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_A DATA FIRST_RESID 6 DATA SEQUENCE PKTVQDLTSV VQTLLQQMQD KFQTISDQII GRIDDMSSRI DDLE 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.299 177.300 -0.001 0.000 1.155 6 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 6 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 7 K N 0.317 120.717 120.400 -0.001 0.000 2.182 7 K HA 0.722 5.043 4.320 0.002 0.000 0.262 7 K C -0.148 176.452 176.600 -0.001 0.000 0.957 7 K CA -0.292 55.995 56.287 -0.001 0.000 0.842 7 K CB 2.152 34.651 32.500 -0.001 0.000 1.099 7 K HN -0.006 nan 8.250 nan 0.000 0.438 8 T N 0.275 114.828 114.554 -0.000 0.000 2.841 8 T HA 0.217 4.568 4.350 0.002 0.000 0.276 8 T C 1.295 175.995 174.700 -0.000 0.000 1.003 8 T CA -0.771 61.328 62.100 -0.000 0.000 0.995 8 T CB 0.983 69.851 68.868 -0.000 0.000 1.260 8 T HN 0.168 nan 8.240 nan 0.000 0.581 9 V N 1.592 121.506 119.914 0.000 0.000 2.332 9 V HA -0.200 3.921 4.120 0.002 0.000 0.248 9 V C 2.780 178.874 176.094 0.000 0.000 1.055 9 V CA 2.187 64.487 62.300 0.000 0.000 1.038 9 V CB -1.099 30.725 31.823 0.001 0.000 0.651 9 V HN 0.814 nan 8.190 nan 0.000 0.450 10 Q N 0.107 119.907 119.800 0.000 0.000 2.012 10 Q HA -0.345 3.996 4.340 0.002 0.000 0.211 10 Q C 2.090 178.090 176.000 -0.000 0.000 1.009 10 Q CA 2.493 58.296 55.803 -0.000 0.000 0.866 10 Q CB -0.486 28.252 28.738 -0.000 0.000 0.945 10 Q HN 0.647 nan 8.270 nan 0.000 0.414 11 D N 0.156 120.556 120.400 -0.001 0.000 2.170 11 D HA -0.214 4.427 4.640 0.002 0.000 0.193 11 D C 1.653 177.952 176.300 -0.001 0.000 1.004 11 D CA 1.138 55.138 54.000 -0.001 0.000 0.860 11 D CB -0.199 40.600 40.800 -0.001 0.000 0.931 11 D HN 0.097 nan 8.370 nan 0.000 0.448 12 L N 0.223 121.446 121.223 -0.000 0.000 2.083 12 L HA -0.106 4.235 4.340 0.002 0.000 0.209 12 L C 2.095 178.965 176.870 0.000 0.000 1.083 12 L CA 2.028 56.868 54.840 -0.000 0.000 0.752 12 L CB -0.929 41.131 42.059 0.000 0.000 0.899 12 L HN 0.202 nan 8.230 nan 0.000 0.433 13 T N -5.184 109.370 114.554 0.000 0.000 3.129 13 T HA 0.084 4.435 4.350 0.002 0.000 0.251 13 T C 1.525 176.225 174.700 -0.000 0.000 1.117 13 T CA 0.754 62.854 62.100 0.001 0.000 1.034 13 T CB -0.258 68.610 68.868 0.001 0.000 0.968 13 T HN 0.290 nan 8.240 nan 0.000 0.526 14 S N 0.514 116.213 115.700 -0.001 0.000 2.503 14 S HA 0.185 4.656 4.470 0.002 0.000 0.217 14 S C 1.898 176.496 174.600 -0.004 0.000 0.999 14 S CA -0.045 58.154 58.200 -0.002 0.000 0.914 14 S CB 0.086 63.285 63.200 -0.003 0.000 0.782 14 S HN 0.361 nan 8.310 nan 0.000 0.520 15 V N 1.362 121.274 119.914 -0.003 0.000 2.488 15 V HA -0.038 4.083 4.120 0.002 0.000 0.246 15 V C 2.132 178.224 176.094 -0.004 0.000 1.046 15 V CA 1.213 63.511 62.300 -0.004 0.000 1.053 15 V CB -0.378 31.443 31.823 -0.003 0.000 0.679 15 V HN 0.350 nan 8.190 nan 0.000 0.458 16 V N -0.361 119.553 119.914 -0.002 0.000 2.871 16 V HA -0.191 3.930 4.120 0.002 0.000 0.256 16 V C 2.221 178.315 176.094 0.000 0.000 1.082 16 V CA 1.726 64.026 62.300 0.000 0.000 1.105 16 V CB -0.342 31.482 31.823 0.003 0.000 0.713 16 V HN 0.581 nan 8.190 nan 0.000 0.473 17 Q N -0.327 119.472 119.800 -0.001 0.000 2.212 17 Q HA -0.131 4.210 4.340 0.002 0.000 0.199 17 Q C 2.228 178.224 176.000 -0.006 0.000 0.950 17 Q CA 1.636 57.438 55.803 -0.002 0.000 0.863 17 Q CB 0.060 28.797 28.738 -0.001 0.000 0.944 17 Q HN 0.576 nan 8.270 nan 0.000 0.465 18 T N 1.210 115.759 114.554 -0.009 0.000 2.770 18 T HA -0.057 4.294 4.350 0.002 0.000 0.263 18 T C 1.771 176.459 174.700 -0.020 0.000 1.039 18 T CA 0.939 63.030 62.100 -0.014 0.000 1.142 18 T CB -0.152 68.708 68.868 -0.014 0.000 0.868 18 T HN 0.218 nan 8.240 nan 0.000 0.435 19 L N 0.766 121.979 121.223 -0.016 0.000 1.990 19 L HA -0.113 4.228 4.340 0.002 0.000 0.213 19 L C 2.555 179.411 176.870 -0.024 0.000 1.072 19 L CA 1.120 55.948 54.840 -0.020 0.000 0.755 19 L CB -0.645 41.408 42.059 -0.010 0.000 0.889 19 L HN 0.251 nan 8.230 nan 0.000 0.432 20 L N -0.149 121.068 121.223 -0.010 0.000 2.083 20 L HA -0.220 4.121 4.340 0.002 0.000 0.209 20 L C 2.659 179.520 176.870 -0.015 0.000 1.083 20 L CA 1.663 56.502 54.840 -0.002 0.000 0.752 20 L CB -1.162 40.904 42.059 0.012 0.000 0.899 20 L HN 0.555 nan 8.230 nan 0.000 0.433 21 Q N 0.568 120.356 119.800 -0.020 0.000 1.993 21 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 21 Q C 1.902 177.869 176.000 -0.055 0.000 0.984 21 Q CA 1.762 57.549 55.803 -0.026 0.000 0.837 21 Q CB -0.226 28.499 28.738 -0.021 0.000 0.902 21 Q HN 0.553 nan 8.270 nan 0.000 0.423 22 Q N -0.640 119.122 119.800 -0.065 0.000 2.297 22 Q HA -0.122 4.219 4.340 0.002 0.000 0.208 22 Q C 2.028 177.926 176.000 -0.170 0.000 0.981 22 Q CA 1.082 56.828 55.803 -0.096 0.000 0.876 22 Q CB -0.055 28.636 28.738 -0.079 0.000 0.921 22 Q HN 0.444 nan 8.270 nan 0.000 0.446 23 M N -0.256 119.239 119.600 -0.174 0.000 2.435 23 M HA -0.091 4.390 4.480 0.002 0.000 0.265 23 M C 1.945 178.012 176.300 -0.387 0.000 1.104 23 M CA 1.023 56.130 55.300 -0.322 0.000 1.140 23 M CB -0.021 32.494 32.600 -0.142 0.000 1.372 23 M HN 0.259 nan 8.290 nan 0.000 0.456 24 Q N 0.187 119.909 119.800 -0.130 0.000 2.137 24 Q HA -0.160 4.181 4.340 0.002 0.000 0.198 24 Q C 1.142 177.105 176.000 -0.062 0.000 0.960 24 Q CA 1.230 57.026 55.803 -0.013 0.000 0.847 24 Q CB 0.295 29.048 28.738 0.026 0.000 0.915 24 Q HN 0.339 nan 8.270 nan 0.000 0.448 25 D N 0.631 120.969 120.400 -0.102 0.000 2.123 25 D HA -0.196 4.445 4.640 0.002 0.000 0.196 25 D C 1.683 177.910 176.300 -0.122 0.000 0.992 25 D CA 1.423 55.372 54.000 -0.085 0.000 0.833 25 D CB -0.086 40.666 40.800 -0.081 0.000 0.954 25 D HN 0.152 nan 8.370 nan 0.000 0.455 26 K N -0.042 120.201 120.400 -0.262 0.000 2.097 26 K HA -0.095 4.226 4.320 0.002 0.000 0.206 26 K C 1.939 178.421 176.600 -0.197 0.000 1.049 26 K CA 1.159 57.257 56.287 -0.314 0.000 0.933 26 K CB -0.394 31.774 32.500 -0.553 0.000 0.717 26 K HN 0.190 nan 8.250 nan 0.000 0.442 27 F N -0.183 119.767 119.950 -0.000 0.000 2.335 27 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 27 F C 2.468 178.268 175.800 -0.000 0.000 1.091 27 F CA 0.118 58.118 58.000 -0.000 0.000 1.399 27 F CB -0.083 38.917 39.000 -0.000 0.000 1.067 27 F HN 0.132 nan 8.300 nan 0.000 0.520 28 Q N 0.783 120.671 119.800 0.147 0.000 2.230 28 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 28 Q C 1.835 177.870 176.000 0.060 0.000 0.963 28 Q CA 1.920 57.775 55.803 0.087 0.000 0.866 28 Q CB -0.605 28.164 28.738 0.052 0.000 0.931 28 Q HN 0.208 nan 8.270 nan 0.000 0.452 29 T N 0.573 115.154 114.554 0.044 0.000 2.708 29 T HA -0.070 4.281 4.350 0.002 0.000 0.266 29 T C 1.680 176.407 174.700 0.045 0.000 1.037 29 T CA 1.473 63.590 62.100 0.028 0.000 1.146 29 T CB -0.212 68.658 68.868 0.003 0.000 0.865 29 T HN 0.286 nan 8.240 nan 0.000 0.435 30 I N 1.084 121.701 120.570 0.078 0.000 2.286 30 I HA -0.151 4.020 4.170 0.002 0.000 0.248 30 I C 2.628 178.783 176.117 0.062 0.000 1.115 30 I CA 0.885 62.233 61.300 0.081 0.000 1.392 30 I CB -0.356 37.722 38.000 0.130 0.000 1.065 30 I HN 0.182 nan 8.210 nan 0.000 0.418 31 S N 0.385 116.126 115.700 0.068 0.000 2.383 31 S HA -0.165 4.306 4.470 0.002 0.000 0.227 31 S C 1.531 176.150 174.600 0.032 0.000 1.026 31 S CA 1.240 59.468 58.200 0.046 0.000 0.981 31 S CB -0.255 62.974 63.200 0.048 0.000 0.818 31 S HN 0.425 nan 8.310 nan 0.000 0.472 32 D N 1.676 122.095 120.400 0.032 0.000 2.117 32 D HA -0.087 4.554 4.640 0.002 0.000 0.197 32 D C 2.173 178.484 176.300 0.019 0.000 0.987 32 D CA 1.008 55.022 54.000 0.022 0.000 0.829 32 D CB -0.351 40.460 40.800 0.020 0.000 0.961 32 D HN 0.497 nan 8.370 nan 0.000 0.460 33 Q N -0.055 119.758 119.800 0.021 0.000 2.167 33 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 33 Q C 2.370 178.380 176.000 0.016 0.000 0.970 33 Q CA 0.638 56.452 55.803 0.018 0.000 0.855 33 Q CB 0.114 28.864 28.738 0.020 0.000 0.911 33 Q HN 0.361 nan 8.270 nan 0.000 0.438 34 I N 0.523 121.104 120.570 0.018 0.000 2.202 34 I HA -0.254 3.917 4.170 0.002 0.000 0.242 34 I C 2.162 178.285 176.117 0.011 0.000 1.091 34 I CA 1.103 62.411 61.300 0.014 0.000 1.368 34 I CB -0.197 37.812 38.000 0.015 0.000 1.058 34 I HN 0.191 nan 8.210 nan 0.000 0.410 35 I N 0.794 121.371 120.570 0.012 0.000 2.361 35 I HA -0.209 3.962 4.170 0.002 0.000 0.251 35 I C 2.639 178.761 176.117 0.008 0.000 1.133 35 I CA 1.474 62.780 61.300 0.010 0.000 1.413 35 I CB -0.802 37.205 38.000 0.011 0.000 1.073 35 I HN 0.256 nan 8.210 nan 0.000 0.424 36 G N 0.775 109.581 108.800 0.009 0.000 2.421 36 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 36 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 36 G C 1.806 176.710 174.900 0.007 0.000 1.171 36 G CA 0.430 45.535 45.100 0.008 0.000 0.775 36 G HN 0.292 nan 8.290 nan 0.000 0.543 37 R N -0.121 120.383 120.500 0.007 0.000 2.096 37 R HA 0.048 4.389 4.340 0.002 0.000 0.235 37 R C 2.572 178.875 176.300 0.005 0.000 1.127 37 R CA 1.094 57.198 56.100 0.006 0.000 0.968 37 R CB -0.384 29.920 30.300 0.006 0.000 0.861 37 R HN 0.390 nan 8.270 nan 0.000 0.440 38 I N 0.877 121.450 120.570 0.005 0.000 2.315 38 I HA -0.251 3.920 4.170 0.002 0.000 0.248 38 I C 1.602 177.722 176.117 0.004 0.000 1.117 38 I CA 1.128 62.430 61.300 0.004 0.000 1.404 38 I CB -0.346 37.656 38.000 0.004 0.000 1.071 38 I HN 0.126 nan 8.210 nan 0.000 0.419 39 D N 1.070 121.472 120.400 0.004 0.000 2.117 39 D HA -0.176 4.465 4.640 0.002 0.000 0.197 39 D C 1.708 178.010 176.300 0.003 0.000 0.987 39 D CA 1.329 55.331 54.000 0.004 0.000 0.829 39 D CB -0.266 40.537 40.800 0.004 0.000 0.961 39 D HN 0.345 nan 8.370 nan 0.000 0.460 40 D N 0.244 120.646 120.400 0.003 0.000 2.117 40 D HA -0.093 4.548 4.640 0.002 0.000 0.198 40 D C 2.183 178.485 176.300 0.003 0.000 0.982 40 D CA 0.530 54.532 54.000 0.003 0.000 0.828 40 D CB -0.262 40.540 40.800 0.003 0.000 0.967 40 D HN 0.243 nan 8.370 nan 0.000 0.464 41 M N 0.283 119.885 119.600 0.003 0.000 2.213 41 M HA -0.126 4.355 4.480 0.002 0.000 0.263 41 M C 2.242 178.543 176.300 0.002 0.000 1.062 41 M CA 0.789 56.090 55.300 0.002 0.000 1.105 41 M CB -0.028 32.573 32.600 0.002 0.000 1.385 41 M HN -0.114 nan 8.290 nan 0.000 0.417 42 S N -0.890 114.812 115.700 0.002 0.000 2.453 42 S HA -0.082 4.389 4.470 0.002 0.000 0.231 42 S C 1.947 176.548 174.600 0.002 0.000 1.005 42 S CA 1.385 59.586 58.200 0.002 0.000 0.949 42 S CB -0.049 63.152 63.200 0.002 0.000 0.774 42 S HN 0.460 nan 8.310 nan 0.000 0.510 43 S N 0.678 116.379 115.700 0.002 0.000 2.377 43 S HA 0.092 4.563 4.470 0.002 0.000 0.223 43 S C 1.987 176.588 174.600 0.001 0.000 1.030 43 S CA 0.582 58.783 58.200 0.002 0.000 0.970 43 S CB -0.189 63.012 63.200 0.002 0.000 0.830 43 S HN 0.541 nan 8.310 nan 0.000 0.473 44 R N 0.577 121.078 120.500 0.001 0.000 2.073 44 R HA 0.038 4.379 4.340 0.002 0.000 0.234 44 R C 2.239 178.539 176.300 0.001 0.000 1.134 44 R CA 1.855 57.956 56.100 0.001 0.000 0.952 44 R CB -0.485 29.816 30.300 0.001 0.000 0.850 44 R HN 0.449 nan 8.270 nan 0.000 0.433 45 I N 0.849 121.420 120.570 0.001 0.000 2.286 45 I HA -0.274 3.897 4.170 0.002 0.000 0.248 45 I C 1.524 177.642 176.117 0.001 0.000 1.115 45 I CA 1.141 62.441 61.300 0.001 0.000 1.392 45 I CB -0.354 37.647 38.000 0.001 0.000 1.065 45 I HN 0.144 nan 8.210 nan 0.000 0.418 46 D N 1.130 121.530 120.400 0.001 0.000 2.084 46 D HA -0.168 4.473 4.640 0.002 0.000 0.194 46 D C 1.421 177.721 176.300 0.001 0.000 0.990 46 D CA 1.297 55.297 54.000 0.001 0.000 0.826 46 D CB -0.364 40.436 40.800 0.001 0.000 0.971 46 D HN 0.266 nan 8.370 nan 0.000 0.453 47 D N -0.282 120.119 120.400 0.001 0.000 2.358 47 D HA 0.007 4.648 4.640 0.002 0.000 0.241 47 D C 1.587 177.888 176.300 0.001 0.000 1.094 47 D CA 0.137 54.137 54.000 0.001 0.000 0.907 47 D CB 0.226 41.026 40.800 0.001 0.000 0.893 47 D HN 0.289 nan 8.370 nan 0.000 0.528 48 L N -0.295 120.928 121.223 0.001 0.000 2.653 48 L HA 0.156 4.497 4.340 0.002 0.000 0.230 48 L C 0.963 177.833 176.870 0.001 0.000 1.055 48 L CA 0.110 54.950 54.840 0.001 0.000 0.880 48 L CB 0.736 42.796 42.059 0.001 0.000 1.195 48 L HN -0.147 nan 8.230 nan 0.000 0.492 49 E N 0.000 120.200 120.200 0.001 0.000 0.000 49 E HA 0.000 4.351 4.350 0.002 0.000 0.000 49 E CA 0.000 56.400 56.400 0.001 0.000 0.000 49 E CB 0.000 29.700 29.700 0.001 0.000 0.000 49 E HN 0.000 nan 8.360 nan 0.000 0.000