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_B 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 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.841 40.800 0.068 0.000 0.688 2 H N -0.430 118.600 119.070 -0.068 0.000 2.319 2 H HA -0.233 4.323 4.556 -0.001 0.000 0.297 2 H C 1.254 176.591 175.328 0.015 0.000 1.097 2 H CA 2.254 58.254 56.048 -0.080 0.000 1.285 2 H CB -0.017 29.768 29.762 0.038 0.000 1.368 2 H HN 0.495 nan 8.280 nan 0.000 0.495 3 Y N 1.785 122.044 120.300 -0.069 0.000 2.097 3 Y HA -0.257 4.292 4.550 -0.000 0.000 0.282 3 Y C 2.439 178.254 175.900 -0.142 0.000 1.152 3 Y CA 2.144 60.167 58.100 -0.128 0.000 1.136 3 Y CB -0.391 38.062 38.460 -0.012 0.000 0.975 3 Y HN 0.234 nan 8.280 nan 0.000 0.498 4 N N -0.454 118.305 118.700 0.099 0.000 2.244 4 N HA -0.214 4.525 4.740 -0.001 0.000 0.183 4 N C 2.085 177.532 175.510 -0.104 0.000 1.016 4 N CA 1.289 54.346 53.050 0.012 0.000 0.866 4 N CB -1.087 37.437 38.487 0.062 0.000 0.980 4 N HN 0.499 nan 8.380 nan 0.000 0.430 5 c N 0.220 118.744 118.600 -0.127 0.000 2.413 5 c HA -0.039 4.531 4.570 -0.001 0.000 0.278 5 c C 2.672 176.653 174.090 -0.182 0.000 1.224 5 c CA 0.694 56.937 56.329 -0.143 0.000 1.732 5 c CB -0.940 41.476 42.510 -0.155 0.000 2.050 5 c HN 0.224 nan 8.230 nan 0.000 0.463 6 V N 0.878 120.624 119.914 -0.280 0.000 2.427 6 V HA -0.143 3.976 4.120 -0.001 0.000 0.248 6 V C 2.651 178.588 176.094 -0.262 0.000 1.051 6 V CA 2.309 64.442 62.300 -0.277 0.000 1.048 6 V CB -0.820 30.773 31.823 -0.384 0.000 0.666 6 V HN 0.643 nan 8.190 nan 0.000 0.456 7 S N 0.978 116.475 115.700 -0.338 0.000 2.387 7 S HA -0.194 4.276 4.470 -0.001 0.000 0.230 7 S C 2.014 176.516 174.600 -0.163 0.000 1.035 7 S CA 1.815 59.838 58.200 -0.295 0.000 1.014 7 S CB -0.335 62.653 63.200 -0.353 0.000 0.836 7 S HN 0.828 nan 8.310 nan 0.000 0.466 8 S N 0.021 115.643 115.700 -0.130 0.000 2.593 8 S HA 0.395 4.864 4.470 -0.001 0.000 0.217 8 S C 1.320 175.876 174.600 -0.074 0.000 0.966 8 S CA 0.539 58.689 58.200 -0.083 0.000 0.914 8 S CB 0.093 63.255 63.200 -0.063 0.000 0.776 8 S HN 0.773 nan 8.310 nan 0.000 0.523 9 G N 0.275 109.021 108.800 -0.090 0.000 2.136 9 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.242 9 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.242 9 G C 0.403 175.268 174.900 -0.058 0.000 0.989 9 G CA -0.175 44.883 45.100 -0.070 0.000 0.682 9 G HN 1.038 nan 8.290 nan 0.000 0.522 10 G N -1.218 107.540 108.800 -0.072 0.000 2.588 10 G HA2 0.601 4.561 3.960 -0.001 0.000 0.281 10 G HA3 0.601 4.561 3.960 -0.001 0.000 0.281 10 G C -0.134 174.731 174.900 -0.059 0.000 1.236 10 G CA -0.345 44.720 45.100 -0.059 0.000 0.969 10 G HN 0.490 nan 8.290 nan 0.000 0.504 11 Q N -1.531 118.243 119.800 -0.043 0.000 2.365 11 Q HA 0.364 4.704 4.340 -0.001 0.000 0.269 11 Q C -1.242 174.723 176.000 -0.058 0.000 1.061 11 Q CA -0.691 55.097 55.803 -0.026 0.000 0.816 11 Q CB 2.578 31.319 28.738 0.005 0.000 1.325 11 Q HN 0.466 nan 8.270 nan 0.000 0.446 12 c N 3.392 121.955 118.600 -0.062 0.000 2.349 12 c HA 0.508 5.077 4.570 -0.001 0.000 0.348 12 c C -0.168 173.860 174.090 -0.103 0.000 1.223 12 c CA -0.457 55.755 56.329 -0.194 0.000 1.746 12 c CB -1.349 40.892 42.510 -0.447 0.000 2.360 12 c HN 0.535 nan 8.230 nan 0.000 0.533 13 L N 2.894 124.036 121.223 -0.136 0.000 2.408 13 L HA 0.357 4.696 4.340 -0.001 0.000 0.268 13 L C -0.057 176.762 176.870 -0.086 0.000 0.986 13 L CA -0.618 54.201 54.840 -0.034 0.000 0.820 13 L CB 1.513 43.581 42.059 0.016 0.000 1.303 13 L HN 0.592 nan 8.230 nan 0.000 0.411 14 Y N -0.057 120.293 120.300 0.083 0.000 2.457 14 Y HA 0.031 4.580 4.550 -0.001 0.000 0.292 14 Y C 1.531 177.455 175.900 0.041 0.000 1.125 14 Y CA 0.452 58.594 58.100 0.071 0.000 1.254 14 Y CB 0.487 38.993 38.460 0.077 0.000 1.012 14 Y HN 0.513 nan 8.280 nan 0.000 0.555 15 S N -0.568 115.224 115.700 0.154 0.000 2.713 15 S HA 0.630 5.099 4.470 -0.001 0.000 0.277 15 S C 0.133 174.761 174.600 0.047 0.000 1.168 15 S CA -0.651 57.603 58.200 0.091 0.000 0.994 15 S CB 0.600 63.846 63.200 0.077 0.000 1.054 15 S HN 0.261 nan 8.310 nan 0.000 0.555 16 A N 0.406 123.245 122.820 0.031 0.000 2.547 16 A HA 0.159 4.478 4.320 -0.001 0.000 0.233 16 A C 0.343 177.930 177.584 0.005 0.000 1.067 16 A CA -0.176 51.868 52.037 0.011 0.000 0.763 16 A CB -0.568 18.434 19.000 0.004 0.000 1.007 16 A HN 0.852 nan 8.150 nan 0.000 0.506 17 c N 3.962 122.560 118.600 -0.005 0.000 2.634 17 c HA 0.346 4.916 4.570 -0.001 0.000 0.418 17 c C -1.294 172.788 174.090 -0.013 0.000 1.373 17 c CA -0.585 55.740 56.329 -0.007 0.000 1.756 17 c CB -0.788 41.716 42.510 -0.010 0.000 2.589 17 c HN 0.741 nan 8.230 nan 0.000 0.602 18 P HA 0.131 nan 4.420 nan 0.000 0.272 18 P C 0.026 177.287 177.300 -0.064 0.000 1.230 18 P CA -0.259 62.827 63.100 -0.023 0.000 0.788 18 P CB 0.320 32.026 31.700 0.011 0.000 0.949 19 I N 1.542 122.017 120.570 -0.159 0.000 3.017 19 I HA -0.220 3.950 4.170 -0.001 0.000 0.310 19 I C 1.472 177.380 176.117 -0.347 0.000 1.220 19 I CA 1.118 62.185 61.300 -0.388 0.000 1.450 19 I CB -1.411 36.203 38.000 -0.643 0.000 1.317 19 I HN 0.644 nan 8.210 nan 0.000 0.570 20 F N 0.327 120.275 119.950 -0.003 0.000 2.590 20 F HA -0.271 4.256 4.527 -0.000 0.000 0.471 20 F C 0.944 176.740 175.800 -0.008 0.000 0.551 20 F CA 0.978 58.974 58.000 -0.005 0.000 1.228 20 F CB -1.502 37.495 39.000 -0.005 0.000 1.862 20 F HN 0.639 nan 8.300 nan 0.000 0.271 21 T N -0.658 113.964 114.554 0.113 0.000 2.940 21 T HA 0.707 5.056 4.350 -0.001 0.000 0.288 21 T C -0.554 174.161 174.700 0.026 0.000 1.033 21 T CA -0.407 61.732 62.100 0.066 0.000 1.033 21 T CB 2.962 71.859 68.868 0.049 0.000 1.079 21 T HN 0.421 nan 8.240 nan 0.000 0.496 22 K N 1.366 121.775 120.400 0.015 0.000 2.443 22 K HA 0.636 4.956 4.320 -0.001 0.000 0.251 22 K C -0.648 175.947 176.600 -0.009 0.000 0.972 22 K CA -1.184 55.104 56.287 0.001 0.000 0.833 22 K CB 1.598 34.100 32.500 0.003 0.000 1.317 22 K HN 0.626 nan 8.250 nan 0.000 0.441 23 I N 1.130 121.692 120.570 -0.014 0.000 2.775 23 I HA 0.017 4.186 4.170 -0.001 0.000 0.290 23 I C 0.300 176.404 176.117 -0.022 0.000 1.203 23 I CA 0.403 61.690 61.300 -0.021 0.000 1.433 23 I CB 0.804 38.791 38.000 -0.021 0.000 1.354 23 I HN 0.889 nan 8.210 nan 0.000 0.579 24 A N 4.994 127.796 122.820 -0.031 0.000 2.897 24 A HA 0.645 4.965 4.320 -0.001 0.000 0.230 24 A C 0.275 177.836 177.584 -0.038 0.000 0.896 24 A CA 0.190 52.209 52.037 -0.030 0.000 1.114 24 A CB -0.020 18.961 19.000 -0.031 0.000 1.230 24 A HN 1.185 nan 8.150 nan 0.000 0.481 25 G N -0.318 108.459 108.800 -0.038 0.000 2.447 25 G HA2 0.411 4.370 3.960 -0.001 0.000 0.220 25 G HA3 0.411 4.370 3.960 -0.001 0.000 0.220 25 G C -0.109 174.752 174.900 -0.064 0.000 1.261 25 G CA 0.220 45.294 45.100 -0.043 0.000 1.000 25 G HN 1.975 nan 8.290 nan 0.000 0.515 26 T N -2.992 111.517 114.554 -0.075 0.000 2.887 26 T HA 0.789 5.139 4.350 -0.001 0.000 0.292 26 T C -0.161 174.442 174.700 -0.161 0.000 1.087 26 T CA 0.071 62.106 62.100 -0.108 0.000 1.009 26 T CB 1.826 70.653 68.868 -0.069 0.000 1.203 26 T HN 1.786 nan 8.240 nan 0.000 0.518 27 c N -0.136 118.303 118.600 -0.270 0.000 3.236 27 c HA 0.709 5.279 4.570 -0.001 0.000 0.312 27 c C -1.043 172.862 174.090 -0.309 0.000 1.374 27 c CA -0.946 55.138 56.329 -0.409 0.000 1.455 27 c CB -0.186 41.803 42.510 -0.869 0.000 1.834 27 c HN 1.124 nan 8.230 nan 0.000 0.460 28 Y N 0.632 120.921 120.300 -0.018 0.000 3.038 28 Y HA -0.204 4.345 4.550 -0.001 0.000 0.176 28 Y C 0.928 176.837 175.900 0.016 0.000 1.628 28 Y CA 0.005 58.099 58.100 -0.010 0.000 1.020 28 Y CB -1.092 37.349 38.460 -0.032 0.000 1.423 28 Y HN 0.871 nan 8.280 nan 0.000 0.418 29 R N -1.074 119.515 120.500 0.148 0.000 3.416 29 R HA -0.243 4.096 4.340 -0.001 0.000 0.263 29 R C 1.162 177.505 176.300 0.073 0.000 1.053 29 R CA 1.538 57.694 56.100 0.094 0.000 0.705 29 R CB -2.062 28.294 30.300 0.093 0.000 1.124 29 R HN 1.646 nan 8.270 nan 0.000 0.444 30 G N -0.870 107.955 108.800 0.041 0.000 2.184 30 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.264 30 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.264 30 G C 0.926 175.845 174.900 0.033 0.000 0.975 30 G CA 0.847 45.958 45.100 0.019 0.000 0.642 30 G HN 0.485 nan 8.290 nan 0.000 0.536 31 K N 0.126 120.573 120.400 0.080 0.000 2.418 31 K HA 0.510 4.829 4.320 -0.001 0.000 0.195 31 K C 1.272 177.893 176.600 0.034 0.000 1.035 31 K CA 0.836 57.208 56.287 0.142 0.000 1.003 31 K CB 0.365 33.055 32.500 0.316 0.000 0.793 31 K HN 0.638 nan 8.250 nan 0.000 0.494 32 A N 1.204 123.906 122.820 -0.196 0.000 2.386 32 A HA 0.477 4.796 4.320 -0.001 0.000 0.308 32 A C -0.957 176.476 177.584 -0.251 0.000 1.128 32 A CA -0.761 51.025 52.037 -0.420 0.000 0.789 32 A CB 1.112 19.606 19.000 -0.844 0.000 1.325 32 A HN -0.040 nan 8.150 nan 0.000 0.437 33 K N -0.051 120.230 120.400 -0.200 0.000 2.143 33 K HA 0.379 4.698 4.320 -0.001 0.000 0.272 33 K C -0.748 175.755 176.600 -0.162 0.000 1.001 33 K CA -0.323 55.883 56.287 -0.135 0.000 0.915 33 K CB 1.554 34.010 32.500 -0.074 0.000 1.047 33 K HN 0.654 nan 8.250 nan 0.000 0.458 34 c N 3.641 122.161 118.600 -0.134 0.000 2.482 34 c HA 0.319 4.888 4.570 -0.001 0.000 0.378 34 c C -0.011 174.035 174.090 -0.073 0.000 1.284 34 c CA -0.496 55.763 56.329 -0.116 0.000 1.826 34 c CB -1.219 41.230 42.510 -0.103 0.000 2.473 34 c HN 0.730 nan 8.230 nan 0.000 0.562 35 c N 7.117 125.682 118.600 -0.059 0.000 2.301 35 c HA 0.645 5.215 4.570 -0.001 0.000 0.323 35 c C 0.150 174.227 174.090 -0.022 0.000 1.265 35 c CA -0.520 55.790 56.329 -0.031 0.000 1.503 35 c CB -0.124 42.376 42.510 -0.017 0.000 2.195 35 c HN 0.990 nan 8.230 nan 0.000 0.477 36 K N 0.000 120.392 120.400 -0.014 0.000 2.780 36 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 36 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 36 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543