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 2v49_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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 K N 2.172 122.580 120.400 0.014 0.000 2.423 2 K HA 0.482 4.802 4.320 -0.000 0.000 0.234 2 K C -0.932 175.681 176.600 0.021 0.000 1.051 2 K CA -0.750 55.544 56.287 0.013 0.000 1.021 2 K CB 0.800 33.302 32.500 0.004 0.000 1.474 2 K HN 0.231 nan 8.250 nan 0.000 0.474 3 R N 0.504 121.024 120.500 0.034 0.000 2.893 3 R HA -0.019 4.321 4.340 -0.000 0.000 0.279 3 R C 1.692 178.030 176.300 0.064 0.000 1.076 3 R CA -0.037 56.093 56.100 0.051 0.000 1.203 3 R CB -0.022 30.317 30.300 0.065 0.000 1.137 3 R HN 0.516 nan 8.270 nan 0.000 0.541 4 T N 0.343 114.949 114.554 0.086 0.000 2.653 4 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 4 T C 0.267 175.065 174.700 0.163 0.000 1.035 4 T CA 1.007 63.173 62.100 0.110 0.000 1.154 4 T CB -0.042 68.900 68.868 0.124 0.000 0.862 4 T HN 0.538 nan 8.240 nan 0.000 0.441 5 W N 3.049 124.352 121.300 0.006 0.000 2.387 5 W HA 0.360 5.021 4.660 0.000 0.000 0.310 5 W C -1.143 175.381 176.519 0.007 0.000 1.181 5 W CA -0.837 56.512 57.345 0.007 0.000 1.333 5 W CB 0.362 29.824 29.460 0.003 0.000 1.286 5 W HN 0.249 nan 8.180 nan 0.000 0.455 6 Q N 6.841 126.277 119.800 -0.607 0.000 2.607 6 Q HA 0.260 4.600 4.340 -0.000 0.000 0.247 6 Q C -2.022 173.501 176.000 -0.795 0.000 1.033 6 Q CA -1.872 53.604 55.803 -0.546 0.000 0.769 6 Q CB 0.483 29.060 28.738 -0.269 0.000 1.169 6 Q HN 0.370 nan 8.270 nan 0.000 0.508 7 P HA -0.138 nan 4.420 nan 0.000 0.263 7 P C -0.390 176.700 177.300 -0.350 0.000 1.145 7 P CA 0.842 63.547 63.100 -0.659 0.000 0.755 7 P CB 0.378 31.960 31.700 -0.197 0.000 0.746 8 N N 1.585 120.136 118.700 -0.248 0.000 2.648 8 N HA 0.116 4.856 4.740 -0.000 0.000 0.272 8 N C 0.698 176.192 175.510 -0.027 0.000 1.118 8 N CA -0.684 52.296 53.050 -0.116 0.000 0.973 8 N CB 0.839 39.249 38.487 -0.127 0.000 1.565 8 N HN 0.075 nan 8.380 nan 0.000 0.542 9 R N 1.649 122.151 120.500 0.002 0.000 2.082 9 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 9 R C 2.054 178.377 176.300 0.038 0.000 1.140 9 R CA 1.369 57.490 56.100 0.035 0.000 0.920 9 R CB -0.247 30.072 30.300 0.031 0.000 0.828 9 R HN 0.542 nan 8.270 nan 0.000 0.430 10 R N 1.223 121.736 120.500 0.022 0.000 2.133 10 R HA -0.245 4.094 4.340 -0.000 0.000 0.247 10 R C 2.076 178.394 176.300 0.031 0.000 1.151 10 R CA 2.049 58.164 56.100 0.025 0.000 0.971 10 R CB -0.100 30.207 30.300 0.011 0.000 0.866 10 R HN -0.058 nan 8.270 nan 0.000 0.447 11 K N 0.778 121.191 120.400 0.020 0.000 1.965 11 K HA -0.186 4.134 4.320 -0.000 0.000 0.220 11 K C 2.015 178.665 176.600 0.084 0.000 1.046 11 K CA 2.164 58.467 56.287 0.027 0.000 0.974 11 K CB -0.590 31.907 32.500 -0.005 0.000 0.738 11 K HN 0.104 nan 8.250 nan 0.000 0.444 12 R N -0.183 120.391 120.500 0.123 0.000 2.134 12 R HA -0.241 4.099 4.340 -0.000 0.000 0.248 12 R C 2.135 178.565 176.300 0.215 0.000 1.143 12 R CA 2.115 58.355 56.100 0.233 0.000 0.957 12 R CB -0.816 29.604 30.300 0.200 0.000 0.867 12 R HN 0.419 nan 8.270 nan 0.000 0.441 13 A N 0.443 123.343 122.820 0.134 0.000 1.940 13 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 13 A C 2.005 179.651 177.584 0.103 0.000 1.176 13 A CA 1.755 53.860 52.037 0.113 0.000 0.631 13 A CB -0.318 18.730 19.000 0.079 0.000 0.814 13 A HN 0.373 nan 8.150 nan 0.000 0.446 14 K N -1.764 118.683 120.400 0.079 0.000 2.128 14 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 14 K C 1.934 178.544 176.600 0.018 0.000 1.050 14 K CA 1.248 57.561 56.287 0.044 0.000 0.966 14 K CB -0.112 32.402 32.500 0.022 0.000 0.759 14 K HN 0.399 nan 8.250 nan 0.000 0.454 15 T N 0.098 114.662 114.554 0.016 0.000 2.962 15 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 15 T C 0.936 175.411 174.700 -0.374 0.000 1.088 15 T CA 0.958 62.963 62.100 -0.160 0.000 1.127 15 T CB -0.025 68.746 68.868 -0.161 0.000 0.883 15 T HN 0.335 nan 8.240 nan 0.000 0.493 16 H N -1.539 117.559 119.070 0.047 0.000 3.680 16 H HA 0.259 4.815 4.556 -0.000 0.000 0.260 16 H C 1.312 176.675 175.328 0.059 0.000 1.183 16 H CA -0.443 55.632 56.048 0.046 0.000 1.159 16 H CB 0.243 30.040 29.762 0.059 0.000 1.567 16 H HN 0.248 nan 8.280 nan 0.000 0.648 17 G N 2.208 111.119 108.800 0.185 0.000 2.118 17 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.268 17 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.268 17 G C 0.736 175.742 174.900 0.178 0.000 1.006 17 G CA 0.328 45.530 45.100 0.169 0.000 1.066 17 G HN 0.268 nan 8.290 nan 0.000 0.388 18 F N 3.109 123.097 119.950 0.064 0.000 2.629 18 F HA -0.490 4.037 4.527 -0.000 0.000 0.266 18 F C 2.773 178.595 175.800 0.038 0.000 1.253 18 F CA 3.068 61.097 58.000 0.048 0.000 1.589 18 F CB -0.646 38.377 39.000 0.038 0.000 0.739 18 F HN 0.574 nan 8.300 nan 0.000 0.506 19 R N 0.366 120.879 120.500 0.021 0.000 2.224 19 R HA -0.317 4.023 4.340 -0.000 0.000 0.255 19 R C 2.246 178.451 176.300 -0.158 0.000 1.130 19 R CA 2.202 58.247 56.100 -0.092 0.000 0.957 19 R CB -1.475 28.869 30.300 0.074 0.000 0.907 19 R HN 0.624 nan 8.270 nan 0.000 0.446 20 A N 1.529 124.303 122.820 -0.077 0.000 1.881 20 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 20 A C 2.114 179.625 177.584 -0.122 0.000 1.215 20 A CA 2.033 54.025 52.037 -0.075 0.000 0.648 20 A CB -0.511 18.463 19.000 -0.043 0.000 0.832 20 A HN 0.212 nan 8.150 nan 0.000 0.455 21 R N -1.211 119.191 120.500 -0.164 0.000 2.105 21 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 21 R C 2.126 178.292 176.300 -0.224 0.000 1.135 21 R CA 1.406 57.401 56.100 -0.175 0.000 0.967 21 R CB -0.871 29.316 30.300 -0.188 0.000 0.861 21 R HN 0.537 nan 8.270 nan 0.000 0.442 22 M N 0.535 119.926 119.600 -0.348 0.000 2.067 22 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 22 M C 2.241 178.455 176.300 -0.143 0.000 1.069 22 M CA 1.538 56.669 55.300 -0.280 0.000 1.117 22 M CB -0.835 31.564 32.600 -0.336 0.000 1.334 22 M HN 0.085 nan 8.290 nan 0.000 0.407 23 R N -0.428 120.003 120.500 -0.115 0.000 2.115 23 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 23 R C 1.300 177.565 176.300 -0.058 0.000 1.133 23 R CA 1.621 57.680 56.100 -0.068 0.000 0.935 23 R CB -0.942 29.325 30.300 -0.055 0.000 0.853 23 R HN 0.429 nan 8.270 nan 0.000 0.433 24 T N 1.029 115.546 114.554 -0.062 0.000 2.918 24 T HA 0.066 4.416 4.350 -0.000 0.000 0.302 24 T C -1.496 173.177 174.700 -0.045 0.000 1.045 24 T CA -1.851 60.220 62.100 -0.048 0.000 1.114 24 T CB 1.200 70.040 68.868 -0.047 0.000 0.965 24 T HN -0.015 nan 8.240 nan 0.000 0.540 25 P HA -0.019 nan 4.420 nan 0.000 0.211 25 P C 1.544 178.829 177.300 -0.025 0.000 1.179 25 P CA 1.859 64.944 63.100 -0.025 0.000 0.910 25 P CB -0.483 31.206 31.700 -0.018 0.000 0.785 26 G N -0.831 107.956 108.800 -0.021 0.000 2.598 26 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 26 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 26 G C 1.802 176.689 174.900 -0.022 0.000 1.131 26 G CA 0.662 45.752 45.100 -0.017 0.000 0.785 26 G HN 0.421 nan 8.290 nan 0.000 0.539 27 G N 0.744 109.523 108.800 -0.035 0.000 2.432 27 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 27 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 27 G C 1.909 176.773 174.900 -0.061 0.000 1.135 27 G CA 0.494 45.565 45.100 -0.049 0.000 0.767 27 G HN 0.451 nan 8.290 nan 0.000 0.550 28 R N -0.075 120.391 120.500 -0.057 0.000 2.062 28 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 28 R C 2.532 178.817 176.300 -0.025 0.000 1.125 28 R CA 0.654 56.721 56.100 -0.056 0.000 0.966 28 R CB -0.262 30.009 30.300 -0.048 0.000 0.861 28 R HN 0.035 nan 8.270 nan 0.000 0.433 29 K N 0.802 121.193 120.400 -0.016 0.000 2.066 29 K HA -0.234 4.086 4.320 -0.000 0.000 0.221 29 K C 2.224 178.827 176.600 0.005 0.000 1.056 29 K CA 2.246 58.531 56.287 -0.003 0.000 0.950 29 K CB -0.878 31.620 32.500 -0.002 0.000 0.726 29 K HN 0.207 nan 8.250 nan 0.000 0.456 30 V N -0.446 119.471 119.914 0.004 0.000 2.231 30 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 30 V C 2.568 178.677 176.094 0.025 0.000 1.054 30 V CA 1.841 64.151 62.300 0.017 0.000 1.015 30 V CB -1.084 30.752 31.823 0.021 0.000 0.638 30 V HN 0.184 nan 8.190 nan 0.000 0.444 31 L N 0.325 121.558 121.223 0.018 0.000 1.991 31 L HA -0.303 4.037 4.340 -0.000 0.000 0.221 31 L C 2.869 179.767 176.870 0.046 0.000 1.079 31 L CA 2.843 57.708 54.840 0.041 0.000 0.778 31 L CB -0.704 41.364 42.059 0.016 0.000 0.893 31 L HN 0.528 nan 8.230 nan 0.000 0.437 32 K N 0.349 120.766 120.400 0.029 0.000 1.975 32 K HA -0.277 4.042 4.320 -0.000 0.000 0.225 32 K C 2.180 178.800 176.600 0.032 0.000 1.050 32 K CA 1.939 58.244 56.287 0.030 0.000 0.992 32 K CB -0.334 32.177 32.500 0.018 0.000 0.738 32 K HN 0.099 nan 8.250 nan 0.000 0.446 33 R N 0.236 120.751 120.500 0.026 0.000 2.228 33 R HA -0.204 4.136 4.340 -0.000 0.000 0.259 33 R C 2.620 178.940 176.300 0.034 0.000 1.183 33 R CA 1.904 58.019 56.100 0.026 0.000 1.002 33 R CB -0.180 30.132 30.300 0.021 0.000 0.879 33 R HN 0.332 nan 8.270 nan 0.000 0.467 34 R N 0.082 120.607 120.500 0.043 0.000 2.054 34 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 34 R C 2.239 178.576 176.300 0.062 0.000 1.176 34 R CA 1.109 57.241 56.100 0.054 0.000 0.934 34 R CB -0.097 30.242 30.300 0.065 0.000 0.828 34 R HN 0.096 nan 8.270 nan 0.000 0.441 35 R N 0.529 121.070 120.500 0.068 0.000 2.196 35 R HA -0.291 4.049 4.340 -0.000 0.000 0.259 35 R C 2.390 178.724 176.300 0.056 0.000 1.154 35 R CA 1.914 58.053 56.100 0.066 0.000 0.976 35 R CB -0.546 29.790 30.300 0.060 0.000 0.888 35 R HN 0.405 nan 8.270 nan 0.000 0.453 36 Q N 1.216 121.044 119.800 0.046 0.000 1.861 36 Q HA -0.281 4.059 4.340 -0.000 0.000 0.242 36 Q C 2.058 178.084 176.000 0.043 0.000 1.025 36 Q CA 2.314 58.140 55.803 0.038 0.000 0.886 36 Q CB -0.368 28.389 28.738 0.032 0.000 0.969 36 Q HN 0.337 nan 8.270 nan 0.000 0.418 37 K N -0.563 119.863 120.400 0.043 0.000 2.218 37 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 37 K C 0.588 177.229 176.600 0.068 0.000 1.046 37 K CA 1.401 57.716 56.287 0.046 0.000 0.933 37 K CB -0.474 32.048 32.500 0.037 0.000 0.728 37 K HN 0.576 nan 8.250 nan 0.000 0.454 38 G N 1.684 110.533 108.800 0.081 0.000 2.341 38 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.278 38 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.278 38 G C -0.412 174.604 174.900 0.194 0.000 1.111 38 G CA 0.246 45.416 45.100 0.117 0.000 0.982 38 G HN 0.367 nan 8.290 nan 0.000 0.502 39 R N -1.663 118.938 120.500 0.168 0.000 2.896 39 R HA 0.324 4.664 4.340 -0.000 0.000 0.283 39 R C 0.909 177.454 176.300 0.408 0.000 1.201 39 R CA 0.231 56.452 56.100 0.202 0.000 1.178 39 R CB 0.227 30.591 30.300 0.107 0.000 1.152 39 R HN 0.336 nan 8.270 nan 0.000 0.590 40 W N -0.034 121.269 121.300 0.005 0.000 3.177 40 W HA 0.207 4.867 4.660 -0.000 0.000 0.309 40 W C 0.100 176.622 176.519 0.006 0.000 1.224 40 W CA -0.082 57.265 57.345 0.003 0.000 1.718 40 W CB 0.270 29.729 29.460 -0.002 0.000 1.078 40 W HN 0.272 nan 8.180 nan 0.000 0.618 41 R N 0.615 121.247 120.500 0.219 0.000 2.734 41 R HA 0.246 4.586 4.340 -0.000 0.000 0.268 41 R C 0.692 177.059 176.300 0.113 0.000 1.785 41 R CA -0.239 55.944 56.100 0.139 0.000 1.461 41 R CB 0.369 30.734 30.300 0.109 0.000 1.308 41 R HN -0.043 nan 8.270 nan 0.000 0.586 42 L N 0.200 121.498 121.223 0.125 0.000 1.941 42 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 42 L C 1.580 178.536 176.870 0.142 0.000 1.081 42 L CA 1.752 56.675 54.840 0.137 0.000 0.784 42 L CB -0.481 41.689 42.059 0.185 0.000 0.894 42 L HN 0.424 nan 8.230 nan 0.000 0.436 43 T N 1.334 115.996 114.554 0.181 0.000 2.817 43 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 43 T C -2.260 172.504 174.700 0.107 0.000 0.958 43 T CA -1.307 60.900 62.100 0.179 0.000 1.157 43 T CB 0.500 69.493 68.868 0.209 0.000 0.898 43 T HN -0.112 nan 8.240 nan 0.000 0.536 44 P HA 0.231 nan 4.420 nan 0.000 0.265 44 P C -0.589 176.735 177.300 0.041 0.000 1.193 44 P CA -0.155 62.959 63.100 0.023 0.000 0.765 44 P CB 0.338 32.007 31.700 -0.052 0.000 0.823 45 A N 2.763 125.601 122.820 0.030 0.000 2.507 45 A HA 0.457 4.777 4.320 -0.000 0.000 0.235 45 A C 0.064 177.674 177.584 0.043 0.000 1.070 45 A CA 0.443 52.502 52.037 0.037 0.000 0.768 45 A CB -0.064 18.954 19.000 0.029 0.000 1.011 45 A HN 0.496 nan 8.150 nan 0.000 0.502 46 V N 1.703 121.646 119.914 0.047 0.000 2.475 46 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 46 V C -1.162 174.961 176.094 0.047 0.000 1.795 46 V CA -0.153 62.179 62.300 0.053 0.000 0.802 46 V CB 1.252 33.117 31.823 0.070 0.000 1.314 46 V HN 1.629 nan 8.190 nan 0.000 0.350 47 R N 3.643 124.168 120.500 0.042 0.000 2.740 47 R HA 0.894 5.234 4.340 -0.000 0.000 0.273 47 R C -1.546 174.773 176.300 0.033 0.000 0.998 47 R CA -1.057 55.063 56.100 0.034 0.000 0.900 47 R CB 2.694 33.009 30.300 0.026 0.000 1.223 47 R HN 0.604 nan 8.270 nan 0.000 0.466 48 K N -0.119 120.298 120.400 0.029 0.000 2.409 48 K HA 0.919 5.239 4.320 -0.000 0.000 0.252 48 K C -0.647 175.965 176.600 0.019 0.000 1.036 48 K CA -0.669 55.633 56.287 0.025 0.000 0.871 48 K CB 1.621 34.138 32.500 0.027 0.000 1.374 48 K HN 1.008 nan 8.250 nan 0.000 0.459 49 R N 0.000 120.510 120.500 0.017 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535