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 2gl7_1_C DATA FIRST_RESID 352 DATA SEQUENCE SQEQLEHRER SLQTLRDIQR MLF 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 352 S HA 0.000 nan 4.470 nan 0.000 0.327 352 S C 0.000 174.611 174.600 0.018 0.000 1.055 352 S CA 0.000 58.209 58.200 0.015 0.000 1.107 352 S CB 0.000 63.210 63.200 0.016 0.000 0.593 353 Q N 0.530 120.340 119.800 0.016 0.000 2.062 353 Q HA 0.060 4.402 4.340 0.003 0.000 0.196 353 Q C 2.544 178.558 176.000 0.024 0.000 0.967 353 Q CA 2.360 58.173 55.803 0.017 0.000 0.832 353 Q CB -0.969 27.777 28.738 0.012 0.000 0.899 353 Q HN 0.976 nan 8.270 nan 0.000 0.442 354 E N 0.990 121.204 120.200 0.023 0.000 2.077 354 E HA -0.215 4.137 4.350 0.003 0.000 0.193 354 E C 1.772 178.404 176.600 0.054 0.000 0.989 354 E CA 1.700 58.117 56.400 0.028 0.000 0.800 354 E CB -0.715 28.994 29.700 0.015 0.000 0.746 354 E HN 0.582 nan 8.360 nan 0.000 0.452 355 Q N -0.728 119.108 119.800 0.060 0.000 2.291 355 Q HA 0.087 4.429 4.340 0.003 0.000 0.205 355 Q C 2.685 178.736 176.000 0.085 0.000 0.970 355 Q CA 1.382 57.245 55.803 0.099 0.000 0.876 355 Q CB -0.404 28.379 28.738 0.076 0.000 0.935 355 Q HN 0.643 nan 8.270 nan 0.000 0.455 356 L N 0.356 121.610 121.223 0.050 0.000 2.109 356 L HA -0.070 4.272 4.340 0.003 0.000 0.207 356 L C 2.364 179.255 176.870 0.035 0.000 1.086 356 L CA 2.450 57.308 54.840 0.029 0.000 0.760 356 L CB -2.135 39.936 42.059 0.019 0.000 0.910 356 L HN 0.447 nan 8.230 nan 0.000 0.437 357 E N -0.827 119.405 120.200 0.053 0.000 2.072 357 E HA -0.298 4.054 4.350 0.003 0.000 0.191 357 E C 2.111 178.769 176.600 0.097 0.000 0.985 357 E CA 1.279 57.713 56.400 0.057 0.000 0.801 357 E CB -1.136 28.594 29.700 0.051 0.000 0.750 357 E HN 0.971 nan 8.360 nan 0.000 0.452 358 H N 0.470 119.541 119.070 0.002 0.000 2.387 358 H HA -0.045 4.513 4.556 0.003 0.000 0.299 358 H C 2.192 177.522 175.328 0.003 0.000 1.099 358 H CA 2.095 58.145 56.048 0.003 0.000 1.315 358 H CB -0.115 29.648 29.762 0.003 0.000 1.380 358 H HN 0.405 nan 8.280 nan 0.000 0.513 359 R N 0.045 120.480 120.500 -0.108 0.000 2.066 359 R HA -0.124 4.218 4.340 0.003 0.000 0.232 359 R C 2.613 178.862 176.300 -0.085 0.000 1.131 359 R CA 1.835 57.838 56.100 -0.162 0.000 0.955 359 R CB -0.310 29.934 30.300 -0.093 0.000 0.851 359 R HN 0.553 nan 8.270 nan 0.000 0.432 360 E N 0.395 120.577 120.200 -0.031 0.000 2.110 360 E HA -0.224 4.128 4.350 0.003 0.000 0.193 360 E C 2.175 178.772 176.600 -0.006 0.000 0.988 360 E CA 1.915 58.306 56.400 -0.014 0.000 0.804 360 E CB -0.961 28.739 29.700 0.001 0.000 0.745 360 E HN 0.684 nan 8.360 nan 0.000 0.458 361 R N 0.478 120.984 120.500 0.010 0.000 2.075 361 R HA 0.053 4.395 4.340 0.003 0.000 0.232 361 R C 2.746 179.054 176.300 0.013 0.000 1.126 361 R CA 1.806 57.922 56.100 0.025 0.000 0.963 361 R CB -1.241 29.096 30.300 0.060 0.000 0.858 361 R HN 0.459 nan 8.270 nan 0.000 0.435 362 S N 0.665 116.354 115.700 -0.018 0.000 2.368 362 S HA -0.003 4.469 4.470 0.003 0.000 0.224 362 S C 2.059 176.636 174.600 -0.037 0.000 1.029 362 S CA 1.236 59.410 58.200 -0.043 0.000 0.988 362 S CB -0.220 62.880 63.200 -0.166 0.000 0.838 362 S HN 0.419 nan 8.310 nan 0.000 0.462 363 L N 1.126 122.322 121.223 -0.045 0.000 2.217 363 L HA -0.051 4.291 4.340 0.003 0.000 0.211 363 L C 2.728 179.591 176.870 -0.011 0.000 1.107 363 L CA 0.861 55.684 54.840 -0.029 0.000 0.783 363 L CB -0.181 41.858 42.059 -0.033 0.000 0.919 363 L HN 0.238 nan 8.230 nan 0.000 0.442 364 Q N -0.652 119.145 119.800 -0.005 0.000 2.083 364 Q HA -0.139 4.203 4.340 0.003 0.000 0.198 364 Q C 2.175 178.181 176.000 0.010 0.000 0.969 364 Q CA 1.936 57.741 55.803 0.004 0.000 0.838 364 Q CB -0.242 28.500 28.738 0.007 0.000 0.900 364 Q HN 0.456 nan 8.270 nan 0.000 0.436 365 T N 1.788 116.349 114.554 0.012 0.000 2.720 365 T HA -0.141 4.211 4.350 0.003 0.000 0.268 365 T C 1.791 176.502 174.700 0.019 0.000 1.037 365 T CA 0.744 62.854 62.100 0.017 0.000 1.144 365 T CB -0.103 68.778 68.868 0.021 0.000 0.864 365 T HN 0.091 nan 8.240 nan 0.000 0.444 366 L N 1.381 122.613 121.223 0.015 0.000 2.017 366 L HA -0.069 4.273 4.340 0.003 0.000 0.208 366 L C 3.212 180.101 176.870 0.031 0.000 1.073 366 L CA 2.089 56.942 54.840 0.021 0.000 0.745 366 L CB -1.686 40.379 42.059 0.010 0.000 0.894 366 L HN 0.323 nan 8.230 nan 0.000 0.432 367 R N 0.218 120.732 120.500 0.022 0.000 2.115 367 R HA -0.121 4.221 4.340 0.003 0.000 0.230 367 R C 1.990 178.311 176.300 0.036 0.000 1.111 367 R CA 1.875 57.992 56.100 0.027 0.000 0.976 367 R CB -2.206 28.104 30.300 0.016 0.000 0.870 367 R HN 0.612 nan 8.270 nan 0.000 0.445 368 D N 0.709 121.126 120.400 0.030 0.000 2.117 368 D HA 0.019 4.661 4.640 0.003 0.000 0.198 368 D C 2.042 178.363 176.300 0.035 0.000 0.982 368 D CA 1.339 55.356 54.000 0.028 0.000 0.828 368 D CB -0.241 40.571 40.800 0.021 0.000 0.967 368 D HN 0.543 nan 8.370 nan 0.000 0.464 369 I N -0.250 120.344 120.570 0.040 0.000 2.315 369 I HA -0.195 3.977 4.170 0.003 0.000 0.248 369 I C 2.838 179.002 176.117 0.078 0.000 1.117 369 I CA 1.126 62.453 61.300 0.044 0.000 1.404 369 I CB -0.141 37.886 38.000 0.044 0.000 1.071 369 I HN 0.259 nan 8.210 nan 0.000 0.419 370 Q N 0.898 120.769 119.800 0.118 0.000 2.291 370 Q HA -0.229 4.113 4.340 0.003 0.000 0.205 370 Q C 2.569 178.699 176.000 0.216 0.000 0.970 370 Q CA 1.642 57.581 55.803 0.227 0.000 0.876 370 Q CB 0.081 28.913 28.738 0.156 0.000 0.935 370 Q HN 0.560 nan 8.270 nan 0.000 0.455 371 R N 0.057 120.623 120.500 0.111 0.000 2.075 371 R HA -0.043 4.299 4.340 0.003 0.000 0.226 371 R C 1.855 178.182 176.300 0.045 0.000 1.114 371 R CA 1.405 57.553 56.100 0.080 0.000 0.972 371 R CB -0.996 29.332 30.300 0.048 0.000 0.869 371 R HN 0.296 nan 8.270 nan 0.000 0.437 372 M N 0.154 119.765 119.600 0.018 0.000 2.117 372 M HA -0.032 4.450 4.480 0.003 0.000 0.262 372 M C 1.875 178.122 176.300 -0.089 0.000 1.065 372 M CA 1.456 56.741 55.300 -0.025 0.000 1.114 372 M CB -0.055 32.530 32.600 -0.025 0.000 1.361 372 M HN 0.240 nan 8.290 nan 0.000 0.408 373 L N -1.866 119.268 121.223 -0.148 0.000 2.209 373 L HA 0.178 4.520 4.340 0.003 0.000 0.207 373 L C 0.190 176.629 176.870 -0.717 0.000 1.094 373 L CA 1.242 55.810 54.840 -0.453 0.000 0.790 373 L CB -0.480 41.236 42.059 -0.571 0.000 0.932 373 L HN 0.042 nan 8.230 nan 0.000 0.447 374 F N 0.000 119.950 119.950 -0.001 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 374 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574