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 2q3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.508 121.108 119.600 -0.000 0.000 2.117 2 M HA 0.007 4.488 4.480 0.001 0.000 0.262 2 M C 1.893 178.193 176.300 -0.000 0.000 1.065 2 M CA 1.808 57.108 55.300 -0.000 0.000 1.114 2 M CB -0.150 32.450 32.600 -0.000 0.000 1.361 2 M HN 0.087 nan 8.290 nan 0.000 0.408 3 K N -0.402 119.998 120.400 -0.000 0.000 2.097 3 K HA -0.181 4.140 4.320 0.001 0.000 0.206 3 K C 1.730 178.330 176.600 -0.000 0.000 1.049 3 K CA 1.403 57.690 56.287 -0.000 0.000 0.933 3 K CB -0.190 32.310 32.500 -0.000 0.000 0.717 3 K HN 0.408 nan 8.250 nan 0.000 0.442 4 Q N 0.632 120.432 119.800 -0.000 0.000 2.084 4 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 4 Q C 2.375 178.374 176.000 -0.000 0.000 0.978 4 Q CA 1.158 56.961 55.803 -0.000 0.000 0.844 4 Q CB -0.327 28.411 28.738 -0.000 0.000 0.898 4 Q HN 0.417 nan 8.270 nan 0.000 0.426 5 I N 0.893 121.463 120.570 -0.000 0.000 2.179 5 I HA -0.274 3.897 4.170 0.001 0.000 0.242 5 I C 2.147 178.264 176.117 -0.000 0.000 1.088 5 I CA 1.227 62.527 61.300 -0.000 0.000 1.357 5 I CB -0.185 37.815 38.000 0.000 0.000 1.051 5 I HN 0.237 nan 8.210 nan 0.000 0.409 6 E N 0.649 120.849 120.200 -0.000 0.000 2.077 6 E HA -0.234 4.117 4.350 0.001 0.000 0.193 6 E C 1.726 178.326 176.600 -0.000 0.000 0.989 6 E CA 1.429 57.829 56.400 -0.000 0.000 0.800 6 E CB -0.069 29.631 29.700 -0.000 0.000 0.746 6 E HN 0.441 nan 8.360 nan 0.000 0.452 7 D N 0.396 120.796 120.400 -0.000 0.000 2.144 7 D HA -0.149 4.491 4.640 0.001 0.000 0.199 7 D C 1.830 178.130 176.300 -0.000 0.000 0.984 7 D CA 0.997 54.997 54.000 -0.000 0.000 0.834 7 D CB -0.078 40.722 40.800 -0.000 0.000 0.955 7 D HN -0.062 nan 8.370 nan 0.000 0.465 8 K N 0.972 121.372 120.400 -0.000 0.000 2.097 8 K HA 0.015 4.336 4.320 0.001 0.000 0.205 8 K C 1.994 178.594 176.600 -0.000 0.000 1.050 8 K CA 0.657 56.944 56.287 -0.000 0.000 0.938 8 K CB -0.521 31.979 32.500 -0.000 0.000 0.718 8 K HN 0.131 nan 8.250 nan 0.000 0.442 9 I N 0.731 121.301 120.570 -0.000 0.000 2.226 9 I HA -0.257 3.914 4.170 0.001 0.000 0.245 9 I C 2.036 178.153 176.117 -0.000 0.000 1.100 9 I CA 1.465 62.765 61.300 -0.000 0.000 1.374 9 I CB -0.230 37.770 38.000 -0.000 0.000 1.057 9 I HN 0.302 nan 8.210 nan 0.000 0.413 10 E N 0.549 120.748 120.200 -0.000 0.000 2.106 10 E HA -0.234 4.117 4.350 0.001 0.000 0.192 10 E C 2.040 178.640 176.600 -0.000 0.000 0.984 10 E CA 1.104 57.504 56.400 -0.000 0.000 0.806 10 E CB -0.025 29.675 29.700 -0.000 0.000 0.750 10 E HN 0.524 nan 8.360 nan 0.000 0.458 11 E N 0.559 120.759 120.200 -0.000 0.000 2.106 11 E HA -0.158 4.193 4.350 0.001 0.000 0.192 11 E C 2.056 178.655 176.600 -0.000 0.000 0.984 11 E CA 0.751 57.151 56.400 -0.000 0.000 0.806 11 E CB -0.015 29.685 29.700 -0.000 0.000 0.750 11 E HN 0.257 nan 8.360 nan 0.000 0.458 12 I N 1.137 121.707 120.570 -0.000 0.000 2.252 12 I HA -0.259 3.911 4.170 0.001 0.000 0.245 12 I C 2.139 178.255 176.117 -0.000 0.000 1.102 12 I CA 1.198 62.498 61.300 -0.000 0.000 1.385 12 I CB -0.165 37.835 38.000 0.000 0.000 1.064 12 I HN 0.110 nan 8.210 nan 0.000 0.414 13 E N 0.129 120.329 120.200 -0.000 0.000 2.058 13 E HA -0.247 4.104 4.350 0.001 0.000 0.194 13 E C 2.262 178.861 176.600 -0.000 0.000 0.997 13 E CA 1.675 58.075 56.400 -0.000 0.000 0.801 13 E CB -0.169 29.530 29.700 -0.000 0.000 0.746 13 E HN 0.338 nan 8.360 nan 0.000 0.450 14 S N 0.693 116.393 115.700 -0.000 0.000 2.359 14 S HA -0.215 4.256 4.470 0.001 0.000 0.224 14 S C 1.805 176.405 174.600 -0.001 0.000 1.035 14 S CA 1.472 59.672 58.200 -0.001 0.000 1.018 14 S CB -0.038 63.161 63.200 -0.001 0.000 0.876 14 S HN 0.108 nan 8.310 nan 0.000 0.448 15 K N 0.411 120.811 120.400 -0.000 0.000 2.097 15 K HA -0.105 4.216 4.320 0.001 0.000 0.205 15 K C 2.527 179.127 176.600 -0.000 0.000 1.050 15 K CA 1.393 57.679 56.287 -0.000 0.000 0.938 15 K CB -0.244 32.256 32.500 -0.000 0.000 0.718 15 K HN 0.519 nan 8.250 nan 0.000 0.442 16 Q N 1.247 121.047 119.800 -0.000 0.000 2.124 16 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 16 Q C 1.969 177.969 176.000 -0.000 0.000 0.977 16 Q CA 1.585 57.388 55.803 0.000 0.000 0.850 16 Q CB 0.105 28.843 28.738 0.000 0.000 0.901 16 Q HN -0.028 nan 8.270 nan 0.000 0.429 17 K N 0.697 121.096 120.400 -0.000 0.000 2.097 17 K HA -0.105 4.216 4.320 0.001 0.000 0.205 17 K C 1.691 178.291 176.600 -0.001 0.000 1.050 17 K CA 1.507 57.794 56.287 -0.001 0.000 0.938 17 K CB 0.078 32.577 32.500 -0.001 0.000 0.718 17 K HN 0.085 nan 8.250 nan 0.000 0.442 18 K N -0.054 120.346 120.400 -0.001 0.000 2.097 18 K HA -0.022 4.299 4.320 0.001 0.000 0.205 18 K C 2.074 178.673 176.600 -0.001 0.000 1.050 18 K CA 1.444 57.731 56.287 -0.001 0.000 0.938 18 K CB -0.152 32.348 32.500 -0.001 0.000 0.718 18 K HN 0.146 nan 8.250 nan 0.000 0.442 19 I N 1.233 121.803 120.570 -0.000 0.000 2.226 19 I HA -0.285 3.886 4.170 0.001 0.000 0.245 19 I C 1.985 178.102 176.117 0.000 0.000 1.100 19 I CA 1.441 62.741 61.300 0.000 0.000 1.374 19 I CB -0.175 37.825 38.000 0.001 0.000 1.057 19 I HN 0.215 nan 8.210 nan 0.000 0.413 20 E N 0.688 120.888 120.200 0.000 0.000 2.110 20 E HA -0.221 4.130 4.350 0.001 0.000 0.193 20 E C 1.831 178.431 176.600 -0.001 0.000 0.988 20 E CA 1.440 57.840 56.400 -0.000 0.000 0.804 20 E CB -0.225 29.475 29.700 -0.000 0.000 0.745 20 E HN 0.572 nan 8.360 nan 0.000 0.458 21 N N 0.406 119.106 118.700 -0.001 0.000 2.188 21 N HA -0.183 4.558 4.740 0.001 0.000 0.184 21 N C 1.873 177.382 175.510 -0.002 0.000 1.018 21 N CA 0.729 53.778 53.050 -0.002 0.000 0.858 21 N CB 0.016 38.502 38.487 -0.002 0.000 0.989 21 N HN 0.149 nan 8.380 nan 0.000 0.426 22 E N 1.230 121.430 120.200 -0.001 0.000 2.051 22 E HA -0.141 4.210 4.350 0.001 0.000 0.192 22 E C 1.892 178.492 176.600 0.000 0.000 0.991 22 E CA 0.866 57.266 56.400 -0.000 0.000 0.799 22 E CB 0.041 29.742 29.700 0.000 0.000 0.748 22 E HN 0.296 nan 8.360 nan 0.000 0.449 23 I N 0.811 121.382 120.570 0.001 0.000 2.208 23 I HA -0.296 3.875 4.170 0.001 0.000 0.245 23 I C 2.486 178.604 176.117 0.001 0.000 1.097 23 I CA 1.075 62.376 61.300 0.002 0.000 1.363 23 I CB -0.303 37.699 38.000 0.002 0.000 1.051 23 I HN 0.211 nan 8.210 nan 0.000 0.413 24 A N 0.660 123.480 122.820 0.000 0.000 1.933 24 A HA -0.187 4.134 4.320 0.001 0.000 0.218 24 A C 2.390 179.973 177.584 -0.002 0.000 1.175 24 A CA 1.361 53.397 52.037 -0.001 0.000 0.628 24 A CB -0.501 18.497 19.000 -0.002 0.000 0.814 24 A HN 0.317 nan 8.150 nan 0.000 0.444 25 R N -0.716 119.783 120.500 -0.002 0.000 2.092 25 R HA 0.005 4.346 4.340 0.001 0.000 0.231 25 R C 1.961 178.261 176.300 -0.001 0.000 1.119 25 R CA 1.415 57.513 56.100 -0.003 0.000 0.970 25 R CB -0.438 29.860 30.300 -0.003 0.000 0.864 25 R HN 0.558 nan 8.270 nan 0.000 0.440 26 I N 1.013 121.584 120.570 0.002 0.000 2.226 26 I HA -0.285 3.886 4.170 0.001 0.000 0.245 26 I C 2.085 178.206 176.117 0.007 0.000 1.100 26 I CA 1.460 62.763 61.300 0.005 0.000 1.374 26 I CB -0.120 37.883 38.000 0.005 0.000 1.057 26 I HN 0.110 nan 8.210 nan 0.000 0.413 27 K N 0.649 121.052 120.400 0.005 0.000 2.097 27 K HA -0.177 4.144 4.320 0.001 0.000 0.206 27 K C 2.106 178.711 176.600 0.007 0.000 1.049 27 K CA 1.234 57.525 56.287 0.008 0.000 0.933 27 K CB -0.056 32.447 32.500 0.006 0.000 0.717 27 K HN 0.231 nan 8.250 nan 0.000 0.442 28 K N 0.502 120.903 120.400 0.001 0.000 2.057 28 K HA -0.135 4.186 4.320 0.001 0.000 0.207 28 K C 2.035 178.635 176.600 -0.001 0.000 1.049 28 K CA 0.924 57.208 56.287 -0.005 0.000 0.931 28 K CB -0.110 32.383 32.500 -0.013 0.000 0.714 28 K HN 0.015 nan 8.250 nan 0.000 0.440 29 L N 1.127 122.352 121.223 0.004 0.000 2.072 29 L HA -0.091 4.250 4.340 0.001 0.000 0.205 29 L C 1.969 178.853 176.870 0.024 0.000 1.079 29 L CA 1.280 56.127 54.840 0.010 0.000 0.752 29 L CB -0.524 41.541 42.059 0.009 0.000 0.906 29 L HN 0.075 nan 8.230 nan 0.000 0.436 30 L N -0.463 120.774 121.223 0.023 0.000 2.042 30 L HA -0.206 4.135 4.340 0.001 0.000 0.210 30 L C 2.449 179.346 176.870 0.045 0.000 1.076 30 L CA 1.766 56.625 54.840 0.031 0.000 0.749 30 L CB -0.898 41.176 42.059 0.024 0.000 0.893 30 L HN 0.381 nan 8.230 nan 0.000 0.432 31 Q N -0.595 119.229 119.800 0.041 0.000 2.167 31 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 31 Q C 2.369 178.424 176.000 0.093 0.000 0.970 31 Q CA 1.551 57.389 55.803 0.059 0.000 0.855 31 Q CB -0.329 28.431 28.738 0.037 0.000 0.911 31 Q HN 0.543 nan 8.270 nan 0.000 0.438 32 L N 0.607 121.869 121.223 0.066 0.000 2.093 32 L HA -0.175 4.165 4.340 0.001 0.000 0.208 32 L C 2.623 179.601 176.870 0.180 0.000 1.085 32 L CA 1.744 56.641 54.840 0.095 0.000 0.755 32 L CB -0.818 41.260 42.059 0.030 0.000 0.904 32 L HN 0.328 nan 8.230 nan 0.000 0.435 33 T N -3.577 111.048 114.554 0.117 0.000 2.821 33 T HA -0.117 4.234 4.350 0.001 0.000 0.267 33 T C 1.821 176.588 174.700 0.112 0.000 1.046 33 T CA 1.063 63.228 62.100 0.109 0.000 1.139 33 T CB -0.692 68.215 68.868 0.065 0.000 0.871 33 T HN 0.071 nan 8.240 nan 0.000 0.454 34 V N 0.074 120.054 119.914 0.111 0.000 2.295 34 V HA -0.116 4.005 4.120 0.001 0.000 0.246 34 V C 2.215 178.381 176.094 0.119 0.000 1.049 34 V CA 1.899 64.254 62.300 0.091 0.000 1.024 34 V CB -0.925 30.949 31.823 0.085 0.000 0.648 34 V HN 0.729 nan 8.190 nan 0.000 0.447 35 W N 1.193 122.493 121.300 -0.000 0.000 2.358 35 W HA -0.086 4.574 4.660 -0.000 0.000 0.303 35 W C 2.305 178.824 176.519 -0.000 0.000 1.208 35 W CA 1.828 59.173 57.345 -0.000 0.000 1.274 35 W CB -0.615 28.845 29.460 -0.000 0.000 1.138 35 W HN 0.241 nan 8.180 nan 0.000 0.515 36 G N 0.647 109.596 108.800 0.248 0.000 2.418 36 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 36 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 36 G C 1.475 176.313 174.900 -0.103 0.000 1.158 36 G CA 1.411 46.551 45.100 0.068 0.000 0.771 36 G HN 0.352 nan 8.290 nan 0.000 0.545 37 I N 0.270 120.809 120.570 -0.051 0.000 2.252 37 I HA -0.119 4.052 4.170 0.001 0.000 0.245 37 I C 2.688 178.726 176.117 -0.132 0.000 1.102 37 I CA 1.290 62.549 61.300 -0.069 0.000 1.385 37 I CB -0.160 37.823 38.000 -0.029 0.000 1.064 37 I HN 0.126 nan 8.210 nan 0.000 0.414 38 K N 0.439 120.735 120.400 -0.174 0.000 2.057 38 K HA -0.225 4.096 4.320 0.001 0.000 0.207 38 K C 2.271 178.686 176.600 -0.309 0.000 1.049 38 K CA 1.309 57.467 56.287 -0.215 0.000 0.931 38 K CB 0.072 32.441 32.500 -0.218 0.000 0.714 38 K HN 0.235 nan 8.250 nan 0.000 0.440 39 Q N 0.561 120.060 119.800 -0.503 0.000 2.079 39 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 39 Q C 2.263 178.097 176.000 -0.277 0.000 0.974 39 Q CA 1.227 56.714 55.803 -0.526 0.000 0.840 39 Q CB -0.193 28.024 28.738 -0.867 0.000 0.898 39 Q HN 0.386 nan 8.270 nan 0.000 0.430 40 L N 0.526 121.625 121.223 -0.208 0.000 2.017 40 L HA -0.232 4.109 4.340 0.001 0.000 0.208 40 L C 2.744 179.554 176.870 -0.101 0.000 1.073 40 L CA 1.411 56.179 54.840 -0.120 0.000 0.745 40 L CB -0.515 41.495 42.059 -0.081 0.000 0.894 40 L HN 0.324 nan 8.230 nan 0.000 0.432 41 Q N -0.028 119.708 119.800 -0.106 0.000 2.096 41 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 41 Q C 2.246 178.197 176.000 -0.082 0.000 0.982 41 Q CA 1.948 57.702 55.803 -0.081 0.000 0.850 41 Q CB -0.058 28.634 28.738 -0.077 0.000 0.901 41 Q HN 0.534 nan 8.270 nan 0.000 0.422 42 A N 0.595 123.350 122.820 -0.109 0.000 1.898 42 A HA -0.174 4.147 4.320 0.001 0.000 0.216 42 A C 2.046 179.584 177.584 -0.077 0.000 1.181 42 A CA 1.496 53.477 52.037 -0.093 0.000 0.620 42 A CB -0.464 18.467 19.000 -0.116 0.000 0.819 42 A HN 0.329 nan 8.150 nan 0.000 0.442 43 R N -0.194 120.253 120.500 -0.088 0.000 2.090 43 R HA 0.073 4.414 4.340 0.001 0.000 0.228 43 R C 1.648 177.920 176.300 -0.047 0.000 1.110 43 R CA 1.668 57.729 56.100 -0.064 0.000 0.973 43 R CB -0.379 29.880 30.300 -0.068 0.000 0.869 43 R HN 0.563 nan 8.270 nan 0.000 0.440 44 I N -0.609 119.932 120.570 -0.049 0.000 2.556 44 I HA 0.034 4.204 4.170 0.001 0.000 0.251 44 I C 0.699 176.797 176.117 -0.032 0.000 1.105 44 I CA 0.200 61.479 61.300 -0.036 0.000 1.436 44 I CB 0.096 38.075 38.000 -0.035 0.000 1.139 44 I HN -0.001 nan 8.210 nan 0.000 0.438 45 L N 0.000 121.201 121.223 -0.036 0.000 2.949 45 L HA 0.000 4.341 4.340 0.001 0.000 0.249 45 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 45 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502