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 3lwr_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRIRKcPKcG RYTLKEVcPV cGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.849 175.800 0.081 0.000 0.967 3 F CA 0.000 58.017 58.000 0.029 0.000 1.383 3 F CB 0.000 39.021 39.000 0.034 0.000 1.145 4 R N 1.384 122.070 120.500 0.310 0.000 2.287 4 R HA 0.379 4.719 4.340 0.000 0.000 0.197 4 R C 0.138 176.553 176.300 0.192 0.000 0.900 4 R CA -0.041 56.177 56.100 0.197 0.000 1.052 4 R CB 0.769 31.149 30.300 0.134 0.000 1.117 4 R HN 0.431 nan 8.270 nan 0.000 0.568 5 I N 3.112 123.822 120.570 0.232 0.000 2.662 5 I HA -0.032 4.138 4.170 0.000 0.000 0.285 5 I C 0.273 176.489 176.117 0.166 0.000 1.161 5 I CA 0.661 62.070 61.300 0.181 0.000 1.415 5 I CB 0.264 38.348 38.000 0.140 0.000 1.385 5 I HN 0.004 nan 8.210 nan 0.000 0.552 6 R N 6.038 126.626 120.500 0.146 0.000 2.892 6 R HA 0.713 5.053 4.340 0.000 0.000 0.265 6 R C -1.052 175.256 176.300 0.014 0.000 1.025 6 R CA -1.167 54.982 56.100 0.081 0.000 0.982 6 R CB 2.144 32.479 30.300 0.059 0.000 1.185 6 R HN 0.533 nan 8.270 nan 0.000 0.484 7 K N -0.900 119.431 120.400 -0.114 0.000 2.498 7 K HA 0.375 4.695 4.320 0.000 0.000 0.254 7 K C -1.004 175.480 176.600 -0.194 0.000 0.933 7 K CA -0.834 55.267 56.287 -0.311 0.000 0.806 7 K CB 1.860 33.922 32.500 -0.730 0.000 1.301 7 K HN 0.504 nan 8.250 nan 0.000 0.432 8 c N 4.433 122.922 118.600 -0.186 0.000 2.629 8 c HA 0.256 4.826 4.570 0.000 0.000 0.410 8 c C -0.823 173.199 174.090 -0.113 0.000 1.339 8 c CA -1.516 54.745 56.329 -0.112 0.000 1.810 8 c CB -0.042 42.415 42.510 -0.088 0.000 2.549 8 c HN 0.804 nan 8.230 nan 0.000 0.589 9 P HA -0.054 nan 4.420 nan 0.000 0.229 9 P C 0.930 178.200 177.300 -0.050 0.000 1.160 9 P CA 1.168 64.233 63.100 -0.059 0.000 0.777 9 P CB 0.337 32.018 31.700 -0.032 0.000 0.814 10 K N 0.567 120.939 120.400 -0.046 0.000 2.157 10 K HA 0.007 4.327 4.320 0.000 0.000 0.207 10 K C 2.261 178.836 176.600 -0.041 0.000 1.030 10 K CA 1.244 57.510 56.287 -0.035 0.000 0.965 10 K CB -1.344 31.140 32.500 -0.025 0.000 0.877 10 K HN 0.146 nan 8.250 nan 0.000 0.460 11 c N -0.785 117.787 118.600 -0.047 0.000 2.413 11 c HA 0.201 4.771 4.570 0.000 0.000 0.276 11 c C 1.991 176.044 174.090 -0.063 0.000 1.248 11 c CA 0.573 56.874 56.329 -0.047 0.000 1.742 11 c CB -1.428 41.057 42.510 -0.042 0.000 2.017 11 c HN 0.669 nan 8.230 nan 0.000 0.481 12 G N 0.517 109.255 108.800 -0.103 0.000 2.184 12 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 12 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 12 G C 0.269 175.046 174.900 -0.205 0.000 0.975 12 G CA 0.572 45.582 45.100 -0.150 0.000 0.642 12 G HN 0.972 nan 8.290 nan 0.000 0.536 13 R N 0.283 120.699 120.500 -0.139 0.000 2.522 13 R HA 0.444 4.784 4.340 0.000 0.000 0.284 13 R C -0.326 175.866 176.300 -0.179 0.000 1.032 13 R CA -0.176 55.870 56.100 -0.091 0.000 1.049 13 R CB -0.172 30.106 30.300 -0.037 0.000 0.956 13 R HN 0.253 nan 8.270 nan 0.000 0.422 14 Y N 2.808 123.100 120.300 -0.013 0.000 2.308 14 Y HA 0.398 4.948 4.550 0.000 0.000 0.329 14 Y C 0.750 176.647 175.900 -0.005 0.000 1.111 14 Y CA 0.479 58.570 58.100 -0.015 0.000 1.179 14 Y CB 1.967 40.413 38.460 -0.023 0.000 1.201 14 Y HN 0.722 nan 8.280 nan 0.000 0.483 15 T N 2.929 117.570 114.554 0.144 0.000 2.802 15 T HA 0.352 4.702 4.350 0.000 0.000 0.311 15 T C -0.138 174.616 174.700 0.089 0.000 1.405 15 T CA -0.644 61.509 62.100 0.088 0.000 1.016 15 T CB 0.700 69.593 68.868 0.042 0.000 1.352 15 T HN 0.606 nan 8.240 nan 0.000 0.498 16 L N 1.202 122.467 121.223 0.071 0.000 2.585 16 L HA 0.388 4.728 4.340 0.000 0.000 0.226 16 L C 1.011 177.913 176.870 0.053 0.000 1.113 16 L CA -0.044 54.837 54.840 0.068 0.000 0.876 16 L CB -0.171 41.925 42.059 0.061 0.000 1.072 16 L HN 0.363 nan 8.230 nan 0.000 0.468 17 K N 0.481 120.906 120.400 0.042 0.000 2.126 17 K HA 0.155 4.475 4.320 0.000 0.000 0.257 17 K C 0.448 177.065 176.600 0.028 0.000 1.007 17 K CA -0.351 55.955 56.287 0.031 0.000 0.928 17 K CB 1.099 33.613 32.500 0.024 0.000 1.013 17 K HN -0.019 nan 8.250 nan 0.000 0.473 18 E N 0.267 120.481 120.200 0.024 0.000 2.299 18 E HA -0.067 4.283 4.350 0.000 0.000 0.193 18 E C 0.267 176.874 176.600 0.013 0.000 0.998 18 E CA 0.311 56.723 56.400 0.020 0.000 0.851 18 E CB 0.529 30.242 29.700 0.021 0.000 0.795 18 E HN 0.298 nan 8.360 nan 0.000 0.492 19 V N 0.101 120.021 119.914 0.011 0.000 2.495 19 V HA 0.266 4.386 4.120 0.000 0.000 0.298 19 V C -0.326 175.770 176.094 0.003 0.000 1.031 19 V CA -1.317 60.986 62.300 0.005 0.000 0.871 19 V CB 1.389 33.215 31.823 0.005 0.000 0.988 19 V HN 0.172 nan 8.190 nan 0.000 0.432 20 c N 9.255 127.853 118.600 -0.003 0.000 2.590 20 c HA 0.342 4.912 4.570 0.000 0.000 0.411 20 c C -0.670 173.419 174.090 -0.001 0.000 1.420 20 c CA -0.347 55.978 56.329 -0.007 0.000 1.643 20 c CB 0.324 42.824 42.510 -0.018 0.000 2.528 20 c HN 0.930 nan 8.230 nan 0.000 0.606 21 P HA -0.037 nan 4.420 nan 0.000 0.226 21 P C 1.150 178.452 177.300 0.003 0.000 1.153 21 P CA 0.916 64.020 63.100 0.006 0.000 0.777 21 P CB 0.109 31.815 31.700 0.011 0.000 0.794 22 V N -0.567 119.347 119.914 -0.000 0.000 2.635 22 V HA -0.116 4.004 4.120 0.000 0.000 0.233 22 V C 2.554 178.645 176.094 -0.005 0.000 1.097 22 V CA 1.571 63.870 62.300 -0.002 0.000 1.134 22 V CB -1.237 30.584 31.823 -0.004 0.000 0.841 22 V HN 0.127 nan 8.190 nan 0.000 0.496 23 c N 1.151 119.745 118.600 -0.010 0.000 2.429 23 c HA 0.266 4.836 4.570 0.000 0.000 0.277 23 c C 2.287 176.373 174.090 -0.007 0.000 1.262 23 c CA 0.428 56.750 56.329 -0.011 0.000 1.733 23 c CB -1.373 41.126 42.510 -0.018 0.000 2.010 23 c HN 1.037 nan 8.230 nan 0.000 0.483 24 G N 0.046 108.843 108.800 -0.006 0.000 2.195 24 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 24 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 24 G C -0.145 174.753 174.900 -0.004 0.000 0.984 24 G CA 0.296 45.394 45.100 -0.003 0.000 0.633 24 G HN 0.568 nan 8.290 nan 0.000 0.525 25 E N 0.954 121.150 120.200 -0.007 0.000 2.390 25 E HA 0.261 4.611 4.350 0.000 0.000 0.261 25 E C 0.645 177.241 176.600 -0.006 0.000 1.076 25 E CA -0.347 56.048 56.400 -0.007 0.000 0.905 25 E CB 0.545 30.238 29.700 -0.013 0.000 0.984 25 E HN 0.143 nan 8.360 nan 0.000 0.427 26 K N 1.808 122.206 120.400 -0.002 0.000 2.484 26 K HA 0.022 4.342 4.320 0.000 0.000 0.280 26 K C 0.278 176.875 176.600 -0.004 0.000 1.013 26 K CA 0.225 56.512 56.287 0.001 0.000 1.029 26 K CB 0.183 32.687 32.500 0.006 0.000 0.902 26 K HN 0.610 nan 8.250 nan 0.000 0.481 27 T N 0.673 115.226 114.554 -0.003 0.000 2.902 27 T HA 0.467 4.817 4.350 0.000 0.000 0.280 27 T C 0.030 174.730 174.700 0.001 0.000 0.992 27 T CA -0.791 61.302 62.100 -0.011 0.000 1.015 27 T CB 1.639 70.501 68.868 -0.011 0.000 1.044 27 T HN 0.332 nan 8.240 nan 0.000 0.520 28 K N 0.773 121.169 120.400 -0.007 0.000 2.385 28 K HA 0.556 4.876 4.320 0.000 0.000 0.248 28 K C -0.743 175.871 176.600 0.024 0.000 0.955 28 K CA -1.108 55.187 56.287 0.013 0.000 0.816 28 K CB 2.451 34.957 32.500 0.010 0.000 1.250 28 K HN 0.444 nan 8.250 nan 0.000 0.434 29 V N 2.330 122.280 119.914 0.060 0.000 2.681 29 V HA -0.144 3.976 4.120 0.000 0.000 0.306 29 V C 1.316 177.442 176.094 0.052 0.000 1.077 29 V CA 0.787 63.145 62.300 0.097 0.000 1.224 29 V CB 0.664 32.575 31.823 0.148 0.000 0.879 29 V HN 1.060 nan 8.190 nan 0.000 0.494 30 A N 4.336 127.169 122.820 0.022 0.000 2.021 30 A HA 0.025 4.345 4.320 0.000 0.000 0.216 30 A C 0.991 178.454 177.584 -0.202 0.000 1.163 30 A CA 0.480 52.470 52.037 -0.077 0.000 0.676 30 A CB -0.315 18.681 19.000 -0.006 0.000 0.818 30 A HN 0.887 nan 8.150 nan 0.000 0.453 31 H N 0.691 119.715 119.070 -0.075 0.000 2.652 31 H HA 0.301 4.857 4.556 -0.000 0.000 0.349 31 H C -2.186 173.100 175.328 -0.069 0.000 1.099 31 H CA -1.512 54.441 56.048 -0.157 0.000 1.417 31 H CB 0.088 29.573 29.762 -0.461 0.000 1.457 31 H HN 0.225 nan 8.280 nan 0.000 0.568 32 P HA 0.134 nan 4.420 nan 0.000 0.272 32 P C -2.321 175.037 177.300 0.097 0.000 1.230 32 P CA -1.231 61.910 63.100 0.068 0.000 0.788 32 P CB -0.413 31.317 31.700 0.051 0.000 0.949 33 P HA 0.213 nan 4.420 nan 0.000 0.271 33 P C -0.196 177.198 177.300 0.158 0.000 1.218 33 P CA -0.146 63.038 63.100 0.140 0.000 0.780 33 P CB 0.502 32.289 31.700 0.146 0.000 0.901 34 R N 1.284 121.877 120.500 0.155 0.000 2.643 34 R HA 0.349 4.689 4.340 0.000 0.000 0.270 34 R C -0.264 176.153 176.300 0.196 0.000 1.061 34 R CA 0.104 56.300 56.100 0.159 0.000 1.107 34 R CB 0.094 30.471 30.300 0.128 0.000 0.999 34 R HN 0.449 nan 8.270 nan 0.000 0.460 35 F N 0.440 120.414 119.950 0.040 0.000 2.532 35 F HA 0.377 4.904 4.527 0.000 0.000 0.321 35 F C -0.813 174.995 175.800 0.014 0.000 1.089 35 F CA -0.481 57.537 58.000 0.030 0.000 0.926 35 F CB 1.921 40.940 39.000 0.032 0.000 1.168 35 F HN 0.400 nan 8.300 nan 0.000 0.459 36 S N 6.340 121.570 115.700 -0.784 0.000 2.472 36 S HA 0.356 4.826 4.470 0.000 0.000 0.303 36 S C -2.234 171.947 174.600 -0.699 0.000 1.099 36 S CA -1.232 56.652 58.200 -0.526 0.000 1.077 36 S CB 1.785 64.758 63.200 -0.378 0.000 1.031 36 S HN 0.491 nan 8.310 nan 0.000 0.487 37 P HA -0.067 nan 4.420 nan 0.000 0.220 37 P C 0.680 177.908 177.300 -0.121 0.000 1.148 37 P CA 1.004 64.074 63.100 -0.050 0.000 0.803 37 P CB 0.168 31.885 31.700 0.029 0.000 0.782 38 E N -0.730 119.366 120.200 -0.173 0.000 2.107 38 E HA -0.097 4.253 4.350 0.000 0.000 0.191 38 E C 0.543 177.020 176.600 -0.205 0.000 0.982 38 E CA 0.621 56.930 56.400 -0.153 0.000 0.809 38 E CB -1.002 28.615 29.700 -0.139 0.000 0.756 38 E HN 0.102 nan 8.360 nan 0.000 0.459 39 D N -0.650 119.544 120.400 -0.344 0.000 2.803 39 D HA -0.126 4.514 4.640 0.000 0.000 0.233 39 D C -1.849 174.306 176.300 -0.241 0.000 1.182 39 D CA 0.416 54.206 54.000 -0.350 0.000 0.726 39 D CB -0.231 40.408 40.800 -0.268 0.000 0.987 39 D HN 0.123 nan 8.370 nan 0.000 0.412 40 P HA -0.143 nan 4.420 nan 0.000 0.218 40 P C 0.728 177.931 177.300 -0.162 0.000 1.148 40 P CA 1.331 64.220 63.100 -0.352 0.000 0.822 40 P CB -0.058 31.267 31.700 -0.626 0.000 0.784 41 Y N -2.073 118.267 120.300 0.065 0.000 2.607 41 Y HA 0.386 4.936 4.550 0.000 0.000 0.266 41 Y C 2.348 178.351 175.900 0.173 0.000 1.178 41 Y CA -0.434 57.765 58.100 0.166 0.000 1.226 41 Y CB -0.515 38.014 38.460 0.115 0.000 1.144 41 Y HN -0.100 nan 8.280 nan 0.000 0.528 42 G N 1.086 109.990 108.800 0.173 0.000 2.469 42 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 42 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 42 G C 1.454 176.430 174.900 0.127 0.000 1.150 42 G CA 1.371 46.558 45.100 0.144 0.000 0.763 42 G HN 0.523 nan 8.290 nan 0.000 0.561 43 E N -0.551 119.681 120.200 0.053 0.000 2.085 43 E HA -0.185 4.165 4.350 0.000 0.000 0.194 43 E C 2.127 178.618 176.600 -0.182 0.000 0.994 43 E CA 1.079 57.399 56.400 -0.132 0.000 0.801 43 E CB -0.236 29.272 29.700 -0.319 0.000 0.743 43 E HN 0.653 nan 8.360 nan 0.000 0.453 44 Y N 0.000 120.382 120.300 0.136 0.000 2.314 44 Y HA 0.027 4.577 4.550 -0.000 0.000 0.294 44 Y C 2.570 178.585 175.900 0.192 0.000 1.119 44 Y CA 1.048 59.227 58.100 0.132 0.000 1.179 44 Y CB -0.180 38.332 38.460 0.086 0.000 1.025 44 Y HN -0.030 nan 8.280 nan 0.000 0.541 45 R N 0.907 121.622 120.500 0.357 0.000 2.096 45 R HA -0.167 4.173 4.340 0.000 0.000 0.235 45 R C 2.100 178.643 176.300 0.405 0.000 1.127 45 R CA 1.435 57.795 56.100 0.433 0.000 0.968 45 R CB -0.108 30.423 30.300 0.384 0.000 0.861 45 R HN 0.256 nan 8.270 nan 0.000 0.440 46 R N -0.246 120.387 120.500 0.221 0.000 2.092 46 R HA -0.098 4.242 4.340 0.000 0.000 0.231 46 R C 2.480 178.833 176.300 0.089 0.000 1.119 46 R CA 1.620 57.789 56.100 0.114 0.000 0.970 46 R CB -0.234 30.100 30.300 0.057 0.000 0.864 46 R HN 0.179 nan 8.270 nan 0.000 0.440 47 R N -0.151 120.419 120.500 0.116 0.000 2.083 47 R HA -0.216 4.124 4.340 0.000 0.000 0.237 47 R C 1.993 178.392 176.300 0.165 0.000 1.137 47 R CA 2.037 58.203 56.100 0.109 0.000 0.951 47 R CB -0.384 29.985 30.300 0.114 0.000 0.851 47 R HN 0.381 nan 8.270 nan 0.000 0.434 48 W N 1.471 122.807 121.300 0.060 0.000 2.402 48 W HA -0.144 4.516 4.660 -0.000 0.000 0.286 48 W C 1.835 178.378 176.519 0.040 0.000 1.221 48 W CA 1.461 58.837 57.345 0.052 0.000 1.257 48 W CB -0.080 29.417 29.460 0.062 0.000 1.120 48 W HN -0.016 nan 8.180 nan 0.000 0.551 49 K N 0.345 120.552 120.400 -0.321 0.000 2.116 49 K HA -0.070 4.250 4.320 0.000 0.000 0.203 49 K C 2.304 178.699 176.600 -0.341 0.000 1.052 49 K CA 1.017 56.922 56.287 -0.638 0.000 0.952 49 K CB -0.231 32.026 32.500 -0.405 0.000 0.729 49 K HN 0.056 nan 8.250 nan 0.000 0.446 50 R N 0.699 121.099 120.500 -0.165 0.000 2.083 50 R HA -0.185 4.155 4.340 0.000 0.000 0.237 50 R C 2.296 178.531 176.300 -0.108 0.000 1.137 50 R CA 1.972 58.009 56.100 -0.106 0.000 0.951 50 R CB -0.227 30.043 30.300 -0.050 0.000 0.851 50 R HN 0.370 nan 8.270 nan 0.000 0.434 51 E N 0.336 120.479 120.200 -0.096 0.000 2.038 51 E HA -0.182 4.168 4.350 0.000 0.000 0.195 51 E C 1.946 178.480 176.600 -0.111 0.000 1.000 51 E CA 1.449 57.809 56.400 -0.067 0.000 0.803 51 E CB 0.074 29.771 29.700 -0.006 0.000 0.750 51 E HN 0.064 nan 8.360 nan 0.000 0.448 52 V N 0.952 120.732 119.914 -0.225 0.000 2.324 52 V HA -0.267 3.853 4.120 0.000 0.000 0.250 52 V C 2.216 178.211 176.094 -0.164 0.000 1.060 52 V CA 1.690 63.851 62.300 -0.231 0.000 1.042 52 V CB -0.337 31.221 31.823 -0.442 0.000 0.650 52 V HN 0.355 nan 8.190 nan 0.000 0.450 53 L N -0.090 121.030 121.223 -0.171 0.000 2.591 53 L HA 0.319 4.659 4.340 0.000 0.000 0.228 53 L C 1.598 178.422 176.870 -0.078 0.000 1.133 53 L CA 0.713 55.482 54.840 -0.118 0.000 0.880 53 L CB -0.454 41.532 42.059 -0.122 0.000 1.033 53 L HN 0.513 nan 8.230 nan 0.000 0.450 54 G N 1.203 109.961 108.800 -0.071 0.000 2.246 54 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 54 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 54 G C 0.296 175.172 174.900 -0.040 0.000 1.055 54 G CA 0.121 45.193 45.100 -0.046 0.000 0.851 54 G HN 0.290 nan 8.290 nan 0.000 0.500 55 I N 0.000 120.542 120.570 -0.047 0.000 0.000 55 I HA 0.000 4.170 4.170 0.000 0.000 0.000 55 I CA 0.000 61.277 61.300 -0.038 0.000 0.000 55 I CB 0.000 37.974 38.000 -0.044 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000