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 1fdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PAFFAKTSAV YNPVIYIMMN KQFRN 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 P HA 0.000 4.493 4.420 0.122 0.000 0.216 1 P C 0.000 177.349 177.300 0.081 0.000 1.155 1 P CA 0.000 63.182 63.100 0.136 0.000 0.800 1 P CB 0.000 31.773 31.700 0.122 0.000 0.726 2 A N 0.522 123.359 122.820 0.029 0.000 1.883 2 A HA -0.147 4.177 4.320 0.005 0.000 0.217 2 A C 0.579 178.176 177.584 0.021 0.000 1.186 2 A CA 1.830 53.863 52.037 -0.006 0.000 0.624 2 A CB -1.025 17.945 19.000 -0.050 0.000 0.822 2 A HN 0.101 8.310 8.150 0.019 -0.048 0.444 3 F N 2.436 122.319 119.950 -0.112 0.000 2.578 3 F HA -0.091 4.402 4.527 -0.128 -0.043 0.381 3 F C -0.238 175.470 175.800 -0.153 0.000 1.069 3 F CA -1.753 56.145 58.000 -0.171 0.000 1.231 3 F CB 0.588 39.425 39.000 -0.272 0.000 1.086 3 F HN -0.408 7.984 8.300 0.153 0.000 0.564 4 F N 1.703 121.111 119.950 -0.903 0.000 2.106 4 F HA -0.503 3.817 4.527 -0.345 0.000 0.299 4 F C 0.511 176.003 175.800 -0.513 0.000 1.082 4 F CA 2.181 59.823 58.000 -0.597 0.000 1.244 4 F CB -1.451 37.240 39.000 -0.516 0.000 0.997 4 F HN 0.117 7.992 8.300 -0.709 0.000 0.486 5 A N 0.337 122.746 122.820 -0.684 0.000 1.821 5 A HA -0.283 4.000 4.320 -0.063 0.000 0.215 5 A C 2.016 179.516 177.584 -0.141 0.000 1.216 5 A CA 2.655 54.540 52.037 -0.255 0.000 0.615 5 A CB -0.861 18.080 19.000 -0.099 0.000 0.862 5 A HN -0.058 6.911 8.150 -1.956 0.007 0.450 6 K N -0.687 119.664 120.400 -0.082 0.000 2.037 6 K HA -0.398 3.896 4.320 -0.043 0.000 0.229 6 K C 2.408 178.869 176.600 -0.231 0.000 1.040 6 K CA 3.192 59.427 56.287 -0.087 0.000 0.981 6 K CB -0.445 32.021 32.500 -0.056 0.000 0.749 6 K HN -0.204 8.042 8.250 -0.008 0.000 0.451 7 T N -4.673 109.713 114.554 -0.281 0.000 3.033 7 T HA 0.049 4.037 4.350 -0.722 -0.072 0.248 7 T C 2.629 177.273 174.700 -0.094 0.000 1.040 7 T CA 2.641 64.494 62.100 -0.411 0.000 1.133 7 T CB -0.233 68.350 68.868 -0.475 0.000 0.895 7 T HN -0.009 8.102 8.240 -0.215 0.000 0.465 8 S N 3.446 119.111 115.700 -0.059 0.000 2.442 8 S HA -0.246 4.244 4.470 0.034 0.000 0.236 8 S C 0.381 174.995 174.600 0.024 0.000 1.007 8 S CA 2.693 60.895 58.200 0.002 0.000 0.965 8 S CB -0.470 62.725 63.200 -0.008 0.000 0.773 8 S HN -0.042 8.207 8.310 -0.102 0.000 0.504 9 A N -0.844 121.981 122.820 0.008 0.000 1.920 9 A HA 0.043 4.393 4.320 0.050 0.000 0.209 9 A C -0.029 177.592 177.584 0.061 0.000 1.229 9 A CA 1.749 53.809 52.037 0.039 0.000 0.671 9 A CB 0.650 19.676 19.000 0.044 0.000 0.886 9 A HN 0.110 8.171 8.150 -0.035 0.069 0.461 10 V N -8.692 111.227 119.914 0.009 0.000 3.110 10 V HA 0.194 4.337 4.120 0.038 0.000 0.233 10 V C 0.242 176.137 176.094 -0.331 0.000 1.550 10 V CA 0.150 62.397 62.300 -0.089 0.000 1.186 10 V CB 2.366 34.148 31.823 -0.068 0.000 1.052 10 V HN -0.739 7.335 8.190 -0.024 0.102 0.452 11 Y N -1.673 118.424 120.300 -0.338 0.000 2.991 11 Y HA -0.503 3.928 4.550 -0.198 0.000 0.461 11 Y C -1.331 174.350 175.900 -0.366 0.000 1.346 11 Y CA 3.011 60.907 58.100 -0.341 0.000 2.307 11 Y CB -0.725 37.543 38.460 -0.320 0.000 0.924 11 Y HN 0.363 8.479 8.280 -0.275 0.000 0.486 12 N N -3.837 114.522 118.700 -0.568 0.000 6.421 12 N HA -0.203 4.393 4.740 -0.241 0.000 0.407 12 N C -2.619 172.853 175.510 -0.063 0.000 1.062 12 N CA 0.091 52.960 53.050 -0.301 0.000 1.900 12 N CB -0.682 37.741 38.487 -0.106 0.000 0.733 12 N HN -0.889 6.794 8.380 -0.954 0.124 0.487 13 P HA 0.112 4.954 4.420 0.549 -0.092 0.237 13 P C -1.983 175.424 177.300 0.179 0.000 1.723 13 P CA 1.193 64.496 63.100 0.338 0.000 0.882 13 P CB -1.175 30.673 31.700 0.246 0.000 1.810 14 V N -0.919 119.084 119.914 0.150 0.000 3.399 14 V HA 0.074 4.260 4.120 0.110 0.000 0.357 14 V C -1.068 175.110 176.094 0.139 0.000 1.480 14 V CA -0.202 62.166 62.300 0.113 0.000 1.263 14 V CB 1.696 33.560 31.823 0.068 0.000 1.103 14 V HN -0.029 8.090 8.190 0.145 0.159 0.533 15 I N -1.561 119.112 120.570 0.173 0.000 4.046 15 I HA 0.307 4.551 4.170 0.123 0.000 0.285 15 I C 0.525 176.797 176.117 0.258 0.000 1.183 15 I CA 1.321 62.721 61.300 0.166 0.000 1.337 15 I CB 1.682 39.742 38.000 0.100 0.000 1.478 15 I HN 0.062 8.395 8.210 0.206 0.000 0.452 16 Y N -0.520 119.825 120.300 0.075 0.000 2.519 16 Y HA -0.115 4.462 4.550 0.046 0.000 0.311 16 Y C -0.169 175.762 175.900 0.052 0.000 1.207 16 Y CA -1.485 56.650 58.100 0.059 0.000 1.289 16 Y CB -1.970 36.530 38.460 0.066 0.000 1.059 16 Y HN -0.581 7.958 8.280 0.431 0.000 0.507 17 I N -1.016 119.692 120.570 0.229 0.000 2.264 17 I HA -0.382 3.805 4.170 0.028 0.000 0.248 17 I C 1.813 177.966 176.117 0.061 0.000 1.111 17 I CA 1.893 63.248 61.300 0.092 0.000 1.382 17 I CB 0.463 38.522 38.000 0.099 0.000 1.060 17 I HN -0.353 7.958 8.210 0.296 0.076 0.418 18 M N -1.683 117.968 119.600 0.085 0.000 2.080 18 M HA -0.375 4.134 4.480 0.050 0.000 0.260 18 M C 1.141 177.471 176.300 0.049 0.000 1.068 18 M CA 2.251 57.587 55.300 0.061 0.000 1.109 18 M CB -0.640 31.995 32.600 0.057 0.000 1.342 18 M HN 0.035 8.277 8.290 0.123 0.122 0.405 19 M N -3.726 115.907 119.600 0.055 0.000 2.563 19 M HA 0.012 4.525 4.480 0.055 0.000 0.231 19 M C -0.358 175.964 176.300 0.037 0.000 1.136 19 M CA 0.207 55.537 55.300 0.050 0.000 1.026 19 M CB 0.430 33.065 32.600 0.059 0.000 1.597 19 M HN -0.254 8.083 8.290 0.079 0.000 0.495 20 N N 1.083 119.784 118.700 0.002 0.000 2.376 20 N HA -0.066 4.678 4.740 0.007 0.000 0.279 20 N C 0.488 176.021 175.510 0.038 0.000 1.337 20 N CA 0.990 54.039 53.050 -0.001 0.000 0.926 20 N CB 0.445 38.908 38.487 -0.040 0.000 1.081 20 N HN -0.357 7.881 8.380 0.013 0.149 0.472 21 K N -1.707 118.710 120.400 0.027 0.000 3.034 21 K HA -0.414 3.917 4.320 0.019 0.000 0.255 21 K C -1.427 175.206 176.600 0.054 0.000 0.903 21 K CA 1.306 57.614 56.287 0.035 0.000 0.667 21 K CB -1.734 30.789 32.500 0.039 0.000 1.335 21 K HN 0.440 8.698 8.250 0.013 0.000 0.479 22 Q N -2.159 117.666 119.800 0.042 0.000 2.398 22 Q HA -0.451 3.905 4.340 0.028 0.000 0.355 22 Q C -0.297 175.839 176.000 0.226 0.000 1.334 22 Q CA 1.396 57.224 55.803 0.040 0.000 0.993 22 Q CB -1.107 27.590 28.738 -0.068 0.000 1.112 22 Q HN -0.561 7.872 8.270 0.024 -0.148 0.305 23 F N -1.036 118.900 119.950 -0.023 0.000 3.069 23 F HA -0.549 4.127 4.527 -0.017 -0.159 0.285 23 F C -0.693 175.102 175.800 -0.008 0.000 0.827 23 F CA 0.569 58.560 58.000 -0.015 0.000 1.108 23 F CB -1.835 37.158 39.000 -0.012 0.000 1.252 23 F HN 0.228 8.638 8.300 0.184 0.000 0.483 24 R N -1.372 119.274 120.500 0.243 0.000 2.788 24 R HA -0.523 4.124 4.340 0.156 -0.214 0.258 24 R C -0.049 176.412 176.300 0.269 0.000 0.895 24 R CA 0.851 57.058 56.100 0.178 0.000 0.702 24 R CB -1.541 28.798 30.300 0.066 0.000 1.661 24 R HN -0.030 8.241 8.270 0.183 0.109 0.520 25 N N 0.000 118.897 118.700 0.328 0.000 0.000 25 N HA 0.000 4.920 4.740 0.300 0.000 0.000 25 N CA 0.000 53.181 53.050 0.219 0.000 0.000 25 N CB 0.000 38.544 38.487 0.094 0.000 0.000 25 N HN 0.000 8.457 8.380 0.263 0.081 0.000