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 3lwo_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 0.000 175.840 175.800 0.066 0.000 0.967 3 F CA 0.000 58.001 58.000 0.002 0.000 1.383 3 F CB 0.000 39.000 39.000 0.000 0.000 1.145 4 R N 1.888 122.582 120.500 0.324 0.000 2.257 4 R HA 0.374 4.714 4.340 0.000 0.000 0.195 4 R C 0.209 176.623 176.300 0.191 0.000 0.921 4 R CA 0.032 56.254 56.100 0.203 0.000 1.069 4 R CB 0.829 31.216 30.300 0.144 0.000 1.115 4 R HN 0.417 nan 8.270 nan 0.000 0.571 5 I N 2.958 123.667 120.570 0.232 0.000 2.598 5 I HA 0.009 4.180 4.170 0.000 0.000 0.284 5 I C 0.159 176.371 176.117 0.158 0.000 1.140 5 I CA 0.571 61.979 61.300 0.181 0.000 1.420 5 I CB 0.400 38.485 38.000 0.143 0.000 1.387 5 I HN -0.012 nan 8.210 nan 0.000 0.553 6 R N 5.958 126.542 120.500 0.140 0.000 2.854 6 R HA 0.654 4.994 4.340 0.000 0.000 0.271 6 R C -1.111 175.191 176.300 0.003 0.000 0.994 6 R CA -1.152 54.990 56.100 0.070 0.000 0.945 6 R CB 2.354 32.686 30.300 0.053 0.000 1.194 6 R HN 0.541 nan 8.270 nan 0.000 0.476 7 K N -0.328 119.998 120.400 -0.124 0.000 2.482 7 K HA 0.327 4.647 4.320 0.000 0.000 0.251 7 K C -0.702 175.783 176.600 -0.192 0.000 0.936 7 K CA -0.778 55.329 56.287 -0.299 0.000 0.791 7 K CB 1.912 33.962 32.500 -0.749 0.000 1.213 7 K HN 0.519 nan 8.250 nan 0.000 0.428 8 c N 4.319 122.821 118.600 -0.164 0.000 2.437 8 c HA 0.056 4.626 4.570 0.000 0.000 0.399 8 c C -1.114 172.908 174.090 -0.113 0.000 1.478 8 c CA -0.849 55.416 56.329 -0.107 0.000 1.538 8 c CB -0.171 42.286 42.510 -0.088 0.000 2.506 8 c HN 0.749 nan 8.230 nan 0.000 0.603 9 P HA 0.028 nan 4.420 nan 0.000 0.235 9 P C 1.184 178.454 177.300 -0.050 0.000 1.177 9 P CA 0.823 63.886 63.100 -0.061 0.000 0.785 9 P CB 0.174 31.853 31.700 -0.035 0.000 0.885 10 K N 0.291 120.664 120.400 -0.045 0.000 2.078 10 K HA -0.027 4.293 4.320 0.000 0.000 0.203 10 K C 1.724 178.299 176.600 -0.041 0.000 1.043 10 K CA 1.555 57.821 56.287 -0.035 0.000 0.960 10 K CB -0.921 31.563 32.500 -0.026 0.000 0.761 10 K HN 0.163 nan 8.250 nan 0.000 0.448 11 c N -1.645 116.925 118.600 -0.050 0.000 2.590 11 c HA 0.527 5.097 4.570 0.000 0.000 0.272 11 c C 1.650 175.700 174.090 -0.068 0.000 1.338 11 c CA -0.203 56.097 56.329 -0.048 0.000 1.746 11 c CB -0.522 41.965 42.510 -0.038 0.000 2.020 11 c HN 0.607 nan 8.230 nan 0.000 0.531 12 G N 1.260 109.995 108.800 -0.108 0.000 2.159 12 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 12 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 12 G C 0.155 174.914 174.900 -0.236 0.000 0.977 12 G CA 0.425 45.425 45.100 -0.167 0.000 0.652 12 G HN 0.915 nan 8.290 nan 0.000 0.531 13 R N 0.087 120.487 120.500 -0.166 0.000 2.389 13 R HA 0.541 4.881 4.340 0.000 0.000 0.295 13 R C -0.054 176.136 176.300 -0.184 0.000 1.075 13 R CA -0.480 55.553 56.100 -0.113 0.000 1.005 13 R CB 0.026 30.301 30.300 -0.042 0.000 0.987 13 R HN 0.221 nan 8.270 nan 0.000 0.452 14 Y N 2.714 123.002 120.300 -0.019 0.000 2.304 14 Y HA 0.392 4.943 4.550 0.001 0.000 0.327 14 Y C 0.872 176.767 175.900 -0.009 0.000 1.209 14 Y CA 0.738 58.825 58.100 -0.021 0.000 1.299 14 Y CB 1.821 40.264 38.460 -0.028 0.000 1.249 14 Y HN 0.761 nan 8.280 nan 0.000 0.519 15 T N 2.203 116.856 114.554 0.166 0.000 2.770 15 T HA 0.306 4.656 4.350 0.000 0.000 0.323 15 T C -0.451 174.302 174.700 0.089 0.000 1.683 15 T CA -0.671 61.484 62.100 0.093 0.000 1.024 15 T CB 0.389 69.285 68.868 0.046 0.000 1.557 15 T HN 0.592 nan 8.240 nan 0.000 0.494 16 L N 1.036 122.300 121.223 0.069 0.000 2.664 16 L HA 0.422 4.762 4.340 0.000 0.000 0.233 16 L C 1.104 178.005 176.870 0.051 0.000 1.113 16 L CA -0.296 54.584 54.840 0.067 0.000 0.896 16 L CB -0.013 42.083 42.059 0.061 0.000 1.163 16 L HN 0.340 nan 8.230 nan 0.000 0.497 17 K N 0.662 121.086 120.400 0.041 0.000 2.117 17 K HA 0.170 4.491 4.320 0.000 0.000 0.240 17 K C 0.446 177.062 176.600 0.027 0.000 1.031 17 K CA -0.392 55.913 56.287 0.030 0.000 0.909 17 K CB 0.947 33.461 32.500 0.023 0.000 1.097 17 K HN -0.004 nan 8.250 nan 0.000 0.492 18 E N 0.238 120.451 120.200 0.021 0.000 2.431 18 E HA -0.006 4.344 4.350 0.000 0.000 0.200 18 E C 0.219 176.826 176.600 0.011 0.000 0.995 18 E CA 0.212 56.623 56.400 0.018 0.000 0.915 18 E CB 0.782 30.494 29.700 0.019 0.000 0.930 18 E HN 0.351 nan 8.360 nan 0.000 0.496 19 V N -0.680 119.240 119.914 0.009 0.000 2.495 19 V HA 0.331 4.452 4.120 0.000 0.000 0.298 19 V C 0.125 176.220 176.094 0.001 0.000 1.031 19 V CA -1.433 60.870 62.300 0.004 0.000 0.871 19 V CB 1.348 33.173 31.823 0.004 0.000 0.988 19 V HN 0.102 nan 8.190 nan 0.000 0.432 20 c N 8.255 126.851 118.600 -0.006 0.000 2.106 20 c HA 0.138 4.708 4.570 0.000 0.000 0.402 20 c C -0.481 173.607 174.090 -0.002 0.000 1.548 20 c CA 0.324 56.647 56.329 -0.010 0.000 1.432 20 c CB -0.090 42.410 42.510 -0.017 0.000 2.584 20 c HN 0.935 nan 8.230 nan 0.000 0.604 21 P HA -0.061 nan 4.420 nan 0.000 0.225 21 P C 1.145 178.446 177.300 0.002 0.000 1.148 21 P CA 1.060 64.163 63.100 0.005 0.000 0.779 21 P CB 0.089 31.795 31.700 0.010 0.000 0.780 22 V N -0.806 119.107 119.914 -0.001 0.000 2.484 22 V HA -0.106 4.014 4.120 0.000 0.000 0.236 22 V C 2.551 178.642 176.094 -0.005 0.000 1.062 22 V CA 1.702 64.001 62.300 -0.003 0.000 1.081 22 V CB -1.384 30.436 31.823 -0.005 0.000 0.751 22 V HN 0.180 nan 8.190 nan 0.000 0.484 23 c N 0.691 119.285 118.600 -0.010 0.000 2.492 23 c HA 0.561 5.131 4.570 0.000 0.000 0.279 23 c C 2.143 176.229 174.090 -0.007 0.000 1.335 23 c CA 0.150 56.473 56.329 -0.010 0.000 1.734 23 c CB -0.554 41.947 42.510 -0.015 0.000 2.027 23 c HN 1.016 nan 8.230 nan 0.000 0.496 24 G N 0.438 109.235 108.800 -0.006 0.000 2.157 24 G HA2 -0.158 3.802 3.960 0.000 0.000 0.239 24 G HA3 -0.158 3.802 3.960 0.000 0.000 0.239 24 G C -0.217 174.681 174.900 -0.004 0.000 0.982 24 G CA 0.223 45.321 45.100 -0.004 0.000 0.650 24 G HN 0.569 nan 8.290 nan 0.000 0.527 25 E N 0.508 120.703 120.200 -0.008 0.000 2.345 25 E HA 0.360 4.710 4.350 0.000 0.000 0.259 25 E C 0.465 177.061 176.600 -0.007 0.000 1.117 25 E CA -0.421 55.974 56.400 -0.008 0.000 0.913 25 E CB 0.511 30.203 29.700 -0.013 0.000 1.057 25 E HN 0.097 nan 8.360 nan 0.000 0.432 26 K N 1.628 122.026 120.400 -0.004 0.000 2.379 26 K HA 0.103 4.423 4.320 0.000 0.000 0.284 26 K C 0.290 176.886 176.600 -0.006 0.000 1.044 26 K CA -0.031 56.255 56.287 -0.001 0.000 0.974 26 K CB 0.177 32.679 32.500 0.004 0.000 0.962 26 K HN 0.596 nan 8.250 nan 0.000 0.474 27 T N 0.349 114.900 114.554 -0.006 0.000 2.899 27 T HA 0.450 4.800 4.350 0.000 0.000 0.284 27 T C 0.112 174.811 174.700 -0.003 0.000 1.004 27 T CA -0.658 61.434 62.100 -0.014 0.000 1.043 27 T CB 1.421 70.282 68.868 -0.011 0.000 1.013 27 T HN 0.345 nan 8.240 nan 0.000 0.518 28 K N 0.649 121.042 120.400 -0.012 0.000 2.395 28 K HA 0.610 4.930 4.320 0.000 0.000 0.245 28 K C -0.745 175.864 176.600 0.014 0.000 1.017 28 K CA -1.151 55.139 56.287 0.006 0.000 0.852 28 K CB 2.197 34.699 32.500 0.002 0.000 1.311 28 K HN 0.413 nan 8.250 nan 0.000 0.452 29 V N 1.812 121.752 119.914 0.043 0.000 2.763 29 V HA -0.059 4.061 4.120 0.000 0.000 0.306 29 V C 1.153 177.254 176.094 0.012 0.000 1.059 29 V CA 0.645 62.985 62.300 0.067 0.000 1.138 29 V CB 1.005 32.895 31.823 0.113 0.000 0.940 29 V HN 1.045 nan 8.190 nan 0.000 0.489 30 A N 3.714 126.519 122.820 -0.025 0.000 1.975 30 A HA 0.047 4.367 4.320 0.000 0.000 0.215 30 A C 0.991 178.437 177.584 -0.229 0.000 1.170 30 A CA 0.425 52.392 52.037 -0.117 0.000 0.656 30 A CB -0.300 18.676 19.000 -0.040 0.000 0.821 30 A HN 0.877 nan 8.150 nan 0.000 0.449 31 H N 0.962 119.939 119.070 -0.156 0.000 2.683 31 H HA 0.298 4.854 4.556 0.000 0.000 0.339 31 H C -2.230 173.021 175.328 -0.128 0.000 1.081 31 H CA -1.449 54.452 56.048 -0.245 0.000 1.432 31 H CB 0.190 29.555 29.762 -0.662 0.000 1.462 31 H HN 0.264 nan 8.280 nan 0.000 0.557 32 P HA 0.149 nan 4.420 nan 0.000 0.274 32 P C -2.375 174.979 177.300 0.090 0.000 1.246 32 P CA -1.424 61.707 63.100 0.052 0.000 0.795 32 P CB -0.408 31.317 31.700 0.043 0.000 1.006 33 P HA 0.100 nan 4.420 nan 0.000 0.265 33 P C -0.112 177.287 177.300 0.166 0.000 1.187 33 P CA 0.187 63.371 63.100 0.140 0.000 0.766 33 P CB 0.377 32.166 31.700 0.149 0.000 0.820 34 R N 1.611 122.212 120.500 0.169 0.000 2.594 34 R HA 0.387 4.727 4.340 0.000 0.000 0.272 34 R C -0.207 176.219 176.300 0.210 0.000 1.074 34 R CA -0.014 56.191 56.100 0.176 0.000 1.105 34 R CB 0.181 30.567 30.300 0.143 0.000 1.008 34 R HN 0.437 nan 8.270 nan 0.000 0.472 35 F N 0.134 120.114 119.950 0.050 0.000 2.546 35 F HA 0.418 4.946 4.527 0.000 0.000 0.320 35 F C -0.536 175.276 175.800 0.020 0.000 1.076 35 F CA -0.485 57.537 58.000 0.037 0.000 0.928 35 F CB 2.288 41.311 39.000 0.038 0.000 1.189 35 F HN 0.356 nan 8.300 nan 0.000 0.465 36 S N 4.684 119.827 115.700 -0.928 0.000 2.526 36 S HA 0.471 4.941 4.470 0.000 0.000 0.293 36 S C -2.172 171.926 174.600 -0.836 0.000 1.092 36 S CA -1.628 56.204 58.200 -0.613 0.000 0.980 36 S CB 1.940 64.904 63.200 -0.392 0.000 1.048 36 S HN 0.480 nan 8.310 nan 0.000 0.483 37 P HA 0.034 nan 4.420 nan 0.000 0.221 37 P C 0.508 177.723 177.300 -0.141 0.000 1.150 37 P CA 0.797 63.834 63.100 -0.105 0.000 0.800 37 P CB 0.182 31.884 31.700 0.005 0.000 0.787 38 E N -0.575 119.515 120.200 -0.183 0.000 2.268 38 E HA -0.109 4.241 4.350 0.000 0.000 0.195 38 E C 0.388 176.867 176.600 -0.201 0.000 0.995 38 E CA 0.434 56.741 56.400 -0.156 0.000 0.836 38 E CB -1.132 28.478 29.700 -0.149 0.000 0.763 38 E HN 0.127 nan 8.360 nan 0.000 0.491 39 D N -0.166 120.036 120.400 -0.329 0.000 2.916 39 D HA -0.156 4.485 4.640 0.000 0.000 0.211 39 D C -1.799 174.368 176.300 -0.222 0.000 1.260 39 D CA 0.131 53.940 54.000 -0.319 0.000 0.711 39 D CB -0.022 40.669 40.800 -0.182 0.000 0.915 39 D HN 0.127 nan 8.370 nan 0.000 0.391 40 P HA -0.132 nan 4.420 nan 0.000 0.218 40 P C 0.621 177.781 177.300 -0.233 0.000 1.149 40 P CA 1.273 64.128 63.100 -0.409 0.000 0.817 40 P CB 0.017 31.249 31.700 -0.780 0.000 0.785 41 Y N -2.302 118.033 120.300 0.059 0.000 2.607 41 Y HA 0.372 4.922 4.550 0.000 0.000 0.266 41 Y C 2.303 178.302 175.900 0.165 0.000 1.178 41 Y CA -0.453 57.729 58.100 0.137 0.000 1.226 41 Y CB -0.424 38.091 38.460 0.093 0.000 1.144 41 Y HN -0.104 nan 8.280 nan 0.000 0.528 42 G N 1.135 110.047 108.800 0.185 0.000 2.476 42 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 42 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 42 G C 1.439 176.427 174.900 0.146 0.000 1.164 42 G CA 1.417 46.615 45.100 0.163 0.000 0.768 42 G HN 0.531 nan 8.290 nan 0.000 0.560 43 E N -0.547 119.707 120.200 0.091 0.000 2.086 43 E HA -0.229 4.121 4.350 0.000 0.000 0.200 43 E C 2.086 178.594 176.600 -0.153 0.000 1.012 43 E CA 1.356 57.702 56.400 -0.090 0.000 0.812 43 E CB -0.289 29.264 29.700 -0.244 0.000 0.743 43 E HN 0.644 nan 8.360 nan 0.000 0.453 44 Y N -0.402 119.981 120.300 0.139 0.000 2.448 44 Y HA 0.140 4.690 4.550 0.000 0.000 0.289 44 Y C 2.451 178.467 175.900 0.194 0.000 1.114 44 Y CA 0.596 58.777 58.100 0.135 0.000 1.235 44 Y CB 0.013 38.531 38.460 0.096 0.000 1.045 44 Y HN -0.039 nan 8.280 nan 0.000 0.554 45 R N 0.920 121.632 120.500 0.354 0.000 2.096 45 R HA -0.128 4.212 4.340 0.000 0.000 0.235 45 R C 1.915 178.452 176.300 0.395 0.000 1.127 45 R CA 1.298 57.656 56.100 0.429 0.000 0.968 45 R CB -0.004 30.526 30.300 0.383 0.000 0.861 45 R HN 0.292 nan 8.270 nan 0.000 0.440 46 R N -0.535 120.092 120.500 0.213 0.000 2.148 46 R HA -0.048 4.292 4.340 0.000 0.000 0.223 46 R C 2.362 178.705 176.300 0.071 0.000 1.088 46 R CA 0.869 57.030 56.100 0.101 0.000 0.985 46 R CB -0.208 30.122 30.300 0.050 0.000 0.880 46 R HN 0.180 nan 8.270 nan 0.000 0.451 47 R N 0.278 120.846 120.500 0.113 0.000 2.066 47 R HA -0.184 4.156 4.340 0.000 0.000 0.232 47 R C 2.025 178.419 176.300 0.157 0.000 1.131 47 R CA 1.739 57.902 56.100 0.105 0.000 0.955 47 R CB -0.286 30.086 30.300 0.120 0.000 0.851 47 R HN 0.311 nan 8.270 nan 0.000 0.432 48 W N 1.685 123.023 121.300 0.063 0.000 2.338 48 W HA -0.192 4.468 4.660 0.000 0.000 0.304 48 W C 1.804 178.347 176.519 0.039 0.000 1.212 48 W CA 1.503 58.880 57.345 0.053 0.000 1.264 48 W CB -0.176 29.321 29.460 0.062 0.000 1.142 48 W HN -0.063 nan 8.180 nan 0.000 0.512 49 K N 0.187 120.358 120.400 -0.382 0.000 2.103 49 K HA -0.092 4.228 4.320 0.000 0.000 0.204 49 K C 2.306 178.682 176.600 -0.374 0.000 1.052 49 K CA 1.263 57.123 56.287 -0.712 0.000 0.945 49 K CB -0.203 32.024 32.500 -0.456 0.000 0.722 49 K HN 0.077 nan 8.250 nan 0.000 0.443 50 R N 0.485 120.875 120.500 -0.183 0.000 2.105 50 R HA -0.172 4.168 4.340 0.000 0.000 0.239 50 R C 2.238 178.473 176.300 -0.109 0.000 1.135 50 R CA 1.741 57.772 56.100 -0.115 0.000 0.967 50 R CB -0.153 30.113 30.300 -0.056 0.000 0.861 50 R HN 0.356 nan 8.270 nan 0.000 0.442 51 E N 0.503 120.642 120.200 -0.102 0.000 2.110 51 E HA -0.153 4.197 4.350 0.000 0.000 0.193 51 E C 1.823 178.362 176.600 -0.102 0.000 0.988 51 E CA 1.166 57.527 56.400 -0.065 0.000 0.804 51 E CB 0.194 29.893 29.700 -0.003 0.000 0.745 51 E HN 0.087 nan 8.360 nan 0.000 0.458 52 V N 1.052 120.842 119.914 -0.206 0.000 2.295 52 V HA -0.249 3.871 4.120 0.000 0.000 0.246 52 V C 2.331 178.337 176.094 -0.146 0.000 1.049 52 V CA 1.541 63.721 62.300 -0.201 0.000 1.024 52 V CB -0.404 31.200 31.823 -0.366 0.000 0.648 52 V HN 0.346 nan 8.190 nan 0.000 0.447 53 L N -0.223 120.905 121.223 -0.159 0.000 2.313 53 L HA 0.364 4.704 4.340 0.000 0.000 0.214 53 L C 1.062 177.887 176.870 -0.075 0.000 1.119 53 L CA 0.858 55.630 54.840 -0.113 0.000 0.809 53 L CB -0.581 41.407 42.059 -0.117 0.000 0.933 53 L HN 0.553 nan 8.230 nan 0.000 0.449 54 G N 0.487 109.246 108.800 -0.069 0.000 2.592 54 G HA2 -0.059 3.901 3.960 0.000 0.000 0.685 54 G HA3 -0.059 3.901 3.960 0.000 0.000 0.685 54 G C -0.191 174.686 174.900 -0.038 0.000 1.278 54 G CA -0.510 44.563 45.100 -0.045 0.000 0.822 54 G HN 0.174 nan 8.290 nan 0.000 0.652 55 I N 0.000 120.554 120.570 -0.027 0.000 0.000 55 I HA 0.000 4.170 4.170 0.000 0.000 0.000 55 I CA 0.000 61.288 61.300 -0.021 0.000 0.000 55 I CB 0.000 37.992 38.000 -0.013 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000