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 3a2a_1_D DATA FIRST_RESID 226 DATA SEQUENCE RQLLRLKQMN VQLAAKIQHL EFSCSEKEQE IERLNKLLRQ H 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 226 R HA 0.000 nan 4.340 nan 0.000 0.208 226 R C 0.000 176.300 176.300 -0.000 0.000 0.893 226 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 226 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 227 Q N 1.103 120.903 119.800 -0.000 0.000 2.302 227 Q HA 0.123 4.464 4.340 0.002 0.000 0.202 227 Q C 1.445 177.445 176.000 0.000 0.000 0.936 227 Q CA 0.591 56.394 55.803 -0.000 0.000 0.886 227 Q CB 0.454 29.192 28.738 0.000 0.000 0.986 227 Q HN 0.232 nan 8.270 nan 0.000 0.487 228 L N 1.006 122.230 121.223 0.000 0.000 2.700 228 L HA -0.001 4.340 4.340 0.002 0.000 0.240 228 L C 0.827 177.698 176.870 0.000 0.000 1.162 228 L CA 0.838 55.678 54.840 0.000 0.000 0.874 228 L CB 0.047 42.106 42.059 0.000 0.000 1.001 228 L HN 0.408 nan 8.230 nan 0.000 0.447 229 L N -5.395 115.828 121.223 -0.000 0.000 4.470 229 L HA 0.275 4.616 4.340 0.002 0.000 0.444 229 L C 1.294 178.164 176.870 -0.001 0.000 1.083 229 L CA -0.227 54.613 54.840 -0.000 0.000 1.613 229 L CB -0.707 41.351 42.059 -0.001 0.000 1.591 229 L HN 0.020 nan 8.230 nan 0.000 0.608 230 R N 0.489 120.989 120.500 -0.001 0.000 2.307 230 R HA -0.300 4.041 4.340 0.002 0.000 0.186 230 R C 1.588 177.888 176.300 -0.000 0.000 1.049 230 R CA 3.233 59.333 56.100 -0.001 0.000 0.295 230 R CB -0.909 29.391 30.300 -0.000 0.000 0.655 230 R HN 0.471 nan 8.270 nan 0.000 0.236 231 L N 0.500 121.723 121.223 0.000 0.000 2.056 231 L HA -0.108 4.233 4.340 0.002 0.000 0.207 231 L C 2.382 179.252 176.870 0.001 0.000 1.078 231 L CA 1.854 56.695 54.840 0.001 0.000 0.749 231 L CB -1.085 40.975 42.059 0.001 0.000 0.901 231 L HN 0.382 nan 8.230 nan 0.000 0.433 232 K N -0.444 119.956 120.400 0.001 0.000 2.032 232 K HA -0.249 4.072 4.320 0.002 0.000 0.209 232 K C 2.036 178.636 176.600 0.000 0.000 1.048 232 K CA 1.510 57.797 56.287 0.001 0.000 0.927 232 K CB -0.154 32.346 32.500 0.000 0.000 0.712 232 K HN 0.307 nan 8.250 nan 0.000 0.441 233 Q N 0.313 120.113 119.800 -0.000 0.000 2.061 233 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 233 Q C 2.188 178.187 176.000 -0.001 0.000 0.984 233 Q CA 1.429 57.231 55.803 -0.001 0.000 0.846 233 Q CB 0.041 28.778 28.738 -0.002 0.000 0.902 233 Q HN 0.224 nan 8.270 nan 0.000 0.421 234 M N 0.854 120.454 119.600 -0.000 0.000 2.175 234 M HA -0.160 4.321 4.480 0.002 0.000 0.264 234 M C 1.860 178.161 176.300 0.002 0.000 1.063 234 M CA 1.282 56.582 55.300 0.001 0.000 1.119 234 M CB -1.108 31.493 32.600 0.001 0.000 1.377 234 M HN 0.375 nan 8.290 nan 0.000 0.415 235 N N 0.079 118.780 118.700 0.003 0.000 2.166 235 N HA -0.119 4.622 4.740 0.002 0.000 0.186 235 N C 1.538 177.050 175.510 0.005 0.000 1.019 235 N CA 1.318 54.370 53.050 0.004 0.000 0.856 235 N CB 0.213 38.702 38.487 0.004 0.000 0.993 235 N HN 0.161 nan 8.380 nan 0.000 0.426 236 V N 1.621 121.537 119.914 0.003 0.000 2.343 236 V HA -0.234 3.887 4.120 0.002 0.000 0.247 236 V C 2.400 178.495 176.094 0.003 0.000 1.051 236 V CA 1.659 63.960 62.300 0.002 0.000 1.036 236 V CB -0.585 31.238 31.823 -0.000 0.000 0.654 236 V HN 0.379 nan 8.190 nan 0.000 0.451 237 Q N -0.386 119.415 119.800 0.001 0.000 2.084 237 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 237 Q C 2.284 178.287 176.000 0.005 0.000 0.978 237 Q CA 1.539 57.341 55.803 -0.000 0.000 0.844 237 Q CB -0.266 28.470 28.738 -0.003 0.000 0.898 237 Q HN 0.532 nan 8.270 nan 0.000 0.426 238 L N 0.135 121.362 121.223 0.008 0.000 2.056 238 L HA -0.130 4.211 4.340 0.002 0.000 0.207 238 L C 2.496 179.378 176.870 0.019 0.000 1.078 238 L CA 0.886 55.734 54.840 0.013 0.000 0.749 238 L CB -0.539 41.527 42.059 0.011 0.000 0.901 238 L HN 0.214 nan 8.230 nan 0.000 0.433 239 A N -0.021 122.809 122.820 0.016 0.000 1.969 239 A HA -0.122 4.199 4.320 0.002 0.000 0.218 239 A C 2.519 180.119 177.584 0.027 0.000 1.169 239 A CA 1.583 53.632 52.037 0.020 0.000 0.635 239 A CB -0.589 18.419 19.000 0.014 0.000 0.810 239 A HN 0.391 nan 8.150 nan 0.000 0.445 240 A N 0.029 122.863 122.820 0.023 0.000 1.873 240 A HA -0.130 4.191 4.320 0.002 0.000 0.215 240 A C 2.074 179.690 177.584 0.054 0.000 1.186 240 A CA 2.222 54.276 52.037 0.028 0.000 0.616 240 A CB -0.413 18.592 19.000 0.009 0.000 0.823 240 A HN 0.455 nan 8.150 nan 0.000 0.442 241 K N 0.243 120.670 120.400 0.045 0.000 2.057 241 K HA -0.041 4.280 4.320 0.002 0.000 0.207 241 K C 1.631 178.291 176.600 0.100 0.000 1.049 241 K CA 1.559 57.887 56.287 0.069 0.000 0.931 241 K CB -0.523 32.001 32.500 0.040 0.000 0.714 241 K HN 0.511 nan 8.250 nan 0.000 0.440 242 I N 0.371 120.982 120.570 0.069 0.000 2.127 242 I HA -0.332 3.839 4.170 0.002 0.000 0.241 242 I C 2.516 178.680 176.117 0.078 0.000 1.075 242 I CA 1.549 62.887 61.300 0.064 0.000 1.334 242 I CB -0.361 37.664 38.000 0.042 0.000 1.040 242 I HN 0.320 nan 8.210 nan 0.000 0.405 243 Q N 0.249 120.095 119.800 0.077 0.000 2.112 243 Q HA -0.307 4.034 4.340 0.002 0.000 0.206 243 Q C 2.141 178.211 176.000 0.116 0.000 0.987 243 Q CA 2.073 57.924 55.803 0.080 0.000 0.858 243 Q CB -0.318 28.453 28.738 0.054 0.000 0.905 243 Q HN 0.532 nan 8.270 nan 0.000 0.420 244 H N -0.847 118.254 119.070 0.052 0.000 2.353 244 H HA -0.057 4.500 4.556 0.001 0.000 0.300 244 H C 1.628 177.032 175.328 0.128 0.000 1.090 244 H CA 1.866 57.964 56.048 0.083 0.000 1.327 244 H CB -0.088 29.703 29.762 0.048 0.000 1.383 244 H HN 0.260 nan 8.280 nan 0.000 0.508 245 L N 0.024 121.321 121.223 0.124 0.000 2.056 245 L HA -0.125 4.216 4.340 0.002 0.000 0.207 245 L C 2.428 179.314 176.870 0.027 0.000 1.078 245 L CA 1.475 56.354 54.840 0.065 0.000 0.749 245 L CB -0.350 41.757 42.059 0.081 0.000 0.901 245 L HN 0.419 nan 8.230 nan 0.000 0.433 246 E N -0.405 119.826 120.200 0.051 0.000 2.077 246 E HA -0.263 4.088 4.350 0.002 0.000 0.193 246 E C 2.039 178.669 176.600 0.050 0.000 0.989 246 E CA 1.411 57.837 56.400 0.044 0.000 0.800 246 E CB -0.169 29.566 29.700 0.059 0.000 0.746 246 E HN 0.359 nan 8.360 nan 0.000 0.452 247 F N 1.345 121.242 119.950 -0.089 0.000 2.102 247 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 247 F C 2.705 178.425 175.800 -0.133 0.000 1.105 247 F CA 1.668 59.601 58.000 -0.112 0.000 1.239 247 F CB -0.427 38.488 39.000 -0.143 0.000 0.991 247 F HN -0.102 nan 8.300 nan 0.000 0.474 248 S N -0.825 114.788 115.700 -0.144 0.000 2.382 248 S HA -0.240 4.231 4.470 0.002 0.000 0.228 248 S C 2.343 176.838 174.600 -0.175 0.000 1.027 248 S CA 1.732 59.816 58.200 -0.193 0.000 0.991 248 S CB -1.189 61.937 63.200 -0.124 0.000 0.823 248 S HN 0.551 nan 8.310 nan 0.000 0.469 249 C N 1.449 120.678 119.300 -0.117 0.000 2.440 249 C HA 0.035 4.496 4.460 0.002 0.000 0.278 249 C C 3.326 178.242 174.990 -0.124 0.000 1.295 249 C CA 1.270 60.233 59.018 -0.091 0.000 1.738 249 C CB -1.353 26.359 27.740 -0.047 0.000 1.987 249 C HN 0.866 nan 8.230 nan 0.000 0.492 250 S N -0.112 115.484 115.700 -0.174 0.000 2.458 250 S HA -0.098 4.373 4.470 0.002 0.000 0.223 250 S C 1.716 176.170 174.600 -0.243 0.000 1.019 250 S CA 1.318 59.416 58.200 -0.170 0.000 0.937 250 S CB -0.491 62.629 63.200 -0.134 0.000 0.788 250 S HN 0.723 nan 8.310 nan 0.000 0.511 251 E N 1.299 121.265 120.200 -0.390 0.000 2.058 251 E HA -0.164 4.187 4.350 0.002 0.000 0.194 251 E C 2.012 178.492 176.600 -0.199 0.000 0.997 251 E CA 1.262 57.438 56.400 -0.373 0.000 0.801 251 E CB -0.058 29.351 29.700 -0.485 0.000 0.746 251 E HN 0.560 nan 8.360 nan 0.000 0.450 252 K N 0.023 120.326 120.400 -0.161 0.000 2.103 252 K HA -0.151 4.170 4.320 0.002 0.000 0.204 252 K C 2.188 178.740 176.600 -0.079 0.000 1.052 252 K CA 1.192 57.419 56.287 -0.099 0.000 0.945 252 K CB -0.056 32.398 32.500 -0.077 0.000 0.722 252 K HN 0.021 nan 8.250 nan 0.000 0.443 253 E N 1.878 122.028 120.200 -0.084 0.000 2.051 253 E HA -0.236 4.115 4.350 0.002 0.000 0.192 253 E C 2.034 178.598 176.600 -0.059 0.000 0.991 253 E CA 1.504 57.867 56.400 -0.062 0.000 0.799 253 E CB -0.100 29.565 29.700 -0.058 0.000 0.748 253 E HN 0.265 nan 8.360 nan 0.000 0.449 254 Q N 0.299 120.053 119.800 -0.077 0.000 2.096 254 Q HA -0.272 4.069 4.340 0.002 0.000 0.204 254 Q C 2.202 178.170 176.000 -0.053 0.000 0.982 254 Q CA 2.031 57.795 55.803 -0.065 0.000 0.850 254 Q CB -0.251 28.436 28.738 -0.085 0.000 0.901 254 Q HN 0.475 nan 8.270 nan 0.000 0.422 255 E N 0.198 120.362 120.200 -0.060 0.000 2.077 255 E HA -0.191 4.160 4.350 0.002 0.000 0.193 255 E C 2.024 178.605 176.600 -0.031 0.000 0.989 255 E CA 1.309 57.683 56.400 -0.044 0.000 0.800 255 E CB -0.209 29.462 29.700 -0.048 0.000 0.746 255 E HN 0.519 nan 8.360 nan 0.000 0.452 256 I N 1.201 121.752 120.570 -0.033 0.000 2.208 256 I HA -0.282 3.889 4.170 0.002 0.000 0.245 256 I C 2.289 178.395 176.117 -0.018 0.000 1.097 256 I CA 1.530 62.816 61.300 -0.023 0.000 1.363 256 I CB -0.243 37.742 38.000 -0.025 0.000 1.051 256 I HN 0.193 nan 8.210 nan 0.000 0.413 257 E N 0.265 120.452 120.200 -0.021 0.000 2.110 257 E HA -0.277 4.074 4.350 0.002 0.000 0.193 257 E C 2.264 178.859 176.600 -0.009 0.000 0.988 257 E CA 1.084 57.475 56.400 -0.015 0.000 0.804 257 E CB -0.201 29.488 29.700 -0.018 0.000 0.745 257 E HN 0.430 nan 8.360 nan 0.000 0.458 258 R N 1.182 121.676 120.500 -0.010 0.000 2.075 258 R HA -0.118 4.223 4.340 0.002 0.000 0.232 258 R C 2.245 178.549 176.300 0.007 0.000 1.126 258 R CA 1.015 57.114 56.100 -0.002 0.000 0.963 258 R CB -0.226 30.070 30.300 -0.007 0.000 0.858 258 R HN 0.149 nan 8.270 nan 0.000 0.435 259 L N 1.007 122.231 121.223 0.001 0.000 2.056 259 L HA -0.148 4.193 4.340 0.002 0.000 0.207 259 L C 2.192 179.069 176.870 0.012 0.000 1.078 259 L CA 1.068 55.912 54.840 0.007 0.000 0.749 259 L CB -0.766 41.293 42.059 -0.000 0.000 0.901 259 L HN 0.265 nan 8.230 nan 0.000 0.433 260 N N 0.611 119.313 118.700 0.004 0.000 2.104 260 N HA -0.227 4.514 4.740 0.002 0.000 0.190 260 N C 1.805 177.319 175.510 0.005 0.000 1.024 260 N CA 1.396 54.447 53.050 0.002 0.000 0.853 260 N CB -0.189 38.295 38.487 -0.004 0.000 1.008 260 N HN 0.340 nan 8.380 nan 0.000 0.424 261 K N 0.489 120.895 120.400 0.009 0.000 2.057 261 K HA -0.094 4.227 4.320 0.002 0.000 0.206 261 K C 1.989 178.612 176.600 0.039 0.000 1.050 261 K CA 0.693 56.987 56.287 0.012 0.000 0.935 261 K CB -0.209 32.299 32.500 0.014 0.000 0.715 261 K HN -0.032 nan 8.250 nan 0.000 0.439 262 L N 1.239 122.506 121.223 0.073 0.000 2.042 262 L HA -0.179 4.162 4.340 0.002 0.000 0.210 262 L C 2.115 179.077 176.870 0.153 0.000 1.076 262 L CA 1.403 56.334 54.840 0.152 0.000 0.749 262 L CB -0.561 41.550 42.059 0.088 0.000 0.893 262 L HN 0.253 nan 8.230 nan 0.000 0.432 263 L N -0.873 120.390 121.223 0.067 0.000 2.095 263 L HA -0.064 4.277 4.340 0.002 0.000 0.204 263 L C 2.661 179.537 176.870 0.009 0.000 1.080 263 L CA 1.536 56.402 54.840 0.044 0.000 0.759 263 L CB -0.794 41.279 42.059 0.023 0.000 0.914 263 L HN 0.240 nan 8.230 nan 0.000 0.439 264 R N -1.129 119.362 120.500 -0.014 0.000 2.148 264 R HA -0.118 4.223 4.340 0.002 0.000 0.223 264 R C 1.947 178.185 176.300 -0.103 0.000 1.088 264 R CA 0.883 56.957 56.100 -0.043 0.000 0.985 264 R CB -0.075 30.204 30.300 -0.036 0.000 0.880 264 R HN 0.478 nan 8.270 nan 0.000 0.451 265 Q N 0.010 119.707 119.800 -0.172 0.000 2.396 265 Q HA -0.004 4.337 4.340 0.002 0.000 0.209 265 Q C -0.227 175.176 176.000 -0.995 0.000 0.906 265 Q CA 0.658 56.202 55.803 -0.431 0.000 0.927 265 Q CB 0.696 29.226 28.738 -0.346 0.000 1.069 265 Q HN 0.429 nan 8.270 nan 0.000 0.523 266 H N 0.000 119.068 119.070 -0.004 0.000 0.000 266 H HA 0.000 4.558 4.556 0.003 0.000 0.000 266 H CA 0.000 56.046 56.048 -0.004 0.000 0.000 266 H CB 0.000 29.760 29.762 -0.004 0.000 0.000 266 H HN 0.000 nan 8.280 nan 0.000 0.000