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 2z3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVPINVScTG SKDcYAPcRK QTGcPNAKcI NKScKcYGc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.053 3.960 0.155 0.000 0.244 1 G C 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.222 45.100 0.203 0.000 0.502 2 V N 0.804 120.708 119.914 -0.018 0.000 2.567 2 V HA 0.378 4.438 4.120 -0.099 0.000 0.289 2 V C -0.726 175.298 176.094 -0.116 0.000 1.049 2 V CA -4.119 58.077 62.300 -0.174 0.000 0.969 2 V CB 0.703 32.261 31.823 -0.442 0.000 0.995 2 V HN -0.114 8.105 8.190 0.048 0.000 0.471 3 P HA 0.205 4.607 4.420 -0.030 0.000 0.243 3 P C -1.647 175.618 177.300 -0.059 0.000 1.668 3 P CA -0.304 62.766 63.100 -0.049 0.000 0.898 3 P CB -1.313 30.367 31.700 -0.034 0.000 1.637 4 I N 3.240 123.755 120.570 -0.091 0.000 2.517 4 I HA 0.013 4.149 4.170 -0.056 0.000 0.289 4 I C -1.802 174.281 176.117 -0.056 0.000 1.149 4 I CA -2.105 59.149 61.300 -0.077 0.000 1.189 4 I CB -2.510 35.429 38.000 -0.102 0.000 1.641 4 I HN -0.656 7.361 8.210 -0.132 0.114 0.560 5 N N 4.442 123.123 118.700 -0.033 0.000 2.419 5 N HA 0.421 5.377 4.740 -0.008 -0.221 0.264 5 N C -0.500 174.998 175.510 -0.020 0.000 1.031 5 N CA -0.699 52.342 53.050 -0.016 0.000 0.951 5 N CB 0.939 39.423 38.487 -0.004 0.000 1.101 5 N HN -0.413 7.901 8.380 -0.031 0.048 0.488 6 V N 5.592 125.492 119.914 -0.024 0.000 2.769 6 V HA 0.271 4.374 4.120 -0.028 0.000 0.312 6 V C -0.814 175.259 176.094 -0.035 0.000 1.061 6 V CA -2.015 60.265 62.300 -0.033 0.000 0.931 6 V CB 4.003 35.797 31.823 -0.048 0.000 1.010 6 V HN 0.779 8.846 8.190 -0.021 0.111 0.433 7 S N 3.368 119.049 115.700 -0.033 0.000 2.537 7 S HA -0.128 4.327 4.470 -0.025 0.000 0.286 7 S C -0.201 174.372 174.600 -0.046 0.000 1.299 7 S CA 1.003 59.184 58.200 -0.031 0.000 1.067 7 S CB 0.329 63.514 63.200 -0.025 0.000 0.864 7 S HN 0.309 8.601 8.310 -0.030 0.000 0.494 8 c N 6.213 124.788 118.600 -0.042 0.000 2.305 8 c HA 0.263 4.783 4.570 -0.082 0.000 0.361 8 c C 0.771 174.832 174.090 -0.049 0.000 1.312 8 c CA -1.413 54.882 56.329 -0.056 0.000 1.705 8 c CB -2.856 39.629 42.510 -0.043 0.000 1.882 8 c HN 1.045 9.256 8.230 -0.031 0.000 0.587 9 T N 1.395 115.923 114.554 -0.043 0.000 2.901 9 T HA -0.056 4.277 4.350 -0.028 0.000 0.252 9 T C 0.492 175.168 174.700 -0.040 0.000 1.035 9 T CA 1.855 63.935 62.100 -0.033 0.000 1.142 9 T CB 0.347 69.201 68.868 -0.023 0.000 0.869 9 T HN -0.170 7.914 8.240 -0.043 0.130 0.442 10 G N 1.811 110.581 108.800 -0.050 0.000 2.922 10 G HA2 0.384 4.320 3.960 -0.040 0.000 0.335 10 G HA3 0.384 4.515 3.960 -0.043 -0.197 0.335 10 G C -0.947 173.887 174.900 -0.111 0.000 1.016 10 G CA -1.168 43.899 45.100 -0.056 0.000 1.306 10 G HN -0.406 7.855 8.290 -0.049 0.000 0.465 11 S N 4.191 119.803 115.700 -0.147 0.000 2.374 11 S HA -0.413 3.827 4.470 -0.383 0.000 0.227 11 S C 1.427 175.744 174.600 -0.473 0.000 1.037 11 S CA 3.273 61.268 58.200 -0.342 0.000 1.024 11 S CB 0.265 63.309 63.200 -0.261 0.000 0.861 11 S HN 0.082 8.335 8.310 -0.095 0.000 0.456 12 K N -1.285 119.046 120.400 -0.114 0.000 2.097 12 K HA -0.282 4.252 4.320 0.357 0.000 0.206 12 K C 1.312 177.922 176.600 0.017 0.000 1.049 12 K CA 2.978 59.316 56.287 0.085 0.000 0.933 12 K CB -0.969 31.599 32.500 0.113 0.000 0.717 12 K HN 0.229 8.444 8.250 -0.048 0.007 0.442 13 D N -1.141 119.234 120.400 -0.042 0.000 2.348 13 D HA -0.149 4.490 4.640 -0.002 0.000 0.216 13 D C 0.592 176.858 176.300 -0.056 0.000 0.970 13 D CA 2.499 56.480 54.000 -0.032 0.000 0.889 13 D CB 0.034 40.814 40.800 -0.033 0.000 0.912 13 D HN -0.432 7.777 8.370 -0.060 0.125 0.524 14 c N 0.058 118.576 118.600 -0.136 0.000 2.524 14 c HA -0.116 4.405 4.570 -0.081 0.000 0.284 14 c C 1.587 175.639 174.090 -0.064 0.000 1.346 14 c CA 2.151 58.394 56.329 -0.144 0.000 1.739 14 c CB -0.158 42.205 42.510 -0.245 0.000 2.119 14 c HN -0.448 7.477 8.230 -0.209 0.180 0.501 15 Y N -0.111 120.193 120.300 0.006 0.000 2.207 15 Y HA -0.428 4.128 4.550 0.010 0.000 0.287 15 Y C 2.071 177.971 175.900 0.001 0.000 1.156 15 Y CA 1.568 59.672 58.100 0.006 0.000 1.182 15 Y CB -1.641 36.823 38.460 0.007 0.000 0.979 15 Y HN 0.179 8.201 8.280 -0.305 0.075 0.521 16 A N -1.228 121.679 122.820 0.145 0.000 1.851 16 A HA -0.211 4.157 4.320 0.081 0.000 0.216 16 A C -0.891 176.723 177.584 0.049 0.000 1.195 16 A CA 4.749 56.833 52.037 0.079 0.000 0.622 16 A CB -2.775 16.254 19.000 0.050 0.000 0.831 16 A HN 0.045 8.258 8.150 0.125 0.012 0.444 17 P HA -0.289 4.131 4.420 0.000 0.000 0.216 17 P C 1.648 178.954 177.300 0.011 0.000 1.154 17 P CA 2.716 65.820 63.100 0.007 0.000 0.865 17 P CB -0.586 31.108 31.700 -0.010 0.000 0.789 18 c N -3.187 115.438 118.600 0.041 0.000 2.418 18 c HA -0.406 4.172 4.570 0.013 0.000 0.280 18 c C 2.027 176.142 174.090 0.041 0.000 1.223 18 c CA 4.475 60.835 56.329 0.052 0.000 1.736 18 c CB -1.799 40.791 42.510 0.135 0.000 2.056 18 c HN 0.030 8.213 8.230 0.059 0.083 0.459 19 R N 0.061 120.594 120.500 0.055 0.000 2.083 19 R HA -0.298 4.214 4.340 0.026 -0.156 0.237 19 R C 2.942 179.251 176.300 0.016 0.000 1.137 19 R CA 3.036 59.155 56.100 0.031 0.000 0.951 19 R CB -0.097 30.220 30.300 0.029 0.000 0.851 19 R HN 0.115 8.435 8.270 0.084 0.000 0.434 20 K N -1.082 119.327 120.400 0.016 0.000 2.044 20 K HA -0.264 4.060 4.320 0.006 0.000 0.210 20 K C 2.046 178.644 176.600 -0.003 0.000 1.049 20 K CA 2.624 58.915 56.287 0.006 0.000 0.927 20 K CB -0.361 32.142 32.500 0.005 0.000 0.713 20 K HN -0.123 8.142 8.250 0.025 0.000 0.443 21 Q N -3.523 116.271 119.800 -0.010 0.000 2.141 21 Q HA -0.012 4.317 4.340 -0.019 0.000 0.194 21 Q C 2.096 178.083 176.000 -0.022 0.000 0.975 21 Q CA 1.839 57.629 55.803 -0.022 0.000 0.834 21 Q CB 0.909 29.622 28.738 -0.041 0.000 0.916 21 Q HN -0.324 7.935 8.270 -0.006 0.008 0.484 22 T N -3.029 111.511 114.554 -0.022 0.000 3.086 22 T HA 0.131 4.469 4.350 -0.020 0.000 0.250 22 T C 0.902 175.605 174.700 0.004 0.000 1.074 22 T CA -0.398 61.692 62.100 -0.017 0.000 0.988 22 T CB 0.927 69.776 68.868 -0.031 0.000 0.988 22 T HN -0.184 8.044 8.240 -0.021 0.000 0.530 23 G N 1.630 110.434 108.800 0.006 0.000 5.452 23 G HA2 -0.448 3.607 3.960 0.006 0.000 0.310 23 G HA3 -0.448 3.516 3.960 0.007 0.000 0.310 23 G C -0.976 173.932 174.900 0.014 0.000 1.392 23 G CA 1.272 46.377 45.100 0.008 0.000 0.942 23 G HN -0.320 7.830 8.290 0.003 0.142 0.776 24 c N 5.355 123.967 118.600 0.020 0.000 2.566 24 c HA 0.390 4.965 4.570 0.008 0.000 0.393 24 c C -1.082 173.033 174.090 0.041 0.000 1.309 24 c CA -3.164 53.178 56.329 0.022 0.000 1.801 24 c CB -0.839 41.687 42.510 0.026 0.000 2.493 24 c HN -0.184 8.016 8.230 0.021 0.042 0.575 25 P HA -0.014 4.477 4.420 0.118 0.000 0.231 25 P C -1.890 175.476 177.300 0.110 0.000 1.811 25 P CA -0.294 62.851 63.100 0.075 0.000 1.051 25 P CB -1.557 30.139 31.700 -0.006 0.000 1.951 26 N N 1.917 120.698 118.700 0.135 0.000 2.949 26 N HA -0.022 4.805 4.740 0.146 0.000 0.243 26 N C -1.894 173.742 175.510 0.210 0.000 1.113 26 N CA -1.714 51.429 53.050 0.155 0.000 0.980 26 N CB 0.410 38.969 38.487 0.121 0.000 1.256 26 N HN 0.017 8.418 8.380 0.123 0.053 0.508 27 A N 4.708 127.679 122.820 0.253 0.000 2.289 27 A HA 0.263 4.897 4.320 0.194 -0.197 0.298 27 A C -0.178 177.488 177.584 0.136 0.000 1.208 27 A CA -1.098 51.052 52.037 0.189 0.000 0.845 27 A CB 1.159 20.220 19.000 0.101 0.000 1.125 27 A HN -0.108 8.250 8.150 0.347 0.000 0.517 28 K N 5.384 125.863 120.400 0.131 0.000 2.155 28 K HA 0.041 4.395 4.320 0.057 0.000 0.240 28 K C -1.097 175.525 176.600 0.037 0.000 1.193 28 K CA -1.459 54.871 56.287 0.072 0.000 1.104 28 K CB -1.252 31.282 32.500 0.057 0.000 1.558 28 K HN 0.731 8.999 8.250 0.203 0.104 0.313 29 c N 3.694 122.297 118.600 0.006 0.000 2.423 29 c HA -0.064 4.483 4.570 -0.039 0.000 0.378 29 c C -0.882 173.199 174.090 -0.015 0.000 1.068 29 c CA 0.105 56.413 56.329 -0.034 0.000 1.371 29 c CB -2.296 40.159 42.510 -0.091 0.000 1.856 29 c HN -0.069 8.143 8.230 0.020 0.029 0.523 30 I N 7.215 127.781 120.570 -0.007 0.000 2.428 30 I HA 0.077 4.245 4.170 -0.005 0.000 0.296 30 I C 0.462 176.573 176.117 -0.009 0.000 0.985 30 I CA -0.631 60.666 61.300 -0.005 0.000 1.260 30 I CB 2.265 40.266 38.000 0.001 0.000 1.389 30 I HN 0.126 8.310 8.210 -0.001 0.026 0.484 31 N N 6.029 124.723 118.700 -0.009 0.000 2.069 31 N HA -0.413 4.319 4.740 -0.014 0.000 0.196 31 N C 1.662 177.167 175.510 -0.009 0.000 1.024 31 N CA 3.714 56.758 53.050 -0.010 0.000 0.869 31 N CB -0.651 37.832 38.487 -0.007 0.000 1.035 31 N HN 0.556 8.932 8.380 -0.007 0.000 0.434 32 K N -3.240 117.157 120.400 -0.005 0.000 2.057 32 K HA -0.176 4.142 4.320 -0.004 0.000 0.206 32 K C 0.427 177.025 176.600 -0.003 0.000 1.050 32 K CA 1.977 58.262 56.287 -0.003 0.000 0.935 32 K CB 0.460 32.960 32.500 0.000 0.000 0.715 32 K HN 0.024 8.264 8.250 -0.004 0.008 0.439 33 S N -4.196 111.503 115.700 -0.001 0.000 2.548 33 S HA 0.203 4.670 4.470 -0.005 0.000 0.278 33 S C -2.224 172.378 174.600 0.004 0.000 1.150 33 S CA -0.882 57.319 58.200 0.002 0.000 0.907 33 S CB 2.856 66.064 63.200 0.013 0.000 1.108 33 S HN -0.484 7.725 8.310 -0.001 0.100 0.459 34 c N 5.671 124.268 118.600 -0.005 0.000 2.295 34 c HA 0.584 5.370 4.570 0.005 -0.212 0.331 34 c C -1.268 172.838 174.090 0.026 0.000 1.280 34 c CA -2.470 53.856 56.329 -0.006 0.000 1.746 34 c CB 0.803 43.278 42.510 -0.058 0.000 2.328 34 c HN 1.039 9.164 8.230 -0.013 0.097 0.521 35 K N 9.448 129.902 120.400 0.090 0.000 2.339 35 K HA 0.438 4.936 4.320 0.068 -0.137 0.264 35 K C -0.826 175.889 176.600 0.193 0.000 0.986 35 K CA -1.568 54.817 56.287 0.163 0.000 0.866 35 K CB 1.865 34.590 32.500 0.375 0.000 1.103 35 K HN 0.165 8.348 8.250 0.096 0.124 0.441 36 c N 6.211 124.806 118.600 -0.007 0.000 2.442 36 c HA -0.005 4.622 4.570 0.095 0.000 0.362 36 c C -0.712 173.261 174.090 -0.196 0.000 1.242 36 c CA 1.123 57.439 56.329 -0.022 0.000 1.741 36 c CB -2.423 40.054 42.510 -0.054 0.000 2.378 36 c HN 0.025 8.212 8.230 -0.073 0.000 0.549 37 Y N 5.130 125.451 120.300 0.035 0.000 2.536 37 Y HA 0.090 4.653 4.550 0.022 0.000 0.347 37 Y C -1.046 174.873 175.900 0.030 0.000 1.000 37 Y CA -0.785 57.332 58.100 0.028 0.000 1.051 37 Y CB 4.419 42.893 38.460 0.022 0.000 1.259 37 Y HN 0.432 8.774 8.280 0.283 0.108 0.468 38 G N -0.982 107.918 108.800 0.166 0.000 2.543 38 G HA2 0.316 4.590 3.960 0.080 0.000 0.267 38 G HA3 0.316 4.317 3.960 0.069 0.000 0.267 38 G C -2.039 172.918 174.900 0.095 0.000 1.406 38 G CA -1.350 43.809 45.100 0.098 0.000 1.048 38 G HN -0.134 8.266 8.290 0.182 0.000 0.548 39 c N 0.000 118.636 118.600 0.060 0.000 2.653 39 c HA 0.000 4.600 4.570 0.050 0.000 0.325 39 c CA 0.000 56.356 56.329 0.044 0.000 1.963 39 c CB 0.000 42.529 42.510 0.031 0.000 2.134 39 c HN 0.000 8.259 8.230 0.048 0.000 0.568