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 3lwv_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 0.000 175.833 175.800 0.055 0.000 0.967 3 F CA 0.000 58.000 58.000 0.000 0.000 1.383 3 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 4 R N 1.531 122.215 120.500 0.306 0.000 2.307 4 R HA 0.375 4.715 4.340 0.000 0.000 0.200 4 R C 0.063 176.477 176.300 0.189 0.000 0.893 4 R CA 0.058 56.275 56.100 0.194 0.000 1.042 4 R CB 0.857 31.239 30.300 0.137 0.000 1.059 4 R HN 0.415 nan 8.270 nan 0.000 0.530 5 I N 2.844 123.555 120.570 0.236 0.000 2.471 5 I HA 0.061 4.231 4.170 0.000 0.000 0.286 5 I C 0.228 176.450 176.117 0.175 0.000 1.079 5 I CA 0.357 61.775 61.300 0.196 0.000 1.398 5 I CB 0.489 38.593 38.000 0.173 0.000 1.403 5 I HN -0.042 nan 8.210 nan 0.000 0.530 6 R N 5.454 126.041 120.500 0.144 0.000 2.892 6 R HA 0.660 5.000 4.340 0.000 0.000 0.265 6 R C -0.932 175.358 176.300 -0.015 0.000 1.025 6 R CA -1.152 54.991 56.100 0.071 0.000 0.982 6 R CB 2.415 32.748 30.300 0.055 0.000 1.185 6 R HN 0.471 nan 8.270 nan 0.000 0.484 7 K N 0.560 120.886 120.400 -0.124 0.000 2.535 7 K HA 0.234 4.554 4.320 0.000 0.000 0.250 7 K C -1.051 175.436 176.600 -0.189 0.000 0.948 7 K CA -0.638 55.463 56.287 -0.309 0.000 0.796 7 K CB 2.037 34.187 32.500 -0.584 0.000 1.216 7 K HN 0.645 nan 8.250 nan 0.000 0.432 8 c N 7.068 125.567 118.600 -0.170 0.000 2.648 8 c HA 0.155 4.725 4.570 0.000 0.000 0.406 8 c C -0.704 173.319 174.090 -0.112 0.000 1.406 8 c CA -1.505 54.761 56.329 -0.105 0.000 1.610 8 c CB 0.101 42.560 42.510 -0.085 0.000 2.451 8 c HN 0.776 nan 8.230 nan 0.000 0.608 9 P HA -0.109 nan 4.420 nan 0.000 0.219 9 P C 1.325 178.594 177.300 -0.050 0.000 1.150 9 P CA 1.284 64.347 63.100 -0.061 0.000 0.814 9 P CB 0.238 31.917 31.700 -0.035 0.000 0.787 10 K N 1.151 121.526 120.400 -0.042 0.000 1.975 10 K HA -0.096 4.224 4.320 0.000 0.000 0.210 10 K C 2.129 178.707 176.600 -0.037 0.000 1.041 10 K CA 2.181 58.449 56.287 -0.033 0.000 0.942 10 K CB -1.363 31.123 32.500 -0.024 0.000 0.729 10 K HN 0.211 nan 8.250 nan 0.000 0.439 11 c N -1.268 117.307 118.600 -0.042 0.000 2.514 11 c HA 0.470 5.040 4.570 0.000 0.000 0.271 11 c C 1.711 175.770 174.090 -0.053 0.000 1.399 11 c CA -0.150 56.156 56.329 -0.038 0.000 1.765 11 c CB -0.943 41.549 42.510 -0.030 0.000 1.893 11 c HN 0.664 nan 8.230 nan 0.000 0.531 12 G N 0.993 109.740 108.800 -0.089 0.000 2.162 12 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 12 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 12 G C 0.208 174.999 174.900 -0.181 0.000 0.976 12 G CA 0.468 45.487 45.100 -0.135 0.000 0.655 12 G HN 0.866 nan 8.290 nan 0.000 0.533 13 R N -0.086 120.336 120.500 -0.129 0.000 2.537 13 R HA 0.502 4.842 4.340 0.000 0.000 0.280 13 R C -0.330 175.868 176.300 -0.169 0.000 1.058 13 R CA -0.225 55.827 56.100 -0.080 0.000 1.057 13 R CB -0.003 30.279 30.300 -0.029 0.000 0.973 13 R HN 0.225 nan 8.270 nan 0.000 0.438 14 Y N 2.561 122.853 120.300 -0.013 0.000 2.323 14 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 14 Y C 0.677 176.575 175.900 -0.004 0.000 1.092 14 Y CA 0.345 58.436 58.100 -0.015 0.000 1.150 14 Y CB 2.128 40.575 38.460 -0.023 0.000 1.200 14 Y HN 0.737 nan 8.280 nan 0.000 0.472 15 T N 2.483 117.128 114.554 0.151 0.000 2.769 15 T HA 0.359 4.709 4.350 0.000 0.000 0.306 15 T C -0.246 174.508 174.700 0.091 0.000 1.400 15 T CA -0.598 61.557 62.100 0.091 0.000 1.007 15 T CB 0.690 69.585 68.868 0.045 0.000 1.392 15 T HN 0.594 nan 8.240 nan 0.000 0.500 16 L N 0.817 122.083 121.223 0.071 0.000 2.590 16 L HA 0.416 4.756 4.340 0.000 0.000 0.227 16 L C 1.004 177.906 176.870 0.053 0.000 1.099 16 L CA -0.052 54.829 54.840 0.069 0.000 0.872 16 L CB -0.039 42.057 42.059 0.062 0.000 1.088 16 L HN 0.369 nan 8.230 nan 0.000 0.479 17 K N 0.455 120.880 120.400 0.042 0.000 2.090 17 K HA 0.165 4.485 4.320 0.000 0.000 0.250 17 K C 0.435 177.051 176.600 0.027 0.000 1.004 17 K CA -0.343 55.962 56.287 0.031 0.000 0.919 17 K CB 0.915 33.430 32.500 0.024 0.000 1.045 17 K HN -0.001 nan 8.250 nan 0.000 0.471 18 E N 0.355 120.568 120.200 0.022 0.000 2.474 18 E HA -0.026 4.324 4.350 0.000 0.000 0.194 18 E C 0.182 176.788 176.600 0.011 0.000 1.041 18 E CA 0.112 56.523 56.400 0.019 0.000 0.874 18 E CB 0.442 30.154 29.700 0.020 0.000 0.914 18 E HN 0.352 nan 8.360 nan 0.000 0.498 19 V N -1.198 118.722 119.914 0.010 0.000 2.495 19 V HA 0.327 4.447 4.120 0.000 0.000 0.298 19 V C 0.084 176.179 176.094 0.002 0.000 1.031 19 V CA -1.592 60.711 62.300 0.005 0.000 0.871 19 V CB 1.322 33.149 31.823 0.005 0.000 0.988 19 V HN 0.079 nan 8.190 nan 0.000 0.432 20 c N 7.970 126.567 118.600 -0.005 0.000 2.419 20 c HA 0.241 4.811 4.570 0.000 0.000 0.398 20 c C -0.489 173.601 174.090 -0.001 0.000 1.498 20 c CA 0.132 56.456 56.329 -0.008 0.000 1.494 20 c CB 0.152 42.652 42.510 -0.016 0.000 2.485 20 c HN 0.943 nan 8.230 nan 0.000 0.608 21 P HA -0.026 nan 4.420 nan 0.000 0.229 21 P C 1.205 178.508 177.300 0.004 0.000 1.160 21 P CA 0.855 63.959 63.100 0.006 0.000 0.777 21 P CB 0.060 31.767 31.700 0.011 0.000 0.814 22 V N -0.124 119.790 119.914 0.001 0.000 2.341 22 V HA -0.130 3.990 4.120 0.000 0.000 0.240 22 V C 2.491 178.584 176.094 -0.003 0.000 1.035 22 V CA 2.064 64.364 62.300 -0.000 0.000 1.033 22 V CB -1.326 30.496 31.823 -0.002 0.000 0.678 22 V HN 0.230 nan 8.190 nan 0.000 0.464 23 c N -0.421 118.175 118.600 -0.007 0.000 2.791 23 c HA 0.678 5.248 4.570 0.000 0.000 0.288 23 c C 2.126 176.212 174.090 -0.006 0.000 1.271 23 c CA 0.011 56.335 56.329 -0.008 0.000 1.726 23 c CB -0.048 42.454 42.510 -0.013 0.000 2.145 23 c HN 0.889 nan 8.230 nan 0.000 0.572 24 G N 0.589 109.386 108.800 -0.005 0.000 2.225 24 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 24 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 24 G C -0.098 174.800 174.900 -0.004 0.000 0.988 24 G CA 0.397 45.495 45.100 -0.003 0.000 0.625 24 G HN 0.548 nan 8.290 nan 0.000 0.527 25 E N 0.976 121.171 120.200 -0.008 0.000 2.422 25 E HA 0.251 4.601 4.350 0.000 0.000 0.260 25 E C 0.761 177.357 176.600 -0.007 0.000 1.108 25 E CA -0.056 56.340 56.400 -0.008 0.000 0.943 25 E CB 0.381 30.073 29.700 -0.014 0.000 0.961 25 E HN 0.235 nan 8.360 nan 0.000 0.443 26 K N 1.359 121.757 120.400 -0.003 0.000 2.350 26 K HA 0.086 4.406 4.320 0.000 0.000 0.279 26 K C 0.242 176.839 176.600 -0.005 0.000 1.027 26 K CA 0.025 56.312 56.287 0.000 0.000 0.969 26 K CB 0.456 32.960 32.500 0.005 0.000 0.954 26 K HN 0.620 nan 8.250 nan 0.000 0.474 27 T N 0.345 114.897 114.554 -0.003 0.000 2.934 27 T HA 0.498 4.848 4.350 0.000 0.000 0.283 27 T C -0.140 174.560 174.700 0.001 0.000 1.005 27 T CA -0.808 61.285 62.100 -0.011 0.000 1.041 27 T CB 1.357 70.219 68.868 -0.010 0.000 1.042 27 T HN 0.324 nan 8.240 nan 0.000 0.505 28 K N 1.163 121.559 120.400 -0.008 0.000 2.328 28 K HA 0.603 4.923 4.320 0.000 0.000 0.246 28 K C -0.731 175.882 176.600 0.022 0.000 0.955 28 K CA -1.068 55.227 56.287 0.013 0.000 0.817 28 K CB 2.184 34.691 32.500 0.011 0.000 1.208 28 K HN 0.436 nan 8.250 nan 0.000 0.432 29 V N 2.722 122.672 119.914 0.059 0.000 2.681 29 V HA -0.143 3.977 4.120 0.000 0.000 0.306 29 V C 1.334 177.463 176.094 0.059 0.000 1.077 29 V CA 0.869 63.226 62.300 0.095 0.000 1.224 29 V CB 0.619 32.530 31.823 0.148 0.000 0.879 29 V HN 1.064 nan 8.190 nan 0.000 0.494 30 A N 5.075 127.919 122.820 0.040 0.000 1.969 30 A HA -0.050 4.270 4.320 0.000 0.000 0.218 30 A C 1.061 178.552 177.584 -0.154 0.000 1.169 30 A CA 0.793 52.797 52.037 -0.054 0.000 0.635 30 A CB -0.403 18.602 19.000 0.009 0.000 0.810 30 A HN 0.886 nan 8.150 nan 0.000 0.445 31 H N 0.258 119.284 119.070 -0.073 0.000 2.615 31 H HA 0.311 4.867 4.556 -0.000 0.000 0.363 31 H C -2.225 173.074 175.328 -0.048 0.000 1.148 31 H CA -1.372 54.593 56.048 -0.139 0.000 1.401 31 H CB 0.087 29.602 29.762 -0.411 0.000 1.461 31 H HN 0.234 nan 8.280 nan 0.000 0.588 32 P HA 0.183 nan 4.420 nan 0.000 0.276 32 P C -2.316 175.055 177.300 0.119 0.000 1.244 32 P CA -1.381 61.770 63.100 0.085 0.000 0.801 32 P CB -0.233 31.503 31.700 0.061 0.000 1.006 33 P HA 0.194 nan 4.420 nan 0.000 0.272 33 P C -0.279 177.123 177.300 0.169 0.000 1.223 33 P CA -0.262 62.928 63.100 0.150 0.000 0.784 33 P CB 0.494 32.282 31.700 0.147 0.000 0.923 34 R N 1.083 121.681 120.500 0.164 0.000 2.643 34 R HA 0.388 4.728 4.340 0.000 0.000 0.270 34 R C -0.312 176.114 176.300 0.210 0.000 1.061 34 R CA -0.092 56.108 56.100 0.168 0.000 1.107 34 R CB 0.082 30.456 30.300 0.123 0.000 0.999 34 R HN 0.407 nan 8.270 nan 0.000 0.460 35 F N 0.358 120.340 119.950 0.054 0.000 2.522 35 F HA 0.356 4.883 4.527 0.000 0.000 0.324 35 F C -0.749 175.070 175.800 0.032 0.000 1.077 35 F CA -0.553 57.474 58.000 0.046 0.000 0.944 35 F CB 2.042 41.068 39.000 0.044 0.000 1.175 35 F HN 0.436 nan 8.300 nan 0.000 0.468 36 S N 6.407 121.626 115.700 -0.802 0.000 2.473 36 S HA 0.340 4.810 4.470 0.000 0.000 0.307 36 S C -2.174 171.971 174.600 -0.758 0.000 1.094 36 S CA -1.186 56.687 58.200 -0.546 0.000 1.070 36 S CB 1.813 64.800 63.200 -0.355 0.000 1.019 36 S HN 0.470 nan 8.310 nan 0.000 0.480 37 P HA -0.139 nan 4.420 nan 0.000 0.216 37 P C 0.747 177.963 177.300 -0.141 0.000 1.150 37 P CA 1.222 64.270 63.100 -0.088 0.000 0.843 37 P CB 0.147 31.848 31.700 0.000 0.000 0.787 38 E N -1.113 118.979 120.200 -0.180 0.000 2.152 38 E HA -0.093 4.257 4.350 0.000 0.000 0.192 38 E C 0.522 177.001 176.600 -0.202 0.000 0.983 38 E CA 0.582 56.889 56.400 -0.156 0.000 0.818 38 E CB -1.001 28.612 29.700 -0.146 0.000 0.758 38 E HN 0.122 nan 8.360 nan 0.000 0.467 39 D N -0.481 119.725 120.400 -0.322 0.000 2.802 39 D HA -0.133 4.507 4.640 0.000 0.000 0.229 39 D C -1.806 174.357 176.300 -0.229 0.000 1.203 39 D CA 0.330 54.145 54.000 -0.307 0.000 0.712 39 D CB -0.262 40.407 40.800 -0.218 0.000 0.973 39 D HN 0.104 nan 8.370 nan 0.000 0.407 40 P HA -0.169 nan 4.420 nan 0.000 0.216 40 P C 0.785 177.784 177.300 -0.503 0.000 1.150 40 P CA 1.475 64.230 63.100 -0.575 0.000 0.843 40 P CB -0.052 31.023 31.700 -1.041 0.000 0.787 41 Y N -2.674 117.669 120.300 0.072 0.000 2.612 41 Y HA 0.364 4.914 4.550 0.000 0.000 0.250 41 Y C 2.318 178.328 175.900 0.183 0.000 1.175 41 Y CA -0.350 57.855 58.100 0.174 0.000 1.205 41 Y CB -0.309 38.220 38.460 0.115 0.000 1.201 41 Y HN -0.109 nan 8.280 nan 0.000 0.532 42 G N 1.124 110.035 108.800 0.184 0.000 2.513 42 G HA2 -0.397 3.563 3.960 0.000 0.000 0.219 42 G HA3 -0.397 3.563 3.960 0.000 0.000 0.219 42 G C 1.451 176.428 174.900 0.128 0.000 1.160 42 G CA 1.542 46.735 45.100 0.156 0.000 0.767 42 G HN 0.534 nan 8.290 nan 0.000 0.571 43 E N -0.539 119.691 120.200 0.049 0.000 2.114 43 E HA -0.237 4.113 4.350 0.000 0.000 0.199 43 E C 2.121 178.603 176.600 -0.196 0.000 1.008 43 E CA 1.436 57.751 56.400 -0.142 0.000 0.810 43 E CB -0.285 29.221 29.700 -0.324 0.000 0.739 43 E HN 0.675 nan 8.360 nan 0.000 0.456 44 Y N -0.332 120.055 120.300 0.145 0.000 2.397 44 Y HA 0.089 4.639 4.550 -0.000 0.000 0.292 44 Y C 2.544 178.556 175.900 0.186 0.000 1.115 44 Y CA 0.931 59.112 58.100 0.136 0.000 1.208 44 Y CB -0.128 38.389 38.460 0.095 0.000 1.046 44 Y HN -0.030 nan 8.280 nan 0.000 0.552 45 R N 0.999 121.707 120.500 0.347 0.000 2.081 45 R HA -0.149 4.191 4.340 0.000 0.000 0.235 45 R C 2.090 178.641 176.300 0.420 0.000 1.131 45 R CA 1.404 57.749 56.100 0.408 0.000 0.960 45 R CB -0.132 30.383 30.300 0.358 0.000 0.856 45 R HN 0.233 nan 8.270 nan 0.000 0.436 46 R N -0.035 120.609 120.500 0.240 0.000 2.081 46 R HA -0.116 4.224 4.340 0.000 0.000 0.235 46 R C 2.541 178.907 176.300 0.110 0.000 1.131 46 R CA 1.761 57.942 56.100 0.135 0.000 0.960 46 R CB -0.288 30.054 30.300 0.071 0.000 0.856 46 R HN 0.220 nan 8.270 nan 0.000 0.436 47 R N -0.055 120.521 120.500 0.126 0.000 2.094 47 R HA -0.232 4.108 4.340 0.000 0.000 0.239 47 R C 2.048 178.453 176.300 0.174 0.000 1.137 47 R CA 2.116 58.284 56.100 0.114 0.000 0.943 47 R CB -0.476 29.892 30.300 0.112 0.000 0.850 47 R HN 0.347 nan 8.270 nan 0.000 0.433 48 W N 1.773 123.109 121.300 0.059 0.000 2.321 48 W HA -0.252 4.407 4.660 -0.000 0.000 0.306 48 W C 1.955 178.498 176.519 0.039 0.000 1.217 48 W CA 1.964 59.340 57.345 0.052 0.000 1.257 48 W CB -0.280 29.217 29.460 0.062 0.000 1.145 48 W HN 0.022 nan 8.180 nan 0.000 0.509 49 K N 0.100 120.366 120.400 -0.223 0.000 2.103 49 K HA -0.111 4.209 4.320 0.000 0.000 0.204 49 K C 2.334 178.749 176.600 -0.307 0.000 1.052 49 K CA 1.150 57.109 56.287 -0.547 0.000 0.945 49 K CB -0.237 32.068 32.500 -0.325 0.000 0.722 49 K HN 0.087 nan 8.250 nan 0.000 0.443 50 R N 0.553 120.968 120.500 -0.143 0.000 2.083 50 R HA -0.179 4.161 4.340 0.000 0.000 0.237 50 R C 2.266 178.503 176.300 -0.104 0.000 1.137 50 R CA 1.920 57.962 56.100 -0.096 0.000 0.951 50 R CB -0.185 30.090 30.300 -0.042 0.000 0.851 50 R HN 0.363 nan 8.270 nan 0.000 0.434 51 E N 0.366 120.510 120.200 -0.093 0.000 2.150 51 E HA -0.139 4.211 4.350 0.000 0.000 0.193 51 E C 1.755 178.287 176.600 -0.113 0.000 0.985 51 E CA 0.887 57.247 56.400 -0.067 0.000 0.814 51 E CB 0.221 29.918 29.700 -0.005 0.000 0.752 51 E HN 0.090 nan 8.360 nan 0.000 0.466 52 V N 0.841 120.615 119.914 -0.233 0.000 2.453 52 V HA -0.169 3.951 4.120 0.000 0.000 0.247 52 V C 1.934 177.922 176.094 -0.176 0.000 1.048 52 V CA 1.227 63.376 62.300 -0.251 0.000 1.049 52 V CB -0.162 31.363 31.823 -0.498 0.000 0.672 52 V HN 0.339 nan 8.190 nan 0.000 0.457 53 L N 0.488 121.607 121.223 -0.173 0.000 2.653 53 L HA 0.355 4.695 4.340 0.000 0.000 0.232 53 L C 1.635 178.457 176.870 -0.080 0.000 1.169 53 L CA 0.572 55.340 54.840 -0.119 0.000 0.951 53 L CB -0.562 41.425 42.059 -0.120 0.000 1.181 53 L HN 0.480 nan 8.230 nan 0.000 0.460 54 G N 0.934 109.691 108.800 -0.071 0.000 2.296 54 G HA2 -0.305 3.655 3.960 0.000 0.000 0.282 54 G HA3 -0.305 3.655 3.960 0.000 0.000 0.282 54 G C 0.551 175.427 174.900 -0.040 0.000 1.014 54 G CA 0.338 45.409 45.100 -0.047 0.000 0.812 54 G HN 0.374 nan 8.290 nan 0.000 0.508 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 61.278 61.300 -0.037 0.000 0.000 55 I CB 0.000 37.975 38.000 -0.041 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000