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 1x5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcGILHDNcV YVPAQNPccR GLQcRYGKcL VQV 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 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 c N -0.033 118.548 118.600 -0.031 0.000 2.527 2 c HA 0.463 5.224 4.570 -0.033 -0.211 0.396 2 c C 1.487 175.549 174.090 -0.047 0.000 1.289 2 c CA -2.319 53.989 56.329 -0.036 0.000 2.047 2 c CB -0.256 42.234 42.510 -0.033 0.000 2.568 2 c HN -0.180 8.032 8.230 -0.029 0.000 0.573 3 G N 3.820 112.592 108.800 -0.047 0.000 2.225 3 G HA2 -0.067 3.996 3.960 -0.059 0.000 0.245 3 G HA3 -0.067 3.863 3.960 -0.049 0.000 0.245 3 G C -1.249 173.607 174.900 -0.074 0.000 1.249 3 G CA -0.099 44.967 45.100 -0.056 0.000 0.919 3 G HN 0.560 8.697 8.290 -0.041 0.128 0.486 4 I N 0.789 121.289 120.570 -0.115 0.000 3.217 4 I HA 0.241 4.344 4.170 -0.111 0.000 0.308 4 I C 0.497 176.513 176.117 -0.168 0.000 1.091 4 I CA -2.471 58.733 61.300 -0.160 0.000 1.013 4 I CB 3.086 40.934 38.000 -0.252 0.000 1.250 4 I HN -0.282 7.855 8.210 -0.122 0.000 0.496 5 L N -1.912 119.216 121.223 -0.159 0.000 2.447 5 L HA -0.214 4.210 4.340 -0.021 -0.096 0.225 5 L C -0.596 176.288 176.870 0.022 0.000 1.148 5 L CA 2.459 57.270 54.840 -0.048 0.000 0.808 5 L CB -0.459 41.609 42.059 0.014 0.000 0.928 5 L HN 0.372 8.509 8.230 -0.154 0.000 0.448 6 H N -9.903 109.171 119.070 0.006 0.000 3.074 6 H HA 0.220 4.781 4.556 0.009 0.000 0.227 6 H C -2.094 173.239 175.328 0.008 0.000 1.365 6 H CA -2.596 53.456 56.048 0.007 0.000 1.078 6 H CB -0.069 29.698 29.762 0.007 0.000 2.347 6 H HN -0.561 7.362 8.280 -0.511 0.050 0.567 7 D N 1.409 121.775 120.400 -0.056 0.000 2.303 7 D HA 0.189 4.838 4.640 0.015 0.000 0.236 7 D C -0.987 175.319 176.300 0.010 0.000 1.068 7 D CA -1.701 52.282 54.000 -0.029 0.000 0.830 7 D CB 2.646 43.397 40.800 -0.081 0.000 1.109 7 D HN 0.094 8.339 8.370 -0.076 0.079 0.496 8 N N 4.162 122.883 118.700 0.034 0.000 2.359 8 N HA -0.201 4.787 4.740 0.046 -0.221 0.261 8 N C -0.853 174.672 175.510 0.024 0.000 1.267 8 N CA 0.915 53.988 53.050 0.038 0.000 0.864 8 N CB -0.275 38.238 38.487 0.043 0.000 1.063 8 N HN 0.236 8.643 8.380 0.045 0.000 0.474 9 c N 2.384 121.001 118.600 0.029 0.000 3.306 9 c HA 0.223 4.801 4.570 0.013 0.000 0.335 9 c C -2.496 171.607 174.090 0.021 0.000 1.382 9 c CA -1.177 55.159 56.329 0.013 0.000 1.254 9 c CB 2.799 45.302 42.510 -0.012 0.000 1.555 9 c HN 0.234 8.418 8.230 0.041 0.071 0.463 10 V N -1.745 118.163 119.914 -0.010 0.000 2.864 10 V HA 0.313 4.405 4.120 -0.046 0.000 0.314 10 V C -1.984 173.978 176.094 -0.220 0.000 1.073 10 V CA -2.286 59.980 62.300 -0.057 0.000 0.956 10 V CB 2.859 34.736 31.823 0.089 0.000 1.023 10 V HN 0.140 8.320 8.190 -0.016 0.000 0.435 11 Y N 5.395 125.230 120.300 -0.775 0.000 2.518 11 Y HA -0.100 4.364 4.550 -0.396 -0.151 0.337 11 Y C -0.538 175.158 175.900 -0.340 0.000 1.261 11 Y CA 0.320 58.034 58.100 -0.643 0.000 1.856 11 Y CB -1.749 36.121 38.460 -0.984 0.000 1.798 11 Y HN 0.115 7.646 8.280 -1.249 0.000 0.440 12 V N 1.110 120.784 119.914 -0.400 0.000 2.313 12 V HA 0.563 4.466 4.120 -0.361 0.000 0.262 12 V C -2.044 173.859 176.094 -0.319 0.000 1.011 12 V CA -3.826 58.281 62.300 -0.322 0.000 0.858 12 V CB -0.226 31.510 31.823 -0.145 0.000 1.104 12 V HN 0.376 8.342 8.190 -0.301 0.043 0.456 13 P HA -0.169 4.100 4.420 -0.252 0.000 0.219 13 P C 1.230 178.418 177.300 -0.187 0.000 1.150 13 P CA 2.080 64.992 63.100 -0.314 0.000 0.814 13 P CB -0.065 31.410 31.700 -0.375 0.000 0.787 14 A N -2.326 120.388 122.820 -0.177 0.000 1.986 14 A HA -0.198 4.066 4.320 -0.093 0.000 0.220 14 A C 0.929 178.463 177.584 -0.084 0.000 1.171 14 A CA 2.191 54.163 52.037 -0.108 0.000 0.640 14 A CB -0.575 18.371 19.000 -0.090 0.000 0.811 14 A HN 0.065 8.056 8.150 -0.225 0.024 0.451 15 Q N -2.544 117.200 119.800 -0.093 0.000 2.719 15 Q HA 0.076 4.381 4.340 -0.058 0.000 0.376 15 Q C -1.164 174.791 176.000 -0.076 0.000 0.856 15 Q CA -1.354 54.408 55.803 -0.069 0.000 1.038 15 Q CB 0.273 28.979 28.738 -0.053 0.000 1.418 15 Q HN -0.603 7.588 8.270 -0.117 0.009 0.395 16 N N 2.999 121.647 118.700 -0.086 0.000 2.414 16 N HA -0.090 4.672 4.740 -0.100 -0.082 0.268 16 N C -0.434 175.041 175.510 -0.059 0.000 1.286 16 N CA 0.307 53.307 53.050 -0.083 0.000 0.896 16 N CB 0.867 39.306 38.487 -0.080 0.000 1.093 16 N HN -0.255 8.022 8.380 -0.088 0.050 0.480 17 P HA 0.194 4.591 4.420 -0.038 0.000 0.255 17 P C -0.567 176.709 177.300 -0.040 0.000 1.248 17 P CA -0.062 63.013 63.100 -0.042 0.000 0.807 17 P CB 0.467 32.144 31.700 -0.038 0.000 1.150 18 c N -0.367 118.206 118.600 -0.044 0.000 2.403 18 c HA 0.216 4.935 4.570 -0.044 -0.175 0.361 18 c C 0.409 174.476 174.090 -0.037 0.000 1.274 18 c CA -0.214 56.090 56.329 -0.042 0.000 2.433 18 c CB 1.353 43.838 42.510 -0.042 0.000 2.323 18 c HN -0.498 7.807 8.230 -0.049 -0.104 0.614 19 c N 2.612 121.190 118.600 -0.037 0.000 2.632 19 c HA -0.003 4.550 4.570 -0.029 0.000 0.415 19 c C 0.399 174.473 174.090 -0.026 0.000 1.332 19 c CA -0.150 56.160 56.329 -0.031 0.000 1.874 19 c CB -0.361 42.129 42.510 -0.032 0.000 2.596 19 c HN 0.426 8.630 8.230 -0.042 0.000 0.590 20 R N 5.784 126.270 120.500 -0.023 0.000 2.561 20 R HA -0.248 4.078 4.340 -0.022 0.000 0.347 20 R C 0.772 177.062 176.300 -0.016 0.000 0.916 20 R CA 1.564 57.653 56.100 -0.020 0.000 1.063 20 R CB -0.907 29.382 30.300 -0.018 0.000 0.916 20 R HN 0.538 8.795 8.270 -0.023 0.000 0.410 21 G N 3.999 112.791 108.800 -0.014 0.000 2.551 21 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.186 21 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.186 21 G C -2.140 172.756 174.900 -0.008 0.000 1.002 21 G CA -0.344 44.751 45.100 -0.009 0.000 0.723 21 G HN 0.253 8.533 8.290 -0.016 0.000 0.481 22 L N -0.290 120.925 121.223 -0.013 0.000 2.334 22 L HA 0.569 5.020 4.340 -0.005 -0.114 0.273 22 L C -1.939 174.924 176.870 -0.011 0.000 1.013 22 L CA -1.358 53.474 54.840 -0.012 0.000 0.816 22 L CB 2.415 44.460 42.059 -0.024 0.000 1.278 22 L HN 0.141 8.197 8.230 -0.018 0.162 0.431 23 Q N 0.790 120.591 119.800 0.001 0.000 2.285 23 Q HA 0.291 4.625 4.340 -0.011 0.000 0.269 23 Q C -1.679 174.337 176.000 0.026 0.000 1.030 23 Q CA -1.586 54.224 55.803 0.013 0.000 0.788 23 Q CB 4.003 32.768 28.738 0.046 0.000 1.266 23 Q HN 0.996 9.160 8.270 0.006 0.110 0.438 24 c N 6.183 124.787 118.600 0.006 0.000 2.648 24 c HA -0.124 4.444 4.570 -0.003 0.000 0.415 24 c C -0.228 173.900 174.090 0.063 0.000 1.366 24 c CA 1.276 57.605 56.329 0.001 0.000 1.756 24 c CB -1.523 40.950 42.510 -0.061 0.000 2.549 24 c HN 0.785 8.997 8.230 -0.029 0.000 0.597 25 R N 5.246 125.759 120.500 0.021 0.000 2.604 25 R HA 0.254 4.568 4.340 -0.044 0.000 0.287 25 R C -1.539 174.757 176.300 -0.006 0.000 0.970 25 R CA -2.634 53.462 56.100 -0.007 0.000 0.946 25 R CB 3.092 33.401 30.300 0.016 0.000 1.127 25 R HN 0.815 8.986 8.270 0.018 0.110 0.473 26 Y N 4.013 124.355 120.300 0.069 0.000 2.781 26 Y HA -0.385 4.211 4.550 0.077 0.000 0.365 26 Y C 0.600 176.522 175.900 0.036 0.000 1.291 26 Y CA 1.872 60.006 58.100 0.056 0.000 1.772 26 Y CB -2.213 36.268 38.460 0.035 0.000 1.361 26 Y HN 0.540 8.790 8.280 -0.049 0.000 0.484 27 G N 3.798 112.696 108.800 0.163 0.000 3.638 27 G HA2 -0.196 3.827 3.960 0.106 0.000 0.196 27 G HA3 -0.196 3.823 3.960 0.098 0.000 0.196 27 G C -2.154 172.789 174.900 0.072 0.000 1.315 27 G CA 0.315 45.479 45.100 0.107 0.000 0.944 27 G HN 0.878 9.151 8.290 0.139 0.101 0.434 28 K N -1.221 119.215 120.400 0.059 0.000 2.568 28 K HA 0.435 5.017 4.320 0.039 -0.238 0.273 28 K C -2.163 174.454 176.600 0.028 0.000 0.951 28 K CA -1.766 54.548 56.287 0.044 0.000 0.854 28 K CB 3.313 35.849 32.500 0.059 0.000 1.424 28 K HN -0.225 7.973 8.250 0.062 0.089 0.427 29 c N 3.215 121.823 118.600 0.012 0.000 2.540 29 c HA 0.044 4.726 4.570 0.001 -0.111 0.377 29 c C -0.680 173.414 174.090 0.006 0.000 1.274 29 c CA -0.076 56.252 56.329 -0.002 0.000 1.718 29 c CB -1.799 40.696 42.510 -0.025 0.000 2.391 29 c HN 0.686 8.803 8.230 0.010 0.118 0.565 30 L N 8.345 129.577 121.223 0.015 0.000 2.349 30 L HA 0.160 4.516 4.340 0.027 0.000 0.275 30 L C -0.348 176.530 176.870 0.012 0.000 1.115 30 L CA -0.560 54.292 54.840 0.020 0.000 0.820 30 L CB 1.395 43.468 42.059 0.023 0.000 1.135 30 L HN 0.890 9.045 8.230 0.018 0.086 0.445 31 V N 3.812 123.735 119.914 0.015 0.000 2.397 31 V HA -0.101 4.020 4.120 0.002 0.000 0.262 31 V C -1.056 175.045 176.094 0.012 0.000 1.047 31 V CA 0.069 62.375 62.300 0.010 0.000 1.003 31 V CB 0.565 32.397 31.823 0.015 0.000 1.037 31 V HN 0.506 8.710 8.190 0.023 0.000 0.480 32 Q N 10.024 129.830 119.800 0.009 0.000 3.107 32 Q HA -0.070 4.278 4.340 0.013 0.000 0.268 32 Q C -1.247 174.759 176.000 0.009 0.000 1.382 32 Q CA 0.212 56.022 55.803 0.011 0.000 0.927 32 Q CB -1.566 27.180 28.738 0.012 0.000 1.755 32 Q HN 0.057 8.330 8.270 0.005 0.000 0.545 33 V N 0.000 119.920 119.914 0.010 0.000 2.409 33 V HA 0.000 4.124 4.120 0.007 0.000 0.244 33 V CA 0.000 62.305 62.300 0.009 0.000 1.235 33 V CB 0.000 31.828 31.823 0.009 0.000 1.184 33 V HN 0.000 8.128 8.190 0.011 0.069 0.556