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 1zjq_11_A DATA FIRST_RESID 1 DATA SEQUENCE GcGGLMAGcD GKSTFccSGY NcSPTWKWcV YARP 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 4.028 3.960 0.113 0.000 0.244 1 G C 0.000 174.974 174.900 0.123 0.000 0.946 1 G CA 0.000 45.158 45.100 0.097 0.000 0.502 2 c N 1.959 120.608 118.600 0.081 0.000 2.561 2 c HA 0.411 5.035 4.570 0.089 0.000 0.319 2 c C -0.132 173.966 174.090 0.014 0.000 1.198 2 c CA -0.982 55.389 56.329 0.070 0.000 1.665 2 c CB 2.583 45.139 42.510 0.076 0.000 2.258 2 c HN 0.002 8.267 8.230 0.059 0.000 0.493 3 G N -0.076 108.711 108.800 -0.022 0.000 2.514 3 G HA2 0.012 3.919 3.960 -0.089 0.000 0.245 3 G HA3 0.012 3.871 3.960 -0.169 0.000 0.245 3 G C -1.085 173.657 174.900 -0.264 0.000 1.488 3 G CA -0.072 44.948 45.100 -0.133 0.000 1.063 3 G HN 0.164 8.475 8.290 0.012 -0.014 0.557 4 G N -2.850 105.643 108.800 -0.512 0.000 4.713 4 G HA2 -0.060 3.535 3.960 -0.608 0.000 0.227 4 G HA3 -0.060 3.723 3.960 -0.296 0.000 0.227 4 G C -0.529 174.032 174.900 -0.566 0.000 2.776 4 G CA 0.307 45.089 45.100 -0.530 0.000 0.692 4 G HN -0.198 7.772 8.290 -0.534 0.000 0.221 5 L N -2.746 117.967 121.223 -0.850 0.000 5.174 5 L HA -0.468 3.750 4.340 -0.203 0.000 0.420 5 L C -1.202 175.489 176.870 -0.298 0.000 0.973 5 L CA 1.924 56.549 54.840 -0.358 0.000 1.381 5 L CB -0.544 41.413 42.059 -0.170 0.000 1.819 5 L HN -0.099 7.234 8.230 -1.495 0.000 0.645 6 M N -4.309 115.078 119.600 -0.356 0.000 3.741 6 M HA 0.085 4.083 4.480 -0.886 -0.050 0.507 6 M C -1.453 174.741 176.300 -0.176 0.000 1.722 6 M CA -0.802 54.189 55.300 -0.515 0.000 0.692 6 M CB 1.151 33.369 32.600 -0.636 0.000 1.492 6 M HN -0.521 7.454 8.290 -0.345 0.107 0.555 7 A N 0.586 123.362 122.820 -0.074 0.000 2.505 7 A HA -0.020 4.281 4.320 -0.032 0.000 0.271 7 A C -0.047 177.612 177.584 0.125 0.000 1.112 7 A CA 0.044 52.081 52.037 -0.001 0.000 0.781 7 A CB 0.016 18.995 19.000 -0.034 0.000 1.059 7 A HN -0.434 7.640 8.150 -0.127 0.000 0.508 8 G N 2.634 111.507 108.800 0.122 0.000 2.202 8 G HA2 -0.199 4.070 3.960 0.268 0.000 0.251 8 G HA3 -0.199 3.839 3.960 0.130 0.000 0.251 8 G C -0.292 174.683 174.900 0.124 0.000 1.219 8 G CA -0.018 45.182 45.100 0.167 0.000 0.943 8 G HN 0.122 8.453 8.290 0.067 0.000 0.465 9 c N 6.533 125.210 118.600 0.128 0.000 2.863 9 c HA -0.104 4.513 4.570 0.079 0.000 0.288 9 c C 0.667 174.793 174.090 0.061 0.000 1.289 9 c CA 0.646 57.023 56.329 0.080 0.000 1.720 9 c CB -0.070 42.474 42.510 0.057 0.000 2.153 9 c HN 0.740 8.940 8.230 0.164 0.129 0.497 10 D N -0.267 120.161 120.400 0.047 0.000 2.737 10 D HA -0.350 4.304 4.640 0.024 0.000 0.238 10 D C -1.556 174.762 176.300 0.030 0.000 1.157 10 D CA 0.937 54.958 54.000 0.034 0.000 0.694 10 D CB -0.781 40.045 40.800 0.044 0.000 1.021 10 D HN 0.236 8.631 8.370 0.043 0.000 0.420 11 G N -3.672 105.142 108.800 0.023 0.000 2.088 11 G HA2 -0.215 3.754 3.960 0.016 0.000 0.222 11 G HA3 -0.215 3.763 3.960 0.031 0.000 0.222 11 G C -0.407 174.508 174.900 0.026 0.000 1.690 11 G CA -0.366 44.748 45.100 0.024 0.000 0.923 11 G HN -0.676 7.624 8.290 0.017 0.000 0.730 12 K N 3.175 123.585 120.400 0.017 0.000 2.442 12 K HA -0.202 4.124 4.320 0.011 0.000 0.198 12 K C 0.351 176.974 176.600 0.039 0.000 1.044 12 K CA 1.282 57.580 56.287 0.017 0.000 0.948 12 K CB 0.244 32.748 32.500 0.007 0.000 0.762 12 K HN 0.338 8.595 8.250 0.011 0.000 0.472 13 S N -2.044 113.683 115.700 0.045 0.000 2.597 13 S HA 0.084 4.594 4.470 0.066 0.000 0.224 13 S C -0.331 174.329 174.600 0.100 0.000 0.955 13 S CA -0.171 58.066 58.200 0.062 0.000 0.933 13 S CB 0.236 63.460 63.200 0.039 0.000 0.788 13 S HN -0.366 7.906 8.310 0.036 0.060 0.488 14 T N 2.534 117.149 114.554 0.101 0.000 2.918 14 T HA -0.108 4.320 4.350 0.131 0.000 0.302 14 T C -1.548 173.283 174.700 0.218 0.000 1.045 14 T CA 1.375 63.553 62.100 0.131 0.000 1.114 14 T CB 0.606 69.527 68.868 0.088 0.000 0.965 14 T HN -0.739 7.376 8.240 0.076 0.171 0.540 15 F N 6.706 126.679 119.950 0.038 0.000 2.540 15 F HA 0.200 4.755 4.527 0.047 0.000 0.317 15 F C -1.522 174.314 175.800 0.061 0.000 1.104 15 F CA -0.338 57.690 58.000 0.046 0.000 0.913 15 F CB 2.294 41.316 39.000 0.038 0.000 1.170 15 F HN -0.035 8.427 8.300 0.269 0.000 0.450 16 c N 3.378 121.650 118.600 -0.545 0.000 2.269 16 c HA 0.173 4.683 4.570 -0.099 0.000 0.358 16 c C 0.242 174.142 174.090 -0.317 0.000 2.879 16 c CA -0.917 55.250 56.329 -0.271 0.000 1.858 16 c CB 0.833 43.266 42.510 -0.128 0.000 2.419 16 c HN 0.141 7.829 8.230 -0.903 0.000 0.366 17 c N 1.260 119.841 118.600 -0.032 0.000 2.863 17 c HA -0.054 4.555 4.570 0.064 0.000 0.288 17 c C 0.243 174.301 174.090 -0.054 0.000 1.289 17 c CA 2.569 58.926 56.329 0.047 0.000 1.720 17 c CB 0.006 42.661 42.510 0.242 0.000 2.153 17 c HN 0.601 8.917 8.230 0.143 0.000 0.497 18 S N -3.204 112.462 115.700 -0.057 0.000 2.707 18 S HA -0.085 4.324 4.470 -0.102 0.000 0.224 18 S C -0.278 174.239 174.600 -0.138 0.000 0.931 18 S CA 0.953 59.100 58.200 -0.089 0.000 1.243 18 S CB 0.212 63.396 63.200 -0.027 0.000 0.949 18 S HN 0.042 8.358 8.310 0.011 0.000 0.384 19 G N 1.328 109.968 108.800 -0.267 0.000 3.609 19 G HA2 0.263 4.110 3.960 -0.188 0.000 0.280 19 G HA3 0.263 3.982 3.960 -0.402 0.000 0.280 19 G C -1.947 172.667 174.900 -0.477 0.000 1.155 19 G CA 0.079 44.972 45.100 -0.346 0.000 0.876 19 G HN -0.064 8.037 8.290 -0.316 0.000 0.535 20 Y N -2.425 117.852 120.300 -0.038 0.000 2.376 20 Y HA 0.623 5.362 4.550 0.013 -0.181 0.340 20 Y C -1.331 174.528 175.900 -0.069 0.000 0.965 20 Y CA -2.290 55.792 58.100 -0.029 0.000 1.078 20 Y CB 2.603 41.043 38.460 -0.033 0.000 1.193 20 Y HN -0.623 7.513 8.280 -0.086 0.092 0.452 21 N N 2.163 120.929 118.700 0.110 0.000 2.417 21 N HA 0.212 4.949 4.740 -0.005 0.000 0.300 21 N C -1.772 173.757 175.510 0.032 0.000 1.102 21 N CA -1.565 51.495 53.050 0.017 0.000 0.886 21 N CB 3.999 42.463 38.487 -0.038 0.000 1.203 21 N HN 0.655 9.019 8.380 0.135 0.097 0.496 22 c N 4.031 122.631 118.600 0.001 0.000 2.452 22 c HA 0.173 4.910 4.570 0.068 -0.126 0.379 22 c C -0.502 173.540 174.090 -0.079 0.000 1.275 22 c CA -1.443 54.890 56.329 0.006 0.000 2.056 22 c CB -0.303 42.208 42.510 0.003 0.000 2.506 22 c HN 0.580 8.800 8.230 -0.016 0.000 0.560 23 S N 6.788 122.417 115.700 -0.118 0.000 2.462 23 S HA 0.452 4.698 4.470 -0.372 0.000 0.294 23 S C -1.228 173.169 174.600 -0.338 0.000 1.144 23 S CA -2.067 55.926 58.200 -0.345 0.000 1.088 23 S CB 1.604 64.498 63.200 -0.510 0.000 1.009 23 S HN 0.484 8.668 8.310 -0.030 0.108 0.484 24 P HA 0.108 4.420 4.420 -0.179 0.000 0.220 24 P C -0.004 177.124 177.300 -0.287 0.000 1.152 24 P CA 1.576 64.527 63.100 -0.248 0.000 0.812 24 P CB 0.339 31.916 31.700 -0.205 0.000 0.792 25 T N -1.395 112.896 114.554 -0.440 0.000 2.978 25 T HA -0.100 4.114 4.350 -0.227 0.000 0.262 25 T C 0.695 175.221 174.700 -0.290 0.000 1.063 25 T CA 1.879 63.757 62.100 -0.369 0.000 1.140 25 T CB -0.107 68.472 68.868 -0.482 0.000 0.886 25 T HN -0.118 7.771 8.240 -0.585 0.000 0.470 26 W N -1.158 119.793 121.300 -0.581 0.000 2.942 26 W HA 0.157 4.191 4.660 -1.044 0.000 0.263 26 W C 0.059 175.976 176.519 -1.004 0.000 1.296 26 W CA -1.936 54.702 57.345 -1.177 0.000 1.504 26 W CB -0.194 28.160 29.460 -1.842 0.000 1.096 26 W HN -0.565 7.170 8.180 -0.741 0.000 0.639 27 K N -4.259 115.931 120.400 -0.350 0.000 3.341 27 K HA -0.345 3.922 4.320 -0.089 0.000 0.305 27 K C -2.166 174.473 176.600 0.065 0.000 1.270 27 K CA 1.368 57.588 56.287 -0.112 0.000 0.897 27 K CB -1.641 30.840 32.500 -0.031 0.000 1.264 27 K HN -0.046 7.964 8.250 -0.342 0.035 0.468 28 W N -7.470 113.902 121.300 0.121 0.000 3.047 28 W HA 0.706 5.653 4.660 0.039 -0.264 0.341 28 W C -1.734 174.831 176.519 0.077 0.000 1.225 28 W CA -3.776 53.614 57.345 0.075 0.000 1.150 28 W CB 0.802 30.299 29.460 0.062 0.000 1.470 28 W HN -0.756 7.139 8.180 -0.400 0.046 0.578 29 c N 1.264 120.118 118.600 0.423 0.000 2.534 29 c HA 0.720 5.590 4.570 0.210 -0.173 0.385 29 c C -0.808 173.486 174.090 0.339 0.000 1.264 29 c CA -0.355 56.133 56.329 0.264 0.000 2.342 29 c CB -0.227 42.331 42.510 0.081 0.000 2.564 29 c HN 0.187 8.562 8.230 0.322 0.047 0.603 30 V N -1.682 118.403 119.914 0.286 0.000 3.165 30 V HA 0.577 4.994 4.120 0.260 -0.141 0.309 30 V C -2.198 174.090 176.094 0.324 0.000 1.267 30 V CA -3.087 59.383 62.300 0.283 0.000 1.067 30 V CB 3.200 35.214 31.823 0.317 0.000 1.082 30 V HN 0.954 9.154 8.190 0.218 0.121 0.451 31 Y N -1.820 118.731 120.300 0.419 0.000 2.652 31 Y HA 0.120 4.973 4.550 0.321 -0.110 0.344 31 Y C -0.795 175.203 175.900 0.163 0.000 1.254 31 Y CA 0.360 58.639 58.100 0.298 0.000 1.480 31 Y CB -0.130 38.443 38.460 0.189 0.000 1.345 31 Y HN -0.087 8.496 8.280 0.504 0.000 0.617 32 A N 4.704 127.609 122.820 0.141 0.000 2.343 32 A HA 0.326 4.637 4.320 -0.014 0.000 0.308 32 A C -1.855 175.793 177.584 0.106 0.000 1.092 32 A CA -0.421 51.647 52.037 0.051 0.000 0.751 32 A CB 1.796 20.790 19.000 -0.012 0.000 1.203 32 A HN 0.175 8.380 8.150 0.092 0.000 0.452 33 R N 1.790 122.365 120.500 0.126 0.000 2.536 33 R HA 0.346 4.722 4.340 0.060 0.000 0.269 33 R C -2.138 174.206 176.300 0.074 0.000 1.113 33 R CA -1.483 54.678 56.100 0.102 0.000 0.948 33 R CB 1.809 32.201 30.300 0.153 0.000 1.237 33 R HN 0.258 8.595 8.270 0.111 0.000 0.441 34 P HA 0.000 4.437 4.420 0.028 0.000 0.216 34 P CA 0.000 63.119 63.100 0.032 0.000 0.800 34 P CB 0.000 31.712 31.700 0.019 0.000 0.726