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 2uxb_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.807 174.900 -0.156 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 3 K N -0.729 119.545 120.400 -0.210 0.000 2.455 3 K HA -0.156 4.164 4.320 0.000 0.000 0.200 3 K C 1.879 178.132 176.600 -0.578 0.000 1.045 3 K CA 1.681 57.742 56.287 -0.377 0.000 0.932 3 K CB -0.019 32.129 32.500 -0.586 0.000 0.754 3 K HN 0.532 nan 8.250 nan 0.000 0.486 4 G N 0.004 108.548 108.800 -0.428 0.000 3.062 4 G HA2 -0.077 3.883 3.960 0.000 0.000 0.228 4 G HA3 -0.077 3.883 3.960 0.000 0.000 0.228 4 G C -0.339 174.456 174.900 -0.176 0.000 1.094 4 G CA -0.347 44.524 45.100 -0.383 0.000 0.782 4 G HN 0.081 nan 8.290 nan 0.000 0.541 5 D N 1.341 121.658 120.400 -0.139 0.000 2.359 5 D HA 0.120 4.760 4.640 0.000 0.000 0.250 5 D C 1.687 177.943 176.300 -0.072 0.000 1.264 5 D CA -0.369 53.569 54.000 -0.103 0.000 0.911 5 D CB 0.547 41.281 40.800 -0.110 0.000 1.056 5 D HN 0.176 nan 8.370 nan 0.000 0.499 6 R N 3.014 123.487 120.500 -0.045 0.000 2.154 6 R HA -0.157 4.183 4.340 0.000 0.000 0.248 6 R C 1.477 177.759 176.300 -0.029 0.000 1.155 6 R CA 0.956 57.057 56.100 0.001 0.000 0.979 6 R CB -0.063 30.249 30.300 0.021 0.000 0.869 6 R HN 0.392 nan 8.270 nan 0.000 0.452 7 R N 0.841 121.241 120.500 -0.166 0.000 2.299 7 R HA 0.029 4.369 4.340 0.000 0.000 0.197 7 R C 0.674 176.705 176.300 -0.449 0.000 0.971 7 R CA 0.636 56.444 56.100 -0.487 0.000 1.030 7 R CB 0.117 29.978 30.300 -0.731 0.000 0.932 7 R HN 0.290 nan 8.270 nan 0.000 0.477 8 T N -1.383 113.061 114.554 -0.182 0.000 2.788 8 T HA 0.181 4.531 4.350 0.000 0.000 0.280 8 T C 0.985 175.696 174.700 0.018 0.000 0.984 8 T CA -0.792 61.254 62.100 -0.089 0.000 0.972 8 T CB 1.643 70.476 68.868 -0.059 0.000 1.039 8 T HN -0.081 nan 8.240 nan 0.000 0.530 9 R N 0.035 120.567 120.500 0.054 0.000 2.057 9 R HA 0.116 4.456 4.340 0.000 0.000 0.229 9 R C 2.632 178.984 176.300 0.087 0.000 1.136 9 R CA 1.353 57.511 56.100 0.097 0.000 0.952 9 R CB -0.515 29.837 30.300 0.087 0.000 0.848 9 R HN 0.701 nan 8.270 nan 0.000 0.430 10 R N -0.884 119.656 120.500 0.066 0.000 2.081 10 R HA -0.048 4.292 4.340 0.000 0.000 0.235 10 R C 2.068 178.436 176.300 0.112 0.000 1.131 10 R CA 1.561 57.710 56.100 0.082 0.000 0.960 10 R CB -0.673 29.660 30.300 0.055 0.000 0.856 10 R HN 0.458 nan 8.270 nan 0.000 0.436 11 G N 0.150 108.988 108.800 0.063 0.000 2.498 11 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 11 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 11 G C 1.417 176.399 174.900 0.137 0.000 1.119 11 G CA 0.660 45.803 45.100 0.073 0.000 0.766 11 G HN 0.171 nan 8.290 nan 0.000 0.552 12 K N -0.015 120.454 120.400 0.114 0.000 2.242 12 K HA 0.327 4.647 4.320 0.000 0.000 0.200 12 K C 2.216 178.844 176.600 0.047 0.000 1.050 12 K CA 0.150 56.496 56.287 0.097 0.000 0.981 12 K CB -0.269 32.304 32.500 0.123 0.000 0.795 12 K HN 0.286 nan 8.250 nan 0.000 0.477 13 I N -0.729 119.882 120.570 0.069 0.000 2.233 13 I HA -0.227 3.943 4.170 0.000 0.000 0.243 13 I C 1.725 177.860 176.117 0.029 0.000 1.093 13 I CA 0.850 62.160 61.300 0.016 0.000 1.380 13 I CB -0.153 37.882 38.000 0.057 0.000 1.067 13 I HN 0.316 nan 8.210 nan 0.000 0.413 14 W N 2.284 123.558 121.300 -0.043 0.000 2.298 14 W HA -0.280 4.380 4.660 -0.000 0.000 0.328 14 W C 2.574 179.062 176.519 -0.051 0.000 1.259 14 W CA 1.735 59.057 57.345 -0.039 0.000 1.251 14 W CB -0.260 29.183 29.460 -0.028 0.000 1.161 14 W HN -0.033 nan 8.180 nan 0.000 0.466 15 R N 0.103 120.707 120.500 0.175 0.000 2.328 15 R HA 0.068 4.408 4.340 0.000 0.000 0.207 15 R C 1.981 178.197 176.300 -0.140 0.000 1.056 15 R CA 1.076 57.176 56.100 0.000 0.000 1.016 15 R CB -0.774 29.610 30.300 0.140 0.000 0.872 15 R HN 0.542 nan 8.270 nan 0.000 0.471 16 G N 0.717 109.418 108.800 -0.165 0.000 2.900 16 G HA2 -0.371 3.589 3.960 0.000 0.000 0.223 16 G HA3 -0.371 3.589 3.960 0.000 0.000 0.223 16 G C 0.583 175.251 174.900 -0.387 0.000 1.293 16 G CA 0.514 45.459 45.100 -0.258 0.000 0.792 16 G HN 0.393 nan 8.290 nan 0.000 0.527 17 T N 1.186 115.591 114.554 -0.248 0.000 2.769 17 T HA 0.334 4.684 4.350 0.000 0.000 0.353 17 T C 0.136 174.669 174.700 -0.279 0.000 1.081 17 T CA 1.109 63.080 62.100 -0.216 0.000 1.118 17 T CB 0.442 69.284 68.868 -0.044 0.000 1.042 17 T HN 0.493 nan 8.240 nan 0.000 0.541 18 Y N -1.018 119.303 120.300 0.036 0.000 2.633 18 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 18 Y C 0.918 176.840 175.900 0.037 0.000 1.045 18 Y CA -0.635 57.487 58.100 0.038 0.000 1.098 18 Y CB 2.414 40.887 38.460 0.022 0.000 1.296 18 Y HN 0.928 nan 8.280 nan 0.000 0.494 19 G N 0.355 109.286 108.800 0.219 0.000 2.947 19 G HA2 0.068 4.028 3.960 0.000 0.000 0.115 19 G HA3 0.068 4.028 3.960 0.000 0.000 0.115 19 G C -0.086 174.831 174.900 0.028 0.000 1.214 19 G CA -0.292 44.872 45.100 0.106 0.000 1.324 19 G HN 0.486 nan 8.290 nan 0.000 0.645 20 K N -0.797 119.566 120.400 -0.061 0.000 2.063 20 K HA 0.192 4.512 4.320 0.000 0.000 0.204 20 K C 2.158 178.612 176.600 -0.244 0.000 1.039 20 K CA 0.564 56.719 56.287 -0.221 0.000 0.957 20 K CB -0.203 32.046 32.500 -0.420 0.000 0.764 20 K HN 0.402 nan 8.250 nan 0.000 0.447 21 Y N 0.659 120.990 120.300 0.052 0.000 2.446 21 Y HA -0.112 4.438 4.550 0.000 0.000 0.287 21 Y C 0.864 176.807 175.900 0.071 0.000 1.159 21 Y CA 0.790 58.922 58.100 0.053 0.000 1.297 21 Y CB 0.206 38.694 38.460 0.047 0.000 0.974 21 Y HN 0.008 nan 8.280 nan 0.000 0.557 22 R N 0.805 121.413 120.500 0.180 0.000 2.605 22 R HA 0.226 4.566 4.340 0.000 0.000 0.291 22 R C -3.406 173.012 176.300 0.198 0.000 1.226 22 R CA -1.679 54.544 56.100 0.205 0.000 0.981 22 R CB 1.607 32.067 30.300 0.267 0.000 1.215 22 R HN -0.156 nan 8.270 nan 0.000 0.428 23 P HA 0.334 nan 4.420 nan 0.000 0.296 23 P C -1.046 176.115 177.300 -0.232 0.000 1.310 23 P CA -0.821 62.240 63.100 -0.065 0.000 0.900 23 P CB 1.387 33.053 31.700 -0.058 0.000 1.111 24 R N 2.880 123.089 120.500 -0.484 0.000 3.206 24 R HA 0.148 4.488 4.340 0.000 0.000 0.209 24 R C 0.441 176.585 176.300 -0.261 0.000 1.632 24 R CA -0.209 55.528 56.100 -0.605 0.000 1.234 24 R CB -0.754 29.145 30.300 -0.669 0.000 1.270 24 R HN 0.489 nan 8.270 nan 0.000 0.665 25 K N -0.369 119.934 120.400 -0.161 0.000 1.497 25 K HA -0.318 4.002 4.320 0.000 0.000 0.694 25 K C -0.056 176.498 176.600 -0.077 0.000 1.790 25 K CA 1.727 57.963 56.287 -0.086 0.000 1.194 25 K CB -0.396 32.063 32.500 -0.069 0.000 2.108 25 K HN 0.649 nan 8.250 nan 0.000 0.560 26 K N 0.000 120.369 120.400 -0.052 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000