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 3ci9_1_B DATA FIRST_RESID 9 DATA SEQUENCE VQDLTSVVQT LLQQMQDKFQ TISDQIIGRI DDMSSRIDDL EKNIA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.095 176.094 0.001 0.000 1.182 9 V CA 0.000 62.301 62.300 0.001 0.000 1.235 9 V CB 0.000 31.824 31.823 0.001 0.000 1.184 10 Q N 0.856 120.656 119.800 0.002 0.000 2.187 10 Q HA -0.165 4.175 4.340 -0.000 0.000 0.199 10 Q C 1.192 177.193 176.000 0.002 0.000 0.957 10 Q CA 2.270 58.074 55.803 0.002 0.000 0.857 10 Q CB -0.348 28.391 28.738 0.002 0.000 0.929 10 Q HN 0.751 nan 8.270 nan 0.000 0.453 11 D N 1.670 122.071 120.400 0.002 0.000 2.265 11 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 11 D C 1.894 178.196 176.300 0.002 0.000 0.977 11 D CA 0.854 54.856 54.000 0.002 0.000 0.871 11 D CB -0.054 40.747 40.800 0.002 0.000 0.925 11 D HN 0.191 nan 8.370 nan 0.000 0.485 12 L N 0.267 121.491 121.223 0.002 0.000 1.976 12 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 12 L C 2.438 179.309 176.870 0.002 0.000 1.071 12 L CA 1.518 56.359 54.840 0.002 0.000 0.746 12 L CB -0.451 41.609 42.059 0.001 0.000 0.890 12 L HN 0.132 nan 8.230 nan 0.000 0.432 13 T N -1.572 112.983 114.554 0.002 0.000 2.849 13 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 13 T C 1.867 176.569 174.700 0.004 0.000 1.066 13 T CA 1.830 63.931 62.100 0.003 0.000 1.130 13 T CB 0.020 68.890 68.868 0.003 0.000 0.864 13 T HN 0.383 nan 8.240 nan 0.000 0.481 14 S N 0.106 115.808 115.700 0.004 0.000 2.388 14 S HA 0.050 4.520 4.470 -0.000 0.000 0.223 14 S C 2.040 176.643 174.600 0.005 0.000 1.034 14 S CA 0.677 58.879 58.200 0.004 0.000 0.963 14 S CB -0.121 63.081 63.200 0.004 0.000 0.827 14 S HN 0.388 nan 8.310 nan 0.000 0.481 15 V N 1.793 121.709 119.914 0.004 0.000 2.867 15 V HA -0.077 4.043 4.120 -0.000 0.000 0.260 15 V C 2.000 178.097 176.094 0.004 0.000 1.099 15 V CA 1.127 63.429 62.300 0.004 0.000 1.122 15 V CB -0.646 31.179 31.823 0.003 0.000 0.708 15 V HN 0.319 nan 8.190 nan 0.000 0.490 16 V N -0.987 118.930 119.914 0.004 0.000 2.500 16 V HA -0.164 3.956 4.120 -0.000 0.000 0.243 16 V C 2.268 178.365 176.094 0.006 0.000 1.039 16 V CA 1.480 63.783 62.300 0.004 0.000 1.053 16 V CB -0.348 31.477 31.823 0.003 0.000 0.695 16 V HN 0.478 nan 8.190 nan 0.000 0.463 17 Q N -0.064 119.740 119.800 0.006 0.000 2.135 17 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 17 Q C 2.195 178.201 176.000 0.010 0.000 0.981 17 Q CA 2.236 58.044 55.803 0.008 0.000 0.856 17 Q CB -0.044 28.698 28.738 0.007 0.000 0.902 17 Q HN 0.686 nan 8.270 nan 0.000 0.425 18 T N 0.782 115.342 114.554 0.009 0.000 2.735 18 T HA -0.048 4.302 4.350 -0.000 0.000 0.256 18 T C 1.813 176.520 174.700 0.012 0.000 1.042 18 T CA 0.836 62.942 62.100 0.010 0.000 1.147 18 T CB -0.302 68.571 68.868 0.008 0.000 0.865 18 T HN 0.217 nan 8.240 nan 0.000 0.421 19 L N 0.656 121.885 121.223 0.010 0.000 2.089 19 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 19 L C 2.449 179.327 176.870 0.013 0.000 1.079 19 L CA 1.292 56.138 54.840 0.010 0.000 0.758 19 L CB -0.614 41.449 42.059 0.006 0.000 0.891 19 L HN 0.272 nan 8.230 nan 0.000 0.433 20 L N -1.392 119.839 121.223 0.013 0.000 2.131 20 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 20 L C 2.449 179.335 176.870 0.027 0.000 1.087 20 L CA 0.835 55.684 54.840 0.016 0.000 0.767 20 L CB -0.305 41.761 42.059 0.012 0.000 0.917 20 L HN 0.281 nan 8.230 nan 0.000 0.441 21 Q N -0.427 119.388 119.800 0.025 0.000 2.436 21 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 21 Q C 2.006 178.027 176.000 0.035 0.000 0.965 21 Q CA 0.869 56.691 55.803 0.031 0.000 0.910 21 Q CB 0.256 29.007 28.738 0.023 0.000 0.980 21 Q HN 0.584 nan 8.270 nan 0.000 0.491 22 Q N -0.470 119.348 119.800 0.031 0.000 2.165 22 Q HA -0.019 4.321 4.340 -0.000 0.000 0.197 22 Q C 1.918 177.945 176.000 0.044 0.000 0.952 22 Q CA 0.630 56.452 55.803 0.031 0.000 0.848 22 Q CB -0.065 28.687 28.738 0.022 0.000 0.931 22 Q HN 0.358 nan 8.270 nan 0.000 0.470 23 M N 0.861 120.487 119.600 0.043 0.000 2.213 23 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 23 M C 2.130 178.490 176.300 0.099 0.000 1.062 23 M CA 1.547 56.878 55.300 0.051 0.000 1.105 23 M CB 0.103 32.719 32.600 0.026 0.000 1.385 23 M HN 0.148 nan 8.290 nan 0.000 0.417 24 Q N -0.404 119.464 119.800 0.113 0.000 2.269 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 24 Q C 1.092 177.203 176.000 0.186 0.000 0.946 24 Q CA 1.088 57.019 55.803 0.212 0.000 0.877 24 Q CB 0.170 29.015 28.738 0.177 0.000 0.963 24 Q HN 0.532 nan 8.270 nan 0.000 0.472 25 D N 0.701 121.158 120.400 0.095 0.000 2.144 25 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 25 D C 1.602 177.928 176.300 0.043 0.000 0.978 25 D CA 0.958 54.984 54.000 0.044 0.000 0.833 25 D CB 0.046 40.863 40.800 0.027 0.000 0.961 25 D HN 0.223 nan 8.370 nan 0.000 0.470 26 K N 0.188 120.634 120.400 0.076 0.000 2.057 26 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 26 K C 2.202 178.876 176.600 0.123 0.000 1.049 26 K CA 0.694 57.027 56.287 0.076 0.000 0.931 26 K CB -0.290 32.255 32.500 0.075 0.000 0.714 26 K HN 0.127 nan 8.250 nan 0.000 0.440 27 F N 1.540 121.490 119.950 -0.000 0.000 2.069 27 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 27 F C 2.321 178.121 175.800 -0.000 0.000 1.113 27 F CA 1.139 59.139 58.000 -0.000 0.000 1.214 27 F CB -0.044 38.956 39.000 -0.000 0.000 0.978 27 F HN 0.098 nan 8.300 nan 0.000 0.474 28 Q N 0.488 120.080 119.800 -0.346 0.000 2.061 28 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 28 Q C 2.222 178.082 176.000 -0.233 0.000 0.984 28 Q CA 2.308 57.847 55.803 -0.440 0.000 0.846 28 Q CB -1.241 27.353 28.738 -0.239 0.000 0.902 28 Q HN 0.447 nan 8.270 nan 0.000 0.421 29 T N 1.878 116.367 114.554 -0.109 0.000 2.624 29 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 29 T C 2.019 176.688 174.700 -0.052 0.000 1.041 29 T CA 1.468 63.532 62.100 -0.059 0.000 1.159 29 T CB -0.302 68.555 68.868 -0.019 0.000 0.863 29 T HN 0.232 nan 8.240 nan 0.000 0.434 30 I N 0.811 121.364 120.570 -0.028 0.000 2.252 30 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 30 I C 2.713 178.810 176.117 -0.034 0.000 1.102 30 I CA 0.857 62.154 61.300 -0.004 0.000 1.385 30 I CB -0.406 37.625 38.000 0.052 0.000 1.064 30 I HN 0.200 nan 8.210 nan 0.000 0.414 31 S N 0.636 116.274 115.700 -0.103 0.000 2.344 31 S HA -0.203 4.267 4.470 -0.000 0.000 0.217 31 S C 1.653 176.187 174.600 -0.109 0.000 1.033 31 S CA 1.449 59.567 58.200 -0.136 0.000 1.017 31 S CB -0.415 62.573 63.200 -0.353 0.000 0.941 31 S HN 0.425 nan 8.310 nan 0.000 0.430 32 D N 0.936 121.256 120.400 -0.134 0.000 2.190 32 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 32 D C 2.017 178.284 176.300 -0.056 0.000 0.992 32 D CA 0.970 54.915 54.000 -0.091 0.000 0.854 32 D CB -0.286 40.461 40.800 -0.090 0.000 0.936 32 D HN 0.482 nan 8.370 nan 0.000 0.462 33 Q N 0.073 119.844 119.800 -0.048 0.000 2.079 33 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 33 Q C 2.436 178.423 176.000 -0.021 0.000 0.974 33 Q CA 0.706 56.492 55.803 -0.028 0.000 0.840 33 Q CB 0.077 28.803 28.738 -0.020 0.000 0.898 33 Q HN 0.298 nan 8.270 nan 0.000 0.430 34 I N 0.400 120.958 120.570 -0.021 0.000 2.163 34 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 34 I C 2.201 178.311 176.117 -0.013 0.000 1.081 34 I CA 0.934 62.228 61.300 -0.010 0.000 1.353 34 I CB -0.197 37.802 38.000 -0.001 0.000 1.054 34 I HN 0.251 nan 8.210 nan 0.000 0.407 35 I N 0.793 121.350 120.570 -0.022 0.000 2.335 35 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 35 I C 2.614 178.720 176.117 -0.018 0.000 1.129 35 I CA 1.550 62.838 61.300 -0.020 0.000 1.402 35 I CB -0.930 37.051 38.000 -0.031 0.000 1.069 35 I HN 0.297 nan 8.210 nan 0.000 0.424 36 G N 0.761 109.549 108.800 -0.020 0.000 2.418 36 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 36 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 36 G C 1.829 176.723 174.900 -0.011 0.000 1.158 36 G CA 0.333 45.424 45.100 -0.016 0.000 0.771 36 G HN 0.301 nan 8.290 nan 0.000 0.545 37 R N -0.122 120.373 120.500 -0.009 0.000 2.075 37 R HA 0.067 4.406 4.340 -0.000 0.000 0.232 37 R C 2.589 178.887 176.300 -0.004 0.000 1.126 37 R CA 1.099 57.195 56.100 -0.006 0.000 0.963 37 R CB -0.393 29.905 30.300 -0.004 0.000 0.858 37 R HN 0.389 nan 8.270 nan 0.000 0.435 38 I N 1.017 121.585 120.570 -0.004 0.000 2.286 38 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 38 I C 1.586 177.701 176.117 -0.003 0.000 1.115 38 I CA 1.170 62.468 61.300 -0.002 0.000 1.392 38 I CB -0.370 37.629 38.000 -0.002 0.000 1.065 38 I HN 0.105 nan 8.210 nan 0.000 0.418 39 D N 0.667 121.063 120.400 -0.006 0.000 2.144 39 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 39 D C 1.743 178.040 176.300 -0.005 0.000 0.984 39 D CA 1.406 55.403 54.000 -0.006 0.000 0.834 39 D CB -0.254 40.541 40.800 -0.008 0.000 0.955 39 D HN 0.328 nan 8.370 nan 0.000 0.465 40 D N -0.119 120.278 120.400 -0.005 0.000 2.194 40 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 40 D C 2.195 178.493 176.300 -0.003 0.000 0.964 40 D CA 0.499 54.496 54.000 -0.004 0.000 0.846 40 D CB 0.044 40.842 40.800 -0.004 0.000 0.962 40 D HN 0.119 nan 8.370 nan 0.000 0.490 41 M N -0.324 119.275 119.600 -0.002 0.000 2.132 41 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 41 M C 2.285 178.584 176.300 -0.001 0.000 1.065 41 M CA 1.004 56.303 55.300 -0.001 0.000 1.122 41 M CB -0.072 32.528 32.600 -0.000 0.000 1.365 41 M HN -0.093 nan 8.290 nan 0.000 0.411 42 S N 0.041 115.740 115.700 -0.001 0.000 2.382 42 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 42 S C 2.015 176.614 174.600 -0.001 0.000 1.027 42 S CA 1.635 59.834 58.200 -0.001 0.000 0.991 42 S CB -0.390 62.809 63.200 -0.001 0.000 0.823 42 S HN 0.490 nan 8.310 nan 0.000 0.469 43 S N 1.459 117.158 115.700 -0.002 0.000 2.359 43 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 43 S C 2.002 176.601 174.600 -0.001 0.000 1.035 43 S CA 1.244 59.443 58.200 -0.002 0.000 1.018 43 S CB -0.183 63.015 63.200 -0.003 0.000 0.876 43 S HN 0.484 nan 8.310 nan 0.000 0.448 44 R N 0.366 120.866 120.500 -0.001 0.000 2.081 44 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 44 R C 2.350 178.650 176.300 -0.001 0.000 1.131 44 R CA 1.743 57.842 56.100 -0.001 0.000 0.960 44 R CB -0.548 29.751 30.300 -0.001 0.000 0.856 44 R HN 0.466 nan 8.270 nan 0.000 0.436 45 I N 1.187 121.756 120.570 -0.000 0.000 2.226 45 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 45 I C 1.592 177.709 176.117 -0.000 0.000 1.100 45 I CA 1.204 62.504 61.300 -0.000 0.000 1.374 45 I CB -0.430 37.570 38.000 0.000 0.000 1.057 45 I HN 0.110 nan 8.210 nan 0.000 0.413 46 D N 1.160 121.560 120.400 -0.000 0.000 2.092 46 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 46 D C 1.785 178.085 176.300 -0.000 0.000 0.994 46 D CA 1.488 55.488 54.000 -0.000 0.000 0.828 46 D CB -0.419 40.380 40.800 -0.001 0.000 0.963 46 D HN 0.302 nan 8.370 nan 0.000 0.450 47 D N 0.047 120.446 120.400 -0.001 0.000 2.144 47 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 47 D C 2.349 178.648 176.300 -0.000 0.000 0.984 47 D CA 0.275 54.275 54.000 -0.001 0.000 0.834 47 D CB -0.327 40.472 40.800 -0.001 0.000 0.955 47 D HN 0.220 nan 8.370 nan 0.000 0.465 48 L N 0.720 121.943 121.223 -0.000 0.000 2.017 48 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 48 L C 2.288 179.158 176.870 -0.000 0.000 1.073 48 L CA 1.263 56.103 54.840 -0.000 0.000 0.745 48 L CB -0.305 41.754 42.059 0.000 0.000 0.894 48 L HN 0.034 nan 8.230 nan 0.000 0.432 49 E N -0.105 120.095 120.200 0.000 0.000 2.106 49 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 49 E C 2.141 178.741 176.600 -0.000 0.000 0.984 49 E CA 0.935 57.335 56.400 0.000 0.000 0.806 49 E CB 0.006 29.706 29.700 0.000 0.000 0.750 49 E HN 0.439 nan 8.360 nan 0.000 0.458 50 K N 0.729 121.129 120.400 -0.000 0.000 2.057 50 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 50 K C 2.028 178.627 176.600 -0.000 0.000 1.050 50 K CA 0.858 57.145 56.287 -0.000 0.000 0.935 50 K CB -0.129 32.371 32.500 -0.000 0.000 0.715 50 K HN 0.113 nan 8.250 nan 0.000 0.439 51 N N 1.325 120.025 118.700 -0.000 0.000 2.058 51 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 51 N C 2.101 177.611 175.510 -0.000 0.000 1.037 51 N CA 1.548 54.598 53.050 -0.000 0.000 0.848 51 N CB -0.079 38.408 38.487 -0.000 0.000 1.021 51 N HN 0.195 nan 8.380 nan 0.000 0.422 52 I N -0.319 120.251 120.570 0.000 0.000 2.264 52 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 52 I C 1.326 177.443 176.117 0.000 0.000 1.111 52 I CA 0.471 61.771 61.300 0.000 0.000 1.382 52 I CB -0.596 37.404 38.000 0.000 0.000 1.060 52 I HN -0.086 nan 8.210 nan 0.000 0.418 53 A N 0.000 122.820 122.820 0.000 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 53 A CA 0.000 52.037 52.037 0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 0.000 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486