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 1gv5_1_A DATA FIRST_RESID 90 DATA SEQUENCE LIKGPWTKEE DQRVIKLVQK YGPKRWSVIA KHLKGRIGKQ CRERWHNHLN DATA SEQUENCE PE 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.844 176.870 -0.044 0.000 1.165 90 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 90 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 91 I N 1.738 122.278 120.570 -0.049 0.000 2.466 91 I HA 0.477 4.648 4.170 0.001 0.000 0.289 91 I C -0.382 175.687 176.117 -0.081 0.000 1.026 91 I CA -0.582 60.682 61.300 -0.059 0.000 1.078 91 I CB 1.879 39.854 38.000 -0.041 0.000 1.249 91 I HN 0.554 nan 8.210 nan 0.000 0.429 92 K N 2.807 123.134 120.400 -0.122 0.000 2.221 92 K HA 0.710 5.031 4.320 0.001 0.000 0.243 92 K C 0.561 177.065 176.600 -0.159 0.000 0.968 92 K CA -0.566 55.625 56.287 -0.160 0.000 0.846 92 K CB 2.744 35.094 32.500 -0.250 0.000 1.141 92 K HN 0.762 nan 8.250 nan 0.000 0.434 93 G N 1.295 110.013 108.800 -0.137 0.000 2.992 93 G HA2 0.217 4.177 3.960 0.001 0.000 0.201 93 G HA3 0.217 4.177 3.960 0.001 0.000 0.201 93 G C -2.004 172.832 174.900 -0.107 0.000 2.057 93 G CA -0.158 44.886 45.100 -0.092 0.000 0.800 93 G HN 0.476 nan 8.290 nan 0.000 0.700 94 P HA 0.090 nan 4.420 nan 0.000 0.269 94 P C -1.220 176.069 177.300 -0.017 0.000 1.209 94 P CA -0.230 62.884 63.100 0.022 0.000 0.776 94 P CB 0.812 32.528 31.700 0.028 0.000 0.876 95 W N 1.306 122.584 121.300 -0.036 0.000 2.261 95 W HA 0.290 4.951 4.660 0.002 0.000 0.323 95 W C 1.158 177.665 176.519 -0.019 0.000 1.243 95 W CA 0.167 57.498 57.345 -0.023 0.000 1.210 95 W CB 0.559 30.001 29.460 -0.030 0.000 1.149 95 W HN 0.326 nan 8.180 nan 0.000 0.562 96 T N -0.565 114.104 114.554 0.192 0.000 2.927 96 T HA 0.342 4.692 4.350 0.001 0.000 0.281 96 T C 0.882 175.675 174.700 0.156 0.000 0.998 96 T CA -0.826 61.349 62.100 0.124 0.000 1.019 96 T CB 1.547 70.454 68.868 0.064 0.000 1.061 96 T HN 0.296 nan 8.240 nan 0.000 0.518 97 K N 0.407 120.868 120.400 0.102 0.000 2.147 97 K HA -0.035 4.285 4.320 0.001 0.000 0.205 97 K C 2.144 178.806 176.600 0.103 0.000 1.049 97 K CA 1.302 57.644 56.287 0.092 0.000 0.936 97 K CB -0.260 32.276 32.500 0.060 0.000 0.722 97 K HN 0.672 nan 8.250 nan 0.000 0.446 98 E N 0.518 120.775 120.200 0.095 0.000 2.072 98 E HA -0.142 4.208 4.350 0.001 0.000 0.191 98 E C 1.726 178.405 176.600 0.131 0.000 0.985 98 E CA 1.208 57.663 56.400 0.092 0.000 0.801 98 E CB -0.007 29.733 29.700 0.066 0.000 0.750 98 E HN 0.331 nan 8.360 nan 0.000 0.452 99 E N 0.480 120.785 120.200 0.176 0.000 2.077 99 E HA -0.185 4.165 4.350 0.001 0.000 0.193 99 E C 1.532 178.343 176.600 0.352 0.000 0.989 99 E CA 1.135 57.700 56.400 0.274 0.000 0.800 99 E CB -0.052 29.845 29.700 0.327 0.000 0.746 99 E HN 0.238 nan 8.360 nan 0.000 0.452 100 D N 0.447 121.031 120.400 0.307 0.000 2.123 100 D HA -0.185 4.456 4.640 0.001 0.000 0.196 100 D C 1.994 178.387 176.300 0.155 0.000 0.992 100 D CA 1.112 55.226 54.000 0.189 0.000 0.833 100 D CB -0.202 40.663 40.800 0.109 0.000 0.954 100 D HN 0.043 nan 8.370 nan 0.000 0.455 101 Q N 0.843 120.723 119.800 0.134 0.000 2.124 101 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 101 Q C 2.026 178.092 176.000 0.111 0.000 0.977 101 Q CA 1.320 57.187 55.803 0.107 0.000 0.850 101 Q CB 0.029 28.817 28.738 0.083 0.000 0.901 101 Q HN 0.177 nan 8.270 nan 0.000 0.429 102 R N -0.913 119.665 120.500 0.130 0.000 2.081 102 R HA -0.071 4.269 4.340 0.001 0.000 0.235 102 R C 2.256 178.632 176.300 0.128 0.000 1.131 102 R CA 1.414 57.585 56.100 0.120 0.000 0.960 102 R CB -0.435 29.948 30.300 0.137 0.000 0.856 102 R HN 0.161 nan 8.270 nan 0.000 0.436 103 V N 1.590 121.615 119.914 0.184 0.000 2.343 103 V HA -0.248 3.872 4.120 0.001 0.000 0.247 103 V C 2.293 178.462 176.094 0.126 0.000 1.051 103 V CA 1.711 64.123 62.300 0.185 0.000 1.036 103 V CB -0.400 31.558 31.823 0.225 0.000 0.654 103 V HN 0.272 nan 8.190 nan 0.000 0.451 104 I N -0.412 120.254 120.570 0.161 0.000 2.163 104 I HA -0.290 3.880 4.170 0.001 0.000 0.243 104 I C 2.580 178.726 176.117 0.048 0.000 1.085 104 I CA 1.773 63.174 61.300 0.167 0.000 1.347 104 I CB -0.414 37.694 38.000 0.181 0.000 1.044 104 I HN 0.273 nan 8.210 nan 0.000 0.408 105 K N 0.533 120.953 120.400 0.034 0.000 2.097 105 K HA -0.125 4.196 4.320 0.001 0.000 0.206 105 K C 2.089 178.647 176.600 -0.071 0.000 1.049 105 K CA 1.217 57.494 56.287 -0.016 0.000 0.933 105 K CB -0.155 32.342 32.500 -0.005 0.000 0.717 105 K HN 0.295 nan 8.250 nan 0.000 0.442 106 L N 0.478 121.669 121.223 -0.053 0.000 2.093 106 L HA -0.145 4.196 4.340 0.001 0.000 0.208 106 L C 2.250 179.057 176.870 -0.105 0.000 1.085 106 L CA 0.638 55.439 54.840 -0.064 0.000 0.755 106 L CB -0.276 41.777 42.059 -0.011 0.000 0.904 106 L HN -0.033 nan 8.230 nan 0.000 0.435 107 V N -0.556 119.235 119.914 -0.204 0.000 2.515 107 V HA -0.265 3.856 4.120 0.001 0.000 0.250 107 V C 2.402 178.313 176.094 -0.305 0.000 1.058 107 V CA 1.482 63.536 62.300 -0.410 0.000 1.064 107 V CB -0.427 30.898 31.823 -0.829 0.000 0.675 107 V HN 0.490 nan 8.190 nan 0.000 0.461 108 Q N -0.182 119.497 119.800 -0.201 0.000 2.124 108 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 108 Q C 2.352 178.241 176.000 -0.186 0.000 0.977 108 Q CA 1.811 57.526 55.803 -0.147 0.000 0.850 108 Q CB -0.154 28.532 28.738 -0.088 0.000 0.901 108 Q HN 0.606 nan 8.270 nan 0.000 0.429 109 K N -0.217 120.032 120.400 -0.252 0.000 2.007 109 K HA -0.131 4.189 4.320 0.001 0.000 0.206 109 K C 1.249 177.574 176.600 -0.458 0.000 1.047 109 K CA 1.175 57.220 56.287 -0.402 0.000 0.937 109 K CB 0.092 32.227 32.500 -0.609 0.000 0.718 109 K HN 0.141 nan 8.250 nan 0.000 0.438 110 Y N -0.180 119.990 120.300 -0.218 0.000 2.497 110 Y HA 0.274 4.825 4.550 0.000 0.000 0.265 110 Y C 0.984 176.708 175.900 -0.293 0.000 1.111 110 Y CA 0.430 58.388 58.100 -0.237 0.000 1.288 110 Y CB 0.871 39.174 38.460 -0.261 0.000 1.082 110 Y HN 0.379 nan 8.280 nan 0.000 0.536 111 G N 1.026 109.700 108.800 -0.210 0.000 2.685 111 G HA2 -0.164 3.796 3.960 0.001 0.000 0.387 111 G HA3 -0.164 3.796 3.960 0.001 0.000 0.387 111 G C -2.538 172.040 174.900 -0.535 0.000 1.324 111 G CA -0.471 44.457 45.100 -0.288 0.000 0.878 111 G HN -0.020 nan 8.290 nan 0.000 0.527 112 P HA 0.278 nan 4.420 nan 0.000 0.254 112 P C 0.398 177.267 177.300 -0.718 0.000 1.620 112 P CA 0.195 62.835 63.100 -0.766 0.000 1.050 112 P CB 0.136 31.684 31.700 -0.255 0.000 1.539 113 K N -0.259 119.722 120.400 -0.699 0.000 2.464 113 K HA 0.207 4.527 4.320 0.001 0.000 0.206 113 K C 0.796 177.072 176.600 -0.540 0.000 1.186 113 K CA -0.065 55.947 56.287 -0.457 0.000 0.990 113 K CB 0.849 33.247 32.500 -0.170 0.000 1.003 113 K HN 0.036 nan 8.250 nan 0.000 0.562 114 R N 0.576 120.693 120.500 -0.638 0.000 3.570 114 R HA 0.113 4.454 4.340 0.001 0.000 0.233 114 R C -0.090 175.938 176.300 -0.452 0.000 1.492 114 R CA -0.221 55.624 56.100 -0.426 0.000 1.504 114 R CB -0.202 29.895 30.300 -0.338 0.000 1.314 114 R HN 0.225 nan 8.270 nan 0.000 0.687 115 W N -0.142 121.117 121.300 -0.068 0.000 2.436 115 W HA -0.084 4.576 4.660 0.000 0.000 0.284 115 W C 1.966 178.461 176.519 -0.041 0.000 1.225 115 W CA 0.527 57.843 57.345 -0.047 0.000 1.271 115 W CB 0.103 29.562 29.460 -0.001 0.000 1.114 115 W HN 0.282 nan 8.180 nan 0.000 0.559 116 S N 0.483 116.269 115.700 0.143 0.000 2.383 116 S HA -0.165 4.306 4.470 0.001 0.000 0.227 116 S C 1.844 176.445 174.600 0.002 0.000 1.026 116 S CA 1.457 59.701 58.200 0.074 0.000 0.981 116 S CB -0.669 62.556 63.200 0.041 0.000 0.818 116 S HN 0.052 nan 8.310 nan 0.000 0.472 117 V N 1.987 121.837 119.914 -0.107 0.000 2.358 117 V HA -0.109 4.012 4.120 0.001 0.000 0.246 117 V C 2.062 178.068 176.094 -0.147 0.000 1.047 117 V CA 1.337 63.506 62.300 -0.219 0.000 1.035 117 V CB -0.653 30.863 31.823 -0.512 0.000 0.658 117 V HN 0.431 nan 8.190 nan 0.000 0.452 118 I N 0.751 121.220 120.570 -0.168 0.000 2.179 118 I HA -0.246 3.924 4.170 0.001 0.000 0.242 118 I C 2.646 178.874 176.117 0.185 0.000 1.088 118 I CA 1.583 62.878 61.300 -0.008 0.000 1.357 118 I CB -0.542 37.480 38.000 0.037 0.000 1.051 118 I HN 0.294 nan 8.210 nan 0.000 0.409 119 A N 0.436 123.362 122.820 0.176 0.000 2.019 119 A HA -0.196 4.125 4.320 0.001 0.000 0.219 119 A C 2.221 179.881 177.584 0.126 0.000 1.164 119 A CA 1.322 53.462 52.037 0.171 0.000 0.644 119 A CB -0.438 18.653 19.000 0.151 0.000 0.805 119 A HN 0.334 nan 8.150 nan 0.000 0.449 120 K N -1.085 119.375 120.400 0.100 0.000 2.280 120 K HA -0.155 4.165 4.320 0.001 0.000 0.202 120 K C 1.270 177.835 176.600 -0.059 0.000 1.047 120 K CA 1.461 57.743 56.287 -0.008 0.000 0.942 120 K CB -0.224 32.220 32.500 -0.094 0.000 0.739 120 K HN 0.703 nan 8.250 nan 0.000 0.457 121 H N -0.497 118.592 119.070 0.033 0.000 2.551 121 H HA 0.168 4.724 4.556 0.000 0.000 0.266 121 H C -0.075 175.283 175.328 0.051 0.000 0.964 121 H CA 0.307 56.386 56.048 0.051 0.000 1.180 121 H CB 0.210 30.021 29.762 0.082 0.000 1.408 121 H HN -0.071 nan 8.280 nan 0.000 0.563 122 L N 1.668 122.986 121.223 0.158 0.000 2.295 122 L HA 0.289 4.629 4.340 0.001 0.000 0.281 122 L C -0.223 176.662 176.870 0.024 0.000 1.018 122 L CA -0.695 54.202 54.840 0.095 0.000 0.841 122 L CB 1.539 43.670 42.059 0.121 0.000 1.218 122 L HN -0.010 nan 8.230 nan 0.000 0.424 123 K N 2.169 122.568 120.400 -0.001 0.000 2.448 123 K HA 0.251 4.572 4.320 0.001 0.000 0.278 123 K C 1.111 177.672 176.600 -0.065 0.000 1.009 123 K CA 0.704 56.974 56.287 -0.027 0.000 0.995 123 K CB 0.619 33.104 32.500 -0.026 0.000 0.917 123 K HN 0.879 nan 8.250 nan 0.000 0.481 124 G N 2.284 111.047 108.800 -0.062 0.000 2.162 124 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 124 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 124 G C -0.252 174.579 174.900 -0.116 0.000 0.976 124 G CA -0.095 44.951 45.100 -0.090 0.000 0.655 124 G HN 0.467 nan 8.290 nan 0.000 0.533 125 R N -0.021 120.430 120.500 -0.083 0.000 2.686 125 R HA 0.715 5.055 4.340 0.001 0.000 0.286 125 R C 0.603 176.919 176.300 0.026 0.000 0.969 125 R CA -0.656 55.409 56.100 -0.058 0.000 0.898 125 R CB 1.520 31.778 30.300 -0.071 0.000 1.183 125 R HN 0.609 nan 8.270 nan 0.000 0.456 126 I N -2.445 118.156 120.570 0.053 0.000 2.947 126 I HA 0.564 4.735 4.170 0.001 0.000 0.314 126 I C 1.328 177.511 176.117 0.111 0.000 1.028 126 I CA -0.780 60.562 61.300 0.069 0.000 1.077 126 I CB 1.506 39.535 38.000 0.047 0.000 1.274 126 I HN 0.541 nan 8.210 nan 0.000 0.485 127 G N 2.191 111.061 108.800 0.118 0.000 2.529 127 G HA2 -0.341 3.620 3.960 0.001 0.000 0.219 127 G HA3 -0.341 3.620 3.960 0.001 0.000 0.219 127 G C 1.388 176.332 174.900 0.073 0.000 1.177 127 G CA 1.520 46.720 45.100 0.167 0.000 0.773 127 G HN 0.923 nan 8.290 nan 0.000 0.573 128 K N 0.088 120.504 120.400 0.028 0.000 2.147 128 K HA -0.061 4.260 4.320 0.001 0.000 0.205 128 K C 2.327 178.900 176.600 -0.045 0.000 1.049 128 K CA 1.528 57.785 56.287 -0.050 0.000 0.936 128 K CB -0.316 32.179 32.500 -0.008 0.000 0.722 128 K HN 0.397 nan 8.250 nan 0.000 0.446 129 Q N 0.520 120.360 119.800 0.067 0.000 2.079 129 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 129 Q C 2.343 178.481 176.000 0.231 0.000 0.974 129 Q CA 1.692 57.613 55.803 0.197 0.000 0.840 129 Q CB -0.186 28.719 28.738 0.278 0.000 0.898 129 Q HN 0.451 nan 8.270 nan 0.000 0.430 130 C N 0.236 119.646 119.300 0.185 0.000 2.446 130 C HA -0.086 4.375 4.460 0.001 0.000 0.277 130 C C 2.641 177.395 174.990 -0.393 0.000 1.275 130 C CA 0.502 59.594 59.018 0.124 0.000 1.727 130 C CB -0.880 27.053 27.740 0.322 0.000 2.010 130 C HN 0.483 nan 8.230 nan 0.000 0.486 131 R N 1.109 121.090 120.500 -0.866 0.000 2.083 131 R HA -0.142 4.198 4.340 0.001 0.000 0.237 131 R C 2.080 178.020 176.300 -0.601 0.000 1.137 131 R CA 1.610 56.770 56.100 -1.567 0.000 0.951 131 R CB -0.225 29.227 30.300 -1.413 0.000 0.851 131 R HN 0.472 nan 8.270 nan 0.000 0.434 132 E N 0.306 120.327 120.200 -0.299 0.000 2.106 132 E HA -0.192 4.158 4.350 0.001 0.000 0.192 132 E C 2.000 178.514 176.600 -0.143 0.000 0.984 132 E CA 0.882 57.205 56.400 -0.129 0.000 0.806 132 E CB -0.237 29.433 29.700 -0.050 0.000 0.750 132 E HN 0.176 nan 8.360 nan 0.000 0.458 133 R N 0.849 121.222 120.500 -0.212 0.000 2.081 133 R HA -0.123 4.218 4.340 0.001 0.000 0.235 133 R C 2.048 178.223 176.300 -0.207 0.000 1.131 133 R CA 1.431 57.328 56.100 -0.338 0.000 0.960 133 R CB -0.749 28.958 30.300 -0.989 0.000 0.856 133 R HN 0.385 nan 8.270 nan 0.000 0.436 134 W N 0.387 121.466 121.300 -0.368 0.000 2.380 134 W HA -0.209 4.451 4.660 0.000 0.000 0.317 134 W C 1.355 177.725 176.519 -0.249 0.000 1.196 134 W CA 1.680 58.856 57.345 -0.282 0.000 1.307 134 W CB -0.445 28.868 29.460 -0.245 0.000 1.157 134 W HN 0.251 nan 8.180 nan 0.000 0.483 135 H N 0.145 119.143 119.070 -0.120 0.000 2.423 135 H HA -0.075 4.482 4.556 0.001 0.000 0.297 135 H C 1.782 176.935 175.328 -0.292 0.000 1.075 135 H CA 1.398 57.318 56.048 -0.212 0.000 1.342 135 H CB -0.472 29.251 29.762 -0.064 0.000 1.395 135 H HN 0.251 nan 8.280 nan 0.000 0.530 136 N N -0.389 118.170 118.700 -0.234 0.000 2.409 136 N HA -0.051 4.690 4.740 0.001 0.000 0.174 136 N C 1.393 176.504 175.510 -0.666 0.000 1.037 136 N CA 0.603 53.376 53.050 -0.462 0.000 0.898 136 N CB 0.333 38.454 38.487 -0.610 0.000 1.010 136 N HN 0.521 nan 8.380 nan 0.000 0.445 137 H N -0.598 118.345 119.070 -0.211 0.000 2.381 137 H HA 0.290 4.847 4.556 0.002 0.000 0.252 137 H C 1.908 177.089 175.328 -0.245 0.000 0.920 137 H CA 0.037 55.960 56.048 -0.209 0.000 1.100 137 H CB 0.659 30.289 29.762 -0.220 0.000 1.435 137 H HN -0.012 nan 8.280 nan 0.000 0.454 138 L N 0.449 121.547 121.223 -0.209 0.000 2.162 138 L HA 0.020 4.360 4.340 0.001 0.000 0.205 138 L C 0.594 177.142 176.870 -0.537 0.000 1.086 138 L CA 0.900 55.565 54.840 -0.291 0.000 0.778 138 L CB 0.011 41.967 42.059 -0.173 0.000 0.928 138 L HN 0.065 nan 8.230 nan 0.000 0.446 139 N N -0.031 118.176 118.700 -0.821 0.000 2.703 139 N HA 0.184 4.924 4.740 0.001 0.000 0.283 139 N C -2.535 172.684 175.510 -0.486 0.000 1.851 139 N CA -1.515 51.036 53.050 -0.831 0.000 0.826 139 N CB 0.693 38.211 38.487 -1.616 0.000 1.239 139 N HN -0.077 nan 8.380 nan 0.000 0.495 140 P HA 0.064 nan 4.420 nan 0.000 0.272 140 P C -0.035 177.184 177.300 -0.134 0.000 1.223 140 P CA -0.037 62.945 63.100 -0.198 0.000 0.784 140 P CB 1.360 32.959 31.700 -0.168 0.000 0.923 141 E N 0.000 120.144 120.200 -0.093 0.000 2.725 141 E HA 0.000 4.351 4.350 0.001 0.000 0.291 141 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 141 E CB 0.000 29.672 29.700 -0.048 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440