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 1unu_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQIEDKSEE ILSKLYHIEN ELARIKKLLG E 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.302 176.300 0.004 0.000 1.140 2 M CA 0.000 55.302 55.300 0.003 0.000 0.988 2 M CB 0.000 32.602 32.600 0.003 0.000 1.302 3 K N 0.607 121.010 120.400 0.004 0.000 2.211 3 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 3 K C 1.588 178.191 176.600 0.005 0.000 1.052 3 K CA 1.330 57.619 56.287 0.004 0.000 0.973 3 K CB -0.004 32.498 32.500 0.004 0.000 0.766 3 K HN 0.313 nan 8.250 nan 0.000 0.466 4 Q N 0.804 120.606 119.800 0.004 0.000 2.224 4 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 4 Q C 1.907 177.910 176.000 0.005 0.000 0.970 4 Q CA 1.224 57.029 55.803 0.004 0.000 0.865 4 Q CB -0.045 28.695 28.738 0.003 0.000 0.922 4 Q HN 0.462 nan 8.270 nan 0.000 0.445 5 I N 0.283 120.856 120.570 0.005 0.000 2.163 5 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 5 I C 2.416 178.537 176.117 0.007 0.000 1.081 5 I CA 1.522 62.825 61.300 0.005 0.000 1.353 5 I CB -0.287 37.715 38.000 0.005 0.000 1.054 5 I HN 0.283 nan 8.210 nan 0.000 0.407 6 E N 1.363 121.567 120.200 0.007 0.000 2.085 6 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 6 E C 1.641 178.248 176.600 0.012 0.000 0.994 6 E CA 1.938 58.344 56.400 0.010 0.000 0.801 6 E CB -0.044 29.662 29.700 0.009 0.000 0.743 6 E HN 0.381 nan 8.360 nan 0.000 0.453 7 D N 0.133 120.539 120.400 0.010 0.000 2.149 7 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 7 D C 1.759 178.066 176.300 0.013 0.000 0.990 7 D CA 1.098 55.105 54.000 0.011 0.000 0.839 7 D CB -0.193 40.612 40.800 0.008 0.000 0.948 7 D HN 0.063 nan 8.370 nan 0.000 0.460 8 K N 0.577 120.983 120.400 0.011 0.000 2.097 8 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 8 K C 2.084 178.693 176.600 0.014 0.000 1.050 8 K CA 0.763 57.057 56.287 0.011 0.000 0.938 8 K CB -0.379 32.127 32.500 0.008 0.000 0.718 8 K HN -0.077 nan 8.250 nan 0.000 0.442 9 S N 0.782 116.491 115.700 0.015 0.000 2.368 9 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 9 S C 1.629 176.245 174.600 0.027 0.000 1.030 9 S CA 1.333 59.542 58.200 0.017 0.000 0.999 9 S CB -0.233 62.976 63.200 0.014 0.000 0.844 9 S HN 0.403 nan 8.310 nan 0.000 0.459 10 E N 0.907 121.126 120.200 0.030 0.000 2.077 10 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 10 E C 2.177 178.807 176.600 0.051 0.000 0.989 10 E CA 1.014 57.440 56.400 0.043 0.000 0.800 10 E CB -0.119 29.601 29.700 0.034 0.000 0.746 10 E HN 0.593 nan 8.360 nan 0.000 0.452 11 E N 1.014 121.236 120.200 0.036 0.000 2.051 11 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 11 E C 2.135 178.760 176.600 0.042 0.000 0.991 11 E CA 0.844 57.266 56.400 0.035 0.000 0.799 11 E CB -0.033 29.680 29.700 0.021 0.000 0.748 11 E HN 0.199 nan 8.360 nan 0.000 0.449 12 I N 0.751 121.340 120.570 0.032 0.000 2.163 12 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 12 I C 2.531 178.667 176.117 0.031 0.000 1.085 12 I CA 0.608 61.923 61.300 0.026 0.000 1.347 12 I CB -0.282 37.725 38.000 0.013 0.000 1.044 12 I HN 0.265 nan 8.210 nan 0.000 0.408 13 L N 0.311 121.558 121.223 0.039 0.000 2.079 13 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 13 L C 2.665 179.616 176.870 0.135 0.000 1.081 13 L CA 1.962 56.827 54.840 0.041 0.000 0.752 13 L CB -0.838 41.273 42.059 0.087 0.000 0.896 13 L HN 0.187 nan 8.230 nan 0.000 0.433 14 S N -1.138 114.667 115.700 0.176 0.000 2.368 14 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 14 S C 2.032 176.755 174.600 0.204 0.000 1.030 14 S CA 1.069 59.407 58.200 0.230 0.000 0.999 14 S CB -0.175 63.098 63.200 0.122 0.000 0.844 14 S HN 0.422 nan 8.310 nan 0.000 0.459 15 K N 1.423 121.899 120.400 0.127 0.000 2.097 15 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 15 K C 2.104 178.777 176.600 0.122 0.000 1.049 15 K CA 0.917 57.282 56.287 0.131 0.000 0.933 15 K CB -1.000 31.548 32.500 0.079 0.000 0.717 15 K HN 0.440 nan 8.250 nan 0.000 0.442 16 L N -0.270 120.977 121.223 0.040 0.000 2.042 16 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 16 L C 2.481 179.314 176.870 -0.061 0.000 1.076 16 L CA 1.464 56.272 54.840 -0.054 0.000 0.749 16 L CB -0.740 41.224 42.059 -0.159 0.000 0.893 16 L HN 0.053 nan 8.230 nan 0.000 0.432 17 Y N -0.836 119.487 120.300 0.039 0.000 2.165 17 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 17 Y C 2.845 178.770 175.900 0.041 0.000 1.155 17 Y CA 1.767 59.888 58.100 0.035 0.000 1.164 17 Y CB -0.747 37.738 38.460 0.041 0.000 0.978 17 Y HN 0.259 nan 8.280 nan 0.000 0.513 18 H N -0.106 119.060 119.070 0.160 0.000 2.353 18 H HA -0.140 4.416 4.556 0.000 0.000 0.300 18 H C 2.153 177.515 175.328 0.056 0.000 1.090 18 H CA 1.879 57.980 56.048 0.088 0.000 1.327 18 H CB -0.206 29.593 29.762 0.062 0.000 1.383 18 H HN 0.324 nan 8.280 nan 0.000 0.508 19 I N 0.934 121.458 120.570 -0.077 0.000 2.335 19 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 19 I C 2.432 178.479 176.117 -0.118 0.000 1.129 19 I CA 1.246 62.468 61.300 -0.131 0.000 1.402 19 I CB -0.231 37.745 38.000 -0.040 0.000 1.069 19 I HN 0.337 nan 8.210 nan 0.000 0.424 20 E N 0.693 120.854 120.200 -0.064 0.000 2.072 20 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 20 E C 1.887 178.464 176.600 -0.039 0.000 0.985 20 E CA 1.034 57.413 56.400 -0.034 0.000 0.801 20 E CB -0.024 29.679 29.700 0.006 0.000 0.750 20 E HN 0.480 nan 8.360 nan 0.000 0.452 21 N N 0.987 119.655 118.700 -0.054 0.000 2.120 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 21 N C 1.517 176.964 175.510 -0.104 0.000 1.024 21 N CA 1.005 54.020 53.050 -0.059 0.000 0.852 21 N CB -0.186 38.279 38.487 -0.035 0.000 1.003 21 N HN 0.284 nan 8.380 nan 0.000 0.424 22 E N 0.645 120.725 120.200 -0.199 0.000 2.077 22 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 22 E C 2.025 178.576 176.600 -0.083 0.000 0.989 22 E CA 0.598 56.904 56.400 -0.157 0.000 0.800 22 E CB -0.129 29.448 29.700 -0.205 0.000 0.746 22 E HN 0.295 nan 8.360 nan 0.000 0.452 23 L N 0.601 121.779 121.223 -0.074 0.000 2.093 23 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 23 L C 2.598 179.449 176.870 -0.030 0.000 1.085 23 L CA 0.774 55.588 54.840 -0.044 0.000 0.755 23 L CB -0.485 41.551 42.059 -0.040 0.000 0.904 23 L HN 0.141 nan 8.230 nan 0.000 0.435 24 A N 0.528 123.331 122.820 -0.029 0.000 1.873 24 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 24 A C 2.389 179.964 177.584 -0.015 0.000 1.193 24 A CA 1.883 53.911 52.037 -0.016 0.000 0.629 24 A CB -0.534 18.462 19.000 -0.008 0.000 0.826 24 A HN 0.343 nan 8.150 nan 0.000 0.447 25 R N -0.573 119.915 120.500 -0.020 0.000 2.073 25 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 25 R C 2.082 178.375 176.300 -0.013 0.000 1.134 25 R CA 1.671 57.763 56.100 -0.014 0.000 0.952 25 R CB -0.591 29.700 30.300 -0.015 0.000 0.850 25 R HN 0.605 nan 8.270 nan 0.000 0.433 26 I N 1.114 121.674 120.570 -0.017 0.000 2.163 26 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 26 I C 2.219 178.329 176.117 -0.011 0.000 1.085 26 I CA 1.511 62.803 61.300 -0.014 0.000 1.347 26 I CB -0.315 37.675 38.000 -0.017 0.000 1.044 26 I HN 0.137 nan 8.210 nan 0.000 0.408 27 K N 1.187 121.580 120.400 -0.012 0.000 2.009 27 K HA -0.218 4.101 4.320 -0.000 0.000 0.210 27 K C 2.119 178.716 176.600 -0.006 0.000 1.049 27 K CA 1.698 57.980 56.287 -0.009 0.000 0.929 27 K CB -0.172 32.323 32.500 -0.009 0.000 0.714 27 K HN 0.256 nan 8.250 nan 0.000 0.440 28 K N 0.886 121.283 120.400 -0.005 0.000 2.044 28 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 28 K C 2.075 178.673 176.600 -0.003 0.000 1.049 28 K CA 1.486 57.771 56.287 -0.003 0.000 0.927 28 K CB -0.313 32.185 32.500 -0.003 0.000 0.713 28 K HN 0.063 nan 8.250 nan 0.000 0.443 29 L N 0.757 121.978 121.223 -0.004 0.000 2.187 29 L HA -0.171 4.168 4.340 -0.000 0.000 0.213 29 L C 2.008 178.877 176.870 -0.003 0.000 1.100 29 L CA 0.940 55.778 54.840 -0.003 0.000 0.765 29 L CB -0.260 41.797 42.059 -0.003 0.000 0.904 29 L HN 0.200 nan 8.230 nan 0.000 0.437 30 L N -0.895 120.326 121.223 -0.004 0.000 2.592 30 L HA 0.181 4.521 4.340 -0.000 0.000 0.227 30 L C 1.376 178.244 176.870 -0.003 0.000 1.127 30 L CA 0.480 55.318 54.840 -0.003 0.000 0.884 30 L CB -0.115 41.942 42.059 -0.004 0.000 1.065 30 L HN 0.448 nan 8.230 nan 0.000 0.457 31 G N 0.790 109.588 108.800 -0.002 0.000 2.136 31 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 31 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 31 G C 0.114 175.012 174.900 -0.002 0.000 0.989 31 G CA 0.473 45.572 45.100 -0.002 0.000 0.682 31 G HN 0.456 nan 8.290 nan 0.000 0.522 32 E N 0.000 120.198 120.200 -0.003 0.000 2.725 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 32 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440