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 3g1e_1_A DATA FIRST_RESID 102 DATA SEQUENCE NEKVELQELN DRFANLIDKV RFLEQQNKIL LAELEQL 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 102 N HA 0.000 nan 4.740 nan 0.000 0.220 102 N C 0.000 175.511 175.510 0.001 0.000 1.280 102 N CA 0.000 53.051 53.050 0.002 0.000 0.885 102 N CB 0.000 38.488 38.487 0.001 0.000 1.341 103 E N 1.509 121.709 120.200 0.000 0.000 2.160 103 E HA -0.194 4.156 4.350 0.001 0.000 0.195 103 E C 1.636 178.236 176.600 0.000 0.000 0.991 103 E CA 1.976 58.375 56.400 -0.001 0.000 0.810 103 E CB 0.086 29.785 29.700 -0.002 0.000 0.742 103 E HN 0.416 nan 8.360 nan 0.000 0.466 104 K N 0.112 120.513 120.400 0.002 0.000 2.366 104 K HA 0.041 4.361 4.320 0.001 0.000 0.198 104 K C 1.334 177.937 176.600 0.005 0.000 1.044 104 K CA 1.112 57.401 56.287 0.004 0.000 0.973 104 K CB 0.085 32.588 32.500 0.004 0.000 0.767 104 K HN 0.068 nan 8.250 nan 0.000 0.475 105 V N 1.902 121.819 119.914 0.005 0.000 2.955 105 V HA 0.170 4.290 4.120 0.001 0.000 0.379 105 V C 0.829 176.926 176.094 0.006 0.000 1.288 105 V CA 0.498 62.801 62.300 0.006 0.000 1.358 105 V CB -0.485 31.341 31.823 0.005 0.000 1.406 105 V HN 0.795 nan 8.190 nan 0.000 0.569 106 E N -1.019 119.184 120.200 0.005 0.000 2.626 106 E HA 0.136 4.486 4.350 0.001 0.000 0.194 106 E C 1.138 177.740 176.600 0.004 0.000 0.950 106 E CA -0.142 56.260 56.400 0.004 0.000 1.583 106 E CB -0.014 29.686 29.700 0.000 0.000 1.881 106 E HN 0.420 nan 8.360 nan 0.000 0.979 107 L N 0.996 122.221 121.223 0.004 0.000 2.202 107 L HA 0.089 4.430 4.340 0.001 0.000 0.205 107 L C 2.801 179.680 176.870 0.015 0.000 1.083 107 L CA 1.367 56.210 54.840 0.005 0.000 0.790 107 L CB -0.161 41.900 42.059 0.003 0.000 0.942 107 L HN 0.163 nan 8.230 nan 0.000 0.452 108 Q N 0.830 120.640 119.800 0.016 0.000 2.084 108 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 108 Q C 1.970 177.987 176.000 0.028 0.000 0.978 108 Q CA 1.761 57.578 55.803 0.023 0.000 0.844 108 Q CB 0.047 28.796 28.738 0.018 0.000 0.898 108 Q HN 0.412 nan 8.270 nan 0.000 0.426 109 E N -0.128 120.086 120.200 0.022 0.000 2.085 109 E HA -0.212 4.139 4.350 0.001 0.000 0.194 109 E C 1.983 178.604 176.600 0.035 0.000 0.994 109 E CA 1.124 57.539 56.400 0.025 0.000 0.801 109 E CB -0.203 29.508 29.700 0.018 0.000 0.743 109 E HN 0.306 nan 8.360 nan 0.000 0.453 110 L N 1.906 123.146 121.223 0.028 0.000 2.012 110 L HA -0.189 4.151 4.340 0.001 0.000 0.210 110 L C 1.698 178.613 176.870 0.075 0.000 1.073 110 L CA 1.715 56.572 54.840 0.028 0.000 0.748 110 L CB -0.487 41.570 42.059 -0.003 0.000 0.891 110 L HN 0.040 nan 8.230 nan 0.000 0.431 111 N N -0.317 118.434 118.700 0.085 0.000 2.244 111 N HA -0.145 4.595 4.740 0.001 0.000 0.183 111 N C 1.406 176.997 175.510 0.134 0.000 1.016 111 N CA 1.310 54.448 53.050 0.147 0.000 0.866 111 N CB -0.257 38.292 38.487 0.103 0.000 0.980 111 N HN 0.442 nan 8.380 nan 0.000 0.430 112 D N 0.766 121.215 120.400 0.081 0.000 2.149 112 D HA -0.100 4.540 4.640 0.001 0.000 0.201 112 D C 2.023 178.360 176.300 0.062 0.000 0.972 112 D CA 0.673 54.706 54.000 0.055 0.000 0.835 112 D CB -0.004 40.818 40.800 0.037 0.000 0.966 112 D HN 0.529 nan 8.370 nan 0.000 0.476 113 R N -0.103 120.447 120.500 0.084 0.000 2.115 113 R HA -0.056 4.284 4.340 0.001 0.000 0.226 113 R C 2.177 178.562 176.300 0.142 0.000 1.100 113 R CA 0.622 56.773 56.100 0.085 0.000 0.980 113 R CB -0.806 29.536 30.300 0.070 0.000 0.875 113 R HN 0.034 nan 8.270 nan 0.000 0.445 114 F N 2.220 122.161 119.950 -0.016 0.000 2.146 114 F HA 0.110 4.636 4.527 -0.002 0.000 0.298 114 F C 2.269 178.050 175.800 -0.031 0.000 1.096 114 F CA 0.767 58.754 58.000 -0.022 0.000 1.275 114 F CB -0.620 38.369 39.000 -0.018 0.000 1.008 114 F HN 0.130 nan 8.300 nan 0.000 0.480 115 A N 0.443 123.215 122.820 -0.080 0.000 1.898 115 A HA -0.169 4.152 4.320 0.001 0.000 0.216 115 A C 2.102 179.597 177.584 -0.149 0.000 1.181 115 A CA 1.633 53.550 52.037 -0.200 0.000 0.620 115 A CB -0.843 18.093 19.000 -0.107 0.000 0.819 115 A HN 0.454 nan 8.150 nan 0.000 0.442 116 N N -0.189 118.475 118.700 -0.061 0.000 2.166 116 N HA -0.122 4.619 4.740 0.001 0.000 0.186 116 N C 1.534 177.006 175.510 -0.063 0.000 1.019 116 N CA 1.274 54.297 53.050 -0.045 0.000 0.856 116 N CB -0.493 37.996 38.487 0.003 0.000 0.993 116 N HN 0.377 nan 8.380 nan 0.000 0.426 117 L N 1.236 122.437 121.223 -0.037 0.000 2.093 117 L HA 0.055 4.395 4.340 0.001 0.000 0.208 117 L C 2.003 178.816 176.870 -0.095 0.000 1.085 117 L CA 1.023 55.849 54.840 -0.024 0.000 0.755 117 L CB -0.363 41.730 42.059 0.057 0.000 0.904 117 L HN 0.089 nan 8.230 nan 0.000 0.435 118 I N -0.719 119.743 120.570 -0.181 0.000 2.252 118 I HA -0.275 3.895 4.170 0.001 0.000 0.245 118 I C 1.950 177.893 176.117 -0.290 0.000 1.102 118 I CA 1.200 62.351 61.300 -0.248 0.000 1.385 118 I CB -0.490 37.281 38.000 -0.381 0.000 1.064 118 I HN 0.258 nan 8.210 nan 0.000 0.414 119 D N 0.897 121.092 120.400 -0.343 0.000 2.144 119 D HA -0.212 4.429 4.640 0.001 0.000 0.199 119 D C 2.065 177.961 176.300 -0.673 0.000 0.984 119 D CA 1.181 54.815 54.000 -0.609 0.000 0.834 119 D CB -0.207 40.296 40.800 -0.496 0.000 0.955 119 D HN 0.280 nan 8.370 nan 0.000 0.465 120 K N 0.734 120.967 120.400 -0.277 0.000 2.057 120 K HA -0.107 4.213 4.320 0.001 0.000 0.207 120 K C 2.034 178.584 176.600 -0.082 0.000 1.049 120 K CA 0.755 56.988 56.287 -0.090 0.000 0.931 120 K CB 0.065 32.557 32.500 -0.012 0.000 0.714 120 K HN -0.075 nan 8.250 nan 0.000 0.440 121 V N 1.300 121.145 119.914 -0.115 0.000 2.295 121 V HA -0.236 3.884 4.120 0.001 0.000 0.246 121 V C 2.328 178.370 176.094 -0.086 0.000 1.049 121 V CA 1.806 64.063 62.300 -0.073 0.000 1.024 121 V CB -0.514 31.267 31.823 -0.069 0.000 0.648 121 V HN 0.345 nan 8.190 nan 0.000 0.447 122 R N -0.708 119.676 120.500 -0.194 0.000 2.083 122 R HA -0.167 4.173 4.340 0.001 0.000 0.237 122 R C 2.251 178.542 176.300 -0.014 0.000 1.137 122 R CA 1.914 57.909 56.100 -0.175 0.000 0.951 122 R CB -0.488 29.609 30.300 -0.339 0.000 0.851 122 R HN 0.420 nan 8.270 nan 0.000 0.434 123 F N 0.813 120.753 119.950 -0.016 0.000 2.146 123 F HA -0.082 4.447 4.527 0.003 0.000 0.298 123 F C 2.210 178.005 175.800 -0.008 0.000 1.096 123 F CA 0.752 58.745 58.000 -0.012 0.000 1.275 123 F CB -0.869 38.124 39.000 -0.012 0.000 1.008 123 F HN -0.045 nan 8.300 nan 0.000 0.480 124 L N -0.286 121.040 121.223 0.171 0.000 2.083 124 L HA -0.198 4.143 4.340 0.001 0.000 0.209 124 L C 2.291 179.201 176.870 0.066 0.000 1.083 124 L CA 1.393 56.290 54.840 0.095 0.000 0.752 124 L CB -0.600 41.495 42.059 0.060 0.000 0.899 124 L HN 0.184 nan 8.230 nan 0.000 0.433 125 E N -0.444 119.789 120.200 0.055 0.000 2.107 125 E HA -0.270 4.081 4.350 0.001 0.000 0.191 125 E C 2.105 178.734 176.600 0.047 0.000 0.982 125 E CA 0.942 57.364 56.400 0.037 0.000 0.809 125 E CB -0.038 29.673 29.700 0.019 0.000 0.756 125 E HN 0.489 nan 8.360 nan 0.000 0.459 126 Q N 1.073 120.918 119.800 0.075 0.000 2.079 126 Q HA -0.220 4.121 4.340 0.001 0.000 0.200 126 Q C 2.090 178.121 176.000 0.052 0.000 0.974 126 Q CA 1.352 57.197 55.803 0.071 0.000 0.840 126 Q CB 0.116 28.922 28.738 0.113 0.000 0.898 126 Q HN 0.276 nan 8.270 nan 0.000 0.430 127 Q N 0.188 120.023 119.800 0.059 0.000 2.084 127 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 127 Q C 2.036 178.052 176.000 0.026 0.000 0.978 127 Q CA 1.371 57.194 55.803 0.034 0.000 0.844 127 Q CB -0.211 28.549 28.738 0.036 0.000 0.898 127 Q HN 0.477 nan 8.270 nan 0.000 0.426 128 N N 1.203 119.921 118.700 0.030 0.000 2.120 128 N HA -0.227 4.514 4.740 0.001 0.000 0.188 128 N C 1.737 177.258 175.510 0.017 0.000 1.024 128 N CA 1.225 54.288 53.050 0.022 0.000 0.852 128 N CB 0.019 38.520 38.487 0.022 0.000 1.003 128 N HN 0.141 nan 8.380 nan 0.000 0.424 129 K N 0.312 120.724 120.400 0.019 0.000 2.063 129 K HA -0.099 4.222 4.320 0.001 0.000 0.208 129 K C 2.045 178.652 176.600 0.012 0.000 1.048 129 K CA 0.931 57.228 56.287 0.015 0.000 0.928 129 K CB 0.023 32.533 32.500 0.018 0.000 0.713 129 K HN 0.143 nan 8.250 nan 0.000 0.442 130 I N 1.478 122.055 120.570 0.012 0.000 2.353 130 I HA -0.206 3.965 4.170 0.001 0.000 0.248 130 I C 2.242 178.363 176.117 0.005 0.000 1.119 130 I CA 1.050 62.355 61.300 0.007 0.000 1.417 130 I CB -0.890 37.113 38.000 0.005 0.000 1.078 130 I HN 0.238 nan 8.210 nan 0.000 0.421 131 L N -0.001 121.226 121.223 0.007 0.000 2.083 131 L HA -0.202 4.138 4.340 0.001 0.000 0.209 131 L C 2.602 179.476 176.870 0.005 0.000 1.083 131 L CA 1.136 55.979 54.840 0.005 0.000 0.752 131 L CB -0.517 41.546 42.059 0.007 0.000 0.899 131 L HN 0.189 nan 8.230 nan 0.000 0.433 132 L N -0.490 120.737 121.223 0.007 0.000 2.046 132 L HA -0.192 4.149 4.340 0.001 0.000 0.208 132 L C 2.884 179.757 176.870 0.004 0.000 1.077 132 L CA 1.155 55.998 54.840 0.006 0.000 0.747 132 L CB -0.725 41.338 42.059 0.007 0.000 0.896 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 A N 0.030 122.853 122.820 0.005 0.000 1.902 133 A HA -0.206 4.114 4.320 0.001 0.000 0.217 133 A C 2.156 179.741 177.584 0.002 0.000 1.181 133 A CA 1.607 53.646 52.037 0.003 0.000 0.623 133 A CB -0.387 18.615 19.000 0.004 0.000 0.818 133 A HN 0.470 nan 8.150 nan 0.000 0.443 134 E N -0.736 119.465 120.200 0.002 0.000 2.072 134 E HA -0.161 4.190 4.350 0.001 0.000 0.191 134 E C 1.912 178.512 176.600 0.001 0.000 0.985 134 E CA 1.114 57.515 56.400 0.001 0.000 0.801 134 E CB -0.267 29.433 29.700 0.000 0.000 0.750 134 E HN 0.461 nan 8.360 nan 0.000 0.452 135 L N 1.694 122.918 121.223 0.002 0.000 2.131 135 L HA -0.162 4.178 4.340 0.001 0.000 0.210 135 L C 2.142 179.013 176.870 0.002 0.000 1.092 135 L CA 1.725 56.566 54.840 0.002 0.000 0.759 135 L CB -0.239 41.822 42.059 0.003 0.000 0.903 135 L HN 0.057 nan 8.230 nan 0.000 0.435 136 E N -1.073 119.128 120.200 0.002 0.000 2.118 136 E HA -0.272 4.078 4.350 0.001 0.000 0.195 136 E C 2.087 178.688 176.600 0.001 0.000 0.992 136 E CA 1.386 57.787 56.400 0.002 0.000 0.804 136 E CB -0.004 29.697 29.700 0.002 0.000 0.741 136 E HN 0.663 nan 8.360 nan 0.000 0.458 137 Q N -0.332 119.469 119.800 0.001 0.000 2.167 137 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 137 Q C 0.459 176.459 176.000 0.001 0.000 0.970 137 Q CA 0.330 56.133 55.803 0.001 0.000 0.855 137 Q CB 0.110 28.848 28.738 0.000 0.000 0.911 137 Q HN 0.145 nan 8.270 nan 0.000 0.438 138 L N 0.000 121.223 121.223 0.001 0.000 2.949 138 L HA 0.000 4.341 4.340 0.001 0.000 0.249 138 L CA 0.000 54.840 54.840 0.001 0.000 0.813 138 L CB 0.000 42.059 42.059 0.000 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502