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 1hof_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSSIVHLCAI SLDRYWSITQ AIEYNLKRTP RR 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 T HA 0.000 4.353 4.350 0.005 0.000 0.228 1 T C 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 S N 0.361 116.063 115.700 0.002 0.000 2.501 2 S HA 0.143 4.615 4.470 0.002 0.000 0.220 2 S C 0.760 175.369 174.600 0.015 0.000 0.997 2 S CA 0.139 58.339 58.200 -0.000 0.000 0.919 2 S CB 0.188 63.377 63.200 -0.019 0.000 0.778 2 S HN -0.052 8.258 8.310 -0.001 0.000 0.523 3 S N 0.031 115.743 115.700 0.020 0.000 2.667 3 S HA 0.012 4.514 4.470 0.052 0.000 0.251 3 S C -0.660 173.967 174.600 0.046 0.000 1.075 3 S CA 0.389 58.611 58.200 0.038 0.000 1.130 3 S CB -0.513 62.702 63.200 0.025 0.000 0.795 3 S HN 0.261 8.545 8.310 0.013 0.034 0.462 4 I N -1.774 118.825 120.570 0.049 0.000 3.685 4 I HA -0.059 4.133 4.170 0.037 0.000 0.258 4 I C 0.768 176.915 176.117 0.049 0.000 1.135 4 I CA 1.351 62.675 61.300 0.040 0.000 1.436 4 I CB 0.742 38.756 38.000 0.024 0.000 1.670 4 I HN -0.603 7.534 8.210 0.049 0.103 0.424 5 V N 1.484 121.426 119.914 0.047 0.000 2.233 5 V HA -0.613 3.522 4.120 0.024 0.000 0.252 5 V C 1.714 177.855 176.094 0.078 0.000 1.063 5 V CA 4.108 66.436 62.300 0.046 0.000 1.032 5 V CB -0.902 30.943 31.823 0.036 0.000 0.645 5 V HN -0.106 8.106 8.190 0.037 0.000 0.446 6 H N -0.717 118.345 119.070 -0.013 0.000 2.325 6 H HA -0.368 4.177 4.556 -0.017 0.000 0.293 6 H C 2.493 177.816 175.328 -0.009 0.000 1.106 6 H CA 3.312 59.352 56.048 -0.013 0.000 1.247 6 H CB -0.116 29.640 29.762 -0.010 0.000 1.359 6 H HN -0.414 7.978 8.280 0.186 0.000 0.488 7 L N -1.690 119.539 121.223 0.011 0.000 1.994 7 L HA -0.294 3.981 4.340 -0.110 0.000 0.208 7 L C 1.639 178.486 176.870 -0.038 0.000 1.071 7 L CA 3.142 57.956 54.840 -0.044 0.000 0.745 7 L CB -0.206 41.854 42.059 0.002 0.000 0.892 7 L HN -0.335 7.864 8.230 0.085 0.081 0.431 8 C N -0.787 118.510 119.300 -0.006 0.000 2.403 8 C HA -0.340 4.129 4.460 0.015 0.000 0.282 8 C C 1.550 176.528 174.990 -0.020 0.000 1.297 8 C CA 2.292 61.311 59.018 0.001 0.000 1.785 8 C CB -1.537 26.206 27.740 0.006 0.000 1.963 8 C HN 0.417 8.490 8.230 0.012 0.164 0.507 9 A N -1.192 121.601 122.820 -0.045 0.000 1.933 9 A HA -0.181 4.100 4.320 -0.065 0.000 0.218 9 A C 2.017 179.551 177.584 -0.084 0.000 1.175 9 A CA 2.779 54.774 52.037 -0.070 0.000 0.628 9 A CB -0.317 18.640 19.000 -0.073 0.000 0.814 9 A HN 0.352 8.239 8.150 -0.040 0.239 0.444 10 I N -2.900 117.610 120.570 -0.100 0.000 2.188 10 I HA -0.148 3.968 4.170 -0.091 0.000 0.237 10 I C 1.492 177.583 176.117 -0.044 0.000 1.073 10 I CA 0.776 62.023 61.300 -0.088 0.000 1.359 10 I CB -0.582 37.351 38.000 -0.111 0.000 1.083 10 I HN 0.218 8.224 8.210 -0.115 0.134 0.412 11 S N 0.300 115.995 115.700 -0.008 0.000 4.085 11 S HA -0.067 4.421 4.470 0.031 0.000 0.189 11 S C -0.336 174.340 174.600 0.127 0.000 1.392 11 S CA 0.981 59.217 58.200 0.060 0.000 0.972 11 S CB -1.844 61.408 63.200 0.087 0.000 1.482 11 S HN -0.034 8.266 8.310 -0.017 0.000 0.446 12 L N 1.796 123.071 121.223 0.087 0.000 1.654 12 L HA 0.202 4.731 4.340 0.316 0.000 0.132 12 L C -0.323 176.616 176.870 0.116 0.000 1.375 12 L CA 2.492 57.421 54.840 0.149 0.000 1.120 12 L CB 1.102 43.189 42.059 0.047 0.000 2.321 12 L HN 0.310 8.487 8.230 0.006 0.057 0.472 13 D N 0.979 121.396 120.400 0.029 0.000 2.157 13 D HA -0.470 4.255 4.640 0.142 0.000 0.191 13 D C 1.790 178.126 176.300 0.059 0.000 1.004 13 D CA 3.858 57.903 54.000 0.076 0.000 0.854 13 D CB 0.087 40.899 40.800 0.020 0.000 0.936 13 D HN -0.459 7.903 8.370 -0.014 0.000 0.446 14 R N -1.468 118.946 120.500 -0.144 0.000 2.140 14 R HA -0.389 3.821 4.340 -0.215 0.000 0.250 14 R C 2.192 178.283 176.300 -0.349 0.000 1.150 14 R CA 2.898 58.775 56.100 -0.371 0.000 0.966 14 R CB 0.139 29.986 30.300 -0.755 0.000 0.869 14 R HN -0.383 7.799 8.270 -0.157 -0.007 0.445 15 Y N -4.992 115.381 120.300 0.121 0.000 2.839 15 Y HA 0.118 4.726 4.550 0.097 0.000 0.361 15 Y C -1.005 175.040 175.900 0.243 0.000 1.008 15 Y CA -1.333 56.846 58.100 0.132 0.000 1.534 15 Y CB -1.882 36.638 38.460 0.101 0.000 1.395 15 Y HN 0.069 8.178 8.280 -0.078 0.123 0.534 16 W N 1.335 122.678 121.300 0.071 0.000 4.019 16 W HA -0.037 4.663 4.660 0.067 0.000 0.212 16 W C 0.147 176.683 176.519 0.028 0.000 0.900 16 W CA -0.033 57.341 57.345 0.048 0.000 2.352 16 W CB 1.690 31.163 29.460 0.022 0.000 1.066 16 W HN 0.355 8.581 8.180 0.262 0.111 0.765 17 S N 0.881 116.509 115.700 -0.120 0.000 2.368 17 S HA -0.471 3.709 4.470 -0.483 0.000 0.226 17 S C 1.913 176.391 174.600 -0.204 0.000 1.044 17 S CA 4.421 62.465 58.200 -0.259 0.000 1.062 17 S CB -0.234 62.906 63.200 -0.100 0.000 0.931 17 S HN -0.411 7.974 8.310 0.125 0.000 0.440 18 I N -1.573 118.956 120.570 -0.068 0.000 2.069 18 I HA -0.430 3.734 4.170 -0.010 0.000 0.237 18 I C 1.192 177.284 176.117 -0.043 0.000 1.053 18 I CA 3.650 64.941 61.300 -0.014 0.000 1.311 18 I CB 0.045 38.080 38.000 0.059 0.000 1.030 18 I HN -0.023 8.178 8.210 -0.016 0.000 0.398 19 T N -2.882 111.656 114.554 -0.027 0.000 2.594 19 T HA -0.445 3.910 4.350 0.008 0.000 0.266 19 T C 1.996 176.609 174.700 -0.144 0.000 1.070 19 T CA 3.492 65.567 62.100 -0.042 0.000 1.166 19 T CB -0.088 68.796 68.868 0.027 0.000 0.862 19 T HN -0.511 7.752 8.240 0.037 0.000 0.436 20 Q N 1.009 120.610 119.800 -0.331 0.000 2.029 20 Q HA -0.302 3.845 4.340 -0.320 0.000 0.209 20 Q C 1.822 177.708 176.000 -0.190 0.000 0.999 20 Q CA 2.734 58.325 55.803 -0.354 0.000 0.857 20 Q CB 0.292 28.699 28.738 -0.553 0.000 0.926 20 Q HN -0.203 7.774 8.270 -0.488 0.000 0.415 21 A N -1.426 121.296 122.820 -0.164 0.000 3.249 21 A HA 0.222 4.506 4.320 -0.059 0.000 0.297 21 A C -0.784 176.814 177.584 0.023 0.000 1.302 21 A CA -0.712 51.277 52.037 -0.079 0.000 1.074 21 A CB -1.408 17.498 19.000 -0.157 0.000 1.132 21 A HN -0.073 7.957 8.150 -0.200 0.000 0.575 22 I N 1.198 121.777 120.570 0.014 0.000 2.400 22 I HA -0.328 3.897 4.170 0.064 -0.016 0.248 22 I C 0.949 177.105 176.117 0.065 0.000 1.109 22 I CA 2.096 63.423 61.300 0.045 0.000 1.425 22 I CB 0.804 38.817 38.000 0.021 0.000 1.094 22 I HN -0.579 7.573 8.210 -0.019 0.047 0.425 23 E N -0.070 120.161 120.200 0.051 0.000 2.267 23 E HA -0.378 3.987 4.350 0.024 0.000 0.197 23 E C 1.592 178.236 176.600 0.073 0.000 0.998 23 E CA 2.709 59.136 56.400 0.045 0.000 0.830 23 E CB -0.850 28.870 29.700 0.032 0.000 0.751 23 E HN 0.132 8.512 8.360 0.032 0.000 0.491 24 Y N -2.605 117.678 120.300 -0.028 0.000 2.256 24 Y HA -0.224 4.312 4.550 -0.023 0.000 0.288 24 Y C 0.049 175.938 175.900 -0.018 0.000 1.155 24 Y CA 1.989 60.074 58.100 -0.025 0.000 1.203 24 Y CB 0.297 38.738 38.460 -0.032 0.000 0.980 24 Y HN -0.133 8.133 8.280 0.218 0.145 0.530 25 N N -1.454 117.203 118.700 -0.071 0.000 2.707 25 N HA 0.132 4.724 4.740 -0.247 0.000 0.249 25 N C -1.900 173.581 175.510 -0.048 0.000 1.299 25 N CA 0.007 52.968 53.050 -0.147 0.000 0.769 25 N CB 0.557 38.974 38.487 -0.117 0.000 1.236 25 N HN -0.135 8.167 8.380 0.072 0.121 0.524 26 L N -0.244 120.950 121.223 -0.049 0.000 3.031 26 L HA 0.298 4.630 4.340 -0.012 0.000 0.167 26 L C -0.371 176.482 176.870 -0.030 0.000 1.203 26 L CA 1.017 55.843 54.840 -0.023 0.000 0.857 26 L CB 1.453 43.507 42.059 -0.009 0.000 1.368 26 L HN -0.082 8.107 8.230 -0.069 0.000 0.534 27 K N 0.542 120.922 120.400 -0.034 0.000 2.687 27 K HA 0.200 4.502 4.320 -0.031 0.000 0.197 27 K C -1.430 175.145 176.600 -0.042 0.000 1.049 27 K CA -0.257 56.010 56.287 -0.032 0.000 1.030 27 K CB -0.063 32.425 32.500 -0.021 0.000 1.261 27 K HN 0.140 8.369 8.250 -0.035 0.000 0.565 28 R N 2.397 122.864 120.500 -0.056 0.000 2.543 28 R HA 0.072 4.375 4.340 -0.062 0.000 0.268 28 R C -0.572 175.701 176.300 -0.046 0.000 1.067 28 R CA -0.784 55.278 56.100 -0.063 0.000 1.142 28 R CB 0.346 30.590 30.300 -0.093 0.000 1.110 28 R HN -0.215 8.019 8.270 -0.059 0.000 0.549 29 T N 0.417 114.946 114.554 -0.042 0.000 3.287 29 T HA -0.198 4.136 4.350 -0.028 0.000 0.428 29 T C -1.845 172.840 174.700 -0.025 0.000 0.770 29 T CA 0.361 62.442 62.100 -0.031 0.000 2.165 29 T CB -0.840 68.009 68.868 -0.031 0.000 1.677 29 T HN 0.251 8.463 8.240 -0.046 0.000 0.633 30 P HA 0.037 4.446 4.420 -0.018 0.000 0.281 30 P C -0.603 176.689 177.300 -0.014 0.000 1.252 30 P CA -0.410 62.679 63.100 -0.017 0.000 0.778 30 P CB 0.533 32.224 31.700 -0.016 0.000 0.895 31 R N 3.128 123.620 120.500 -0.012 0.000 2.265 31 R HA 0.278 4.612 4.340 -0.010 0.000 0.328 31 R C -0.391 175.904 176.300 -0.008 0.000 0.969 31 R CA -0.384 55.710 56.100 -0.010 0.000 0.832 31 R CB 0.712 31.006 30.300 -0.010 0.000 1.139 31 R HN 0.310 8.572 8.270 -0.012 0.000 0.457 32 R N 0.000 120.495 120.500 -0.008 0.000 0.000 32 R HA 0.000 4.336 4.340 -0.006 0.000 0.000 32 R CA 0.000 56.096 56.100 -0.006 0.000 0.000 32 R CB 0.000 30.296 30.300 -0.006 0.000 0.000 32 R HN 0.000 8.265 8.270 -0.008 0.000 0.000