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_D 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 0.000 174.591 174.600 -0.015 0.000 1.055 2065 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2065 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2066 A N 1.808 124.619 122.820 -0.014 0.000 1.935 2066 A HA 0.371 4.691 4.320 0.000 0.000 0.214 2066 A C 1.812 179.375 177.584 -0.035 0.000 1.178 2066 A CA 1.027 53.054 52.037 -0.015 0.000 0.640 2066 A CB -0.596 18.402 19.000 -0.003 0.000 0.825 2066 A HN 0.508 nan 8.150 nan 0.000 0.447 2067 L N -1.113 120.089 121.223 -0.035 0.000 2.109 2067 L HA -0.168 4.172 4.340 0.000 0.000 0.207 2067 L C 2.734 179.568 176.870 -0.060 0.000 1.086 2067 L CA 1.045 55.853 54.840 -0.054 0.000 0.760 2067 L CB -0.467 41.569 42.059 -0.038 0.000 0.910 2067 L HN 0.277 nan 8.230 nan 0.000 0.437 2068 Q N -0.018 119.757 119.800 -0.042 0.000 2.124 2068 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 2068 Q C 1.864 177.837 176.000 -0.045 0.000 0.977 2068 Q CA 1.394 57.174 55.803 -0.039 0.000 0.850 2068 Q CB -0.274 28.448 28.738 -0.026 0.000 0.901 2068 Q HN 0.383 nan 8.270 nan 0.000 0.429 2069 D N -0.512 119.861 120.400 -0.045 0.000 2.117 2069 D HA -0.105 4.535 4.640 0.000 0.000 0.198 2069 D C 1.828 178.086 176.300 -0.070 0.000 0.982 2069 D CA 0.709 54.682 54.000 -0.045 0.000 0.828 2069 D CB 0.022 40.803 40.800 -0.032 0.000 0.967 2069 D HN 0.244 nan 8.370 nan 0.000 0.464 2070 L N 0.426 121.584 121.223 -0.108 0.000 2.017 2070 L HA -0.146 4.194 4.340 0.000 0.000 0.208 2070 L C 2.629 179.410 176.870 -0.149 0.000 1.073 2070 L CA 0.698 55.429 54.840 -0.182 0.000 0.745 2070 L CB -0.326 41.553 42.059 -0.300 0.000 0.894 2070 L HN 0.041 nan 8.230 nan 0.000 0.432 2071 L N -0.742 120.412 121.223 -0.115 0.000 2.012 2071 L HA -0.235 4.105 4.340 0.000 0.000 0.210 2071 L C 2.756 179.590 176.870 -0.061 0.000 1.073 2071 L CA 1.309 56.099 54.840 -0.084 0.000 0.748 2071 L CB -0.564 41.457 42.059 -0.064 0.000 0.891 2071 L HN 0.219 nan 8.230 nan 0.000 0.431 2072 R N -0.621 119.848 120.500 -0.051 0.000 2.200 2072 R HA -0.124 4.216 4.340 0.000 0.000 0.234 2072 R C 2.046 178.326 176.300 -0.034 0.000 1.127 2072 R CA 1.584 57.662 56.100 -0.036 0.000 0.989 2072 R CB -0.549 29.733 30.300 -0.029 0.000 0.869 2072 R HN 0.372 nan 8.270 nan 0.000 0.459 2073 T N 1.053 115.579 114.554 -0.045 0.000 3.051 2073 T HA -0.014 4.336 4.350 0.000 0.000 0.269 2073 T C 0.785 175.466 174.700 -0.031 0.000 1.127 2073 T CA 0.335 62.413 62.100 -0.037 0.000 1.107 2073 T CB 0.035 68.873 68.868 -0.050 0.000 0.898 2073 T HN 0.033 nan 8.240 nan 0.000 0.517 2074 L N 2.930 124.131 121.223 -0.036 0.000 2.617 2074 L HA 0.083 4.424 4.340 0.000 0.000 0.282 2074 L C 0.636 177.497 176.870 -0.016 0.000 1.174 2074 L CA 0.591 55.415 54.840 -0.026 0.000 1.016 2074 L CB -0.062 41.979 42.059 -0.030 0.000 1.337 2074 L HN -0.013 nan 8.230 nan 0.000 0.460 2075 K N 2.407 122.801 120.400 -0.010 0.000 3.226 2075 K HA 0.158 4.478 4.320 0.000 0.000 0.268 2075 K C 0.043 176.641 176.600 -0.004 0.000 1.217 2075 K CA 0.053 56.337 56.287 -0.006 0.000 1.242 2075 K CB 0.179 32.678 32.500 -0.003 0.000 1.389 2075 K HN 0.472 nan 8.250 nan 0.000 0.406 2076 S N 0.365 116.062 115.700 -0.006 0.000 2.552 2076 S HA 0.453 4.923 4.470 0.000 0.000 0.272 2076 S C -2.793 171.804 174.600 -0.006 0.000 1.150 2076 S CA -1.057 57.141 58.200 -0.004 0.000 0.849 2076 S CB 1.068 64.267 63.200 -0.002 0.000 1.113 2076 S HN -0.005 nan 8.310 nan 0.000 0.458 2077 P HA 0.384 nan 4.420 nan 0.000 0.271 2077 P C -0.563 176.734 177.300 -0.005 0.000 1.233 2077 P CA 0.021 63.118 63.100 -0.005 0.000 0.795 2077 P CB 0.458 32.156 31.700 -0.003 0.000 0.936 2078 S N -1.664 114.032 115.700 -0.006 0.000 2.862 2078 S HA 0.716 5.186 4.470 0.000 0.000 0.300 2078 S C -1.057 173.539 174.600 -0.006 0.000 1.240 2078 S CA -0.396 57.800 58.200 -0.006 0.000 1.025 2078 S CB 0.736 63.930 63.200 -0.009 0.000 1.340 2078 S HN 0.699 nan 8.310 nan 0.000 0.544 2079 S N -0.662 115.034 115.700 -0.006 0.000 2.588 2079 S HA 0.684 5.154 4.470 0.000 0.000 0.269 2079 S C -2.934 171.662 174.600 -0.007 0.000 1.157 2079 S CA -1.063 57.134 58.200 -0.006 0.000 0.824 2079 S CB 1.000 64.198 63.200 -0.004 0.000 1.126 2079 S HN 0.367 nan 8.310 nan 0.000 0.464 2080 P HA -0.049 nan 4.420 nan 0.000 0.218 2080 P C 1.134 178.430 177.300 -0.006 0.000 1.148 2080 P CA 1.269 64.365 63.100 -0.007 0.000 0.822 2080 P CB 0.065 31.761 31.700 -0.006 0.000 0.784 2081 Q N -0.598 119.200 119.800 -0.004 0.000 2.046 2081 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 2081 Q C 2.328 178.326 176.000 -0.003 0.000 0.975 2081 Q CA 1.480 57.282 55.803 -0.003 0.000 0.836 2081 Q CB -1.057 27.680 28.738 -0.002 0.000 0.896 2081 Q HN 0.348 nan 8.270 nan 0.000 0.428 2082 Q N 0.342 120.140 119.800 -0.004 0.000 2.084 2082 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 2082 Q C 2.149 178.145 176.000 -0.007 0.000 0.978 2082 Q CA 1.722 57.523 55.803 -0.003 0.000 0.844 2082 Q CB -0.023 28.712 28.738 -0.004 0.000 0.898 2082 Q HN 0.513 nan 8.270 nan 0.000 0.426 2083 Q N -0.144 119.650 119.800 -0.010 0.000 2.084 2083 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 2083 Q C 2.081 178.073 176.000 -0.014 0.000 0.978 2083 Q CA 1.791 57.584 55.803 -0.016 0.000 0.844 2083 Q CB -0.014 28.713 28.738 -0.018 0.000 0.898 2083 Q HN 0.289 nan 8.270 nan 0.000 0.426 2084 Q N 0.345 120.139 119.800 -0.009 0.000 2.170 2084 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 2084 Q C 1.662 177.660 176.000 -0.004 0.000 0.976 2084 Q CA 1.832 57.631 55.803 -0.007 0.000 0.858 2084 Q CB 0.067 28.802 28.738 -0.005 0.000 0.907 2084 Q HN 0.492 nan 8.270 nan 0.000 0.433 2085 Q N -1.294 118.505 119.800 -0.002 0.000 2.230 2085 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 2085 Q C 1.934 177.937 176.000 0.005 0.000 0.963 2085 Q CA 1.155 56.960 55.803 0.003 0.000 0.866 2085 Q CB 0.286 29.026 28.738 0.004 0.000 0.931 2085 Q HN 0.230 nan 8.270 nan 0.000 0.452 2086 V N 0.777 120.691 119.914 -0.001 0.000 2.453 2086 V HA -0.211 3.909 4.120 0.000 0.000 0.247 2086 V C 2.032 178.125 176.094 -0.001 0.000 1.048 2086 V CA 1.334 63.634 62.300 -0.000 0.000 1.049 2086 V CB -0.346 31.465 31.823 -0.019 0.000 0.672 2086 V HN 0.347 nan 8.190 nan 0.000 0.457 2087 L N 0.066 121.284 121.223 -0.009 0.000 2.093 2087 L HA -0.175 4.165 4.340 0.000 0.000 0.208 2087 L C 2.225 179.098 176.870 0.005 0.000 1.085 2087 L CA 1.864 56.700 54.840 -0.007 0.000 0.755 2087 L CB -0.773 41.279 42.059 -0.012 0.000 0.904 2087 L HN 0.441 nan 8.230 nan 0.000 0.435 2088 N N 0.198 118.902 118.700 0.007 0.000 2.142 2088 N HA -0.149 4.591 4.740 0.000 0.000 0.186 2088 N C 1.945 177.466 175.510 0.018 0.000 1.023 2088 N CA 0.968 54.025 53.050 0.011 0.000 0.852 2088 N CB -0.045 38.447 38.487 0.009 0.000 0.998 2088 N HN 0.261 nan 8.380 nan 0.000 0.424 2089 I N 1.005 121.589 120.570 0.024 0.000 2.394 2089 I HA -0.224 3.946 4.170 0.000 0.000 0.251 2089 I C 1.933 178.079 176.117 0.047 0.000 1.136 2089 I CA 0.899 62.220 61.300 0.035 0.000 1.425 2089 I CB -0.075 37.951 38.000 0.043 0.000 1.079 2089 I HN 0.176 nan 8.210 nan 0.000 0.425 2090 L N 0.862 122.115 121.223 0.049 0.000 2.109 2090 L HA -0.172 4.168 4.340 0.000 0.000 0.207 2090 L C 2.544 179.441 176.870 0.046 0.000 1.086 2090 L CA 1.219 56.097 54.840 0.063 0.000 0.760 2090 L CB -0.462 41.629 42.059 0.052 0.000 0.910 2090 L HN 0.305 nan 8.230 nan 0.000 0.437 2091 K N -0.345 120.073 120.400 0.029 0.000 2.432 2091 K HA -0.029 4.291 4.320 0.000 0.000 0.196 2091 K C 1.543 178.156 176.600 0.022 0.000 1.038 2091 K CA 1.291 57.592 56.287 0.023 0.000 0.986 2091 K CB -0.050 32.459 32.500 0.015 0.000 0.782 2091 K HN 0.247 nan 8.250 nan 0.000 0.485 2092 S N -0.219 115.495 115.700 0.024 0.000 2.539 2092 S HA 0.182 4.652 4.470 0.000 0.000 0.221 2092 S C 0.207 174.820 174.600 0.023 0.000 0.987 2092 S CA -0.771 57.441 58.200 0.020 0.000 0.929 2092 S CB -0.032 63.178 63.200 0.017 0.000 0.832 2092 S HN 0.246 nan 8.310 nan 0.000 0.492 2093 N N 2.405 121.124 118.700 0.031 0.000 2.703 2093 N HA 0.217 4.957 4.740 0.000 0.000 0.283 2093 N C -2.417 173.117 175.510 0.039 0.000 1.851 2093 N CA -1.029 52.040 53.050 0.032 0.000 0.826 2093 N CB 1.701 40.211 38.487 0.038 0.000 1.239 2093 N HN 0.238 nan 8.380 nan 0.000 0.495 2094 P HA -0.231 nan 4.420 nan 0.000 0.218 2094 P C 1.420 178.739 177.300 0.032 0.000 1.146 2094 P CA 1.349 64.470 63.100 0.034 0.000 0.813 2094 P CB 0.400 32.114 31.700 0.024 0.000 0.778 2095 Q N -0.159 119.652 119.800 0.019 0.000 2.224 2095 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 2095 Q C 2.168 178.166 176.000 -0.003 0.000 0.970 2095 Q CA 0.965 56.771 55.803 0.005 0.000 0.865 2095 Q CB -1.308 27.427 28.738 -0.004 0.000 0.922 2095 Q HN 0.302 nan 8.270 nan 0.000 0.445 2096 L N -0.268 120.963 121.223 0.013 0.000 2.044 2096 L HA -0.069 4.271 4.340 0.000 0.000 0.205 2096 L C 2.444 179.366 176.870 0.086 0.000 1.075 2096 L CA 1.263 56.101 54.840 -0.003 0.000 0.747 2096 L CB -0.149 41.941 42.059 0.051 0.000 0.903 2096 L HN 0.271 nan 8.230 nan 0.000 0.435 2097 M N 0.137 119.831 119.600 0.156 0.000 2.202 2097 M HA -0.146 4.334 4.480 0.000 0.000 0.262 2097 M C 2.105 178.497 176.300 0.153 0.000 1.063 2097 M CA 1.996 57.422 55.300 0.211 0.000 1.097 2097 M CB -0.551 32.121 32.600 0.121 0.000 1.382 2097 M HN 0.262 nan 8.290 nan 0.000 0.413 2098 A N -0.465 122.401 122.820 0.077 0.000 1.873 2098 A HA 0.103 4.423 4.320 0.000 0.000 0.215 2098 A C 2.372 179.974 177.584 0.031 0.000 1.186 2098 A CA 1.857 53.922 52.037 0.047 0.000 0.616 2098 A CB -1.397 17.616 19.000 0.021 0.000 0.823 2098 A HN 0.603 nan 8.150 nan 0.000 0.442 2099 A N -1.082 121.724 122.820 -0.024 0.000 1.902 2099 A HA -0.061 4.259 4.320 0.000 0.000 0.217 2099 A C 2.038 179.577 177.584 -0.076 0.000 1.181 2099 A CA 1.492 53.470 52.037 -0.098 0.000 0.623 2099 A CB -0.810 18.061 19.000 -0.215 0.000 0.818 2099 A HN 0.508 nan 8.150 nan 0.000 0.443 2100 F N -0.196 119.758 119.950 0.007 0.000 2.134 2100 F HA -0.131 4.397 4.527 0.000 0.000 0.299 2100 F C 2.223 178.028 175.800 0.008 0.000 1.097 2100 F CA 1.262 59.266 58.000 0.007 0.000 1.264 2100 F CB -0.206 38.798 39.000 0.005 0.000 1.001 2100 F HN 0.132 nan 8.300 nan 0.000 0.479 2101 I N 0.039 120.727 120.570 0.198 0.000 2.226 2101 I HA -0.313 3.857 4.170 0.000 0.000 0.245 2101 I C 2.487 178.652 176.117 0.080 0.000 1.100 2101 I CA 1.394 62.762 61.300 0.114 0.000 1.374 2101 I CB -0.416 37.632 38.000 0.080 0.000 1.057 2101 I HN 0.097 nan 8.210 nan 0.000 0.413 2102 K N 1.048 121.484 120.400 0.061 0.000 2.057 2102 K HA -0.264 4.056 4.320 0.000 0.000 0.206 2102 K C 2.219 178.848 176.600 0.047 0.000 1.050 2102 K CA 1.618 57.930 56.287 0.041 0.000 0.935 2102 K CB -0.140 32.373 32.500 0.021 0.000 0.715 2102 K HN 0.340 nan 8.250 nan 0.000 0.439 2103 Q N 0.798 120.629 119.800 0.050 0.000 2.170 2103 Q HA -0.223 4.117 4.340 0.000 0.000 0.203 2103 Q C 2.049 178.091 176.000 0.071 0.000 0.976 2103 Q CA 1.392 57.226 55.803 0.053 0.000 0.858 2103 Q CB -0.146 28.619 28.738 0.046 0.000 0.907 2103 Q HN 0.249 nan 8.270 nan 0.000 0.433 2104 R N 0.110 120.661 120.500 0.085 0.000 2.127 2104 R HA -0.114 4.227 4.340 0.000 0.000 0.238 2104 R C 1.020 177.354 176.300 0.056 0.000 1.134 2104 R CA 1.827 57.970 56.100 0.073 0.000 0.975 2104 R CB 0.002 30.344 30.300 0.071 0.000 0.865 2104 R HN 0.499 nan 8.270 nan 0.000 0.447 2105 T N -4.796 109.791 114.554 0.056 0.000 3.288 2105 T HA 0.410 4.760 4.350 0.000 0.000 0.293 2105 T C 0.986 175.729 174.700 0.072 0.000 1.008 2105 T CA 0.046 62.179 62.100 0.056 0.000 0.929 2105 T CB 1.177 70.072 68.868 0.045 0.000 1.152 2105 T HN 0.161 nan 8.240 nan 0.000 0.517 2106 A N 1.652 124.517 122.820 0.075 0.000 1.929 2106 A HA 0.229 4.549 4.320 0.000 0.000 0.216 2106 A C 1.148 178.823 177.584 0.152 0.000 1.176 2106 A CA 0.601 52.700 52.037 0.102 0.000 0.628 2106 A CB -0.356 18.688 19.000 0.074 0.000 0.816 2106 A HN 0.398 nan 8.150 nan 0.000 0.444 2107 K N 0.400 120.855 120.400 0.093 0.000 2.472 2107 K HA 0.299 4.619 4.320 0.000 0.000 0.280 2107 K C -0.618 176.059 176.600 0.129 0.000 1.028 2107 K CA 0.638 56.958 56.287 0.055 0.000 1.045 2107 K CB -0.148 32.363 32.500 0.018 0.000 0.902 2107 K HN 0.577 nan 8.250 nan 0.000 0.478 2108 Y N -1.640 118.663 120.300 0.005 0.000 2.581 2108 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 2108 Y C -1.062 174.840 175.900 0.003 0.000 1.108 2108 Y CA -1.563 56.539 58.100 0.004 0.000 1.033 2108 Y CB 0.811 39.273 38.460 0.004 0.000 1.318 2108 Y HN 0.063 nan 8.280 nan 0.000 0.459 2109 V N 3.899 123.882 119.914 0.114 0.000 2.381 2109 V HA 0.558 4.678 4.120 0.000 0.000 0.257 2109 V C 0.759 176.921 176.094 0.113 0.000 1.057 2109 V CA 0.332 62.645 62.300 0.022 0.000 1.013 2109 V CB -0.649 31.208 31.823 0.057 0.000 1.069 2109 V HN 0.983 nan 8.190 nan 0.000 0.484 2110 A N 4.877 127.635 122.820 -0.103 0.000 2.240 2110 A HA 0.651 4.971 4.320 0.000 0.000 0.292 2110 A C 0.632 178.253 177.584 0.061 0.000 1.121 2110 A CA -0.405 51.681 52.037 0.081 0.000 0.851 2110 A CB 0.022 18.962 19.000 -0.099 0.000 1.167 2110 A HN 0.899 nan 8.150 nan 0.000 0.503 2111 N N 0.000 118.750 118.700 0.083 0.000 0.000 2111 N HA 0.000 4.740 4.740 0.000 0.000 0.000 2111 N CA 0.000 53.079 53.050 0.048 0.000 0.000 2111 N CB 0.000 38.499 38.487 0.020 0.000 0.000 2111 N HN 0.000 nan 8.380 nan 0.000 0.000