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 2wss_1_R DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDALKTEF KANAMKTSGS TIKIVKV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.945 176.094 -0.248 0.000 1.182 1 V CA 0.000 62.186 62.300 -0.190 0.000 1.235 1 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 2 A N 2.696 125.242 122.820 -0.456 0.000 2.726 2 A HA 0.867 5.187 4.320 -0.000 0.000 0.248 2 A C -0.114 177.211 177.584 -0.432 0.000 1.249 2 A CA 0.064 51.826 52.037 -0.458 0.000 0.846 2 A CB 0.617 19.236 19.000 -0.635 0.000 1.391 2 A HN 1.898 nan 8.150 nan 0.000 0.497 3 Y N -0.909 119.142 120.300 -0.414 0.000 2.477 3 Y HA 0.192 4.742 4.550 -0.000 0.000 0.303 3 Y C 0.781 176.668 175.900 -0.020 0.000 1.202 3 Y CA 0.445 58.454 58.100 -0.152 0.000 1.282 3 Y CB -0.097 38.359 38.460 -0.006 0.000 1.071 3 Y HN 0.615 nan 8.280 nan 0.000 0.510 4 W N -1.808 119.343 121.300 -0.249 0.000 2.576 4 W HA 0.408 5.068 4.660 -0.000 0.000 0.236 4 W C 0.789 177.262 176.519 -0.077 0.000 0.989 4 W CA -0.582 56.630 57.345 -0.221 0.000 1.254 4 W CB -0.329 28.934 29.460 -0.329 0.000 0.857 4 W HN -0.173 nan 8.180 nan 0.000 0.662 5 R N 1.617 121.944 120.500 -0.288 0.000 2.234 5 R HA 0.003 4.343 4.340 -0.000 0.000 0.102 5 R C 1.445 177.707 176.300 -0.063 0.000 0.560 5 R CA 1.249 57.270 56.100 -0.132 0.000 1.847 5 R CB -0.548 29.520 30.300 -0.385 0.000 0.534 5 R HN 0.059 nan 8.270 nan 0.000 0.684 6 Q N -2.285 117.472 119.800 -0.072 0.000 3.303 6 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 6 Q C 1.201 177.201 176.000 -0.001 0.000 2.771 6 Q CA 2.885 58.664 55.803 -0.039 0.000 0.261 6 Q CB -1.988 26.725 28.738 -0.041 0.000 0.203 6 Q HN 0.664 nan 8.270 nan 0.000 0.468 7 A N -0.318 122.515 122.820 0.021 0.000 1.968 7 A HA 0.475 4.795 4.320 -0.000 0.000 0.217 7 A C 1.446 179.053 177.584 0.038 0.000 1.169 7 A CA 1.839 53.895 52.037 0.031 0.000 0.638 7 A CB -0.291 18.733 19.000 0.040 0.000 0.812 7 A HN 1.769 nan 8.150 nan 0.000 0.446 8 G N -1.639 107.194 108.800 0.055 0.000 2.610 8 G HA2 0.138 4.098 3.960 -0.000 0.000 0.136 8 G HA3 0.138 4.098 3.960 -0.000 0.000 0.136 8 G C -0.735 174.217 174.900 0.086 0.000 1.070 8 G CA -0.069 45.069 45.100 0.063 0.000 0.812 8 G HN 0.833 nan 8.290 nan 0.000 0.495 9 L N 2.378 123.682 121.223 0.135 0.000 2.377 9 L HA 0.748 5.088 4.340 -0.000 0.000 0.270 9 L C 0.777 177.777 176.870 0.217 0.000 0.991 9 L CA -0.456 54.475 54.840 0.153 0.000 0.851 9 L CB 1.517 43.673 42.059 0.163 0.000 1.218 9 L HN 0.662 nan 8.230 nan 0.000 0.420 10 S N 2.827 118.613 115.700 0.144 0.000 2.572 10 S HA 0.005 4.475 4.470 -0.000 0.000 0.279 10 S C 1.241 175.903 174.600 0.104 0.000 1.341 10 S CA 0.006 58.300 58.200 0.157 0.000 1.043 10 S CB 0.188 63.452 63.200 0.106 0.000 0.887 10 S HN 0.669 nan 8.310 nan 0.000 0.516 11 Y N 3.225 123.508 120.300 -0.029 0.000 2.181 11 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 11 Y C 1.741 177.531 175.900 -0.182 0.000 1.179 11 Y CA 2.042 59.979 58.100 -0.271 0.000 1.179 11 Y CB -0.332 38.005 38.460 -0.206 0.000 0.973 11 Y HN 0.674 nan 8.280 nan 0.000 0.519 12 I N 0.259 120.921 120.570 0.153 0.000 2.065 12 I HA -0.433 3.737 4.170 -0.000 0.000 0.236 12 I C 2.488 178.589 176.117 -0.027 0.000 1.028 12 I CA 2.249 63.602 61.300 0.090 0.000 1.299 12 I CB -1.613 36.424 38.000 0.061 0.000 1.015 12 I HN 0.218 nan 8.210 nan 0.000 0.396 13 R N 0.251 120.723 120.500 -0.045 0.000 2.133 13 R HA -0.255 4.085 4.340 -0.000 0.000 0.247 13 R C 2.347 178.546 176.300 -0.168 0.000 1.151 13 R CA 1.626 57.678 56.100 -0.080 0.000 0.971 13 R CB -1.051 29.218 30.300 -0.051 0.000 0.866 13 R HN 0.456 nan 8.270 nan 0.000 0.447 14 Y N 0.289 120.302 120.300 -0.478 0.000 2.034 14 Y HA -0.264 4.286 4.550 -0.000 0.000 0.269 14 Y C 2.587 178.146 175.900 -0.568 0.000 1.125 14 Y CA 2.213 59.877 58.100 -0.727 0.000 1.097 14 Y CB -1.302 36.312 38.460 -1.410 0.000 0.978 14 Y HN 0.203 nan 8.280 nan 0.000 0.480 15 S N -0.330 115.245 115.700 -0.208 0.000 2.400 15 S HA -0.384 4.086 4.470 -0.000 0.000 0.234 15 S C 2.072 176.641 174.600 -0.051 0.000 1.049 15 S CA 2.114 60.270 58.200 -0.073 0.000 1.039 15 S CB -0.572 62.654 63.200 0.042 0.000 0.856 15 S HN 0.743 nan 8.310 nan 0.000 0.465 16 Q N 0.035 119.790 119.800 -0.076 0.000 1.942 16 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 16 Q C 2.165 178.114 176.000 -0.085 0.000 0.987 16 Q CA 2.011 57.778 55.803 -0.060 0.000 0.844 16 Q CB -0.244 28.463 28.738 -0.051 0.000 0.911 16 Q HN 0.619 nan 8.270 nan 0.000 0.423 17 I N 0.712 121.203 120.570 -0.131 0.000 2.502 17 I HA -0.309 3.861 4.170 -0.000 0.000 0.258 17 I C 2.310 178.345 176.117 -0.137 0.000 1.172 17 I CA 0.720 61.939 61.300 -0.135 0.000 1.430 17 I CB -1.853 36.044 38.000 -0.172 0.000 1.086 17 I HN 0.413 nan 8.210 nan 0.000 0.440 18 C N 1.714 120.919 119.300 -0.157 0.000 2.440 18 C HA -0.161 4.299 4.460 -0.000 0.000 0.282 18 C C 3.285 178.241 174.990 -0.058 0.000 1.223 18 C CA 1.263 60.214 59.018 -0.112 0.000 1.744 18 C CB -1.370 26.331 27.740 -0.066 0.000 2.061 18 C HN 0.636 nan 8.230 nan 0.000 0.456 19 A N 0.469 123.266 122.820 -0.038 0.000 1.940 19 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 19 A C 2.126 179.695 177.584 -0.024 0.000 1.190 19 A CA 2.416 54.440 52.037 -0.020 0.000 0.647 19 A CB -0.815 18.178 19.000 -0.012 0.000 0.821 19 A HN 0.735 nan 8.150 nan 0.000 0.457 20 K N -0.708 119.670 120.400 -0.036 0.000 2.589 20 K HA -0.025 4.295 4.320 -0.000 0.000 0.195 20 K C 1.478 178.062 176.600 -0.028 0.000 1.040 20 K CA 0.892 57.160 56.287 -0.031 0.000 0.950 20 K CB -0.237 32.239 32.500 -0.040 0.000 0.781 20 K HN 0.501 nan 8.250 nan 0.000 0.486 21 A N -0.594 122.208 122.820 -0.029 0.000 2.026 21 A HA 0.071 4.391 4.320 -0.000 0.000 0.201 21 A C 1.836 179.412 177.584 -0.013 0.000 1.318 21 A CA 0.039 52.062 52.037 -0.023 0.000 0.857 21 A CB 0.203 19.184 19.000 -0.030 0.000 0.939 21 A HN 0.097 nan 8.150 nan 0.000 0.476 22 V N 0.613 120.520 119.914 -0.011 0.000 2.427 22 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 22 V C 2.461 178.556 176.094 0.002 0.000 1.051 22 V CA 2.091 64.389 62.300 -0.004 0.000 1.048 22 V CB -0.931 30.891 31.823 -0.001 0.000 0.666 22 V HN 0.463 nan 8.190 nan 0.000 0.456 23 R N 0.162 120.663 120.500 0.002 0.000 2.115 23 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 23 R C 1.977 178.282 176.300 0.008 0.000 1.100 23 R CA 1.462 57.567 56.100 0.008 0.000 0.980 23 R CB -0.314 29.990 30.300 0.006 0.000 0.875 23 R HN 0.504 nan 8.270 nan 0.000 0.445 24 D N 0.545 120.946 120.400 0.001 0.000 2.264 24 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 24 D C 0.403 176.706 176.300 0.004 0.000 0.966 24 D CA 0.791 54.791 54.000 0.001 0.000 0.864 24 D CB 0.084 40.882 40.800 -0.004 0.000 0.933 24 D HN 0.152 nan 8.370 nan 0.000 0.499 25 A N 0.738 123.561 122.820 0.004 0.000 3.168 25 A HA 0.486 4.806 4.320 -0.000 0.000 0.260 25 A C -0.033 177.557 177.584 0.011 0.000 1.598 25 A CA -0.116 51.923 52.037 0.005 0.000 1.285 25 A CB -0.683 18.316 19.000 -0.001 0.000 1.149 25 A HN 0.111 nan 8.150 nan 0.000 0.630 26 L N -0.493 120.742 121.223 0.020 0.000 2.510 26 L HA 0.559 4.899 4.340 -0.000 0.000 0.252 26 L C 0.142 177.038 176.870 0.044 0.000 1.091 26 L CA -1.100 53.762 54.840 0.037 0.000 0.888 26 L CB 2.090 44.180 42.059 0.052 0.000 1.507 26 L HN 0.572 nan 8.230 nan 0.000 0.407 27 K N -1.775 118.666 120.400 0.069 0.000 1.966 27 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 27 K C 0.016 176.654 176.600 0.063 0.000 1.033 27 K CA -0.478 55.847 56.287 0.063 0.000 1.000 27 K CB 0.811 33.352 32.500 0.070 0.000 1.778 27 K HN 0.376 nan 8.250 nan 0.000 0.750 28 T N -0.117 114.468 114.554 0.051 0.000 3.037 28 T HA -0.012 4.338 4.350 -0.000 0.000 0.252 28 T C 1.424 176.125 174.700 0.001 0.000 1.073 28 T CA 0.701 62.815 62.100 0.022 0.000 1.091 28 T CB 0.043 68.916 68.868 0.009 0.000 0.935 28 T HN 0.613 nan 8.240 nan 0.000 0.488 29 E N 0.092 120.313 120.200 0.035 0.000 2.152 29 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 29 E C -0.691 175.746 176.600 -0.272 0.000 0.983 29 E CA 0.700 57.067 56.400 -0.055 0.000 0.818 29 E CB 0.197 29.957 29.700 0.100 0.000 0.758 29 E HN 0.423 nan 8.360 nan 0.000 0.467 30 F N -0.367 119.583 119.950 -0.000 0.000 2.716 30 F HA 0.296 4.823 4.527 -0.000 0.000 0.354 30 F C 0.496 176.296 175.800 -0.001 0.000 1.168 30 F CA -0.631 57.369 58.000 -0.000 0.000 1.045 30 F CB 1.836 40.837 39.000 0.000 0.000 1.311 30 F HN -0.187 nan 8.300 nan 0.000 0.477 31 K N 1.351 121.809 120.400 0.096 0.000 2.014 31 K HA 0.263 4.583 4.320 -0.000 0.000 0.138 31 K C 1.058 177.673 176.600 0.024 0.000 2.057 31 K CA 0.874 57.199 56.287 0.062 0.000 1.047 31 K CB -0.399 32.130 32.500 0.048 0.000 2.102 31 K HN 0.377 nan 8.250 nan 0.000 0.436 32 A N 0.957 123.774 122.820 -0.005 0.000 2.259 32 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 32 A C 1.140 178.722 177.584 -0.004 0.000 1.178 32 A CA 1.346 53.372 52.037 -0.019 0.000 0.734 32 A CB -0.591 18.379 19.000 -0.051 0.000 0.774 32 A HN 0.487 nan 8.150 nan 0.000 0.481 33 N N -1.568 117.141 118.700 0.015 0.000 2.210 33 N HA 0.176 4.916 4.740 -0.000 0.000 0.203 33 N C 1.392 176.917 175.510 0.025 0.000 1.175 33 N CA 0.728 53.791 53.050 0.021 0.000 0.894 33 N CB 0.467 38.975 38.487 0.035 0.000 1.041 33 N HN 0.423 nan 8.380 nan 0.000 0.506 34 A N 0.748 123.585 122.820 0.028 0.000 2.115 34 A HA 0.134 4.454 4.320 -0.000 0.000 0.211 34 A C 2.029 179.622 177.584 0.015 0.000 1.169 34 A CA 0.298 52.350 52.037 0.025 0.000 0.787 34 A CB -0.070 18.949 19.000 0.032 0.000 0.858 34 A HN 0.058 nan 8.150 nan 0.000 0.474 35 M N -0.383 119.225 119.600 0.013 0.000 2.134 35 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 35 M C 1.949 178.252 176.300 0.005 0.000 1.076 35 M CA 1.358 56.662 55.300 0.007 0.000 1.143 35 M CB -0.433 32.169 32.600 0.004 0.000 1.346 35 M HN 0.090 nan 8.290 nan 0.000 0.421 36 K N 0.276 120.679 120.400 0.005 0.000 2.020 36 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 36 K C 0.713 177.315 176.600 0.005 0.000 1.050 36 K CA 1.454 57.743 56.287 0.003 0.000 0.929 36 K CB -0.615 31.886 32.500 0.002 0.000 0.714 36 K HN 0.382 nan 8.250 nan 0.000 0.443 37 T N 0.937 115.496 114.554 0.008 0.000 2.726 37 T HA 0.123 4.473 4.350 -0.000 0.000 0.294 37 T C -0.225 174.478 174.700 0.006 0.000 1.013 37 T CA 0.252 62.357 62.100 0.008 0.000 0.996 37 T CB 0.889 69.764 68.868 0.012 0.000 1.016 37 T HN 0.561 nan 8.240 nan 0.000 0.529 38 S N -1.338 114.366 115.700 0.006 0.000 3.223 38 S HA 0.303 4.773 4.470 -0.000 0.000 0.856 38 S C -0.228 174.373 174.600 0.002 0.000 1.079 38 S CA -0.255 57.947 58.200 0.003 0.000 1.166 38 S CB -1.569 61.633 63.200 0.002 0.000 0.818 38 S HN 2.530 nan 8.310 nan 0.000 0.256 39 G N 0.810 109.611 108.800 0.001 0.000 2.312 39 G HA2 0.532 4.492 3.960 -0.000 0.000 0.347 39 G HA3 0.532 4.492 3.960 -0.000 0.000 0.347 39 G C -0.296 174.604 174.900 0.000 0.000 1.564 39 G CA 0.127 45.227 45.100 -0.000 0.000 0.981 39 G HN 2.303 nan 8.290 nan 0.000 0.678 40 S N -0.527 115.173 115.700 -0.000 0.000 2.438 40 S HA 0.369 4.839 4.470 -0.000 0.000 0.227 40 S C 1.077 175.678 174.600 0.001 0.000 1.265 40 S CA 0.468 58.669 58.200 0.000 0.000 1.265 40 S CB 0.435 63.635 63.200 -0.000 0.000 0.987 40 S HN 0.929 nan 8.310 nan 0.000 0.502 41 T N 2.598 117.152 114.554 0.001 0.000 3.440 41 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 41 T C 0.618 175.319 174.700 0.001 0.000 1.188 41 T CA 0.351 62.452 62.100 0.001 0.000 1.020 41 T CB -0.759 68.110 68.868 0.001 0.000 0.963 41 T HN 0.506 nan 8.240 nan 0.000 0.556 42 I N 0.647 121.218 120.570 0.002 0.000 2.783 42 I HA 0.569 4.739 4.170 -0.000 0.000 0.312 42 I C 0.350 176.468 176.117 0.002 0.000 0.988 42 I CA -1.287 60.014 61.300 0.002 0.000 1.182 42 I CB 1.329 39.330 38.000 0.003 0.000 1.368 42 I HN -0.086 nan 8.210 nan 0.000 0.511 43 K N 2.226 122.627 120.400 0.002 0.000 2.316 43 K HA 0.667 4.987 4.320 -0.000 0.000 0.234 43 K C -0.992 175.610 176.600 0.003 0.000 1.054 43 K CA -0.508 55.780 56.287 0.002 0.000 0.879 43 K CB 1.461 33.962 32.500 0.002 0.000 1.252 43 K HN 0.374 nan 8.250 nan 0.000 0.471 44 I N 2.794 123.366 120.570 0.003 0.000 2.750 44 I HA 0.217 4.387 4.170 -0.000 0.000 0.279 44 I C -0.825 175.294 176.117 0.003 0.000 1.206 44 I CA -0.589 60.713 61.300 0.003 0.000 1.101 44 I CB 0.756 38.759 38.000 0.004 0.000 1.431 44 I HN 0.187 nan 8.210 nan 0.000 0.551 45 V N 6.971 126.887 119.914 0.003 0.000 2.455 45 V HA 0.238 4.358 4.120 -0.000 0.000 0.273 45 V C 1.254 177.349 176.094 0.003 0.000 1.045 45 V CA -0.068 62.234 62.300 0.003 0.000 0.976 45 V CB 1.123 32.947 31.823 0.002 0.000 0.993 45 V HN 0.641 nan 8.190 nan 0.000 0.475 46 K N 4.139 124.540 120.400 0.003 0.000 2.564 46 K HA 0.242 4.562 4.320 -0.000 0.000 0.201 46 K C -0.032 176.569 176.600 0.003 0.000 1.086 46 K CA -0.292 55.997 56.287 0.003 0.000 1.062 46 K CB 0.102 32.604 32.500 0.003 0.000 0.849 46 K HN 0.352 nan 8.250 nan 0.000 0.529 47 V N 0.000 119.915 119.914 0.002 0.000 0.000 47 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 47 V CA 0.000 62.301 62.300 0.002 0.000 0.000 47 V CB 0.000 31.824 31.823 0.002 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000