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 1upt_1_H DATA FIRST_RESID 2170 DATA SEQUENCE GEPTEFEYLR KVLFEYXXGR ETKTXAKVIT TVLKFPDDQT QKILEREDAR DATA SEQUENCE L 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 2170 G HA2 0.000 nan 3.960 nan 0.000 0.244 2170 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2170 G C 0.000 174.840 174.900 -0.100 0.000 0.946 2170 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 2171 E N 1.259 121.405 120.200 -0.089 0.000 2.175 2171 E HA 0.515 4.865 4.350 0.000 0.000 0.278 2171 E C -1.992 174.534 176.600 -0.124 0.000 0.969 2171 E CA -1.571 54.739 56.400 -0.150 0.000 0.796 2171 E CB 1.611 31.282 29.700 -0.048 0.000 1.104 2171 E HN 0.301 nan 8.360 nan 0.000 0.395 2172 P HA 0.065 nan 4.420 nan 0.000 0.271 2172 P C 0.371 177.681 177.300 0.016 0.000 1.216 2172 P CA -0.221 62.822 63.100 -0.095 0.000 0.776 2172 P CB 0.922 32.543 31.700 -0.132 0.000 0.881 2173 T N 1.040 115.615 114.554 0.035 0.000 2.802 2173 T HA -0.186 4.164 4.350 0.000 0.000 0.269 2173 T C 1.345 176.134 174.700 0.148 0.000 1.062 2173 T CA 1.799 63.946 62.100 0.077 0.000 1.133 2173 T CB -0.253 68.638 68.868 0.037 0.000 0.852 2173 T HN 0.550 nan 8.240 nan 0.000 0.485 2174 E N 0.190 120.482 120.200 0.153 0.000 2.150 2174 E HA -0.016 4.334 4.350 0.000 0.000 0.193 2174 E C 1.684 178.493 176.600 0.349 0.000 0.985 2174 E CA 0.618 57.152 56.400 0.223 0.000 0.814 2174 E CB -0.280 29.528 29.700 0.181 0.000 0.752 2174 E HN 0.384 nan 8.360 nan 0.000 0.466 2175 F N 1.190 121.188 119.950 0.080 0.000 2.095 2175 F HA -0.174 4.353 4.527 0.000 0.000 0.298 2175 F C 2.424 178.270 175.800 0.076 0.000 1.104 2175 F CA 1.531 59.573 58.000 0.070 0.000 1.232 2175 F CB -0.509 38.517 39.000 0.044 0.000 0.987 2175 F HN 0.015 nan 8.300 nan 0.000 0.475 2176 E N -0.815 119.543 120.200 0.262 0.000 2.072 2176 E HA -0.246 4.104 4.350 0.000 0.000 0.191 2176 E C 2.177 178.857 176.600 0.134 0.000 0.985 2176 E CA 1.211 57.703 56.400 0.153 0.000 0.801 2176 E CB -0.868 28.910 29.700 0.130 0.000 0.750 2176 E HN 0.451 nan 8.360 nan 0.000 0.452 2177 Y N 0.459 120.803 120.300 0.073 0.000 2.128 2177 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 2177 Y C 2.035 177.962 175.900 0.045 0.000 1.154 2177 Y CA 1.916 60.049 58.100 0.055 0.000 1.149 2177 Y CB -0.218 38.276 38.460 0.057 0.000 0.976 2177 Y HN 0.070 nan 8.280 nan 0.000 0.505 2178 L N -0.542 120.766 121.223 0.140 0.000 2.093 2178 L HA -0.208 4.132 4.340 0.000 0.000 0.208 2178 L C 2.610 179.461 176.870 -0.032 0.000 1.085 2178 L CA 1.169 56.033 54.840 0.040 0.000 0.755 2178 L CB -0.403 41.682 42.059 0.044 0.000 0.904 2178 L HN 0.143 nan 8.230 nan 0.000 0.435 2179 R N -0.013 120.466 120.500 -0.036 0.000 2.081 2179 R HA -0.225 4.115 4.340 0.000 0.000 0.235 2179 R C 2.300 178.603 176.300 0.005 0.000 1.131 2179 R CA 1.578 57.661 56.100 -0.029 0.000 0.960 2179 R CB -0.209 30.068 30.300 -0.038 0.000 0.856 2179 R HN 0.116 nan 8.270 nan 0.000 0.436 2180 K N 0.751 121.125 120.400 -0.044 0.000 2.025 2180 K HA -0.088 4.232 4.320 0.000 0.000 0.207 2180 K C 1.833 178.423 176.600 -0.017 0.000 1.049 2180 K CA 1.439 57.703 56.287 -0.037 0.000 0.933 2180 K CB -0.433 31.993 32.500 -0.123 0.000 0.714 2180 K HN -0.059 nan 8.250 nan 0.000 0.438 2181 V N 1.039 120.875 119.914 -0.130 0.000 2.358 2181 V HA -0.184 3.936 4.120 0.000 0.000 0.246 2181 V C 2.360 178.463 176.094 0.015 0.000 1.047 2181 V CA 1.764 64.003 62.300 -0.103 0.000 1.035 2181 V CB -0.380 31.334 31.823 -0.181 0.000 0.658 2181 V HN 0.286 nan 8.190 nan 0.000 0.452 2182 L N -1.467 119.778 121.223 0.036 0.000 2.109 2182 L HA -0.134 4.206 4.340 0.000 0.000 0.207 2182 L C 2.320 179.284 176.870 0.157 0.000 1.086 2182 L CA 1.427 56.327 54.840 0.100 0.000 0.760 2182 L CB -0.529 41.568 42.059 0.063 0.000 0.910 2182 L HN 0.349 nan 8.230 nan 0.000 0.437 2183 F N 1.160 121.112 119.950 0.003 0.000 2.095 2183 F HA -0.251 4.276 4.527 0.000 0.000 0.298 2183 F C 2.563 178.369 175.800 0.009 0.000 1.104 2183 F CA 1.694 59.694 58.000 -0.001 0.000 1.232 2183 F CB -0.112 38.876 39.000 -0.020 0.000 0.987 2183 F HN 0.036 nan 8.300 nan 0.000 0.475 2184 E N -0.223 119.979 120.200 0.003 0.000 2.051 2184 E HA -0.240 4.110 4.350 0.000 0.000 0.192 2184 E C 0.855 177.400 176.600 -0.093 0.000 0.991 2184 E CA 0.948 57.288 56.400 -0.100 0.000 0.799 2184 E CB -1.170 28.536 29.700 0.009 0.000 0.748 2184 E HN 0.480 nan 8.360 nan 0.000 0.449 2189 R N 1.358 121.772 120.500 -0.144 0.000 2.312 2189 R HA 0.505 4.845 4.340 0.000 0.000 0.311 2189 R C -0.049 176.229 176.300 -0.038 0.000 1.004 2189 R CA -0.574 55.476 56.100 -0.083 0.000 0.902 2189 R CB 0.764 31.017 30.300 -0.078 0.000 1.073 2189 R HN 0.076 nan 8.270 nan 0.000 0.457 2190 E N 0.749 120.937 120.200 -0.021 0.000 2.360 2190 E HA -0.218 4.132 4.350 0.000 0.000 0.238 2190 E C 0.843 177.466 176.600 0.039 0.000 1.186 2190 E CA 1.425 57.828 56.400 0.005 0.000 0.719 2190 E CB -1.577 28.127 29.700 0.008 0.000 1.236 2190 E HN 0.965 nan 8.360 nan 0.000 0.386 2191 T N -2.761 111.817 114.554 0.040 0.000 2.867 2191 T HA -0.165 4.185 4.350 0.000 0.000 0.268 2191 T C 1.667 176.460 174.700 0.154 0.000 1.057 2191 T CA 1.354 63.538 62.100 0.140 0.000 1.136 2191 T CB 0.098 68.980 68.868 0.024 0.000 0.874 2191 T HN 0.113 nan 8.240 nan 0.000 0.466 2192 K N 1.836 122.276 120.400 0.068 0.000 2.057 2192 K HA 0.055 4.375 4.320 0.000 0.000 0.206 2192 K C 1.118 177.730 176.600 0.021 0.000 1.050 2192 K CA 1.008 57.319 56.287 0.040 0.000 0.935 2192 K CB -1.000 31.511 32.500 0.018 0.000 0.715 2192 K HN 0.429 nan 8.250 nan 0.000 0.439 2196 K N 0.624 120.964 120.400 -0.101 0.000 2.057 2196 K HA -0.046 4.275 4.320 0.000 0.000 0.207 2196 K C 1.804 178.379 176.600 -0.043 0.000 1.049 2196 K CA 1.791 58.039 56.287 -0.066 0.000 0.931 2196 K CB -0.227 32.257 32.500 -0.027 0.000 0.714 2196 K HN 0.302 nan 8.250 nan 0.000 0.440 2197 V N 1.663 121.564 119.914 -0.022 0.000 2.261 2197 V HA -0.256 3.864 4.120 0.000 0.000 0.246 2197 V C 2.167 178.281 176.094 0.033 0.000 1.047 2197 V CA 1.733 64.058 62.300 0.043 0.000 1.015 2197 V CB -0.397 31.474 31.823 0.080 0.000 0.642 2197 V HN 0.267 nan 8.190 nan 0.000 0.446 2198 I N 0.995 121.531 120.570 -0.056 0.000 2.208 2198 I HA -0.262 3.908 4.170 0.000 0.000 0.245 2198 I C 2.683 178.797 176.117 -0.006 0.000 1.097 2198 I CA 2.128 63.395 61.300 -0.056 0.000 1.363 2198 I CB -0.748 37.118 38.000 -0.223 0.000 1.051 2198 I HN 0.521 nan 8.210 nan 0.000 0.413 2199 T N -2.956 111.510 114.554 -0.147 0.000 2.951 2199 T HA -0.096 4.254 4.350 0.000 0.000 0.268 2199 T C 1.757 176.531 174.700 0.123 0.000 1.073 2199 T CA 1.594 63.613 62.100 -0.135 0.000 1.134 2199 T CB -0.652 68.021 68.868 -0.325 0.000 0.884 2199 T HN 0.235 nan 8.240 nan 0.000 0.479 2200 T N 1.843 116.436 114.554 0.064 0.000 2.809 2200 T HA 0.032 4.382 4.350 0.000 0.000 0.260 2200 T C 2.186 176.944 174.700 0.096 0.000 1.039 2200 T CA 0.999 63.145 62.100 0.076 0.000 1.141 2200 T CB -0.543 68.352 68.868 0.045 0.000 0.869 2200 T HN 0.218 nan 8.240 nan 0.000 0.437 2201 V N 1.641 121.621 119.914 0.110 0.000 2.287 2201 V HA -0.078 4.042 4.120 0.000 0.000 0.248 2201 V C 2.254 178.418 176.094 0.117 0.000 1.053 2201 V CA 1.523 63.888 62.300 0.108 0.000 1.027 2201 V CB -0.580 31.340 31.823 0.162 0.000 0.646 2201 V HN 0.429 nan 8.190 nan 0.000 0.447 2202 L N -0.655 120.672 121.223 0.174 0.000 2.591 2202 L HA 0.123 4.463 4.340 0.000 0.000 0.228 2202 L C 0.836 177.748 176.870 0.069 0.000 1.133 2202 L CA 0.236 55.156 54.840 0.133 0.000 0.880 2202 L CB -0.430 41.743 42.059 0.190 0.000 1.033 2202 L HN 0.351 nan 8.230 nan 0.000 0.450 2203 K N -0.064 120.415 120.400 0.132 0.000 3.150 2203 K HA -0.212 4.108 4.320 0.000 0.000 0.267 2203 K C -0.340 176.301 176.600 0.068 0.000 1.028 2203 K CA 0.170 56.507 56.287 0.085 0.000 0.753 2203 K CB -1.973 30.541 32.500 0.024 0.000 1.288 2203 K HN 0.028 nan 8.250 nan 0.000 0.473 2204 F N 1.287 121.236 119.950 -0.002 0.000 2.602 2204 F HA 0.055 4.583 4.527 0.000 0.000 0.367 2204 F C -1.059 174.740 175.800 -0.002 0.000 1.126 2204 F CA -1.416 56.582 58.000 -0.004 0.000 1.321 2204 F CB -0.104 38.890 39.000 -0.010 0.000 1.094 2204 F HN 0.046 nan 8.300 nan 0.000 0.594 2205 P HA -0.031 nan 4.420 nan 0.000 0.266 2205 P C 0.398 177.765 177.300 0.111 0.000 1.195 2205 P CA 0.070 63.225 63.100 0.091 0.000 0.768 2205 P CB 0.581 32.316 31.700 0.058 0.000 0.838 2206 D N 1.669 122.111 120.400 0.070 0.000 2.158 2206 D HA -0.208 4.432 4.640 0.000 0.000 0.197 2206 D C 1.364 177.692 176.300 0.047 0.000 0.995 2206 D CA 1.566 55.598 54.000 0.053 0.000 0.846 2206 D CB -0.254 40.566 40.800 0.034 0.000 0.941 2206 D HN 0.606 nan 8.370 nan 0.000 0.456 2207 D N 0.651 121.080 120.400 0.048 0.000 2.144 2207 D HA -0.183 4.457 4.640 0.000 0.000 0.200 2207 D C 1.726 178.056 176.300 0.050 0.000 0.978 2207 D CA 0.860 54.884 54.000 0.040 0.000 0.833 2207 D CB -0.402 40.419 40.800 0.034 0.000 0.961 2207 D HN 0.292 nan 8.370 nan 0.000 0.470 2208 Q N 0.180 120.031 119.800 0.085 0.000 2.079 2208 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 2208 Q C 2.327 178.355 176.000 0.048 0.000 0.974 2208 Q CA 1.592 57.463 55.803 0.113 0.000 0.840 2208 Q CB -0.200 28.688 28.738 0.250 0.000 0.898 2208 Q HN 0.333 nan 8.270 nan 0.000 0.430 2209 T N 1.297 115.876 114.554 0.042 0.000 2.720 2209 T HA -0.230 4.120 4.350 0.000 0.000 0.268 2209 T C 1.793 176.463 174.700 -0.050 0.000 1.037 2209 T CA 1.476 63.544 62.100 -0.054 0.000 1.144 2209 T CB -0.201 68.662 68.868 -0.008 0.000 0.864 2209 T HN 0.325 nan 8.240 nan 0.000 0.444 2210 Q N 0.714 120.506 119.800 -0.012 0.000 2.084 2210 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 2210 Q C 2.186 178.178 176.000 -0.014 0.000 0.978 2210 Q CA 1.449 57.246 55.803 -0.011 0.000 0.844 2210 Q CB -0.034 28.706 28.738 0.003 0.000 0.898 2210 Q HN 0.457 nan 8.270 nan 0.000 0.426 2211 K N 0.015 120.410 120.400 -0.008 0.000 2.057 2211 K HA -0.097 4.223 4.320 0.000 0.000 0.206 2211 K C 2.089 178.677 176.600 -0.020 0.000 1.050 2211 K CA 1.296 57.580 56.287 -0.006 0.000 0.935 2211 K CB -0.061 32.444 32.500 0.009 0.000 0.715 2211 K HN 0.257 nan 8.250 nan 0.000 0.439 2212 I N 1.141 121.681 120.570 -0.049 0.000 2.179 2212 I HA -0.289 3.881 4.170 0.000 0.000 0.242 2212 I C 2.134 178.216 176.117 -0.057 0.000 1.088 2212 I CA 1.253 62.508 61.300 -0.075 0.000 1.357 2212 I CB -0.201 37.688 38.000 -0.184 0.000 1.051 2212 I HN 0.119 nan 8.210 nan 0.000 0.409 2213 L N 0.170 121.356 121.223 -0.062 0.000 2.109 2213 L HA -0.183 4.157 4.340 0.000 0.000 0.207 2213 L C 2.586 179.444 176.870 -0.020 0.000 1.086 2213 L CA 1.287 56.102 54.840 -0.042 0.000 0.760 2213 L CB -0.662 41.370 42.059 -0.044 0.000 0.910 2213 L HN 0.338 nan 8.230 nan 0.000 0.437 2214 E N 0.918 121.108 120.200 -0.017 0.000 2.110 2214 E HA -0.281 4.069 4.350 0.000 0.000 0.193 2214 E C 2.353 178.950 176.600 -0.005 0.000 0.988 2214 E CA 1.156 57.551 56.400 -0.008 0.000 0.804 2214 E CB 0.054 29.750 29.700 -0.006 0.000 0.745 2214 E HN 0.313 nan 8.360 nan 0.000 0.458 2215 R N 0.418 120.915 120.500 -0.004 0.000 2.092 2215 R HA -0.175 4.165 4.340 0.000 0.000 0.231 2215 R C 2.240 178.543 176.300 0.005 0.000 1.119 2215 R CA 1.657 57.758 56.100 0.001 0.000 0.970 2215 R CB -0.128 30.174 30.300 0.005 0.000 0.864 2215 R HN 0.054 nan 8.270 nan 0.000 0.440 2216 E N 1.039 121.245 120.200 0.010 0.000 2.110 2216 E HA -0.192 4.158 4.350 0.000 0.000 0.193 2216 E C 1.211 177.815 176.600 0.007 0.000 0.988 2216 E CA 1.953 58.365 56.400 0.021 0.000 0.804 2216 E CB -0.203 29.517 29.700 0.033 0.000 0.745 2216 E HN 0.341 nan 8.360 nan 0.000 0.458 2217 D N -0.237 120.164 120.400 0.002 0.000 2.144 2217 D HA -0.093 4.547 4.640 0.000 0.000 0.199 2217 D C 1.551 177.849 176.300 -0.004 0.000 0.984 2217 D CA 1.497 55.496 54.000 -0.002 0.000 0.834 2217 D CB -0.379 40.419 40.800 -0.003 0.000 0.955 2217 D HN 0.335 nan 8.370 nan 0.000 0.465 2218 A N 0.471 123.289 122.820 -0.004 0.000 2.206 2218 A HA -0.075 4.245 4.320 0.000 0.000 0.211 2218 A C 1.389 178.968 177.584 -0.009 0.000 1.158 2218 A CA -0.077 51.956 52.037 -0.006 0.000 0.761 2218 A CB -0.416 18.582 19.000 -0.004 0.000 0.801 2218 A HN 0.011 nan 8.150 nan 0.000 0.473 2219 R N 1.240 121.734 120.500 -0.010 0.000 2.474 2219 R HA 0.237 4.577 4.340 0.000 0.000 0.339 2219 R C -0.748 175.541 176.300 -0.019 0.000 1.033 2219 R CA 0.079 56.169 56.100 -0.017 0.000 0.997 2219 R CB -0.346 29.941 30.300 -0.022 0.000 0.963 2219 R HN 0.453 nan 8.270 nan 0.000 0.438 2220 L N 0.000 121.212 121.223 -0.019 0.000 2.949 2220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 2220 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 2220 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2220 L HN 0.000 nan 8.230 nan 0.000 0.502