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 2v47_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 0.013 0.000 1.302 2 K N 2.182 122.590 120.400 0.014 0.000 2.423 2 K HA 0.480 4.800 4.320 -0.000 0.000 0.234 2 K C -0.962 175.651 176.600 0.022 0.000 1.051 2 K CA -0.752 55.543 56.287 0.013 0.000 1.021 2 K CB 0.816 33.319 32.500 0.004 0.000 1.474 2 K HN 0.227 nan 8.250 nan 0.000 0.474 3 R N 0.518 121.039 120.500 0.035 0.000 2.863 3 R HA -0.028 4.312 4.340 -0.000 0.000 0.273 3 R C 1.686 178.025 176.300 0.065 0.000 1.057 3 R CA -0.006 56.125 56.100 0.052 0.000 1.191 3 R CB -0.035 30.304 30.300 0.066 0.000 1.104 3 R HN 0.519 nan 8.270 nan 0.000 0.519 4 T N 0.465 115.070 114.554 0.086 0.000 2.653 4 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 4 T C 0.269 175.065 174.700 0.160 0.000 1.035 4 T CA 1.039 63.204 62.100 0.109 0.000 1.154 4 T CB -0.048 68.892 68.868 0.120 0.000 0.862 4 T HN 0.543 nan 8.240 nan 0.000 0.441 5 W N 3.102 124.405 121.300 0.006 0.000 2.387 5 W HA 0.353 5.013 4.660 0.000 0.000 0.310 5 W C -1.130 175.394 176.519 0.007 0.000 1.181 5 W CA -0.829 56.520 57.345 0.007 0.000 1.333 5 W CB 0.326 29.788 29.460 0.003 0.000 1.286 5 W HN 0.262 nan 8.180 nan 0.000 0.455 6 Q N 6.833 126.274 119.800 -0.598 0.000 2.571 6 Q HA 0.263 4.603 4.340 -0.000 0.000 0.243 6 Q C -2.022 173.496 176.000 -0.804 0.000 1.055 6 Q CA -1.886 53.590 55.803 -0.546 0.000 0.815 6 Q CB 0.517 29.094 28.738 -0.268 0.000 1.151 6 Q HN 0.366 nan 8.270 nan 0.000 0.519 7 P HA -0.123 nan 4.420 nan 0.000 0.264 7 P C -0.393 176.699 177.300 -0.346 0.000 1.156 7 P CA 0.807 63.516 63.100 -0.652 0.000 0.756 7 P CB 0.395 31.982 31.700 -0.188 0.000 0.764 8 N N 1.543 120.096 118.700 -0.245 0.000 2.600 8 N HA 0.118 4.858 4.740 -0.000 0.000 0.272 8 N C 0.664 176.158 175.510 -0.027 0.000 1.095 8 N CA -0.681 52.299 53.050 -0.116 0.000 0.993 8 N CB 0.861 39.271 38.487 -0.129 0.000 1.603 8 N HN 0.072 nan 8.380 nan 0.000 0.526 9 R N 1.653 122.155 120.500 0.003 0.000 2.070 9 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 9 R C 2.059 178.382 176.300 0.038 0.000 1.147 9 R CA 1.291 57.412 56.100 0.036 0.000 0.924 9 R CB -0.241 30.078 30.300 0.032 0.000 0.827 9 R HN 0.539 nan 8.270 nan 0.000 0.431 10 R N 1.256 121.769 120.500 0.022 0.000 2.133 10 R HA -0.245 4.095 4.340 -0.000 0.000 0.247 10 R C 2.045 178.363 176.300 0.029 0.000 1.151 10 R CA 2.026 58.140 56.100 0.024 0.000 0.971 10 R CB -0.092 30.214 30.300 0.010 0.000 0.866 10 R HN -0.061 nan 8.270 nan 0.000 0.447 11 K N 0.763 121.175 120.400 0.019 0.000 1.964 11 K HA -0.184 4.136 4.320 -0.000 0.000 0.218 11 K C 1.995 178.643 176.600 0.080 0.000 1.043 11 K CA 2.156 58.458 56.287 0.025 0.000 0.966 11 K CB -0.603 31.892 32.500 -0.009 0.000 0.739 11 K HN 0.101 nan 8.250 nan 0.000 0.443 12 R N -0.188 120.385 120.500 0.122 0.000 2.159 12 R HA -0.250 4.090 4.340 -0.000 0.000 0.252 12 R C 2.125 178.552 176.300 0.213 0.000 1.144 12 R CA 2.169 58.409 56.100 0.234 0.000 0.961 12 R CB -0.838 29.587 30.300 0.207 0.000 0.877 12 R HN 0.428 nan 8.270 nan 0.000 0.444 13 A N 0.322 123.222 122.820 0.133 0.000 1.978 13 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 13 A C 1.988 179.632 177.584 0.099 0.000 1.170 13 A CA 1.707 53.811 52.037 0.113 0.000 0.636 13 A CB -0.292 18.756 19.000 0.079 0.000 0.810 13 A HN 0.374 nan 8.150 nan 0.000 0.448 14 K N -1.778 118.665 120.400 0.073 0.000 2.202 14 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 14 K C 1.908 178.511 176.600 0.005 0.000 1.051 14 K CA 1.202 57.512 56.287 0.037 0.000 0.977 14 K CB -0.072 32.438 32.500 0.017 0.000 0.792 14 K HN 0.392 nan 8.250 nan 0.000 0.469 15 T N 0.111 114.663 114.554 -0.004 0.000 2.915 15 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 15 T C 0.951 175.405 174.700 -0.409 0.000 1.071 15 T CA 0.958 62.946 62.100 -0.187 0.000 1.132 15 T CB -0.019 68.732 68.868 -0.195 0.000 0.878 15 T HN 0.326 nan 8.240 nan 0.000 0.479 16 H N -1.478 117.621 119.070 0.047 0.000 3.680 16 H HA 0.265 4.821 4.556 -0.000 0.000 0.260 16 H C 1.307 176.672 175.328 0.061 0.000 1.183 16 H CA -0.423 55.653 56.048 0.047 0.000 1.159 16 H CB 0.230 30.029 29.762 0.061 0.000 1.567 16 H HN 0.248 nan 8.280 nan 0.000 0.648 17 G N 2.156 111.065 108.800 0.182 0.000 2.151 17 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.269 17 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.269 17 G C 0.730 175.737 174.900 0.179 0.000 1.069 17 G CA 0.271 45.473 45.100 0.170 0.000 1.080 17 G HN 0.249 nan 8.290 nan 0.000 0.405 18 F N 3.119 123.108 119.950 0.064 0.000 2.629 18 F HA -0.486 4.041 4.527 -0.000 0.000 0.266 18 F C 2.782 178.605 175.800 0.037 0.000 1.253 18 F CA 3.049 61.078 58.000 0.048 0.000 1.589 18 F CB -0.641 38.382 39.000 0.038 0.000 0.739 18 F HN 0.579 nan 8.300 nan 0.000 0.506 19 R N 0.332 120.839 120.500 0.011 0.000 2.270 19 R HA -0.326 4.014 4.340 -0.000 0.000 0.260 19 R C 2.221 178.429 176.300 -0.155 0.000 1.127 19 R CA 2.205 58.251 56.100 -0.091 0.000 0.969 19 R CB -1.477 28.864 30.300 0.069 0.000 0.918 19 R HN 0.625 nan 8.270 nan 0.000 0.455 20 A N 1.530 124.303 122.820 -0.078 0.000 1.881 20 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 20 A C 2.109 179.618 177.584 -0.124 0.000 1.215 20 A CA 2.002 53.993 52.037 -0.077 0.000 0.648 20 A CB -0.510 18.463 19.000 -0.046 0.000 0.832 20 A HN 0.211 nan 8.150 nan 0.000 0.455 21 R N -1.145 119.256 120.500 -0.164 0.000 2.105 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 21 R C 2.115 178.282 176.300 -0.222 0.000 1.135 21 R CA 1.454 57.450 56.100 -0.175 0.000 0.967 21 R CB -0.897 29.290 30.300 -0.189 0.000 0.861 21 R HN 0.540 nan 8.270 nan 0.000 0.442 22 M N 0.492 119.886 119.600 -0.343 0.000 2.067 22 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 22 M C 2.249 178.463 176.300 -0.144 0.000 1.069 22 M CA 1.519 56.653 55.300 -0.277 0.000 1.117 22 M CB -0.845 31.554 32.600 -0.334 0.000 1.334 22 M HN 0.082 nan 8.290 nan 0.000 0.407 23 R N -0.411 120.019 120.500 -0.116 0.000 2.115 23 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 23 R C 1.303 177.568 176.300 -0.058 0.000 1.133 23 R CA 1.633 57.691 56.100 -0.070 0.000 0.935 23 R CB -0.953 29.313 30.300 -0.056 0.000 0.853 23 R HN 0.428 nan 8.270 nan 0.000 0.433 24 T N 0.982 115.499 114.554 -0.063 0.000 2.918 24 T HA 0.067 4.417 4.350 -0.000 0.000 0.302 24 T C -1.499 173.175 174.700 -0.044 0.000 1.045 24 T CA -1.863 60.208 62.100 -0.048 0.000 1.114 24 T CB 1.187 70.027 68.868 -0.047 0.000 0.965 24 T HN -0.016 nan 8.240 nan 0.000 0.540 25 P HA -0.022 nan 4.420 nan 0.000 0.211 25 P C 1.549 178.834 177.300 -0.024 0.000 1.179 25 P CA 1.877 64.962 63.100 -0.025 0.000 0.910 25 P CB -0.497 31.192 31.700 -0.018 0.000 0.785 26 G N -0.804 107.983 108.800 -0.021 0.000 2.598 26 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 26 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 26 G C 1.815 176.703 174.900 -0.021 0.000 1.131 26 G CA 0.681 45.771 45.100 -0.016 0.000 0.785 26 G HN 0.425 nan 8.290 nan 0.000 0.539 27 G N 0.687 109.466 108.800 -0.034 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 1.912 176.776 174.900 -0.059 0.000 1.135 27 G CA 0.506 45.577 45.100 -0.047 0.000 0.767 27 G HN 0.454 nan 8.290 nan 0.000 0.550 28 R N -0.111 120.356 120.500 -0.055 0.000 2.062 28 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 28 R C 2.524 178.809 176.300 -0.025 0.000 1.125 28 R CA 0.600 56.667 56.100 -0.055 0.000 0.966 28 R CB -0.250 30.021 30.300 -0.048 0.000 0.861 28 R HN 0.036 nan 8.270 nan 0.000 0.433 29 K N 0.815 121.205 120.400 -0.015 0.000 2.049 29 K HA -0.230 4.090 4.320 -0.000 0.000 0.219 29 K C 2.219 178.822 176.600 0.005 0.000 1.056 29 K CA 2.236 58.521 56.287 -0.003 0.000 0.946 29 K CB -0.845 31.654 32.500 -0.002 0.000 0.723 29 K HN 0.198 nan 8.250 nan 0.000 0.453 30 V N -0.370 119.547 119.914 0.005 0.000 2.231 30 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 30 V C 2.570 178.679 176.094 0.026 0.000 1.054 30 V CA 1.821 64.131 62.300 0.017 0.000 1.015 30 V CB -1.084 30.752 31.823 0.022 0.000 0.638 30 V HN 0.179 nan 8.190 nan 0.000 0.444 31 L N 0.311 121.545 121.223 0.019 0.000 1.991 31 L HA -0.311 4.029 4.340 -0.000 0.000 0.221 31 L C 2.856 179.754 176.870 0.047 0.000 1.079 31 L CA 2.861 57.727 54.840 0.043 0.000 0.778 31 L CB -0.711 41.357 42.059 0.016 0.000 0.893 31 L HN 0.524 nan 8.230 nan 0.000 0.437 32 K N 0.329 120.747 120.400 0.030 0.000 1.975 32 K HA -0.282 4.038 4.320 -0.000 0.000 0.225 32 K C 2.169 178.788 176.600 0.033 0.000 1.050 32 K CA 1.976 58.281 56.287 0.030 0.000 0.992 32 K CB -0.345 32.166 32.500 0.019 0.000 0.738 32 K HN 0.095 nan 8.250 nan 0.000 0.446 33 R N 0.258 120.773 120.500 0.026 0.000 2.228 33 R HA -0.212 4.128 4.340 -0.000 0.000 0.259 33 R C 2.614 178.934 176.300 0.034 0.000 1.183 33 R CA 1.930 58.046 56.100 0.026 0.000 1.002 33 R CB -0.192 30.120 30.300 0.021 0.000 0.879 33 R HN 0.337 nan 8.270 nan 0.000 0.467 34 R N 0.088 120.614 120.500 0.043 0.000 2.056 34 R HA -0.025 4.315 4.340 -0.000 0.000 0.220 34 R C 2.218 178.554 176.300 0.062 0.000 1.187 34 R CA 1.142 57.275 56.100 0.054 0.000 0.932 34 R CB -0.126 30.213 30.300 0.065 0.000 0.821 34 R HN 0.100 nan 8.270 nan 0.000 0.449 35 R N 0.539 121.080 120.500 0.069 0.000 2.234 35 R HA -0.303 4.037 4.340 -0.000 0.000 0.262 35 R C 2.386 178.720 176.300 0.056 0.000 1.150 35 R CA 1.963 58.103 56.100 0.067 0.000 0.981 35 R CB -0.568 29.768 30.300 0.060 0.000 0.899 35 R HN 0.422 nan 8.270 nan 0.000 0.458 36 Q N 1.183 121.011 119.800 0.047 0.000 1.861 36 Q HA -0.277 4.063 4.340 -0.000 0.000 0.242 36 Q C 2.066 178.092 176.000 0.043 0.000 1.025 36 Q CA 2.311 58.137 55.803 0.038 0.000 0.886 36 Q CB -0.350 28.407 28.738 0.032 0.000 0.969 36 Q HN 0.347 nan 8.270 nan 0.000 0.418 37 K N -0.623 119.802 120.400 0.043 0.000 2.218 37 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 37 K C 0.582 177.222 176.600 0.068 0.000 1.046 37 K CA 1.392 57.707 56.287 0.046 0.000 0.933 37 K CB -0.450 32.072 32.500 0.037 0.000 0.728 37 K HN 0.566 nan 8.250 nan 0.000 0.454 38 G N 1.664 110.512 108.800 0.081 0.000 2.341 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.278 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.278 38 G C -0.433 174.583 174.900 0.194 0.000 1.111 38 G CA 0.225 45.396 45.100 0.117 0.000 0.982 38 G HN 0.360 nan 8.290 nan 0.000 0.502 39 R N -1.646 118.955 120.500 0.167 0.000 2.896 39 R HA 0.334 4.674 4.340 -0.000 0.000 0.283 39 R C 0.903 177.443 176.300 0.401 0.000 1.201 39 R CA 0.167 56.385 56.100 0.197 0.000 1.178 39 R CB 0.241 30.603 30.300 0.103 0.000 1.152 39 R HN 0.333 nan 8.270 nan 0.000 0.590 40 W N 0.005 121.308 121.300 0.005 0.000 3.177 40 W HA 0.201 4.861 4.660 -0.000 0.000 0.309 40 W C 0.116 176.638 176.519 0.006 0.000 1.224 40 W CA -0.076 57.271 57.345 0.003 0.000 1.718 40 W CB 0.251 29.709 29.460 -0.002 0.000 1.078 40 W HN 0.276 nan 8.180 nan 0.000 0.618 41 R N 0.618 121.249 120.500 0.219 0.000 2.629 41 R HA 0.250 4.590 4.340 -0.000 0.000 0.275 41 R C 0.713 177.080 176.300 0.112 0.000 1.719 41 R CA -0.239 55.944 56.100 0.138 0.000 1.472 41 R CB 0.358 30.722 30.300 0.107 0.000 1.237 41 R HN -0.040 nan 8.270 nan 0.000 0.589 42 L N 0.192 121.490 121.223 0.124 0.000 1.941 42 L HA -0.175 4.165 4.340 -0.000 0.000 0.224 42 L C 1.575 178.529 176.870 0.142 0.000 1.081 42 L CA 1.740 56.662 54.840 0.136 0.000 0.784 42 L CB -0.467 41.702 42.059 0.183 0.000 0.894 42 L HN 0.418 nan 8.230 nan 0.000 0.436 43 T N 1.404 116.066 114.554 0.181 0.000 2.817 43 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 43 T C -2.257 172.508 174.700 0.109 0.000 0.958 43 T CA -1.333 60.876 62.100 0.181 0.000 1.157 43 T CB 0.485 69.480 68.868 0.212 0.000 0.898 43 T HN -0.110 nan 8.240 nan 0.000 0.536 44 P HA 0.227 nan 4.420 nan 0.000 0.265 44 P C -0.578 176.749 177.300 0.044 0.000 1.193 44 P CA -0.163 62.953 63.100 0.026 0.000 0.765 44 P CB 0.325 31.997 31.700 -0.047 0.000 0.823 45 A N 2.705 125.544 122.820 0.032 0.000 2.507 45 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 45 A C 0.063 177.674 177.584 0.046 0.000 1.070 45 A CA 0.404 52.464 52.037 0.039 0.000 0.768 45 A CB -0.044 18.974 19.000 0.030 0.000 1.011 45 A HN 0.497 nan 8.150 nan 0.000 0.502 46 V N 1.603 121.547 119.914 0.049 0.000 2.456 46 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 46 V C -1.180 174.944 176.094 0.049 0.000 1.782 46 V CA -0.145 62.188 62.300 0.055 0.000 0.792 46 V CB 1.215 33.082 31.823 0.073 0.000 1.319 46 V HN 1.636 nan 8.190 nan 0.000 0.370 47 R N 3.662 124.188 120.500 0.044 0.000 2.707 47 R HA 0.890 5.230 4.340 -0.000 0.000 0.272 47 R C -1.547 174.773 176.300 0.034 0.000 1.011 47 R CA -1.063 55.058 56.100 0.035 0.000 0.893 47 R CB 2.678 32.994 30.300 0.027 0.000 1.233 47 R HN 0.604 nan 8.270 nan 0.000 0.464 48 K N -0.088 120.329 120.400 0.029 0.000 2.409 48 K HA 0.921 5.241 4.320 -0.000 0.000 0.252 48 K C -0.624 175.988 176.600 0.019 0.000 1.036 48 K CA -0.671 55.632 56.287 0.026 0.000 0.871 48 K CB 1.615 34.132 32.500 0.028 0.000 1.374 48 K HN 1.009 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