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 3g36_1_B DATA FIRST_RESID 46 DATA SEQUENCE VDLQSLPTRA YLDQTVVPIL LQGXAVLAKE RPPNPIEFLA SYLLKNKAQF DATA SEQUENCE E 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 46 V HA 0.000 nan 4.120 nan 0.000 0.244 46 V C 0.000 176.115 176.094 0.035 0.000 1.182 46 V CA 0.000 62.315 62.300 0.025 0.000 1.235 46 V CB 0.000 31.839 31.823 0.026 0.000 1.184 47 D N 3.305 123.726 120.400 0.036 0.000 2.383 47 D HA 0.290 4.936 4.640 0.009 0.000 0.245 47 D C 1.073 177.412 176.300 0.065 0.000 1.263 47 D CA 0.112 54.138 54.000 0.043 0.000 0.936 47 D CB 0.852 41.671 40.800 0.032 0.000 1.053 47 D HN 0.515 nan 8.370 nan 0.000 0.507 48 L N 2.605 123.883 121.223 0.093 0.000 2.141 48 L HA -0.148 4.198 4.340 0.009 0.000 0.209 48 L C 2.207 179.170 176.870 0.156 0.000 1.094 48 L CA 0.736 55.679 54.840 0.171 0.000 0.763 48 L CB -0.264 41.942 42.059 0.245 0.000 0.908 48 L HN 0.424 nan 8.230 nan 0.000 0.437 49 Q N -0.059 119.789 119.800 0.080 0.000 2.291 49 Q HA -0.146 4.200 4.340 0.009 0.000 0.206 49 Q C 2.273 178.280 176.000 0.011 0.000 0.976 49 Q CA 1.653 57.468 55.803 0.020 0.000 0.875 49 Q CB -0.044 28.700 28.738 0.010 0.000 0.927 49 Q HN 0.608 nan 8.270 nan 0.000 0.450 50 S N -0.534 115.185 115.700 0.031 0.000 2.558 50 S HA 0.100 4.576 4.470 0.009 0.000 0.217 50 S C 0.710 175.329 174.600 0.032 0.000 0.975 50 S CA -0.196 58.019 58.200 0.024 0.000 0.912 50 S CB -0.005 63.210 63.200 0.025 0.000 0.776 50 S HN 0.129 nan 8.310 nan 0.000 0.526 51 L N 2.612 123.869 121.223 0.058 0.000 2.326 51 L HA 0.454 4.799 4.340 0.009 0.000 0.278 51 L C -2.201 174.702 176.870 0.055 0.000 1.092 51 L CA -2.320 52.565 54.840 0.075 0.000 0.810 51 L CB 0.194 42.336 42.059 0.138 0.000 1.153 51 L HN 0.043 nan 8.230 nan 0.000 0.439 52 P HA 0.089 nan 4.420 nan 0.000 0.271 52 P C 0.697 178.035 177.300 0.064 0.000 1.233 52 P CA -0.363 62.757 63.100 0.034 0.000 0.789 52 P CB 0.435 32.153 31.700 0.029 0.000 0.951 53 T N 0.423 115.001 114.554 0.040 0.000 2.624 53 T HA -0.223 4.133 4.350 0.009 0.000 0.268 53 T C 1.741 176.518 174.700 0.128 0.000 1.041 53 T CA 1.671 63.813 62.100 0.070 0.000 1.159 53 T CB -0.407 68.482 68.868 0.034 0.000 0.863 53 T HN 0.426 nan 8.240 nan 0.000 0.434 54 R N 0.649 121.198 120.500 0.080 0.000 2.075 54 R HA 0.087 4.433 4.340 0.009 0.000 0.232 54 R C 2.837 179.180 176.300 0.073 0.000 1.126 54 R CA 1.174 57.315 56.100 0.069 0.000 0.963 54 R CB -0.447 29.878 30.300 0.042 0.000 0.858 54 R HN 0.392 nan 8.270 nan 0.000 0.435 55 A N 0.259 123.126 122.820 0.079 0.000 1.930 55 A HA -0.217 4.109 4.320 0.009 0.000 0.217 55 A C 1.958 179.598 177.584 0.093 0.000 1.175 55 A CA 1.167 53.247 52.037 0.070 0.000 0.627 55 A CB -0.695 18.344 19.000 0.064 0.000 0.815 55 A HN 0.482 nan 8.150 nan 0.000 0.443 56 Y N 0.617 120.921 120.300 0.008 0.000 2.097 56 Y HA -0.203 4.345 4.550 -0.003 0.000 0.282 56 Y C 1.944 177.848 175.900 0.008 0.000 1.152 56 Y CA 2.032 60.137 58.100 0.008 0.000 1.136 56 Y CB -0.350 38.114 38.460 0.006 0.000 0.975 56 Y HN 0.213 nan 8.280 nan 0.000 0.498 57 L N -0.123 121.128 121.223 0.046 0.000 2.017 57 L HA -0.229 4.117 4.340 0.009 0.000 0.208 57 L C 2.111 178.928 176.870 -0.088 0.000 1.073 57 L CA 1.665 56.471 54.840 -0.057 0.000 0.745 57 L CB -0.674 41.416 42.059 0.052 0.000 0.894 57 L HN 0.178 nan 8.230 nan 0.000 0.432 58 D N -0.666 119.714 120.400 -0.033 0.000 2.149 58 D HA -0.175 4.471 4.640 0.009 0.000 0.198 58 D C 2.355 178.629 176.300 -0.043 0.000 0.990 58 D CA 0.959 54.943 54.000 -0.027 0.000 0.839 58 D CB -0.017 40.783 40.800 0.000 0.000 0.948 58 D HN 0.229 nan 8.370 nan 0.000 0.460 59 Q N -0.734 119.028 119.800 -0.064 0.000 2.331 59 Q HA 0.024 4.369 4.340 0.009 0.000 0.203 59 Q C 2.133 178.077 176.000 -0.094 0.000 0.944 59 Q CA 1.091 56.860 55.803 -0.057 0.000 0.892 59 Q CB -0.186 28.531 28.738 -0.035 0.000 0.983 59 Q HN 0.505 nan 8.270 nan 0.000 0.482 60 T N -2.607 111.829 114.554 -0.196 0.000 3.004 60 T HA 0.030 4.386 4.350 0.009 0.000 0.243 60 T C 1.767 176.378 174.700 -0.149 0.000 1.020 60 T CA 1.058 63.025 62.100 -0.222 0.000 1.145 60 T CB -0.349 68.244 68.868 -0.459 0.000 0.876 60 T HN 0.103 nan 8.240 nan 0.000 0.449 61 V N -1.077 118.745 119.914 -0.154 0.000 3.572 61 V HA 0.397 4.522 4.120 0.009 0.000 0.260 61 V C 2.268 178.289 176.094 -0.121 0.000 1.324 61 V CA -0.006 62.219 62.300 -0.126 0.000 1.068 61 V CB -0.405 31.356 31.823 -0.104 0.000 0.837 61 V HN 0.254 nan 8.190 nan 0.000 0.450 62 V N 1.341 121.198 119.914 -0.095 0.000 2.295 62 V HA -0.084 4.041 4.120 0.009 0.000 0.246 62 V C 0.376 176.407 176.094 -0.104 0.000 1.049 62 V CA 3.094 65.347 62.300 -0.078 0.000 1.024 62 V CB -1.731 30.066 31.823 -0.044 0.000 0.648 62 V HN 0.478 nan 8.190 nan 0.000 0.447 63 P HA -0.153 nan 4.420 nan 0.000 0.215 63 P C 1.942 178.964 177.300 -0.463 0.000 1.157 63 P CA 1.517 64.555 63.100 -0.104 0.000 0.868 63 P CB -0.025 31.746 31.700 0.119 0.000 0.788 64 I N -1.209 118.890 120.570 -0.784 0.000 2.361 64 I HA -0.208 3.968 4.170 0.009 0.000 0.251 64 I C 1.936 177.795 176.117 -0.430 0.000 1.133 64 I CA 1.215 61.871 61.300 -1.075 0.000 1.413 64 I CB -0.240 37.291 38.000 -0.783 0.000 1.073 64 I HN -0.146 nan 8.210 nan 0.000 0.424 65 L N 0.114 121.181 121.223 -0.259 0.000 2.083 65 L HA -0.239 4.106 4.340 0.009 0.000 0.209 65 L C 2.481 179.273 176.870 -0.130 0.000 1.083 65 L CA 1.229 55.981 54.840 -0.147 0.000 0.752 65 L CB -0.542 41.457 42.059 -0.100 0.000 0.899 65 L HN 0.301 nan 8.230 nan 0.000 0.433 66 L N -0.630 120.517 121.223 -0.126 0.000 2.012 66 L HA -0.279 4.066 4.340 0.009 0.000 0.210 66 L C 2.715 179.541 176.870 -0.074 0.000 1.073 66 L CA 1.535 56.329 54.840 -0.077 0.000 0.748 66 L CB -0.527 41.508 42.059 -0.041 0.000 0.891 66 L HN 0.369 nan 8.230 nan 0.000 0.431 67 Q N 0.153 119.901 119.800 -0.088 0.000 2.079 67 Q HA -0.060 4.285 4.340 0.009 0.000 0.200 67 Q C 1.346 177.259 176.000 -0.144 0.000 0.974 67 Q CA 1.084 56.875 55.803 -0.019 0.000 0.840 67 Q CB -0.146 28.671 28.738 0.132 0.000 0.898 67 Q HN 0.451 nan 8.270 nan 0.000 0.430 71 V N 0.880 120.720 119.914 -0.124 0.000 2.358 71 V HA -0.169 3.956 4.120 0.009 0.000 0.246 71 V C 2.395 178.429 176.094 -0.101 0.000 1.047 71 V CA 2.136 64.379 62.300 -0.096 0.000 1.035 71 V CB -0.641 31.084 31.823 -0.164 0.000 0.658 71 V HN 0.534 nan 8.190 nan 0.000 0.452 72 L N 0.849 122.004 121.223 -0.112 0.000 2.012 72 L HA -0.168 4.178 4.340 0.009 0.000 0.210 72 L C 2.499 179.278 176.870 -0.152 0.000 1.073 72 L CA 2.447 57.196 54.840 -0.152 0.000 0.748 72 L CB -0.925 41.093 42.059 -0.069 0.000 0.891 72 L HN 0.260 nan 8.230 nan 0.000 0.431 73 A N -1.039 121.720 122.820 -0.101 0.000 1.902 73 A HA -0.244 4.081 4.320 0.009 0.000 0.217 73 A C 2.459 179.995 177.584 -0.080 0.000 1.181 73 A CA 1.929 53.918 52.037 -0.080 0.000 0.623 73 A CB -0.587 18.379 19.000 -0.057 0.000 0.818 73 A HN 0.454 nan 8.150 nan 0.000 0.443 74 K N -0.598 119.757 120.400 -0.076 0.000 2.062 74 K HA -0.127 4.198 4.320 0.009 0.000 0.205 74 K C 1.532 178.081 176.600 -0.084 0.000 1.051 74 K CA 1.471 57.722 56.287 -0.061 0.000 0.941 74 K CB -0.081 32.398 32.500 -0.036 0.000 0.719 74 K HN 0.427 nan 8.250 nan 0.000 0.440 75 E N 0.481 120.600 120.200 -0.135 0.000 2.250 75 E HA -0.010 4.346 4.350 0.009 0.000 0.192 75 E C -0.049 176.423 176.600 -0.214 0.000 0.986 75 E CA 0.082 56.374 56.400 -0.179 0.000 0.849 75 E CB 0.174 29.716 29.700 -0.263 0.000 0.797 75 E HN 0.176 nan 8.360 nan 0.000 0.482 76 R N 1.093 121.457 120.500 -0.226 0.000 3.188 76 R HA -0.126 4.220 4.340 0.009 0.000 0.247 76 R C -2.197 173.973 176.300 -0.217 0.000 0.918 76 R CA 0.393 56.381 56.100 -0.187 0.000 0.629 76 R CB -2.605 27.627 30.300 -0.114 0.000 1.087 76 R HN 0.308 nan 8.270 nan 0.000 0.462 77 P HA 0.146 nan 4.420 nan 0.000 0.274 77 P C -1.404 175.809 177.300 -0.144 0.000 1.237 77 P CA -1.134 61.784 63.100 -0.303 0.000 0.793 77 P CB 0.483 31.819 31.700 -0.607 0.000 0.977 78 P HA -0.100 nan 4.420 nan 0.000 0.215 78 P C 0.208 177.504 177.300 -0.006 0.000 1.153 78 P CA 1.474 64.557 63.100 -0.028 0.000 0.853 78 P CB 0.126 31.823 31.700 -0.005 0.000 0.788 79 N N -0.405 118.308 118.700 0.023 0.000 2.904 79 N HA 0.144 4.890 4.740 0.009 0.000 0.257 79 N C -1.872 173.687 175.510 0.082 0.000 1.363 79 N CA -1.416 51.663 53.050 0.049 0.000 0.856 79 N CB 1.270 39.796 38.487 0.065 0.000 1.166 79 N HN 0.145 nan 8.380 nan 0.000 0.499 80 P HA -0.071 nan 4.420 nan 0.000 0.217 80 P C 1.565 178.937 177.300 0.120 0.000 1.150 80 P CA 0.798 63.938 63.100 0.067 0.000 0.832 80 P CB 0.806 32.509 31.700 0.004 0.000 0.787 81 I N 0.198 120.814 120.570 0.078 0.000 2.179 81 I HA -0.205 3.970 4.170 0.009 0.000 0.242 81 I C 2.796 178.963 176.117 0.085 0.000 1.088 81 I CA 1.499 62.840 61.300 0.069 0.000 1.357 81 I CB -0.674 37.350 38.000 0.041 0.000 1.051 81 I HN 0.003 nan 8.210 nan 0.000 0.409 82 E N 0.912 121.166 120.200 0.091 0.000 2.077 82 E HA -0.273 4.082 4.350 0.009 0.000 0.193 82 E C 2.207 178.873 176.600 0.110 0.000 0.989 82 E CA 1.317 57.767 56.400 0.083 0.000 0.800 82 E CB -0.123 29.624 29.700 0.078 0.000 0.746 82 E HN 0.409 nan 8.360 nan 0.000 0.452 83 F N 0.926 120.892 119.950 0.027 0.000 2.095 83 F HA -0.224 4.306 4.527 0.006 0.000 0.298 83 F C 2.053 177.897 175.800 0.073 0.000 1.104 83 F CA 1.314 59.342 58.000 0.045 0.000 1.232 83 F CB -0.234 38.782 39.000 0.027 0.000 0.987 83 F HN 0.134 nan 8.300 nan 0.000 0.475 84 L N 0.689 122.034 121.223 0.202 0.000 2.056 84 L HA -0.018 4.327 4.340 0.009 0.000 0.207 84 L C 2.445 179.339 176.870 0.040 0.000 1.078 84 L CA 1.995 56.900 54.840 0.107 0.000 0.749 84 L CB -1.400 40.719 42.059 0.099 0.000 0.901 84 L HN 0.172 nan 8.230 nan 0.000 0.433 85 A N -1.574 121.261 122.820 0.025 0.000 1.877 85 A HA -0.241 4.085 4.320 0.009 0.000 0.216 85 A C 2.537 180.103 177.584 -0.030 0.000 1.186 85 A CA 2.010 54.049 52.037 0.003 0.000 0.620 85 A CB -1.212 17.793 19.000 0.007 0.000 0.822 85 A HN 0.517 nan 8.150 nan 0.000 0.443 86 S N -2.127 113.531 115.700 -0.070 0.000 2.382 86 S HA -0.200 4.275 4.470 0.009 0.000 0.228 86 S C 1.856 176.358 174.600 -0.164 0.000 1.027 86 S CA 1.583 59.712 58.200 -0.119 0.000 0.991 86 S CB -0.549 62.559 63.200 -0.153 0.000 0.823 86 S HN 0.631 nan 8.310 nan 0.000 0.469 87 Y N 1.947 122.047 120.300 -0.333 0.000 2.165 87 Y HA -0.095 4.460 4.550 0.009 0.000 0.286 87 Y C 1.957 177.767 175.900 -0.149 0.000 1.155 87 Y CA 1.845 59.765 58.100 -0.300 0.000 1.164 87 Y CB -0.288 37.963 38.460 -0.348 0.000 0.978 87 Y HN 0.240 nan 8.280 nan 0.000 0.513 88 L N -0.581 120.666 121.223 0.039 0.000 2.042 88 L HA -0.277 4.069 4.340 0.009 0.000 0.210 88 L C 2.382 179.211 176.870 -0.068 0.000 1.076 88 L CA 1.423 56.261 54.840 -0.002 0.000 0.749 88 L CB -0.801 41.260 42.059 0.004 0.000 0.893 88 L HN 0.315 nan 8.230 nan 0.000 0.432 89 L N -0.325 120.851 121.223 -0.078 0.000 2.046 89 L HA -0.209 4.137 4.340 0.009 0.000 0.208 89 L C 2.588 179.394 176.870 -0.107 0.000 1.077 89 L CA 1.422 56.216 54.840 -0.075 0.000 0.747 89 L CB -0.473 41.548 42.059 -0.064 0.000 0.896 89 L HN 0.215 nan 8.230 nan 0.000 0.432 90 K N -0.228 120.066 120.400 -0.176 0.000 2.155 90 K HA -0.044 4.282 4.320 0.009 0.000 0.203 90 K C 1.355 177.825 176.600 -0.217 0.000 1.052 90 K CA 0.926 57.090 56.287 -0.205 0.000 0.948 90 K CB 0.000 32.338 32.500 -0.270 0.000 0.728 90 K HN 0.360 nan 8.250 nan 0.000 0.448 91 N N 0.805 119.346 118.700 -0.264 0.000 2.184 91 N HA -0.014 4.732 4.740 0.009 0.000 0.206 91 N C 1.001 176.545 175.510 0.056 0.000 1.151 91 N CA 0.117 53.070 53.050 -0.162 0.000 0.878 91 N CB 0.615 38.895 38.487 -0.346 0.000 1.014 91 N HN 0.276 nan 8.380 nan 0.000 0.512 92 K N 1.033 121.444 120.400 0.018 0.000 2.152 92 K HA -0.000 4.325 4.320 0.009 0.000 0.206 92 K C 1.910 178.566 176.600 0.094 0.000 1.048 92 K CA 1.308 57.644 56.287 0.082 0.000 0.933 92 K CB -0.138 32.377 32.500 0.024 0.000 0.721 92 K HN -0.070 nan 8.250 nan 0.000 0.447 93 A N 1.734 124.572 122.820 0.030 0.000 1.972 93 A HA -0.225 4.101 4.320 0.009 0.000 0.219 93 A C 2.209 179.781 177.584 -0.020 0.000 1.169 93 A CA 1.593 53.632 52.037 0.002 0.000 0.635 93 A CB -0.590 18.397 19.000 -0.022 0.000 0.810 93 A HN 0.575 nan 8.150 nan 0.000 0.446 94 Q N -2.023 117.762 119.800 -0.026 0.000 2.224 94 Q HA -0.101 4.244 4.340 0.009 0.000 0.203 94 Q C 0.668 176.438 176.000 -0.384 0.000 0.970 94 Q CA 1.303 56.987 55.803 -0.199 0.000 0.865 94 Q CB -0.049 28.548 28.738 -0.234 0.000 0.922 94 Q HN 0.694 nan 8.270 nan 0.000 0.445 95 F N 0.396 120.333 119.950 -0.022 0.000 2.682 95 F HA 0.174 4.711 4.527 0.017 0.000 0.308 95 F C 0.615 176.401 175.800 -0.023 0.000 1.093 95 F CA -0.514 57.476 58.000 -0.017 0.000 1.244 95 F CB 0.463 39.457 39.000 -0.010 0.000 1.052 95 F HN 0.084 nan 8.300 nan 0.000 0.573 96 E N 0.000 120.254 120.200 0.090 0.000 2.725 96 E HA 0.000 4.356 4.350 0.009 0.000 0.291 96 E CA 0.000 56.429 56.400 0.049 0.000 0.976 96 E CB 0.000 29.716 29.700 0.027 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440