0.194 31 E C -0.035 176.363 176.600 -0.336 0.000 1.041 31 E CA -0.197 56.060 56.400 -0.237 0.000 0.874 31 E CB 0.222 29.828 29.700 -0.156 0.000 0.914 31 E HN 0.218 nan 8.360 nan 0.000 0.498 32 L N 2.613 123.498 121.223 -0.562 0.000 2.456 32 L HA 0.112 4.456 4.340 0.007 0.000 0.272 32 L C -2.100 174.519 176.870 -0.418 0.000 1.189 32 L CA -1.921 52.523 54.840 -0.659 0.000 0.846 32 L CB -0.128 41.193 42.059 -1.230 0.000 1.111 32 L HN -0.223 nan 8.230 nan 0.000 0.475 33 P HA -0.031 nan 4.420 nan 0.000 0.268 33 P C -0.214 177.016 177.300 -0.117 0.000 1.208 33 P CA -0.053 62.967 63.100 -0.133 0.000 0.777 33 P CB 0.538 32.209 31.700 -0.048 0.000 0.875 34 D N 0.568 120.916 120.400 -0.087 0.000 2.218 34 D HA -0.141 4.504 4.640 0.007 0.000 0.204 34 D C 1.008 177.289 176.300 -0.032 0.000 0.976 34 D CA 1.321 55.278 54.000 -0.071 0.000 0.853 34 D CB -0.274 40.496 40.800 -0.050 0.000 0.939 34 D HN 0.513 nan 8.370 nan 0.000 0.481 35 D N -1.418 118.974 120.400 -0.013 0.000 2.342 35 D HA -0.074 4.570 4.640 0.007 0.000 0.221 35 D C 0.311 176.620 176.300 0.014 0.000 1.101 35 D CA -0.586 53.411 54.000 -0.005 0.000 0.837 35 D CB -0.913 39.877 40.800 -0.017 0.000 0.938 35 D HN 0.185 nan 8.370 nan 0.000 0.508 36 W N 2.370 123.565 121.300 -0.176 0.000 2.181 36 W HA 0.294 4.939 4.660 -0.024 0.000 0.335 36 W C -0.257 176.154 176.519 -0.179 0.000 1.310 36 W CA -0.228 56.996 57.345 -0.202 0.000 1.226 36 W CB 0.588 29.861 29.460 -0.312 0.000 1.155 36 W HN 0.043 nan 8.180 nan 0.000 0.565 37 V N 4.997 124.398 119.914 -0.855 0.000 3.141 37 V HA 0.428 4.552 4.120 0.007 0.000 0.312 37 V C -0.685 174.613 176.094 -1.328 0.000 1.157 37 V CA -1.491 60.369 62.300 -0.734 0.000 1.041 37 V CB 1.435 33.046 31.823 -0.353 0.000 1.071 37 V HN 0.442 nan 8.190 nan 0.000 0.441 38 C N 4.250 123.217 119.300 -0.556 0.000 2.523 38 C HA 0.160 4.625 4.460 0.007 0.000 0.406 38 C C -0.737 173.954 174.990 -0.498 0.000 1.449 38 C CA -0.611 58.210 59.018 -0.328 0.000 1.588 38 C CB 0.074 27.875 27.740 0.101 0.000 2.514 38 C HN 0.725 nan 8.230 nan 0.000 0.606 39 P HA -0.064 nan 4.420 nan 0.000 0.233 39 P C 1.314 178.430 177.300 -0.307 0.000 1.167 39 P CA 1.246 64.086 63.100 -0.433 0.000 0.770 39 P CB 0.036 31.519 31.700 -0.361 0.000 0.837 40 I N 0.096 120.480 120.570 -0.309 0.000 2.512 40 I HA -0.047 4.127 4.170 0.007 0.000 0.247 40 I C 2.535 178.590 176.117 -0.103 0.000 1.094 40 I CA 1.219 62.427 61.300 -0.154 0.000 1.427 40 I CB -1.547 36.406 38.000 -0.078 0.000 1.149 40 I HN 0.134 nan 8.210 nan 0.000 0.438 41 C N -0.480 118.763 119.300 -0.095 0.000 3.230 41 C HA 0.639 5.103 4.460 0.007 0.000 0.300 41 C C 1.734 176.682 174.990 -0.071 0.000 1.292 41 C CA 0.133 59.114 59.018 -0.062 0.000 1.707 41 C CB -0.006 27.713 27.740 -0.035 0.000 2.181 41 C HN 0.699 nan 8.230 nan 0.000 0.655 42 G N 1.136 109.870 108.800 -0.109 0.000 2.159 42 G HA2 0.091 4.055 3.960 0.007 0.000 0.256 42 G HA3 0.091 4.055 3.960 0.007 0.000 0.256 42 G C 0.299 175.161 174.900 -0.064 0.000 0.977 42 G CA 0.332 45.365 45.100 -0.113 0.000 0.652 42 G HN 1.584 nan 8.290 nan 0.000 0.531 43 A N 1.142 123.955 122.820 -0.011 0.000 2.462 43 A HA 0.645 4.969 4.320 0.007 0.000 0.243 43 A C -0.925 176.739 177.584 0.132 0.000 1.076 43 A CA -0.169 51.904 52.037 0.059 0.000 0.773 43 A CB 0.367 19.406 19.000 0.065 0.000 1.010 43 A HN 0.294 nan 8.150 nan 0.000 0.493 44 P HA 0.170 nan 4.420 nan 0.000 0.274 44 P C 0.214 177.721 177.300 0.344 0.000 1.256 44 P CA -0.339 62.857 63.100 0.160 0.000 0.795 44 P CB 0.562 32.326 31.700 0.107 0.000 1.038 45 K N 0.271 120.844 120.400 0.289 0.000 2.211 45 K HA -0.117 4.208 4.320 0.007 0.000 0.204 45 K C 1.978 178.869 176.600 0.485 0.000 1.047 45 K CA 1.942 58.458 56.287 0.383 0.000 0.935 45 K CB -0.573 31.953 32.500 0.043 0.000 0.728 45 K HN 0.546 nan 8.250 nan 0.000 0.452 46 S N 1.172 117.059 115.700 0.312 0.000 2.440 46 S HA -0.118 4.356 4.470 0.007 0.000 0.238 46 S C 1.287 176.058 174.600 0.285 0.000 1.010 46 S CA 0.958 59.314 58.200 0.261 0.000 0.972 46 S CB -0.057 63.241 63.200 0.163 0.000 0.774 46 S HN 0.201 nan 8.310 nan 0.000 0.501 47 E N 0.402 120.805 120.200 0.339 0.000 2.437 47 E HA 0.340 4.695 4.350 0.007 0.000 0.189 47 E C -0.784 175.907 176.600 0.153 0.000 1.054 47 E CA -0.146 56.375 56.400 0.202 0.000 0.874 47 E CB -0.179 29.582 29.700 0.101 0.000 1.011 47 E HN 0.550 nan 8.360 nan 0.000 0.474 48 F N 0.909 120.995 119.950 0.227 0.000 2.425 48 F HA 0.349 4.876 4.527 -0.001 0.000 0.331 48 F C 0.704 176.625 175.800 0.202 0.000 1.085 48 F CA -0.851 57.281 58.000 0.220 0.000 1.028 48 F CB 1.443 40.557 39.000 0.191 0.000 1.177 48 F HN -0.252 nan 8.300 nan 0.000 0.487 49 E N 2.277 122.660 120.200 0.305 0.000 2.248 49 E HA 0.249 4.603 4.350 0.007 0.000 0.267 49 E C -1.226 175.304 176.600 -0.116 0.000 0.877 49 E CA -0.959 55.508 56.400 0.112 0.000 0.759 49 E CB 1.599 31.311 29.700 0.020 0.000 1.182 49 E HN 0.539 nan 8.360 nan 0.000 0.418 50 K N 4.365 124.390 120.400 -0.625 0.000 2.350 50 K HA 0.185 4.509 4.320 0.007 0.000 0.279 50 K C -0.512 175.751 176.600 -0.561 0.000 1.027 50 K CA -0.291 55.277 56.287 -1.199 0.000 0.969 50 K CB 0.493 32.030 32.500 -1.606 0.000 0.954 50 K HN 0.528 nan 8.250 nan 0.000 0.474 51 L N 6.109 127.058 121.223 -0.456 0.000 2.356 51 L HA 0.222 4.567 4.340 0.007 0.000 0.282 51 L C -0.178 176.556 176.870 -0.227 0.000 1.132 51 L CA 0.046 54.738 54.840 -0.247 0.000 0.923 51 L CB -0.297 41.669 42.059 -0.156 0.000 1.278 51 L HN 0.792 nan 8.230 nan 0.000 0.436 52 E N 1.081 121.162 120.200 -0.198 0.000 2.403 52 E HA 0.510 4.865 4.350 0.007 0.000 0.280 52 E C -0.526 176.000 176.600 -0.123 0.000 1.101 52 E CA -0.371 55.938 56.400 -0.152 0.000 0.856 52 E CB 1.028 30.622 29.700 -0.175 0.000 1.303 52 E HN 0.319 nan 8.360 nan 0.000 0.441 53 D N 0.000 120.347 120.400 -0.088 0.000 6.856 53 D HA 0.000 4.644 4.640 0.007 0.000 0.175 53 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 53 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 53 D HN 0.000 nan 8.370 nan 0.000 0.683