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 1tz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPSKPDNPGE DAPAEDLAQY AADLRHYINL ITRQRY 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 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 1 Y C 0.000 175.901 175.900 0.002 0.000 1.272 1 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 2 P HA 0.463 4.922 4.420 0.065 0.000 0.286 2 P C -0.927 176.410 177.300 0.061 0.000 1.293 2 P CA -0.662 62.473 63.100 0.058 0.000 0.770 2 P CB 2.459 34.173 31.700 0.023 0.000 1.206 3 S N -2.254 113.471 115.700 0.042 0.000 3.056 3 S HA 0.100 4.595 4.470 0.041 0.000 0.255 3 S C -0.663 173.951 174.600 0.023 0.000 1.079 3 S CA -0.236 57.986 58.200 0.036 0.000 0.810 3 S CB 0.927 64.148 63.200 0.034 0.000 0.810 3 S HN 0.238 8.569 8.310 0.035 0.000 0.477 4 K N 1.131 121.542 120.400 0.019 0.000 2.800 4 K HA 0.324 4.650 4.320 0.011 0.000 0.275 4 K C -3.014 173.593 176.600 0.011 0.000 1.294 4 K CA -0.917 55.377 56.287 0.013 0.000 1.014 4 K CB 0.055 32.562 32.500 0.012 0.000 1.380 4 K HN -0.302 7.961 8.250 0.021 0.000 0.543 5 P HA 0.179 4.605 4.420 0.010 0.000 0.275 5 P C -1.302 176.002 177.300 0.007 0.000 1.228 5 P CA 0.151 63.256 63.100 0.008 0.000 0.786 5 P CB 0.593 32.297 31.700 0.007 0.000 0.927 6 D N -0.034 120.370 120.400 0.006 0.000 2.726 6 D HA 0.068 4.711 4.640 0.005 0.000 0.203 6 D C -1.561 174.742 176.300 0.005 0.000 1.297 6 D CA 0.196 54.200 54.000 0.005 0.000 0.863 6 D CB 1.101 41.904 40.800 0.005 0.000 1.669 6 D HN 0.041 8.415 8.370 0.007 0.000 0.561 7 N N 1.904 120.607 118.700 0.004 0.000 2.555 7 N HA 0.429 5.171 4.740 0.004 0.000 0.265 7 N C -2.652 172.860 175.510 0.004 0.000 1.135 7 N CA -1.019 52.033 53.050 0.004 0.000 0.925 7 N CB 1.922 40.411 38.487 0.005 0.000 1.662 7 N HN 0.050 8.433 8.380 0.004 0.000 0.489 8 P HA 0.301 4.723 4.420 0.003 0.000 0.278 8 P C -1.056 176.246 177.300 0.003 0.000 1.266 8 P CA -0.228 62.873 63.100 0.003 0.000 0.807 8 P CB 0.678 32.379 31.700 0.003 0.000 1.094 9 G N -0.551 108.251 108.800 0.002 0.000 2.694 9 G HA2 -0.209 3.752 3.960 0.002 0.000 0.247 9 G HA3 -0.209 3.752 3.960 0.002 0.000 0.247 9 G C -0.949 173.952 174.900 0.003 0.000 0.989 9 G CA -0.163 44.938 45.100 0.002 0.000 1.252 9 G HN 0.547 8.839 8.290 0.002 0.000 0.483 10 E N 1.564 121.766 120.200 0.003 0.000 2.531 10 E HA -0.023 4.329 4.350 0.003 0.000 0.323 10 E C -1.610 174.992 176.600 0.003 0.000 0.908 10 E CA -0.530 55.872 56.400 0.003 0.000 0.792 10 E CB 2.064 31.766 29.700 0.003 0.000 1.360 10 E HN -0.143 8.219 8.360 0.002 0.000 0.394 11 D N 5.108 125.510 120.400 0.003 0.000 2.597 11 D HA -0.056 4.586 4.640 0.003 0.000 0.228 11 D C -0.432 175.870 176.300 0.005 0.000 1.120 11 D CA 0.143 54.145 54.000 0.003 0.000 1.083 11 D CB -0.436 40.365 40.800 0.002 0.000 1.116 11 D HN 0.285 8.656 8.370 0.003 0.000 0.487 12 A N 3.612 126.435 122.820 0.005 0.000 2.466 12 A HA 0.101 4.425 4.320 0.007 0.000 0.238 12 A C -1.496 176.094 177.584 0.009 0.000 1.074 12 A CA -1.251 50.790 52.037 0.007 0.000 0.774 12 A CB -0.195 18.809 19.000 0.006 0.000 1.015 12 A HN -0.208 7.902 8.150 0.004 0.043 0.498 13 P HA -0.071 4.359 4.420 0.017 0.000 0.277 13 P C -0.522 176.788 177.300 0.017 0.000 1.276 13 P CA -0.487 62.623 63.100 0.017 0.000 0.788 13 P CB 0.580 32.292 31.700 0.021 0.000 1.114 14 A N -2.091 120.742 122.820 0.023 0.000 3.568 14 A HA -0.185 4.153 4.320 0.030 0.000 0.216 14 A C -0.057 177.539 177.584 0.020 0.000 1.313 14 A CA 0.744 52.794 52.037 0.023 0.000 1.112 14 A CB -1.439 17.571 19.000 0.018 0.000 1.102 14 A HN 0.392 8.560 8.150 0.029 0.000 0.791 15 E N -2.391 117.820 120.200 0.019 0.000 2.498 15 E HA 0.125 4.482 4.350 0.012 0.000 0.203 15 E C -0.544 176.064 176.600 0.014 0.000 1.013 15 E CA 0.135 56.543 56.400 0.013 0.000 0.927 15 E CB 0.700 30.405 29.700 0.008 0.000 1.012 15 E HN 0.282 8.607 8.360 0.019 0.046 0.482 16 D N -3.943 116.471 120.400 0.023 0.000 1.356 16 D HA -0.108 4.548 4.640 0.026 0.000 0.782 16 D C 0.441 176.778 176.300 0.060 0.000 0.612 16 D CA 0.818 54.834 54.000 0.027 0.000 1.278 16 D CB 0.139 40.941 40.800 0.003 0.000 1.260 16 D HN -0.447 7.866 8.370 0.030 0.075 0.451 17 L N 1.848 123.112 121.223 0.067 0.000 2.079 17 L HA -0.111 4.345 4.340 0.194 0.000 0.210 17 L C 0.791 177.740 176.870 0.132 0.000 1.081 17 L CA 2.768 57.685 54.840 0.128 0.000 0.752 17 L CB -0.577 41.543 42.059 0.102 0.000 0.896 17 L HN -0.285 7.970 8.230 0.042 0.000 0.433 18 A N -3.025 119.842 122.820 0.079 0.000 1.917 18 A HA -0.354 3.999 4.320 0.055 0.000 0.219 18 A C 2.509 180.132 177.584 0.066 0.000 1.182 18 A CA 3.120 55.193 52.037 0.060 0.000 0.633 18 A CB -1.184 17.840 19.000 0.039 0.000 0.819 18 A HN 0.316 8.503 8.150 0.061 0.000 0.448 19 Q N -1.356 118.490 119.800 0.076 0.000 2.046 19 Q HA -0.300 4.067 4.340 0.045 0.000 0.200 19 Q C 1.979 178.054 176.000 0.125 0.000 0.975 19 Q CA 3.052 58.900 55.803 0.075 0.000 0.836 19 Q CB 0.116 28.891 28.738 0.062 0.000 0.896 19 Q HN -0.539 7.658 8.270 0.076 0.118 0.428 20 Y N 0.999 121.309 120.300 0.016 0.000 2.114 20 Y HA -0.492 4.077 4.550 0.031 0.000 0.284 20 Y C 1.524 177.447 175.900 0.039 0.000 1.143 20 Y CA 2.876 60.992 58.100 0.027 0.000 1.135 20 Y CB -0.328 38.146 38.460 0.023 0.000 0.980 20 Y HN -0.379 7.985 8.280 0.252 0.067 0.499 21 A N -2.255 120.563 122.820 -0.004 0.000 1.940 21 A HA -0.473 3.714 4.320 -0.221 0.000 0.219 21 A C 1.843 179.395 177.584 -0.054 0.000 1.176 21 A CA 3.217 55.201 52.037 -0.087 0.000 0.631 21 A CB -1.208 17.797 19.000 0.009 0.000 0.814 21 A HN 0.781 8.915 8.150 0.161 0.112 0.446 22 A N -1.407 121.413 122.820 0.001 0.000 1.872 22 A HA -0.305 4.034 4.320 0.031 0.000 0.214 22 A C 1.806 179.415 177.584 0.041 0.000 1.187 22 A CA 3.003 55.055 52.037 0.025 0.000 0.614 22 A CB -0.753 18.263 19.000 0.028 0.000 0.826 22 A HN -0.166 7.894 8.150 0.027 0.106 0.442 23 D N -0.174 120.238 120.400 0.020 0.000 2.116 23 D HA -0.306 4.344 4.640 0.018 0.000 0.193 23 D C 2.360 178.714 176.300 0.090 0.000 0.998 23 D CA 4.171 58.195 54.000 0.040 0.000 0.836 23 D CB 0.049 40.882 40.800 0.055 0.000 0.951 23 D HN 0.124 8.392 8.370 0.021 0.115 0.449 24 L N -0.980 120.222 121.223 -0.034 0.000 2.027 24 L HA -0.365 4.006 4.340 0.051 0.000 0.206 24 L C 2.329 179.217 176.870 0.031 0.000 1.074 24 L CA 3.216 58.031 54.840 -0.042 0.000 0.745 24 L CB -0.466 41.447 42.059 -0.244 0.000 0.898 24 L HN 0.306 8.452 8.230 -0.140 0.000 0.433 25 R N -2.509 118.000 120.500 0.016 0.000 2.127 25 R HA -0.396 3.954 4.340 0.016 0.000 0.238 25 R C 2.635 178.979 176.300 0.074 0.000 1.134 25 R CA 3.335 59.457 56.100 0.035 0.000 0.975 25 R CB -0.396 29.919 30.300 0.024 0.000 0.865 25 R HN 0.263 8.406 8.270 -0.019 0.116 0.447 26 H N 1.223 120.304 119.070 0.018 0.000 2.317 26 H HA -0.191 4.368 4.556 0.004 0.000 0.304 26 H C 2.195 177.558 175.328 0.058 0.000 1.067 26 H CA 4.082 60.139 56.048 0.014 0.000 1.352 26 H CB 0.395 30.146 29.762 -0.019 0.000 1.398 26 H HN 0.277 8.466 8.280 0.197 0.210 0.510 27 Y N -0.367 119.999 120.300 0.110 0.000 2.128 27 Y HA -0.378 4.213 4.550 0.068 0.000 0.284 27 Y C 2.104 177.988 175.900 -0.026 0.000 1.154 27 Y CA 2.791 60.918 58.100 0.046 0.000 1.149 27 Y CB -0.278 38.209 38.460 0.045 0.000 0.976 27 Y HN 0.314 8.698 8.280 0.353 0.108 0.505 28 I N -1.284 119.377 120.570 0.153 0.000 2.179 28 I HA -0.707 3.485 4.170 0.036 0.000 0.242 28 I C 1.380 177.506 176.117 0.014 0.000 1.088 28 I CA 4.654 65.984 61.300 0.049 0.000 1.357 28 I CB -0.180 37.830 38.000 0.018 0.000 1.051 28 I HN 0.595 8.900 8.210 0.157 0.000 0.409 29 N N -0.850 117.837 118.700 -0.021 0.000 2.272 29 N HA -0.258 4.452 4.740 -0.050 0.000 0.185 29 N C 2.366 177.815 175.510 -0.102 0.000 1.014 29 N CA 3.231 56.237 53.050 -0.073 0.000 0.870 29 N CB -0.003 38.417 38.487 -0.112 0.000 0.975 29 N HN -0.399 7.977 8.380 -0.007 0.000 0.433 30 L N -0.006 121.157 121.223 -0.100 0.000 1.993 30 L HA -0.351 3.924 4.340 -0.107 0.000 0.206 30 L C 1.863 178.721 176.870 -0.019 0.000 1.074 30 L CA 3.317 58.116 54.840 -0.069 0.000 0.746 30 L CB 0.071 42.104 42.059 -0.043 0.000 0.896 30 L HN -0.303 7.751 8.230 -0.075 0.131 0.435 31 I N -0.898 119.693 120.570 0.035 0.000 2.264 31 I HA -0.594 3.579 4.170 0.005 0.000 0.248 31 I C 1.681 177.758 176.117 -0.065 0.000 1.111 31 I CA 4.395 65.697 61.300 0.004 0.000 1.382 31 I CB -0.271 37.738 38.000 0.014 0.000 1.060 31 I HN 0.387 8.657 8.210 0.099 0.000 0.418 32 T N 0.153 114.666 114.554 -0.067 0.000 2.699 32 T HA -0.391 3.871 4.350 -0.147 0.000 0.268 32 T C 1.124 175.700 174.700 -0.207 0.000 1.036 32 T CA 3.467 65.494 62.100 -0.122 0.000 1.147 32 T CB -0.505 68.329 68.868 -0.056 0.000 0.862 32 T HN 0.455 8.555 8.240 -0.033 0.121 0.446 33 R N -0.098 120.318 120.500 -0.140 0.000 2.363 33 R HA 0.027 4.269 4.340 -0.164 0.000 0.236 33 R C -0.005 176.219 176.300 -0.127 0.000 0.966 33 R CA 0.595 56.614 56.100 -0.135 0.000 1.100 33 R CB 0.319 30.563 30.300 -0.093 0.000 1.125 33 R HN -0.595 7.600 8.270 -0.102 0.015 0.514 34 Q N -3.743 115.971 119.800 -0.142 0.000 2.181 34 Q HA 0.072 4.361 4.340 -0.086 0.000 0.244 34 Q C 0.450 176.381 176.000 -0.114 0.000 0.745 34 Q CA 0.257 56.000 55.803 -0.100 0.000 0.934 34 Q CB 1.980 30.687 28.738 -0.051 0.000 1.220 34 Q HN -0.111 7.851 8.270 -0.171 0.205 0.478 35 R N 0.674 121.072 120.500 -0.170 0.000 1.485 35 R HA -0.059 4.251 4.340 -0.049 0.000 0.072 35 R C -0.092 176.109 176.300 -0.165 0.000 0.482 35 R CA 0.107 56.127 56.100 -0.133 0.000 2.045 35 R CB 0.329 30.582 30.300 -0.078 0.000 0.531 35 R HN 0.115 8.268 8.270 -0.195 0.000 0.758 36 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 36 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 36 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 36 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 36 Y HN 0.000 8.371 8.280 0.151 0.000 0.758