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_B DATA FIRST_RESID 2171 DATA SEQUENCE EPTEFEYLRK VLFEYXXGRE TKTXAKVITT VLKFPDDQTQ KILEREDARL DATA SEQUENCE XSWLRSSS 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 2171 E HA 0.000 nan 4.350 nan 0.000 0.291 2171 E C 0.000 176.466 176.600 -0.223 0.000 1.382 2171 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 2171 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 2172 P HA 0.048 nan 4.420 nan 0.000 0.262 2172 P C 0.471 177.726 177.300 -0.076 0.000 1.182 2172 P CA 0.080 63.027 63.100 -0.256 0.000 0.761 2172 P CB 0.597 32.048 31.700 -0.416 0.000 0.795 2173 T N 1.263 115.815 114.554 -0.004 0.000 2.778 2173 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 2173 T C 1.329 176.115 174.700 0.144 0.000 1.050 2173 T CA 1.594 63.730 62.100 0.059 0.000 1.137 2173 T CB -0.231 68.657 68.868 0.033 0.000 0.860 2173 T HN 0.533 nan 8.240 nan 0.000 0.468 2174 E N 0.072 120.371 120.200 0.165 0.000 2.204 2174 E HA -0.011 4.338 4.350 -0.001 0.000 0.194 2174 E C 1.626 178.454 176.600 0.381 0.000 0.989 2174 E CA 0.635 57.177 56.400 0.237 0.000 0.824 2174 E CB -0.204 29.616 29.700 0.200 0.000 0.756 2174 E HN 0.421 nan 8.360 nan 0.000 0.477 2175 F N 0.975 120.972 119.950 0.078 0.000 2.113 2175 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 2175 F C 2.300 178.147 175.800 0.079 0.000 1.103 2175 F CA 1.193 59.236 58.000 0.072 0.000 1.248 2175 F CB -0.599 38.429 39.000 0.046 0.000 0.999 2175 F HN 0.059 nan 8.300 nan 0.000 0.475 2176 E N -1.001 119.370 120.200 0.285 0.000 2.077 2176 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 2176 E C 2.256 178.945 176.600 0.149 0.000 0.989 2176 E CA 1.345 57.847 56.400 0.170 0.000 0.800 2176 E CB -0.414 29.365 29.700 0.133 0.000 0.746 2176 E HN 0.465 nan 8.360 nan 0.000 0.452 2177 Y N 0.769 121.119 120.300 0.083 0.000 2.145 2177 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 2177 Y C 2.038 177.967 175.900 0.049 0.000 1.145 2177 Y CA 1.584 59.719 58.100 0.058 0.000 1.148 2177 Y CB -0.079 38.414 38.460 0.055 0.000 0.981 2177 Y HN 0.040 nan 8.280 nan 0.000 0.507 2178 L N -0.268 121.109 121.223 0.256 0.000 2.131 2178 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 2178 L C 2.548 179.446 176.870 0.046 0.000 1.092 2178 L CA 1.291 56.211 54.840 0.133 0.000 0.759 2178 L CB -0.411 41.685 42.059 0.063 0.000 0.903 2178 L HN 0.242 nan 8.230 nan 0.000 0.435 2179 R N -0.023 120.501 120.500 0.040 0.000 2.075 2179 R HA -0.204 4.136 4.340 -0.001 0.000 0.232 2179 R C 2.281 178.612 176.300 0.051 0.000 1.126 2179 R CA 1.401 57.523 56.100 0.035 0.000 0.963 2179 R CB -0.169 30.145 30.300 0.023 0.000 0.858 2179 R HN 0.144 nan 8.270 nan 0.000 0.435 2180 K N 0.728 121.124 120.400 -0.007 0.000 2.026 2180 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 2180 K C 1.828 178.434 176.600 0.009 0.000 1.048 2180 K CA 1.388 57.664 56.287 -0.019 0.000 0.929 2180 K CB -0.213 32.203 32.500 -0.140 0.000 0.713 2180 K HN -0.063 nan 8.250 nan 0.000 0.439 2181 V N 0.845 120.720 119.914 -0.064 0.000 2.379 2181 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 2181 V C 2.270 178.394 176.094 0.050 0.000 1.044 2181 V CA 1.560 63.838 62.300 -0.036 0.000 1.036 2181 V CB -0.331 31.460 31.823 -0.054 0.000 0.664 2181 V HN 0.300 nan 8.190 nan 0.000 0.453 2182 L N -1.438 119.831 121.223 0.076 0.000 2.217 2182 L HA -0.110 4.230 4.340 -0.001 0.000 0.211 2182 L C 2.263 179.234 176.870 0.168 0.000 1.107 2182 L CA 1.264 56.178 54.840 0.123 0.000 0.783 2182 L CB -0.414 41.700 42.059 0.092 0.000 0.919 2182 L HN 0.362 nan 8.230 nan 0.000 0.442 2183 F N 1.022 120.985 119.950 0.021 0.000 2.113 2183 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 2183 F C 2.523 178.328 175.800 0.009 0.000 1.103 2183 F CA 1.531 59.535 58.000 0.008 0.000 1.248 2183 F CB -0.112 38.881 39.000 -0.011 0.000 0.999 2183 F HN 0.018 nan 8.300 nan 0.000 0.475 2184 E N -0.069 120.085 120.200 -0.076 0.000 2.058 2184 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 2184 E C 0.869 177.390 176.600 -0.132 0.000 0.997 2184 E CA 1.016 57.319 56.400 -0.161 0.000 0.801 2184 E CB -1.253 28.426 29.700 -0.035 0.000 0.746 2184 E HN 0.484 nan 8.360 nan 0.000 0.450 2189 R N 1.291 121.673 120.500 -0.197 0.000 2.346 2189 R HA 0.476 4.815 4.340 -0.001 0.000 0.311 2189 R C -0.131 176.111 176.300 -0.097 0.000 0.983 2189 R CA -0.649 55.364 56.100 -0.144 0.000 0.880 2189 R CB 0.859 31.078 30.300 -0.134 0.000 1.100 2189 R HN 0.091 nan 8.270 nan 0.000 0.453 2190 E N 1.116 121.262 120.200 -0.091 0.000 2.199 2190 E HA -0.224 4.126 4.350 -0.001 0.000 0.208 2190 E C 0.863 177.453 176.600 -0.016 0.000 1.310 2190 E CA 1.385 57.749 56.400 -0.059 0.000 0.709 2190 E CB -1.210 28.465 29.700 -0.041 0.000 1.127 2190 E HN 0.946 nan 8.360 nan 0.000 0.354 2191 T N -2.876 111.663 114.554 -0.025 0.000 2.821 2191 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 2191 T C 1.672 176.446 174.700 0.122 0.000 1.046 2191 T CA 1.177 63.329 62.100 0.087 0.000 1.139 2191 T CB 0.183 69.029 68.868 -0.036 0.000 0.871 2191 T HN 0.232 nan 8.240 nan 0.000 0.454 2192 K N 1.133 121.549 120.400 0.026 0.000 2.026 2192 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 2192 K C 0.963 177.556 176.600 -0.011 0.000 1.048 2192 K CA 1.193 57.483 56.287 0.005 0.000 0.929 2192 K CB -0.670 31.818 32.500 -0.019 0.000 0.713 2192 K HN 0.387 nan 8.250 nan 0.000 0.439 2196 K N 0.648 120.958 120.400 -0.150 0.000 2.032 2196 K HA -0.066 4.253 4.320 -0.001 0.000 0.209 2196 K C 1.784 178.320 176.600 -0.108 0.000 1.048 2196 K CA 1.834 58.050 56.287 -0.117 0.000 0.927 2196 K CB -0.268 32.194 32.500 -0.064 0.000 0.712 2196 K HN 0.299 nan 8.250 nan 0.000 0.441 2197 V N 1.659 121.528 119.914 -0.075 0.000 2.295 2197 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 2197 V C 2.177 178.243 176.094 -0.048 0.000 1.049 2197 V CA 1.704 63.995 62.300 -0.015 0.000 1.024 2197 V CB -0.416 31.444 31.823 0.061 0.000 0.648 2197 V HN 0.266 nan 8.190 nan 0.000 0.447 2198 I N 0.954 121.440 120.570 -0.139 0.000 2.179 2198 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 2198 I C 2.720 178.705 176.117 -0.219 0.000 1.088 2198 I CA 2.054 63.252 61.300 -0.170 0.000 1.357 2198 I CB -0.726 37.087 38.000 -0.311 0.000 1.051 2198 I HN 0.509 nan 8.210 nan 0.000 0.409 2199 T N -2.832 111.488 114.554 -0.391 0.000 2.915 2199 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 2199 T C 1.756 176.401 174.700 -0.092 0.000 1.071 2199 T CA 1.677 63.467 62.100 -0.517 0.000 1.132 2199 T CB -0.677 67.811 68.868 -0.634 0.000 0.878 2199 T HN 0.230 nan 8.240 nan 0.000 0.479 2200 T N 1.772 116.286 114.554 -0.066 0.000 2.732 2200 T HA 0.026 4.375 4.350 -0.001 0.000 0.261 2200 T C 2.176 176.885 174.700 0.015 0.000 1.040 2200 T CA 1.043 63.138 62.100 -0.009 0.000 1.145 2200 T CB -0.551 68.301 68.868 -0.026 0.000 0.866 2200 T HN 0.228 nan 8.240 nan 0.000 0.427 2201 V N 1.605 121.522 119.914 0.005 0.000 2.332 2201 V HA -0.097 4.023 4.120 -0.001 0.000 0.248 2201 V C 2.177 178.308 176.094 0.062 0.000 1.055 2201 V CA 1.555 63.859 62.300 0.007 0.000 1.038 2201 V CB -0.559 31.279 31.823 0.025 0.000 0.651 2201 V HN 0.434 nan 8.190 nan 0.000 0.450 2202 L N -0.127 121.176 121.223 0.132 0.000 2.611 2202 L HA 0.163 4.503 4.340 -0.001 0.000 0.229 2202 L C 0.695 177.682 176.870 0.195 0.000 1.137 2202 L CA 0.081 55.034 54.840 0.190 0.000 0.901 2202 L CB -0.241 42.008 42.059 0.317 0.000 1.098 2202 L HN 0.323 nan 8.230 nan 0.000 0.456 2203 K N -0.431 120.074 120.400 0.175 0.000 3.150 2203 K HA -0.213 4.106 4.320 -0.001 0.000 0.267 2203 K C -0.367 176.323 176.600 0.150 0.000 1.028 2203 K CA 0.505 56.865 56.287 0.122 0.000 0.753 2203 K CB -2.303 30.228 32.500 0.052 0.000 1.288 2203 K HN 0.070 nan 8.250 nan 0.000 0.473 2204 F N 1.942 121.881 119.950 -0.019 0.000 2.506 2204 F HA 0.124 4.651 4.527 -0.001 0.000 0.351 2204 F C -0.807 174.985 175.800 -0.014 0.000 1.136 2204 F CA -1.517 56.472 58.000 -0.018 0.000 1.298 2204 F CB -0.106 38.880 39.000 -0.024 0.000 1.145 2204 F HN 0.079 nan 8.300 nan 0.000 0.593 2205 P HA 0.032 nan 4.420 nan 0.000 0.275 2205 P C -0.037 177.325 177.300 0.103 0.000 1.228 2205 P CA -0.124 63.025 63.100 0.081 0.000 0.786 2205 P CB 0.861 32.581 31.700 0.033 0.000 0.927 2206 D N 0.838 121.277 120.400 0.064 0.000 2.218 2206 D HA -0.196 4.444 4.640 -0.001 0.000 0.204 2206 D C 1.406 177.735 176.300 0.048 0.000 0.976 2206 D CA 1.364 55.394 54.000 0.051 0.000 0.853 2206 D CB -0.043 40.776 40.800 0.030 0.000 0.939 2206 D HN 0.425 nan 8.370 nan 0.000 0.481 2207 D N 0.005 120.433 120.400 0.046 0.000 2.117 2207 D HA -0.233 4.407 4.640 -0.001 0.000 0.197 2207 D C 1.740 178.074 176.300 0.058 0.000 0.987 2207 D CA 1.056 55.081 54.000 0.041 0.000 0.829 2207 D CB -0.643 40.176 40.800 0.032 0.000 0.961 2207 D HN 0.396 nan 8.370 nan 0.000 0.460 2208 Q N 0.073 119.928 119.800 0.092 0.000 2.119 2208 Q HA -0.061 4.279 4.340 -0.001 0.000 0.201 2208 Q C 2.324 178.398 176.000 0.124 0.000 0.972 2208 Q CA 1.540 57.426 55.803 0.138 0.000 0.847 2208 Q CB -0.135 28.738 28.738 0.226 0.000 0.903 2208 Q HN 0.341 nan 8.270 nan 0.000 0.433 2209 T N 1.074 115.690 114.554 0.104 0.000 2.708 2209 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 2209 T C 1.763 176.455 174.700 -0.013 0.000 1.037 2209 T CA 1.025 63.124 62.100 -0.002 0.000 1.146 2209 T CB -0.078 68.789 68.868 -0.002 0.000 0.865 2209 T HN 0.168 nan 8.240 nan 0.000 0.435 2210 Q N 0.968 120.774 119.800 0.010 0.000 2.167 2210 Q HA 0.062 4.401 4.340 -0.001 0.000 0.202 2210 Q C 2.272 178.277 176.000 0.008 0.000 0.970 2210 Q CA 1.092 56.898 55.803 0.004 0.000 0.855 2210 Q CB -0.233 28.511 28.738 0.010 0.000 0.911 2210 Q HN 0.504 nan 8.270 nan 0.000 0.438 2211 K N 0.207 120.619 120.400 0.020 0.000 2.057 2211 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 2211 K C 2.191 178.800 176.600 0.016 0.000 1.049 2211 K CA 0.861 57.162 56.287 0.023 0.000 0.931 2211 K CB -0.111 32.411 32.500 0.036 0.000 0.714 2211 K HN 0.169 nan 8.250 nan 0.000 0.440 2212 I N 1.196 121.770 120.570 0.005 0.000 2.179 2212 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 2212 I C 2.163 178.268 176.117 -0.021 0.000 1.088 2212 I CA 1.191 62.482 61.300 -0.016 0.000 1.357 2212 I CB -0.174 37.779 38.000 -0.077 0.000 1.051 2212 I HN 0.116 nan 8.210 nan 0.000 0.409 2213 L N 0.046 121.250 121.223 -0.032 0.000 2.093 2213 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 2213 L C 2.398 179.263 176.870 -0.007 0.000 1.085 2213 L CA 1.288 56.112 54.840 -0.026 0.000 0.755 2213 L CB -0.644 41.395 42.059 -0.034 0.000 0.904 2213 L HN 0.258 nan 8.230 nan 0.000 0.435 2214 E N 0.052 120.252 120.200 -0.000 0.000 2.077 2214 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 2214 E C 2.287 178.894 176.600 0.011 0.000 0.989 2214 E CA 1.076 57.480 56.400 0.007 0.000 0.800 2214 E CB 0.001 29.707 29.700 0.010 0.000 0.746 2214 E HN 0.228 nan 8.360 nan 0.000 0.452 2215 R N 0.761 121.269 120.500 0.014 0.000 2.075 2215 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 2215 R C 2.134 178.446 176.300 0.020 0.000 1.126 2215 R CA 1.063 57.175 56.100 0.020 0.000 0.963 2215 R CB 0.073 30.388 30.300 0.025 0.000 0.858 2215 R HN 0.067 nan 8.270 nan 0.000 0.435 2216 E N 0.591 120.802 120.200 0.019 0.000 2.058 2216 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 2216 E C 1.481 178.085 176.600 0.006 0.000 0.997 2216 E CA 1.387 57.796 56.400 0.015 0.000 0.801 2216 E CB -0.239 29.472 29.700 0.017 0.000 0.746 2216 E HN 0.363 nan 8.360 nan 0.000 0.450 2217 D N 0.230 120.634 120.400 0.007 0.000 2.178 2217 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 2217 D C 1.738 178.050 176.300 0.020 0.000 0.980 2217 D CA 1.237 55.242 54.000 0.009 0.000 0.842 2217 D CB -0.129 40.676 40.800 0.008 0.000 0.948 2217 D HN 0.161 nan 8.370 nan 0.000 0.472 2218 A N 0.479 123.312 122.820 0.022 0.000 1.929 2218 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 2218 A C 2.218 179.826 177.584 0.041 0.000 1.176 2218 A CA 1.035 53.090 52.037 0.030 0.000 0.628 2218 A CB -0.273 18.742 19.000 0.025 0.000 0.816 2218 A HN 0.034 nan 8.150 nan 0.000 0.444 2219 R N -1.143 119.379 120.500 0.036 0.000 2.081 2219 R HA -0.006 4.334 4.340 -0.001 0.000 0.235 2219 R C 1.022 177.368 176.300 0.077 0.000 1.131 2219 R CA 0.710 56.838 56.100 0.047 0.000 0.960 2219 R CB -0.524 29.786 30.300 0.016 0.000 0.856 2219 R HN 0.461 nan 8.270 nan 0.000 0.436 2223 W N 3.119 124.412 121.300 -0.011 0.000 2.494 2223 W HA 0.315 4.975 4.660 -0.000 0.000 0.286 2223 W C 1.428 177.941 176.519 -0.011 0.000 1.218 2223 W CA 0.968 58.306 57.345 -0.013 0.000 1.313 2223 W CB -0.076 29.374 29.460 -0.016 0.000 1.105 2223 W HN 0.198 nan 8.180 nan 0.000 0.561 2224 L N 0.145 121.548 121.223 0.300 0.000 2.217 2224 L HA -0.060 4.279 4.340 -0.001 0.000 0.211 2224 L C 2.276 179.160 176.870 0.024 0.000 1.107 2224 L CA 1.135 56.087 54.840 0.186 0.000 0.783 2224 L CB -0.553 41.617 42.059 0.186 0.000 0.919 2224 L HN -0.132 nan 8.230 nan 0.000 0.442 2225 R N -0.954 119.553 120.500 0.012 0.000 2.223 2225 R HA 0.086 4.425 4.340 -0.001 0.000 0.198 2225 R C 1.052 177.315 176.300 -0.062 0.000 0.984 2225 R CA -0.040 56.049 56.100 -0.019 0.000 1.018 2225 R CB 0.335 30.636 30.300 0.002 0.000 0.945 2225 R HN 0.047 nan 8.270 nan 0.000 0.479 2226 S N -0.479 115.162 115.700 -0.098 0.000 2.548 2226 S HA 0.104 4.574 4.470 -0.001 0.000 0.277 2226 S C 0.941 175.419 174.600 -0.203 0.000 1.315 2226 S CA -0.475 57.643 58.200 -0.137 0.000 1.050 2226 S CB 1.349 64.460 63.200 -0.147 0.000 0.918 2226 S HN 0.157 nan 8.310 nan 0.000 0.497 2227 S N 3.103 118.709 115.700 -0.157 0.000 2.348 2227 S HA 0.010 4.480 4.470 -0.001 0.000 0.219 2227 S C 1.124 175.604 174.600 -0.200 0.000 1.033 2227 S CA 0.872 58.974 58.200 -0.163 0.000 0.974 2227 S CB -0.308 62.829 63.200 -0.105 0.000 0.868 2227 S HN 0.941 nan 8.310 nan 0.000 0.459 2228 S N 0.000 115.602 115.700 -0.163 0.000 2.498 2228 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 2228 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 2228 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 2228 S HN 0.000 nan 8.310 nan 0.000 0.517