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 3i9e_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 1.422 121.828 120.400 0.010 0.000 2.382 2 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 2 K C -0.669 175.943 176.600 0.020 0.000 1.009 2 K CA -0.084 56.209 56.287 0.010 0.000 0.970 2 K CB 0.621 33.123 32.500 0.003 0.000 0.934 2 K HN 0.527 nan 8.250 nan 0.000 0.479 3 R N 0.737 121.254 120.500 0.029 0.000 2.893 3 R HA 0.152 4.492 4.340 -0.000 0.000 0.223 3 R C 1.345 177.681 176.300 0.059 0.000 1.433 3 R CA -0.068 56.061 56.100 0.049 0.000 1.063 3 R CB 0.013 30.355 30.300 0.069 0.000 1.758 3 R HN 0.882 nan 8.270 nan 0.000 0.524 4 T N -3.275 111.336 114.554 0.096 0.000 3.065 4 T HA 0.080 4.430 4.350 -0.000 0.000 0.252 4 T C 0.376 175.194 174.700 0.196 0.000 1.099 4 T CA -0.124 62.047 62.100 0.117 0.000 1.063 4 T CB 0.198 69.135 68.868 0.116 0.000 0.948 4 T HN 0.501 nan 8.240 nan 0.000 0.506 5 W N 2.864 124.171 121.300 0.011 0.000 2.283 5 W HA 0.428 5.088 4.660 0.000 0.000 0.317 5 W C -1.218 175.310 176.519 0.015 0.000 1.042 5 W CA -0.854 56.499 57.345 0.015 0.000 1.348 5 W CB 0.887 30.355 29.460 0.012 0.000 1.216 5 W HN 0.107 nan 8.180 nan 0.000 0.404 6 Q N 6.516 125.945 119.800 -0.618 0.000 2.644 6 Q HA 0.255 4.595 4.340 -0.000 0.000 0.245 6 Q C -2.092 173.395 176.000 -0.855 0.000 1.064 6 Q CA -1.750 53.728 55.803 -0.541 0.000 0.860 6 Q CB 0.820 29.390 28.738 -0.281 0.000 1.145 6 Q HN 0.337 nan 8.270 nan 0.000 0.515 7 P HA -0.053 nan 4.420 nan 0.000 0.264 7 P C -0.356 176.702 177.300 -0.402 0.000 1.173 7 P CA 0.382 62.980 63.100 -0.835 0.000 0.761 7 P CB 0.418 31.953 31.700 -0.275 0.000 0.794 8 N N 0.937 119.478 118.700 -0.265 0.000 2.699 8 N HA 0.175 4.915 4.740 -0.000 0.000 0.271 8 N C 0.692 176.181 175.510 -0.036 0.000 1.216 8 N CA -0.616 52.357 53.050 -0.129 0.000 0.844 8 N CB 0.561 38.963 38.487 -0.142 0.000 1.462 8 N HN -0.072 nan 8.380 nan 0.000 0.555 9 R N 1.343 121.843 120.500 0.001 0.000 2.112 9 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 9 R C 1.944 178.263 176.300 0.032 0.000 1.137 9 R CA 1.856 57.978 56.100 0.037 0.000 0.944 9 R CB -0.264 30.056 30.300 0.032 0.000 0.857 9 R HN 0.570 nan 8.270 nan 0.000 0.435 10 R N 0.441 120.946 120.500 0.009 0.000 2.082 10 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 10 R C 2.067 178.367 176.300 0.000 0.000 1.136 10 R CA 2.165 58.268 56.100 0.005 0.000 0.935 10 R CB -0.240 30.056 30.300 -0.008 0.000 0.842 10 R HN 0.012 nan 8.270 nan 0.000 0.430 11 K N 0.602 120.993 120.400 -0.015 0.000 2.113 11 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 11 K C 2.045 178.634 176.600 -0.017 0.000 1.047 11 K CA 1.940 58.209 56.287 -0.028 0.000 0.928 11 K CB -0.261 32.211 32.500 -0.045 0.000 0.716 11 K HN 0.138 nan 8.250 nan 0.000 0.446 12 R N -0.694 119.834 120.500 0.046 0.000 2.075 12 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 12 R C 2.010 178.374 176.300 0.106 0.000 1.126 12 R CA 1.346 57.528 56.100 0.137 0.000 0.963 12 R CB -0.304 30.130 30.300 0.224 0.000 0.858 12 R HN 0.314 nan 8.270 nan 0.000 0.435 13 A N 0.320 123.185 122.820 0.075 0.000 1.935 13 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 13 A C 1.919 179.524 177.584 0.036 0.000 1.178 13 A CA 0.874 52.956 52.037 0.075 0.000 0.640 13 A CB -0.112 18.930 19.000 0.069 0.000 0.825 13 A HN 0.119 nan 8.150 nan 0.000 0.447 14 K N -0.373 120.030 120.400 0.005 0.000 2.152 14 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 14 K C 1.818 178.383 176.600 -0.060 0.000 1.048 14 K CA 2.129 58.405 56.287 -0.018 0.000 0.933 14 K CB -0.350 32.136 32.500 -0.024 0.000 0.721 14 K HN 0.490 nan 8.250 nan 0.000 0.447 15 T N -1.094 113.381 114.554 -0.132 0.000 3.053 15 T HA 0.064 4.414 4.350 -0.000 0.000 0.236 15 T C 0.801 175.322 174.700 -0.299 0.000 0.996 15 T CA 0.495 62.428 62.100 -0.279 0.000 1.185 15 T CB -0.040 68.522 68.868 -0.511 0.000 0.892 15 T HN 0.216 nan 8.240 nan 0.000 0.432 16 H N 0.838 119.939 119.070 0.052 0.000 2.517 16 H HA 0.401 4.957 4.556 -0.000 0.000 0.282 16 H C 1.293 176.653 175.328 0.053 0.000 1.023 16 H CA -0.346 55.729 56.048 0.046 0.000 1.169 16 H CB -0.492 29.305 29.762 0.058 0.000 1.454 16 H HN 0.298 nan 8.280 nan 0.000 0.556 17 G N 0.088 108.953 108.800 0.108 0.000 2.732 17 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.244 17 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.244 17 G C 0.663 175.642 174.900 0.131 0.000 1.226 17 G CA -0.396 44.781 45.100 0.128 0.000 0.860 17 G HN 0.331 nan 8.290 nan 0.000 0.583 18 F N 0.059 120.036 119.950 0.046 0.000 2.187 18 F HA 0.043 4.570 4.527 -0.000 0.000 0.295 18 F C 2.854 178.671 175.800 0.028 0.000 1.091 18 F CA 1.168 59.191 58.000 0.038 0.000 1.308 18 F CB 0.148 39.168 39.000 0.033 0.000 1.030 18 F HN 0.381 nan 8.300 nan 0.000 0.487 19 R N 0.369 121.053 120.500 0.307 0.000 2.115 19 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 19 R C 2.433 178.738 176.300 0.008 0.000 1.111 19 R CA 0.915 57.122 56.100 0.179 0.000 0.976 19 R CB -0.735 29.668 30.300 0.172 0.000 0.870 19 R HN 0.384 nan 8.270 nan 0.000 0.445 20 A N 1.629 124.455 122.820 0.010 0.000 1.883 20 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 20 A C 2.061 179.604 177.584 -0.069 0.000 1.186 20 A CA 1.289 53.313 52.037 -0.021 0.000 0.624 20 A CB -0.354 18.642 19.000 -0.006 0.000 0.822 20 A HN 0.197 nan 8.150 nan 0.000 0.444 21 R N -1.473 118.950 120.500 -0.129 0.000 2.148 21 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 21 R C 1.982 178.157 176.300 -0.210 0.000 1.088 21 R CA 1.016 57.018 56.100 -0.163 0.000 0.985 21 R CB -0.265 29.922 30.300 -0.188 0.000 0.880 21 R HN 0.431 nan 8.270 nan 0.000 0.451 22 M N 0.135 119.560 119.600 -0.291 0.000 2.175 22 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 22 M C 2.122 178.363 176.300 -0.099 0.000 1.063 22 M CA 1.282 56.448 55.300 -0.224 0.000 1.119 22 M CB -0.712 31.761 32.600 -0.212 0.000 1.377 22 M HN 0.055 nan 8.290 nan 0.000 0.415 23 R N 0.373 120.831 120.500 -0.069 0.000 2.139 23 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 23 R C 0.598 176.880 176.300 -0.031 0.000 1.145 23 R CA 1.573 57.653 56.100 -0.035 0.000 0.976 23 R CB -0.053 30.233 30.300 -0.024 0.000 0.866 23 R HN 0.478 nan 8.270 nan 0.000 0.449 24 T N -3.090 111.440 114.554 -0.040 0.000 2.918 24 T HA 0.340 4.690 4.350 -0.000 0.000 0.286 24 T C -1.851 172.830 174.700 -0.032 0.000 1.026 24 T CA -2.043 60.039 62.100 -0.030 0.000 1.031 24 T CB 2.153 71.005 68.868 -0.026 0.000 1.046 24 T HN -0.116 nan 8.240 nan 0.000 0.479 25 P HA 0.045 nan 4.420 nan 0.000 0.219 25 P C 1.599 178.886 177.300 -0.021 0.000 1.150 25 P CA 1.162 64.250 63.100 -0.020 0.000 0.814 25 P CB -0.395 31.298 31.700 -0.013 0.000 0.787 26 G N 0.188 108.977 108.800 -0.019 0.000 2.403 26 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 26 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 26 G C 1.840 176.726 174.900 -0.023 0.000 1.154 26 G CA 0.769 45.859 45.100 -0.016 0.000 0.784 26 G HN 0.384 nan 8.290 nan 0.000 0.538 27 G N 0.323 109.103 108.800 -0.033 0.000 2.421 27 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 27 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 27 G C 1.875 176.732 174.900 -0.072 0.000 1.143 27 G CA 0.321 45.392 45.100 -0.048 0.000 0.784 27 G HN 0.393 nan 8.290 nan 0.000 0.541 28 R N 0.086 120.544 120.500 -0.070 0.000 2.120 28 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 28 R C 2.359 178.629 176.300 -0.049 0.000 1.123 28 R CA 0.815 56.869 56.100 -0.077 0.000 0.975 28 R CB -0.076 30.191 30.300 -0.056 0.000 0.866 28 R HN 0.115 nan 8.270 nan 0.000 0.446 29 K N 0.477 120.858 120.400 -0.033 0.000 2.155 29 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 29 K C 2.032 178.622 176.600 -0.017 0.000 1.052 29 K CA 0.651 56.926 56.287 -0.019 0.000 0.948 29 K CB -0.092 32.401 32.500 -0.013 0.000 0.728 29 K HN 0.037 nan 8.250 nan 0.000 0.448 30 V N 1.933 121.833 119.914 -0.023 0.000 2.343 30 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 30 V C 2.393 178.478 176.094 -0.015 0.000 1.051 30 V CA 1.453 63.743 62.300 -0.016 0.000 1.036 30 V CB -0.339 31.473 31.823 -0.018 0.000 0.654 30 V HN 0.213 nan 8.190 nan 0.000 0.451 31 L N -0.417 120.786 121.223 -0.033 0.000 1.976 31 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 31 L C 2.526 179.400 176.870 0.007 0.000 1.071 31 L CA 2.101 56.930 54.840 -0.020 0.000 0.746 31 L CB -0.766 41.254 42.059 -0.065 0.000 0.890 31 L HN 0.305 nan 8.230 nan 0.000 0.432 32 K N 0.546 120.946 120.400 0.001 0.000 1.986 32 K HA -0.315 4.005 4.320 -0.000 0.000 0.230 32 K C 2.194 178.805 176.600 0.017 0.000 1.048 32 K CA 2.237 58.531 56.287 0.012 0.000 1.008 32 K CB -0.232 32.271 32.500 0.005 0.000 0.737 32 K HN 0.093 nan 8.250 nan 0.000 0.447 33 R N -0.002 120.504 120.500 0.011 0.000 2.168 33 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 33 R C 2.553 178.866 176.300 0.022 0.000 1.123 33 R CA 2.617 58.725 56.100 0.013 0.000 0.928 33 R CB -0.534 29.770 30.300 0.006 0.000 0.873 33 R HN 0.376 nan 8.270 nan 0.000 0.434 34 R N -0.066 120.448 120.500 0.024 0.000 2.133 34 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 34 R C 2.457 178.790 176.300 0.054 0.000 1.151 34 R CA 1.554 57.676 56.100 0.037 0.000 0.971 34 R CB -0.349 29.975 30.300 0.041 0.000 0.866 34 R HN 0.289 nan 8.270 nan 0.000 0.447 35 R N 0.610 121.142 120.500 0.053 0.000 2.062 35 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 35 R C 2.388 178.719 176.300 0.052 0.000 1.136 35 R CA 1.592 57.728 56.100 0.060 0.000 0.948 35 R CB -0.196 30.137 30.300 0.055 0.000 0.845 35 R HN 0.288 nan 8.270 nan 0.000 0.430 36 Q N 0.604 120.428 119.800 0.039 0.000 2.364 36 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 36 Q C 1.712 177.733 176.000 0.035 0.000 0.977 36 Q CA 1.401 57.224 55.803 0.033 0.000 0.885 36 Q CB 0.160 28.912 28.738 0.023 0.000 0.941 36 Q HN 0.144 nan 8.270 nan 0.000 0.464 37 K N -1.885 118.538 120.400 0.039 0.000 2.323 37 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 37 K C 0.975 177.609 176.600 0.056 0.000 1.043 37 K CA 0.989 57.297 56.287 0.036 0.000 0.997 37 K CB 0.420 32.934 32.500 0.024 0.000 0.807 37 K HN 0.311 nan 8.250 nan 0.000 0.497 38 G N 0.906 109.755 108.800 0.082 0.000 2.612 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.200 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.200 38 G C -0.738 174.289 174.900 0.210 0.000 1.053 38 G CA -0.345 44.838 45.100 0.138 0.000 0.707 38 G HN 0.124 nan 8.290 nan 0.000 0.497 39 R N 0.558 121.146 120.500 0.145 0.000 4.048 39 R HA -0.156 4.184 4.340 -0.000 0.000 0.110 39 R C 1.140 177.632 176.300 0.320 0.000 0.432 39 R CA 0.667 56.858 56.100 0.153 0.000 0.770 39 R CB -0.612 29.741 30.300 0.089 0.000 1.125 39 R HN 0.572 nan 8.270 nan 0.000 0.220 40 W N 2.494 123.797 121.300 0.006 0.000 2.342 40 W HA -0.117 4.543 4.660 -0.000 0.000 0.297 40 W C 0.906 177.434 176.519 0.015 0.000 1.213 40 W CA 0.831 58.181 57.345 0.008 0.000 1.251 40 W CB -0.156 29.306 29.460 0.003 0.000 1.136 40 W HN 0.269 nan 8.180 nan 0.000 0.526 41 R N 0.799 121.448 120.500 0.248 0.000 2.310 41 R HA 0.245 4.585 4.340 -0.000 0.000 0.324 41 R C 1.110 177.483 176.300 0.121 0.000 0.955 41 R CA -0.383 55.809 56.100 0.153 0.000 0.830 41 R CB 1.229 31.602 30.300 0.121 0.000 1.154 41 R HN -0.023 nan 8.270 nan 0.000 0.458 42 L N 0.726 122.026 121.223 0.127 0.000 2.072 42 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 42 L C 1.332 178.268 176.870 0.109 0.000 1.079 42 L CA 1.196 56.109 54.840 0.122 0.000 0.752 42 L CB -0.160 41.998 42.059 0.165 0.000 0.906 42 L HN 0.577 nan 8.230 nan 0.000 0.436 43 T N -1.959 112.674 114.554 0.132 0.000 2.906 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 43 T C -2.547 172.215 174.700 0.103 0.000 1.075 43 T CA -1.852 60.321 62.100 0.121 0.000 1.005 43 T CB 1.856 70.829 68.868 0.175 0.000 1.136 43 T HN -0.239 nan 8.240 nan 0.000 0.498 44 P HA 0.231 nan 4.420 nan 0.000 0.269 44 P C -0.972 176.382 177.300 0.090 0.000 1.200 44 P CA -0.046 63.096 63.100 0.070 0.000 0.779 44 P CB 0.187 31.941 31.700 0.091 0.000 0.841 45 A N 2.588 125.453 122.820 0.074 0.000 3.095 45 A HA 0.354 4.674 4.320 -0.000 0.000 0.301 45 A C 0.142 177.775 177.584 0.083 0.000 1.432 45 A CA -0.470 51.612 52.037 0.075 0.000 1.140 45 A CB -0.694 18.343 19.000 0.062 0.000 1.174 45 A HN 0.339 nan 8.150 nan 0.000 0.546 46 V N 1.991 121.963 119.914 0.096 0.000 3.237 46 V HA 0.409 4.529 4.120 -0.000 0.000 0.305 46 V C 0.842 176.979 176.094 0.072 0.000 1.096 46 V CA 0.376 62.734 62.300 0.097 0.000 1.130 46 V CB 0.760 32.644 31.823 0.101 0.000 1.048 46 V HN 1.094 nan 8.190 nan 0.000 0.484 47 R N 1.622 122.161 120.500 0.065 0.000 3.132 47 R HA 0.684 5.024 4.340 -0.000 0.000 0.257 47 R C -0.377 175.946 176.300 0.039 0.000 1.203 47 R CA -0.932 55.197 56.100 0.048 0.000 1.008 47 R CB 0.700 31.027 30.300 0.047 0.000 1.378 47 R HN 0.486 nan 8.270 nan 0.000 0.448 48 K N -0.562 119.857 120.400 0.031 0.000 0.937 48 K HA -0.227 4.093 4.320 -0.000 0.000 0.807 48 K C -1.165 175.447 176.600 0.020 0.000 2.012 48 K CA 1.062 57.364 56.287 0.024 0.000 1.378 48 K CB 0.001 32.516 32.500 0.024 0.000 2.580 48 K HN 0.750 nan 8.250 nan 0.000 0.292 49 R N 0.000 120.509 120.500 0.015 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 56.107 56.100 0.012 0.000 0.921 49 R CB 0.000 30.305 30.300 0.009 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535