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 2ki9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVRLAKTLGL VLAVLLICWF PVLALMAHSL ATT 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 4.643 4.640 0.005 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 V N -3.428 116.490 119.914 0.007 0.000 3.379 2 V HA 0.133 4.257 4.120 0.006 0.000 0.249 2 V C 0.079 176.177 176.094 0.006 0.000 1.184 2 V CA 1.037 63.341 62.300 0.007 0.000 1.106 2 V CB 0.997 32.826 31.823 0.009 0.000 0.826 2 V HN -0.106 8.089 8.190 0.008 0.000 0.465 3 R N 0.307 120.811 120.500 0.006 0.000 2.052 3 R HA -0.132 4.211 4.340 0.004 0.000 0.224 3 R C 0.113 176.415 176.300 0.003 0.000 1.165 3 R CA 1.626 57.728 56.100 0.004 0.000 0.939 3 R CB -0.111 30.191 30.300 0.004 0.000 0.834 3 R HN -0.236 8.038 8.270 0.006 0.000 0.435 4 L N -3.626 117.598 121.223 0.001 0.000 2.910 4 L HA 0.136 4.476 4.340 0.000 0.000 0.222 4 L C -1.280 175.590 176.870 -0.001 0.000 1.846 4 L CA -1.088 53.752 54.840 0.000 0.000 2.581 4 L CB 1.536 43.595 42.059 -0.001 0.000 2.436 4 L HN -0.392 7.839 8.230 0.002 0.000 0.659 5 A N -5.249 117.569 122.820 -0.002 0.000 2.897 5 A HA 0.160 4.768 4.320 -0.003 -0.290 0.230 5 A C -1.325 176.255 177.584 -0.007 0.000 0.896 5 A CA -0.168 51.866 52.037 -0.004 0.000 1.114 5 A CB 0.244 19.242 19.000 -0.003 0.000 1.230 5 A HN 0.080 8.228 8.150 -0.003 0.000 0.481 6 K N -2.422 117.973 120.400 -0.008 0.000 3.080 6 K HA 0.238 4.550 4.320 -0.014 0.000 0.200 6 K C 1.348 177.940 176.600 -0.013 0.000 1.741 6 K CA 1.503 57.783 56.287 -0.012 0.000 1.386 6 K CB 1.674 34.167 32.500 -0.011 0.000 2.059 6 K HN 0.302 8.830 8.250 -0.006 -0.281 0.612 7 T N 3.900 118.449 114.554 -0.009 0.000 2.652 7 T HA -0.303 4.039 4.350 -0.012 0.000 0.267 7 T C 1.931 176.625 174.700 -0.010 0.000 1.039 7 T CA 4.826 66.920 62.100 -0.009 0.000 1.153 7 T CB -0.534 68.332 68.868 -0.004 0.000 0.863 7 T HN -0.204 8.037 8.240 -0.007 -0.005 0.428 8 L N -0.769 120.451 121.223 -0.006 0.000 2.131 8 L HA -0.102 4.236 4.340 -0.003 0.000 0.206 8 L C 1.958 178.819 176.870 -0.014 0.000 1.087 8 L CA 2.277 57.115 54.840 -0.004 0.000 0.767 8 L CB -0.762 41.300 42.059 0.004 0.000 0.917 8 L HN 0.378 8.978 8.230 -0.003 -0.372 0.441 9 G N -0.096 108.696 108.800 -0.014 0.000 2.476 9 G HA2 -0.399 3.550 3.960 -0.018 0.000 0.218 9 G HA3 -0.399 3.550 3.960 -0.018 0.000 0.218 9 G C 1.145 176.024 174.900 -0.034 0.000 1.164 9 G CA 2.237 47.325 45.100 -0.020 0.000 0.768 9 G HN -0.364 8.261 8.290 -0.010 -0.342 0.560 10 L N 1.943 123.145 121.223 -0.035 0.000 1.976 10 L HA -0.461 3.846 4.340 -0.055 0.000 0.209 10 L C 2.083 178.911 176.870 -0.069 0.000 1.071 10 L CA 3.069 57.879 54.840 -0.050 0.000 0.746 10 L CB -0.015 42.018 42.059 -0.042 0.000 0.890 10 L HN 0.507 8.587 8.230 -0.027 0.134 0.432 11 V N -0.774 119.107 119.914 -0.056 0.000 2.250 11 V HA -0.681 3.385 4.120 -0.090 0.000 0.250 11 V C 1.952 177.989 176.094 -0.096 0.000 1.060 11 V CA 4.619 66.877 62.300 -0.070 0.000 1.030 11 V CB -0.309 31.497 31.823 -0.029 0.000 0.643 11 V HN -0.180 7.987 8.190 -0.039 0.000 0.445 12 L N -0.790 120.395 121.223 -0.064 0.000 1.970 12 L HA -0.503 3.801 4.340 -0.059 0.000 0.212 12 L C 1.988 178.797 176.870 -0.102 0.000 1.071 12 L CA 3.649 58.451 54.840 -0.063 0.000 0.751 12 L CB -0.506 41.536 42.059 -0.029 0.000 0.889 12 L HN 0.780 8.850 8.230 -0.043 0.135 0.432 13 A N -1.643 121.123 122.820 -0.090 0.000 2.024 13 A HA -0.254 4.013 4.320 -0.088 0.000 0.220 13 A C 1.736 179.220 177.584 -0.167 0.000 1.164 13 A CA 2.938 54.913 52.037 -0.102 0.000 0.643 13 A CB -0.394 18.561 19.000 -0.075 0.000 0.806 13 A HN 0.500 8.488 8.150 -0.069 0.120 0.451 14 V N -2.095 117.701 119.914 -0.196 0.000 2.374 14 V HA -0.178 3.781 4.120 -0.268 0.000 0.241 14 V C 1.709 177.523 176.094 -0.467 0.000 1.034 14 V CA 2.634 64.767 62.300 -0.277 0.000 1.037 14 V CB 0.749 32.445 31.823 -0.211 0.000 0.682 14 V HN -0.010 7.845 8.190 -0.159 0.239 0.463 15 L N 1.405 122.369 121.223 -0.432 0.000 2.042 15 L HA -0.344 3.603 4.340 -0.780 -0.075 0.210 15 L C 1.989 178.288 176.870 -0.951 0.000 1.076 15 L CA 3.805 58.266 54.840 -0.633 0.000 0.749 15 L CB -0.196 41.650 42.059 -0.355 0.000 0.893 15 L HN 0.774 8.690 8.230 -0.291 0.140 0.432 16 L N -1.563 119.367 121.223 -0.489 0.000 2.270 16 L HA -0.363 4.000 4.340 0.038 0.000 0.217 16 L C 1.515 178.101 176.870 -0.472 0.000 1.107 16 L CA 3.188 57.873 54.840 -0.257 0.000 0.772 16 L CB 0.237 42.246 42.059 -0.084 0.000 0.902 16 L HN 0.337 8.264 8.230 -0.317 0.113 0.439 17 I N -4.804 115.197 120.570 -0.947 0.000 4.102 17 I HA -0.027 3.869 4.170 -0.457 0.000 0.325 17 I C -1.227 173.853 176.117 -1.729 0.000 1.471 17 I CA -0.459 60.283 61.300 -0.931 0.000 1.133 17 I CB 0.047 37.828 38.000 -0.366 0.000 1.184 17 I HN 0.084 7.571 8.210 -0.866 0.204 0.451 18 C N -1.919 115.950 119.300 -2.384 0.000 4.665 18 C HA 0.069 3.903 4.460 -1.043 0.000 0.452 18 C C -0.110 174.400 174.990 -0.800 0.000 1.647 18 C CA -0.165 58.048 59.018 -1.342 0.000 2.146 18 C CB 3.280 30.634 27.740 -0.644 0.000 3.201 18 C HN 0.188 6.679 8.230 -2.515 0.230 0.626 19 W N 1.733 122.768 121.300 -0.440 0.000 2.163 19 W HA -0.562 3.395 4.660 -1.172 0.000 0.316 19 W C 0.344 176.009 176.519 -1.423 0.000 1.266 19 W CA 2.852 59.651 57.345 -0.910 0.000 1.135 19 W CB -1.800 27.418 29.460 -0.404 0.000 0.926 19 W HN 0.366 7.143 8.180 -2.065 0.164 0.534 20 F N -7.888 112.378 119.950 0.527 0.000 1.919 20 F HA 0.373 5.045 4.527 0.241 0.000 0.298 20 F C -1.609 174.301 175.800 0.183 0.000 1.024 20 F CA 0.790 58.948 58.000 0.264 0.000 1.207 20 F CB -1.554 37.536 39.000 0.149 0.000 1.517 20 F HN -0.336 8.231 8.300 0.445 0.000 0.549 21 P HA 0.144 4.625 4.420 0.102 0.000 0.224 21 P C 0.290 177.524 177.300 -0.110 0.000 1.159 21 P CA 2.037 65.179 63.100 0.070 0.000 0.824 21 P CB -0.237 31.481 31.700 0.031 0.000 0.833 22 V N -1.147 118.514 119.914 -0.421 0.000 3.141 22 V HA -0.263 3.557 4.120 -0.500 0.000 0.265 22 V C 1.529 177.384 176.094 -0.399 0.000 1.126 22 V CA 2.903 64.720 62.300 -0.805 0.000 1.141 22 V CB -1.167 29.435 31.823 -2.035 0.000 0.743 22 V HN 0.061 7.980 8.190 -0.451 0.000 0.492 23 L N -1.406 119.877 121.223 0.101 0.000 1.988 23 L HA -0.216 4.405 4.340 0.467 0.000 0.207 23 L C 1.460 178.414 176.870 0.140 0.000 1.071 23 L CA 3.874 58.915 54.840 0.335 0.000 0.744 23 L CB -2.127 40.146 42.059 0.357 0.000 0.893 23 L HN -0.510 7.778 8.230 0.173 0.046 0.433 24 A N -1.417 121.463 122.820 0.099 0.000 1.948 24 A HA -0.298 4.072 4.320 0.083 0.000 0.220 24 A C 1.559 179.180 177.584 0.061 0.000 1.177 24 A CA 2.433 54.515 52.037 0.074 0.000 0.636 24 A CB -0.628 18.408 19.000 0.060 0.000 0.815 24 A HN 0.047 8.262 8.150 0.109 0.000 0.449 25 L N -2.428 118.801 121.223 0.009 0.000 2.007 25 L HA -0.208 4.145 4.340 0.022 0.000 0.205 25 L C 2.202 179.091 176.870 0.031 0.000 1.073 25 L CA 2.913 57.748 54.840 -0.007 0.000 0.744 25 L CB 0.051 42.051 42.059 -0.098 0.000 0.898 25 L HN -0.789 7.348 8.230 -0.025 0.078 0.435 26 M N 0.705 120.310 119.600 0.009 0.000 2.103 26 M HA -0.595 3.970 4.480 0.052 -0.054 0.255 26 M C 1.802 178.157 176.300 0.092 0.000 1.074 26 M CA 3.584 58.928 55.300 0.074 0.000 1.090 26 M CB -0.262 32.450 32.600 0.187 0.000 1.325 26 M HN 0.969 9.070 8.290 -0.055 0.156 0.403 27 A N -4.528 118.349 122.820 0.094 0.000 2.225 27 A HA -0.246 4.103 4.320 0.050 0.000 0.215 27 A C 1.102 178.723 177.584 0.061 0.000 1.164 27 A CA 2.194 54.270 52.037 0.065 0.000 0.710 27 A CB -0.454 18.580 19.000 0.056 0.000 0.780 27 A HN 0.295 8.397 8.150 0.100 0.108 0.473 28 H N -3.422 115.655 119.070 0.012 0.000 2.627 28 H HA 0.229 4.789 4.556 0.007 0.000 0.211 28 H C 1.159 176.486 175.328 -0.002 0.000 0.873 28 H CA 1.155 57.206 56.048 0.004 0.000 0.969 28 H CB 1.953 31.715 29.762 -0.000 0.000 1.328 28 H HN 0.426 8.560 8.280 0.157 0.240 0.423 29 S N 1.013 116.804 115.700 0.152 0.000 2.355 29 S HA -0.182 4.305 4.470 0.029 0.000 0.222 29 S C 1.380 176.016 174.600 0.059 0.000 1.031 29 S CA 2.985 61.217 58.200 0.052 0.000 0.993 29 S CB 0.144 63.336 63.200 -0.012 0.000 0.859 29 S HN 0.746 8.983 8.310 0.133 0.153 0.453 30 L N -0.487 120.773 121.223 0.061 0.000 2.131 30 L HA -0.130 4.236 4.340 0.045 0.000 0.206 30 L C -0.505 176.400 176.870 0.058 0.000 1.087 30 L CA 0.729 55.602 54.840 0.056 0.000 0.767 30 L CB 0.570 42.670 42.059 0.068 0.000 0.917 30 L HN -0.882 7.280 8.230 0.065 0.107 0.441 31 A N -2.791 120.069 122.820 0.067 0.000 2.060 31 A HA -0.317 4.012 4.320 0.015 0.000 0.267 31 A C 0.281 177.878 177.584 0.023 0.000 1.378 31 A CA 0.405 52.467 52.037 0.042 0.000 0.733 31 A CB -1.243 17.795 19.000 0.064 0.000 1.188 31 A HN -0.497 7.642 8.150 0.082 0.060 0.311 32 T N -0.642 113.922 114.554 0.016 0.000 2.684 32 T HA -0.292 4.069 4.350 0.019 0.000 0.267 32 T C 0.453 175.155 174.700 0.003 0.000 1.036 32 T CA 2.163 64.271 62.100 0.013 0.000 1.148 32 T CB 0.220 69.094 68.868 0.011 0.000 0.863 32 T HN 0.393 8.643 8.240 0.016 0.000 0.436 33 T N 0.000 114.549 114.554 -0.008 0.000 3.816 33 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 33 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 33 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 33 T HN 0.000 8.230 8.240 -0.016 0.000 0.658