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 2wb1_1_P DATA FIRST_RESID 6 DATA SEQUENCE CGKCWKTFTD EQLKVLPGVR CPYCGYKIIF MVRKPTIKIV KAI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 175.024 174.990 0.056 0.000 1.270 6 C CA 0.000 59.047 59.018 0.048 0.000 1.963 6 C CB 0.000 27.762 27.740 0.036 0.000 2.134 7 G N 0.885 109.729 108.800 0.073 0.000 2.402 7 G HA2 0.443 4.403 3.960 -0.001 0.000 0.301 7 G HA3 0.443 4.403 3.960 -0.001 0.000 0.301 7 G C -1.833 173.127 174.900 0.099 0.000 1.615 7 G CA -0.420 44.729 45.100 0.082 0.000 0.889 7 G HN 0.075 nan 8.290 nan 0.000 0.647 8 K N -0.863 119.609 120.400 0.121 0.000 2.349 8 K HA 0.831 5.151 4.320 -0.001 0.000 0.243 8 K C -0.992 175.598 176.600 -0.018 0.000 1.058 8 K CA -0.749 55.597 56.287 0.098 0.000 0.871 8 K CB 2.458 35.084 32.500 0.211 0.000 1.337 8 K HN 0.777 nan 8.250 nan 0.000 0.469 9 C N -0.054 119.153 119.300 -0.154 0.000 3.090 9 C HA 0.533 4.993 4.460 -0.001 0.000 0.305 9 C C -1.252 173.533 174.990 -0.343 0.000 1.292 9 C CA -0.795 58.131 59.018 -0.155 0.000 1.482 9 C CB 0.627 28.358 27.740 -0.015 0.000 1.897 9 C HN 0.945 nan 8.230 nan 0.000 0.469 10 W N 4.703 125.845 121.300 -0.264 0.000 2.264 10 W HA 0.358 5.018 4.660 -0.001 0.000 0.331 10 W C 1.263 177.617 176.519 -0.276 0.000 1.364 10 W CA 0.814 57.995 57.345 -0.275 0.000 1.253 10 W CB 0.368 29.758 29.460 -0.118 0.000 1.215 10 W HN 0.990 nan 8.180 nan 0.000 0.561 11 K N 0.865 120.722 120.400 -0.905 0.000 7.382 11 K HA -0.280 4.040 4.320 -0.001 0.000 0.476 11 K C 0.599 177.098 176.600 -0.167 0.000 0.371 11 K CA 2.404 58.304 56.287 -0.645 0.000 1.942 11 K CB -2.006 29.875 32.500 -1.031 0.000 0.717 11 K HN 0.721 nan 8.250 nan 0.000 0.835 12 T N -0.159 114.289 114.554 -0.175 0.000 3.145 12 T HA 0.553 4.902 4.350 -0.001 0.000 0.348 12 T C 0.304 175.011 174.700 0.012 0.000 1.299 12 T CA -0.558 61.541 62.100 -0.001 0.000 1.037 12 T CB -0.727 68.152 68.868 0.019 0.000 1.122 12 T HN 0.059 nan 8.240 nan 0.000 0.600 13 F N 2.912 122.863 119.950 0.001 0.000 2.677 13 F HA 0.202 4.729 4.527 -0.000 0.000 0.358 13 F C 1.039 176.864 175.800 0.041 0.000 1.266 13 F CA -0.370 57.656 58.000 0.042 0.000 1.262 13 F CB -0.839 38.182 39.000 0.035 0.000 1.684 13 F HN 0.439 nan 8.300 nan 0.000 0.671 14 T N 0.181 114.817 114.554 0.136 0.000 2.749 14 T HA 0.223 4.572 4.350 -0.001 0.000 0.287 14 T C -0.315 174.439 174.700 0.091 0.000 0.970 14 T CA -1.042 61.120 62.100 0.103 0.000 0.980 14 T CB 0.777 69.692 68.868 0.077 0.000 0.924 14 T HN 0.072 nan 8.240 nan 0.000 0.456 15 D N 3.393 123.845 120.400 0.085 0.000 2.425 15 D HA 0.255 4.894 4.640 -0.001 0.000 0.247 15 D C 0.444 176.777 176.300 0.056 0.000 1.147 15 D CA -0.040 54.005 54.000 0.074 0.000 0.879 15 D CB 0.641 41.479 40.800 0.064 0.000 1.179 15 D HN 0.752 nan 8.370 nan 0.000 0.456 16 E N 0.488 120.720 120.200 0.053 0.000 2.278 16 E HA 0.325 4.674 4.350 -0.001 0.000 0.272 16 E C -0.713 175.909 176.600 0.036 0.000 0.890 16 E CA -1.213 55.212 56.400 0.042 0.000 0.770 16 E CB 1.353 31.078 29.700 0.043 0.000 1.212 16 E HN -0.005 nan 8.360 nan 0.000 0.415 17 Q N 2.336 122.154 119.800 0.030 0.000 2.540 17 Q HA 0.042 4.382 4.340 -0.001 0.000 0.256 17 Q C 0.330 176.343 176.000 0.023 0.000 1.084 17 Q CA 0.304 56.122 55.803 0.025 0.000 0.956 17 Q CB 0.690 29.441 28.738 0.021 0.000 1.303 17 Q HN 0.880 nan 8.270 nan 0.000 0.509 18 L N 1.264 122.499 121.223 0.020 0.000 2.651 18 L HA -0.099 4.240 4.340 -0.001 0.000 0.236 18 L C 0.407 177.286 176.870 0.014 0.000 1.173 18 L CA 0.695 55.545 54.840 0.016 0.000 0.843 18 L CB -0.347 41.721 42.059 0.015 0.000 0.964 18 L HN 0.265 nan 8.230 nan 0.000 0.454 19 K N 1.644 122.053 120.400 0.015 0.000 2.183 19 K HA 0.287 4.606 4.320 -0.001 0.000 0.272 19 K C -0.607 176.001 176.600 0.014 0.000 1.113 19 K CA -0.057 56.239 56.287 0.014 0.000 0.949 19 K CB 0.443 32.951 32.500 0.014 0.000 1.365 19 K HN -0.046 nan 8.250 nan 0.000 0.420 20 V N 1.218 121.139 119.914 0.011 0.000 2.588 20 V HA 0.667 4.786 4.120 -0.001 0.000 0.304 20 V C -0.636 175.461 176.094 0.006 0.000 1.042 20 V CA -1.057 61.248 62.300 0.008 0.000 0.877 20 V CB 2.461 34.287 31.823 0.004 0.000 0.996 20 V HN 0.417 nan 8.190 nan 0.000 0.425 21 L N 6.533 127.760 121.223 0.006 0.000 2.641 21 L HA 0.660 4.999 4.340 -0.001 0.000 0.261 21 L C -2.218 174.655 176.870 0.004 0.000 0.926 21 L CA -0.697 54.145 54.840 0.004 0.000 0.917 21 L CB 2.728 44.791 42.059 0.006 0.000 1.361 21 L HN 0.778 nan 8.230 nan 0.000 0.417 22 P HA 0.321 nan 4.420 nan 0.000 0.259 22 P C 0.394 177.689 177.300 -0.008 0.000 1.233 22 P CA 0.292 63.390 63.100 -0.003 0.000 0.827 22 P CB 1.216 32.914 31.700 -0.004 0.000 1.154 23 G N -0.139 108.655 108.800 -0.011 0.000 3.122 23 G HA2 0.410 4.370 3.960 -0.001 0.000 0.180 23 G HA3 0.410 4.370 3.960 -0.001 0.000 0.180 23 G C -1.116 173.770 174.900 -0.023 0.000 1.279 23 G CA -0.277 44.812 45.100 -0.019 0.000 0.987 23 G HN -0.023 nan 8.290 nan 0.000 0.589 24 V N 1.338 121.232 119.914 -0.035 0.000 2.205 24 V HA 0.574 4.694 4.120 -0.001 0.000 0.263 24 V C -0.064 175.993 176.094 -0.062 0.000 1.138 24 V CA -0.470 61.803 62.300 -0.044 0.000 1.059 24 V CB -1.049 30.744 31.823 -0.051 0.000 1.232 24 V HN 0.593 nan 8.190 nan 0.000 0.469 25 R N 2.728 123.201 120.500 -0.045 0.000 2.885 25 R HA 0.548 4.887 4.340 -0.001 0.000 0.260 25 R C -1.171 175.119 176.300 -0.018 0.000 1.107 25 R CA -0.655 55.417 56.100 -0.048 0.000 0.978 25 R CB 1.609 31.888 30.300 -0.035 0.000 1.227 25 R HN 0.450 nan 8.270 nan 0.000 0.473 26 C N 2.324 121.627 119.300 0.005 0.000 2.285 26 C HA 0.479 4.939 4.460 -0.001 0.000 0.335 26 C C -2.282 172.742 174.990 0.058 0.000 1.267 26 C CA -2.048 56.992 59.018 0.037 0.000 1.762 26 C CB 0.038 27.817 27.740 0.066 0.000 2.365 26 C HN 0.421 nan 8.230 nan 0.000 0.527 27 P HA 0.105 nan 4.420 nan 0.000 0.265 27 P C -0.649 176.761 177.300 0.182 0.000 1.222 27 P CA 0.793 63.952 63.100 0.098 0.000 0.767 27 P CB -0.283 31.465 31.700 0.080 0.000 0.801 28 Y N 1.750 122.063 120.300 0.022 0.000 2.994 28 Y HA -0.331 4.218 4.550 -0.001 0.000 0.168 28 Y C 0.289 176.207 175.900 0.030 0.000 1.648 28 Y CA 0.269 58.383 58.100 0.023 0.000 0.924 28 Y CB -1.579 36.892 38.460 0.017 0.000 1.415 28 Y HN 0.499 nan 8.280 nan 0.000 0.391 29 C N -0.567 118.730 119.300 -0.005 0.000 3.284 29 C HA 0.517 4.977 4.460 -0.001 0.000 0.460 29 C C 1.760 176.754 174.990 0.007 0.000 1.398 29 C CA 0.358 59.398 59.018 0.036 0.000 2.314 29 C CB 0.708 28.517 27.740 0.116 0.000 2.865 29 C HN 1.596 nan 8.230 nan 0.000 0.490 30 G N 0.175 108.988 108.800 0.022 0.000 2.182 30 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 30 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 30 G C -0.505 174.496 174.900 0.168 0.000 1.042 30 G CA 0.737 45.863 45.100 0.043 0.000 0.775 30 G HN 0.628 nan 8.290 nan 0.000 0.501 31 Y N -1.023 119.263 120.300 -0.023 0.000 2.562 31 Y HA 0.626 5.176 4.550 -0.001 0.000 0.345 31 Y C 0.763 176.637 175.900 -0.044 0.000 1.045 31 Y CA -1.526 56.562 58.100 -0.020 0.000 1.028 31 Y CB 1.405 39.878 38.460 0.023 0.000 1.297 31 Y HN -0.092 nan 8.280 nan 0.000 0.463 32 K N 2.718 122.638 120.400 -0.799 0.000 2.370 32 K HA 0.277 4.596 4.320 -0.001 0.000 0.194 32 K C -0.595 175.692 176.600 -0.522 0.000 1.070 32 K CA 0.233 56.202 56.287 -0.529 0.000 0.998 32 K CB 0.709 32.962 32.500 -0.413 0.000 0.911 32 K HN 0.414 nan 8.250 nan 0.000 0.533 33 I N 2.260 122.377 120.570 -0.756 0.000 2.322 33 I HA 0.182 4.351 4.170 -0.001 0.000 0.292 33 I C -0.240 175.643 176.117 -0.389 0.000 1.060 33 I CA 0.027 61.039 61.300 -0.480 0.000 1.309 33 I CB 0.786 38.534 38.000 -0.420 0.000 1.415 33 I HN 0.010 nan 8.210 nan 0.000 0.492 34 I N 6.995 127.342 120.570 -0.371 0.000 2.468 34 I HA 0.453 4.622 4.170 -0.001 0.000 0.285 34 I C -0.938 175.035 176.117 -0.239 0.000 1.039 34 I CA -0.463 60.668 61.300 -0.281 0.000 1.074 34 I CB 0.707 38.634 38.000 -0.122 0.000 1.228 34 I HN 0.264 nan 8.210 nan 0.000 0.436 35 F N 6.532 126.491 119.950 0.014 0.000 2.378 35 F HA 0.364 4.891 4.527 -0.000 0.000 0.319 35 F C 0.568 176.384 175.800 0.028 0.000 1.155 35 F CA -0.606 57.410 58.000 0.026 0.000 1.157 35 F CB 1.026 40.054 39.000 0.046 0.000 1.252 35 F HN 0.366 nan 8.300 nan 0.000 0.550 36 M N 2.337 122.083 119.600 0.243 0.000 2.264 36 M HA 0.427 4.907 4.480 -0.001 0.000 0.352 36 M C -0.977 175.400 176.300 0.129 0.000 1.173 36 M CA -0.578 54.806 55.300 0.141 0.000 1.075 36 M CB 1.454 34.113 32.600 0.097 0.000 1.621 36 M HN 0.455 nan 8.290 nan 0.000 0.457 37 V N 4.986 124.963 119.914 0.105 0.000 3.083 37 V HA 0.354 4.474 4.120 -0.001 0.000 0.306 37 V C 0.205 176.334 176.094 0.059 0.000 1.077 37 V CA -0.520 61.835 62.300 0.091 0.000 1.073 37 V CB 1.510 33.389 31.823 0.093 0.000 1.081 37 V HN 0.916 nan 8.190 nan 0.000 0.474 38 R N 3.443 123.972 120.500 0.047 0.000 2.522 38 R HA 0.079 4.418 4.340 -0.001 0.000 0.284 38 R C 0.208 176.525 176.300 0.027 0.000 1.032 38 R CA -0.144 55.974 56.100 0.030 0.000 1.049 38 R CB 0.152 30.465 30.300 0.021 0.000 0.956 38 R HN 0.712 nan 8.270 nan 0.000 0.422 39 K N 5.790 126.204 120.400 0.023 0.000 2.511 39 K HA -0.063 4.256 4.320 -0.001 0.000 0.277 39 K C -1.397 175.213 176.600 0.016 0.000 1.025 39 K CA -0.712 55.586 56.287 0.019 0.000 1.112 39 K CB 0.638 33.147 32.500 0.015 0.000 0.859 39 K HN 0.490 nan 8.250 nan 0.000 0.485 40 P HA -0.048 nan 4.420 nan 0.000 0.242 40 P C -0.450 176.857 177.300 0.010 0.000 1.197 40 P CA 0.443 63.551 63.100 0.014 0.000 0.765 40 P CB 0.062 31.771 31.700 0.015 0.000 0.936 41 T N 1.129 115.689 114.554 0.010 0.000 2.913 41 T HA 0.235 4.585 4.350 -0.001 0.000 0.297 41 T C 0.621 175.324 174.700 0.006 0.000 1.029 41 T CA -0.573 61.532 62.100 0.007 0.000 1.104 41 T CB 1.018 69.890 68.868 0.007 0.000 0.964 41 T HN -0.042 nan 8.240 nan 0.000 0.532 42 I N 2.734 123.307 120.570 0.005 0.000 2.662 42 I HA 0.048 4.218 4.170 -0.001 0.000 0.285 42 I C 0.208 176.327 176.117 0.003 0.000 1.161 42 I CA 0.199 61.501 61.300 0.003 0.000 1.415 42 I CB 0.097 38.099 38.000 0.003 0.000 1.385 42 I HN 0.325 nan 8.210 nan 0.000 0.552 43 K N 8.035 128.436 120.400 0.002 0.000 2.182 43 K HA 0.452 4.772 4.320 -0.001 0.000 0.262 43 K C -0.921 175.679 176.600 0.001 0.000 0.957 43 K CA -0.719 55.569 56.287 0.002 0.000 0.842 43 K CB 2.053 34.554 32.500 0.002 0.000 1.099 43 K HN 0.447 nan 8.250 nan 0.000 0.438 44 I N 2.544 123.115 120.570 0.001 0.000 2.337 44 I HA 0.161 4.330 4.170 -0.001 0.000 0.285 44 I C -0.164 175.953 176.117 0.000 0.000 1.041 44 I CA -0.732 60.569 61.300 0.001 0.000 1.199 44 I CB 1.131 39.132 38.000 0.001 0.000 1.370 44 I HN 0.037 nan 8.210 nan 0.000 0.470 45 V N 5.962 125.876 119.914 -0.000 0.000 2.481 45 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 45 V C 0.368 176.462 176.094 -0.001 0.000 1.042 45 V CA -0.947 61.352 62.300 -0.001 0.000 0.928 45 V CB 1.463 33.286 31.823 -0.001 0.000 0.986 45 V HN 0.580 nan 8.190 nan 0.000 0.462 46 K N 2.595 122.994 120.400 -0.001 0.000 2.143 46 K HA 0.635 4.955 4.320 -0.001 0.000 0.272 46 K C 0.187 176.786 176.600 -0.001 0.000 1.001 46 K CA -0.339 55.948 56.287 -0.001 0.000 0.915 46 K CB 1.344 33.843 32.500 -0.000 0.000 1.047 46 K HN 0.798 nan 8.250 nan 0.000 0.458 47 A N 4.591 127.411 122.820 -0.001 0.000 3.118 47 A HA 0.222 4.542 4.320 -0.001 0.000 0.256 47 A C 0.051 177.635 177.584 -0.001 0.000 1.667 47 A CA -0.328 51.708 52.037 -0.001 0.000 1.338 47 A CB -0.878 18.121 19.000 -0.001 0.000 1.127 47 A HN 0.641 nan 8.150 nan 0.000 0.634 48 I N 0.000 120.569 120.570 -0.001 0.000 2.984 48 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 48 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 48 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494