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 3kit_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVR 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.855 122.263 120.400 0.013 0.000 2.419 2 K HA 0.207 4.527 4.320 -0.000 0.000 0.282 2 K C -0.644 175.971 176.600 0.025 0.000 1.056 2 K CA -0.021 56.275 56.287 0.014 0.000 1.035 2 K CB 0.487 32.990 32.500 0.006 0.000 0.921 2 K HN 0.456 nan 8.250 nan 0.000 0.472 3 R N 1.396 121.919 120.500 0.038 0.000 2.531 3 R HA 0.038 4.378 4.340 -0.000 0.000 0.260 3 R C 1.606 177.950 176.300 0.072 0.000 1.144 3 R CA -0.033 56.102 56.100 0.058 0.000 1.171 3 R CB 0.099 30.446 30.300 0.078 0.000 1.199 3 R HN 0.852 nan 8.270 nan 0.000 0.594 4 T N -1.195 113.420 114.554 0.102 0.000 2.746 4 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 4 T C 0.495 175.316 174.700 0.202 0.000 1.039 4 T CA 0.508 62.685 62.100 0.129 0.000 1.142 4 T CB -0.061 68.886 68.868 0.133 0.000 0.866 4 T HN 0.528 nan 8.240 nan 0.000 0.444 5 W N 2.822 124.129 121.300 0.010 0.000 2.485 5 W HA 0.325 4.985 4.660 0.000 0.000 0.315 5 W C -0.892 175.635 176.519 0.014 0.000 1.304 5 W CA -0.807 56.546 57.345 0.013 0.000 1.345 5 W CB 0.427 29.893 29.460 0.010 0.000 1.368 5 W HN 0.304 nan 8.180 nan 0.000 0.497 6 Q N 7.939 127.356 119.800 -0.637 0.000 2.965 6 Q HA 0.177 4.517 4.340 -0.000 0.000 0.288 6 Q C -1.990 173.522 176.000 -0.814 0.000 0.974 6 Q CA -1.626 53.845 55.803 -0.553 0.000 0.849 6 Q CB 0.651 29.225 28.738 -0.273 0.000 1.280 6 Q HN 0.411 nan 8.270 nan 0.000 0.441 7 P HA -0.158 nan 4.420 nan 0.000 0.260 7 P C -0.427 176.654 177.300 -0.365 0.000 1.147 7 P CA 0.733 63.377 63.100 -0.760 0.000 0.758 7 P CB 0.393 31.925 31.700 -0.280 0.000 0.744 8 N N 2.301 120.845 118.700 -0.260 0.000 2.747 8 N HA 0.109 4.849 4.740 -0.000 0.000 0.262 8 N C 1.113 176.596 175.510 -0.045 0.000 1.261 8 N CA -0.715 52.258 53.050 -0.129 0.000 0.809 8 N CB 0.806 39.211 38.487 -0.137 0.000 1.450 8 N HN 0.079 nan 8.380 nan 0.000 0.560 9 R N 1.320 121.816 120.500 -0.005 0.000 2.133 9 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 9 R C 2.062 178.380 176.300 0.029 0.000 1.137 9 R CA 1.732 57.852 56.100 0.032 0.000 0.947 9 R CB -0.244 30.074 30.300 0.030 0.000 0.865 9 R HN 0.564 nan 8.270 nan 0.000 0.437 10 R N 1.343 121.847 120.500 0.007 0.000 2.070 10 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 10 R C 2.226 178.527 176.300 0.002 0.000 1.137 10 R CA 2.013 58.116 56.100 0.006 0.000 0.945 10 R CB -0.162 30.134 30.300 -0.006 0.000 0.845 10 R HN -0.055 nan 8.270 nan 0.000 0.430 11 K N 1.012 121.403 120.400 -0.014 0.000 2.034 11 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 11 K C 2.121 178.720 176.600 -0.002 0.000 1.051 11 K CA 2.231 58.503 56.287 -0.024 0.000 0.931 11 K CB -0.438 32.032 32.500 -0.050 0.000 0.715 11 K HN 0.189 nan 8.250 nan 0.000 0.446 12 R N -0.530 120.004 120.500 0.058 0.000 2.091 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 12 R C 2.145 178.518 176.300 0.123 0.000 1.136 12 R CA 1.578 57.775 56.100 0.161 0.000 0.959 12 R CB -0.506 29.931 30.300 0.228 0.000 0.856 12 R HN 0.336 nan 8.270 nan 0.000 0.437 13 A N 1.198 124.068 122.820 0.084 0.000 1.873 13 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 13 A C 1.912 179.519 177.584 0.039 0.000 1.186 13 A CA 1.390 53.472 52.037 0.076 0.000 0.616 13 A CB -0.354 18.683 19.000 0.063 0.000 0.823 13 A HN 0.208 nan 8.150 nan 0.000 0.442 14 K N -0.651 119.753 120.400 0.007 0.000 2.152 14 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 14 K C 1.986 178.547 176.600 -0.065 0.000 1.048 14 K CA 1.831 58.105 56.287 -0.021 0.000 0.933 14 K CB -0.540 31.944 32.500 -0.026 0.000 0.721 14 K HN 0.529 nan 8.250 nan 0.000 0.447 15 T N -0.015 114.460 114.554 -0.132 0.000 2.837 15 T HA -0.006 4.344 4.350 -0.000 0.000 0.248 15 T C 1.402 175.895 174.700 -0.346 0.000 1.033 15 T CA 0.770 62.685 62.100 -0.308 0.000 1.150 15 T CB -0.031 68.518 68.868 -0.531 0.000 0.865 15 T HN 0.289 nan 8.240 nan 0.000 0.425 16 H N 0.293 119.396 119.070 0.054 0.000 2.652 16 H HA 0.371 4.927 4.556 -0.000 0.000 0.274 16 H C 1.361 176.728 175.328 0.064 0.000 1.021 16 H CA -0.288 55.792 56.048 0.055 0.000 1.187 16 H CB -0.307 29.495 29.762 0.067 0.000 1.505 16 H HN 0.298 nan 8.280 nan 0.000 0.530 17 G N 0.495 109.377 108.800 0.136 0.000 2.647 17 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.234 17 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.234 17 G C 0.717 175.705 174.900 0.146 0.000 1.252 17 G CA -0.312 44.874 45.100 0.142 0.000 0.846 17 G HN 0.274 nan 8.290 nan 0.000 0.589 18 F N 1.020 121.000 119.950 0.050 0.000 2.126 18 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 18 F C 2.811 178.629 175.800 0.030 0.000 1.096 18 F CA 1.758 59.782 58.000 0.040 0.000 1.255 18 F CB 0.070 39.091 39.000 0.035 0.000 0.997 18 F HN 0.456 nan 8.300 nan 0.000 0.479 19 R N 0.053 120.619 120.500 0.110 0.000 2.092 19 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 19 R C 2.473 178.715 176.300 -0.095 0.000 1.119 19 R CA 1.147 57.243 56.100 -0.006 0.000 0.970 19 R CB -0.840 29.508 30.300 0.080 0.000 0.864 19 R HN 0.400 nan 8.270 nan 0.000 0.440 20 A N 1.360 124.150 122.820 -0.050 0.000 1.873 20 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 20 A C 2.053 179.581 177.584 -0.093 0.000 1.186 20 A CA 1.011 53.015 52.037 -0.056 0.000 0.616 20 A CB -0.316 18.666 19.000 -0.030 0.000 0.823 20 A HN 0.107 nan 8.150 nan 0.000 0.442 21 R N -0.902 119.529 120.500 -0.114 0.000 2.103 21 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 21 R C 2.000 178.187 176.300 -0.188 0.000 1.142 21 R CA 1.548 57.570 56.100 -0.130 0.000 0.960 21 R CB -0.654 29.562 30.300 -0.139 0.000 0.858 21 R HN 0.482 nan 8.270 nan 0.000 0.439 22 M N 0.189 119.606 119.600 -0.306 0.000 2.279 22 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 22 M C 2.044 178.258 176.300 -0.143 0.000 1.062 22 M CA 1.342 56.476 55.300 -0.276 0.000 1.099 22 M CB -0.655 31.715 32.600 -0.382 0.000 1.394 22 M HN 0.113 nan 8.290 nan 0.000 0.426 23 R N -0.632 119.804 120.500 -0.107 0.000 2.061 23 R HA -0.043 4.296 4.340 -0.000 0.000 0.230 23 R C 1.322 177.592 176.300 -0.050 0.000 1.140 23 R CA 1.207 57.268 56.100 -0.064 0.000 0.940 23 R CB -0.819 29.451 30.300 -0.049 0.000 0.839 23 R HN 0.271 nan 8.270 nan 0.000 0.429 24 T N 1.889 116.414 114.554 -0.048 0.000 2.918 24 T HA 0.086 4.436 4.350 -0.000 0.000 0.302 24 T C -1.649 173.029 174.700 -0.036 0.000 1.045 24 T CA -1.927 60.152 62.100 -0.035 0.000 1.114 24 T CB 1.202 70.052 68.868 -0.028 0.000 0.965 24 T HN 0.031 nan 8.240 nan 0.000 0.540 25 P HA 0.070 nan 4.420 nan 0.000 0.225 25 P C 1.474 178.763 177.300 -0.019 0.000 1.156 25 P CA 0.819 63.906 63.100 -0.022 0.000 0.787 25 P CB -0.192 31.499 31.700 -0.015 0.000 0.802 26 G N 0.819 109.609 108.800 -0.016 0.000 2.404 26 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 26 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 26 G C 1.896 176.788 174.900 -0.013 0.000 1.174 26 G CA 0.898 45.992 45.100 -0.010 0.000 0.780 26 G HN 0.337 nan 8.290 nan 0.000 0.537 27 G N 0.478 109.265 108.800 -0.023 0.000 2.440 27 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 27 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 27 G C 1.911 176.784 174.900 -0.046 0.000 1.154 27 G CA 0.912 45.992 45.100 -0.032 0.000 0.767 27 G HN 0.415 nan 8.290 nan 0.000 0.552 28 R N 0.063 120.530 120.500 -0.055 0.000 2.096 28 R HA -0.083 4.257 4.340 -0.000 0.000 0.240 28 R C 2.655 178.941 176.300 -0.023 0.000 1.139 28 R CA 1.406 57.473 56.100 -0.054 0.000 0.952 28 R CB -0.186 30.088 30.300 -0.045 0.000 0.854 28 R HN 0.158 nan 8.270 nan 0.000 0.436 29 K N 0.403 120.795 120.400 -0.013 0.000 2.097 29 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 29 K C 2.144 178.748 176.600 0.007 0.000 1.049 29 K CA 0.924 57.211 56.287 -0.001 0.000 0.933 29 K CB -0.463 32.037 32.500 0.000 0.000 0.717 29 K HN 0.072 nan 8.250 nan 0.000 0.442 30 V N 2.168 122.085 119.914 0.005 0.000 2.231 30 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 30 V C 2.514 178.624 176.094 0.027 0.000 1.054 30 V CA 1.765 64.075 62.300 0.016 0.000 1.015 30 V CB -0.636 31.199 31.823 0.019 0.000 0.638 30 V HN 0.202 nan 8.190 nan 0.000 0.444 31 L N -0.206 121.034 121.223 0.027 0.000 2.043 31 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 31 L C 2.627 179.530 176.870 0.054 0.000 1.075 31 L CA 2.236 57.109 54.840 0.057 0.000 0.752 31 L CB -0.765 41.326 42.059 0.053 0.000 0.891 31 L HN 0.362 nan 8.230 nan 0.000 0.432 32 K N 0.378 120.799 120.400 0.034 0.000 2.063 32 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 32 K C 2.325 178.945 176.600 0.033 0.000 1.048 32 K CA 1.436 57.742 56.287 0.033 0.000 0.928 32 K CB 0.024 32.536 32.500 0.021 0.000 0.713 32 K HN 0.250 nan 8.250 nan 0.000 0.442 33 R N 0.082 120.599 120.500 0.027 0.000 2.070 33 R HA -0.078 4.262 4.340 -0.000 0.000 0.233 33 R C 2.590 178.909 176.300 0.032 0.000 1.137 33 R CA 1.540 57.655 56.100 0.024 0.000 0.945 33 R CB -0.320 29.991 30.300 0.018 0.000 0.845 33 R HN 0.189 nan 8.270 nan 0.000 0.430 34 R N 0.337 120.860 120.500 0.039 0.000 2.083 34 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 34 R C 2.474 178.811 176.300 0.061 0.000 1.137 34 R CA 1.469 57.598 56.100 0.048 0.000 0.951 34 R CB -0.262 30.073 30.300 0.059 0.000 0.851 34 R HN 0.205 nan 8.270 nan 0.000 0.434 35 R N 0.266 120.806 120.500 0.066 0.000 2.070 35 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 35 R C 2.460 178.794 176.300 0.057 0.000 1.137 35 R CA 1.381 57.522 56.100 0.069 0.000 0.945 35 R CB -0.294 30.047 30.300 0.068 0.000 0.845 35 R HN 0.273 nan 8.270 nan 0.000 0.430 36 Q N 1.056 120.883 119.800 0.045 0.000 2.181 36 Q HA -0.219 4.120 4.340 -0.000 0.000 0.205 36 Q C 1.812 177.834 176.000 0.038 0.000 0.980 36 Q CA 1.630 57.455 55.803 0.037 0.000 0.862 36 Q CB 0.003 28.758 28.738 0.029 0.000 0.905 36 Q HN 0.213 nan 8.270 nan 0.000 0.429 37 K N -1.234 119.190 120.400 0.039 0.000 2.228 37 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 37 K C 0.663 177.294 176.600 0.052 0.000 1.051 37 K CA 0.988 57.295 56.287 0.035 0.000 0.960 37 K CB 0.039 32.553 32.500 0.023 0.000 0.743 37 K HN 0.372 nan 8.250 nan 0.000 0.458 38 G N 1.564 110.409 108.800 0.075 0.000 2.140 38 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 38 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 38 G C -0.479 174.529 174.900 0.180 0.000 1.013 38 G CA -0.352 44.821 45.100 0.121 0.000 0.705 38 G HN 0.115 nan 8.290 nan 0.000 0.508 39 R N -1.133 119.447 120.500 0.134 0.000 2.694 39 R HA 0.212 4.552 4.340 -0.000 0.000 0.268 39 R C 1.004 177.491 176.300 0.311 0.000 1.061 39 R CA -0.233 55.945 56.100 0.130 0.000 1.133 39 R CB 0.243 30.587 30.300 0.074 0.000 1.020 39 R HN 0.307 nan 8.270 nan 0.000 0.475 40 W N 1.209 122.510 121.300 0.001 0.000 2.658 40 W HA 0.099 4.758 4.660 -0.000 0.000 0.263 40 W C 0.342 176.862 176.519 0.001 0.000 1.274 40 W CA 0.145 57.489 57.345 -0.001 0.000 1.343 40 W CB 0.088 29.545 29.460 -0.005 0.000 1.106 40 W HN 0.215 nan 8.180 nan 0.000 0.615 41 R N 0.560 121.190 120.500 0.217 0.000 2.435 41 R HA 0.281 4.621 4.340 -0.000 0.000 0.308 41 R C 0.726 177.091 176.300 0.108 0.000 0.975 41 R CA -0.356 55.824 56.100 0.133 0.000 0.867 41 R CB 1.329 31.691 30.300 0.102 0.000 1.171 41 R HN -0.078 nan 8.270 nan 0.000 0.470 42 L N 0.632 121.924 121.223 0.115 0.000 2.478 42 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 42 L C 0.393 177.347 176.870 0.139 0.000 1.140 42 L CA 1.009 55.928 54.840 0.131 0.000 0.842 42 L CB 0.183 42.349 42.059 0.179 0.000 0.953 42 L HN 0.538 nan 8.230 nan 0.000 0.452 43 T N -1.467 113.167 114.554 0.132 0.000 2.883 43 T HA 0.388 4.737 4.350 -0.000 0.000 0.301 43 T C -2.485 172.272 174.700 0.095 0.000 1.158 43 T CA -1.064 61.116 62.100 0.135 0.000 1.007 43 T CB 2.298 71.284 68.868 0.197 0.000 1.186 43 T HN -0.292 nan 8.240 nan 0.000 0.499 44 P HA 0.304 nan 4.420 nan 0.000 0.265 44 P C -1.188 176.157 177.300 0.076 0.000 1.193 44 P CA -0.197 62.937 63.100 0.057 0.000 0.765 44 P CB 0.288 32.025 31.700 0.061 0.000 0.823 45 A N 3.177 126.032 122.820 0.058 0.000 2.409 45 A HA 0.499 4.819 4.320 -0.000 0.000 0.267 45 A C -0.264 177.363 177.584 0.071 0.000 1.127 45 A CA 0.135 52.208 52.037 0.061 0.000 0.795 45 A CB 0.009 19.040 19.000 0.051 0.000 1.061 45 A HN 0.409 nan 8.150 nan 0.000 0.502 46 V N 3.408 123.365 119.914 0.072 0.000 3.077 46 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 46 V C -0.226 175.904 176.094 0.061 0.000 1.276 46 V CA -0.742 61.605 62.300 0.078 0.000 0.993 46 V CB 2.345 34.228 31.823 0.100 0.000 1.076 46 V HN 1.246 nan 8.190 nan 0.000 0.434 47 R N 0.000 120.533 120.500 0.054 0.000 0.000 47 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 47 R CA 0.000 56.125 56.100 0.041 0.000 0.000 47 R CB 0.000 30.320 30.300 0.034 0.000 0.000 47 R HN 0.000 nan 8.270 nan 0.000 0.000