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 2kkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYVCTVCG YEYDPAEGDP DNGVKPGTSF DDLPADWVCP VCGAPKSEFE DATA SEQUENCE AA 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 M HA 0.000 4.412 4.480 -0.114 0.000 0.227 1 M C 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 K N 0.747 120.981 120.400 -0.277 0.000 2.469 2 K HA 0.137 4.248 4.320 -0.349 0.000 0.204 2 K C -1.274 174.695 176.600 -1.052 0.000 1.047 2 K CA -0.756 55.222 56.287 -0.515 0.000 1.072 2 K CB 0.409 32.696 32.500 -0.355 0.000 0.863 2 K HN -0.192 7.901 8.250 -0.261 0.000 0.530 3 K N 0.109 120.164 120.400 -0.574 0.000 2.365 3 K HA -0.259 3.978 4.320 -0.396 -0.154 0.268 3 K C 0.060 176.421 176.600 -0.399 0.000 1.173 3 K CA 0.932 56.962 56.287 -0.429 0.000 1.204 3 K CB -0.607 31.778 32.500 -0.191 0.000 0.832 3 K HN -0.479 7.505 8.250 -0.353 0.055 0.481 4 Y N 2.091 122.414 120.300 0.039 0.000 2.486 4 Y HA 0.031 4.628 4.550 0.019 -0.035 0.356 4 Y C -0.230 175.783 175.900 0.190 0.000 1.330 4 Y CA -0.538 57.585 58.100 0.038 0.000 1.557 4 Y CB 1.793 40.160 38.460 -0.155 0.000 1.647 4 Y HN -0.454 7.701 8.280 -0.208 0.000 0.585 5 V N -5.318 114.917 119.914 0.535 0.000 3.204 5 V HA 0.198 4.645 4.120 0.545 0.000 0.298 5 V C -1.604 174.533 176.094 0.072 0.000 1.328 5 V CA -1.144 61.408 62.300 0.420 0.000 1.035 5 V CB 5.063 36.989 31.823 0.173 0.000 1.095 5 V HN 0.181 8.708 8.190 0.561 0.000 0.442 6 C N 3.935 123.052 119.300 -0.304 0.000 2.539 6 C HA 0.369 3.819 4.460 -1.684 0.000 0.392 6 C C 0.875 175.676 174.990 -0.316 0.000 1.269 6 C CA -1.379 57.145 59.018 -0.824 0.000 2.250 6 C CB 1.221 28.626 27.740 -0.558 0.000 2.584 6 C HN 0.586 8.917 8.230 0.015 -0.092 0.589 7 T N 7.460 121.840 114.554 -0.290 0.000 3.240 7 T HA 0.201 4.494 4.350 -0.094 0.000 0.248 7 T C -0.936 173.707 174.700 -0.096 0.000 0.929 7 T CA 0.722 62.742 62.100 -0.133 0.000 0.939 7 T CB -1.346 67.463 68.868 -0.098 0.000 1.114 7 T HN 0.387 8.398 8.240 -0.382 0.000 0.558 8 V N 0.781 120.638 119.914 -0.096 0.000 3.273 8 V HA 0.158 4.252 4.120 -0.043 0.000 0.208 8 V C -0.113 175.960 176.094 -0.035 0.000 1.464 8 V CA 1.133 63.398 62.300 -0.058 0.000 1.270 8 V CB 1.413 33.200 31.823 -0.060 0.000 1.161 8 V HN -0.238 7.809 8.190 -0.116 0.073 0.512 9 C N -1.487 117.794 119.300 -0.032 0.000 2.485 9 C HA 0.412 4.873 4.460 0.002 0.000 0.445 9 C C -0.377 174.632 174.990 0.032 0.000 1.404 9 C CA -0.615 58.406 59.018 0.005 0.000 2.577 9 C CB 2.374 30.123 27.740 0.014 0.000 2.780 9 C HN -0.356 7.839 8.230 -0.057 0.000 0.574 10 G N 2.725 111.553 108.800 0.046 0.000 2.662 10 G HA2 -0.231 3.911 3.960 0.053 0.000 0.558 10 G HA3 -0.231 3.773 3.960 0.073 0.000 0.558 10 G C -1.912 173.122 174.900 0.223 0.000 1.081 10 G CA -0.254 44.900 45.100 0.090 0.000 1.261 10 G HN -0.345 7.957 8.290 0.019 0.000 0.559 11 Y N 1.936 122.332 120.300 0.159 0.000 2.749 11 Y HA 0.081 4.751 4.550 0.200 0.000 0.343 11 Y C -1.629 174.540 175.900 0.447 0.000 1.015 11 Y CA -3.524 54.744 58.100 0.279 0.000 1.270 11 Y CB 0.757 39.413 38.460 0.327 0.000 1.097 11 Y HN -0.426 8.122 8.280 0.303 -0.086 0.571 12 E N 5.243 125.479 120.200 0.060 0.000 2.729 12 E HA -0.362 4.338 4.350 0.170 -0.248 0.246 12 E C -1.505 174.950 176.600 -0.242 0.000 0.984 12 E CA 0.356 56.762 56.400 0.009 0.000 0.951 12 E CB -0.726 28.984 29.700 0.017 0.000 0.914 12 E HN -0.136 8.301 8.360 0.129 0.000 0.509 13 Y N 6.094 126.267 120.300 -0.211 0.000 2.307 13 Y HA -0.046 4.215 4.550 -0.481 0.000 0.324 13 Y C -1.909 173.946 175.900 -0.075 0.000 1.238 13 Y CA 0.694 58.659 58.100 -0.225 0.000 1.280 13 Y CB 2.072 40.498 38.460 -0.057 0.000 1.248 13 Y HN -0.589 7.860 8.280 0.281 0.000 0.508 14 D N 4.712 124.590 120.400 -0.870 0.000 2.453 14 D HA 0.493 4.943 4.640 -0.318 0.000 0.238 14 D C -1.667 174.158 176.300 -0.793 0.000 1.088 14 D CA -3.484 50.166 54.000 -0.583 0.000 0.854 14 D CB 2.435 43.029 40.800 -0.344 0.000 1.076 14 D HN 0.458 8.101 8.370 -1.211 0.000 0.533 15 P HA 0.096 4.642 4.420 0.218 0.004 0.221 15 P C -0.250 177.040 177.300 -0.018 0.000 1.155 15 P CA 1.408 64.571 63.100 0.104 0.000 0.812 15 P CB 0.730 32.632 31.700 0.336 0.000 0.801 16 A N -4.216 118.563 122.820 -0.070 0.000 2.206 16 A HA -0.121 4.246 4.320 -0.025 -0.062 0.211 16 A C 1.199 178.742 177.584 -0.067 0.000 1.158 16 A CA 1.787 53.792 52.037 -0.053 0.000 0.761 16 A CB -0.657 18.311 19.000 -0.054 0.000 0.801 16 A HN 0.154 8.245 8.150 -0.099 0.000 0.473 17 E N -3.110 117.019 120.200 -0.118 0.000 2.192 17 E HA 0.152 4.464 4.350 -0.063 0.000 0.196 17 E C 0.036 176.585 176.600 -0.084 0.000 0.922 17 E CA -0.637 55.702 56.400 -0.102 0.000 0.924 17 E CB 1.754 31.378 29.700 -0.126 0.000 0.911 17 E HN -0.718 7.333 8.360 -0.188 0.197 0.478 18 G N -2.936 105.771 108.800 -0.155 0.000 2.348 18 G HA2 -0.260 3.735 3.960 0.022 0.000 0.199 18 G HA3 -0.260 3.917 3.960 0.011 -0.211 0.199 18 G C -2.595 172.312 174.900 0.012 0.000 1.235 18 G CA -0.576 44.500 45.100 -0.039 0.000 1.264 18 G HN -0.072 7.907 8.290 -0.329 0.114 0.543 19 D N -1.252 119.234 120.400 0.145 0.000 2.301 19 D HA 0.513 5.295 4.640 0.237 0.000 0.203 19 D C -2.078 174.348 176.300 0.208 0.000 1.300 19 D CA -1.119 53.046 54.000 0.275 0.000 0.899 19 D CB 2.131 43.291 40.800 0.600 0.000 1.597 19 D HN -0.734 7.608 8.370 0.117 0.099 0.538 20 P HA -0.033 4.440 4.420 0.089 0.000 0.219 20 P C -0.339 177.014 177.300 0.089 0.000 1.154 20 P CA 1.335 64.494 63.100 0.097 0.000 0.826 20 P CB 0.594 32.335 31.700 0.068 0.000 0.795 21 D N -3.843 116.612 120.400 0.093 0.000 2.191 21 D HA -0.274 4.372 4.640 0.010 0.000 0.190 21 D C 1.015 177.331 176.300 0.027 0.000 1.007 21 D CA 2.630 56.649 54.000 0.032 0.000 0.865 21 D CB 0.048 40.840 40.800 -0.013 0.000 0.929 21 D HN -0.109 8.334 8.370 0.122 0.000 0.447 22 N N -4.069 114.685 118.700 0.090 0.000 2.499 22 N HA 0.063 4.824 4.740 0.035 0.000 0.182 22 N C 0.012 175.585 175.510 0.105 0.000 1.034 22 N CA 0.740 53.849 53.050 0.097 0.000 0.882 22 N CB 2.757 41.370 38.487 0.211 0.000 1.125 22 N HN -0.617 8.016 8.380 0.174 -0.148 0.436 23 G N 0.194 109.074 108.800 0.134 0.000 2.403 23 G HA2 -0.224 3.770 3.960 0.082 0.000 0.393 23 G HA3 -0.224 3.779 3.960 0.072 0.000 0.393 23 G C -2.064 172.894 174.900 0.096 0.000 1.106 23 G CA -0.029 45.128 45.100 0.095 0.000 1.305 23 G HN -0.117 8.184 8.290 0.184 0.099 0.628 24 V N 1.657 121.633 119.914 0.103 0.000 2.876 24 V HA 0.250 4.403 4.120 0.055 0.000 0.312 24 V C -0.846 175.281 176.094 0.054 0.000 1.085 24 V CA -2.215 60.133 62.300 0.079 0.000 0.945 24 V CB 3.825 35.712 31.823 0.105 0.000 1.017 24 V HN -0.039 8.118 8.190 0.113 0.100 0.428 25 K N 4.992 125.412 120.400 0.034 0.000 2.090 25 K HA 0.435 4.768 4.320 0.021 0.000 0.249 25 K C -2.166 174.442 176.600 0.013 0.000 0.995 25 K CA -2.715 53.584 56.287 0.021 0.000 0.914 25 K CB -0.891 31.617 32.500 0.014 0.000 1.057 25 K HN 0.272 8.539 8.250 0.028 0.000 0.462 26 P HA -0.109 4.277 4.420 -0.022 0.021 0.275 26 P C -0.092 177.206 177.300 -0.003 0.000 1.228 26 P CA 0.177 63.270 63.100 -0.011 0.000 0.786 26 P CB 0.052 31.742 31.700 -0.016 0.000 0.927 27 G N 1.733 110.531 108.800 -0.004 0.000 2.141 27 G HA2 -0.374 3.588 3.960 0.003 0.000 0.231 27 G HA3 -0.374 3.588 3.960 0.003 0.000 0.231 27 G C -0.360 174.555 174.900 0.025 0.000 0.984 27 G CA -0.029 45.075 45.100 0.006 0.000 0.660 27 G HN 0.075 8.196 8.290 -0.015 0.159 0.525 28 T N 0.404 114.982 114.554 0.040 0.000 2.902 28 T HA 0.177 4.546 4.350 0.032 0.000 0.280 28 T C -1.210 173.558 174.700 0.113 0.000 0.992 28 T CA -0.506 61.626 62.100 0.054 0.000 1.015 28 T CB 2.005 70.897 68.868 0.040 0.000 1.044 28 T HN -0.322 7.900 8.240 0.035 0.039 0.520 29 S N 0.936 116.680 115.700 0.074 0.000 2.472 29 S HA 0.155 4.773 4.470 0.247 0.000 0.303 29 S C 0.672 175.247 174.600 -0.042 0.000 1.099 29 S CA -1.742 56.525 58.200 0.112 0.000 1.077 29 S CB 2.644 65.891 63.200 0.078 0.000 1.031 29 S HN -0.203 8.118 8.310 0.019 0.000 0.487 30 F N 6.504 126.265 119.950 -0.315 0.000 2.063 30 F HA -0.453 3.380 4.527 -1.157 0.000 0.298 30 F C 1.490 176.910 175.800 -0.633 0.000 1.109 30 F CA 4.121 61.588 58.000 -0.889 0.000 1.212 30 F CB 0.258 38.368 39.000 -1.484 0.000 0.973 30 F HN 0.103 8.538 8.300 0.225 0.000 0.480 31 D N -2.508 117.814 120.400 -0.131 0.000 2.203 31 D HA -0.342 4.269 4.640 -0.048 0.000 0.199 31 D C 2.556 178.752 176.300 -0.174 0.000 0.997 31 D CA 3.338 57.276 54.000 -0.103 0.000 0.863 31 D CB -0.465 40.308 40.800 -0.045 0.000 0.928 31 D HN 0.152 8.480 8.370 -0.072 0.000 0.458 32 D N -1.492 118.798 120.400 -0.184 0.000 2.178 32 D HA -0.136 4.439 4.640 -0.109 0.000 0.202 32 D C 0.692 176.849 176.300 -0.238 0.000 0.974 32 D CA 1.225 55.131 54.000 -0.157 0.000 0.841 32 D CB 0.653 41.391 40.800 -0.105 0.000 0.953 32 D HN 0.036 8.145 8.370 -0.162 0.163 0.478 33 L N -0.372 120.583 121.223 -0.445 0.000 2.517 33 L HA -0.146 3.947 4.340 -0.410 0.000 0.294 33 L C -1.518 175.157 176.870 -0.325 0.000 1.264 33 L CA -0.088 54.410 54.840 -0.570 0.000 0.839 33 L CB -0.970 40.290 42.059 -1.332 0.000 1.098 33 L HN -0.077 7.662 8.230 -0.562 0.154 0.525 34 P HA 0.070 4.459 4.420 -0.052 0.000 0.276 34 P C -0.422 176.883 177.300 0.008 0.000 1.261 34 P CA -0.548 62.532 63.100 -0.033 0.000 0.800 34 P CB 0.571 32.295 31.700 0.040 0.000 1.066 35 A N -0.897 121.936 122.820 0.023 0.000 1.968 35 A HA -0.198 4.148 4.320 0.043 0.000 0.217 35 A C 0.936 178.571 177.584 0.084 0.000 1.169 35 A CA 2.525 54.590 52.037 0.046 0.000 0.638 35 A CB -0.355 18.662 19.000 0.029 0.000 0.812 35 A HN 0.368 8.526 8.150 0.013 0.000 0.446 36 D N -4.242 116.205 120.400 0.078 0.000 2.363 36 D HA -0.100 4.569 4.640 0.048 0.000 0.226 36 D C -0.942 175.411 176.300 0.088 0.000 1.020 36 D CA -0.087 53.951 54.000 0.064 0.000 0.892 36 D CB -0.170 40.653 40.800 0.039 0.000 0.900 36 D HN -0.071 8.325 8.370 0.064 0.012 0.531 37 W N 1.442 122.702 121.300 -0.067 0.000 2.315 37 W HA -0.067 4.705 4.660 -0.051 -0.142 0.316 37 W C -1.798 174.697 176.519 -0.041 0.000 1.211 37 W CA 0.642 57.936 57.345 -0.085 0.000 1.201 37 W CB 1.350 30.697 29.460 -0.188 0.000 1.184 37 W HN -0.617 7.492 8.180 0.243 0.217 0.544 38 V N 1.082 120.643 119.914 -0.588 0.000 3.120 38 V HA 0.035 4.222 4.120 0.112 0.000 0.303 38 V C -1.387 174.167 176.094 -0.901 0.000 1.238 38 V CA -3.260 58.801 62.300 -0.399 0.000 1.008 38 V CB 3.125 34.868 31.823 -0.133 0.000 1.064 38 V HN -0.315 7.178 8.190 -1.162 0.000 0.434 39 C N 4.046 123.212 119.300 -0.223 0.000 2.262 39 C HA -0.014 4.598 4.460 0.253 0.000 0.410 39 C C -0.218 174.599 174.990 -0.288 0.000 1.495 39 C CA -1.225 57.807 59.018 0.023 0.000 1.410 39 C CB -1.432 26.484 27.740 0.295 0.000 2.542 39 C HN 0.125 8.479 8.230 0.206 0.000 0.624 40 P HA 0.039 4.250 4.420 -0.349 0.000 0.228 40 P C -1.991 175.068 177.300 -0.401 0.000 1.748 40 P CA 0.525 63.374 63.100 -0.418 0.000 0.909 40 P CB -1.848 29.620 31.700 -0.386 0.000 1.882 41 V N -1.464 118.267 119.914 -0.305 0.000 3.273 41 V HA 0.052 4.043 4.120 -0.216 0.000 0.208 41 V C 0.474 176.497 176.094 -0.119 0.000 1.464 41 V CA 1.394 63.558 62.300 -0.227 0.000 1.270 41 V CB 2.001 33.669 31.823 -0.260 0.000 1.161 41 V HN 0.226 8.188 8.190 -0.236 0.087 0.512 42 C N -2.287 116.956 119.300 -0.094 0.000 2.426 42 C HA 0.559 4.986 4.460 -0.055 0.000 0.436 42 C C 0.729 175.679 174.990 -0.066 0.000 1.380 42 C CA -0.386 58.596 59.018 -0.061 0.000 2.446 42 C CB 3.749 31.466 27.740 -0.037 0.000 2.794 42 C HN -0.000 8.171 8.230 -0.098 0.000 0.559 43 G N 1.000 109.756 108.800 -0.074 0.000 3.134 43 G HA2 -0.246 3.650 3.960 -0.106 0.000 0.195 43 G HA3 -0.246 3.678 3.960 -0.059 0.000 0.195 43 G C -1.488 173.388 174.900 -0.040 0.000 1.054 43 G CA -0.039 45.018 45.100 -0.073 0.000 0.828 43 G HN -0.338 7.909 8.290 -0.072 0.000 0.462 44 A N 4.699 127.507 122.820 -0.021 0.000 2.630 44 A HA -0.171 4.152 4.320 0.006 0.000 0.231 44 A C -2.339 175.287 177.584 0.070 0.000 1.023 44 A CA 0.390 52.432 52.037 0.007 0.000 0.773 44 A CB -0.578 18.407 19.000 -0.026 0.000 0.923 44 A HN -0.461 7.671 8.150 -0.030 0.000 0.497 45 P HA 0.036 4.555 4.420 0.165 0.000 0.274 45 P C 0.847 178.358 177.300 0.352 0.000 1.237 45 P CA -0.984 62.221 63.100 0.175 0.000 0.793 45 P CB 0.938 32.711 31.700 0.121 0.000 0.977 46 K N 1.739 122.441 120.400 0.503 0.000 2.360 46 K HA -0.402 4.729 4.320 1.351 0.000 0.201 46 K C 1.295 178.232 176.600 0.563 0.000 1.046 46 K CA 3.395 60.168 56.287 0.811 0.000 0.940 46 K CB -1.082 31.743 32.500 0.541 0.000 0.748 46 K HN -0.109 8.387 8.250 0.410 0.000 0.465 47 S N -1.849 114.038 115.700 0.311 0.000 2.507 47 S HA -0.139 4.438 4.470 0.177 0.000 0.235 47 S C 0.426 175.107 174.600 0.136 0.000 0.988 47 S CA 1.727 60.037 58.200 0.183 0.000 0.944 47 S CB -0.380 62.890 63.200 0.117 0.000 0.762 47 S HN 0.103 8.526 8.310 0.264 0.045 0.526 48 E N 0.613 120.907 120.200 0.157 0.000 2.511 48 E HA 0.118 4.483 4.350 0.026 0.000 0.214 48 E C -1.942 174.634 176.600 -0.040 0.000 1.062 48 E CA -0.783 55.641 56.400 0.041 0.000 1.213 48 E CB 0.361 30.060 29.700 -0.002 0.000 1.214 48 E HN -0.003 8.308 8.360 0.240 0.193 0.441 49 F N -0.557 119.369 119.950 -0.040 0.000 2.520 49 F HA 0.445 5.063 4.527 -0.083 -0.141 0.322 49 F C -1.167 174.449 175.800 -0.307 0.000 1.103 49 F CA -1.352 56.523 58.000 -0.208 0.000 0.926 49 F CB 3.917 42.602 39.000 -0.525 0.000 1.154 49 F HN -0.761 7.563 8.300 0.169 0.078 0.453 50 E N 1.327 121.572 120.200 0.075 0.000 2.408 50 E HA 0.337 4.655 4.350 -0.052 0.000 0.275 50 E C -2.244 174.451 176.600 0.160 0.000 0.935 50 E CA -2.414 54.006 56.400 0.034 0.000 0.775 50 E CB 3.955 33.669 29.700 0.024 0.000 1.277 50 E HN 0.184 8.654 8.360 0.185 0.000 0.455 51 A N 0.255 123.178 122.820 0.171 0.000 2.316 51 A HA 0.161 4.623 4.320 0.237 0.000 0.311 51 A C -0.525 177.099 177.584 0.067 0.000 1.339 51 A CA -0.619 51.528 52.037 0.184 0.000 0.960 51 A CB -0.514 18.593 19.000 0.179 0.000 1.152 51 A HN 0.467 8.681 8.150 0.108 0.000 0.547 52 A N 0.000 122.852 122.820 0.053 0.000 2.254 52 A HA 0.000 4.335 4.320 0.025 0.000 0.244 52 A CA 0.000 52.053 52.037 0.026 0.000 0.836 52 A CB 0.000 19.021 19.000 0.034 0.000 0.831 52 A HN 0.000 8.195 8.150 0.074 0.000 0.486