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 3kyv_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 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.627 32.600 0.044 0.000 1.302 1 A N 0.873 123.750 122.820 0.095 0.000 2.304 1 A HA 0.795 -1.232 4.320 -10.579 0.000 0.271 1 A C -0.943 176.717 177.584 0.126 0.000 1.091 1 A CA -0.147 51.934 52.037 0.073 0.000 0.812 1 A CB 0.493 19.545 19.000 0.087 0.000 1.056 1 A HN 0.595 nan 8.150 nan 0.000 0.489 2 K N -0.406 120.006 120.400 0.020 0.000 2.259 2 K HA 0.580 -1.447 4.320 -10.579 0.000 0.249 2 K C -1.787 174.818 176.600 0.009 0.000 0.942 2 K CA 0.061 56.401 56.287 0.089 0.000 0.816 2 K CB 1.601 34.101 32.500 -0.001 0.000 1.155 2 K HN 0.682 nan 8.250 nan 0.000 0.428 3 W N 1.161 122.502 121.300 0.069 0.000 2.785 3 W HA 0.565 5.150 4.660 -0.125 0.000 0.333 3 W C -0.860 175.783 176.519 0.207 0.000 1.062 3 W CA -0.841 56.560 57.345 0.094 0.000 1.233 3 W CB 1.475 30.944 29.460 0.015 0.000 1.413 3 W HN 0.173 nan 8.180 nan 0.000 0.489 4 V N 3.695 123.796 119.914 0.310 0.000 2.472 4 V HA 0.399 -1.828 4.120 -10.579 0.000 0.290 4 V C -0.252 175.810 176.094 -0.054 0.000 1.037 4 V CA -0.959 61.433 62.300 0.155 0.000 0.908 4 V CB 1.190 33.031 31.823 0.031 0.000 0.985 4 V HN 0.764 nan 8.190 nan 0.000 0.454 5 C N 8.286 127.397 119.300 -0.316 0.000 2.619 5 C HA 0.268 -1.619 4.460 -10.579 0.000 0.389 5 C C 1.815 176.622 174.990 -0.305 0.000 1.314 5 C CA -0.682 57.853 59.018 -0.804 0.000 1.678 5 C CB -0.680 26.762 27.740 -0.497 0.000 2.398 5 C HN 0.991 nan 8.230 nan 0.000 0.582 6 K N 4.372 124.620 120.400 -0.254 0.000 2.209 6 K HA -0.085 -2.112 4.320 -10.579 0.000 0.204 6 K C 1.719 178.271 176.600 -0.080 0.000 1.048 6 K CA 1.420 57.641 56.287 -0.109 0.000 0.940 6 K CB -0.032 32.430 32.500 -0.062 0.000 0.729 6 K HN 0.722 nan 8.250 nan 0.000 0.451 7 I N 0.281 120.793 120.570 -0.098 0.000 2.235 7 I HA -0.199 -2.376 4.170 -10.579 0.000 0.241 7 I C 2.527 178.625 176.117 -0.031 0.000 1.085 7 I CA 1.214 62.483 61.300 -0.052 0.000 1.378 7 I CB -1.282 36.691 38.000 -0.045 0.000 1.076 7 I HN 0.195 nan 8.210 nan 0.000 0.415 8 C N -0.974 118.311 119.300 -0.025 0.000 3.403 8 C HA 0.661 -1.226 4.460 -10.579 0.000 0.317 8 C C 1.768 176.784 174.990 0.043 0.000 1.346 8 C CA 0.192 59.220 59.018 0.016 0.000 1.743 8 C CB 0.184 27.944 27.740 0.034 0.000 2.308 8 C HN 0.695 nan 8.230 nan 0.000 0.675 9 G N 0.163 108.983 108.800 0.033 0.000 2.175 9 G HA2 -0.294 -2.681 3.960 -10.579 0.000 0.244 9 G HA3 -0.294 -2.681 3.960 -10.579 0.000 0.244 9 G C -0.084 174.880 174.900 0.106 0.000 0.982 9 G CA 0.316 45.444 45.100 0.048 0.000 0.641 9 G HN 1.049 nan 8.290 nan 0.000 0.527 10 Y N 2.084 122.422 120.300 0.062 0.000 2.805 10 Y HA 0.381 -1.413 4.550 -10.574 0.000 0.337 10 Y C 0.480 176.521 175.900 0.236 0.000 1.252 10 Y CA -0.283 57.910 58.100 0.155 0.000 1.515 10 Y CB 0.317 38.906 38.460 0.215 0.000 1.305 10 Y HN 0.138 nan 8.280 nan 0.000 0.600 11 I N 8.401 128.624 120.570 -0.578 0.000 2.312 11 I HA 0.035 -2.142 4.170 -10.579 0.000 0.290 11 I C -0.753 174.998 176.117 -0.609 0.000 1.008 11 I CA -0.758 60.328 61.300 -0.357 0.000 1.226 11 I CB 0.246 38.133 38.000 -0.188 0.000 1.371 11 I HN 0.677 nan 8.210 nan 0.000 0.468 12 Y N 6.102 126.380 120.300 -0.036 0.000 2.539 12 Y HA 0.131 -1.720 4.550 -10.669 0.000 0.352 12 Y C 0.250 176.245 175.900 0.158 0.000 1.004 12 Y CA -0.105 58.104 58.100 0.181 0.000 1.278 12 Y CB 0.277 38.938 38.460 0.334 0.000 1.136 12 Y HN 0.501 nan 8.280 nan 0.000 0.528 13 D N 5.356 125.438 120.400 -0.529 0.000 2.359 13 D HA 0.081 -1.626 4.640 -10.579 0.000 0.230 13 D C 0.621 176.585 176.300 -0.560 0.000 1.118 13 D CA -0.084 53.705 54.000 -0.352 0.000 0.844 13 D CB 1.018 41.696 40.800 -0.204 0.000 1.059 13 D HN 0.773 nan 8.370 nan 0.000 0.493 14 E N 2.118 122.130 120.200 -0.314 0.000 2.171 14 E HA -0.183 -2.180 4.350 -10.579 0.000 0.197 14 E C 0.817 177.343 176.600 -0.124 0.000 0.997 14 E CA 0.971 57.267 56.400 -0.172 0.000 0.810 14 E CB 0.284 30.043 29.700 0.098 0.000 0.738 14 E HN 0.586 nan 8.360 nan 0.000 0.467 15 D N 0.086 120.428 120.400 -0.097 0.000 2.218 15 D HA -0.120 -1.827 4.640 -10.579 0.000 0.204 15 D C 1.730 177.990 176.300 -0.066 0.000 0.976 15 D CA 1.131 55.096 54.000 -0.059 0.000 0.853 15 D CB 0.101 40.878 40.800 -0.040 0.000 0.939 15 D HN 0.182 nan 8.370 nan 0.000 0.481 16 A N 0.512 123.264 122.820 -0.114 0.000 2.044 16 A HA 0.394 -1.633 4.320 -10.579 0.000 0.213 16 A C 1.510 179.066 177.584 -0.047 0.000 1.169 16 A CA 1.277 53.271 52.037 -0.071 0.000 0.724 16 A CB -0.177 18.783 19.000 -0.068 0.000 0.840 16 A HN 0.301 nan 8.150 nan 0.000 0.463 17 G N -0.413 108.313 108.800 -0.123 0.000 2.575 17 G HA2 -0.185 -2.572 3.960 -10.579 0.000 0.267 17 G HA3 -0.185 -2.572 3.960 -10.579 0.000 0.267 17 G C -0.245 174.772 174.900 0.194 0.000 1.264 17 G CA 0.460 45.583 45.100 0.039 0.000 0.935 17 G HN 0.899 nan 8.290 nan 0.000 0.568 18 D N 0.026 120.591 120.400 0.275 0.000 2.978 18 D HA 0.398 -1.309 4.640 -10.579 0.000 0.268 18 D C -0.980 175.450 176.300 0.217 0.000 1.252 18 D CA -0.432 53.771 54.000 0.338 0.000 0.771 18 D CB 0.832 41.986 40.800 0.591 0.000 1.361 18 D HN 0.111 nan 8.370 nan 0.000 0.558 19 P HA -0.070 nan 4.420 nan 0.000 0.218 19 P C 0.735 178.086 177.300 0.086 0.000 1.149 19 P CA 0.787 63.945 63.100 0.097 0.000 0.817 19 P CB 0.530 32.273 31.700 0.071 0.000 0.785 20 D N -0.070 120.383 120.400 0.089 0.000 2.263 20 D HA -0.107 -1.815 4.640 -10.579 0.000 0.208 20 D C 0.649 176.982 176.300 0.054 0.000 0.971 20 D CA 1.071 55.108 54.000 0.061 0.000 0.867 20 D CB -0.791 40.041 40.800 0.053 0.000 0.929 20 D HN 0.359 nan 8.370 nan 0.000 0.492 21 N N -1.171 117.581 118.700 0.086 0.000 2.351 21 N HA 0.355 -1.252 4.740 -10.579 0.000 0.254 21 N C 0.545 176.124 175.510 0.115 0.000 1.241 21 N CA 0.188 53.284 53.050 0.078 0.000 0.883 21 N CB 1.593 40.111 38.487 0.051 0.000 1.202 21 N HN 0.032 nan 8.380 nan 0.000 0.512 22 G N 0.732 109.588 108.800 0.093 0.000 2.131 22 G HA2 -0.187 -2.574 3.960 -10.579 0.000 0.223 22 G HA3 -0.187 -2.574 3.960 -10.579 0.000 0.223 22 G C -0.473 174.468 174.900 0.068 0.000 0.990 22 G CA -0.377 44.764 45.100 0.069 0.000 0.671 22 G HN 0.201 nan 8.290 nan 0.000 0.521 23 I N 2.178 122.804 120.570 0.093 0.000 2.439 23 I HA 0.384 -1.794 4.170 -10.579 0.000 0.283 23 I C 0.930 177.088 176.117 0.068 0.000 1.023 23 I CA -1.006 60.332 61.300 0.063 0.000 1.100 23 I CB 0.994 39.039 38.000 0.074 0.000 1.238 23 I HN 0.352 nan 8.210 nan 0.000 0.445 24 S N 6.984 122.705 115.700 0.035 0.000 2.585 24 S HA 0.450 -1.428 4.470 -10.579 0.000 0.273 24 S C -2.605 172.016 174.600 0.034 0.000 1.339 24 S CA -1.084 57.135 58.200 0.032 0.000 1.028 24 S CB 0.320 63.529 63.200 0.015 0.000 0.906 24 S HN 0.348 nan 8.310 nan 0.000 0.528 25 P HA 0.228 nan 4.420 nan 0.000 0.264 25 P C 1.039 178.344 177.300 0.007 0.000 1.183 25 P CA 1.348 64.454 63.100 0.011 0.000 0.763 25 P CB 0.086 31.790 31.700 0.007 0.000 0.807 26 G N 1.307 110.108 108.800 0.001 0.000 2.176 26 G HA2 -0.196 -2.583 3.960 -10.579 0.000 0.232 26 G HA3 -0.196 -2.583 3.960 -10.579 0.000 0.232 26 G C 0.150 175.063 174.900 0.021 0.000 0.986 26 G CA -0.153 44.953 45.100 0.009 0.000 0.643 26 G HN 0.576 nan 8.290 nan 0.000 0.522 27 T N 2.499 117.073 114.554 0.033 0.000 2.737 27 T HA 0.418 -1.579 4.350 -10.579 0.000 0.296 27 T C 0.697 175.430 174.700 0.056 0.000 0.922 27 T CA 0.006 62.114 62.100 0.014 0.000 1.079 27 T CB 1.053 69.907 68.868 -0.024 0.000 0.892 27 T HN 0.355 nan 8.240 nan 0.000 0.514 28 K N 2.213 122.626 120.400 0.021 0.000 2.414 28 K HA 0.071 -1.956 4.320 -10.579 0.000 0.272 28 K C 0.915 177.462 176.600 -0.088 0.000 0.993 28 K CA -0.278 56.044 56.287 0.058 0.000 0.964 28 K CB 0.382 32.916 32.500 0.058 0.000 0.925 28 K HN 0.519 nan 8.250 nan 0.000 0.487 29 F N 2.605 122.385 119.950 -0.284 0.000 2.120 29 F HA -0.247 -1.923 4.527 -10.338 0.000 0.300 29 F C 1.651 177.049 175.800 -0.670 0.000 1.095 29 F CA 1.853 59.345 58.000 -0.847 0.000 1.249 29 F CB 0.138 38.091 39.000 -1.745 0.000 0.995 29 F HN 0.635 nan 8.300 nan 0.000 0.480 30 E N 0.177 120.221 120.200 -0.261 0.000 2.209 30 E HA -0.185 -2.182 4.350 -10.579 0.000 0.196 30 E C 1.897 178.322 176.600 -0.291 0.000 0.993 30 E CA 1.327 57.599 56.400 -0.215 0.000 0.819 30 E CB -0.312 29.372 29.700 -0.027 0.000 0.745 30 E HN 0.419 nan 8.360 nan 0.000 0.477 31 E N -0.091 119.932 120.200 -0.294 0.000 2.442 31 E HA 0.046 -1.951 4.350 -10.579 0.000 0.195 31 E C 0.333 176.713 176.600 -0.367 0.000 1.030 31 E CA 0.010 56.254 56.400 -0.260 0.000 0.869 31 E CB -0.036 29.564 29.700 -0.167 0.000 0.857 31 E HN 0.310 nan 8.360 nan 0.000 0.505 32 L N 2.686 123.535 121.223 -0.623 0.000 2.514 32 L HA 0.025 -1.983 4.340 -10.579 0.000 0.280 32 L C -2.013 174.589 176.870 -0.445 0.000 1.223 32 L CA -1.453 52.956 54.840 -0.719 0.000 0.864 32 L CB -0.345 40.889 42.059 -1.374 0.000 1.118 32 L HN -0.198 nan 8.230 nan 0.000 0.494 33 P HA -0.049 nan 4.420 nan 0.000 0.267 33 P C -0.128 177.097 177.300 -0.126 0.000 1.201 33 P CA -0.037 62.980 63.100 -0.138 0.000 0.775 33 P CB 0.470 32.139 31.700 -0.052 0.000 0.854 34 D N 0.985 121.329 120.400 -0.095 0.000 2.221 34 D HA -0.156 -1.863 4.640 -10.579 0.000 0.204 34 D C 0.954 177.238 176.300 -0.027 0.000 0.982 34 D CA 1.487 55.443 54.000 -0.073 0.000 0.857 34 D CB -0.353 40.418 40.800 -0.048 0.000 0.934 34 D HN 0.543 nan 8.370 nan 0.000 0.475 35 D N -1.369 119.026 120.400 -0.008 0.000 2.368 35 D HA -0.062 -1.770 4.640 -10.579 0.000 0.218 35 D C 0.346 176.658 176.300 0.021 0.000 1.112 35 D CA -0.650 53.351 54.000 0.002 0.000 0.834 35 D CB -0.985 39.807 40.800 -0.013 0.000 0.953 35 D HN 0.185 nan 8.370 nan 0.000 0.505 36 W N 2.316 123.509 121.300 -0.177 0.000 2.193 36 W HA 0.294 -1.379 4.660 -10.556 0.000 0.338 36 W C -0.106 176.309 176.519 -0.172 0.000 1.310 36 W CA -0.069 57.151 57.345 -0.207 0.000 1.243 36 W CB 0.754 30.018 29.460 -0.326 0.000 1.165 36 W HN -0.075 nan 8.180 nan 0.000 0.566 37 V N 4.373 123.774 119.914 -0.855 0.000 3.074 37 V HA 0.443 -1.784 4.120 -10.579 0.000 0.314 37 V C -0.253 175.002 176.094 -1.397 0.000 1.117 37 V CA -1.919 59.931 62.300 -0.750 0.000 1.014 37 V CB 0.636 32.241 31.823 -0.364 0.000 1.057 37 V HN 0.816 nan 8.190 nan 0.000 0.438 38 C N 5.016 123.966 119.300 -0.583 0.000 2.523 38 C HA 0.293 -1.594 4.460 -10.579 0.000 0.406 38 C C -0.247 174.436 174.990 -0.512 0.000 1.449 38 C CA 0.084 58.893 59.018 -0.347 0.000 1.588 38 C CB 0.232 28.050 27.740 0.131 0.000 2.514 38 C HN 0.904 nan 8.230 nan 0.000 0.606 39 P HA -0.068 nan 4.420 nan 0.000 0.233 39 P C 1.318 178.434 177.300 -0.307 0.000 1.167 39 P CA 1.245 64.080 63.100 -0.441 0.000 0.770 39 P CB 0.039 31.510 31.700 -0.382 0.000 0.837 40 I N 0.341 120.730 120.570 -0.302 0.000 2.499 40 I HA -0.057 -2.234 4.170 -10.579 0.000 0.243 40 I C 2.622 178.681 176.117 -0.096 0.000 1.085 40 I CA 1.211 62.427 61.300 -0.141 0.000 1.422 40 I CB -1.715 36.251 38.000 -0.056 0.000 1.165 40 I HN 0.135 nan 8.210 nan 0.000 0.440 41 C N -0.271 118.979 119.300 -0.083 0.000 3.065 41 C HA 0.629 -1.258 4.460 -10.579 0.000 0.285 41 C C 1.751 176.701 174.990 -0.067 0.000 1.257 41 C CA 0.109 59.094 59.018 -0.054 0.000 1.691 41 C CB -0.098 27.626 27.740 -0.026 0.000 2.089 41 C HN 0.726 nan 8.230 nan 0.000 0.630 42 G N 1.063 109.799 108.800 -0.107 0.000 2.159 42 G HA2 0.090 -2.297 3.960 -10.579 0.000 0.256 42 G HA3 0.090 -2.297 3.960 -10.579 0.000 0.256 42 G C 0.287 175.148 174.900 -0.064 0.000 0.977 42 G CA 0.333 45.364 45.100 -0.115 0.000 0.652 42 G HN 1.577 nan 8.290 nan 0.000 0.531 43 A N 1.014 123.828 122.820 -0.010 0.000 2.498 43 A HA 0.634 -1.393 4.320 -10.579 0.000 0.239 43 A C -0.998 176.669 177.584 0.138 0.000 1.068 43 A CA -0.229 51.845 52.037 0.061 0.000 0.766 43 A CB 0.373 19.411 19.000 0.064 0.000 1.003 43 A HN 0.254 nan 8.150 nan 0.000 0.497 44 P HA 0.168 nan 4.420 nan 0.000 0.275 44 P C 0.359 177.879 177.300 0.367 0.000 1.266 44 P CA -0.366 62.838 63.100 0.173 0.000 0.793 44 P CB 0.536 32.303 31.700 0.111 0.000 1.074 45 K N 0.247 120.841 120.400 0.323 0.000 2.152 45 K HA -0.130 -2.157 4.320 -10.579 0.000 0.206 45 K C 2.027 178.943 176.600 0.527 0.000 1.048 45 K CA 2.044 58.591 56.287 0.434 0.000 0.933 45 K CB -0.594 31.956 32.500 0.083 0.000 0.721 45 K HN 0.530 nan 8.250 nan 0.000 0.447 46 S N 1.233 117.132 115.700 0.331 0.000 2.440 46 S HA -0.137 -2.014 4.470 -10.579 0.000 0.238 46 S C 1.346 176.118 174.600 0.287 0.000 1.010 46 S CA 1.037 59.400 58.200 0.272 0.000 0.972 46 S CB -0.113 63.190 63.200 0.171 0.000 0.774 46 S HN 0.210 nan 8.310 nan 0.000 0.501 47 E N 0.398 120.796 120.200 0.329 0.000 2.476 47 E HA 0.308 -1.689 4.350 -10.579 0.000 0.191 47 E C -0.699 175.957 176.600 0.094 0.000 1.064 47 E CA -0.106 56.398 56.400 0.172 0.000 0.866 47 E CB -0.195 29.549 29.700 0.074 0.000 0.952 47 E HN 0.567 nan 8.360 nan 0.000 0.492 48 F N 1.041 121.126 119.950 0.225 0.000 2.397 48 F HA 0.313 -1.539 4.527 -10.631 0.000 0.331 48 F C 0.758 176.669 175.800 0.186 0.000 1.090 48 F CA -0.756 57.369 58.000 0.209 0.000 1.065 48 F CB 1.309 40.394 39.000 0.142 0.000 1.184 48 F HN -0.249 nan 8.300 nan 0.000 0.499 49 E N 2.654 123.025 120.200 0.286 0.000 2.272 49 E HA 0.241 -1.756 4.350 -10.579 0.000 0.269 49 E C -1.198 175.342 176.600 -0.099 0.000 0.877 49 E CA -0.964 55.500 56.400 0.106 0.000 0.755 49 E CB 1.513 31.222 29.700 0.015 0.000 1.192 49 E HN 0.546 nan 8.360 nan 0.000 0.422 50 K N 4.491 124.538 120.400 -0.588 0.000 2.368 50 K HA 0.149 -1.879 4.320 -10.579 0.000 0.282 50 K C -0.345 175.915 176.600 -0.567 0.000 1.035 50 K CA -0.221 55.340 56.287 -1.210 0.000 0.973 50 K CB 0.470 31.997 32.500 -1.621 0.000 0.957 50 K HN 0.550 nan 8.250 nan 0.000 0.474 51 L N 6.496 127.435 121.223 -0.475 0.000 2.387 51 L HA 0.184 -1.823 4.340 -10.579 0.000 0.267 51 L C -0.136 176.597 176.870 -0.228 0.000 1.197 51 L CA -0.012 54.677 54.840 -0.251 0.000 1.070 51 L CB -0.525 41.440 42.059 -0.157 0.000 1.349 51 L HN 0.742 nan 8.230 nan 0.000 0.422 52 E N -0.347 119.723 120.200 -0.216 0.000 2.407 52 E HA 0.274 -1.723 4.350 -10.579 0.000 0.279 52 E C -1.470 175.053 176.600 -0.128 0.000 1.012 52 E CA -0.993 55.312 56.400 -0.159 0.000 0.800 52 E CB 1.416 31.012 29.700 -0.173 0.000 1.276 52 E HN 0.125 nan 8.360 nan 0.000 0.452 53 D N 0.000 120.345 120.400 -0.092 0.000 6.856 53 D HA 0.000 -1.707 4.640 -10.579 0.000 0.175 53 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 53 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 53 D HN 0.000 nan 8.370 nan 0.000 0.683