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 2nlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIAGTcYRG KAKccK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.839 40.800 0.065 0.000 0.688 2 H N -0.448 118.602 119.070 -0.034 0.000 2.290 2 H HA -0.207 4.359 4.556 0.016 0.000 0.298 2 H C 1.224 176.569 175.328 0.029 0.000 1.087 2 H CA 2.115 58.139 56.048 -0.039 0.000 1.291 2 H CB -0.113 29.720 29.762 0.117 0.000 1.369 2 H HN 0.504 nan 8.280 nan 0.000 0.492 3 Y N 1.603 121.845 120.300 -0.096 0.000 2.097 3 Y HA -0.300 4.271 4.550 0.034 0.000 0.282 3 Y C 2.870 178.681 175.900 -0.148 0.000 1.152 3 Y CA 2.222 60.238 58.100 -0.140 0.000 1.136 3 Y CB -0.477 37.981 38.460 -0.003 0.000 0.975 3 Y HN 0.297 nan 8.280 nan 0.000 0.498 4 N N -0.128 118.664 118.700 0.154 0.000 2.069 4 N HA -0.240 4.517 4.740 0.029 0.000 0.191 4 N C 2.144 177.614 175.510 -0.067 0.000 1.031 4 N CA 1.715 54.807 53.050 0.070 0.000 0.852 4 N CB -1.113 37.410 38.487 0.059 0.000 1.018 4 N HN 0.545 nan 8.380 nan 0.000 0.423 5 c N -0.584 117.947 118.600 -0.115 0.000 2.413 5 c HA -0.060 4.528 4.570 0.029 0.000 0.278 5 c C 2.741 176.722 174.090 -0.183 0.000 1.224 5 c CA 1.262 57.505 56.329 -0.143 0.000 1.732 5 c CB -1.191 41.216 42.510 -0.172 0.000 2.050 5 c HN 0.349 nan 8.230 nan 0.000 0.463 6 V N 1.691 121.428 119.914 -0.295 0.000 2.295 6 V HA -0.153 3.984 4.120 0.029 0.000 0.246 6 V C 2.689 178.630 176.094 -0.256 0.000 1.049 6 V CA 2.491 64.610 62.300 -0.300 0.000 1.024 6 V CB -0.949 30.601 31.823 -0.455 0.000 0.648 6 V HN 0.831 nan 8.190 nan 0.000 0.447 7 S N -0.745 114.765 115.700 -0.316 0.000 2.555 7 S HA -0.052 4.435 4.470 0.029 0.000 0.230 7 S C 1.557 176.086 174.600 -0.119 0.000 0.978 7 S CA 1.092 59.148 58.200 -0.240 0.000 0.934 7 S CB -0.170 62.833 63.200 -0.328 0.000 0.766 7 S HN 0.484 nan 8.310 nan 0.000 0.533 8 S N 0.585 116.223 115.700 -0.102 0.000 2.572 8 S HA 0.516 5.003 4.470 0.029 0.000 0.228 8 S C 1.217 175.781 174.600 -0.060 0.000 0.963 8 S CA 0.047 58.210 58.200 -0.062 0.000 0.939 8 S CB 0.201 63.373 63.200 -0.047 0.000 0.804 8 S HN 1.014 nan 8.310 nan 0.000 0.480 9 G N 1.286 110.042 108.800 -0.074 0.000 2.143 9 G HA2 -0.172 3.805 3.960 0.029 0.000 0.248 9 G HA3 -0.172 3.805 3.960 0.029 0.000 0.248 9 G C 0.297 175.165 174.900 -0.052 0.000 0.991 9 G CA -0.133 44.932 45.100 -0.058 0.000 0.689 9 G HN 0.799 nan 8.290 nan 0.000 0.522 10 G N -1.427 107.332 108.800 -0.069 0.000 2.552 10 G HA2 0.675 4.653 3.960 0.029 0.000 0.318 10 G HA3 0.675 4.653 3.960 0.029 0.000 0.318 10 G C -0.400 174.460 174.900 -0.066 0.000 1.240 10 G CA 0.132 45.195 45.100 -0.061 0.000 1.002 10 G HN 0.648 nan 8.290 nan 0.000 0.493 11 Q N -1.372 118.395 119.800 -0.054 0.000 2.356 11 Q HA 0.438 4.796 4.340 0.029 0.000 0.270 11 Q C -1.220 174.738 176.000 -0.070 0.000 1.058 11 Q CA -0.713 55.066 55.803 -0.041 0.000 0.802 11 Q CB 1.850 30.585 28.738 -0.006 0.000 1.303 11 Q HN 0.542 nan 8.270 nan 0.000 0.444 12 c N 4.584 123.136 118.600 -0.080 0.000 2.499 12 c HA 0.586 5.174 4.570 0.029 0.000 0.386 12 c C -0.352 173.693 174.090 -0.075 0.000 1.293 12 c CA -0.390 55.819 56.329 -0.199 0.000 1.884 12 c CB -1.199 41.035 42.510 -0.459 0.000 2.509 12 c HN 0.661 nan 8.230 nan 0.000 0.566 13 L N 2.647 123.802 121.223 -0.113 0.000 2.482 13 L HA 0.306 4.664 4.340 0.029 0.000 0.263 13 L C -0.246 176.597 176.870 -0.044 0.000 0.957 13 L CA -0.565 54.279 54.840 0.007 0.000 0.836 13 L CB 1.495 43.579 42.059 0.040 0.000 1.324 13 L HN 0.613 nan 8.230 nan 0.000 0.406 14 Y N -0.041 120.310 120.300 0.084 0.000 2.337 14 Y HA -0.082 4.483 4.550 0.024 0.000 0.293 14 Y C 1.890 177.813 175.900 0.038 0.000 1.123 14 Y CA 0.666 58.807 58.100 0.069 0.000 1.201 14 Y CB 0.161 38.670 38.460 0.081 0.000 1.011 14 Y HN 0.667 nan 8.280 nan 0.000 0.545 15 S N 0.635 116.444 115.700 0.183 0.000 2.633 15 S HA 0.490 4.978 4.470 0.029 0.000 0.257 15 S C 0.491 175.124 174.600 0.055 0.000 1.265 15 S CA -0.715 57.545 58.200 0.100 0.000 0.980 15 S CB 0.387 63.634 63.200 0.078 0.000 1.017 15 S HN 0.283 nan 8.310 nan 0.000 0.577 16 A N -0.520 122.319 122.820 0.032 0.000 2.520 16 A HA 0.308 4.645 4.320 0.029 0.000 0.235 16 A C 0.555 178.141 177.584 0.003 0.000 1.065 16 A CA -0.522 51.520 52.037 0.009 0.000 0.764 16 A CB -0.806 18.193 19.000 -0.002 0.000 1.002 16 A HN 0.878 nan 8.150 nan 0.000 0.502 17 c N 4.146 122.741 118.600 -0.009 0.000 2.653 17 c HA 0.359 4.947 4.570 0.029 0.000 0.421 17 c C -1.147 172.931 174.090 -0.020 0.000 1.334 17 c CA -0.488 55.833 56.329 -0.012 0.000 1.885 17 c CB -0.550 41.949 42.510 -0.019 0.000 2.645 17 c HN 0.762 nan 8.230 nan 0.000 0.601 18 P HA 0.158 nan 4.420 nan 0.000 0.274 18 P C 0.015 177.278 177.300 -0.063 0.000 1.256 18 P CA -0.406 62.681 63.100 -0.023 0.000 0.795 18 P CB 0.497 32.203 31.700 0.010 0.000 1.038 19 I N 0.870 121.362 120.570 -0.131 0.000 2.919 19 I HA -0.184 4.004 4.170 0.029 0.000 0.303 19 I C 0.344 176.311 176.117 -0.249 0.000 1.221 19 I CA 0.618 61.705 61.300 -0.355 0.000 1.444 19 I CB -0.732 36.960 38.000 -0.514 0.000 1.331 19 I HN 0.444 nan 8.210 nan 0.000 0.572 20 F N 2.116 122.065 119.950 -0.002 0.000 2.746 20 F HA -0.262 4.276 4.527 0.019 0.000 0.315 20 F C 0.639 176.436 175.800 -0.006 0.000 0.666 20 F CA 0.624 58.622 58.000 -0.004 0.000 1.381 20 F CB -2.201 36.797 39.000 -0.003 0.000 1.739 20 F HN 0.662 nan 8.300 nan 0.000 0.322 21 T N -1.568 113.029 114.554 0.073 0.000 2.887 21 T HA 0.840 5.208 4.350 0.029 0.000 0.292 21 T C -0.677 174.028 174.700 0.007 0.000 1.087 21 T CA -0.538 61.588 62.100 0.045 0.000 1.009 21 T CB 3.523 72.410 68.868 0.031 0.000 1.203 21 T HN 0.384 nan 8.240 nan 0.000 0.518 22 K N 0.364 120.766 120.400 0.002 0.000 2.556 22 K HA 0.589 4.926 4.320 0.029 0.000 0.274 22 K C -1.133 175.457 176.600 -0.016 0.000 0.966 22 K CA -1.170 55.111 56.287 -0.010 0.000 0.865 22 K CB 1.383 33.880 32.500 -0.006 0.000 1.444 22 K HN 0.578 nan 8.250 nan 0.000 0.433 23 I N 1.322 121.880 120.570 -0.021 0.000 2.752 23 I HA 0.075 4.262 4.170 0.029 0.000 0.289 23 I C 0.171 176.272 176.117 -0.027 0.000 1.197 23 I CA 0.426 61.709 61.300 -0.028 0.000 1.432 23 I CB 0.823 38.807 38.000 -0.028 0.000 1.359 23 I HN 0.840 nan 8.210 nan 0.000 0.571 24 A N 5.407 128.206 122.820 -0.035 0.000 3.365 24 A HA 0.670 5.008 4.320 0.029 0.000 0.258 24 A C 0.273 177.831 177.584 -0.042 0.000 0.964 24 A CA 0.146 52.163 52.037 -0.033 0.000 0.988 24 A CB -0.032 18.950 19.000 -0.031 0.000 1.193 24 A HN 1.153 nan 8.150 nan 0.000 0.508 25 G N -0.003 108.772 108.800 -0.043 0.000 2.582 25 G HA2 0.370 4.347 3.960 0.029 0.000 0.222 25 G HA3 0.370 4.347 3.960 0.029 0.000 0.222 25 G C -0.026 174.832 174.900 -0.071 0.000 1.311 25 G CA 0.183 45.254 45.100 -0.049 0.000 0.915 25 G HN 2.132 nan 8.290 nan 0.000 0.528 26 T N -3.091 111.414 114.554 -0.082 0.000 2.864 26 T HA 0.787 5.155 4.350 0.029 0.000 0.289 26 T C -0.141 174.455 174.700 -0.172 0.000 1.082 26 T CA 0.079 62.109 62.100 -0.118 0.000 1.009 26 T CB 1.896 70.716 68.868 -0.080 0.000 1.234 26 T HN 1.768 nan 8.240 nan 0.000 0.526 27 c N -0.070 118.364 118.600 -0.277 0.000 3.171 27 c HA 0.717 5.305 4.570 0.029 0.000 0.308 27 c C -1.134 172.789 174.090 -0.280 0.000 1.334 27 c CA -0.847 55.239 56.329 -0.405 0.000 1.473 27 c CB -0.132 41.823 42.510 -0.925 0.000 1.866 27 c HN 1.116 nan 8.230 nan 0.000 0.465 28 Y N 0.942 121.228 120.300 -0.024 0.000 3.059 28 Y HA -0.201 4.363 4.550 0.023 0.000 0.171 28 Y C 0.890 176.790 175.900 0.000 0.000 1.717 28 Y CA -0.067 58.019 58.100 -0.024 0.000 1.069 28 Y CB -0.994 37.418 38.460 -0.081 0.000 1.470 28 Y HN 0.905 nan 8.280 nan 0.000 0.414 29 R N -1.214 119.375 120.500 0.147 0.000 3.405 29 R HA -0.259 4.098 4.340 0.029 0.000 0.258 29 R C 1.136 177.473 176.300 0.062 0.000 1.030 29 R CA 1.491 57.644 56.100 0.088 0.000 0.691 29 R CB -2.160 28.192 30.300 0.087 0.000 1.093 29 R HN 1.665 nan 8.270 nan 0.000 0.448 30 G N -0.794 108.024 108.800 0.029 0.000 2.184 30 G HA2 -0.385 3.592 3.960 0.029 0.000 0.264 30 G HA3 -0.385 3.592 3.960 0.029 0.000 0.264 30 G C 0.943 175.847 174.900 0.007 0.000 0.975 30 G CA 0.700 45.802 45.100 0.004 0.000 0.642 30 G HN 0.338 nan 8.290 nan 0.000 0.536 31 K N 0.121 120.545 120.400 0.039 0.000 2.365 31 K HA 0.520 4.857 4.320 0.029 0.000 0.197 31 K C 1.342 177.921 176.600 -0.035 0.000 1.042 31 K CA 1.158 57.496 56.287 0.085 0.000 0.987 31 K CB 0.130 32.775 32.500 0.242 0.000 0.779 31 K HN 0.935 nan 8.250 nan 0.000 0.484 32 A N 1.025 123.691 122.820 -0.256 0.000 2.350 32 A HA 0.579 4.917 4.320 0.029 0.000 0.318 32 A C -0.771 176.645 177.584 -0.279 0.000 1.132 32 A CA -0.663 51.099 52.037 -0.460 0.000 0.811 32 A CB 1.178 19.651 19.000 -0.878 0.000 1.313 32 A HN 0.008 nan 8.150 nan 0.000 0.454 33 K N -0.219 120.047 120.400 -0.222 0.000 2.118 33 K HA 0.430 4.767 4.320 0.029 0.000 0.267 33 K C -0.708 175.783 176.600 -0.182 0.000 0.991 33 K CA -0.326 55.869 56.287 -0.152 0.000 0.916 33 K CB 1.553 34.002 32.500 -0.085 0.000 1.041 33 K HN 0.599 nan 8.250 nan 0.000 0.455 34 c N 3.607 122.119 118.600 -0.145 0.000 2.325 34 c HA 0.417 5.005 4.570 0.029 0.000 0.347 34 c C -0.101 173.941 174.090 -0.081 0.000 1.263 34 c CA -0.550 55.702 56.329 -0.128 0.000 1.806 34 c CB -1.298 41.141 42.510 -0.117 0.000 2.405 34 c HN 0.770 nan 8.230 nan 0.000 0.537 35 c N 6.804 125.365 118.600 -0.066 0.000 2.382 35 c HA 0.732 5.320 4.570 0.029 0.000 0.327 35 c C 0.140 174.214 174.090 -0.027 0.000 1.250 35 c CA -0.569 55.737 56.329 -0.038 0.000 1.707 35 c CB 0.547 43.043 42.510 -0.024 0.000 2.272 35 c HN 0.941 nan 8.230 nan 0.000 0.506 36 K N 0.000 120.391 120.400 -0.015 0.000 2.780 36 K HA 0.000 4.337 4.320 0.029 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 36 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543