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 2x9s_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 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.910 122.317 120.400 0.012 0.000 2.402 2 K HA 0.262 4.582 4.320 -0.000 0.000 0.285 2 K C -0.536 176.077 176.600 0.022 0.000 1.054 2 K CA -0.176 56.118 56.287 0.012 0.000 1.001 2 K CB 0.539 33.041 32.500 0.004 0.000 0.946 2 K HN 0.468 nan 8.250 nan 0.000 0.473 3 R N 1.422 121.942 120.500 0.034 0.000 2.584 3 R HA 0.081 4.421 4.340 -0.000 0.000 0.253 3 R C 1.585 177.924 176.300 0.066 0.000 1.251 3 R CA 0.097 56.230 56.100 0.054 0.000 1.129 3 R CB -0.248 30.097 30.300 0.075 0.000 1.239 3 R HN 0.811 nan 8.270 nan 0.000 0.595 4 T N -3.161 111.453 114.554 0.100 0.000 2.978 4 T HA -0.019 4.331 4.350 -0.000 0.000 0.262 4 T C 0.812 175.636 174.700 0.207 0.000 1.063 4 T CA 0.118 62.293 62.100 0.126 0.000 1.140 4 T CB 0.064 69.009 68.868 0.127 0.000 0.886 4 T HN 0.569 nan 8.240 nan 0.000 0.470 5 W N 3.218 124.525 121.300 0.011 0.000 2.416 5 W HA 0.319 4.979 4.660 0.000 0.000 0.318 5 W C -0.984 175.543 176.519 0.014 0.000 1.150 5 W CA -0.780 56.574 57.345 0.014 0.000 1.392 5 W CB 0.435 29.902 29.460 0.010 0.000 1.311 5 W HN 0.149 nan 8.180 nan 0.000 0.436 6 Q N 7.746 127.192 119.800 -0.589 0.000 2.721 6 Q HA 0.194 4.534 4.340 -0.000 0.000 0.257 6 Q C -1.941 173.558 176.000 -0.836 0.000 1.070 6 Q CA -1.662 53.816 55.803 -0.543 0.000 0.910 6 Q CB 0.591 29.165 28.738 -0.273 0.000 1.163 6 Q HN 0.394 nan 8.270 nan 0.000 0.501 7 P HA -0.104 nan 4.420 nan 0.000 0.263 7 P C -0.459 176.603 177.300 -0.397 0.000 1.168 7 P CA 0.447 63.032 63.100 -0.858 0.000 0.759 7 P CB 0.525 32.008 31.700 -0.361 0.000 0.782 8 N N 1.604 120.140 118.700 -0.272 0.000 2.616 8 N HA 0.144 4.884 4.740 -0.000 0.000 0.281 8 N C 1.034 176.518 175.510 -0.043 0.000 1.145 8 N CA -0.765 52.206 53.050 -0.132 0.000 0.919 8 N CB 1.148 39.553 38.487 -0.136 0.000 1.509 8 N HN 0.074 nan 8.380 nan 0.000 0.537 9 R N 1.616 122.113 120.500 -0.006 0.000 2.081 9 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 9 R C 1.927 178.246 176.300 0.032 0.000 1.131 9 R CA 1.034 57.154 56.100 0.034 0.000 0.960 9 R CB -0.156 30.163 30.300 0.032 0.000 0.856 9 R HN 0.559 nan 8.270 nan 0.000 0.436 10 R N 1.527 122.033 120.500 0.010 0.000 2.073 10 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 10 R C 2.189 178.493 176.300 0.006 0.000 1.134 10 R CA 1.797 57.902 56.100 0.009 0.000 0.952 10 R CB -0.076 30.223 30.300 -0.003 0.000 0.850 10 R HN -0.074 nan 8.270 nan 0.000 0.433 11 K N 1.041 121.435 120.400 -0.009 0.000 2.032 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 11 K C 2.103 178.706 176.600 0.005 0.000 1.048 11 K CA 2.015 58.291 56.287 -0.018 0.000 0.927 11 K CB -0.374 32.102 32.500 -0.040 0.000 0.712 11 K HN 0.130 nan 8.250 nan 0.000 0.441 12 R N -0.409 120.131 120.500 0.067 0.000 2.091 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 12 R C 2.093 178.472 176.300 0.132 0.000 1.136 12 R CA 1.525 57.727 56.100 0.172 0.000 0.959 12 R CB -0.475 29.961 30.300 0.226 0.000 0.856 12 R HN 0.324 nan 8.270 nan 0.000 0.437 13 A N 1.202 124.074 122.820 0.086 0.000 1.855 13 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 13 A C 1.825 179.437 177.584 0.046 0.000 1.191 13 A CA 1.632 53.716 52.037 0.077 0.000 0.613 13 A CB -0.327 18.709 19.000 0.060 0.000 0.829 13 A HN 0.336 nan 8.150 nan 0.000 0.442 14 K N -0.676 119.732 120.400 0.012 0.000 2.504 14 K HA 0.005 4.325 4.320 -0.000 0.000 0.195 14 K C 1.375 177.941 176.600 -0.057 0.000 1.036 14 K CA 1.265 57.545 56.287 -0.012 0.000 0.984 14 K CB -0.080 32.411 32.500 -0.015 0.000 0.788 14 K HN 0.481 nan 8.250 nan 0.000 0.488 15 T N -0.420 114.063 114.554 -0.118 0.000 3.053 15 T HA 0.037 4.387 4.350 -0.000 0.000 0.236 15 T C 1.204 175.731 174.700 -0.288 0.000 0.996 15 T CA 0.453 62.386 62.100 -0.278 0.000 1.185 15 T CB 0.078 68.638 68.868 -0.513 0.000 0.892 15 T HN 0.241 nan 8.240 nan 0.000 0.432 16 H N 0.715 119.816 119.070 0.052 0.000 2.586 16 H HA 0.388 4.944 4.556 -0.000 0.000 0.273 16 H C 1.348 176.713 175.328 0.060 0.000 0.997 16 H CA -0.270 55.809 56.048 0.051 0.000 1.177 16 H CB -0.328 29.473 29.762 0.063 0.000 1.471 16 H HN 0.302 nan 8.280 nan 0.000 0.538 17 G N 0.275 109.158 108.800 0.139 0.000 2.690 17 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.239 17 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.239 17 G C 0.729 175.717 174.900 0.147 0.000 1.233 17 G CA -0.364 44.823 45.100 0.145 0.000 0.847 17 G HN 0.238 nan 8.290 nan 0.000 0.588 18 F N 0.780 120.760 119.950 0.050 0.000 2.051 18 F HA -0.102 4.425 4.527 -0.000 0.000 0.296 18 F C 2.937 178.755 175.800 0.031 0.000 1.122 18 F CA 1.875 59.899 58.000 0.040 0.000 1.201 18 F CB -0.066 38.955 39.000 0.035 0.000 0.978 18 F HN 0.444 nan 8.300 nan 0.000 0.472 19 R N 0.216 120.811 120.500 0.158 0.000 2.117 19 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 19 R C 2.380 178.640 176.300 -0.068 0.000 1.143 19 R CA 1.381 57.503 56.100 0.036 0.000 0.968 19 R CB -0.952 29.413 30.300 0.108 0.000 0.863 19 R HN 0.443 nan 8.270 nan 0.000 0.444 20 A N 0.964 123.762 122.820 -0.037 0.000 1.930 20 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 20 A C 2.015 179.547 177.584 -0.086 0.000 1.175 20 A CA 0.906 52.915 52.037 -0.047 0.000 0.627 20 A CB -0.203 18.783 19.000 -0.024 0.000 0.815 20 A HN 0.087 nan 8.150 nan 0.000 0.443 21 R N -0.918 119.507 120.500 -0.126 0.000 2.115 21 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 21 R C 1.982 178.156 176.300 -0.209 0.000 1.111 21 R CA 1.139 57.150 56.100 -0.148 0.000 0.976 21 R CB -0.538 29.665 30.300 -0.162 0.000 0.870 21 R HN 0.471 nan 8.270 nan 0.000 0.445 22 M N 0.048 119.457 119.600 -0.318 0.000 2.132 22 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 22 M C 2.121 178.338 176.300 -0.139 0.000 1.065 22 M CA 1.374 56.506 55.300 -0.280 0.000 1.122 22 M CB -0.725 31.659 32.600 -0.360 0.000 1.365 22 M HN 0.060 nan 8.290 nan 0.000 0.411 23 R N -0.587 119.852 120.500 -0.102 0.000 2.083 23 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 23 R C 1.123 177.394 176.300 -0.049 0.000 1.137 23 R CA 1.267 57.331 56.100 -0.059 0.000 0.951 23 R CB -0.581 29.693 30.300 -0.043 0.000 0.851 23 R HN 0.305 nan 8.270 nan 0.000 0.434 24 T N 1.348 115.870 114.554 -0.053 0.000 2.832 24 T HA 0.124 4.474 4.350 -0.000 0.000 0.296 24 T C -1.624 173.053 174.700 -0.039 0.000 0.968 24 T CA -2.217 59.860 62.100 -0.039 0.000 1.107 24 T CB 1.397 70.245 68.868 -0.033 0.000 0.916 24 T HN -0.003 nan 8.240 nan 0.000 0.517 25 P HA -0.034 nan 4.420 nan 0.000 0.216 25 P C 1.529 178.816 177.300 -0.022 0.000 1.150 25 P CA 1.381 64.467 63.100 -0.023 0.000 0.837 25 P CB -0.242 31.449 31.700 -0.016 0.000 0.786 26 G N 0.008 108.797 108.800 -0.019 0.000 2.408 26 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 26 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 26 G C 1.889 176.778 174.900 -0.018 0.000 1.150 26 G CA 0.857 45.948 45.100 -0.014 0.000 0.776 26 G HN 0.387 nan 8.290 nan 0.000 0.542 27 G N 0.457 109.239 108.800 -0.029 0.000 2.402 27 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 27 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 27 G C 1.894 176.758 174.900 -0.060 0.000 1.162 27 G CA 0.629 45.704 45.100 -0.042 0.000 0.777 27 G HN 0.408 nan 8.290 nan 0.000 0.539 28 R N 0.015 120.475 120.500 -0.065 0.000 2.105 28 R HA -0.047 4.293 4.340 -0.000 0.000 0.239 28 R C 2.526 178.805 176.300 -0.035 0.000 1.135 28 R CA 1.122 57.182 56.100 -0.067 0.000 0.967 28 R CB -0.091 30.177 30.300 -0.053 0.000 0.861 28 R HN 0.105 nan 8.270 nan 0.000 0.442 29 K N 0.354 120.741 120.400 -0.022 0.000 2.147 29 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 29 K C 2.061 178.659 176.600 -0.003 0.000 1.049 29 K CA 0.799 57.081 56.287 -0.009 0.000 0.936 29 K CB -0.368 32.129 32.500 -0.006 0.000 0.722 29 K HN 0.053 nan 8.250 nan 0.000 0.446 30 V N 1.827 121.737 119.914 -0.006 0.000 2.237 30 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 30 V C 2.481 178.583 176.094 0.013 0.000 1.046 30 V CA 1.507 63.810 62.300 0.004 0.000 1.007 30 V CB -0.464 31.363 31.823 0.006 0.000 0.638 30 V HN 0.193 nan 8.190 nan 0.000 0.445 31 L N 0.011 121.237 121.223 0.006 0.000 2.013 31 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 31 L C 2.626 179.521 176.870 0.042 0.000 1.073 31 L CA 2.446 57.306 54.840 0.033 0.000 0.753 31 L CB -0.755 41.309 42.059 0.008 0.000 0.890 31 L HN 0.385 nan 8.230 nan 0.000 0.432 32 K N 0.361 120.776 120.400 0.024 0.000 2.009 32 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 32 K C 2.345 178.962 176.600 0.028 0.000 1.049 32 K CA 1.686 57.989 56.287 0.027 0.000 0.929 32 K CB -0.150 32.359 32.500 0.015 0.000 0.714 32 K HN 0.114 nan 8.250 nan 0.000 0.440 33 R N 0.300 120.813 120.500 0.021 0.000 2.091 33 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 33 R C 2.563 178.878 176.300 0.025 0.000 1.136 33 R CA 1.768 57.880 56.100 0.019 0.000 0.959 33 R CB -0.056 30.251 30.300 0.012 0.000 0.856 33 R HN 0.233 nan 8.270 nan 0.000 0.437 34 R N -0.387 120.133 120.500 0.033 0.000 2.066 34 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 34 R C 2.443 178.776 176.300 0.055 0.000 1.131 34 R CA 1.378 57.503 56.100 0.041 0.000 0.955 34 R CB -0.194 30.137 30.300 0.051 0.000 0.851 34 R HN 0.179 nan 8.270 nan 0.000 0.432 35 R N 0.375 120.913 120.500 0.062 0.000 2.083 35 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 35 R C 2.319 178.652 176.300 0.055 0.000 1.137 35 R CA 1.370 57.510 56.100 0.067 0.000 0.951 35 R CB -0.266 30.075 30.300 0.067 0.000 0.851 35 R HN 0.302 nan 8.270 nan 0.000 0.434 36 Q N 0.796 120.622 119.800 0.043 0.000 2.439 36 Q HA -0.157 4.183 4.340 -0.000 0.000 0.211 36 Q C 1.507 177.528 176.000 0.035 0.000 0.978 36 Q CA 1.214 57.038 55.803 0.035 0.000 0.897 36 Q CB 0.165 28.919 28.738 0.026 0.000 0.956 36 Q HN 0.207 nan 8.270 nan 0.000 0.483 37 K N -1.377 119.046 120.400 0.038 0.000 2.352 37 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 37 K C 0.493 177.124 176.600 0.051 0.000 1.038 37 K CA 0.764 57.071 56.287 0.033 0.000 1.023 37 K CB 0.408 32.920 32.500 0.019 0.000 0.840 37 K HN 0.261 nan 8.250 nan 0.000 0.519 38 G N 2.376 111.221 108.800 0.076 0.000 2.165 38 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 38 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 38 G C -0.547 174.465 174.900 0.187 0.000 1.035 38 G CA -0.315 44.860 45.100 0.126 0.000 0.744 38 G HN 0.120 nan 8.290 nan 0.000 0.501 39 R N -0.946 119.637 120.500 0.138 0.000 2.543 39 R HA 0.198 4.538 4.340 -0.000 0.000 0.277 39 R C 1.055 177.541 176.300 0.310 0.000 1.074 39 R CA -0.377 55.805 56.100 0.136 0.000 1.076 39 R CB 0.314 30.657 30.300 0.071 0.000 0.993 39 R HN 0.330 nan 8.270 nan 0.000 0.459 40 W N 1.661 122.963 121.300 0.003 0.000 2.519 40 W HA 0.047 4.707 4.660 -0.000 0.000 0.266 40 W C 0.535 177.057 176.519 0.005 0.000 1.253 40 W CA 0.213 57.559 57.345 0.002 0.000 1.274 40 W CB -0.106 29.353 29.460 -0.002 0.000 1.114 40 W HN 0.224 nan 8.180 nan 0.000 0.596 41 R N 0.271 120.902 120.500 0.218 0.000 2.513 41 R HA 0.317 4.657 4.340 -0.000 0.000 0.301 41 R C 0.790 177.155 176.300 0.108 0.000 0.968 41 R CA -0.422 55.759 56.100 0.134 0.000 0.872 41 R CB 1.791 32.151 30.300 0.099 0.000 1.177 41 R HN -0.091 nan 8.270 nan 0.000 0.444 42 L N 0.383 121.676 121.223 0.117 0.000 2.408 42 L HA 0.201 4.541 4.340 -0.000 0.000 0.215 42 L C 0.401 177.350 176.870 0.131 0.000 1.081 42 L CA 0.799 55.716 54.840 0.128 0.000 0.840 42 L CB 0.541 42.707 42.059 0.178 0.000 1.002 42 L HN 0.534 nan 8.230 nan 0.000 0.468 43 T N -0.094 114.546 114.554 0.143 0.000 2.912 43 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 43 T C -2.397 172.362 174.700 0.098 0.000 1.030 43 T CA -1.122 61.064 62.100 0.144 0.000 1.020 43 T CB 2.208 71.201 68.868 0.207 0.000 1.056 43 T HN -0.202 nan 8.240 nan 0.000 0.480 44 P HA 0.341 nan 4.420 nan 0.000 0.268 44 P C -1.212 176.134 177.300 0.077 0.000 1.204 44 P CA -0.317 62.815 63.100 0.053 0.000 0.768 44 P CB 0.360 32.084 31.700 0.040 0.000 0.842 45 A N 3.109 125.964 122.820 0.059 0.000 2.409 45 A HA 0.534 4.854 4.320 -0.000 0.000 0.262 45 A C -0.173 177.456 177.584 0.074 0.000 1.113 45 A CA 0.075 52.150 52.037 0.063 0.000 0.790 45 A CB -0.021 19.010 19.000 0.052 0.000 1.046 45 A HN 0.388 nan 8.150 nan 0.000 0.496 46 V N 2.276 122.235 119.914 0.076 0.000 3.232 46 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 46 V C -0.359 175.773 176.094 0.062 0.000 1.311 46 V CA -0.971 61.378 62.300 0.082 0.000 1.061 46 V CB 2.245 34.128 31.823 0.100 0.000 1.085 46 V HN 1.230 nan 8.190 nan 0.000 0.447 47 R N 1.025 121.559 120.500 0.057 0.000 2.764 47 R HA 0.874 5.214 4.340 -0.000 0.000 0.270 47 R C -1.412 174.910 176.300 0.037 0.000 1.014 47 R CA -1.107 55.018 56.100 0.042 0.000 0.904 47 R CB 2.430 32.752 30.300 0.037 0.000 1.236 47 R HN 0.799 nan 8.270 nan 0.000 0.466 48 K N -0.841 119.576 120.400 0.029 0.000 2.439 48 K HA 0.965 5.285 4.320 -0.000 0.000 0.260 48 K C -0.884 175.727 176.600 0.018 0.000 1.032 48 K CA -0.911 55.390 56.287 0.023 0.000 0.882 48 K CB 1.970 34.483 32.500 0.022 0.000 1.420 48 K HN 1.001 nan 8.250 nan 0.000 0.455 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 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