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 1r4a_1_F DATA FIRST_RESID 2172 DATA SEQUENCE PTEFEYLRKV LFEYMMGRET KTMAKVITTV LKFPDDQTQK ILEREDARLM DATA SEQUENCE F 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 2172 P HA 0.000 nan 4.420 nan 0.000 0.216 2172 P C 0.000 177.391 177.300 0.152 0.000 1.155 2172 P CA 0.000 63.152 63.100 0.087 0.000 0.800 2172 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2173 T N 0.736 115.369 114.554 0.132 0.000 3.009 2173 T HA 0.052 4.414 4.350 0.019 0.000 0.258 2173 T C 1.525 176.323 174.700 0.163 0.000 1.063 2173 T CA 1.342 63.513 62.100 0.118 0.000 1.139 2173 T CB 0.210 69.117 68.868 0.064 0.000 0.890 2173 T HN 0.307 nan 8.240 nan 0.000 0.471 2174 E N 0.365 120.667 120.200 0.169 0.000 2.152 2174 E HA -0.026 4.336 4.350 0.019 0.000 0.192 2174 E C 1.615 178.331 176.600 0.193 0.000 0.983 2174 E CA 0.717 57.207 56.400 0.149 0.000 0.818 2174 E CB -0.171 29.580 29.700 0.085 0.000 0.758 2174 E HN 0.432 nan 8.360 nan 0.000 0.467 2175 F N 1.643 121.647 119.950 0.089 0.000 2.146 2175 F HA -0.147 4.392 4.527 0.020 0.000 0.298 2175 F C 2.462 178.315 175.800 0.088 0.000 1.096 2175 F CA 1.336 59.384 58.000 0.081 0.000 1.275 2175 F CB -0.125 38.907 39.000 0.052 0.000 1.008 2175 F HN -0.000 nan 8.300 nan 0.000 0.480 2176 E N -0.993 119.369 120.200 0.270 0.000 2.077 2176 E HA -0.289 4.072 4.350 0.019 0.000 0.193 2176 E C 2.195 178.884 176.600 0.150 0.000 0.989 2176 E CA 1.231 57.734 56.400 0.172 0.000 0.800 2176 E CB -0.367 29.416 29.700 0.139 0.000 0.746 2176 E HN 0.496 nan 8.360 nan 0.000 0.452 2177 Y N 0.850 121.184 120.300 0.056 0.000 2.145 2177 Y HA -0.259 4.294 4.550 0.005 0.000 0.286 2177 Y C 2.150 178.058 175.900 0.013 0.000 1.145 2177 Y CA 1.686 59.804 58.100 0.030 0.000 1.148 2177 Y CB -0.400 38.072 38.460 0.020 0.000 0.981 2177 Y HN 0.162 nan 8.280 nan 0.000 0.507 2178 L N 0.858 122.148 121.223 0.112 0.000 2.012 2178 L HA -0.228 4.124 4.340 0.019 0.000 0.210 2178 L C 2.364 179.215 176.870 -0.031 0.000 1.073 2178 L CA 1.953 56.788 54.840 -0.009 0.000 0.748 2178 L CB -0.873 41.121 42.059 -0.107 0.000 0.891 2178 L HN 0.147 nan 8.230 nan 0.000 0.431 2179 R N -0.730 119.780 120.500 0.017 0.000 2.096 2179 R HA -0.148 4.204 4.340 0.019 0.000 0.235 2179 R C 2.370 178.708 176.300 0.063 0.000 1.127 2179 R CA 1.177 57.307 56.100 0.052 0.000 0.968 2179 R CB -0.297 30.047 30.300 0.073 0.000 0.861 2179 R HN 0.219 nan 8.270 nan 0.000 0.440 2180 K N 0.582 120.986 120.400 0.006 0.000 2.026 2180 K HA -0.092 4.239 4.320 0.019 0.000 0.208 2180 K C 1.898 178.502 176.600 0.007 0.000 1.048 2180 K CA 1.360 57.652 56.287 0.008 0.000 0.929 2180 K CB -0.287 32.167 32.500 -0.076 0.000 0.713 2180 K HN 0.046 nan 8.250 nan 0.000 0.439 2181 V N 1.493 121.331 119.914 -0.128 0.000 2.358 2181 V HA -0.227 3.904 4.120 0.019 0.000 0.246 2181 V C 2.450 178.536 176.094 -0.013 0.000 1.047 2181 V CA 1.230 63.453 62.300 -0.130 0.000 1.035 2181 V CB -0.378 31.296 31.823 -0.248 0.000 0.658 2181 V HN 0.197 nan 8.190 nan 0.000 0.452 2182 L N -0.722 120.509 121.223 0.014 0.000 2.093 2182 L HA -0.083 4.268 4.340 0.019 0.000 0.208 2182 L C 2.086 179.040 176.870 0.140 0.000 1.085 2182 L CA 1.769 56.649 54.840 0.066 0.000 0.755 2182 L CB -0.882 41.207 42.059 0.049 0.000 0.904 2182 L HN 0.371 nan 8.230 nan 0.000 0.435 2183 F N 0.349 120.309 119.950 0.018 0.000 2.134 2183 F HA -0.201 4.336 4.527 0.016 0.000 0.299 2183 F C 2.400 178.212 175.800 0.020 0.000 1.097 2183 F CA 1.764 59.776 58.000 0.019 0.000 1.264 2183 F CB -0.159 38.842 39.000 0.001 0.000 1.001 2183 F HN 0.128 nan 8.300 nan 0.000 0.479 2184 E N -0.566 119.595 120.200 -0.065 0.000 2.077 2184 E HA -0.246 4.116 4.350 0.019 0.000 0.193 2184 E C 2.055 178.573 176.600 -0.136 0.000 0.989 2184 E CA 1.671 57.987 56.400 -0.141 0.000 0.800 2184 E CB -0.855 28.841 29.700 -0.007 0.000 0.746 2184 E HN 0.602 nan 8.360 nan 0.000 0.452 2185 Y N 0.393 120.602 120.300 -0.153 0.000 2.114 2185 Y HA -0.205 4.355 4.550 0.017 0.000 0.284 2185 Y C 2.039 177.849 175.900 -0.149 0.000 1.143 2185 Y CA 2.081 60.104 58.100 -0.129 0.000 1.135 2185 Y CB -0.280 38.120 38.460 -0.099 0.000 0.980 2185 Y HN 0.019 nan 8.280 nan 0.000 0.499 2186 M N -0.614 118.912 119.600 -0.122 0.000 2.446 2186 M HA -0.209 4.283 4.480 0.019 0.000 0.263 2186 M C 1.210 177.328 176.300 -0.303 0.000 1.066 2186 M CA 1.089 56.265 55.300 -0.207 0.000 1.087 2186 M CB -0.162 32.408 32.600 -0.050 0.000 1.406 2186 M HN 0.328 nan 8.290 nan 0.000 0.459 2187 M N -0.635 118.730 119.600 -0.391 0.000 2.495 2187 M HA 0.215 4.707 4.480 0.019 0.000 0.237 2187 M C 1.037 177.170 176.300 -0.277 0.000 1.131 2187 M CA 0.392 55.468 55.300 -0.374 0.000 1.032 2187 M CB -0.645 31.624 32.600 -0.551 0.000 1.513 2187 M HN 0.444 nan 8.290 nan 0.000 0.488 2188 G N 2.283 110.900 108.800 -0.305 0.000 2.248 2188 G HA2 -0.254 3.717 3.960 0.019 0.000 0.263 2188 G HA3 -0.254 3.717 3.960 0.019 0.000 0.263 2188 G C -0.230 174.562 174.900 -0.181 0.000 1.082 2188 G CA -0.160 44.785 45.100 -0.259 0.000 0.863 2188 G HN 0.466 nan 8.290 nan 0.000 0.495 2189 R N -0.556 119.845 120.500 -0.164 0.000 2.534 2189 R HA 0.556 4.907 4.340 0.019 0.000 0.301 2189 R C 0.412 176.680 176.300 -0.052 0.000 0.961 2189 R CA -0.861 55.182 56.100 -0.094 0.000 0.871 2189 R CB 1.269 31.520 30.300 -0.083 0.000 1.170 2189 R HN 0.159 nan 8.270 nan 0.000 0.446 2190 E N 0.890 121.072 120.200 -0.030 0.000 2.294 2190 E HA -0.237 4.125 4.350 0.019 0.000 0.228 2190 E C 0.940 177.556 176.600 0.027 0.000 1.253 2190 E CA 1.255 57.653 56.400 -0.003 0.000 0.716 2190 E CB -0.975 28.725 29.700 0.001 0.000 1.184 2190 E HN 0.858 nan 8.360 nan 0.000 0.374 2191 T N -2.489 112.077 114.554 0.020 0.000 2.803 2191 T HA -0.290 4.071 4.350 0.019 0.000 0.269 2191 T C 1.700 176.504 174.700 0.173 0.000 1.052 2191 T CA 1.473 63.644 62.100 0.119 0.000 1.136 2191 T CB -0.086 68.751 68.868 -0.051 0.000 0.864 2191 T HN 0.224 nan 8.240 nan 0.000 0.467 2192 K N 1.204 121.651 120.400 0.079 0.000 2.062 2192 K HA 0.022 4.354 4.320 0.019 0.000 0.205 2192 K C 2.347 178.963 176.600 0.027 0.000 1.051 2192 K CA 1.773 58.092 56.287 0.053 0.000 0.941 2192 K CB -0.942 31.577 32.500 0.032 0.000 0.719 2192 K HN 0.401 nan 8.250 nan 0.000 0.440 2193 T N 1.314 115.883 114.554 0.024 0.000 2.812 2193 T HA -0.048 4.314 4.350 0.019 0.000 0.264 2193 T C 1.668 176.365 174.700 -0.004 0.000 1.042 2193 T CA 1.318 63.423 62.100 0.009 0.000 1.140 2193 T CB -0.086 68.788 68.868 0.011 0.000 0.870 2193 T HN 0.104 nan 8.240 nan 0.000 0.445 2194 M N 1.380 120.987 119.600 0.013 0.000 2.149 2194 M HA 0.008 4.500 4.480 0.019 0.000 0.261 2194 M C 2.822 179.050 176.300 -0.120 0.000 1.064 2194 M CA 1.323 56.612 55.300 -0.018 0.000 1.102 2194 M CB -1.456 31.186 32.600 0.070 0.000 1.369 2194 M HN 0.309 nan 8.290 nan 0.000 0.408 2195 A N 0.666 123.410 122.820 -0.128 0.000 1.940 2195 A HA -0.196 4.135 4.320 0.019 0.000 0.219 2195 A C 2.281 179.734 177.584 -0.218 0.000 1.176 2195 A CA 1.805 53.679 52.037 -0.271 0.000 0.631 2195 A CB -0.559 18.340 19.000 -0.168 0.000 0.814 2195 A HN 0.506 nan 8.150 nan 0.000 0.446 2196 K N -0.607 119.721 120.400 -0.119 0.000 2.057 2196 K HA -0.075 4.257 4.320 0.019 0.000 0.206 2196 K C 1.957 178.509 176.600 -0.081 0.000 1.050 2196 K CA 1.348 57.581 56.287 -0.089 0.000 0.935 2196 K CB -0.462 32.013 32.500 -0.041 0.000 0.715 2196 K HN 0.389 nan 8.250 nan 0.000 0.439 2197 V N 1.287 121.165 119.914 -0.060 0.000 2.453 2197 V HA -0.171 3.960 4.120 0.019 0.000 0.247 2197 V C 1.831 177.895 176.094 -0.051 0.000 1.048 2197 V CA 1.341 63.636 62.300 -0.009 0.000 1.049 2197 V CB -0.246 31.608 31.823 0.052 0.000 0.672 2197 V HN 0.237 nan 8.190 nan 0.000 0.457 2198 I N 1.642 122.120 120.570 -0.154 0.000 2.179 2198 I HA -0.215 3.967 4.170 0.019 0.000 0.242 2198 I C 2.776 178.732 176.117 -0.269 0.000 1.088 2198 I CA 2.198 63.368 61.300 -0.216 0.000 1.357 2198 I CB -0.865 36.921 38.000 -0.356 0.000 1.051 2198 I HN 0.543 nan 8.210 nan 0.000 0.409 2199 T N -2.640 111.683 114.554 -0.385 0.000 2.915 2199 T HA -0.104 4.258 4.350 0.019 0.000 0.269 2199 T C 1.735 176.401 174.700 -0.056 0.000 1.071 2199 T CA 1.629 63.482 62.100 -0.411 0.000 1.132 2199 T CB -0.678 67.946 68.868 -0.407 0.000 0.878 2199 T HN 0.246 nan 8.240 nan 0.000 0.479 2200 T N 1.823 116.349 114.554 -0.047 0.000 2.809 2200 T HA 0.030 4.391 4.350 0.019 0.000 0.260 2200 T C 2.195 176.915 174.700 0.034 0.000 1.039 2200 T CA 1.002 63.107 62.100 0.009 0.000 1.141 2200 T CB -0.531 68.340 68.868 0.004 0.000 0.869 2200 T HN 0.231 nan 8.240 nan 0.000 0.437 2201 V N 1.682 121.616 119.914 0.032 0.000 2.287 2201 V HA -0.058 4.074 4.120 0.019 0.000 0.248 2201 V C 2.114 178.236 176.094 0.046 0.000 1.053 2201 V CA 1.459 63.782 62.300 0.038 0.000 1.027 2201 V CB -0.591 31.268 31.823 0.060 0.000 0.646 2201 V HN 0.437 nan 8.190 nan 0.000 0.447 2202 L N -0.176 121.107 121.223 0.100 0.000 2.645 2202 L HA 0.140 4.491 4.340 0.019 0.000 0.234 2202 L C 0.757 177.753 176.870 0.210 0.000 1.165 2202 L CA 0.079 55.018 54.840 0.166 0.000 0.944 2202 L CB -0.698 41.547 42.059 0.309 0.000 1.149 2202 L HN 0.381 nan 8.230 nan 0.000 0.446 2203 K N -0.125 120.374 120.400 0.164 0.000 3.177 2203 K HA -0.229 4.102 4.320 0.019 0.000 0.266 2203 K C -0.185 176.516 176.600 0.168 0.000 0.937 2203 K CA 0.280 56.644 56.287 0.128 0.000 0.702 2203 K CB -1.703 30.828 32.500 0.051 0.000 1.365 2203 K HN 0.041 nan 8.250 nan 0.000 0.466 2204 F N 1.473 121.407 119.950 -0.028 0.000 2.589 2204 F HA 0.059 4.599 4.527 0.022 0.000 0.352 2204 F C -0.799 174.990 175.800 -0.019 0.000 1.168 2204 F CA -1.608 56.376 58.000 -0.026 0.000 1.353 2204 F CB -0.192 38.788 39.000 -0.033 0.000 1.116 2204 F HN 0.098 nan 8.300 nan 0.000 0.608 2205 P HA 0.038 nan 4.420 nan 0.000 0.274 2205 P C 0.041 177.394 177.300 0.087 0.000 1.237 2205 P CA -0.240 62.897 63.100 0.060 0.000 0.793 2205 P CB 0.863 32.571 31.700 0.012 0.000 0.977 2206 D N 1.018 121.451 120.400 0.054 0.000 2.158 2206 D HA -0.186 4.465 4.640 0.019 0.000 0.197 2206 D C 1.295 177.622 176.300 0.045 0.000 0.995 2206 D CA 1.632 55.659 54.000 0.045 0.000 0.846 2206 D CB -0.254 40.563 40.800 0.028 0.000 0.941 2206 D HN 0.542 nan 8.370 nan 0.000 0.456 2207 D N 1.257 121.682 120.400 0.042 0.000 2.078 2207 D HA -0.210 4.442 4.640 0.019 0.000 0.193 2207 D C 1.956 178.289 176.300 0.055 0.000 0.990 2207 D CA 1.136 55.159 54.000 0.038 0.000 0.827 2207 D CB -0.949 39.868 40.800 0.029 0.000 0.975 2207 D HN 0.265 nan 8.370 nan 0.000 0.451 2208 Q N 0.037 119.888 119.800 0.084 0.000 2.061 2208 Q HA -0.119 4.233 4.340 0.019 0.000 0.204 2208 Q C 2.386 178.453 176.000 0.112 0.000 0.984 2208 Q CA 2.027 57.907 55.803 0.128 0.000 0.846 2208 Q CB -0.424 28.451 28.738 0.229 0.000 0.902 2208 Q HN 0.367 nan 8.270 nan 0.000 0.421 2209 T N 0.980 115.600 114.554 0.111 0.000 2.665 2209 T HA -0.255 4.107 4.350 0.019 0.000 0.268 2209 T C 1.758 176.459 174.700 0.003 0.000 1.035 2209 T CA 1.637 63.755 62.100 0.029 0.000 1.151 2209 T CB -0.234 68.654 68.868 0.034 0.000 0.862 2209 T HN 0.340 nan 8.240 nan 0.000 0.438 2210 Q N 0.239 120.051 119.800 0.020 0.000 2.167 2210 Q HA -0.117 4.235 4.340 0.019 0.000 0.202 2210 Q C 2.239 178.247 176.000 0.012 0.000 0.970 2210 Q CA 1.188 56.998 55.803 0.012 0.000 0.855 2210 Q CB -0.012 28.735 28.738 0.016 0.000 0.911 2210 Q HN 0.235 nan 8.270 nan 0.000 0.438 2211 K N 0.668 121.080 120.400 0.021 0.000 2.097 2211 K HA -0.076 4.255 4.320 0.019 0.000 0.205 2211 K C 1.674 178.282 176.600 0.014 0.000 1.050 2211 K CA 1.244 57.544 56.287 0.022 0.000 0.938 2211 K CB -0.174 32.345 32.500 0.033 0.000 0.718 2211 K HN 0.269 nan 8.250 nan 0.000 0.442 2212 I N 0.319 120.890 120.570 0.001 0.000 2.233 2212 I HA -0.154 4.028 4.170 0.019 0.000 0.243 2212 I C 0.526 176.633 176.117 -0.016 0.000 1.093 2212 I CA 0.574 61.862 61.300 -0.021 0.000 1.380 2212 I CB -0.118 37.828 38.000 -0.089 0.000 1.067 2212 I HN -0.021 nan 8.210 nan 0.000 0.413 2213 L N 1.999 123.208 121.223 -0.023 0.000 2.401 2213 L HA 0.146 4.497 4.340 0.019 0.000 0.283 2213 L C 0.497 177.369 176.870 0.003 0.000 1.151 2213 L CA 0.636 55.468 54.840 -0.012 0.000 0.942 2213 L CB 0.131 42.178 42.059 -0.020 0.000 1.283 2213 L HN 0.352 nan 8.230 nan 0.000 0.442 2214 E N 0.493 120.700 120.200 0.012 0.000 1.471 2214 E HA -0.141 4.221 4.350 0.019 0.000 0.231 2214 E C 1.477 178.091 176.600 0.024 0.000 1.060 2214 E CA -0.055 56.355 56.400 0.018 0.000 1.360 2214 E CB -0.224 29.486 29.700 0.016 0.000 4.400 2214 E HN 0.521 nan 8.360 nan 0.000 0.786 2215 R N 1.642 122.155 120.500 0.022 0.000 2.092 2215 R HA -0.132 4.220 4.340 0.019 0.000 0.231 2215 R C 1.984 178.302 176.300 0.030 0.000 1.119 2215 R CA 2.012 58.126 56.100 0.023 0.000 0.970 2215 R CB 0.070 30.383 30.300 0.021 0.000 0.864 2215 R HN -0.034 nan 8.270 nan 0.000 0.440 2216 E N 1.025 121.246 120.200 0.034 0.000 2.051 2216 E HA -0.184 4.177 4.350 0.019 0.000 0.192 2216 E C 1.477 178.103 176.600 0.043 0.000 0.991 2216 E CA 1.849 58.276 56.400 0.044 0.000 0.799 2216 E CB -0.230 29.497 29.700 0.044 0.000 0.748 2216 E HN 0.305 nan 8.360 nan 0.000 0.449 2217 D N -0.406 120.016 120.400 0.037 0.000 2.097 2217 D HA -0.123 4.528 4.640 0.019 0.000 0.195 2217 D C 1.619 177.955 176.300 0.060 0.000 0.989 2217 D CA 1.527 55.551 54.000 0.040 0.000 0.827 2217 D CB -0.330 40.488 40.800 0.029 0.000 0.966 2217 D HN 0.291 nan 8.370 nan 0.000 0.456 2218 A N 0.696 123.553 122.820 0.062 0.000 2.178 2218 A HA -0.152 4.179 4.320 0.019 0.000 0.218 2218 A C 2.042 179.704 177.584 0.131 0.000 1.157 2218 A CA 1.121 53.213 52.037 0.092 0.000 0.689 2218 A CB -0.224 18.814 19.000 0.063 0.000 0.787 2218 A HN 0.016 nan 8.150 nan 0.000 0.465 2219 R N -0.126 120.431 120.500 0.095 0.000 2.156 2219 R HA 0.223 4.575 4.340 0.019 0.000 0.207 2219 R C 1.580 177.977 176.300 0.162 0.000 1.040 2219 R CA 0.943 57.099 56.100 0.094 0.000 1.013 2219 R CB -0.853 29.467 30.300 0.034 0.000 0.931 2219 R HN 0.434 nan 8.270 nan 0.000 0.465 2220 L N 0.275 121.568 121.223 0.116 0.000 2.191 2220 L HA -0.084 4.268 4.340 0.019 0.000 0.212 2220 L C 2.098 179.024 176.870 0.093 0.000 1.103 2220 L CA 1.199 56.092 54.840 0.088 0.000 0.769 2220 L CB -0.355 41.732 42.059 0.046 0.000 0.908 2220 L HN 0.252 nan 8.230 nan 0.000 0.438 2221 M N -1.204 118.475 119.600 0.131 0.000 2.521 2221 M HA -0.137 4.354 4.480 0.019 0.000 0.260 2221 M C -0.154 175.938 176.300 -0.347 0.000 1.068 2221 M CA 1.413 56.676 55.300 -0.062 0.000 1.060 2221 M CB -0.176 32.413 32.600 -0.020 0.000 1.398 2221 M HN 0.025 nan 8.290 nan 0.000 0.473 2222 F N 0.000 119.942 119.950 -0.014 0.000 2.286 2222 F HA 0.000 4.538 4.527 0.018 0.000 0.279 2222 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 2222 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 2222 F HN 0.000 nan 8.300 nan 0.000 0.574