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 2kq0_1_A DATA FIRST_RESID 12 DATA SEQUENCE FLPKGWEVRH APNGRPFFID HNTKTTTWED PRLKI 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 12 F HA 0.000 4.556 4.527 0.049 0.000 0.279 12 F C 0.000 175.831 175.800 0.052 0.000 0.967 12 F CA 0.000 58.031 58.000 0.052 0.000 1.383 12 F CB 0.000 39.018 39.000 0.030 0.000 1.145 13 L N 2.368 123.333 121.223 -0.430 0.000 2.518 13 L HA 0.610 4.569 4.340 -0.635 0.000 0.257 13 L C -2.590 174.059 176.870 -0.369 0.000 0.980 13 L CA -2.377 52.206 54.840 -0.428 0.000 0.837 13 L CB 1.312 43.331 42.059 -0.066 0.000 1.410 13 L HN -0.330 7.740 8.230 -0.268 0.000 0.410 14 P HA -0.168 4.148 4.420 -0.173 0.000 0.263 14 P C -1.063 176.304 177.300 0.112 0.000 1.162 14 P CA -0.238 62.780 63.100 -0.136 0.000 0.758 14 P CB 0.665 32.246 31.700 -0.199 0.000 0.773 15 K N 2.938 123.390 120.400 0.087 0.000 2.430 15 K HA -0.323 4.043 4.320 0.077 0.000 0.280 15 K C 0.819 177.498 176.600 0.132 0.000 1.063 15 K CA 1.454 57.798 56.287 0.095 0.000 1.071 15 K CB -0.407 32.128 32.500 0.059 0.000 0.899 15 K HN 0.176 8.448 8.250 0.037 0.000 0.473 16 G N 3.160 112.016 108.800 0.093 0.000 2.278 16 G HA2 -0.245 3.702 3.960 -0.021 0.000 0.210 16 G HA3 -0.245 3.674 3.960 -0.068 0.000 0.210 16 G C -0.981 173.895 174.900 -0.041 0.000 1.000 16 G CA -0.519 44.576 45.100 -0.008 0.000 0.635 16 G HN -0.009 8.336 8.290 0.091 0.000 0.495 17 W N -0.158 121.147 121.300 0.009 0.000 2.315 17 W HA 0.036 4.855 4.660 0.032 -0.139 0.316 17 W C -0.531 176.014 176.519 0.043 0.000 1.211 17 W CA -0.061 57.300 57.345 0.026 0.000 1.201 17 W CB 0.625 30.091 29.460 0.010 0.000 1.184 17 W HN -0.378 7.965 8.180 0.389 0.070 0.544 18 E N 2.815 123.165 120.200 0.250 0.000 2.204 18 E HA 0.252 4.673 4.350 0.119 0.000 0.276 18 E C -1.658 174.973 176.600 0.050 0.000 0.974 18 E CA -1.786 54.694 56.400 0.133 0.000 0.815 18 E CB 3.659 33.444 29.700 0.142 0.000 1.119 18 E HN 0.616 8.964 8.360 0.209 0.138 0.393 19 V N 5.236 125.143 119.914 -0.011 0.000 2.347 19 V HA 0.187 4.131 4.120 -0.294 0.000 0.280 19 V C -1.427 174.551 176.094 -0.194 0.000 1.021 19 V CA -1.397 60.811 62.300 -0.153 0.000 0.847 19 V CB 1.143 32.922 31.823 -0.074 0.000 0.990 19 V HN 0.417 8.621 8.190 0.024 0.000 0.444 20 R N 8.474 128.743 120.500 -0.385 0.000 2.534 20 R HA 0.357 4.642 4.340 -0.091 0.000 0.301 20 R C -2.000 174.274 176.300 -0.044 0.000 0.961 20 R CA -1.831 54.112 56.100 -0.261 0.000 0.871 20 R CB 3.418 33.435 30.300 -0.472 0.000 1.170 20 R HN -0.293 7.607 8.270 -0.617 0.000 0.446 21 H N 6.371 125.466 119.070 0.041 0.000 2.705 21 H HA 0.093 4.851 4.556 0.135 -0.122 0.291 21 H C -0.770 174.686 175.328 0.212 0.000 1.085 21 H CA -0.008 56.113 56.048 0.122 0.000 1.357 21 H CB 0.547 30.346 29.762 0.062 0.000 1.419 21 H HN 0.440 8.835 8.280 0.192 0.000 0.462 22 A N 7.699 130.573 122.820 0.089 0.000 2.264 22 A HA 0.445 4.852 4.320 0.145 0.000 0.304 22 A C -1.739 175.850 177.584 0.008 0.000 1.100 22 A CA -2.716 49.367 52.037 0.076 0.000 0.839 22 A CB -0.189 18.767 19.000 -0.073 0.000 1.121 22 A HN 0.796 8.931 8.150 -0.024 0.000 0.496 23 P HA -0.110 4.349 4.420 0.065 0.000 0.236 23 P C -0.799 176.501 177.300 0.001 0.000 1.172 23 P CA 1.820 64.939 63.100 0.031 0.000 0.759 23 P CB -0.276 31.438 31.700 0.023 0.000 0.843 24 N N -2.696 115.990 118.700 -0.023 0.000 2.515 24 N HA -0.017 4.689 4.740 -0.057 0.000 0.191 24 N C 0.917 176.395 175.510 -0.053 0.000 1.182 24 N CA -0.281 52.740 53.050 -0.048 0.000 0.879 24 N CB -1.043 37.416 38.487 -0.047 0.000 0.984 24 N HN 0.077 8.340 8.380 -0.020 0.105 0.453 25 G N -1.546 107.232 108.800 -0.037 0.000 2.225 25 G HA2 -0.399 3.630 3.960 0.116 0.000 0.267 25 G HA3 -0.399 3.580 3.960 0.032 0.000 0.267 25 G C -1.218 173.629 174.900 -0.089 0.000 1.024 25 G CA 0.826 45.929 45.100 0.005 0.000 0.784 25 G HN -0.352 7.800 8.290 -0.018 0.127 0.507 26 R N -0.980 119.370 120.500 -0.250 0.000 2.574 26 R HA 0.432 4.740 4.340 -0.054 0.000 0.288 26 R C -2.922 173.242 176.300 -0.227 0.000 1.004 26 R CA -3.299 52.733 56.100 -0.112 0.000 0.895 26 R CB 2.290 32.671 30.300 0.134 0.000 1.191 26 R HN -0.803 7.283 8.270 -0.291 0.010 0.444 27 P HA 0.686 5.282 4.420 -0.082 -0.225 0.291 27 P C -1.502 175.662 177.300 -0.227 0.000 1.340 27 P CA -0.938 62.080 63.100 -0.137 0.000 0.799 27 P CB 0.242 31.877 31.700 -0.109 0.000 0.917 28 F N 2.452 122.157 119.950 -0.408 0.000 2.404 28 F HA 0.249 4.564 4.527 -0.462 -0.065 0.339 28 F C -2.044 173.464 175.800 -0.487 0.000 1.105 28 F CA -3.813 53.867 58.000 -0.532 0.000 1.087 28 F CB 0.993 39.503 39.000 -0.817 0.000 1.143 28 F HN 0.028 8.573 8.300 0.408 0.000 0.491 29 F N 1.490 121.370 119.950 -0.117 0.000 2.410 29 F HA 0.510 5.157 4.527 -0.063 -0.158 0.348 29 F C -0.157 175.773 175.800 0.217 0.000 1.106 29 F CA -0.999 56.990 58.000 -0.018 0.000 1.163 29 F CB 1.199 40.126 39.000 -0.121 0.000 1.129 29 F HN 0.449 8.775 8.300 0.045 0.000 0.516 30 I N -2.992 117.791 120.570 0.356 0.000 2.497 30 I HA 0.713 5.123 4.170 0.107 -0.176 0.284 30 I C -1.542 174.409 176.117 -0.275 0.000 1.060 30 I CA -1.784 59.524 61.300 0.013 0.000 1.071 30 I CB 2.266 40.078 38.000 -0.314 0.000 1.216 30 I HN 0.901 9.291 8.210 0.300 0.000 0.442 31 D N 7.438 127.266 120.400 -0.954 0.000 2.277 31 D HA 0.367 4.771 4.640 -0.745 -0.212 0.249 31 D C 0.319 176.239 176.300 -0.632 0.000 1.134 31 D CA -1.732 51.600 54.000 -1.113 0.000 0.863 31 D CB 2.143 41.712 40.800 -2.051 0.000 1.143 31 D HN 0.164 7.807 8.370 -1.211 0.000 0.458 32 H N 5.555 124.401 119.070 -0.374 0.000 2.544 32 H HA -0.001 4.428 4.556 -0.212 0.000 0.269 32 H C 1.321 176.526 175.328 -0.205 0.000 0.970 32 H CA 2.669 58.577 56.048 -0.232 0.000 1.219 32 H CB 0.898 30.565 29.762 -0.158 0.000 1.421 32 H HN -0.248 7.966 8.280 -0.110 0.000 0.555 33 N N -1.147 117.473 118.700 -0.133 0.000 2.405 33 N HA -0.068 4.634 4.740 -0.064 0.000 0.175 33 N C 1.059 176.492 175.510 -0.129 0.000 1.051 33 N CA 2.100 55.085 53.050 -0.107 0.000 0.899 33 N CB 0.305 38.735 38.487 -0.095 0.000 1.000 33 N HN 0.006 8.586 8.380 -0.222 -0.333 0.451 34 T N -0.664 113.769 114.554 -0.201 0.000 3.040 34 T HA 0.038 4.324 4.350 -0.106 0.000 0.266 34 T C -0.899 173.702 174.700 -0.165 0.000 1.005 34 T CA -0.108 61.896 62.100 -0.160 0.000 0.906 34 T CB 1.046 69.821 68.868 -0.155 0.000 1.082 34 T HN -0.725 7.641 8.240 -0.299 -0.306 0.531 35 K N -1.603 118.667 120.400 -0.215 0.000 4.361 35 K HA -0.333 3.921 4.320 -0.241 -0.078 0.294 35 K C -1.349 175.140 176.600 -0.184 0.000 0.970 35 K CA 1.135 57.305 56.287 -0.195 0.000 0.913 35 K CB -2.907 29.524 32.500 -0.115 0.000 1.583 35 K HN -0.135 7.967 8.250 -0.246 0.000 0.438 36 T N -2.003 112.384 114.554 -0.278 0.000 2.894 36 T HA 0.303 4.616 4.350 -0.062 0.000 0.309 36 T C -1.915 172.730 174.700 -0.092 0.000 1.208 36 T CA -1.244 60.765 62.100 -0.151 0.000 1.016 36 T CB 3.292 72.116 68.868 -0.073 0.000 1.192 36 T HN -0.095 7.892 8.240 -0.422 0.000 0.491 37 T N 3.612 118.225 114.554 0.099 0.000 2.900 37 T HA 0.947 5.675 4.350 0.293 -0.202 0.295 37 T C -1.441 173.369 174.700 0.183 0.000 1.044 37 T CA -1.767 60.436 62.100 0.172 0.000 0.995 37 T CB 2.026 70.922 68.868 0.047 0.000 1.072 37 T HN 0.167 8.459 8.240 0.086 0.000 0.473 38 T N 2.784 117.433 114.554 0.158 0.000 2.916 38 T HA 0.369 4.747 4.350 0.047 0.000 0.305 38 T C -0.966 173.751 174.700 0.028 0.000 1.119 38 T CA -1.081 61.062 62.100 0.071 0.000 1.008 38 T CB 2.669 71.545 68.868 0.014 0.000 1.129 38 T HN 0.597 8.965 8.240 0.214 0.000 0.480 39 W N -0.312 121.127 121.300 0.232 0.000 2.683 39 W HA 0.047 4.867 4.660 0.266 0.000 0.267 39 W C 0.161 176.855 176.519 0.292 0.000 1.243 39 W CA 1.201 58.687 57.345 0.235 0.000 1.380 39 W CB 0.671 30.203 29.460 0.121 0.000 1.063 39 W HN 0.457 8.815 8.180 0.297 0.000 0.599 40 E N -0.399 120.012 120.200 0.352 0.000 2.301 40 E HA -0.039 4.436 4.350 0.209 0.000 0.275 40 E C -1.261 175.229 176.600 -0.183 0.000 1.030 40 E CA -1.130 55.353 56.400 0.138 0.000 0.852 40 E CB 0.070 29.802 29.700 0.054 0.000 1.060 40 E HN -0.464 8.082 8.360 0.310 0.000 0.401 41 D N 3.206 123.327 120.400 -0.466 0.000 2.520 41 D HA -0.068 3.175 4.640 -2.328 0.000 0.243 41 D C 0.372 176.203 176.300 -0.782 0.000 1.160 41 D CA -1.135 52.190 54.000 -1.125 0.000 0.877 41 D CB 0.852 41.193 40.800 -0.764 0.000 1.150 41 D HN 0.221 8.471 8.370 -0.200 0.000 0.494 42 P HA -0.111 4.043 4.420 -0.607 -0.098 0.226 42 P C 0.114 177.101 177.300 -0.522 0.000 1.146 42 P CA 1.360 63.967 63.100 -0.821 0.000 0.773 42 P CB 0.150 30.963 31.700 -1.478 0.000 0.772 43 R N -2.970 117.237 120.500 -0.488 0.000 2.115 43 R HA -0.210 3.974 4.340 -0.260 0.000 0.230 43 R C 1.959 178.136 176.300 -0.204 0.000 1.111 43 R CA 2.184 58.104 56.100 -0.300 0.000 0.976 43 R CB -0.222 29.916 30.300 -0.270 0.000 0.870 43 R HN -0.228 7.951 8.270 -0.611 -0.276 0.445 44 L N -3.658 117.435 121.223 -0.217 0.000 2.270 44 L HA -0.080 4.199 4.340 -0.102 0.000 0.210 44 L C 0.715 177.516 176.870 -0.116 0.000 1.104 44 L CA 1.264 56.022 54.840 -0.137 0.000 0.804 44 L CB -0.016 41.972 42.059 -0.118 0.000 0.937 44 L HN -0.162 7.762 8.230 -0.294 0.129 0.450 45 K N -1.757 118.551 120.400 -0.154 0.000 2.575 45 K HA 0.182 4.461 4.320 -0.069 0.000 0.236 45 K C -1.770 174.766 176.600 -0.106 0.000 0.976 45 K CA -1.026 55.199 56.287 -0.104 0.000 0.985 45 K CB 0.636 33.087 32.500 -0.082 0.000 1.198 45 K HN -0.758 7.225 8.250 -0.227 0.131 0.464 46 I N 0.000 120.531 120.570 -0.065 0.000 0.000 46 I HA 0.000 4.151 4.170 -0.032 0.000 0.000 46 I CA 0.000 61.281 61.300 -0.032 0.000 0.000 46 I CB 0.000 37.980 38.000 -0.034 0.000 0.000 46 I HN 0.000 8.177 8.210 -0.056 0.000 0.000