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 2l3h_1_A DATA FIRST_RESID 248 DATA SEQUENCE GIHKQKEKSR LQGGVLVNEI LNHMKRATQI PSYKKLIMY 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 248 G HA2 0.000 nan 3.960 nan 0.000 0.244 248 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 248 G C 0.000 174.904 174.900 0.007 0.000 0.946 248 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 249 I N 0.230 120.821 120.570 0.035 0.000 2.353 249 I HA -0.101 4.110 4.170 0.068 0.000 0.248 249 I C -0.453 175.787 176.117 0.205 0.000 1.119 249 I CA 1.187 62.556 61.300 0.114 0.000 1.417 249 I CB 0.253 38.335 38.000 0.137 0.000 1.078 249 I HN -0.050 8.151 8.210 -0.015 0.000 0.421 250 H N -0.505 118.563 119.070 -0.003 0.000 2.319 250 H HA -0.212 4.343 4.556 -0.002 0.000 0.297 250 H C 1.550 176.877 175.328 -0.002 0.000 1.097 250 H CA 2.418 58.464 56.048 -0.002 0.000 1.285 250 H CB -0.760 29.001 29.762 -0.002 0.000 1.368 250 H HN 0.000 8.464 8.280 0.307 0.000 0.495 251 K N -2.098 118.386 120.400 0.140 0.000 2.015 251 K HA -0.257 4.103 4.320 0.066 0.000 0.216 251 K C 0.652 177.281 176.600 0.048 0.000 1.052 251 K CA 2.174 58.503 56.287 0.070 0.000 0.937 251 K CB 0.088 32.614 32.500 0.043 0.000 0.719 251 K HN -0.177 8.154 8.250 0.136 0.000 0.446 252 Q N -0.908 118.919 119.800 0.043 0.000 2.295 252 Q HA -0.063 4.289 4.340 0.019 0.000 0.259 252 Q C -0.817 175.197 176.000 0.024 0.000 0.976 252 Q CA -0.073 55.746 55.803 0.026 0.000 0.923 252 Q CB 0.221 28.971 28.738 0.019 0.000 1.185 252 Q HN -0.428 7.872 8.270 0.050 0.000 0.410 253 K N 4.171 124.578 120.400 0.011 0.000 2.258 253 K HA 0.218 4.539 4.320 0.001 0.000 0.236 253 K C -0.587 176.012 176.600 -0.001 0.000 1.008 253 K CA -1.619 54.669 56.287 0.001 0.000 0.869 253 K CB 1.936 34.432 32.500 -0.007 0.000 1.171 253 K HN 0.051 8.307 8.250 0.009 0.000 0.447 254 E N 1.253 121.449 120.200 -0.006 0.000 2.130 254 E HA 0.036 4.383 4.350 -0.004 0.000 0.284 254 E C -0.432 176.164 176.600 -0.008 0.000 1.018 254 E CA -0.168 56.229 56.400 -0.006 0.000 0.817 254 E CB 0.452 30.148 29.700 -0.007 0.000 1.078 254 E HN 0.242 8.596 8.360 -0.010 0.000 0.396 255 K N 3.129 123.525 120.400 -0.006 0.000 2.551 255 K HA -0.032 4.283 4.320 -0.008 0.000 0.192 255 K C -0.280 176.316 176.600 -0.007 0.000 1.027 255 K CA 0.715 56.998 56.287 -0.006 0.000 1.059 255 K CB 0.062 32.559 32.500 -0.004 0.000 0.831 255 K HN 0.362 8.609 8.250 -0.005 0.000 0.508 256 S N -2.140 113.556 115.700 -0.007 0.000 2.595 256 S HA 0.211 4.677 4.470 -0.007 0.000 0.281 256 S C -0.649 173.947 174.600 -0.008 0.000 1.117 256 S CA -0.523 57.673 58.200 -0.007 0.000 0.873 256 S CB 1.049 64.246 63.200 -0.005 0.000 1.108 256 S HN -0.681 7.505 8.310 -0.007 0.119 0.477 257 R N -2.150 118.346 120.500 -0.008 0.000 3.603 257 R HA -0.332 4.003 4.340 -0.007 0.000 0.479 257 R C -1.565 174.729 176.300 -0.010 0.000 0.745 257 R CA 1.281 57.377 56.100 -0.008 0.000 1.476 257 R CB -1.716 28.579 30.300 -0.008 0.000 2.147 257 R HN 0.425 8.691 8.270 -0.007 0.000 0.447 258 L N 0.125 121.342 121.223 -0.011 0.000 2.436 258 L HA 0.027 4.359 4.340 -0.014 0.000 0.265 258 L C -0.239 176.623 176.870 -0.013 0.000 1.168 258 L CA 0.215 55.047 54.840 -0.013 0.000 0.815 258 L CB 0.651 42.701 42.059 -0.015 0.000 1.109 258 L HN -0.351 7.751 8.230 -0.011 0.121 0.462 259 Q N 2.498 122.290 119.800 -0.013 0.000 2.458 259 Q HA 0.327 4.659 4.340 -0.012 0.000 0.282 259 Q C -1.078 174.914 176.000 -0.014 0.000 1.106 259 Q CA -0.621 55.175 55.803 -0.013 0.000 0.814 259 Q CB 2.584 31.316 28.738 -0.011 0.000 1.425 259 Q HN 0.079 8.340 8.270 -0.014 0.000 0.437 260 G N -0.701 108.091 108.800 -0.013 0.000 2.600 260 G HA2 0.032 3.984 3.960 -0.013 0.000 0.293 260 G HA3 0.032 3.982 3.960 -0.016 0.000 0.293 260 G C -1.847 173.045 174.900 -0.012 0.000 1.408 260 G CA -0.252 44.840 45.100 -0.014 0.000 0.782 260 G HN 0.124 8.406 8.290 -0.012 0.000 0.482 261 G N -0.918 107.875 108.800 -0.012 0.000 2.390 261 G HA2 0.196 4.151 3.960 -0.008 0.000 0.270 261 G HA3 0.196 4.151 3.960 -0.008 0.000 0.270 261 G C 1.051 175.945 174.900 -0.010 0.000 1.211 261 G CA -1.063 44.032 45.100 -0.009 0.000 0.842 261 G HN -0.098 8.185 8.290 -0.012 0.000 0.519 262 V N 3.021 122.931 119.914 -0.008 0.000 2.353 262 V HA -0.531 3.584 4.120 -0.009 0.000 0.260 262 V C 1.898 177.987 176.094 -0.009 0.000 1.091 262 V CA 2.171 64.467 62.300 -0.007 0.000 1.088 262 V CB -0.658 31.163 31.823 -0.003 0.000 0.672 262 V HN 0.482 8.668 8.190 -0.006 0.000 0.455 263 L N -0.184 121.035 121.223 -0.007 0.000 2.034 263 L HA -0.511 3.829 4.340 0.000 0.000 0.217 263 L C 1.690 178.549 176.870 -0.019 0.000 1.077 263 L CA 2.923 57.760 54.840 -0.006 0.000 0.769 263 L CB -0.461 41.596 42.059 -0.004 0.000 0.890 263 L HN -0.463 7.742 8.230 -0.005 0.021 0.435 264 V N -0.787 119.111 119.914 -0.026 0.000 2.469 264 V HA -0.510 3.580 4.120 -0.050 0.000 0.251 264 V C 1.820 177.879 176.094 -0.059 0.000 1.064 264 V CA 4.243 66.518 62.300 -0.043 0.000 1.066 264 V CB -0.578 31.224 31.823 -0.035 0.000 0.667 264 V HN 0.811 8.879 8.190 -0.020 0.110 0.461 265 N N -1.372 117.305 118.700 -0.039 0.000 2.300 265 N HA -0.171 4.540 4.740 -0.048 0.000 0.179 265 N C 2.419 177.910 175.510 -0.032 0.000 1.016 265 N CA 2.945 55.974 53.050 -0.036 0.000 0.876 265 N CB -0.145 38.332 38.487 -0.017 0.000 0.979 265 N HN 0.455 8.653 8.380 -0.026 0.167 0.432 266 E N 1.145 121.337 120.200 -0.014 0.000 2.051 266 E HA -0.215 4.159 4.350 0.039 0.000 0.189 266 E C 2.005 178.627 176.600 0.036 0.000 0.979 266 E CA 2.730 59.144 56.400 0.023 0.000 0.803 266 E CB 0.330 30.048 29.700 0.030 0.000 0.761 266 E HN -0.303 7.940 8.360 -0.014 0.109 0.451 267 I N -0.184 120.372 120.570 -0.024 0.000 2.233 267 I HA -0.302 3.943 4.170 0.125 0.000 0.243 267 I C 1.824 177.637 176.117 -0.507 0.000 1.093 267 I CA 3.243 64.506 61.300 -0.062 0.000 1.380 267 I CB 0.498 38.476 38.000 -0.036 0.000 1.067 267 I HN 0.590 8.665 8.210 -0.029 0.117 0.413 268 L N -1.391 119.599 121.223 -0.389 0.000 2.240 268 L HA -0.153 3.823 4.340 -0.608 0.000 0.211 268 L C 0.353 176.930 176.870 -0.489 0.000 1.106 268 L CA 0.929 55.485 54.840 -0.474 0.000 0.793 268 L CB -1.107 40.828 42.059 -0.207 0.000 0.927 268 L HN -0.076 7.911 8.230 -0.210 0.117 0.446 269 N N -3.352 115.191 118.700 -0.262 0.000 2.307 269 N HA -0.457 4.260 4.740 -0.022 0.010 0.201 269 N C 1.236 176.785 175.510 0.065 0.000 0.943 269 N CA 2.953 55.985 53.050 -0.030 0.000 0.941 269 N CB 0.037 38.589 38.487 0.107 0.000 1.057 269 N HN -0.427 7.620 8.380 -0.208 0.209 0.601 270 H N -2.126 116.946 119.070 0.002 0.000 2.419 270 H HA -0.226 4.331 4.556 0.001 0.000 0.297 270 H C 0.185 175.514 175.328 0.002 0.000 1.044 270 H CA 1.508 57.557 56.048 0.002 0.000 1.178 270 H CB 0.461 30.224 29.762 0.002 0.000 1.407 270 H HN -0.233 7.639 8.280 -0.610 0.042 0.574 271 M N -5.213 114.436 119.600 0.081 0.000 2.949 271 M HA 0.232 4.721 4.480 0.016 0.000 0.270 271 M C -1.811 174.487 176.300 -0.003 0.000 1.221 271 M CA -0.788 54.531 55.300 0.031 0.000 0.818 271 M CB 2.652 35.283 32.600 0.052 0.000 1.635 271 M HN -0.767 7.556 8.290 0.056 0.000 0.492 272 K N 0.815 121.215 120.400 -0.000 0.000 2.203 272 K HA 0.140 4.451 4.320 -0.014 0.000 0.251 272 K C -0.006 176.601 176.600 0.011 0.000 0.944 272 K CA -0.828 55.457 56.287 -0.004 0.000 0.829 272 K CB 1.172 33.667 32.500 -0.008 0.000 1.125 272 K HN 0.083 8.337 8.250 0.007 0.000 0.430 273 R N -0.642 119.866 120.500 0.013 0.000 3.493 273 R HA -0.362 3.990 4.340 0.020 0.000 0.605 273 R C -0.436 175.877 176.300 0.022 0.000 0.241 273 R CA 1.584 57.697 56.100 0.020 0.000 1.865 273 R CB -0.266 30.050 30.300 0.027 0.000 0.883 273 R HN 0.336 8.610 8.270 0.007 0.000 0.616 274 A N -0.559 122.275 122.820 0.023 0.000 2.923 274 A HA 0.229 4.558 4.320 0.015 0.000 0.306 274 A C 0.294 177.885 177.584 0.011 0.000 1.542 274 A CA -0.312 51.734 52.037 0.015 0.000 1.225 274 A CB -0.110 18.896 19.000 0.009 0.000 1.147 274 A HN 0.296 8.463 8.150 0.028 0.000 0.542 275 T N -0.210 114.353 114.554 0.014 0.000 2.869 275 T HA -0.322 4.040 4.350 0.020 0.000 0.270 275 T C 1.135 175.831 174.700 -0.005 0.000 1.082 275 T CA 2.561 64.668 62.100 0.012 0.000 1.123 275 T CB -0.500 68.377 68.868 0.014 0.000 0.856 275 T HN -0.041 8.210 8.240 0.017 0.000 0.499 276 Q N -0.964 118.828 119.800 -0.013 0.000 2.476 276 Q HA -0.046 4.277 4.340 -0.028 0.000 0.215 276 Q C -0.250 175.712 176.000 -0.064 0.000 0.966 276 Q CA -0.102 55.683 55.803 -0.031 0.000 0.976 276 Q CB -0.648 28.075 28.738 -0.025 0.000 0.988 276 Q HN -0.055 8.162 8.270 -0.006 0.050 0.526 277 I N 1.978 122.504 120.570 -0.072 0.000 3.311 277 I HA -0.266 3.801 4.170 -0.171 0.000 0.304 277 I C -0.294 175.678 176.117 -0.241 0.000 1.245 277 I CA -0.944 60.257 61.300 -0.165 0.000 1.369 277 I CB -0.950 36.976 38.000 -0.124 0.000 1.433 277 I HN -0.531 7.478 8.210 -0.037 0.179 0.525 278 P HA 0.048 4.373 4.420 -0.159 0.000 0.213 278 P C -1.228 175.876 177.300 -0.325 0.000 1.176 278 P CA 0.690 63.658 63.100 -0.219 0.000 0.894 278 P CB 0.791 32.401 31.700 -0.149 0.000 0.771 279 S N -4.898 110.543 115.700 -0.432 0.000 2.288 279 S HA 0.085 4.088 4.470 -0.778 0.000 0.258 279 S C -0.402 174.002 174.600 -0.326 0.000 0.919 279 S CA -0.256 57.663 58.200 -0.470 0.000 1.010 279 S CB 1.158 64.242 63.200 -0.193 0.000 1.231 279 S HN -0.589 7.496 8.310 -0.375 0.000 0.403 280 Y N 5.026 125.310 120.300 -0.027 0.000 2.090 280 Y HA -0.327 4.214 4.550 -0.015 0.000 0.274 280 Y C 1.620 177.499 175.900 -0.035 0.000 1.110 280 Y CA 1.526 59.613 58.100 -0.022 0.000 1.092 280 Y CB -0.911 37.541 38.460 -0.013 0.000 0.992 280 Y HN 0.064 7.094 8.280 -2.084 0.000 0.479 281 K N -0.474 120.141 120.400 0.358 0.000 2.005 281 K HA -0.116 4.251 4.320 0.079 0.000 0.206 281 K C 1.627 178.254 176.600 0.045 0.000 1.044 281 K CA 2.205 58.566 56.287 0.123 0.000 0.942 281 K CB -0.657 31.879 32.500 0.059 0.000 0.727 281 K HN 0.025 8.666 8.250 0.651 0.000 0.439 282 K N -1.784 118.662 120.400 0.077 0.000 2.229 282 K HA -0.395 3.918 4.320 -0.010 0.000 0.211 282 K C 2.290 178.819 176.600 -0.119 0.000 1.044 282 K CA 2.669 58.950 56.287 -0.010 0.000 0.935 282 K CB -0.963 31.538 32.500 0.003 0.000 0.732 282 K HN 0.107 8.468 8.250 0.185 0.000 0.478 283 L N -1.732 119.395 121.223 -0.159 0.000 1.994 283 L HA -0.289 3.800 4.340 -0.418 0.000 0.208 283 L C 0.878 177.380 176.870 -0.614 0.000 1.071 283 L CA 2.324 56.937 54.840 -0.378 0.000 0.745 283 L CB -0.152 41.750 42.059 -0.261 0.000 0.892 283 L HN -0.636 7.515 8.230 -0.077 0.032 0.431 284 I N -5.747 114.655 120.570 -0.279 0.000 2.317 284 I HA -0.463 3.722 4.170 0.026 0.000 0.244 284 I C 0.482 176.502 176.117 -0.162 0.000 0.986 284 I CA 2.924 64.152 61.300 -0.120 0.000 1.286 284 I CB -0.388 37.603 38.000 -0.015 0.000 0.983 284 I HN 0.072 8.106 8.210 -0.140 0.091 0.422 285 M N -1.173 118.298 119.600 -0.215 0.000 2.077 285 M HA 0.031 4.561 4.480 0.084 0.000 0.348 285 M C -1.781 174.394 176.300 -0.208 0.000 1.252 285 M CA -0.497 54.752 55.300 -0.085 0.000 1.096 285 M CB 0.478 33.057 32.600 -0.034 0.000 1.568 285 M HN -0.881 7.275 8.290 -0.205 0.010 0.456 286 Y N 0.000 120.306 120.300 0.010 0.000 2.660 286 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 286 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 286 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 286 Y HN 0.000 8.597 8.280 0.529 0.000 0.758