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 2wdi_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.011 0.000 0.988 2 K CA 0.000 56.295 56.287 0.013 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 V N 4.566 124.468 119.914 -0.020 0.000 2.407 3 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 3 V C -0.263 175.809 176.094 -0.037 0.000 1.018 3 V CA -0.687 61.588 62.300 -0.042 0.000 0.842 3 V CB 1.476 33.274 31.823 -0.041 0.000 0.996 3 V HN 0.497 nan 8.190 nan 0.000 0.426 4 R N 3.740 124.212 120.500 -0.047 0.000 2.747 4 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 4 R C 0.422 176.696 176.300 -0.043 0.000 1.032 4 R CA -0.183 55.894 56.100 -0.037 0.000 0.896 4 R CB 1.594 31.877 30.300 -0.028 0.000 1.253 4 R HN 0.438 nan 8.270 nan 0.000 0.461 5 A N 0.542 123.342 122.820 -0.033 0.000 1.930 5 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 5 A C 1.006 178.572 177.584 -0.030 0.000 1.176 5 A CA 1.459 53.477 52.037 -0.031 0.000 0.632 5 A CB -0.212 18.774 19.000 -0.023 0.000 0.819 5 A HN 0.532 nan 8.150 nan 0.000 0.445 6 S N 0.615 116.299 115.700 -0.027 0.000 2.505 6 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 6 S C -0.696 173.887 174.600 -0.028 0.000 1.197 6 S CA -0.534 57.651 58.200 -0.025 0.000 1.138 6 S CB -0.037 63.151 63.200 -0.021 0.000 1.010 6 S HN 0.143 nan 8.310 nan 0.000 0.480 7 V N 6.285 126.180 119.914 -0.031 0.000 2.465 7 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 7 V C 0.194 176.273 176.094 -0.024 0.000 1.045 7 V CA -0.264 62.017 62.300 -0.031 0.000 0.938 7 V CB 1.270 33.071 31.823 -0.037 0.000 0.986 7 V HN 0.730 nan 8.190 nan 0.000 0.467 8 K N 3.339 123.722 120.400 -0.030 0.000 2.469 8 K HA 0.588 4.908 4.320 -0.000 0.000 0.268 8 K C -0.900 175.677 176.600 -0.038 0.000 1.027 8 K CA -1.195 55.075 56.287 -0.029 0.000 0.893 8 K CB 2.326 34.807 32.500 -0.032 0.000 1.460 8 K HN 0.438 nan 8.250 nan 0.000 0.449 9 R N 1.458 121.938 120.500 -0.033 0.000 2.291 9 R HA 0.186 4.526 4.340 -0.000 0.000 0.333 9 R C 0.823 177.080 176.300 -0.072 0.000 1.082 9 R CA 0.035 56.113 56.100 -0.036 0.000 0.948 9 R CB -0.135 30.156 30.300 -0.017 0.000 1.009 9 R HN 0.519 nan 8.270 nan 0.000 0.460 10 I N 0.859 121.350 120.570 -0.132 0.000 2.584 10 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 10 I C 0.869 176.902 176.117 -0.139 0.000 1.145 10 I CA 0.749 61.909 61.300 -0.232 0.000 1.462 10 I CB 0.122 37.747 38.000 -0.625 0.000 1.102 10 I HN 0.558 nan 8.210 nan 0.000 0.433 11 C N 0.345 119.614 119.300 -0.051 0.000 3.156 11 C HA 0.222 4.682 4.460 -0.000 0.000 0.376 11 C C 1.527 176.527 174.990 0.017 0.000 2.688 11 C CA -0.378 58.654 59.018 0.024 0.000 1.735 11 C CB 1.022 28.824 27.740 0.102 0.000 2.823 11 C HN 0.495 nan 8.230 nan 0.000 0.483 12 D N -0.537 119.880 120.400 0.029 0.000 2.473 12 D HA 0.003 4.643 4.640 -0.000 0.000 0.230 12 D C 0.892 177.208 176.300 0.025 0.000 1.097 12 D CA 0.365 54.377 54.000 0.021 0.000 0.861 12 D CB -0.289 40.522 40.800 0.018 0.000 1.114 12 D HN 0.491 nan 8.370 nan 0.000 0.500 13 K N 0.176 120.597 120.400 0.037 0.000 2.444 13 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 13 K C 0.623 177.248 176.600 0.042 0.000 1.024 13 K CA -0.261 56.048 56.287 0.036 0.000 1.077 13 K CB 0.340 32.865 32.500 0.040 0.000 0.833 13 K HN 0.079 nan 8.250 nan 0.000 0.517 14 C N 2.422 121.749 119.300 0.045 0.000 2.657 14 C HA 0.098 4.558 4.460 -0.000 0.000 0.420 14 C C 0.213 175.224 174.990 0.034 0.000 1.323 14 C CA 0.018 59.063 59.018 0.045 0.000 1.894 14 C CB -0.543 27.214 27.740 0.028 0.000 2.681 14 C HN 0.331 nan 8.230 nan 0.000 0.613 15 K N 4.801 125.224 120.400 0.039 0.000 2.621 15 K HA 0.412 4.732 4.320 -0.000 0.000 0.233 15 K C -0.964 175.661 176.600 0.042 0.000 0.972 15 K CA -0.453 55.853 56.287 0.033 0.000 0.988 15 K CB 1.057 33.573 32.500 0.027 0.000 1.187 15 K HN 0.593 nan 8.250 nan 0.000 0.471 16 V N 6.297 126.234 119.914 0.039 0.000 2.400 16 V HA 0.025 4.145 4.120 -0.000 0.000 0.263 16 V C 0.412 176.539 176.094 0.055 0.000 1.026 16 V CA 0.244 62.573 62.300 0.049 0.000 1.077 16 V CB -0.401 31.443 31.823 0.035 0.000 1.054 16 V HN 0.604 nan 8.190 nan 0.000 0.477 17 I N 5.382 126.000 120.570 0.080 0.000 2.648 17 I HA 0.543 4.713 4.170 -0.000 0.000 0.304 17 I C 0.273 176.465 176.117 0.125 0.000 1.009 17 I CA -0.729 60.615 61.300 0.072 0.000 1.114 17 I CB 2.014 40.032 38.000 0.030 0.000 1.293 17 I HN 0.535 nan 8.210 nan 0.000 0.449 18 R N 5.533 126.093 120.500 0.099 0.000 2.407 18 R HA 0.449 4.789 4.340 -0.000 0.000 0.298 18 R C -0.956 175.416 176.300 0.120 0.000 1.166 18 R CA -0.597 55.585 56.100 0.137 0.000 1.006 18 R CB 0.737 31.092 30.300 0.092 0.000 1.145 18 R HN 0.799 nan 8.270 nan 0.000 0.538 19 R N 2.274 122.869 120.500 0.159 0.000 2.621 19 R HA 0.367 4.707 4.340 -0.000 0.000 0.292 19 R C -0.791 175.715 176.300 0.344 0.000 0.969 19 R CA -0.655 55.531 56.100 0.144 0.000 0.887 19 R CB 0.941 31.221 30.300 -0.034 0.000 1.180 19 R HN 0.679 nan 8.270 nan 0.000 0.450 20 H N 1.357 120.468 119.070 0.069 0.000 3.109 20 H HA -0.167 4.389 4.556 0.000 0.000 0.245 20 H C 1.165 176.554 175.328 0.102 0.000 1.187 20 H CA 1.914 58.015 56.048 0.090 0.000 1.136 20 H CB -1.405 28.429 29.762 0.120 0.000 1.243 20 H HN 1.239 nan 8.280 nan 0.000 0.328 21 G N -1.109 107.798 108.800 0.178 0.000 2.336 21 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.233 21 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.233 21 G C 0.737 175.706 174.900 0.114 0.000 1.053 21 G CA 0.221 45.390 45.100 0.115 0.000 0.625 21 G HN 0.583 nan 8.290 nan 0.000 0.511 22 R N -0.143 120.454 120.500 0.161 0.000 2.583 22 R HA 0.557 4.897 4.340 -0.000 0.000 0.268 22 R C -0.288 176.063 176.300 0.086 0.000 1.101 22 R CA -0.196 55.931 56.100 0.045 0.000 1.180 22 R CB 1.132 31.357 30.300 -0.125 0.000 1.128 22 R HN 0.112 nan 8.270 nan 0.000 0.568 23 V N 2.789 122.681 119.914 -0.037 0.000 2.313 23 V HA 0.211 4.331 4.120 -0.000 0.000 0.278 23 V C -0.680 175.393 176.094 -0.034 0.000 1.017 23 V CA -0.375 61.943 62.300 0.031 0.000 0.823 23 V CB 0.086 31.912 31.823 0.005 0.000 1.010 23 V HN 0.547 nan 8.190 nan 0.000 0.443 24 Y N 3.631 123.937 120.300 0.010 0.000 2.540 24 Y HA 0.769 5.319 4.550 -0.000 0.000 0.371 24 Y C 0.421 176.325 175.900 0.007 0.000 1.337 24 Y CA -0.862 57.241 58.100 0.005 0.000 1.590 24 Y CB 0.930 39.391 38.460 0.001 0.000 1.676 24 Y HN 0.279 nan 8.280 nan 0.000 0.614 25 V N 0.838 120.887 119.914 0.225 0.000 2.881 25 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 25 V C -1.634 174.529 176.094 0.115 0.000 1.518 25 V CA -0.748 61.625 62.300 0.121 0.000 0.936 25 V CB 1.740 33.607 31.823 0.072 0.000 1.165 25 V HN 0.443 nan 8.190 nan 0.000 0.447 26 I N 4.551 125.171 120.570 0.083 0.000 2.785 26 I HA 0.888 5.058 4.170 -0.000 0.000 0.302 26 I C -0.029 176.127 176.117 0.066 0.000 1.069 26 I CA -0.145 61.196 61.300 0.068 0.000 1.045 26 I CB 1.878 39.900 38.000 0.037 0.000 1.236 26 I HN 0.759 nan 8.210 nan 0.000 0.429 27 C N 2.321 121.661 119.300 0.067 0.000 3.311 27 C HA 0.450 4.910 4.460 -0.000 0.000 0.366 27 C C 1.477 176.484 174.990 0.029 0.000 1.694 27 C CA -0.178 58.880 59.018 0.067 0.000 1.244 27 C CB 1.660 29.483 27.740 0.138 0.000 2.038 27 C HN 0.928 nan 8.230 nan 0.000 0.436 28 E N 1.454 121.664 120.200 0.017 0.000 1.998 28 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 28 E C 0.319 176.897 176.600 -0.037 0.000 0.994 28 E CA 1.342 57.737 56.400 -0.008 0.000 0.835 28 E CB -0.611 29.084 29.700 -0.008 0.000 0.786 28 E HN 0.821 nan 8.360 nan 0.000 0.467 29 N N 2.184 120.835 118.700 -0.082 0.000 2.468 29 N HA 0.009 4.749 4.740 -0.000 0.000 0.265 29 N C -1.925 173.506 175.510 -0.133 0.000 1.199 29 N CA -0.686 52.289 53.050 -0.126 0.000 0.928 29 N CB 0.536 38.904 38.487 -0.198 0.000 1.059 29 N HN 0.003 nan 8.380 nan 0.000 0.467 30 P HA -0.148 nan 4.420 nan 0.000 0.236 30 P C 0.208 177.480 177.300 -0.046 0.000 1.172 30 P CA 0.895 63.969 63.100 -0.043 0.000 0.759 30 P CB 0.199 31.884 31.700 -0.026 0.000 0.843 31 K N -0.872 119.453 120.400 -0.125 0.000 2.504 31 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 31 K C 1.105 177.736 176.600 0.052 0.000 1.036 31 K CA 0.743 56.974 56.287 -0.094 0.000 0.984 31 K CB -0.289 32.097 32.500 -0.189 0.000 0.788 31 K HN 0.516 nan 8.250 nan 0.000 0.488 32 H N -0.940 118.136 119.070 0.011 0.000 2.784 32 H HA 0.135 4.691 4.556 -0.000 0.000 0.273 32 H C -0.320 175.020 175.328 0.020 0.000 1.112 32 H CA -0.447 55.608 56.048 0.013 0.000 1.162 32 H CB 0.656 30.425 29.762 0.012 0.000 1.586 32 H HN -0.159 nan 8.280 nan 0.000 0.548 33 K N 2.769 123.246 120.400 0.128 0.000 2.165 33 K HA 0.008 4.328 4.320 -0.000 0.000 0.270 33 K C -0.314 176.338 176.600 0.087 0.000 1.091 33 K CA 0.078 56.426 56.287 0.101 0.000 1.019 33 K CB 0.158 32.704 32.500 0.076 0.000 1.101 33 K HN 0.344 nan 8.250 nan 0.000 0.397 34 Q N 2.196 122.043 119.800 0.080 0.000 2.214 34 Q HA 0.362 4.702 4.340 -0.000 0.000 0.251 34 Q C -0.512 175.474 176.000 -0.024 0.000 0.936 34 Q CA -0.729 55.089 55.803 0.025 0.000 0.894 34 Q CB 1.967 30.711 28.738 0.009 0.000 1.252 34 Q HN 0.314 nan 8.270 nan 0.000 0.448 35 R N 1.999 122.421 120.500 -0.131 0.000 2.631 35 R HA 0.080 4.420 4.340 -0.000 0.000 0.289 35 R C -1.287 174.851 176.300 -0.269 0.000 1.303 35 R CA -0.297 55.582 56.100 -0.368 0.000 0.989 35 R CB 1.322 31.359 30.300 -0.438 0.000 1.208 35 R HN 0.749 nan 8.270 nan 0.000 0.461 36 Q N 2.384 122.041 119.800 -0.239 0.000 2.262 36 Q HA 0.256 4.596 4.340 -0.000 0.000 0.298 36 Q C -0.506 175.410 176.000 -0.139 0.000 1.083 36 Q CA 1.133 56.848 55.803 -0.146 0.000 0.962 36 Q CB 0.616 29.291 28.738 -0.106 0.000 1.104 36 Q HN 0.872 nan 8.270 nan 0.000 0.376 37 G N 0.000 108.744 108.800 -0.093 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925