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 1zoq_1_C DATA FIRST_RESID 2065 DATA SEQUENCE SALQDLLRTL KSPSSPQQQQ QVLNILKSNP QLMAAFIKQR TAKYVAN 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 2065 S HA 0.000 nan 4.470 nan 0.000 0.327 2065 S C 0.000 174.593 174.600 -0.012 0.000 1.055 2065 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2065 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2066 A N 2.238 125.053 122.820 -0.009 0.000 1.930 2066 A HA 0.305 4.624 4.320 -0.000 0.000 0.215 2066 A C 1.791 179.360 177.584 -0.025 0.000 1.176 2066 A CA 1.079 53.110 52.037 -0.009 0.000 0.632 2066 A CB -0.481 18.521 19.000 0.003 0.000 0.819 2066 A HN 0.456 nan 8.150 nan 0.000 0.445 2067 L N -0.576 120.632 121.223 -0.025 0.000 2.109 2067 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 2067 L C 2.579 179.419 176.870 -0.050 0.000 1.086 2067 L CA 1.620 56.436 54.840 -0.041 0.000 0.760 2067 L CB -1.657 40.386 42.059 -0.026 0.000 0.910 2067 L HN 0.370 nan 8.230 nan 0.000 0.437 2068 Q N 0.080 119.858 119.800 -0.036 0.000 2.084 2068 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 2068 Q C 1.907 177.881 176.000 -0.043 0.000 0.978 2068 Q CA 1.422 57.205 55.803 -0.035 0.000 0.844 2068 Q CB -0.174 28.550 28.738 -0.023 0.000 0.898 2068 Q HN 0.425 nan 8.270 nan 0.000 0.426 2069 D N -0.509 119.866 120.400 -0.042 0.000 2.219 2069 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 2069 D C 1.746 178.003 176.300 -0.071 0.000 0.970 2069 D CA 0.660 54.633 54.000 -0.044 0.000 0.851 2069 D CB 0.070 40.851 40.800 -0.031 0.000 0.943 2069 D HN 0.262 nan 8.370 nan 0.000 0.488 2070 L N 0.215 121.376 121.223 -0.103 0.000 2.044 2070 L HA -0.087 4.252 4.340 -0.000 0.000 0.205 2070 L C 2.524 179.304 176.870 -0.151 0.000 1.075 2070 L CA 0.603 55.337 54.840 -0.176 0.000 0.747 2070 L CB -0.228 41.677 42.059 -0.258 0.000 0.903 2070 L HN 0.000 nan 8.230 nan 0.000 0.435 2071 L N -0.522 120.636 121.223 -0.110 0.000 2.093 2071 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 2071 L C 2.724 179.556 176.870 -0.063 0.000 1.085 2071 L CA 0.926 55.717 54.840 -0.082 0.000 0.755 2071 L CB -0.550 41.473 42.059 -0.060 0.000 0.904 2071 L HN 0.258 nan 8.230 nan 0.000 0.435 2072 R N 0.531 120.998 120.500 -0.054 0.000 2.117 2072 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 2072 R C 1.961 178.236 176.300 -0.041 0.000 1.143 2072 R CA 2.200 58.276 56.100 -0.040 0.000 0.968 2072 R CB -1.176 29.103 30.300 -0.034 0.000 0.863 2072 R HN 0.168 nan 8.270 nan 0.000 0.444 2073 T N 1.432 115.953 114.554 -0.055 0.000 2.946 2073 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 2073 T C 0.373 175.047 174.700 -0.043 0.000 1.104 2073 T CA 0.519 62.587 62.100 -0.052 0.000 1.114 2073 T CB -0.155 68.667 68.868 -0.077 0.000 0.867 2073 T HN 0.046 nan 8.240 nan 0.000 0.513 2074 L N 2.809 124.004 121.223 -0.046 0.000 2.699 2074 L HA 0.045 4.385 4.340 -0.000 0.000 0.283 2074 L C 0.956 177.813 176.870 -0.023 0.000 1.166 2074 L CA 0.738 55.557 54.840 -0.034 0.000 1.043 2074 L CB -0.092 41.946 42.059 -0.034 0.000 1.369 2074 L HN 0.101 nan 8.230 nan 0.000 0.462 2075 K N 1.253 121.643 120.400 -0.017 0.000 2.551 2075 K HA 0.110 4.429 4.320 -0.000 0.000 0.204 2075 K C 0.558 177.153 176.600 -0.009 0.000 1.033 2075 K CA 0.030 56.310 56.287 -0.012 0.000 1.187 2075 K CB 0.468 32.963 32.500 -0.008 0.000 0.900 2075 K HN 0.396 nan 8.250 nan 0.000 0.499 2076 S N 0.841 116.535 115.700 -0.010 0.000 2.632 2076 S HA 0.629 5.099 4.470 -0.000 0.000 0.289 2076 S C -2.714 171.881 174.600 -0.008 0.000 1.115 2076 S CA -1.325 56.870 58.200 -0.007 0.000 0.889 2076 S CB 1.396 64.593 63.200 -0.005 0.000 1.116 2076 S HN -0.112 nan 8.310 nan 0.000 0.486 2077 P HA 0.474 nan 4.420 nan 0.000 0.274 2077 P C -0.700 176.596 177.300 -0.006 0.000 1.246 2077 P CA -0.258 62.839 63.100 -0.006 0.000 0.795 2077 P CB 1.012 32.709 31.700 -0.004 0.000 1.006 2078 S N -1.022 114.673 115.700 -0.007 0.000 3.813 2078 S HA 0.773 5.243 4.470 -0.000 0.000 0.309 2078 S C -0.772 173.825 174.600 -0.006 0.000 1.136 2078 S CA -0.237 57.959 58.200 -0.007 0.000 1.190 2078 S CB 0.728 63.922 63.200 -0.010 0.000 1.582 2078 S HN 0.706 nan 8.310 nan 0.000 0.647 2079 S N -0.401 115.295 115.700 -0.006 0.000 2.587 2079 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 2079 S C -2.925 171.672 174.600 -0.006 0.000 1.154 2079 S CA -0.836 57.361 58.200 -0.005 0.000 0.824 2079 S CB 0.782 63.980 63.200 -0.003 0.000 1.118 2079 S HN 0.340 nan 8.310 nan 0.000 0.462 2080 P HA -0.024 nan 4.420 nan 0.000 0.218 2080 P C 1.153 178.451 177.300 -0.005 0.000 1.149 2080 P CA 1.281 64.378 63.100 -0.005 0.000 0.817 2080 P CB 0.051 31.748 31.700 -0.004 0.000 0.785 2081 Q N -0.628 119.170 119.800 -0.003 0.000 2.079 2081 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 2081 Q C 2.301 178.300 176.000 -0.001 0.000 0.974 2081 Q CA 1.427 57.229 55.803 -0.002 0.000 0.840 2081 Q CB -1.015 27.723 28.738 -0.001 0.000 0.898 2081 Q HN 0.363 nan 8.270 nan 0.000 0.430 2082 Q N 0.305 120.103 119.800 -0.002 0.000 2.084 2082 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 2082 Q C 2.113 178.110 176.000 -0.005 0.000 0.978 2082 Q CA 1.611 57.413 55.803 -0.002 0.000 0.844 2082 Q CB 0.002 28.738 28.738 -0.003 0.000 0.898 2082 Q HN 0.503 nan 8.270 nan 0.000 0.426 2083 Q N -0.227 119.568 119.800 -0.008 0.000 2.124 2083 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 2083 Q C 2.039 178.033 176.000 -0.010 0.000 0.977 2083 Q CA 1.697 57.492 55.803 -0.013 0.000 0.850 2083 Q CB 0.050 28.779 28.738 -0.015 0.000 0.901 2083 Q HN 0.252 nan 8.270 nan 0.000 0.429 2084 Q N 0.339 120.135 119.800 -0.005 0.000 2.119 2084 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 2084 Q C 1.677 177.678 176.000 0.001 0.000 0.972 2084 Q CA 1.805 57.606 55.803 -0.003 0.000 0.847 2084 Q CB 0.065 28.802 28.738 -0.001 0.000 0.903 2084 Q HN 0.477 nan 8.270 nan 0.000 0.433 2085 Q N -1.169 118.633 119.800 0.002 0.000 2.230 2085 Q HA -0.048 4.291 4.340 -0.000 0.000 0.202 2085 Q C 1.970 177.977 176.000 0.010 0.000 0.963 2085 Q CA 1.247 57.054 55.803 0.007 0.000 0.866 2085 Q CB 0.209 28.951 28.738 0.007 0.000 0.931 2085 Q HN 0.217 nan 8.270 nan 0.000 0.452 2086 V N 0.764 120.682 119.914 0.006 0.000 2.379 2086 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 2086 V C 2.048 178.149 176.094 0.011 0.000 1.044 2086 V CA 1.373 63.678 62.300 0.009 0.000 1.036 2086 V CB -0.361 31.457 31.823 -0.009 0.000 0.664 2086 V HN 0.351 nan 8.190 nan 0.000 0.453 2087 L N 0.090 121.314 121.223 0.002 0.000 2.131 2087 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 2087 L C 2.202 179.080 176.870 0.014 0.000 1.092 2087 L CA 1.787 56.630 54.840 0.004 0.000 0.759 2087 L CB -0.756 41.302 42.059 -0.002 0.000 0.903 2087 L HN 0.458 nan 8.230 nan 0.000 0.435 2088 N N 0.157 118.865 118.700 0.013 0.000 2.142 2088 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 2088 N C 1.949 177.472 175.510 0.023 0.000 1.023 2088 N CA 0.922 53.981 53.050 0.016 0.000 0.852 2088 N CB -0.016 38.478 38.487 0.012 0.000 0.998 2088 N HN 0.245 nan 8.380 nan 0.000 0.424 2089 I N 1.139 121.726 120.570 0.029 0.000 2.286 2089 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 2089 I C 1.951 178.097 176.117 0.049 0.000 1.115 2089 I CA 0.959 62.282 61.300 0.038 0.000 1.392 2089 I CB -0.162 37.866 38.000 0.047 0.000 1.065 2089 I HN 0.164 nan 8.210 nan 0.000 0.418 2090 L N 0.494 121.751 121.223 0.058 0.000 2.093 2090 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 2090 L C 2.599 179.499 176.870 0.050 0.000 1.085 2090 L CA 1.344 56.227 54.840 0.072 0.000 0.755 2090 L CB -0.518 41.585 42.059 0.074 0.000 0.904 2090 L HN 0.205 nan 8.230 nan 0.000 0.435 2091 K N 0.236 120.657 120.400 0.034 0.000 2.148 2091 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 2091 K C 1.978 178.592 176.600 0.023 0.000 1.050 2091 K CA 1.586 57.888 56.287 0.025 0.000 0.942 2091 K CB 0.072 32.583 32.500 0.018 0.000 0.724 2091 K HN 0.337 nan 8.250 nan 0.000 0.446 2092 S N -0.419 115.295 115.700 0.023 0.000 2.575 2092 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 2092 S C 0.311 174.922 174.600 0.019 0.000 0.966 2092 S CA -0.421 57.790 58.200 0.019 0.000 0.911 2092 S CB 0.129 63.339 63.200 0.016 0.000 0.780 2092 S HN 0.206 nan 8.310 nan 0.000 0.514 2093 N N 2.159 120.874 118.700 0.026 0.000 2.703 2093 N HA 0.196 4.936 4.740 -0.000 0.000 0.283 2093 N C -2.395 173.131 175.510 0.027 0.000 1.851 2093 N CA -1.034 52.029 53.050 0.023 0.000 0.826 2093 N CB 1.593 40.095 38.487 0.025 0.000 1.239 2093 N HN 0.240 nan 8.380 nan 0.000 0.495 2094 P HA -0.258 nan 4.420 nan 0.000 0.217 2094 P C 1.443 178.754 177.300 0.020 0.000 1.148 2094 P CA 1.498 64.614 63.100 0.026 0.000 0.834 2094 P CB 0.353 32.064 31.700 0.018 0.000 0.783 2095 Q N -0.212 119.591 119.800 0.005 0.000 2.291 2095 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 2095 Q C 2.172 178.155 176.000 -0.028 0.000 0.970 2095 Q CA 0.945 56.742 55.803 -0.010 0.000 0.876 2095 Q CB -1.348 27.380 28.738 -0.017 0.000 0.935 2095 Q HN 0.317 nan 8.270 nan 0.000 0.455 2096 L N -0.339 120.873 121.223 -0.020 0.000 2.095 2096 L HA -0.042 4.298 4.340 -0.000 0.000 0.204 2096 L C 2.399 179.269 176.870 0.000 0.000 1.080 2096 L CA 1.157 55.960 54.840 -0.063 0.000 0.759 2096 L CB -0.105 41.947 42.059 -0.011 0.000 0.914 2096 L HN 0.266 nan 8.230 nan 0.000 0.439 2097 M N 0.093 119.757 119.600 0.107 0.000 2.213 2097 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 2097 M C 2.083 178.460 176.300 0.128 0.000 1.062 2097 M CA 1.992 57.402 55.300 0.184 0.000 1.105 2097 M CB -0.453 32.218 32.600 0.118 0.000 1.385 2097 M HN 0.242 nan 8.290 nan 0.000 0.417 2098 A N -0.537 122.315 122.820 0.054 0.000 1.930 2098 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 2098 A C 2.326 179.918 177.584 0.015 0.000 1.175 2098 A CA 1.654 53.710 52.037 0.032 0.000 0.627 2098 A CB -1.216 17.790 19.000 0.009 0.000 0.815 2098 A HN 0.605 nan 8.150 nan 0.000 0.443 2099 A N -1.086 121.707 122.820 -0.045 0.000 1.898 2099 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 2099 A C 2.000 179.547 177.584 -0.063 0.000 1.181 2099 A CA 1.230 53.202 52.037 -0.108 0.000 0.620 2099 A CB -0.742 18.114 19.000 -0.239 0.000 0.819 2099 A HN 0.497 nan 8.150 nan 0.000 0.442 2100 F N -0.063 119.891 119.950 0.007 0.000 2.171 2100 F HA -0.120 4.407 4.527 0.000 0.000 0.300 2100 F C 2.156 177.961 175.800 0.008 0.000 1.090 2100 F CA 1.010 59.014 58.000 0.007 0.000 1.293 2100 F CB -0.163 38.840 39.000 0.005 0.000 1.013 2100 F HN 0.142 nan 8.300 nan 0.000 0.486 2101 I N 0.006 120.691 120.570 0.192 0.000 2.353 2101 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 2101 I C 2.451 178.614 176.117 0.077 0.000 1.119 2101 I CA 1.252 62.618 61.300 0.110 0.000 1.417 2101 I CB -0.385 37.662 38.000 0.078 0.000 1.078 2101 I HN 0.082 nan 8.210 nan 0.000 0.421 2102 K N 1.107 121.543 120.400 0.061 0.000 2.155 2102 K HA -0.220 4.099 4.320 -0.000 0.000 0.203 2102 K C 2.182 178.812 176.600 0.049 0.000 1.052 2102 K CA 1.172 57.483 56.287 0.040 0.000 0.948 2102 K CB -0.033 32.479 32.500 0.019 0.000 0.728 2102 K HN 0.313 nan 8.250 nan 0.000 0.448 2103 Q N 0.827 120.663 119.800 0.062 0.000 2.224 2103 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 2103 Q C 2.033 178.081 176.000 0.080 0.000 0.970 2103 Q CA 1.048 56.892 55.803 0.068 0.000 0.865 2103 Q CB -0.057 28.729 28.738 0.079 0.000 0.922 2103 Q HN 0.232 nan 8.270 nan 0.000 0.445 2104 R N 0.089 120.643 120.500 0.089 0.000 2.159 2104 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 2104 R C 1.034 177.368 176.300 0.057 0.000 1.131 2104 R CA 1.817 57.960 56.100 0.072 0.000 0.982 2104 R CB 0.033 30.373 30.300 0.067 0.000 0.868 2104 R HN 0.460 nan 8.270 nan 0.000 0.453 2105 T N -4.974 109.614 114.554 0.057 0.000 3.231 2105 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 2105 T C 1.070 175.813 174.700 0.071 0.000 1.001 2105 T CA 0.090 62.223 62.100 0.056 0.000 0.920 2105 T CB 1.133 70.027 68.868 0.043 0.000 1.140 2105 T HN 0.151 nan 8.240 nan 0.000 0.525 2106 A N 1.517 124.383 122.820 0.077 0.000 2.015 2106 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 2106 A C 1.157 178.837 177.584 0.159 0.000 1.163 2106 A CA 0.622 52.721 52.037 0.103 0.000 0.646 2106 A CB -0.371 18.676 19.000 0.079 0.000 0.806 2106 A HN 0.394 nan 8.150 nan 0.000 0.448 2107 K N 0.445 120.910 120.400 0.109 0.000 2.412 2107 K HA 0.338 4.658 4.320 -0.000 0.000 0.284 2107 K C -0.651 176.038 176.600 0.148 0.000 1.046 2107 K CA 0.480 56.817 56.287 0.082 0.000 0.999 2107 K CB -0.085 32.436 32.500 0.035 0.000 0.941 2107 K HN 0.563 nan 8.250 nan 0.000 0.474 2108 Y N -1.208 119.096 120.300 0.006 0.000 2.571 2108 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 2108 Y C -1.085 174.818 175.900 0.004 0.000 1.076 2108 Y CA -1.566 56.537 58.100 0.005 0.000 1.029 2108 Y CB 0.866 39.329 38.460 0.004 0.000 1.308 2108 Y HN 0.058 nan 8.280 nan 0.000 0.461 2109 V N 4.078 123.990 119.914 -0.004 0.000 2.387 2109 V HA 0.575 4.695 4.120 -0.000 0.000 0.260 2109 V C 0.724 176.788 176.094 -0.051 0.000 1.054 2109 V CA 0.390 62.636 62.300 -0.089 0.000 0.967 2109 V CB -0.496 31.333 31.823 0.009 0.000 1.036 2109 V HN 1.015 nan 8.190 nan 0.000 0.481 2110 A N 4.838 127.497 122.820 -0.270 0.000 2.450 2110 A HA 0.662 4.982 4.320 -0.000 0.000 0.281 2110 A C 0.638 178.225 177.584 0.005 0.000 1.372 2110 A CA -0.415 51.587 52.037 -0.058 0.000 0.886 2110 A CB -0.065 18.817 19.000 -0.196 0.000 1.462 2110 A HN 0.852 nan 8.150 nan 0.000 0.514 2111 N N 0.000 118.722 118.700 0.036 0.000 0.000 2111 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 2111 N CA 0.000 53.064 53.050 0.024 0.000 0.000 2111 N CB 0.000 38.486 38.487 -0.001 0.000 0.000 2111 N HN 0.000 nan 8.380 nan 0.000 0.000