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 2ajj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGNYVLDLIY SLHKQINRGL KKIVLGWA 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 S HA 0.000 4.484 4.470 0.023 0.000 0.327 1 S C 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 G N 2.705 111.531 108.800 0.042 0.000 2.499 2 G HA2 -0.029 3.953 3.960 0.036 0.000 0.213 2 G HA3 -0.029 3.951 3.960 0.032 0.000 0.213 2 G C -0.421 174.523 174.900 0.074 0.000 1.230 2 G CA 0.015 45.141 45.100 0.043 0.000 0.813 2 G HN 0.316 8.629 8.290 0.038 0.000 0.542 3 N N -3.017 115.740 118.700 0.095 0.000 3.662 3 N HA 0.025 4.925 4.740 0.266 0.000 0.343 3 N C -1.685 173.990 175.510 0.274 0.000 1.583 3 N CA 0.098 53.252 53.050 0.174 0.000 0.710 3 N CB 0.578 39.082 38.487 0.028 0.000 2.746 3 N HN -0.646 7.779 8.380 0.075 0.000 0.577 4 Y N -4.862 115.449 120.300 0.017 0.000 2.473 4 Y HA 0.218 4.780 4.550 0.020 0.000 0.291 4 Y C 0.282 176.204 175.900 0.037 0.000 1.042 4 Y CA 0.241 58.355 58.100 0.023 0.000 0.996 4 Y CB 0.263 38.736 38.460 0.021 0.000 1.385 4 Y HN -0.075 8.055 8.280 -0.250 0.000 0.578 5 V N 1.127 120.494 119.914 -0.911 0.000 2.332 5 V HA -0.422 3.512 4.120 -0.311 0.000 0.248 5 V C 1.190 177.178 176.094 -0.176 0.000 1.055 5 V CA 3.297 65.301 62.300 -0.495 0.000 1.038 5 V CB -0.805 30.665 31.823 -0.587 0.000 0.651 5 V HN -0.596 6.736 8.190 -1.694 -0.158 0.450 6 L N 0.055 121.188 121.223 -0.150 0.000 2.042 6 L HA -0.404 3.914 4.340 -0.036 0.000 0.210 6 L C 1.980 178.858 176.870 0.015 0.000 1.076 6 L CA 3.654 58.465 54.840 -0.048 0.000 0.749 6 L CB -0.599 41.432 42.059 -0.047 0.000 0.893 6 L HN -0.127 7.974 8.230 -0.215 0.000 0.432 7 D N -2.103 118.311 120.400 0.024 0.000 2.178 7 D HA -0.224 4.439 4.640 0.038 0.000 0.201 7 D C 2.843 179.260 176.300 0.195 0.000 0.980 7 D CA 3.359 57.398 54.000 0.065 0.000 0.842 7 D CB -0.197 40.632 40.800 0.048 0.000 0.948 7 D HN -0.670 7.621 8.370 -0.002 0.078 0.472 8 L N 0.124 121.449 121.223 0.171 0.000 2.179 8 L HA -0.222 4.337 4.340 0.364 0.000 0.208 8 L C 1.664 178.631 176.870 0.162 0.000 1.096 8 L CA 2.827 57.803 54.840 0.226 0.000 0.779 8 L CB 0.377 42.512 42.059 0.127 0.000 0.922 8 L HN -0.440 7.716 8.230 0.085 0.125 0.443 9 I N -0.692 119.943 120.570 0.107 0.000 2.399 9 I HA -0.608 3.589 4.170 0.045 0.000 0.254 9 I C 0.684 176.867 176.117 0.110 0.000 1.146 9 I CA 3.703 65.052 61.300 0.082 0.000 1.412 9 I CB -0.558 37.485 38.000 0.071 0.000 1.076 9 I HN 0.402 8.558 8.210 0.079 0.101 0.432 10 Y N -0.692 119.628 120.300 0.034 0.000 2.207 10 Y HA -0.513 4.056 4.550 0.032 0.000 0.287 10 Y C 1.540 177.478 175.900 0.063 0.000 1.156 10 Y CA 2.853 60.976 58.100 0.037 0.000 1.182 10 Y CB -0.847 37.619 38.460 0.011 0.000 0.979 10 Y HN -0.683 7.769 8.280 0.354 0.040 0.521 11 S N -0.417 114.661 115.700 -1.037 0.000 2.436 11 S HA -0.181 3.675 4.470 -1.023 0.000 0.228 11 S C 1.885 176.295 174.600 -0.318 0.000 1.014 11 S CA 2.610 60.286 58.200 -0.874 0.000 0.950 11 S CB -0.210 62.579 63.200 -0.684 0.000 0.784 11 S HN -0.145 7.677 8.310 -0.628 0.112 0.504 12 L N 1.760 122.882 121.223 -0.168 0.000 2.162 12 L HA -0.130 4.157 4.340 -0.089 0.000 0.205 12 L C 1.305 178.145 176.870 -0.050 0.000 1.086 12 L CA 2.114 56.907 54.840 -0.078 0.000 0.778 12 L CB 0.011 42.051 42.059 -0.031 0.000 0.928 12 L HN -0.855 7.141 8.230 -0.146 0.146 0.446 13 H N 0.039 119.058 119.070 -0.084 0.000 2.395 13 H HA -0.315 4.221 4.556 -0.033 0.000 0.299 13 H C 1.648 176.945 175.328 -0.052 0.000 1.070 13 H CA 4.731 60.751 56.048 -0.046 0.000 1.356 13 H CB 0.571 30.325 29.762 -0.013 0.000 1.401 13 H HN 0.764 8.987 8.280 0.095 0.115 0.524 14 K N -0.766 119.663 120.400 0.048 0.000 2.211 14 K HA -0.390 3.971 4.320 0.069 0.000 0.204 14 K C 2.314 178.897 176.600 -0.028 0.000 1.047 14 K CA 3.120 59.413 56.287 0.010 0.000 0.935 14 K CB -1.074 31.389 32.500 -0.061 0.000 0.728 14 K HN -0.294 7.953 8.250 -0.005 0.000 0.452 15 Q N -1.178 118.584 119.800 -0.063 0.000 2.046 15 Q HA -0.262 4.048 4.340 -0.049 0.000 0.200 15 Q C 2.368 178.324 176.000 -0.073 0.000 0.975 15 Q CA 3.027 58.791 55.803 -0.064 0.000 0.836 15 Q CB -0.262 28.432 28.738 -0.073 0.000 0.896 15 Q HN -0.671 7.520 8.270 -0.076 0.033 0.428 16 I N -0.063 120.433 120.570 -0.123 0.000 2.394 16 I HA -0.466 3.640 4.170 -0.108 0.000 0.251 16 I C 1.882 177.945 176.117 -0.090 0.000 1.136 16 I CA 3.397 64.610 61.300 -0.146 0.000 1.425 16 I CB -0.366 37.456 38.000 -0.296 0.000 1.079 16 I HN -0.739 7.378 8.210 -0.155 0.000 0.425 17 N N -0.224 118.446 118.700 -0.051 0.000 2.188 17 N HA -0.361 4.398 4.740 0.032 0.000 0.184 17 N C 2.080 177.598 175.510 0.013 0.000 1.018 17 N CA 4.025 57.090 53.050 0.024 0.000 0.858 17 N CB 0.177 38.720 38.487 0.093 0.000 0.989 17 N HN 0.220 8.471 8.380 -0.061 0.092 0.426 18 R N 0.306 120.806 120.500 -0.000 0.000 2.070 18 R HA -0.287 4.059 4.340 0.010 0.000 0.233 18 R C 2.306 178.606 176.300 0.000 0.000 1.137 18 R CA 3.831 59.932 56.100 0.001 0.000 0.945 18 R CB -0.312 29.983 30.300 -0.008 0.000 0.845 18 R HN -0.038 8.122 8.270 -0.011 0.103 0.430 19 G N -1.798 106.996 108.800 -0.010 0.000 2.402 19 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 19 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.216 19 G C 0.962 175.863 174.900 0.002 0.000 1.162 19 G CA 1.608 46.704 45.100 -0.007 0.000 0.777 19 G HN -0.558 7.720 8.290 -0.021 0.000 0.539 20 L N 1.560 122.782 121.223 -0.002 0.000 2.042 20 L HA -0.277 4.070 4.340 0.011 0.000 0.210 20 L C 1.337 178.222 176.870 0.025 0.000 1.076 20 L CA 2.733 57.580 54.840 0.011 0.000 0.749 20 L CB -0.334 41.730 42.059 0.008 0.000 0.893 20 L HN -0.049 8.173 8.230 -0.014 0.000 0.432 21 K N -1.477 118.938 120.400 0.024 0.000 2.097 21 K HA -0.379 3.960 4.320 0.032 0.000 0.205 21 K C 2.086 178.704 176.600 0.030 0.000 1.050 21 K CA 3.239 59.543 56.287 0.029 0.000 0.938 21 K CB -0.274 32.241 32.500 0.026 0.000 0.718 21 K HN 0.229 8.372 8.250 0.019 0.118 0.442 22 K N -0.399 120.016 120.400 0.026 0.000 2.097 22 K HA -0.243 4.095 4.320 0.029 0.000 0.206 22 K C 2.446 179.074 176.600 0.046 0.000 1.049 22 K CA 2.984 59.290 56.287 0.030 0.000 0.933 22 K CB -0.311 32.202 32.500 0.022 0.000 0.717 22 K HN -0.485 7.699 8.250 0.020 0.078 0.442 23 I N -0.124 120.474 120.570 0.047 0.000 2.179 23 I HA -0.453 3.760 4.170 0.072 0.000 0.242 23 I C 1.946 178.125 176.117 0.104 0.000 1.088 23 I CA 4.123 65.465 61.300 0.069 0.000 1.357 23 I CB 0.078 38.108 38.000 0.051 0.000 1.051 23 I HN -0.216 8.006 8.210 0.035 0.009 0.409 24 V N -0.440 119.523 119.914 0.081 0.000 2.548 24 V HA -0.230 4.129 4.120 0.115 -0.170 0.249 24 V C 2.377 178.507 176.094 0.059 0.000 1.055 24 V CA 3.522 65.871 62.300 0.081 0.000 1.065 24 V CB -0.239 31.616 31.823 0.054 0.000 0.681 24 V HN -0.703 7.524 8.190 0.061 0.000 0.462 25 L N 0.035 121.287 121.223 0.048 0.000 2.093 25 L HA -0.069 4.279 4.340 0.013 0.000 0.208 25 L C 1.485 178.380 176.870 0.041 0.000 1.085 25 L CA 2.123 56.981 54.840 0.030 0.000 0.755 25 L CB -0.023 42.052 42.059 0.027 0.000 0.904 25 L HN 0.139 8.200 8.230 0.048 0.198 0.435 26 G N -2.754 106.094 108.800 0.078 0.000 2.395 26 G HA2 -0.220 3.788 3.960 0.079 0.000 0.214 26 G HA3 -0.220 3.816 3.960 0.126 0.000 0.214 26 G C -1.042 173.967 174.900 0.182 0.000 1.177 26 G CA 0.607 45.775 45.100 0.113 0.000 0.794 26 G HN -0.078 8.161 8.290 0.083 0.101 0.532 27 W N -0.231 121.069 121.300 0.000 0.000 3.022 27 W HA 0.165 4.825 4.660 0.000 0.000 0.335 27 W C -2.628 173.891 176.519 0.001 0.000 1.133 27 W CA -0.050 57.296 57.345 0.000 0.000 1.219 27 W CB 3.093 32.553 29.460 -0.000 0.000 1.409 27 W HN -0.189 8.149 8.180 0.263 0.000 0.507 28 A N 0.000 122.619 122.820 -0.336 0.000 2.254 28 A HA 0.000 4.365 4.320 0.076 0.000 0.244 28 A CA 0.000 51.933 52.037 -0.173 0.000 0.836 28 A CB 0.000 18.875 19.000 -0.208 0.000 0.831 28 A HN 0.000 7.528 8.150 -1.036 0.000 0.486