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 1htr_1_P DATA FIRST_RESID 1 DATA SEQUENCE AVVKVPLKKF KSIRETMKEK GLLGEFLRTH KYDPAWKYRF GDL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 V N 1.774 121.691 119.914 0.004 0.000 2.378 2 V HA 0.637 4.758 4.120 0.001 0.000 0.288 2 V C 0.009 176.106 176.094 0.005 0.000 1.016 2 V CA -0.247 62.056 62.300 0.004 0.000 0.840 2 V CB 1.142 32.967 31.823 0.004 0.000 0.994 2 V HN 1.619 nan 8.190 nan 0.000 0.431 3 V N 2.575 122.493 119.914 0.006 0.000 2.769 3 V HA 0.791 4.912 4.120 0.001 0.000 0.312 3 V C -0.670 175.428 176.094 0.007 0.000 1.061 3 V CA -1.003 61.300 62.300 0.006 0.000 0.931 3 V CB 1.931 33.757 31.823 0.006 0.000 1.010 3 V HN 0.851 nan 8.190 nan 0.000 0.433 4 K N 3.031 123.436 120.400 0.008 0.000 2.292 4 K HA 0.766 5.087 4.320 0.001 0.000 0.257 4 K C -1.649 174.957 176.600 0.011 0.000 0.940 4 K CA -0.657 55.635 56.287 0.009 0.000 0.811 4 K CB 2.168 34.673 32.500 0.008 0.000 1.120 4 K HN 0.714 nan 8.250 nan 0.000 0.428 5 V N 6.141 126.063 119.914 0.013 0.000 2.370 5 V HA 0.363 4.484 4.120 0.001 0.000 0.283 5 V C -1.956 174.151 176.094 0.021 0.000 1.023 5 V CA -1.631 60.679 62.300 0.017 0.000 0.857 5 V CB 0.891 32.725 31.823 0.019 0.000 0.985 5 V HN 0.869 nan 8.190 nan 0.000 0.443 6 P HA 0.441 nan 4.420 nan 0.000 0.275 6 P C -0.896 176.426 177.300 0.037 0.000 1.227 6 P CA -0.237 62.877 63.100 0.022 0.000 0.781 6 P CB 0.954 32.664 31.700 0.018 0.000 0.906 7 L N 1.966 123.212 121.223 0.037 0.000 2.330 7 L HA 0.560 4.901 4.340 0.001 0.000 0.271 7 L C 0.596 177.492 176.870 0.043 0.000 1.013 7 L CA -0.876 54.002 54.840 0.063 0.000 0.816 7 L CB 1.783 43.876 42.059 0.057 0.000 1.287 7 L HN 0.279 nan 8.230 nan 0.000 0.435 8 K N 1.088 121.536 120.400 0.080 0.000 2.385 8 K HA 0.445 4.766 4.320 0.001 0.000 0.248 8 K C -1.202 175.341 176.600 -0.095 0.000 0.955 8 K CA -1.030 55.205 56.287 -0.087 0.000 0.816 8 K CB 2.883 35.226 32.500 -0.261 0.000 1.250 8 K HN 0.304 nan 8.250 nan 0.000 0.434 9 K N 1.817 122.073 120.400 -0.240 0.000 2.172 9 K HA 0.413 4.733 4.320 0.001 0.000 0.276 9 K C -1.374 175.040 176.600 -0.309 0.000 1.013 9 K CA -0.061 56.151 56.287 -0.126 0.000 0.913 9 K CB 0.466 32.912 32.500 -0.089 0.000 1.055 9 K HN 0.320 nan 8.250 nan 0.000 0.461 10 F N 1.248 121.191 119.950 -0.013 0.000 2.691 10 F HA 0.450 4.977 4.527 0.001 0.000 0.334 10 F C 0.075 175.863 175.800 -0.020 0.000 1.107 10 F CA -1.013 56.978 58.000 -0.016 0.000 0.991 10 F CB 1.126 40.115 39.000 -0.018 0.000 1.400 10 F HN 0.205 nan 8.300 nan 0.000 0.503 11 K N 1.103 121.629 120.400 0.209 0.000 2.270 11 K HA 0.304 4.624 4.320 0.001 0.000 0.276 11 K C -0.061 176.580 176.600 0.068 0.000 1.023 11 K CA -0.103 56.239 56.287 0.092 0.000 0.955 11 K CB 1.256 33.791 32.500 0.058 0.000 0.975 11 K HN 0.761 nan 8.250 nan 0.000 0.471 12 S N 1.593 117.310 115.700 0.028 0.000 2.632 12 S HA 0.207 4.677 4.470 0.001 0.000 0.267 12 S C 1.669 176.245 174.600 -0.039 0.000 1.276 12 S CA -0.636 57.562 58.200 -0.004 0.000 0.998 12 S CB 0.500 63.693 63.200 -0.011 0.000 0.953 12 S HN 0.518 nan 8.310 nan 0.000 0.547 13 I N 0.773 121.301 120.570 -0.069 0.000 2.264 13 I HA -0.174 3.997 4.170 0.001 0.000 0.248 13 I C 2.971 179.008 176.117 -0.132 0.000 1.111 13 I CA 1.412 62.644 61.300 -0.113 0.000 1.382 13 I CB -0.355 37.555 38.000 -0.149 0.000 1.060 13 I HN 0.765 nan 8.210 nan 0.000 0.418 14 R N 1.044 121.476 120.500 -0.114 0.000 2.081 14 R HA -0.206 4.135 4.340 0.001 0.000 0.235 14 R C 2.112 178.364 176.300 -0.080 0.000 1.131 14 R CA 1.741 57.775 56.100 -0.111 0.000 0.960 14 R CB -0.097 30.160 30.300 -0.072 0.000 0.856 14 R HN 0.428 nan 8.270 nan 0.000 0.436 15 E N -0.886 119.283 120.200 -0.053 0.000 2.047 15 E HA -0.133 4.217 4.350 0.001 0.000 0.191 15 E C 1.913 178.488 176.600 -0.042 0.000 0.987 15 E CA 1.853 58.231 56.400 -0.035 0.000 0.799 15 E CB -0.032 29.658 29.700 -0.017 0.000 0.752 15 E HN 0.357 nan 8.360 nan 0.000 0.449 16 T N 1.177 115.702 114.554 -0.049 0.000 2.746 16 T HA -0.168 4.183 4.350 0.001 0.000 0.267 16 T C 1.898 176.558 174.700 -0.067 0.000 1.039 16 T CA 1.257 63.327 62.100 -0.049 0.000 1.142 16 T CB -0.137 68.700 68.868 -0.051 0.000 0.866 16 T HN 0.129 nan 8.240 nan 0.000 0.444 17 M N 0.545 120.083 119.600 -0.104 0.000 2.159 17 M HA -0.080 4.401 4.480 0.001 0.000 0.263 17 M C 2.371 178.627 176.300 -0.074 0.000 1.063 17 M CA 1.423 56.653 55.300 -0.117 0.000 1.110 17 M CB -0.304 32.168 32.600 -0.214 0.000 1.374 17 M HN 0.095 nan 8.290 nan 0.000 0.411 18 K N 0.853 121.216 120.400 -0.062 0.000 2.026 18 K HA -0.172 4.148 4.320 0.001 0.000 0.208 18 K C 1.712 178.297 176.600 -0.024 0.000 1.048 18 K CA 1.554 57.820 56.287 -0.034 0.000 0.929 18 K CB -0.012 32.472 32.500 -0.028 0.000 0.713 18 K HN 0.290 nan 8.250 nan 0.000 0.439 19 E N -0.189 119.995 120.200 -0.025 0.000 2.153 19 E HA -0.131 4.220 4.350 0.001 0.000 0.194 19 E C 1.075 177.665 176.600 -0.016 0.000 0.988 19 E CA 0.911 57.300 56.400 -0.017 0.000 0.811 19 E CB 0.233 29.923 29.700 -0.018 0.000 0.746 19 E HN 0.197 nan 8.360 nan 0.000 0.466 20 K N -0.607 119.779 120.400 -0.022 0.000 2.417 20 K HA 0.097 4.417 4.320 0.001 0.000 0.196 20 K C 0.888 177.481 176.600 -0.011 0.000 1.023 20 K CA 0.658 56.935 56.287 -0.016 0.000 1.122 20 K CB 0.805 33.292 32.500 -0.021 0.000 0.850 20 K HN 0.210 nan 8.250 nan 0.000 0.521 21 G N 2.056 110.849 108.800 -0.012 0.000 2.221 21 G HA2 -0.256 3.705 3.960 0.001 0.000 0.265 21 G HA3 -0.256 3.705 3.960 0.001 0.000 0.265 21 G C 0.496 175.400 174.900 0.006 0.000 1.041 21 G CA 0.342 45.441 45.100 -0.002 0.000 0.807 21 G HN 0.363 nan 8.290 nan 0.000 0.502 22 L N -1.245 119.976 121.223 -0.005 0.000 2.664 22 L HA 0.349 4.690 4.340 0.001 0.000 0.233 22 L C 2.451 179.337 176.870 0.028 0.000 1.113 22 L CA -0.008 54.841 54.840 0.016 0.000 0.896 22 L CB -0.082 41.976 42.059 -0.002 0.000 1.163 22 L HN 0.259 nan 8.230 nan 0.000 0.497 23 L N 1.118 122.336 121.223 -0.007 0.000 1.955 23 L HA -0.092 4.249 4.340 0.001 0.000 0.213 23 L C 2.406 179.333 176.870 0.094 0.000 1.072 23 L CA 2.466 57.304 54.840 -0.003 0.000 0.755 23 L CB -1.148 40.892 42.059 -0.032 0.000 0.888 23 L HN 0.193 nan 8.230 nan 0.000 0.432 24 G N -0.442 108.402 108.800 0.073 0.000 2.649 24 G HA2 -0.415 3.546 3.960 0.001 0.000 0.220 24 G HA3 -0.415 3.546 3.960 0.001 0.000 0.220 24 G C 1.304 176.276 174.900 0.120 0.000 1.189 24 G CA 1.260 46.410 45.100 0.083 0.000 0.777 24 G HN 0.730 nan 8.290 nan 0.000 0.602 25 E N -0.818 119.457 120.200 0.126 0.000 2.358 25 E HA 0.058 4.409 4.350 0.001 0.000 0.195 25 E C 2.107 178.835 176.600 0.213 0.000 1.010 25 E CA 0.429 56.910 56.400 0.136 0.000 0.856 25 E CB -0.323 29.439 29.700 0.103 0.000 0.795 25 E HN 0.459 nan 8.360 nan 0.000 0.504 26 F N 1.785 121.773 119.950 0.063 0.000 2.234 26 F HA 0.093 4.620 4.527 0.001 0.000 0.296 26 F C 1.779 177.659 175.800 0.133 0.000 1.089 26 F CA 0.806 58.855 58.000 0.081 0.000 1.343 26 F CB 0.008 38.972 39.000 -0.059 0.000 1.040 26 F HN -0.053 nan 8.300 nan 0.000 0.498 27 L N 0.204 121.682 121.223 0.427 0.000 2.046 27 L HA -0.178 4.163 4.340 0.001 0.000 0.208 27 L C 1.786 178.769 176.870 0.189 0.000 1.077 27 L CA 1.549 56.573 54.840 0.308 0.000 0.747 27 L CB -0.427 41.744 42.059 0.188 0.000 0.896 27 L HN 0.099 nan 8.230 nan 0.000 0.432 28 R N -1.745 118.841 120.500 0.143 0.000 2.426 28 R HA 0.082 4.422 4.340 0.001 0.000 0.263 28 R C 1.014 177.345 176.300 0.052 0.000 0.961 28 R CA 0.058 56.209 56.100 0.086 0.000 1.086 28 R CB 0.272 30.611 30.300 0.066 0.000 1.186 28 R HN 0.049 nan 8.270 nan 0.000 0.537 29 T N -0.989 113.600 114.554 0.059 0.000 3.004 29 T HA 0.144 4.495 4.350 0.001 0.000 0.266 29 T C -0.654 173.869 174.700 -0.294 0.000 0.986 29 T CA 0.101 62.162 62.100 -0.064 0.000 0.902 29 T CB 0.254 69.117 68.868 -0.009 0.000 1.118 29 T HN 0.154 nan 8.240 nan 0.000 0.522 30 H N 0.993 119.965 119.070 -0.163 0.000 2.609 30 H HA 0.569 5.125 4.556 0.001 0.000 0.344 30 H C -0.265 175.077 175.328 0.022 0.000 1.040 30 H CA -0.756 55.201 56.048 -0.151 0.000 1.216 30 H CB 1.176 30.680 29.762 -0.430 0.000 1.529 30 H HN -0.165 nan 8.280 nan 0.000 0.519 31 K N 3.060 123.562 120.400 0.171 0.000 2.207 31 K HA 0.370 4.690 4.320 0.001 0.000 0.255 31 K C -1.649 175.174 176.600 0.372 0.000 0.941 31 K CA -0.804 55.614 56.287 0.218 0.000 0.825 31 K CB 1.671 34.278 32.500 0.177 0.000 1.119 31 K HN 0.670 nan 8.250 nan 0.000 0.430 32 Y N 1.559 121.851 120.300 -0.013 0.000 2.513 32 Y HA 0.296 4.846 4.550 0.001 0.000 0.340 32 Y C -1.601 173.870 175.900 -0.715 0.000 1.055 32 Y CA -1.235 56.728 58.100 -0.228 0.000 1.020 32 Y CB 1.670 40.139 38.460 0.015 0.000 1.301 32 Y HN 0.611 nan 8.280 nan 0.000 0.453 33 D N 6.984 126.047 120.400 -2.229 0.000 2.408 33 D HA 0.359 5.000 4.640 0.001 0.000 0.243 33 D C -2.232 173.100 176.300 -1.612 0.000 1.075 33 D CA -2.336 50.670 54.000 -1.657 0.000 0.832 33 D CB 2.875 42.520 40.800 -1.923 0.000 1.162 33 D HN 0.327 nan 8.370 nan 0.000 0.515 34 P HA -0.104 nan 4.420 nan 0.000 0.218 34 P C 0.904 178.023 177.300 -0.301 0.000 1.146 34 P CA 0.974 63.789 63.100 -0.475 0.000 0.813 34 P CB 0.217 31.851 31.700 -0.110 0.000 0.778 35 A N -1.761 120.905 122.820 -0.257 0.000 2.168 35 A HA -0.118 4.202 4.320 0.001 0.000 0.215 35 A C 1.567 179.199 177.584 0.080 0.000 1.152 35 A CA 0.606 52.672 52.037 0.048 0.000 0.716 35 A CB -1.497 17.538 19.000 0.059 0.000 0.794 35 A HN 0.190 nan 8.150 nan 0.000 0.465 36 W N 0.567 121.754 121.300 -0.189 0.000 2.525 36 W HA -0.018 4.643 4.660 0.001 0.000 0.259 36 W C 1.954 178.464 176.519 -0.015 0.000 1.253 36 W CA 0.750 58.040 57.345 -0.092 0.000 1.262 36 W CB -0.484 28.917 29.460 -0.098 0.000 1.122 36 W HN 0.465 nan 8.180 nan 0.000 0.607 37 K N -0.104 120.266 120.400 -0.050 0.000 2.211 37 K HA -0.183 4.137 4.320 0.001 0.000 0.203 37 K C 0.758 177.227 176.600 -0.218 0.000 1.050 37 K CA 1.245 57.383 56.287 -0.247 0.000 0.945 37 K CB -0.274 31.818 32.500 -0.679 0.000 0.732 37 K HN 0.096 nan 8.250 nan 0.000 0.451 38 Y N 0.012 120.469 120.300 0.260 0.000 2.524 38 Y HA 0.268 4.819 4.550 0.001 0.000 0.266 38 Y C 1.302 177.360 175.900 0.263 0.000 1.180 38 Y CA -0.525 57.718 58.100 0.238 0.000 1.244 38 Y CB 0.183 38.728 38.460 0.141 0.000 1.125 38 Y HN -0.071 nan 8.280 nan 0.000 0.524 39 R N 0.081 120.783 120.500 0.335 0.000 2.105 39 R HA -0.118 4.222 4.340 0.001 0.000 0.239 39 R C -0.087 176.213 176.300 -0.000 0.000 1.135 39 R CA 0.923 57.056 56.100 0.054 0.000 0.967 39 R CB -0.546 29.616 30.300 -0.230 0.000 0.861 39 R HN 0.183 nan 8.270 nan 0.000 0.442 40 F N -0.570 119.429 119.950 0.081 0.000 2.490 40 F HA 0.158 4.686 4.527 0.001 0.000 0.336 40 F C 1.784 177.622 175.800 0.063 0.000 1.178 40 F CA -0.022 58.014 58.000 0.060 0.000 1.301 40 F CB 0.228 39.256 39.000 0.048 0.000 1.175 40 F HN -0.047 nan 8.300 nan 0.000 0.593 41 G N -0.575 108.371 108.800 0.243 0.000 2.833 41 G HA2 0.064 4.024 3.960 0.001 0.000 0.214 41 G HA3 0.064 4.024 3.960 0.001 0.000 0.214 41 G C -0.196 174.783 174.900 0.131 0.000 1.075 41 G CA -0.140 45.048 45.100 0.146 0.000 0.799 41 G HN 0.634 nan 8.290 nan 0.000 0.541 42 D N 0.268 120.766 120.400 0.164 0.000 2.398 42 D HA 0.472 5.112 4.640 0.001 0.000 0.247 42 D C 0.239 176.583 176.300 0.074 0.000 1.227 42 D CA -0.408 53.655 54.000 0.107 0.000 0.980 42 D CB 0.961 41.825 40.800 0.108 0.000 1.106 42 D HN 0.077 nan 8.370 nan 0.000 0.493 43 L N 0.000 121.247 121.223 0.040 0.000 2.949 43 L HA 0.000 4.341 4.340 0.001 0.000 0.249 43 L CA 0.000 54.851 54.840 0.019 0.000 0.813 43 L CB 0.000 42.072 42.059 0.021 0.000 0.961 43 L HN 0.000 nan 8.230 nan 0.000 0.502