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 1znj_1_L DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.851 175.800 0.085 0.000 0.967 1 F CA 0.000 58.029 58.000 0.047 0.000 1.383 1 F CB 0.000 nan 39.000 nan 0.000 1.145 2 V N 1.601 121.559 119.914 0.072 0.000 2.237 2 V HA -0.164 3.942 4.120 -0.024 0.000 0.245 2 V C 2.049 178.229 176.094 0.143 0.000 1.046 2 V CA 3.651 66.016 62.300 0.109 0.000 1.007 2 V CB -0.625 31.234 31.823 0.061 0.000 0.638 2 V HN 0.693 nan 8.190 nan 0.000 0.445 3 N N 0.215 118.970 118.700 0.092 0.000 2.061 3 N HA -0.229 4.496 4.740 -0.024 0.000 0.193 3 N C 1.791 177.355 175.510 0.090 0.000 1.030 3 N CA 2.144 55.239 53.050 0.076 0.000 0.856 3 N CB -0.486 38.030 38.487 0.049 0.000 1.023 3 N HN 0.660 nan 8.380 nan 0.000 0.424 4 Q N -1.280 118.581 119.800 0.101 0.000 2.297 4 Q HA -0.059 4.267 4.340 -0.024 0.000 0.204 4 Q C 1.661 177.745 176.000 0.140 0.000 0.962 4 Q CA 0.920 56.786 55.803 0.106 0.000 0.879 4 Q CB -0.213 28.584 28.738 0.098 0.000 0.947 4 Q HN 0.563 nan 8.270 nan 0.000 0.462 5 H N 0.592 119.700 119.070 0.063 0.000 2.326 5 H HA -0.014 4.530 4.556 -0.021 0.000 0.301 5 H C 1.524 176.889 175.328 0.063 0.000 1.081 5 H CA 1.542 57.627 56.048 0.062 0.000 1.334 5 H CB -0.059 29.730 29.762 0.045 0.000 1.385 5 H HN 0.162 nan 8.280 nan 0.000 0.504 6 L N -0.771 120.471 121.223 0.032 0.000 2.046 6 L HA -0.201 4.124 4.340 -0.024 0.000 0.208 6 L C 2.982 179.917 176.870 0.107 0.000 1.077 6 L CA 1.254 56.116 54.840 0.037 0.000 0.747 6 L CB -0.839 41.285 42.059 0.109 0.000 0.896 6 L HN 0.480 nan 8.230 nan 0.000 0.432 7 C N 0.792 120.146 119.300 0.090 0.000 2.446 7 C HA -0.052 4.393 4.460 -0.024 0.000 0.277 7 C C 2.917 177.954 174.990 0.079 0.000 1.275 7 C CA 0.782 59.860 59.018 0.099 0.000 1.727 7 C CB -1.283 26.494 27.740 0.062 0.000 2.010 7 C HN 0.622 nan 8.230 nan 0.000 0.486 8 G N -0.427 108.393 108.800 0.034 0.000 2.442 8 G HA2 -0.229 3.717 3.960 -0.024 0.000 0.219 8 G HA3 -0.229 3.717 3.960 -0.024 0.000 0.219 8 G C 1.941 176.741 174.900 -0.167 0.000 1.141 8 G CA 1.222 46.321 45.100 -0.002 0.000 0.763 8 G HN 0.594 nan 8.290 nan 0.000 0.554 9 S N -0.336 115.244 115.700 -0.200 0.000 2.359 9 S HA -0.161 4.295 4.470 -0.024 0.000 0.224 9 S C 2.168 176.586 174.600 -0.302 0.000 1.035 9 S CA 1.460 59.484 58.200 -0.292 0.000 1.018 9 S CB -0.450 62.554 63.200 -0.326 0.000 0.876 9 S HN 0.608 nan 8.310 nan 0.000 0.448 10 H N 0.481 119.484 119.070 -0.112 0.000 2.389 10 H HA 0.043 4.596 4.556 -0.006 0.000 0.299 10 H C 2.272 177.549 175.328 -0.085 0.000 1.081 10 H CA 1.387 57.388 56.048 -0.079 0.000 1.345 10 H CB -0.372 29.359 29.762 -0.052 0.000 1.393 10 H HN 0.348 nan 8.280 nan 0.000 0.520 11 L N 0.914 122.145 121.223 0.013 0.000 2.012 11 L HA -0.168 4.158 4.340 -0.024 0.000 0.210 11 L C 2.845 179.628 176.870 -0.145 0.000 1.073 11 L CA 1.250 56.069 54.840 -0.034 0.000 0.748 11 L CB -0.327 41.741 42.059 0.015 0.000 0.891 11 L HN 0.175 nan 8.230 nan 0.000 0.431 12 V N -3.512 116.259 119.914 -0.239 0.000 2.515 12 V HA -0.196 3.909 4.120 -0.024 0.000 0.250 12 V C 1.979 177.988 176.094 -0.141 0.000 1.058 12 V CA 1.488 63.629 62.300 -0.264 0.000 1.064 12 V CB -0.627 31.029 31.823 -0.278 0.000 0.675 12 V HN 0.444 nan 8.190 nan 0.000 0.461 13 E N 0.999 121.140 120.200 -0.099 0.000 2.150 13 E HA -0.026 4.310 4.350 -0.024 0.000 0.193 13 E C 2.364 178.978 176.600 0.023 0.000 0.985 13 E CA 1.218 57.611 56.400 -0.011 0.000 0.814 13 E CB -0.270 29.406 29.700 -0.039 0.000 0.752 13 E HN 0.740 nan 8.360 nan 0.000 0.466 14 A N 0.926 123.724 122.820 -0.038 0.000 1.897 14 A HA -0.094 4.212 4.320 -0.024 0.000 0.215 14 A C 2.127 179.638 177.584 -0.121 0.000 1.181 14 A CA 0.722 52.731 52.037 -0.047 0.000 0.620 14 A CB -0.453 18.527 19.000 -0.033 0.000 0.821 14 A HN 0.119 nan 8.150 nan 0.000 0.443 15 L N -1.908 119.156 121.223 -0.265 0.000 2.083 15 L HA -0.196 4.130 4.340 -0.024 0.000 0.209 15 L C 2.589 179.223 176.870 -0.393 0.000 1.083 15 L CA 1.736 56.272 54.840 -0.507 0.000 0.752 15 L CB -0.620 40.787 42.059 -1.086 0.000 0.899 15 L HN 0.600 nan 8.230 nan 0.000 0.433 16 Y N 0.632 120.749 120.300 -0.306 0.000 2.145 16 Y HA -0.297 4.236 4.550 -0.029 0.000 0.286 16 Y C 2.338 178.252 175.900 0.023 0.000 1.145 16 Y CA 1.772 59.910 58.100 0.064 0.000 1.148 16 Y CB -0.256 38.269 38.460 0.109 0.000 0.981 16 Y HN 0.060 nan 8.280 nan 0.000 0.507 17 L N -0.614 120.544 121.223 -0.109 0.000 2.027 17 L HA -0.112 4.214 4.340 -0.024 0.000 0.206 17 L C 2.239 179.020 176.870 -0.147 0.000 1.074 17 L CA 1.790 56.535 54.840 -0.158 0.000 0.745 17 L CB -1.020 41.019 42.059 -0.035 0.000 0.898 17 L HN 0.113 nan 8.230 nan 0.000 0.433 18 V N -0.916 118.934 119.914 -0.107 0.000 2.343 18 V HA -0.318 3.788 4.120 -0.024 0.000 0.247 18 V C 2.504 178.559 176.094 -0.066 0.000 1.051 18 V CA 1.941 64.193 62.300 -0.080 0.000 1.036 18 V CB -0.741 31.038 31.823 -0.073 0.000 0.654 18 V HN 0.668 nan 8.190 nan 0.000 0.451 19 C N -0.366 118.901 119.300 -0.055 0.000 2.495 19 C HA 0.369 4.815 4.460 -0.024 0.000 0.275 19 C C 2.126 177.117 174.990 0.003 0.000 1.392 19 C CA -0.108 58.922 59.018 0.020 0.000 1.766 19 C CB -1.387 26.439 27.740 0.143 0.000 1.933 19 C HN 0.794 nan 8.230 nan 0.000 0.519 20 G N 1.456 110.203 108.800 -0.087 0.000 2.684 20 G HA2 -0.441 3.505 3.960 -0.024 0.000 0.332 20 G HA3 -0.441 3.505 3.960 -0.024 0.000 0.332 20 G C 1.136 176.007 174.900 -0.049 0.000 1.306 20 G CA 1.821 46.840 45.100 -0.136 0.000 1.002 20 G HN 0.577 nan 8.290 nan 0.000 0.545 21 E N -0.165 120.017 120.200 -0.029 0.000 2.333 21 E HA -0.104 4.231 4.350 -0.024 0.000 0.198 21 E C 2.429 179.046 176.600 0.027 0.000 1.007 21 E CA 2.135 58.536 56.400 0.002 0.000 0.845 21 E CB -0.407 29.293 29.700 -0.000 0.000 0.766 21 E HN 0.772 nan 8.360 nan 0.000 0.507 22 R N -1.097 119.428 120.500 0.043 0.000 2.115 22 R HA 0.340 4.666 4.340 -0.024 0.000 0.226 22 R C 1.684 178.040 176.300 0.094 0.000 1.100 22 R CA 0.711 56.851 56.100 0.068 0.000 0.980 22 R CB -0.231 30.117 30.300 0.080 0.000 0.875 22 R HN 0.659 nan 8.270 nan 0.000 0.445 23 G N -0.002 108.873 108.800 0.125 0.000 2.698 23 G HA2 -0.070 3.876 3.960 -0.024 0.000 0.225 23 G HA3 -0.070 3.876 3.960 -0.024 0.000 0.225 23 G C -0.544 174.525 174.900 0.281 0.000 1.345 23 G CA -0.352 44.816 45.100 0.113 0.000 0.871 23 G HN 0.416 nan 8.290 nan 0.000 0.540 24 F N -3.561 116.433 119.950 0.072 0.000 2.799 24 F HA 0.741 5.260 4.527 -0.014 0.000 0.316 24 F C -1.623 174.212 175.800 0.058 0.000 1.155 24 F CA -2.058 56.023 58.000 0.134 0.000 0.916 24 F CB 0.652 39.729 39.000 0.127 0.000 1.294 24 F HN 0.660 nan 8.300 nan 0.000 0.447 25 F N 2.467 122.582 119.950 0.275 0.000 2.444 25 F HA 0.497 5.009 4.527 -0.025 0.000 0.342 25 F C -1.071 174.950 175.800 0.370 0.000 1.121 25 F CA -0.877 57.237 58.000 0.189 0.000 0.997 25 F CB 1.663 40.727 39.000 0.106 0.000 1.130 25 F HN 0.597 nan 8.300 nan 0.000 0.454 26 Y N 3.359 123.852 120.300 0.322 0.000 2.356 26 Y HA 0.504 5.039 4.550 -0.025 0.000 0.334 26 Y C -0.396 175.625 175.900 0.202 0.000 0.958 26 Y CA -0.960 57.314 58.100 0.289 0.000 1.196 26 Y CB 1.179 39.817 38.460 0.297 0.000 1.137 26 Y HN 0.566 nan 8.280 nan 0.000 0.485 27 T N 5.862 120.223 114.554 -0.322 0.000 3.038 27 T HA 0.304 4.639 4.350 -0.024 0.000 0.344 27 T C -1.959 172.507 174.700 -0.390 0.000 1.054 27 T CA -1.609 60.351 62.100 -0.233 0.000 1.092 27 T CB 1.323 70.184 68.868 -0.012 0.000 1.031 27 T HN 0.499 nan 8.240 nan 0.000 0.482 28 P HA -0.105 nan 4.420 nan 0.000 0.215 28 P C 0.028 177.246 177.300 -0.137 0.000 1.157 28 P CA 1.244 64.147 63.100 -0.328 0.000 0.868 28 P CB 0.040 31.641 31.700 -0.165 0.000 0.788 29 K N 0.266 120.615 120.400 -0.086 0.000 2.357 29 K HA 0.745 5.051 4.320 -0.024 0.000 0.251 29 K C 0.107 176.683 176.600 -0.040 0.000 1.069 29 K CA -0.260 56.001 56.287 -0.042 0.000 0.994 29 K CB 0.604 33.094 32.500 -0.018 0.000 1.411 29 K HN 0.171 nan 8.250 nan 0.000 0.450 30 T N 0.000 114.530 114.554 -0.040 0.000 3.816 30 T HA 0.000 4.336 4.350 -0.024 0.000 0.228 30 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 30 T CB 0.000 nan 68.868 nan 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658