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 2o1j_1_D DATA FIRST_RESID 95 DATA SEQUENCE IETQMDRVVK EMRRQLEMID KLTTREIEQV ELLKRIYDKL TVR 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 95 I HA 0.000 nan 4.170 nan 0.000 0.288 95 I C 0.000 176.117 176.117 -0.000 0.000 1.063 95 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 96 E N 0.604 120.804 120.200 -0.000 0.000 2.219 96 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 96 E C 2.251 178.851 176.600 -0.000 0.000 0.998 96 E CA 3.604 60.004 56.400 -0.000 0.000 0.818 96 E CB -1.873 27.827 29.700 -0.000 0.000 0.741 96 E HN 2.604 nan 8.360 nan 0.000 0.477 97 T N -0.580 113.974 114.554 -0.000 0.000 2.607 97 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 97 T C 2.473 177.173 174.700 -0.000 0.000 1.049 97 T CA 3.710 65.809 62.100 -0.000 0.000 1.162 97 T CB -0.798 68.070 68.868 -0.000 0.000 0.863 97 T HN 0.690 nan 8.240 nan 0.000 0.424 98 Q N 0.017 119.816 119.800 -0.000 0.000 2.187 98 Q HA 0.373 4.713 4.340 -0.000 0.000 0.199 98 Q C 2.355 178.355 176.000 -0.000 0.000 0.957 98 Q CA 1.586 57.389 55.803 -0.000 0.000 0.857 98 Q CB -0.620 28.118 28.738 -0.000 0.000 0.929 98 Q HN 0.883 nan 8.270 nan 0.000 0.453 99 M N 0.382 119.982 119.600 -0.000 0.000 2.149 99 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 99 M C 1.621 177.921 176.300 -0.000 0.000 1.064 99 M CA 2.379 57.679 55.300 -0.000 0.000 1.102 99 M CB -0.033 32.567 32.600 -0.000 0.000 1.369 99 M HN 0.435 nan 8.290 nan 0.000 0.408 100 D N 0.267 120.667 120.400 -0.000 0.000 2.104 100 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 100 D C 2.313 178.613 176.300 -0.000 0.000 0.994 100 D CA 2.323 56.323 54.000 -0.000 0.000 0.830 100 D CB -0.097 40.703 40.800 -0.000 0.000 0.959 100 D HN 0.481 nan 8.370 nan 0.000 0.452 101 R N 0.784 121.283 120.500 -0.000 0.000 2.113 101 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 101 R C 2.762 179.062 176.300 -0.000 0.000 1.129 101 R CA 2.004 58.104 56.100 -0.000 0.000 0.915 101 R CB -1.561 28.738 30.300 -0.000 0.000 0.837 101 R HN 0.185 nan 8.270 nan 0.000 0.430 102 V N 0.943 120.856 119.914 -0.000 0.000 2.265 102 V HA -0.366 3.754 4.120 -0.000 0.000 0.259 102 V C 2.632 178.726 176.094 -0.000 0.000 1.084 102 V CA 2.641 64.941 62.300 -0.000 0.000 1.076 102 V CB -0.821 31.002 31.823 -0.000 0.000 0.680 102 V HN 0.530 nan 8.190 nan 0.000 0.452 103 V N -0.267 119.647 119.914 -0.000 0.000 2.453 103 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 103 V C 2.753 178.846 176.094 -0.000 0.000 1.048 103 V CA 2.300 64.600 62.300 -0.000 0.000 1.049 103 V CB -1.376 30.447 31.823 -0.000 0.000 0.672 103 V HN 0.703 nan 8.190 nan 0.000 0.457 104 K N 0.867 121.267 120.400 -0.000 0.000 1.971 104 K HA -0.267 4.053 4.320 -0.000 0.000 0.221 104 K C 2.316 178.915 176.600 -0.000 0.000 1.050 104 K CA 2.554 58.841 56.287 -0.000 0.000 0.967 104 K CB -1.637 30.863 32.500 -0.000 0.000 0.733 104 K HN 0.637 nan 8.250 nan 0.000 0.445 105 E N 0.486 120.686 120.200 -0.000 0.000 2.331 105 E HA -0.042 4.308 4.350 -0.000 0.000 0.199 105 E C 2.025 178.625 176.600 -0.000 0.000 1.008 105 E CA 1.576 57.975 56.400 -0.000 0.000 0.843 105 E CB -0.608 29.092 29.700 -0.000 0.000 0.761 105 E HN 0.664 nan 8.360 nan 0.000 0.507 106 M N -0.698 118.901 119.600 -0.000 0.000 2.123 106 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 106 M C 2.980 179.280 176.300 -0.000 0.000 1.069 106 M CA 2.071 57.371 55.300 -0.001 0.000 1.133 106 M CB 0.027 32.627 32.600 -0.001 0.000 1.356 106 M HN 0.488 nan 8.290 nan 0.000 0.415 107 R N 0.249 120.749 120.500 -0.000 0.000 2.235 107 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 107 R C 1.738 178.038 176.300 -0.000 0.000 1.059 107 R CA 1.612 57.712 56.100 -0.000 0.000 0.997 107 R CB -1.294 29.006 30.300 -0.000 0.000 0.884 107 R HN 0.468 nan 8.270 nan 0.000 0.462 108 R N 0.304 120.804 120.500 -0.000 0.000 2.066 108 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 108 R C 2.325 178.625 176.300 -0.000 0.000 1.131 108 R CA 1.923 58.023 56.100 -0.000 0.000 0.955 108 R CB -0.167 30.133 30.300 -0.000 0.000 0.851 108 R HN 0.614 nan 8.270 nan 0.000 0.432 109 Q N 0.002 119.801 119.800 -0.000 0.000 2.226 109 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 109 Q C 2.043 178.043 176.000 -0.001 0.000 0.975 109 Q CA 1.199 57.002 55.803 -0.001 0.000 0.866 109 Q CB 0.059 28.797 28.738 -0.001 0.000 0.915 109 Q HN 0.428 nan 8.270 nan 0.000 0.440 110 L N 0.447 121.670 121.223 -0.001 0.000 2.240 110 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 110 L C 2.104 178.974 176.870 -0.000 0.000 1.106 110 L CA 0.516 55.356 54.840 -0.001 0.000 0.793 110 L CB -0.240 41.819 42.059 -0.001 0.000 0.927 110 L HN 0.189 nan 8.230 nan 0.000 0.446 111 E N -0.040 120.160 120.200 -0.000 0.000 2.106 111 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 111 E C 2.109 178.709 176.600 -0.000 0.000 0.984 111 E CA 1.226 57.626 56.400 -0.000 0.000 0.806 111 E CB -0.193 29.507 29.700 -0.000 0.000 0.750 111 E HN 0.465 nan 8.360 nan 0.000 0.458 112 M N 0.695 120.295 119.600 -0.000 0.000 2.126 112 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 112 M C 2.360 178.660 176.300 -0.000 0.000 1.073 112 M CA 1.554 56.854 55.300 -0.000 0.000 1.103 112 M CB -0.240 32.360 32.600 -0.000 0.000 1.284 112 M HN 0.009 nan 8.290 nan 0.000 0.420 113 I N -0.378 120.191 120.570 -0.001 0.000 2.315 113 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 113 I C 1.773 177.889 176.117 -0.001 0.000 1.125 113 I CA 1.481 62.780 61.300 -0.001 0.000 1.392 113 I CB -1.006 36.993 38.000 -0.001 0.000 1.065 113 I HN 0.412 nan 8.210 nan 0.000 0.424 114 D N 1.235 121.634 120.400 -0.001 0.000 2.117 114 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 114 D C 2.223 178.523 176.300 -0.000 0.000 0.982 114 D CA 1.281 55.281 54.000 -0.000 0.000 0.828 114 D CB 0.092 40.892 40.800 -0.000 0.000 0.967 114 D HN 0.133 nan 8.370 nan 0.000 0.464 115 K N -0.579 119.821 120.400 -0.000 0.000 2.148 115 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 115 K C 1.830 178.430 176.600 0.000 0.000 1.050 115 K CA 0.369 56.656 56.287 0.000 0.000 0.942 115 K CB -0.047 32.453 32.500 0.000 0.000 0.724 115 K HN 0.148 nan 8.250 nan 0.000 0.446 116 L N 0.935 122.158 121.223 -0.000 0.000 2.007 116 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 116 L C 1.944 178.814 176.870 -0.001 0.000 1.073 116 L CA 1.978 56.817 54.840 -0.001 0.000 0.744 116 L CB -1.026 41.032 42.059 -0.001 0.000 0.898 116 L HN 0.060 nan 8.230 nan 0.000 0.435 117 T N -0.753 113.801 114.554 -0.001 0.000 2.653 117 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 117 T C 1.702 176.402 174.700 -0.000 0.000 1.035 117 T CA 2.208 64.308 62.100 -0.001 0.000 1.154 117 T CB -0.723 68.144 68.868 -0.001 0.000 0.862 117 T HN 0.425 nan 8.240 nan 0.000 0.441 118 T N 0.974 115.528 114.554 0.000 0.000 2.946 118 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 118 T C 2.028 176.729 174.700 0.001 0.000 1.104 118 T CA 0.972 63.072 62.100 0.001 0.000 1.114 118 T CB -0.099 68.770 68.868 0.001 0.000 0.867 118 T HN 0.354 nan 8.240 nan 0.000 0.513 119 R N 0.164 120.664 120.500 0.001 0.000 2.175 119 R HA 0.166 4.506 4.340 -0.000 0.000 0.202 119 R C 2.248 178.548 176.300 0.001 0.000 1.018 119 R CA 0.428 56.528 56.100 0.001 0.000 1.029 119 R CB 0.247 30.547 30.300 0.001 0.000 0.959 119 R HN 0.367 nan 8.270 nan 0.000 0.480 120 E N 0.680 120.880 120.200 -0.000 0.000 2.427 120 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 120 E C 1.648 178.248 176.600 -0.001 0.000 1.028 120 E CA 0.519 56.919 56.400 -0.001 0.000 0.864 120 E CB 0.286 29.985 29.700 -0.002 0.000 0.813 120 E HN 0.370 nan 8.360 nan 0.000 0.514 121 I N 1.137 121.707 120.570 0.000 0.000 2.193 121 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 121 I C 2.038 178.157 176.117 0.003 0.000 1.084 121 I CA 1.199 62.499 61.300 0.001 0.000 1.365 121 I CB -0.406 37.595 38.000 0.001 0.000 1.064 121 I HN 0.073 nan 8.210 nan 0.000 0.410 122 E N 0.629 120.831 120.200 0.003 0.000 2.219 122 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 122 E C 2.145 178.748 176.600 0.006 0.000 0.998 122 E CA 1.068 57.471 56.400 0.005 0.000 0.818 122 E CB -0.100 29.603 29.700 0.004 0.000 0.741 122 E HN 0.530 nan 8.360 nan 0.000 0.477 123 Q N -0.042 119.761 119.800 0.004 0.000 2.084 123 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 123 Q C 2.211 178.215 176.000 0.006 0.000 0.978 123 Q CA 1.062 56.868 55.803 0.005 0.000 0.844 123 Q CB 0.121 28.860 28.738 0.002 0.000 0.898 123 Q HN 0.143 nan 8.270 nan 0.000 0.426 124 V N 0.942 120.858 119.914 0.004 0.000 2.809 124 V HA -0.190 3.929 4.120 -0.000 0.000 0.256 124 V C 1.599 177.700 176.094 0.011 0.000 1.080 124 V CA 1.558 63.859 62.300 0.003 0.000 1.102 124 V CB -0.228 31.594 31.823 -0.001 0.000 0.705 124 V HN 0.349 nan 8.190 nan 0.000 0.475 125 E N -0.347 119.860 120.200 0.012 0.000 2.216 125 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 125 E C 2.118 178.732 176.600 0.023 0.000 0.988 125 E CA 0.693 57.103 56.400 0.017 0.000 0.834 125 E CB 0.039 29.747 29.700 0.013 0.000 0.772 125 E HN 0.491 nan 8.360 nan 0.000 0.479 126 L N 0.376 121.611 121.223 0.020 0.000 2.209 126 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 126 L C 2.193 179.084 176.870 0.035 0.000 1.094 126 L CA 0.415 55.270 54.840 0.024 0.000 0.790 126 L CB -0.012 42.057 42.059 0.018 0.000 0.932 126 L HN 0.126 nan 8.230 nan 0.000 0.447 127 L N -0.506 120.736 121.223 0.033 0.000 2.044 127 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 127 L C 2.575 179.495 176.870 0.084 0.000 1.075 127 L CA 1.280 56.147 54.840 0.046 0.000 0.747 127 L CB -0.360 41.708 42.059 0.016 0.000 0.903 127 L HN 0.129 nan 8.230 nan 0.000 0.435 128 K N -0.278 120.164 120.400 0.069 0.000 2.000 128 K HA -0.289 4.031 4.320 -0.000 0.000 0.218 128 K C 2.264 178.938 176.600 0.123 0.000 1.053 128 K CA 1.825 58.177 56.287 0.108 0.000 0.946 128 K CB -0.318 32.222 32.500 0.067 0.000 0.723 128 K HN -0.014 nan 8.250 nan 0.000 0.446 129 R N 1.409 121.951 120.500 0.071 0.000 2.117 129 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 129 R C 1.946 178.273 176.300 0.046 0.000 1.143 129 R CA 1.370 57.498 56.100 0.047 0.000 0.968 129 R CB -0.544 29.774 30.300 0.030 0.000 0.863 129 R HN 0.277 nan 8.270 nan 0.000 0.444 130 I N -1.092 119.518 120.570 0.066 0.000 2.193 130 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 130 I C 1.856 178.028 176.117 0.091 0.000 1.084 130 I CA 1.195 62.533 61.300 0.063 0.000 1.365 130 I CB -0.379 37.660 38.000 0.065 0.000 1.064 130 I HN 0.169 nan 8.210 nan 0.000 0.410 131 Y N 1.935 122.235 120.300 -0.000 0.000 2.274 131 Y HA -0.297 4.253 4.550 -0.000 0.000 0.290 131 Y C 2.042 177.942 175.900 -0.000 0.000 1.145 131 Y CA 1.595 59.694 58.100 -0.000 0.000 1.203 131 Y CB -0.352 38.108 38.460 -0.000 0.000 0.984 131 Y HN 0.233 nan 8.280 nan 0.000 0.533 132 D N 0.020 120.383 120.400 -0.061 0.000 2.117 132 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 132 D C 2.005 178.210 176.300 -0.157 0.000 0.982 132 D CA 1.290 55.200 54.000 -0.150 0.000 0.828 132 D CB -0.174 40.605 40.800 -0.035 0.000 0.967 132 D HN 0.358 nan 8.370 nan 0.000 0.464 133 K N 0.298 120.646 120.400 -0.087 0.000 2.152 133 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 133 K C 2.241 178.786 176.600 -0.092 0.000 1.048 133 K CA 0.700 56.947 56.287 -0.067 0.000 0.933 133 K CB -0.125 32.356 32.500 -0.031 0.000 0.721 133 K HN 0.227 nan 8.250 nan 0.000 0.447 134 L N -0.239 120.907 121.223 -0.128 0.000 2.049 134 L HA -0.074 4.266 4.340 -0.000 0.000 0.203 134 L C 2.330 179.100 176.870 -0.167 0.000 1.074 134 L CA 0.975 55.742 54.840 -0.122 0.000 0.749 134 L CB -1.051 40.948 42.059 -0.100 0.000 0.907 134 L HN -0.001 nan 8.230 nan 0.000 0.439 135 T N -0.168 114.206 114.554 -0.301 0.000 2.931 135 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 135 T C 1.657 176.268 174.700 -0.149 0.000 1.133 135 T CA 1.067 63.002 62.100 -0.276 0.000 1.115 135 T CB -0.158 68.475 68.868 -0.391 0.000 0.808 135 T HN 0.101 nan 8.240 nan 0.000 0.561 136 V N -0.267 119.576 119.914 -0.118 0.000 2.599 136 V HA 0.228 4.348 4.120 -0.000 0.000 0.237 136 V C 1.953 178.014 176.094 -0.055 0.000 1.081 136 V CA 1.115 63.370 62.300 -0.075 0.000 1.107 136 V CB -0.421 31.365 31.823 -0.063 0.000 0.808 136 V HN 0.529 nan 8.190 nan 0.000 0.486 137 R N 0.000 120.469 120.500 -0.052 0.000 2.786 137 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 137 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 137 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535