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 2kb7_1_P DATA FIRST_RESID 1 DATA SEQUENCE AMEKVQYLTR SAIRRASTIE MPQQARQNLQ NLFINFALIL IFLLLIAIIV DATA SEQUENCE MLL 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 4.317 4.320 -0.005 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 M N 1.871 121.468 119.600 -0.005 0.000 2.241 2 M HA 0.094 4.573 4.480 -0.001 0.000 0.335 2 M C 0.429 176.732 176.300 0.004 0.000 1.122 2 M CA 0.102 55.400 55.300 -0.003 0.000 1.164 2 M CB 1.190 33.783 32.600 -0.011 0.000 1.459 2 M HN 0.040 8.325 8.290 -0.009 0.000 0.461 3 E N 1.450 121.657 120.200 0.011 0.000 2.031 3 E HA -0.309 4.050 4.350 0.016 0.000 0.193 3 E C 0.010 176.628 176.600 0.030 0.000 0.994 3 E CA 1.428 57.840 56.400 0.020 0.000 0.800 3 E CB 0.058 29.772 29.700 0.024 0.000 0.752 3 E HN 0.148 8.514 8.360 0.010 0.000 0.447 4 K N -6.607 113.817 120.400 0.040 0.000 3.445 4 K HA -0.329 4.041 4.320 0.083 0.000 0.316 4 K C 1.000 177.662 176.600 0.103 0.000 1.278 4 K CA 0.871 57.199 56.287 0.067 0.000 0.976 4 K CB -1.292 31.227 32.500 0.031 0.000 1.238 4 K HN -0.076 8.195 8.250 0.034 0.000 0.430 5 V N -1.352 118.603 119.914 0.068 0.000 2.488 5 V HA -0.311 3.843 4.120 0.057 0.000 0.246 5 V C 0.584 176.712 176.094 0.056 0.000 1.046 5 V CA 3.324 65.657 62.300 0.055 0.000 1.053 5 V CB 0.074 31.917 31.823 0.032 0.000 0.679 5 V HN -0.166 7.895 8.190 0.052 0.160 0.458 6 Q N 0.125 119.963 119.800 0.065 0.000 2.079 6 Q HA -0.335 4.020 4.340 0.026 0.000 0.200 6 Q C 1.785 177.825 176.000 0.066 0.000 0.974 6 Q CA 3.202 59.037 55.803 0.053 0.000 0.840 6 Q CB -0.774 27.997 28.738 0.055 0.000 0.898 6 Q HN 0.235 8.530 8.270 0.066 0.014 0.430 7 Y N -1.063 119.235 120.300 -0.003 0.000 2.114 7 Y HA -0.379 4.169 4.550 -0.004 0.000 0.284 7 Y C 1.412 177.309 175.900 -0.004 0.000 1.143 7 Y CA 3.069 61.167 58.100 -0.004 0.000 1.135 7 Y CB -0.381 38.077 38.460 -0.004 0.000 0.980 7 Y HN -0.207 8.209 8.280 0.227 0.000 0.499 8 L N -2.196 119.050 121.223 0.039 0.000 2.081 8 L HA -0.418 3.859 4.340 -0.104 0.000 0.212 8 L C 2.733 179.527 176.870 -0.127 0.000 1.080 8 L CA 2.851 57.659 54.840 -0.053 0.000 0.754 8 L CB -0.386 41.698 42.059 0.042 0.000 0.893 8 L HN -0.546 7.806 8.230 0.203 0.000 0.433 9 T N -0.248 114.256 114.554 -0.083 0.000 2.708 9 T HA -0.418 3.894 4.350 -0.063 0.000 0.266 9 T C 1.935 176.563 174.700 -0.120 0.000 1.037 9 T CA 4.375 66.429 62.100 -0.077 0.000 1.146 9 T CB -0.560 68.284 68.868 -0.040 0.000 0.865 9 T HN -0.398 7.724 8.240 -0.038 0.095 0.435 10 R N 1.246 121.646 120.500 -0.167 0.000 2.091 10 R HA -0.347 3.922 4.340 -0.118 0.000 0.238 10 R C 2.509 178.669 176.300 -0.234 0.000 1.136 10 R CA 3.509 59.499 56.100 -0.185 0.000 0.959 10 R CB 0.022 30.203 30.300 -0.198 0.000 0.856 10 R HN -0.153 7.943 8.270 -0.162 0.077 0.437 11 S N -1.272 114.208 115.700 -0.367 0.000 2.428 11 S HA -0.201 4.112 4.470 -0.263 0.000 0.230 11 S C 1.854 176.354 174.600 -0.167 0.000 1.014 11 S CA 3.143 61.160 58.200 -0.306 0.000 0.957 11 S CB -0.530 62.426 63.200 -0.407 0.000 0.784 11 S HN 0.022 8.034 8.310 -0.488 0.005 0.499 12 A N 2.447 125.182 122.820 -0.142 0.000 1.902 12 A HA -0.200 4.073 4.320 -0.078 0.000 0.217 12 A C 1.810 179.349 177.584 -0.075 0.000 1.181 12 A CA 2.777 54.761 52.037 -0.089 0.000 0.623 12 A CB -0.809 18.149 19.000 -0.071 0.000 0.818 12 A HN -0.058 7.839 8.150 -0.169 0.152 0.443 13 I N -2.297 118.225 120.570 -0.079 0.000 2.617 13 I HA -0.294 3.844 4.170 -0.052 0.000 0.256 13 I C 1.008 177.089 176.117 -0.060 0.000 1.167 13 I CA 1.300 62.563 61.300 -0.062 0.000 1.469 13 I CB 0.124 38.091 38.000 -0.055 0.000 1.098 13 I HN -0.615 7.529 8.210 -0.095 0.009 0.436 14 R N 0.333 120.788 120.500 -0.075 0.000 2.083 14 R HA -0.389 3.919 4.340 -0.053 0.000 0.237 14 R C 2.650 178.920 176.300 -0.051 0.000 1.137 14 R CA 3.312 59.374 56.100 -0.063 0.000 0.951 14 R CB -0.343 29.910 30.300 -0.078 0.000 0.851 14 R HN -0.587 7.495 8.270 -0.097 0.130 0.434 15 R N -2.452 118.016 120.500 -0.055 0.000 2.154 15 R HA -0.430 3.933 4.340 -0.041 -0.048 0.248 15 R C 1.723 177.998 176.300 -0.043 0.000 1.155 15 R CA 3.384 59.456 56.100 -0.047 0.000 0.979 15 R CB -0.524 29.746 30.300 -0.050 0.000 0.869 15 R HN -0.420 7.809 8.270 -0.066 0.001 0.452 16 A N -2.397 120.397 122.820 -0.043 0.000 2.024 16 A HA -0.223 4.073 4.320 -0.041 0.000 0.220 16 A C 0.857 178.422 177.584 -0.032 0.000 1.164 16 A CA 2.537 54.551 52.037 -0.038 0.000 0.643 16 A CB -0.842 18.136 19.000 -0.035 0.000 0.806 16 A HN -0.242 7.729 8.150 -0.047 0.151 0.451 17 S N -2.313 113.368 115.700 -0.031 0.000 2.317 17 S HA -0.050 4.407 4.470 -0.021 0.000 0.212 17 S C 1.103 175.690 174.600 -0.022 0.000 1.030 17 S CA 2.233 60.419 58.200 -0.024 0.000 0.970 17 S CB 0.581 63.766 63.200 -0.024 0.000 0.928 17 S HN 0.019 8.121 8.310 -0.035 0.186 0.451 18 T N 0.320 114.859 114.554 -0.024 0.000 3.448 18 T HA 0.267 4.607 4.350 -0.018 0.000 0.271 18 T C -0.318 174.368 174.700 -0.023 0.000 1.002 18 T CA -1.961 60.127 62.100 -0.020 0.000 0.995 18 T CB 0.487 69.346 68.868 -0.015 0.000 1.153 18 T HN -0.503 7.720 8.240 -0.027 0.000 0.510 19 I N 1.643 122.195 120.570 -0.030 0.000 2.354 19 I HA -0.372 3.776 4.170 -0.036 0.000 0.258 19 I C -1.121 174.979 176.117 -0.028 0.000 1.111 19 I CA 2.789 64.068 61.300 -0.035 0.000 1.390 19 I CB 0.255 38.228 38.000 -0.046 0.000 1.072 19 I HN 0.102 8.238 8.210 -0.032 0.054 0.441 20 E N -1.076 119.110 120.200 -0.023 0.000 2.768 20 E HA 0.101 4.442 4.350 -0.015 0.000 0.290 20 E C -0.740 175.853 176.600 -0.011 0.000 1.100 20 E CA -1.054 55.336 56.400 -0.016 0.000 0.768 20 E CB 0.167 29.858 29.700 -0.016 0.000 1.501 20 E HN -0.469 7.822 8.360 -0.022 0.056 0.384 21 M N 0.287 119.881 119.600 -0.009 0.000 2.088 21 M HA -0.132 4.344 4.480 -0.006 0.000 0.256 21 M C -1.609 174.689 176.300 -0.003 0.000 1.071 21 M CA 0.399 55.696 55.300 -0.005 0.000 1.097 21 M CB -2.939 29.659 32.600 -0.003 0.000 1.315 21 M HN -0.300 7.985 8.290 -0.009 0.000 0.406 22 P HA -0.031 4.389 4.420 0.000 0.000 0.260 22 P C 0.250 177.550 177.300 0.001 0.000 1.172 22 P CA 0.279 63.379 63.100 -0.000 0.000 0.760 22 P CB 0.120 31.820 31.700 0.000 0.000 0.773 23 Q N 2.452 122.253 119.800 0.002 0.000 2.436 23 Q HA -0.269 4.072 4.340 0.003 0.000 0.209 23 Q C 1.350 177.353 176.000 0.005 0.000 0.965 23 Q CA 2.440 58.245 55.803 0.003 0.000 0.910 23 Q CB 0.111 28.851 28.738 0.003 0.000 0.980 23 Q HN 0.501 8.772 8.270 0.002 0.000 0.491 24 Q N -0.539 119.264 119.800 0.005 0.000 2.388 24 Q HA 0.045 4.390 4.340 0.009 0.000 0.204 24 Q C 1.156 177.161 176.000 0.009 0.000 0.946 24 Q CA 1.600 57.408 55.803 0.007 0.000 0.880 24 Q CB -0.059 28.682 28.738 0.006 0.000 0.997 24 Q HN -0.070 8.139 8.270 0.004 0.064 0.552 25 A N 0.336 123.159 122.820 0.006 0.000 2.019 25 A HA -0.211 4.114 4.320 0.008 0.000 0.219 25 A C 2.153 179.741 177.584 0.006 0.000 1.164 25 A CA 2.652 54.692 52.037 0.005 0.000 0.644 25 A CB -1.162 17.838 19.000 0.001 0.000 0.805 25 A HN 0.344 8.496 8.150 0.004 0.000 0.449 26 R N -2.402 118.101 120.500 0.004 0.000 2.081 26 R HA -0.309 4.029 4.340 -0.003 0.000 0.235 26 R C 2.434 178.742 176.300 0.014 0.000 1.131 26 R CA 3.404 59.506 56.100 0.003 0.000 0.960 26 R CB -0.046 30.254 30.300 0.001 0.000 0.856 26 R HN -0.317 7.930 8.270 0.004 0.025 0.436 27 Q N -2.678 117.134 119.800 0.019 0.000 2.297 27 Q HA -0.095 4.267 4.340 0.036 0.000 0.203 27 Q C 2.045 178.067 176.000 0.037 0.000 0.931 27 Q CA 1.848 57.669 55.803 0.029 0.000 0.885 27 Q CB -0.077 28.675 28.738 0.024 0.000 0.991 27 Q HN -0.587 7.605 8.270 0.015 0.087 0.498 28 N N 1.634 120.351 118.700 0.028 0.000 2.084 28 N HA -0.236 4.523 4.740 0.032 0.000 0.190 28 N C 2.316 177.851 175.510 0.040 0.000 1.030 28 N CA 3.131 56.199 53.050 0.030 0.000 0.849 28 N CB -0.026 38.473 38.487 0.019 0.000 1.012 28 N HN 0.438 8.716 8.380 0.021 0.114 0.423 29 L N -1.705 119.539 121.223 0.035 0.000 2.056 29 L HA -0.244 4.120 4.340 0.040 0.000 0.207 29 L C 2.203 179.122 176.870 0.081 0.000 1.078 29 L CA 2.916 57.781 54.840 0.042 0.000 0.749 29 L CB -0.349 41.721 42.059 0.018 0.000 0.901 29 L HN -0.406 7.839 8.230 0.025 0.000 0.433 30 Q N -1.883 117.963 119.800 0.076 0.000 2.230 30 Q HA -0.281 4.151 4.340 0.153 0.000 0.202 30 Q C 2.687 178.795 176.000 0.179 0.000 0.963 30 Q CA 2.604 58.483 55.803 0.126 0.000 0.866 30 Q CB -0.805 27.979 28.738 0.077 0.000 0.931 30 Q HN -0.478 7.822 8.270 0.049 0.000 0.452 31 N N 1.422 120.191 118.700 0.115 0.000 2.120 31 N HA -0.236 4.564 4.740 0.099 0.000 0.188 31 N C 2.119 177.699 175.510 0.117 0.000 1.024 31 N CA 3.167 56.277 53.050 0.099 0.000 0.852 31 N CB -0.493 38.030 38.487 0.061 0.000 1.003 31 N HN 0.537 8.734 8.380 0.085 0.234 0.424 32 L N -0.672 120.626 121.223 0.125 0.000 2.046 32 L HA -0.386 4.018 4.340 0.107 0.000 0.208 32 L C 1.907 178.905 176.870 0.213 0.000 1.077 32 L CA 3.188 58.106 54.840 0.131 0.000 0.747 32 L CB -0.358 41.753 42.059 0.087 0.000 0.896 32 L HN -0.544 7.745 8.230 0.110 0.006 0.432 33 F N 0.815 120.829 119.950 0.106 0.000 2.102 33 F HA -0.419 4.256 4.527 0.247 0.000 0.298 33 F C 1.761 177.659 175.800 0.163 0.000 1.105 33 F CA 3.900 61.997 58.000 0.162 0.000 1.239 33 F CB 0.241 39.300 39.000 0.098 0.000 0.991 33 F HN -0.629 7.782 8.300 0.333 0.089 0.474 34 I N -1.341 119.313 120.570 0.141 0.000 2.179 34 I HA -0.576 3.549 4.170 -0.074 0.000 0.242 34 I C 2.159 178.248 176.117 -0.047 0.000 1.088 34 I CA 2.550 63.859 61.300 0.015 0.000 1.357 34 I CB -1.466 36.590 38.000 0.095 0.000 1.051 34 I HN 0.526 8.796 8.210 0.286 0.111 0.409 35 N N 0.528 119.241 118.700 0.021 0.000 2.142 35 N HA -0.304 4.426 4.740 -0.016 0.000 0.186 35 N C 2.295 177.810 175.510 0.007 0.000 1.023 35 N CA 2.827 55.885 53.050 0.014 0.000 0.852 35 N CB -0.016 38.499 38.487 0.047 0.000 0.998 35 N HN 0.442 8.738 8.380 0.068 0.125 0.424 36 F N 1.200 121.081 119.950 -0.115 0.000 2.269 36 F HA -0.260 4.219 4.527 -0.080 0.000 0.301 36 F C 0.772 176.452 175.800 -0.200 0.000 1.082 36 F CA 2.725 60.646 58.000 -0.131 0.000 1.360 36 F CB -0.090 38.843 39.000 -0.111 0.000 1.041 36 F HN 0.519 8.787 8.300 0.171 0.135 0.512 37 A N 0.055 122.606 122.820 -0.448 0.000 1.930 37 A HA -0.215 3.701 4.320 -0.673 0.000 0.215 37 A C 1.636 179.022 177.584 -0.329 0.000 1.176 37 A CA 2.943 54.666 52.037 -0.523 0.000 0.632 37 A CB -0.924 17.771 19.000 -0.509 0.000 0.819 37 A HN 0.184 8.005 8.150 -0.312 0.141 0.445 38 L N -1.214 119.883 121.223 -0.211 0.000 2.083 38 L HA -0.426 3.866 4.340 -0.081 0.000 0.209 38 L C 2.276 179.095 176.870 -0.086 0.000 1.083 38 L CA 3.169 57.942 54.840 -0.111 0.000 0.752 38 L CB -0.328 41.684 42.059 -0.078 0.000 0.899 38 L HN -0.393 7.628 8.230 -0.192 0.094 0.433 39 I N -1.195 119.284 120.570 -0.151 0.000 2.226 39 I HA -0.540 3.624 4.170 -0.010 0.000 0.245 39 I C 1.861 177.908 176.117 -0.117 0.000 1.100 39 I CA 4.213 65.454 61.300 -0.099 0.000 1.374 39 I CB -0.247 37.685 38.000 -0.114 0.000 1.057 39 I HN -0.577 7.504 8.210 -0.199 0.009 0.413 40 L N -0.861 120.171 121.223 -0.318 0.000 2.027 40 L HA -0.406 3.798 4.340 -0.227 0.000 0.206 40 L C 2.195 178.974 176.870 -0.151 0.000 1.074 40 L CA 3.419 58.087 54.840 -0.287 0.000 0.745 40 L CB -0.209 41.579 42.059 -0.453 0.000 0.898 40 L HN -0.761 7.109 8.230 -0.485 0.069 0.433 41 I N -0.591 119.900 120.570 -0.132 0.000 2.226 41 I HA -0.570 3.547 4.170 -0.087 0.000 0.245 41 I C 1.425 177.531 176.117 -0.019 0.000 1.100 41 I CA 3.962 65.219 61.300 -0.071 0.000 1.374 41 I CB 0.161 38.127 38.000 -0.057 0.000 1.057 41 I HN 0.573 8.555 8.210 -0.185 0.117 0.413 42 F N 0.487 120.374 119.950 -0.105 0.000 2.102 42 F HA -0.434 4.055 4.527 -0.063 0.000 0.298 42 F C 1.278 177.037 175.800 -0.068 0.000 1.105 42 F CA 4.332 62.287 58.000 -0.076 0.000 1.239 42 F CB 0.125 39.083 39.000 -0.071 0.000 0.991 42 F HN 0.048 8.323 8.300 0.146 0.113 0.474 43 L N -1.977 119.220 121.223 -0.043 0.000 2.046 43 L HA -0.451 3.774 4.340 -0.192 0.000 0.208 43 L C 2.184 178.949 176.870 -0.175 0.000 1.077 43 L CA 3.209 57.975 54.840 -0.122 0.000 0.747 43 L CB -0.273 41.774 42.059 -0.020 0.000 0.896 43 L HN -0.210 8.079 8.230 0.098 0.000 0.432 44 L N -1.824 119.318 121.223 -0.136 0.000 2.093 44 L HA -0.384 3.894 4.340 -0.103 0.000 0.208 44 L C 2.233 179.016 176.870 -0.146 0.000 1.085 44 L CA 3.066 57.835 54.840 -0.119 0.000 0.755 44 L CB -0.385 41.618 42.059 -0.093 0.000 0.904 44 L HN 0.031 8.195 8.230 -0.111 0.000 0.435 45 L N -1.152 119.958 121.223 -0.188 0.000 2.046 45 L HA -0.420 3.840 4.340 -0.133 0.000 0.208 45 L C 2.344 179.071 176.870 -0.237 0.000 1.077 45 L CA 3.308 58.032 54.840 -0.193 0.000 0.747 45 L CB -0.342 41.601 42.059 -0.193 0.000 0.896 45 L HN 0.344 8.270 8.230 -0.192 0.188 0.432 46 I N -0.910 119.442 120.570 -0.363 0.000 2.286 46 I HA -0.507 3.502 4.170 -0.268 0.000 0.248 46 I C 1.010 177.019 176.117 -0.181 0.000 1.115 46 I CA 2.377 63.492 61.300 -0.309 0.000 1.392 46 I CB -0.387 37.366 38.000 -0.411 0.000 1.065 46 I HN -0.312 7.607 8.210 -0.485 0.000 0.418 47 A N 0.440 123.164 122.820 -0.160 0.000 1.883 47 A HA -0.359 3.907 4.320 -0.090 0.000 0.217 47 A C 2.215 179.748 177.584 -0.085 0.000 1.186 47 A CA 3.483 55.458 52.037 -0.103 0.000 0.624 47 A CB -1.107 17.840 19.000 -0.087 0.000 0.822 47 A HN -0.539 7.488 8.150 -0.191 0.008 0.444 48 I N -1.334 119.183 120.570 -0.090 0.000 2.226 48 I HA -0.552 3.585 4.170 -0.056 0.000 0.245 48 I C 1.946 178.024 176.117 -0.065 0.000 1.100 48 I CA 4.243 65.502 61.300 -0.069 0.000 1.374 48 I CB -0.115 37.845 38.000 -0.067 0.000 1.057 48 I HN -0.405 7.741 8.210 -0.107 0.000 0.413 49 I N -0.299 120.223 120.570 -0.081 0.000 2.252 49 I HA -0.421 3.716 4.170 -0.055 0.000 0.245 49 I C 2.300 178.382 176.117 -0.058 0.000 1.102 49 I CA 2.743 64.002 61.300 -0.068 0.000 1.385 49 I CB -1.594 36.356 38.000 -0.083 0.000 1.064 49 I HN -0.133 8.015 8.210 -0.104 0.000 0.414 50 V N 0.291 120.164 119.914 -0.067 0.000 2.295 50 V HA -0.436 3.657 4.120 -0.046 0.000 0.246 50 V C 2.368 178.438 176.094 -0.041 0.000 1.049 50 V CA 4.366 66.634 62.300 -0.052 0.000 1.024 50 V CB -0.234 31.554 31.823 -0.057 0.000 0.648 50 V HN 0.407 8.429 8.190 -0.085 0.118 0.447 51 M N -2.354 117.220 119.600 -0.043 0.000 2.296 51 M HA -0.325 4.138 4.480 -0.030 0.000 0.265 51 M C 1.757 178.039 176.300 -0.030 0.000 1.064 51 M CA 2.914 58.194 55.300 -0.034 0.000 1.109 51 M CB 0.229 32.808 32.600 -0.035 0.000 1.396 51 M HN 0.112 8.255 8.290 -0.052 0.116 0.430 52 L N -0.131 121.072 121.223 -0.033 0.000 2.079 52 L HA -0.202 4.123 4.340 -0.025 0.000 0.210 52 L C 0.128 176.984 176.870 -0.023 0.000 1.081 52 L CA 2.232 57.055 54.840 -0.028 0.000 0.752 52 L CB 0.394 42.434 42.059 -0.030 0.000 0.896 52 L HN -0.169 7.803 8.230 -0.040 0.234 0.433 53 L N 0.000 121.209 121.223 -0.024 0.000 0.000 53 L HA 0.000 4.330 4.340 -0.017 0.000 0.000 53 L CA 0.000 54.828 54.840 -0.019 0.000 0.000 53 L CB 0.000 42.047 42.059 -0.020 0.000 0.000 53 L HN 0.000 8.206 8.230 -0.028 0.007 0.000