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 2aff_1_B DATA FIRST_RESID 228 DATA SEQUENCE VDXQGPXPVC XPTFLERRKS QVAELNDDDK DDEIVFKQPI 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 228 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 228 V C 0.000 176.091 176.094 -0.005 0.000 1.182 228 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 228 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 232 G N 1.804 110.596 108.800 -0.014 0.000 3.008 232 G HA2 0.461 4.414 3.960 -0.012 0.000 0.181 232 G HA3 0.461 4.413 3.960 -0.013 0.000 0.181 232 G C -2.122 172.766 174.900 -0.019 0.000 1.309 232 G CA 0.074 45.166 45.100 -0.014 0.000 1.009 232 G HN -0.285 7.996 8.290 -0.015 0.000 0.584 236 V N 2.264 122.118 119.914 -0.101 0.000 2.788 236 V HA -0.068 3.985 4.120 -0.111 0.000 0.307 236 V C 0.901 176.908 176.094 -0.145 0.000 1.069 236 V CA -0.632 61.605 62.300 -0.105 0.000 1.173 236 V CB 0.817 32.604 31.823 -0.061 0.000 0.925 236 V HN -0.146 8.000 8.190 -0.074 0.000 0.492 240 T N 2.629 117.231 114.554 0.080 0.000 2.737 240 T HA -0.135 4.238 4.350 0.039 0.000 0.265 240 T C 0.828 175.581 174.700 0.090 0.000 1.038 240 T CA 2.681 64.823 62.100 0.071 0.000 1.144 240 T CB -0.103 68.809 68.868 0.074 0.000 0.866 240 T HN -0.061 8.230 8.240 0.084 0.000 0.434 241 F N 1.938 121.886 119.950 -0.003 0.000 2.095 241 F HA -0.291 4.234 4.527 -0.004 0.000 0.298 241 F C 1.177 176.976 175.800 -0.003 0.000 1.104 241 F CA 3.537 61.535 58.000 -0.003 0.000 1.232 241 F CB -0.061 38.936 39.000 -0.004 0.000 0.987 241 F HN -0.154 8.311 8.300 0.274 0.000 0.475 242 L N -2.493 118.796 121.223 0.110 0.000 2.046 242 L HA -0.476 3.851 4.340 -0.022 0.000 0.208 242 L C 2.203 179.029 176.870 -0.073 0.000 1.077 242 L CA 3.077 57.923 54.840 0.010 0.000 0.747 242 L CB -0.650 41.453 42.059 0.075 0.000 0.896 242 L HN -0.163 8.199 8.230 0.220 0.000 0.432 243 E N -0.962 119.211 120.200 -0.045 0.000 2.106 243 E HA -0.378 3.947 4.350 -0.041 0.000 0.192 243 E C 2.688 179.233 176.600 -0.091 0.000 0.984 243 E CA 3.312 59.682 56.400 -0.050 0.000 0.806 243 E CB -0.450 29.236 29.700 -0.023 0.000 0.750 243 E HN -0.395 7.961 8.360 -0.006 0.000 0.458 244 R N -1.028 119.390 120.500 -0.136 0.000 2.081 244 R HA -0.331 3.944 4.340 -0.108 0.000 0.235 244 R C 2.625 178.802 176.300 -0.206 0.000 1.131 244 R CA 3.537 59.538 56.100 -0.165 0.000 0.960 244 R CB -0.260 29.921 30.300 -0.198 0.000 0.856 244 R HN -0.146 8.046 8.270 -0.131 0.000 0.436 245 R N -2.007 118.312 120.500 -0.301 0.000 2.081 245 R HA -0.287 3.899 4.340 -0.256 0.000 0.235 245 R C 2.014 178.231 176.300 -0.138 0.000 1.131 245 R CA 2.456 58.401 56.100 -0.260 0.000 0.960 245 R CB -0.703 29.411 30.300 -0.310 0.000 0.856 245 R HN -0.266 7.777 8.270 -0.378 0.000 0.436 246 K N -0.058 120.278 120.400 -0.107 0.000 2.057 246 K HA -0.298 3.990 4.320 -0.054 0.000 0.207 246 K C 2.371 178.937 176.600 -0.057 0.000 1.049 246 K CA 3.434 59.682 56.287 -0.064 0.000 0.931 246 K CB -0.301 32.172 32.500 -0.046 0.000 0.714 246 K HN -0.287 7.891 8.250 -0.119 0.000 0.440 247 S N -0.745 114.916 115.700 -0.065 0.000 2.368 247 S HA -0.342 4.104 4.470 -0.040 0.000 0.224 247 S C 1.844 176.412 174.600 -0.053 0.000 1.029 247 S CA 3.789 61.958 58.200 -0.052 0.000 0.988 247 S CB -0.083 63.086 63.200 -0.052 0.000 0.838 247 S HN -0.070 8.120 8.310 -0.079 0.073 0.462 248 Q N 1.589 121.345 119.800 -0.072 0.000 2.096 248 Q HA -0.289 4.018 4.340 -0.055 0.000 0.204 248 Q C 2.487 178.457 176.000 -0.050 0.000 0.982 248 Q CA 2.786 58.549 55.803 -0.066 0.000 0.850 248 Q CB -0.458 28.224 28.738 -0.093 0.000 0.901 248 Q HN 0.272 8.306 8.270 -0.094 0.180 0.422 249 V N -1.142 118.741 119.914 -0.051 0.000 2.343 249 V HA -0.442 3.659 4.120 -0.032 0.000 0.247 249 V C 2.533 178.611 176.094 -0.027 0.000 1.051 249 V CA 3.918 66.197 62.300 -0.035 0.000 1.036 249 V CB -0.687 31.116 31.823 -0.033 0.000 0.654 249 V HN 0.162 8.226 8.190 -0.062 0.088 0.451 250 A N 0.004 122.808 122.820 -0.028 0.000 1.972 250 A HA -0.245 4.064 4.320 -0.017 0.000 0.219 250 A C 1.410 178.983 177.584 -0.020 0.000 1.169 250 A CA 2.812 54.837 52.037 -0.021 0.000 0.635 250 A CB -0.293 18.694 19.000 -0.021 0.000 0.810 250 A HN -0.312 7.738 8.150 -0.034 0.080 0.446 251 E N -3.977 116.209 120.200 -0.024 0.000 2.427 251 E HA -0.055 4.285 4.350 -0.018 0.000 0.196 251 E C -0.121 176.468 176.600 -0.018 0.000 1.028 251 E CA 0.325 56.713 56.400 -0.021 0.000 0.864 251 E CB 0.323 30.008 29.700 -0.025 0.000 0.813 251 E HN -0.185 8.037 8.360 -0.030 0.120 0.514 252 L N -2.800 118.412 121.223 -0.019 0.000 2.492 252 L HA 0.028 4.360 4.340 -0.014 0.000 0.263 252 L C -1.317 175.547 176.870 -0.011 0.000 1.062 252 L CA -0.688 54.143 54.840 -0.015 0.000 0.817 252 L CB 1.495 43.544 42.059 -0.017 0.000 1.441 252 L HN -0.524 7.480 8.230 -0.022 0.214 0.493 253 N N -3.386 115.309 118.700 -0.007 0.000 3.522 253 N HA 0.170 4.907 4.740 -0.005 0.000 0.328 253 N C -0.820 174.689 175.510 -0.002 0.000 1.623 253 N CA -0.559 52.488 53.050 -0.005 0.000 0.812 253 N CB 2.394 40.879 38.487 -0.004 0.000 2.008 253 N HN -0.102 8.274 8.380 -0.007 0.000 0.601 254 D N 0.957 121.357 120.400 0.000 0.000 2.362 254 D HA -0.251 4.391 4.640 0.004 0.000 0.215 254 D C 0.877 177.179 176.300 0.005 0.000 0.978 254 D CA 3.102 57.104 54.000 0.003 0.000 0.921 254 D CB -0.644 40.158 40.800 0.003 0.000 0.895 254 D HN 0.494 8.864 8.370 -0.000 0.000 0.494 255 D N -0.980 119.422 120.400 0.002 0.000 2.350 255 D HA -0.189 4.454 4.640 0.005 0.000 0.216 255 D C 1.915 178.218 176.300 0.004 0.000 0.968 255 D CA 1.997 55.999 54.000 0.003 0.000 0.894 255 D CB -0.844 39.956 40.800 0.000 0.000 0.909 255 D HN 0.115 8.389 8.370 0.000 0.096 0.520 256 D N 0.149 120.551 120.400 0.004 0.000 2.203 256 D HA -0.332 4.309 4.640 0.001 0.000 0.199 256 D C 0.695 177.002 176.300 0.013 0.000 0.997 256 D CA 2.442 56.445 54.000 0.005 0.000 0.863 256 D CB -0.467 40.336 40.800 0.005 0.000 0.928 256 D HN 0.427 8.607 8.370 0.002 0.191 0.458 257 K N -2.900 117.510 120.400 0.017 0.000 2.192 257 K HA -0.354 3.985 4.320 0.032 0.000 0.214 257 K C 1.035 177.654 176.600 0.032 0.000 1.046 257 K CA 2.510 58.813 56.287 0.026 0.000 0.937 257 K CB 0.024 32.538 32.500 0.023 0.000 0.734 257 K HN -0.670 7.568 8.250 0.014 0.020 0.473 258 D N -1.827 118.585 120.400 0.020 0.000 2.973 258 D HA 0.211 4.866 4.640 0.025 0.000 0.263 258 D C -0.483 175.820 176.300 0.005 0.000 1.266 258 D CA -0.490 53.519 54.000 0.016 0.000 0.975 258 D CB -1.310 39.496 40.800 0.011 0.000 1.032 258 D HN -0.605 7.744 8.370 0.015 0.030 0.510 259 D N 0.962 121.366 120.400 0.008 0.000 1.544 259 D HA -0.183 4.467 4.640 -0.001 -0.011 0.318 259 D C 0.622 176.912 176.300 -0.017 0.000 1.307 259 D CA 1.938 55.937 54.000 -0.002 0.000 1.092 259 D CB 0.408 41.212 40.800 0.006 0.000 1.993 259 D HN -0.515 7.802 8.370 0.021 0.066 0.653 260 E N -3.291 116.890 120.200 -0.031 0.000 2.933 260 E HA 0.071 4.396 4.350 -0.041 0.000 0.175 260 E C -1.323 175.224 176.600 -0.088 0.000 0.932 260 E CA -0.318 56.056 56.400 -0.043 0.000 1.340 260 E CB 0.457 30.148 29.700 -0.015 0.000 1.025 260 E HN 0.108 8.449 8.360 -0.032 0.000 0.461 261 I N 0.888 121.370 120.570 -0.146 0.000 2.404 261 I HA 0.130 4.154 4.170 -0.244 0.000 0.293 261 I C -1.000 174.820 176.117 -0.495 0.000 0.992 261 I CA -0.321 60.800 61.300 -0.298 0.000 1.149 261 I CB 1.303 39.124 38.000 -0.298 0.000 1.315 261 I HN -0.406 7.735 8.210 -0.115 0.000 0.446 262 V N 5.609 125.200 119.914 -0.537 0.000 2.540 262 V HA 0.184 4.028 4.120 -0.460 0.000 0.302 262 V C -0.760 174.972 176.094 -0.604 0.000 1.035 262 V CA -0.538 61.470 62.300 -0.487 0.000 0.873 262 V CB 2.022 33.724 31.823 -0.202 0.000 0.992 262 V HN 0.213 8.147 8.190 -0.428 0.000 0.428 263 F N 5.179 125.133 119.950 0.006 0.000 2.391 263 F HA 0.165 4.695 4.527 0.005 0.000 0.359 263 F C 0.313 176.115 175.800 0.004 0.000 1.122 263 F CA -0.638 57.365 58.000 0.005 0.000 1.120 263 F CB 0.550 39.553 39.000 0.005 0.000 1.142 263 F HN 0.160 8.351 8.300 -0.182 0.000 0.483 264 K N 4.395 124.881 120.400 0.143 0.000 2.025 264 K HA -0.186 4.170 4.320 0.059 0.000 0.207 264 K C -0.291 176.364 176.600 0.092 0.000 1.049 264 K CA 1.197 57.534 56.287 0.085 0.000 0.933 264 K CB 0.378 32.911 32.500 0.056 0.000 0.714 264 K HN 0.476 8.811 8.250 0.143 0.000 0.438 265 Q N -0.952 118.913 119.800 0.108 0.000 2.205 265 Q HA 0.291 4.663 4.340 0.054 0.000 0.249 265 Q C -2.188 173.853 176.000 0.067 0.000 0.948 265 Q CA -2.491 53.354 55.803 0.071 0.000 0.895 265 Q CB 0.460 29.229 28.738 0.051 0.000 1.249 265 Q HN -0.253 8.099 8.270 0.138 0.000 0.458 266 P HA 0.106 4.541 4.420 0.025 0.000 0.269 266 P C -1.393 175.889 177.300 -0.030 0.000 1.215 266 P CA 0.204 63.311 63.100 0.012 0.000 0.780 266 P CB 0.647 32.350 31.700 0.005 0.000 0.898 267 I N 0.000 120.533 120.570 -0.062 0.000 2.984 267 I HA 0.000 4.093 4.170 -0.129 0.000 0.288 267 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 267 I CB 0.000 37.842 38.000 -0.263 0.000 1.214 267 I HN 0.000 8.187 8.210 -0.039 0.000 0.494