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 1zuv_2_A DATA FIRST_RESID 1 DATA SEQUENCE VGEcVRGRcP SGMccSQWGY cGKGPKYcGR 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 V HA 0.000 4.178 4.120 0.097 0.000 0.244 1 V C 0.000 176.244 176.094 0.249 0.000 1.182 1 V CA 0.000 62.393 62.300 0.155 0.000 1.235 1 V CB 0.000 31.881 31.823 0.097 0.000 1.184 2 G N 4.098 112.993 108.800 0.157 0.000 2.179 2 G HA2 -0.258 3.771 3.960 0.115 0.000 0.220 2 G HA3 -0.258 3.902 3.960 0.334 0.000 0.220 2 G C -1.154 173.771 174.900 0.041 0.000 0.990 2 G CA -0.298 44.918 45.100 0.193 0.000 0.646 2 G HN 0.195 8.532 8.290 0.077 0.000 0.517 3 E N 0.635 120.670 120.200 -0.275 0.000 2.437 3 E HA 0.019 3.874 4.350 -1.090 -0.159 0.263 3 E C 0.851 177.317 176.600 -0.223 0.000 1.030 3 E CA 0.393 56.461 56.400 -0.553 0.000 0.934 3 E CB 0.202 29.647 29.700 -0.426 0.000 0.943 3 E HN -0.268 7.954 8.360 -0.142 0.052 0.444 4 c N 2.765 121.254 118.600 -0.184 0.000 2.642 4 c HA -0.071 4.477 4.570 -0.038 0.000 0.420 4 c C 1.385 175.436 174.090 -0.064 0.000 1.349 4 c CA 0.682 56.967 56.329 -0.073 0.000 1.821 4 c CB -1.074 41.413 42.510 -0.038 0.000 2.637 4 c HN 0.354 8.321 8.230 -0.259 0.107 0.605 5 V N 8.136 128.028 119.914 -0.037 0.000 1.973 5 V HA -0.069 4.030 4.120 -0.036 0.000 0.255 5 V C -0.304 175.776 176.094 -0.024 0.000 1.605 5 V CA 0.382 62.665 62.300 -0.029 0.000 1.542 5 V CB -2.080 29.732 31.823 -0.018 0.000 1.504 5 V HN 0.997 9.172 8.190 -0.025 0.000 0.505 6 R N 1.309 121.791 120.500 -0.029 0.000 3.722 6 R HA -0.400 3.925 4.340 -0.026 0.000 0.284 6 R C 0.336 176.626 176.300 -0.018 0.000 1.165 6 R CA 1.225 57.312 56.100 -0.023 0.000 0.779 6 R CB -2.757 27.533 30.300 -0.016 0.000 1.179 6 R HN 0.707 8.888 8.270 -0.040 0.065 0.491 7 G N -5.838 102.951 108.800 -0.019 0.000 2.367 7 G HA2 -0.305 3.646 3.960 -0.014 0.000 0.181 7 G HA3 -0.305 3.648 3.960 -0.011 0.000 0.181 7 G C -1.724 173.173 174.900 -0.005 0.000 1.000 7 G CA -0.335 44.757 45.100 -0.013 0.000 0.693 7 G HN 0.270 8.447 8.290 -0.025 0.098 0.480 8 R N -1.356 119.140 120.500 -0.006 0.000 2.700 8 R HA 0.389 4.731 4.340 0.003 0.000 0.253 8 R C -2.398 173.902 176.300 -0.001 0.000 1.091 8 R CA -1.453 54.646 56.100 -0.002 0.000 1.104 8 R CB 2.110 32.408 30.300 -0.004 0.000 1.202 8 R HN -0.813 7.451 8.270 -0.010 0.000 0.532 9 c N -2.238 116.363 118.600 0.001 0.000 3.086 9 c HA 0.567 5.137 4.570 0.000 0.000 0.311 9 c C -1.748 172.340 174.090 -0.004 0.000 1.260 9 c CA -1.998 54.332 56.329 0.001 0.000 1.426 9 c CB 2.123 44.639 42.510 0.010 0.000 1.826 9 c HN 0.662 8.893 8.230 0.001 0.000 0.474 10 P HA 0.195 4.611 4.420 -0.007 0.000 0.277 10 P C -0.753 176.538 177.300 -0.015 0.000 1.271 10 P CA -0.462 62.633 63.100 -0.009 0.000 0.795 10 P CB 0.527 32.222 31.700 -0.008 0.000 1.101 11 S N -1.701 113.991 115.700 -0.014 0.000 3.486 11 S HA -0.454 4.009 4.470 -0.013 0.000 0.371 11 S C 0.445 175.034 174.600 -0.019 0.000 1.001 11 S CA 0.598 58.788 58.200 -0.017 0.000 1.164 11 S CB -1.328 61.860 63.200 -0.020 0.000 0.911 11 S HN 0.516 8.820 8.310 -0.011 0.000 0.472 12 G N -2.788 106.004 108.800 -0.014 0.000 2.296 12 G HA2 -0.509 3.446 3.960 -0.007 0.000 0.282 12 G HA3 -0.509 3.445 3.960 -0.010 0.000 0.282 12 G C 0.121 175.012 174.900 -0.016 0.000 1.014 12 G CA 0.427 45.520 45.100 -0.012 0.000 0.812 12 G HN 0.520 8.782 8.290 -0.011 0.022 0.508 13 M N 0.293 119.878 119.600 -0.026 0.000 2.103 13 M HA -0.167 4.320 4.480 -0.054 -0.040 0.291 13 M C 0.098 176.396 176.300 -0.004 0.000 1.216 13 M CA 2.121 57.398 55.300 -0.040 0.000 1.132 13 M CB 1.093 33.652 32.600 -0.069 0.000 1.396 13 M HN -0.032 8.091 8.290 -0.024 0.152 0.479 14 c N -3.448 115.165 118.600 0.022 0.000 2.507 14 c HA 0.394 4.994 4.570 0.050 0.000 0.319 14 c C -0.599 173.584 174.090 0.154 0.000 1.208 14 c CA -2.187 54.189 56.329 0.078 0.000 1.619 14 c CB 1.616 44.183 42.510 0.095 0.000 2.230 14 c HN 0.781 8.895 8.230 -0.014 0.108 0.492 15 c N 5.771 124.437 118.600 0.110 0.000 2.624 15 c HA 0.099 4.882 4.570 0.166 -0.113 0.397 15 c C 0.136 174.288 174.090 0.103 0.000 1.331 15 c CA -0.827 55.573 56.329 0.119 0.000 1.716 15 c CB -1.633 40.905 42.510 0.047 0.000 2.452 15 c HN 0.806 9.075 8.230 0.065 0.000 0.586 16 S N 8.980 124.765 115.700 0.142 0.000 2.600 16 S HA 0.113 4.437 4.470 -0.245 0.000 0.265 16 S C 1.832 176.313 174.600 -0.198 0.000 1.325 16 S CA 0.114 58.218 58.200 -0.160 0.000 1.002 16 S CB 1.734 64.695 63.200 -0.397 0.000 0.921 16 S HN 0.715 9.098 8.310 0.306 0.111 0.554 17 Q N 1.871 121.411 119.800 -0.434 0.000 2.443 17 Q HA -0.205 4.015 4.340 -0.200 0.000 0.213 17 Q C 0.403 176.286 176.000 -0.196 0.000 0.982 17 Q CA 1.875 57.448 55.803 -0.384 0.000 0.894 17 Q CB -0.967 27.445 28.738 -0.543 0.000 0.947 17 Q HN 0.822 8.731 8.270 -0.601 0.000 0.480 18 W N -1.710 119.607 121.300 0.029 0.000 2.800 18 W HA -0.016 4.692 4.660 0.081 0.000 0.249 18 W C 0.505 177.147 176.519 0.206 0.000 1.294 18 W CA -0.591 56.823 57.345 0.115 0.000 1.402 18 W CB -0.059 29.476 29.460 0.125 0.000 1.126 18 W HN -0.468 7.394 8.180 -0.447 0.050 0.652 19 G N -3.833 105.133 108.800 0.276 0.000 2.136 19 G HA2 -0.420 3.567 3.960 0.044 0.000 0.242 19 G HA3 -0.420 3.580 3.960 0.066 0.000 0.242 19 G C -1.820 173.058 174.900 -0.038 0.000 0.989 19 G CA 0.160 45.323 45.100 0.104 0.000 0.682 19 G HN -0.068 8.139 8.290 0.161 0.179 0.522 20 Y N -1.447 118.978 120.300 0.209 0.000 2.429 20 Y HA 0.526 5.310 4.550 0.170 -0.133 0.342 20 Y C -0.730 175.351 175.900 0.303 0.000 1.004 20 Y CA -1.281 56.962 58.100 0.240 0.000 1.075 20 Y CB 2.802 41.440 38.460 0.297 0.000 1.214 20 Y HN -0.583 7.934 8.280 0.468 0.043 0.455 21 c N 1.185 119.966 118.600 0.301 0.000 2.604 21 c HA 0.419 5.286 4.570 0.205 -0.175 0.396 21 c C 0.327 174.423 174.090 0.009 0.000 1.282 21 c CA -0.125 56.312 56.329 0.181 0.000 2.292 21 c CB -0.635 41.913 42.510 0.063 0.000 2.633 21 c HN 0.491 8.854 8.230 0.222 0.000 0.620 22 G N 1.669 110.239 108.800 -0.383 0.000 2.321 22 G HA2 0.034 3.648 3.960 -0.577 0.000 0.296 22 G HA3 0.034 2.619 3.960 -2.292 0.000 0.296 22 G C -3.799 170.628 174.900 -0.789 0.000 1.287 22 G CA 0.247 44.704 45.100 -1.072 0.000 0.846 22 G HN 0.107 8.314 8.290 -0.139 0.000 0.508 23 K N 0.801 120.801 120.400 -0.666 0.000 2.259 23 K HA 0.544 4.801 4.320 -0.105 0.000 0.249 23 K C 0.585 177.201 176.600 0.026 0.000 0.942 23 K CA -1.934 54.239 56.287 -0.191 0.000 0.816 23 K CB 2.181 34.604 32.500 -0.127 0.000 1.155 23 K HN 0.207 7.996 8.250 -0.769 0.000 0.428 24 G N 5.262 114.123 108.800 0.101 0.000 2.549 24 G HA2 -0.153 3.852 3.960 0.075 0.000 0.404 24 G HA3 -0.153 3.885 3.960 0.130 0.000 0.404 24 G C -2.589 172.401 174.900 0.150 0.000 1.292 24 G CA -0.511 44.664 45.100 0.124 0.000 0.935 24 G HN -0.142 8.186 8.290 0.064 0.000 0.512 25 P HA 0.035 4.476 4.420 0.036 0.000 0.252 25 P C -0.630 176.677 177.300 0.012 0.000 1.265 25 P CA 0.715 63.843 63.100 0.046 0.000 0.775 25 P CB 0.042 31.761 31.700 0.031 0.000 1.128 26 K N -2.814 117.593 120.400 0.012 0.000 2.491 26 K HA 0.161 4.537 4.320 -0.152 -0.147 0.211 26 K C -0.133 176.277 176.600 -0.317 0.000 1.210 26 K CA -0.398 55.798 56.287 -0.151 0.000 1.003 26 K CB 0.497 32.903 32.500 -0.158 0.000 1.009 26 K HN -0.823 7.388 8.250 0.119 0.111 0.577 27 Y N -0.554 119.717 120.300 -0.049 0.000 2.205 27 Y HA -0.158 4.348 4.550 -0.073 0.000 0.292 27 Y C 1.800 177.669 175.900 -0.051 0.000 1.119 27 Y CA 3.892 61.965 58.100 -0.045 0.000 1.117 27 Y CB 0.526 38.989 38.460 0.005 0.000 1.037 27 Y HN -0.425 7.883 8.280 0.221 0.105 0.510 28 c N -3.620 115.060 118.600 0.134 0.000 2.500 28 c HA -0.130 4.468 4.570 0.048 0.000 0.279 28 c C 0.907 175.002 174.090 0.008 0.000 1.288 28 c CA 2.095 58.458 56.329 0.057 0.000 1.710 28 c CB -0.282 42.263 42.510 0.058 0.000 2.052 28 c HN -0.092 8.255 8.230 0.195 0.000 0.488 29 G N -0.097 108.702 108.800 -0.001 0.000 2.346 29 G HA2 -0.103 3.841 3.960 -0.027 0.000 0.275 29 G HA3 -0.103 3.956 3.960 -0.029 -0.117 0.275 29 G C -1.297 173.554 174.900 -0.082 0.000 1.190 29 G CA -0.008 45.072 45.100 -0.034 0.000 1.015 29 G HN -0.530 7.774 8.290 0.024 0.000 0.441 30 R N 0.000 120.451 120.500 -0.082 0.000 2.786 30 R HA 0.000 4.272 4.340 -0.113 0.000 0.208 30 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 30 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 30 R HN 0.000 8.235 8.270 -0.058 0.000 0.535