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 2pvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLE 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 M HA 0.000 4.503 4.480 0.038 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 0.446 120.902 120.400 0.093 0.000 2.139 2 K HA 0.375 4.702 4.320 0.011 0.000 0.243 2 K C -1.658 175.028 176.600 0.142 0.000 0.983 2 K CA -2.007 54.329 56.287 0.083 0.000 0.890 2 K CB 1.631 34.197 32.500 0.109 0.000 1.090 2 K HN 0.171 8.806 8.250 0.135 -0.304 0.445 3 K N -0.710 119.713 120.400 0.039 0.000 2.318 3 K HA 0.811 5.446 4.320 0.225 -0.180 0.249 3 K C -0.952 175.654 176.600 0.010 0.000 0.942 3 K CA -1.283 55.067 56.287 0.105 0.000 0.808 3 K CB 3.901 36.403 32.500 0.004 0.000 1.189 3 K HN 0.158 8.368 8.250 -0.067 0.000 0.428 4 W N 0.665 122.011 121.300 0.077 0.000 2.883 4 W HA 0.428 5.245 4.660 0.006 -0.153 0.335 4 W C -1.479 175.189 176.519 0.248 0.000 1.083 4 W CA -0.921 56.480 57.345 0.092 0.000 1.233 4 W CB 3.419 32.847 29.460 -0.053 0.000 1.412 4 W HN 0.698 9.184 8.180 0.510 0.000 0.490 5 V N 1.923 122.032 119.914 0.326 0.000 2.483 5 V HA 0.597 5.001 4.120 0.204 -0.162 0.295 5 V C -1.771 174.278 176.094 -0.076 0.000 1.035 5 V CA -2.854 59.543 62.300 0.162 0.000 0.896 5 V CB 3.164 35.006 31.823 0.031 0.000 0.986 5 V HN 0.768 9.091 8.190 0.222 0.000 0.447 6 C N 9.608 128.697 119.300 -0.353 0.000 2.657 6 C HA 0.017 3.532 4.460 -1.575 0.000 0.404 6 C C 1.566 176.363 174.990 -0.321 0.000 1.369 6 C CA -0.361 58.159 59.018 -0.829 0.000 1.665 6 C CB -1.368 26.067 27.740 -0.507 0.000 2.453 6 C HN 0.707 8.897 8.230 -0.067 0.000 0.599 7 T N 8.972 123.369 114.554 -0.263 0.000 3.160 7 T HA -0.132 4.165 4.350 -0.088 0.000 0.257 7 T C 0.345 174.997 174.700 -0.080 0.000 1.147 7 T CA 2.483 64.516 62.100 -0.111 0.000 1.064 7 T CB -0.496 68.336 68.868 -0.059 0.000 0.949 7 T HN 0.534 8.575 8.240 -0.331 0.000 0.526 8 V N 2.140 121.994 119.914 -0.100 0.000 2.436 8 V HA -0.004 4.095 4.120 -0.036 0.000 0.240 8 V C 0.874 176.949 176.094 -0.032 0.000 1.040 8 V CA 1.983 64.253 62.300 -0.051 0.000 1.052 8 V CB 0.582 32.380 31.823 -0.042 0.000 0.707 8 V HN -0.166 7.863 8.190 -0.158 0.066 0.469 9 C N -4.242 115.042 119.300 -0.027 0.000 3.392 9 C HA 0.468 4.935 4.460 0.011 0.000 0.301 9 C C 0.981 175.997 174.990 0.043 0.000 1.354 9 C CA -1.029 57.998 59.018 0.016 0.000 1.732 9 C CB 2.817 30.579 27.740 0.037 0.000 2.269 9 C HN -0.251 7.948 8.230 -0.053 0.000 0.673 10 G N 2.129 110.945 108.800 0.026 0.000 2.176 10 G HA2 -0.411 3.620 3.960 0.010 0.000 0.253 10 G HA3 -0.411 3.573 3.960 0.040 0.000 0.253 10 G C -0.946 174.018 174.900 0.105 0.000 0.979 10 G CA 0.042 45.167 45.100 0.041 0.000 0.641 10 G HN -0.190 8.091 8.290 -0.016 0.000 0.530 11 Y N 1.564 121.900 120.300 0.061 0.000 2.811 11 Y HA -0.279 4.356 4.550 0.141 0.000 0.334 11 Y C -1.142 174.910 175.900 0.254 0.000 1.247 11 Y CA 0.454 58.651 58.100 0.162 0.000 1.526 11 Y CB 0.941 39.538 38.460 0.230 0.000 1.284 11 Y HN -0.824 7.545 8.280 0.259 0.066 0.586 12 I N 7.635 127.888 120.570 -0.528 0.000 2.304 12 I HA 0.151 4.495 4.170 -0.009 -0.180 0.291 12 I C -0.520 175.270 176.117 -0.544 0.000 1.018 12 I CA -1.918 59.191 61.300 -0.317 0.000 1.260 12 I CB -0.580 37.312 38.000 -0.180 0.000 1.390 12 I HN 0.118 7.958 8.210 -0.617 0.000 0.475 13 Y N 9.865 130.180 120.300 0.025 0.000 2.486 13 Y HA -0.133 4.535 4.550 0.196 0.000 0.348 13 Y C -2.356 173.640 175.900 0.160 0.000 1.000 13 Y CA -0.648 57.583 58.100 0.218 0.000 1.253 13 Y CB 1.171 39.842 38.460 0.351 0.000 1.140 13 Y HN 0.414 9.005 8.280 0.519 0.000 0.526 14 D N 9.086 129.157 120.400 -0.549 0.000 2.373 14 D HA 0.217 4.742 4.640 -0.191 0.000 0.227 14 D C 0.022 175.952 176.300 -0.617 0.000 1.091 14 D CA -2.236 51.534 54.000 -0.384 0.000 0.840 14 D CB 1.314 41.986 40.800 -0.213 0.000 1.060 14 D HN 0.297 8.327 8.370 -0.568 0.000 0.502 15 E N 6.672 126.671 120.200 -0.336 0.000 2.118 15 E HA -0.423 3.763 4.350 -0.273 0.000 0.195 15 E C 1.704 178.226 176.600 -0.130 0.000 0.992 15 E CA 3.028 59.322 56.400 -0.178 0.000 0.804 15 E CB 0.116 29.873 29.700 0.095 0.000 0.741 15 E HN 0.187 8.476 8.360 -0.119 0.000 0.458 16 D N -2.313 118.026 120.400 -0.101 0.000 2.178 16 D HA -0.218 4.400 4.640 -0.037 0.000 0.201 16 D C 1.079 177.337 176.300 -0.070 0.000 0.980 16 D CA 2.954 56.918 54.000 -0.061 0.000 0.842 16 D CB -0.222 40.551 40.800 -0.043 0.000 0.948 16 D HN -0.464 8.045 8.370 -0.098 -0.197 0.472 17 A N -2.968 119.781 122.820 -0.118 0.000 2.030 17 A HA 0.027 4.324 4.320 -0.038 0.000 0.215 17 A C 0.611 178.164 177.584 -0.052 0.000 1.164 17 A CA 0.382 52.374 52.037 -0.075 0.000 0.697 17 A CB 0.757 19.715 19.000 -0.071 0.000 0.827 17 A HN -0.468 7.449 8.150 -0.173 0.129 0.457 18 G N 0.135 108.856 108.800 -0.132 0.000 2.574 18 G HA2 -0.357 3.646 3.960 0.071 0.000 0.282 18 G HA3 -0.357 3.786 3.960 0.067 -0.143 0.282 18 G C -1.675 173.336 174.900 0.185 0.000 1.257 18 G CA 0.173 45.290 45.100 0.029 0.000 0.956 18 G HN -0.398 7.643 8.290 -0.249 0.099 0.560 19 D N -0.026 120.527 120.400 0.255 0.000 3.118 19 D HA 0.504 5.322 4.640 0.296 0.000 0.259 19 D C -1.220 175.205 176.300 0.208 0.000 1.292 19 D CA -1.844 52.349 54.000 0.321 0.000 0.784 19 D CB 0.123 41.261 40.800 0.564 0.000 1.413 19 D HN -0.397 7.985 8.370 0.198 0.107 0.583 20 P HA -0.013 4.574 4.420 0.087 -0.115 0.221 20 P C 0.906 178.256 177.300 0.082 0.000 1.150 20 P CA 1.621 64.777 63.100 0.093 0.000 0.800 20 P CB 0.336 32.077 31.700 0.067 0.000 0.787 21 D N -1.296 119.156 120.400 0.086 0.000 2.263 21 D HA -0.195 4.474 4.640 0.048 0.000 0.208 21 D C 0.553 176.887 176.300 0.057 0.000 0.971 21 D CA 2.419 56.455 54.000 0.061 0.000 0.867 21 D CB -0.716 40.117 40.800 0.055 0.000 0.929 21 D HN 0.554 8.963 8.370 0.099 0.021 0.492 22 N N -2.872 115.882 118.700 0.090 0.000 2.275 22 N HA 0.197 4.964 4.740 0.046 0.000 0.236 22 N C -0.282 175.295 175.510 0.113 0.000 1.154 22 N CA -0.515 52.587 53.050 0.087 0.000 0.866 22 N CB 0.611 39.148 38.487 0.084 0.000 1.093 22 N HN -0.626 7.670 8.380 0.122 0.157 0.515 23 G N -1.345 107.508 108.800 0.088 0.000 2.157 23 G HA2 -0.304 3.685 3.960 0.048 0.000 0.248 23 G HA3 -0.304 3.691 3.960 0.058 0.000 0.248 23 G C -0.690 174.247 174.900 0.062 0.000 0.979 23 G CA 0.159 45.298 45.100 0.065 0.000 0.650 23 G HN -0.297 7.867 8.290 0.081 0.175 0.529 24 I N 1.045 121.670 120.570 0.091 0.000 2.354 24 I HA 0.231 4.411 4.170 0.016 0.000 0.286 24 I C -0.691 175.462 176.117 0.061 0.000 1.007 24 I CA -2.921 58.414 61.300 0.059 0.000 1.167 24 I CB -0.883 37.156 38.000 0.065 0.000 1.320 24 I HN -0.404 7.838 8.210 0.121 0.040 0.458 25 S N 8.089 123.806 115.700 0.029 0.000 2.573 25 S HA 0.084 4.574 4.470 0.032 0.000 0.277 25 S C -1.697 172.920 174.600 0.028 0.000 1.346 25 S CA -1.947 56.269 58.200 0.026 0.000 1.034 25 S CB 0.389 63.595 63.200 0.010 0.000 0.879 25 S HN 0.520 8.837 8.310 0.013 0.000 0.528 26 P HA -0.301 4.208 4.420 -0.002 -0.090 0.264 26 P C -0.186 177.116 177.300 0.003 0.000 1.179 26 P CA 1.379 64.482 63.100 0.006 0.000 0.763 26 P CB 0.054 31.756 31.700 0.004 0.000 0.806 27 G N 2.765 111.563 108.800 -0.003 0.000 2.157 27 G HA2 -0.420 3.583 3.960 0.004 0.000 0.248 27 G HA3 -0.420 3.543 3.960 0.004 0.000 0.248 27 G C -0.440 174.470 174.900 0.016 0.000 0.979 27 G CA -0.012 45.091 45.100 0.005 0.000 0.650 27 G HN 0.389 8.670 8.290 -0.016 0.000 0.529 28 T N 4.816 119.385 114.554 0.026 0.000 2.752 28 T HA -0.032 4.310 4.350 -0.013 0.000 0.295 28 T C -0.002 174.727 174.700 0.047 0.000 0.923 28 T CA 1.184 63.290 62.100 0.009 0.000 1.112 28 T CB 0.013 68.863 68.868 -0.029 0.000 0.884 28 T HN -0.642 7.560 8.240 0.030 0.056 0.525 29 K N 8.365 128.773 120.400 0.014 0.000 2.414 29 K HA -0.260 4.268 4.320 0.136 -0.126 0.272 29 K C 1.112 177.660 176.600 -0.087 0.000 0.993 29 K CA 0.728 57.044 56.287 0.048 0.000 0.964 29 K CB 0.151 32.676 32.500 0.042 0.000 0.925 29 K HN 0.643 8.890 8.250 -0.004 0.000 0.487 30 F N 5.495 125.279 119.950 -0.276 0.000 2.120 30 F HA -0.429 3.523 4.527 -0.958 0.000 0.300 30 F C 1.661 177.071 175.800 -0.649 0.000 1.095 30 F CA 4.239 61.763 58.000 -0.794 0.000 1.249 30 F CB 0.513 38.530 39.000 -1.639 0.000 0.995 30 F HN 0.418 9.147 8.300 0.167 -0.329 0.480 31 E N -2.450 117.597 120.200 -0.254 0.000 2.209 31 E HA -0.349 3.860 4.350 -0.236 0.000 0.196 31 E C 0.323 176.757 176.600 -0.278 0.000 0.993 31 E CA 2.363 58.638 56.400 -0.209 0.000 0.819 31 E CB -0.384 29.299 29.700 -0.028 0.000 0.745 31 E HN 0.388 8.691 8.360 -0.075 0.012 0.477 32 E N -3.697 116.334 120.200 -0.282 0.000 2.474 32 E HA -0.079 4.152 4.350 -0.198 0.000 0.195 32 E C 0.024 176.422 176.600 -0.338 0.000 1.039 32 E CA -0.849 55.406 56.400 -0.241 0.000 0.881 32 E CB 0.371 29.981 29.700 -0.151 0.000 0.970 32 E HN -0.572 7.468 8.360 -0.271 0.157 0.486 33 L N 1.393 122.271 121.223 -0.575 0.000 2.485 33 L HA -0.038 3.954 4.340 -0.580 0.000 0.275 33 L C -1.642 174.982 176.870 -0.410 0.000 1.207 33 L CA -0.957 53.481 54.840 -0.670 0.000 0.855 33 L CB -0.653 40.660 42.059 -1.244 0.000 1.114 33 L HN -0.799 6.848 8.230 -0.690 0.168 0.485 34 P HA -0.045 4.300 4.420 -0.127 0.000 0.266 34 P C -0.173 177.062 177.300 -0.110 0.000 1.193 34 P CA 0.137 63.161 63.100 -0.126 0.000 0.770 34 P CB 0.622 32.295 31.700 -0.045 0.000 0.836 35 D N -0.127 120.220 120.400 -0.088 0.000 2.221 35 D HA -0.309 4.271 4.640 -0.099 0.000 0.204 35 D C 0.229 176.511 176.300 -0.030 0.000 0.982 35 D CA 2.598 56.556 54.000 -0.070 0.000 0.857 35 D CB -0.114 40.656 40.800 -0.049 0.000 0.934 35 D HN 0.374 8.696 8.370 -0.081 0.000 0.475 36 D N -5.311 115.082 120.400 -0.010 0.000 2.424 36 D HA -0.040 4.595 4.640 -0.009 0.000 0.220 36 D C -0.787 175.519 176.300 0.010 0.000 1.150 36 D CA -1.658 52.339 54.000 -0.005 0.000 0.831 36 D CB -1.209 39.580 40.800 -0.018 0.000 0.981 36 D HN -0.249 8.072 8.370 -0.014 0.041 0.500 37 W N 2.213 123.408 121.300 -0.176 0.000 2.193 37 W HA -0.143 4.422 4.660 -0.159 0.000 0.338 37 W C -1.109 175.305 176.519 -0.176 0.000 1.310 37 W CA 1.595 58.819 57.345 -0.202 0.000 1.243 37 W CB 0.651 29.922 29.460 -0.315 0.000 1.165 37 W HN -0.426 7.665 8.180 0.134 0.169 0.566 38 V N 1.273 120.616 119.914 -0.952 0.000 3.102 38 V HA 0.266 4.199 4.120 -0.454 -0.086 0.312 38 V C -1.814 173.430 176.094 -1.417 0.000 1.135 38 V CA -3.722 58.105 62.300 -0.788 0.000 1.022 38 V CB 3.033 34.625 31.823 -0.386 0.000 1.056 38 V HN -0.453 6.977 8.190 -1.267 0.000 0.436 39 C N 3.146 122.098 119.300 -0.581 0.000 2.590 39 C HA 0.022 4.315 4.460 -0.278 0.000 0.411 39 C C 1.042 175.744 174.990 -0.481 0.000 1.420 39 C CA -1.286 57.548 59.018 -0.306 0.000 1.643 39 C CB -0.208 27.620 27.740 0.146 0.000 2.528 39 C HN 0.316 8.414 8.230 -0.221 0.000 0.606 40 P HA -0.021 4.154 4.420 -0.407 0.000 0.233 40 P C -1.003 176.101 177.300 -0.326 0.000 1.167 40 P CA 1.703 64.534 63.100 -0.448 0.000 0.770 40 P CB -0.126 31.332 31.700 -0.403 0.000 0.837 41 L N -3.365 117.670 121.223 -0.313 0.000 2.362 41 L HA 0.180 4.442 4.340 -0.129 0.000 0.204 41 L C 1.029 177.843 176.870 -0.092 0.000 1.060 41 L CA 1.067 55.816 54.840 -0.151 0.000 0.827 41 L CB 0.686 42.703 42.059 -0.070 0.000 1.027 41 L HN -0.211 7.737 8.230 -0.378 0.056 0.474 42 C N -5.062 114.189 119.300 -0.083 0.000 3.403 42 C HA 0.453 4.885 4.460 -0.047 0.000 0.317 42 C C 1.125 176.077 174.990 -0.064 0.000 1.346 42 C CA -1.008 57.979 59.018 -0.052 0.000 1.743 42 C CB 2.599 30.326 27.740 -0.022 0.000 2.308 42 C HN -0.206 7.967 8.230 -0.095 0.000 0.675 43 G N 2.302 111.039 108.800 -0.105 0.000 2.162 43 G HA2 -0.349 3.591 3.960 -0.181 0.000 0.260 43 G HA3 -0.349 3.549 3.960 -0.103 0.000 0.260 43 G C -0.460 174.397 174.900 -0.072 0.000 0.976 43 G CA 0.652 45.681 45.100 -0.120 0.000 0.655 43 G HN -0.047 8.163 8.290 -0.133 0.000 0.533 44 V N -2.298 117.608 119.914 -0.013 0.000 3.133 44 V HA 0.275 4.410 4.120 0.025 0.000 0.305 44 V C 0.022 176.183 176.094 0.112 0.000 1.084 44 V CA -1.215 61.113 62.300 0.046 0.000 1.089 44 V CB 0.226 32.084 31.823 0.059 0.000 1.073 44 V HN -0.897 7.235 8.190 -0.008 0.053 0.477 45 G N -1.017 107.867 108.800 0.140 0.000 2.557 45 G HA2 0.187 4.218 3.960 0.118 0.000 0.292 45 G HA3 0.187 4.225 3.960 0.129 0.000 0.292 45 G C 0.396 175.518 174.900 0.369 0.000 1.237 45 G CA -1.465 43.740 45.100 0.175 0.000 0.978 45 G HN 0.140 8.500 8.290 0.117 0.000 0.498 46 K N 0.625 121.212 120.400 0.312 0.000 2.152 46 K HA -0.360 4.288 4.320 0.547 0.000 0.206 46 K C 1.850 178.765 176.600 0.523 0.000 1.048 46 K CA 3.838 60.367 56.287 0.405 0.000 0.933 46 K CB -0.157 32.349 32.500 0.010 0.000 0.721 46 K HN 0.503 8.871 8.250 0.197 0.000 0.447 47 D N -3.745 116.852 120.400 0.328 0.000 2.309 47 D HA -0.185 4.618 4.640 0.272 0.000 0.212 47 D C 1.172 177.638 176.300 0.278 0.000 0.968 47 D CA 2.136 56.298 54.000 0.270 0.000 0.882 47 D CB -1.144 39.755 40.800 0.166 0.000 0.918 47 D HN 0.089 8.579 8.370 0.257 0.033 0.503 48 Q N -3.361 116.637 119.800 0.330 0.000 2.320 48 Q HA 0.074 4.500 4.340 0.144 0.000 0.201 48 Q C -1.075 175.012 176.000 0.144 0.000 0.910 48 Q CA -0.829 55.094 55.803 0.199 0.000 0.946 48 Q CB 0.246 29.050 28.738 0.110 0.000 1.062 48 Q HN -0.526 7.928 8.270 0.401 0.056 0.503 49 F N 0.092 120.187 119.950 0.242 0.000 2.399 49 F HA 0.457 5.334 4.527 0.226 -0.216 0.334 49 F C 0.349 176.269 175.800 0.200 0.000 1.097 49 F CA -0.227 57.911 58.000 0.230 0.000 1.076 49 F CB 1.680 40.810 39.000 0.217 0.000 1.162 49 F HN -0.592 8.068 8.300 0.704 0.062 0.495 50 E N 2.230 122.593 120.200 0.272 0.000 2.210 50 E HA 0.352 4.768 4.350 0.111 0.000 0.266 50 E C -1.527 174.984 176.600 -0.149 0.000 0.883 50 E CA -2.198 54.252 56.400 0.083 0.000 0.761 50 E CB 3.177 32.878 29.700 0.000 0.000 1.156 50 E HN 0.341 8.834 8.360 0.221 0.000 0.412 51 K N 4.411 124.407 120.400 -0.674 0.000 2.401 51 K HA -0.170 3.206 4.320 -1.760 -0.112 0.278 51 K C -0.145 176.092 176.600 -0.606 0.000 1.018 51 K CA 0.458 55.971 56.287 -1.290 0.000 0.981 51 K CB 0.337 31.863 32.500 -1.623 0.000 0.933 51 K HN 0.317 8.218 8.250 -0.582 0.000 0.477 52 L N 7.808 128.735 121.223 -0.493 0.000 2.426 52 L HA -0.050 4.164 4.340 -0.209 0.000 0.271 52 L C -0.527 176.198 176.870 -0.241 0.000 1.169 52 L CA 1.420 56.101 54.840 -0.264 0.000 0.836 52 L CB 0.337 42.289 42.059 -0.179 0.000 1.112 52 L HN 0.329 8.205 8.230 -0.590 0.000 0.465 53 E N 0.000 120.101 120.200 -0.165 0.000 0.000 53 E HA 0.000 4.266 4.350 -0.140 0.000 0.000 53 E CA 0.000 56.322 56.400 -0.130 0.000 0.000 53 E CB 0.000 29.629 29.700 -0.118 0.000 0.000 53 E HN 0.000 8.274 8.360 -0.143 0.000 0.000