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 1mct_1_I DATA FIRST_RESID 1 DATA SEQUENCE RIcPRIWMEc TRDSDcMAKc IcVAGHcG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 2 I N 2.296 122.867 120.570 0.001 0.000 2.752 2 I HA -0.222 nan 4.170 nan 0.000 0.286 2 I C -0.986 175.131 176.117 0.001 0.000 1.180 2 I CA 0.982 62.283 61.300 0.002 0.000 1.404 2 I CB 0.028 38.029 38.000 0.002 0.000 1.389 2 I HN 0.150 8.360 8.210 0.000 0.000 0.549 3 c N 8.747 127.349 118.600 0.003 0.000 2.442 3 c HA 0.370 nan 4.570 nan 0.000 0.335 3 c C -2.484 171.610 174.090 0.006 0.000 1.134 3 c CA -3.872 52.459 56.329 0.002 0.000 1.344 3 c CB 1.339 43.850 42.510 0.002 0.000 1.956 3 c HN 0.346 8.579 8.230 0.004 0.000 0.438 4 P HA -0.053 nan 4.420 nan 0.000 0.266 4 P C -0.126 177.185 177.300 0.018 0.000 1.193 4 P CA 0.170 63.277 63.100 0.012 0.000 0.770 4 P CB 0.542 32.248 31.700 0.011 0.000 0.836 5 R N 0.591 121.106 120.500 0.025 0.000 2.752 5 R HA 0.057 nan 4.340 nan 0.000 0.279 5 R C -0.560 175.774 176.300 0.057 0.000 1.212 5 R CA -0.669 55.452 56.100 0.036 0.000 1.169 5 R CB -1.094 29.225 30.300 0.031 0.000 1.286 5 R HN 0.381 8.665 8.270 0.023 0.000 0.564 6 I N 0.505 121.109 120.570 0.057 0.000 2.581 6 I HA -0.066 nan 4.170 nan 0.000 0.288 6 I C -0.603 175.589 176.117 0.125 0.000 1.047 6 I CA -0.680 60.675 61.300 0.091 0.000 1.374 6 I CB 1.372 39.410 38.000 0.063 0.000 1.423 6 I HN -0.708 7.426 8.210 0.038 0.099 0.549 7 W N 8.725 130.016 121.300 -0.014 0.000 2.311 7 W HA 0.070 nan 4.660 nan 0.000 0.310 7 W C -1.603 174.920 176.519 0.008 0.000 1.274 7 W CA -0.367 56.963 57.345 -0.026 0.000 1.215 7 W CB 0.512 29.940 29.460 -0.053 0.000 1.227 7 W HN -0.116 8.257 8.180 0.321 0.000 0.523 8 M N 7.874 127.079 119.600 -0.659 0.000 2.284 8 M HA 0.233 nan 4.480 nan 0.000 0.281 8 M C -2.094 173.817 176.300 -0.648 0.000 1.083 8 M CA 0.093 55.051 55.300 -0.570 0.000 0.965 8 M CB 3.017 35.489 32.600 -0.213 0.000 1.717 8 M HN 0.110 7.966 8.290 -0.723 0.000 0.479 9 E N 3.741 123.552 120.200 -0.649 0.000 2.374 9 E HA 0.318 nan 4.350 nan 0.000 0.260 9 E C -1.063 175.398 176.600 -0.233 0.000 1.101 9 E CA -0.076 56.107 56.400 -0.362 0.000 0.907 9 E CB 1.174 30.713 29.700 -0.267 0.000 1.014 9 E HN 0.191 8.114 8.360 -0.730 0.000 0.427 10 c N -2.560 115.918 118.600 -0.204 0.000 3.311 10 c HA 0.635 nan 4.570 nan 0.000 0.325 10 c C 0.007 174.020 174.090 -0.128 0.000 1.352 10 c CA -1.078 55.168 56.329 -0.138 0.000 1.308 10 c CB 4.044 46.483 42.510 -0.118 0.000 1.619 10 c HN -0.007 7.975 8.230 -0.255 0.096 0.469 11 T N -4.178 110.322 114.554 -0.090 0.000 2.987 11 T HA 0.231 nan 4.350 nan 0.000 0.248 11 T C 0.156 174.820 174.700 -0.061 0.000 0.997 11 T CA -0.013 62.042 62.100 -0.076 0.000 1.013 11 T CB 1.608 70.442 68.868 -0.057 0.000 1.077 11 T HN 0.675 9.268 8.240 -0.077 -0.399 0.483 12 R N 0.991 121.459 120.500 -0.054 0.000 2.892 12 R HA 0.350 nan 4.340 nan 0.000 0.265 12 R C 0.696 176.970 176.300 -0.043 0.000 1.025 12 R CA -1.241 54.833 56.100 -0.043 0.000 0.982 12 R CB 2.591 32.871 30.300 -0.033 0.000 1.185 12 R HN -0.214 8.385 8.270 -0.055 -0.362 0.484 13 D N 3.357 123.736 120.400 -0.035 0.000 2.149 13 D HA -0.267 nan 4.640 nan 0.000 0.198 13 D C 1.393 177.675 176.300 -0.030 0.000 0.990 13 D CA 3.631 57.612 54.000 -0.032 0.000 0.839 13 D CB -0.483 40.303 40.800 -0.024 0.000 0.948 13 D HN 0.597 8.947 8.370 -0.032 0.000 0.460 14 S N -1.500 114.184 115.700 -0.027 0.000 2.442 14 S HA -0.202 nan 4.470 nan 0.000 0.236 14 S C 0.454 175.037 174.600 -0.028 0.000 1.007 14 S CA 2.490 60.676 58.200 -0.024 0.000 0.965 14 S CB -0.599 62.589 63.200 -0.020 0.000 0.773 14 S HN -0.056 8.213 8.310 -0.027 0.025 0.504 15 D N 1.168 121.547 120.400 -0.036 0.000 2.219 15 D HA -0.055 nan 4.640 nan 0.000 0.205 15 D C 0.379 176.653 176.300 -0.044 0.000 0.970 15 D CA 0.936 54.911 54.000 -0.042 0.000 0.851 15 D CB 0.339 41.106 40.800 -0.056 0.000 0.943 15 D HN -0.119 8.078 8.370 -0.039 0.149 0.488 16 c N -1.846 116.728 118.600 -0.043 0.000 2.422 16 c HA 0.095 nan 4.570 nan 0.000 0.364 16 c C -0.412 173.662 174.090 -0.027 0.000 1.251 16 c CA -1.015 55.289 56.329 -0.041 0.000 2.441 16 c CB 1.312 43.797 42.510 -0.041 0.000 2.393 16 c HN -0.534 7.517 8.230 -0.040 0.155 0.606 17 M N 1.920 121.506 119.600 -0.023 0.000 2.288 17 M HA 0.124 nan 4.480 nan 0.000 0.334 17 M C 0.633 176.927 176.300 -0.011 0.000 1.150 17 M CA 0.029 55.321 55.300 -0.014 0.000 1.118 17 M CB 1.380 33.975 32.600 -0.008 0.000 1.501 17 M HN 0.172 8.445 8.290 -0.027 0.000 0.462 18 A N 2.772 125.588 122.820 -0.007 0.000 5.395 18 A HA -0.443 nan 4.320 nan 0.000 0.332 18 A C 0.216 177.795 177.584 -0.007 0.000 1.754 18 A CA 2.409 54.443 52.037 -0.005 0.000 0.716 18 A CB -0.968 18.031 19.000 -0.003 0.000 1.411 18 A HN 0.312 8.458 8.150 -0.007 0.000 0.398 19 K N -1.408 118.989 120.400 -0.005 0.000 2.469 19 K HA 0.206 nan 4.320 nan 0.000 0.201 19 K C -0.606 175.989 176.600 -0.007 0.000 1.028 19 K CA -0.468 55.815 56.287 -0.006 0.000 1.170 19 K CB 0.144 32.642 32.500 -0.004 0.000 0.874 19 K HN -0.190 8.058 8.250 -0.004 0.000 0.507 20 c N -0.711 117.884 118.600 -0.009 0.000 2.676 20 c HA -0.184 nan 4.570 nan 0.000 0.416 20 c C -0.535 173.545 174.090 -0.016 0.000 1.299 20 c CA 1.436 57.758 56.329 -0.012 0.000 2.048 20 c CB -0.258 42.242 42.510 -0.017 0.000 2.713 20 c HN -0.184 7.864 8.230 -0.010 0.176 0.624 21 I N -3.533 117.027 120.570 -0.016 0.000 3.023 21 I HA 0.545 nan 4.170 nan 0.000 0.312 21 I C -1.383 174.717 176.117 -0.027 0.000 1.056 21 I CA -3.223 58.064 61.300 -0.021 0.000 1.033 21 I CB 3.425 41.416 38.000 -0.016 0.000 1.233 21 I HN -0.568 7.634 8.210 -0.013 0.000 0.462 22 c N 2.958 121.537 118.600 -0.036 0.000 2.322 22 c HA 0.373 nan 4.570 nan 0.000 0.343 22 c C -0.059 174.005 174.090 -0.043 0.000 1.190 22 c CA -0.734 55.565 56.329 -0.051 0.000 1.704 22 c CB -1.765 40.707 42.510 -0.063 0.000 2.293 22 c HN 0.057 8.629 8.230 -0.033 -0.362 0.523 23 V N 10.090 129.985 119.914 -0.031 0.000 2.311 23 V HA 0.133 nan 4.120 nan 0.000 0.275 23 V C -0.404 175.673 176.094 -0.029 0.000 1.022 23 V CA -1.290 60.999 62.300 -0.017 0.000 0.830 23 V CB 0.437 32.264 31.823 0.007 0.000 1.012 23 V HN 0.849 9.024 8.190 -0.024 0.000 0.452 24 A N 9.334 132.124 122.820 -0.050 0.000 2.519 24 A HA -0.330 nan 4.320 nan 0.000 0.297 24 A C 0.542 178.010 177.584 -0.193 0.000 1.472 24 A CA 0.591 52.583 52.037 -0.076 0.000 0.739 24 A CB -1.669 17.317 19.000 -0.023 0.000 1.096 24 A HN 0.886 9.010 8.150 -0.044 0.000 0.414 25 G N -4.104 104.557 108.800 -0.233 0.000 2.179 25 G HA2 -0.465 nan 3.960 nan 0.000 0.260 25 G HA3 -0.465 nan 3.960 nan 0.000 0.260 25 G C -0.985 173.530 174.900 -0.643 0.000 0.977 25 G CA 0.155 45.015 45.100 -0.400 0.000 0.641 25 G HN 0.626 8.821 8.290 -0.159 0.000 0.533 26 H N -0.733 118.263 119.070 -0.124 0.000 2.821 26 H HA 0.517 nan 4.556 nan 0.000 0.373 26 H C -1.298 173.937 175.328 -0.156 0.000 1.165 26 H CA -1.893 54.030 56.048 -0.208 0.000 1.154 26 H CB 3.333 32.970 29.762 -0.207 0.000 1.765 26 H HN -0.508 7.474 8.280 -0.206 0.174 0.549 27 c N 0.977 119.545 118.600 -0.053 0.000 2.644 27 c HA 0.346 nan 4.570 nan 0.000 0.417 27 c C -0.174 173.906 174.090 -0.018 0.000 1.304 27 c CA 0.567 56.866 56.329 -0.049 0.000 2.035 27 c CB -1.163 41.303 42.510 -0.074 0.000 2.673 27 c HN 0.347 8.505 8.230 -0.120 0.000 0.602 28 G N 0.000 108.795 108.800 -0.008 0.000 5.446 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 nan 3.960 nan 0.000 0.244 28 G CA 0.000 45.103 45.100 0.005 0.000 0.502 28 G HN 0.000 8.282 8.290 -0.013 0.000 0.925