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 2cu3_1_A DATA FIRST_RESID 2 DATA SEQUENCE VWLNGEPRPL EGKTLKEVLE EXGVELKGVA VLLNEEAFLG LEVPDRPLRD DATA SEQUENCE GDVVEVVALX QG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.943 176.094 -0.251 0.000 1.182 2 V CA 0.000 62.243 62.300 -0.096 0.000 1.235 2 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 3 W N 5.070 126.376 121.300 0.010 0.000 2.316 3 W HA 0.739 5.398 4.660 -0.001 0.000 0.308 3 W C -0.350 176.176 176.519 0.012 0.000 1.106 3 W CA -0.392 56.958 57.345 0.010 0.000 1.262 3 W CB 1.404 30.869 29.460 0.010 0.000 1.233 3 W HN 0.409 nan 8.180 nan 0.000 0.447 4 L N 5.833 127.130 121.223 0.122 0.000 2.318 4 L HA 0.430 4.769 4.340 -0.002 0.000 0.277 4 L C 0.108 177.036 176.870 0.096 0.000 1.008 4 L CA -0.446 54.446 54.840 0.086 0.000 0.846 4 L CB 0.447 42.519 42.059 0.022 0.000 1.220 4 L HN 0.536 nan 8.230 nan 0.000 0.423 5 N N 4.269 123.032 118.700 0.105 0.000 2.721 5 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 5 N C 0.933 176.511 175.510 0.114 0.000 1.072 5 N CA 1.437 54.540 53.050 0.089 0.000 0.710 5 N CB -1.245 37.278 38.487 0.059 0.000 0.993 5 N HN 1.203 nan 8.380 nan 0.000 0.547 6 G N -1.954 106.956 108.800 0.184 0.000 2.175 6 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 6 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 6 G C -0.387 174.711 174.900 0.331 0.000 0.982 6 G CA 0.410 45.645 45.100 0.226 0.000 0.641 6 G HN 0.415 nan 8.290 nan 0.000 0.527 7 E N 0.812 121.158 120.200 0.243 0.000 2.238 7 E HA 0.461 4.809 4.350 -0.002 0.000 0.267 7 E C -2.806 173.674 176.600 -0.200 0.000 0.887 7 E CA -1.974 54.482 56.400 0.094 0.000 0.769 7 E CB 2.649 32.361 29.700 0.019 0.000 1.187 7 E HN 0.139 nan 8.360 nan 0.000 0.416 8 P HA 0.218 nan 4.420 nan 0.000 0.276 8 P C -0.473 176.527 177.300 -0.500 0.000 1.243 8 P CA -0.282 62.179 63.100 -1.066 0.000 0.768 8 P CB 0.715 31.706 31.700 -1.182 0.000 0.856 9 R N 4.074 124.322 120.500 -0.420 0.000 2.621 9 R HA 0.368 4.707 4.340 -0.002 0.000 0.284 9 R C -2.676 173.514 176.300 -0.185 0.000 0.998 9 R CA -2.294 53.669 56.100 -0.229 0.000 0.895 9 R CB 1.888 32.099 30.300 -0.148 0.000 1.195 9 R HN 0.281 nan 8.270 nan 0.000 0.450 10 P HA 0.156 nan 4.420 nan 0.000 0.249 10 P C 0.212 177.471 177.300 -0.069 0.000 1.737 10 P CA 0.147 63.190 63.100 -0.095 0.000 1.128 10 P CB 0.032 31.687 31.700 -0.074 0.000 1.942 11 L N -0.160 121.024 121.223 -0.067 0.000 2.766 11 L HA 0.205 4.543 4.340 -0.002 0.000 0.242 11 L C 1.292 178.145 176.870 -0.028 0.000 1.136 11 L CA -0.158 54.656 54.840 -0.043 0.000 0.933 11 L CB 0.201 42.236 42.059 -0.040 0.000 1.241 11 L HN 0.243 nan 8.230 nan 0.000 0.522 12 E N 1.149 121.333 120.200 -0.028 0.000 2.502 12 E HA 0.008 4.356 4.350 -0.002 0.000 0.261 12 E C 1.101 177.693 176.600 -0.013 0.000 0.974 12 E CA 1.274 57.666 56.400 -0.014 0.000 0.936 12 E CB 0.601 30.294 29.700 -0.012 0.000 0.926 12 E HN 0.384 nan 8.360 nan 0.000 0.459 13 G N 4.135 112.930 108.800 -0.009 0.000 2.258 13 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.233 13 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.233 13 G C 0.144 175.036 174.900 -0.013 0.000 1.006 13 G CA 0.397 45.491 45.100 -0.010 0.000 0.620 13 G HN 0.514 nan 8.290 nan 0.000 0.511 14 K N 1.563 121.955 120.400 -0.015 0.000 2.118 14 K HA 0.551 4.869 4.320 -0.002 0.000 0.264 14 K C 0.800 177.389 176.600 -0.018 0.000 1.000 14 K CA 0.246 56.523 56.287 -0.017 0.000 0.929 14 K CB 1.023 33.512 32.500 -0.018 0.000 1.021 14 K HN 0.366 nan 8.250 nan 0.000 0.463 15 T N -1.426 113.114 114.554 -0.023 0.000 2.902 15 T HA 0.238 4.587 4.350 -0.002 0.000 0.280 15 T C 1.448 176.130 174.700 -0.031 0.000 0.992 15 T CA -0.807 61.274 62.100 -0.031 0.000 1.015 15 T CB 0.620 69.465 68.868 -0.038 0.000 1.044 15 T HN 0.457 nan 8.240 nan 0.000 0.520 16 L N 0.523 121.721 121.223 -0.042 0.000 2.042 16 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 16 L C 3.045 179.896 176.870 -0.031 0.000 1.076 16 L CA 1.481 56.300 54.840 -0.035 0.000 0.749 16 L CB -0.492 41.534 42.059 -0.055 0.000 0.893 16 L HN 0.802 nan 8.230 nan 0.000 0.432 17 K N -0.031 120.345 120.400 -0.041 0.000 2.063 17 K HA -0.224 4.094 4.320 -0.002 0.000 0.208 17 K C 2.013 178.601 176.600 -0.021 0.000 1.048 17 K CA 1.662 57.931 56.287 -0.031 0.000 0.928 17 K CB -0.053 32.426 32.500 -0.035 0.000 0.713 17 K HN 0.353 nan 8.250 nan 0.000 0.442 18 E N 0.030 120.217 120.200 -0.022 0.000 2.051 18 E HA -0.171 4.177 4.350 -0.002 0.000 0.192 18 E C 1.977 178.569 176.600 -0.014 0.000 0.991 18 E CA 1.256 57.645 56.400 -0.018 0.000 0.799 18 E CB 0.059 29.748 29.700 -0.018 0.000 0.748 18 E HN 0.029 nan 8.360 nan 0.000 0.449 19 V N 1.251 121.157 119.914 -0.014 0.000 2.343 19 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 19 V C 2.277 178.368 176.094 -0.006 0.000 1.051 19 V CA 1.494 63.788 62.300 -0.010 0.000 1.036 19 V CB -0.417 31.402 31.823 -0.007 0.000 0.654 19 V HN 0.275 nan 8.190 nan 0.000 0.451 20 L N -0.183 121.037 121.223 -0.005 0.000 2.083 20 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 20 L C 2.599 179.468 176.870 -0.002 0.000 1.083 20 L CA 1.894 56.733 54.840 -0.000 0.000 0.752 20 L CB -0.521 41.538 42.059 0.001 0.000 0.899 20 L HN 0.434 nan 8.230 nan 0.000 0.433 21 E N 0.302 120.499 120.200 -0.006 0.000 2.150 21 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 21 E C 0.665 177.262 176.600 -0.005 0.000 0.985 21 E CA 0.415 56.812 56.400 -0.005 0.000 0.814 21 E CB 0.267 29.962 29.700 -0.008 0.000 0.752 21 E HN 0.515 nan 8.360 nan 0.000 0.466 25 V N 1.017 120.934 119.914 0.005 0.000 2.686 25 V HA 0.290 4.409 4.120 -0.002 0.000 0.295 25 V C 0.560 176.658 176.094 0.007 0.000 1.055 25 V CA -0.248 62.057 62.300 0.008 0.000 1.050 25 V CB 1.832 33.661 31.823 0.011 0.000 0.984 25 V HN 0.400 nan 8.190 nan 0.000 0.482 26 E N 3.588 123.793 120.200 0.009 0.000 2.052 26 E HA 0.199 4.548 4.350 -0.002 0.000 0.283 26 E C 0.777 177.383 176.600 0.011 0.000 1.071 26 E CA -0.317 56.088 56.400 0.009 0.000 0.851 26 E CB 0.629 30.334 29.700 0.009 0.000 1.066 26 E HN 0.630 nan 8.360 nan 0.000 0.396 27 L N 4.924 126.153 121.223 0.010 0.000 2.043 27 L HA -0.256 4.082 4.340 -0.002 0.000 0.212 27 L C 2.442 179.322 176.870 0.018 0.000 1.075 27 L CA 1.766 56.614 54.840 0.013 0.000 0.752 27 L CB -0.585 41.479 42.059 0.009 0.000 0.891 27 L HN 0.562 nan 8.230 nan 0.000 0.432 28 K N 0.177 120.585 120.400 0.014 0.000 2.442 28 K HA -0.044 4.275 4.320 -0.002 0.000 0.198 28 K C 1.559 178.169 176.600 0.017 0.000 1.042 28 K CA 1.263 57.559 56.287 0.016 0.000 0.958 28 K CB -0.262 32.245 32.500 0.012 0.000 0.766 28 K HN 0.265 nan 8.250 nan 0.000 0.474 29 G N 1.745 110.555 108.800 0.016 0.000 3.233 29 G HA2 0.225 4.184 3.960 -0.002 0.000 0.234 29 G HA3 0.225 4.184 3.960 -0.002 0.000 0.234 29 G C 0.064 174.975 174.900 0.019 0.000 1.137 29 G CA 0.185 45.294 45.100 0.016 0.000 0.763 29 G HN 0.227 nan 8.290 nan 0.000 0.549 30 V N -3.858 116.071 119.914 0.024 0.000 3.160 30 V HA 0.959 5.078 4.120 -0.002 0.000 0.310 30 V C -0.735 175.383 176.094 0.039 0.000 1.181 30 V CA -1.057 61.261 62.300 0.029 0.000 1.047 30 V CB 1.589 33.429 31.823 0.030 0.000 1.068 30 V HN 0.412 nan 8.190 nan 0.000 0.441 31 A N 1.072 123.918 122.820 0.043 0.000 2.380 31 A HA 0.953 5.272 4.320 -0.002 0.000 0.315 31 A C -0.961 176.666 177.584 0.072 0.000 1.101 31 A CA -0.757 51.315 52.037 0.058 0.000 0.771 31 A CB 2.017 21.039 19.000 0.037 0.000 1.287 31 A HN 1.581 nan 8.150 nan 0.000 0.436 32 V N 1.966 121.949 119.914 0.114 0.000 2.531 32 V HA 0.367 4.486 4.120 -0.002 0.000 0.301 32 V C -1.154 175.036 176.094 0.160 0.000 1.034 32 V CA -0.417 61.963 62.300 0.133 0.000 0.865 32 V CB 1.380 33.295 31.823 0.153 0.000 0.995 32 V HN 0.703 nan 8.190 nan 0.000 0.424 33 L N 5.696 126.983 121.223 0.107 0.000 2.257 33 L HA 0.505 4.844 4.340 -0.002 0.000 0.290 33 L C -0.432 176.512 176.870 0.122 0.000 1.044 33 L CA -0.024 54.866 54.840 0.082 0.000 0.810 33 L CB 1.171 43.255 42.059 0.041 0.000 1.193 33 L HN 0.546 nan 8.230 nan 0.000 0.425 34 L N 5.608 126.931 121.223 0.167 0.000 2.301 34 L HA 0.534 4.873 4.340 -0.002 0.000 0.278 34 L C 0.201 177.141 176.870 0.117 0.000 1.022 34 L CA 0.319 55.262 54.840 0.172 0.000 0.854 34 L CB -0.229 41.995 42.059 0.275 0.000 1.226 34 L HN 0.691 nan 8.230 nan 0.000 0.429 35 N N 2.965 121.714 118.700 0.081 0.000 1.222 35 N HA -0.325 4.414 4.740 -0.002 0.000 0.134 35 N C 0.178 175.700 175.510 0.021 0.000 0.787 35 N CA 1.893 54.973 53.050 0.049 0.000 0.929 35 N CB -0.468 38.053 38.487 0.056 0.000 1.170 35 N HN 0.706 nan 8.380 nan 0.000 0.541 36 E N 1.946 122.152 120.200 0.010 0.000 2.320 36 E HA 0.346 4.695 4.350 -0.002 0.000 0.189 36 E C -0.219 176.350 176.600 -0.052 0.000 1.100 36 E CA 0.292 56.681 56.400 -0.018 0.000 1.009 36 E CB 0.030 29.721 29.700 -0.014 0.000 1.145 36 E HN 0.391 nan 8.360 nan 0.000 0.454 37 E N 0.174 120.335 120.200 -0.065 0.000 2.343 37 E HA 0.714 5.063 4.350 -0.002 0.000 0.270 37 E C -1.433 174.983 176.600 -0.306 0.000 0.895 37 E CA -1.085 55.187 56.400 -0.213 0.000 0.767 37 E CB 1.591 31.187 29.700 -0.174 0.000 1.248 37 E HN 0.164 nan 8.360 nan 0.000 0.440 38 A N 2.595 125.086 122.820 -0.548 0.000 2.386 38 A HA 0.810 5.129 4.320 -0.002 0.000 0.311 38 A C -1.592 175.529 177.584 -0.771 0.000 1.068 38 A CA -0.466 51.310 52.037 -0.435 0.000 0.743 38 A CB 0.550 19.424 19.000 -0.211 0.000 1.258 38 A HN 0.462 nan 8.150 nan 0.000 0.429 39 F N 0.609 120.564 119.950 0.008 0.000 2.588 39 F HA 0.497 5.023 4.527 -0.001 0.000 0.310 39 F C 0.050 175.854 175.800 0.007 0.000 1.082 39 F CA -0.653 57.351 58.000 0.007 0.000 0.929 39 F CB 1.686 40.690 39.000 0.008 0.000 1.254 39 F HN 0.442 nan 8.300 nan 0.000 0.455 40 L N 1.716 123.057 121.223 0.197 0.000 2.467 40 L HA 0.193 4.532 4.340 -0.002 0.000 0.270 40 L C 1.641 178.579 176.870 0.113 0.000 1.205 40 L CA 0.280 55.191 54.840 0.118 0.000 0.828 40 L CB 0.494 42.602 42.059 0.082 0.000 1.101 40 L HN 1.015 nan 8.230 nan 0.000 0.479 41 G N 2.515 111.358 108.800 0.072 0.000 2.450 41 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.220 41 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.220 41 G C 1.248 176.165 174.900 0.029 0.000 1.130 41 G CA 0.481 45.611 45.100 0.049 0.000 0.760 41 G HN 0.558 nan 8.290 nan 0.000 0.557 42 L N -0.312 120.930 121.223 0.031 0.000 2.554 42 L HA 0.172 4.510 4.340 -0.002 0.000 0.226 42 L C 1.586 178.463 176.870 0.012 0.000 1.137 42 L CA 0.504 55.354 54.840 0.017 0.000 0.863 42 L CB 0.161 42.231 42.059 0.019 0.000 0.985 42 L HN 0.253 nan 8.230 nan 0.000 0.451 43 E N -0.098 120.120 120.200 0.030 0.000 2.887 43 E HA 0.109 4.458 4.350 -0.002 0.000 0.206 43 E C -0.202 176.365 176.600 -0.055 0.000 0.983 43 E CA -0.205 56.210 56.400 0.025 0.000 1.141 43 E CB 0.959 30.714 29.700 0.092 0.000 1.061 43 E HN 0.158 nan 8.360 nan 0.000 0.468 44 V N -0.003 119.834 119.914 -0.128 0.000 2.843 44 V HA 0.244 4.362 4.120 -0.002 0.000 0.305 44 V C -1.934 173.896 176.094 -0.440 0.000 1.065 44 V CA -1.643 60.431 62.300 -0.377 0.000 1.116 44 V CB -0.166 31.537 31.823 -0.199 0.000 0.968 44 V HN -0.022 nan 8.190 nan 0.000 0.487 45 P HA 0.292 nan 4.420 nan 0.000 0.274 45 P C -0.283 176.879 177.300 -0.231 0.000 1.246 45 P CA -0.286 62.560 63.100 -0.422 0.000 0.795 45 P CB 0.722 32.153 31.700 -0.448 0.000 1.006 46 D N -0.715 119.600 120.400 -0.142 0.000 2.349 46 D HA 0.012 4.651 4.640 -0.002 0.000 0.214 46 D C 0.711 176.970 176.300 -0.068 0.000 1.063 46 D CA 0.145 54.090 54.000 -0.091 0.000 0.847 46 D CB 0.230 40.992 40.800 -0.064 0.000 0.933 46 D HN 0.439 nan 8.370 nan 0.000 0.513 47 R N 1.805 122.263 120.500 -0.071 0.000 2.484 47 R HA 0.206 4.544 4.340 -0.002 0.000 0.293 47 R C -2.610 173.670 176.300 -0.032 0.000 1.023 47 R CA -1.040 55.036 56.100 -0.040 0.000 1.037 47 R CB -0.521 29.762 30.300 -0.028 0.000 0.951 47 R HN -0.258 nan 8.270 nan 0.000 0.418 48 P HA -0.023 nan 4.420 nan 0.000 0.266 48 P C -0.226 177.071 177.300 -0.006 0.000 1.195 48 P CA -0.086 63.006 63.100 -0.015 0.000 0.768 48 P CB 0.515 32.208 31.700 -0.010 0.000 0.838 49 L N 3.476 124.697 121.223 -0.004 0.000 2.461 49 L HA 0.188 4.527 4.340 -0.002 0.000 0.272 49 L C 1.176 178.054 176.870 0.013 0.000 1.197 49 L CA 0.349 55.195 54.840 0.009 0.000 0.836 49 L CB 0.135 42.198 42.059 0.008 0.000 1.105 49 L HN 0.358 nan 8.230 nan 0.000 0.477 50 R N 0.563 121.078 120.500 0.026 0.000 2.854 50 R HA 0.275 4.614 4.340 -0.002 0.000 0.271 50 R C -1.038 175.287 176.300 0.042 0.000 0.996 50 R CA -1.051 55.066 56.100 0.029 0.000 0.961 50 R CB 1.355 31.674 30.300 0.032 0.000 1.182 50 R HN 0.517 nan 8.270 nan 0.000 0.479 51 D N -0.016 120.407 120.400 0.038 0.000 2.525 51 D HA 0.125 4.764 4.640 -0.002 0.000 0.235 51 D C 1.086 177.440 176.300 0.090 0.000 1.137 51 D CA 2.233 56.266 54.000 0.054 0.000 0.868 51 D CB 0.573 41.400 40.800 0.044 0.000 1.180 51 D HN 0.650 nan 8.370 nan 0.000 0.465 52 G N 2.930 111.820 108.800 0.150 0.000 2.217 52 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.246 52 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.246 52 G C 0.191 175.206 174.900 0.192 0.000 0.990 52 G CA 0.164 45.378 45.100 0.190 0.000 0.627 52 G HN 0.668 nan 8.290 nan 0.000 0.522 53 D N 0.324 120.818 120.400 0.157 0.000 2.443 53 D HA 0.432 5.071 4.640 -0.002 0.000 0.239 53 D C 0.406 176.826 176.300 0.201 0.000 1.136 53 D CA 0.363 54.446 54.000 0.138 0.000 0.879 53 D CB 1.590 42.449 40.800 0.098 0.000 1.195 53 D HN 0.203 nan 8.370 nan 0.000 0.443 54 V N 3.039 123.046 119.914 0.155 0.000 2.378 54 V HA 0.303 4.422 4.120 -0.002 0.000 0.288 54 V C 0.022 176.195 176.094 0.132 0.000 1.016 54 V CA -0.715 61.687 62.300 0.170 0.000 0.840 54 V CB 1.795 33.670 31.823 0.088 0.000 0.994 54 V HN 0.222 nan 8.190 nan 0.000 0.431 55 V N 4.422 124.420 119.914 0.141 0.000 2.495 55 V HA 0.607 4.726 4.120 -0.002 0.000 0.298 55 V C -0.451 175.701 176.094 0.097 0.000 1.031 55 V CA -0.639 61.725 62.300 0.107 0.000 0.871 55 V CB 2.075 33.951 31.823 0.088 0.000 0.988 55 V HN 0.783 nan 8.190 nan 0.000 0.432 56 E N 3.159 123.408 120.200 0.082 0.000 2.218 56 E HA 0.483 4.832 4.350 -0.002 0.000 0.263 56 E C -1.314 175.323 176.600 0.061 0.000 0.879 56 E CA -0.496 55.944 56.400 0.066 0.000 0.762 56 E CB 2.543 32.275 29.700 0.053 0.000 1.166 56 E HN 0.395 nan 8.360 nan 0.000 0.415 57 V N 3.299 123.244 119.914 0.052 0.000 2.347 57 V HA 0.326 4.445 4.120 -0.002 0.000 0.280 57 V C 0.097 176.213 176.094 0.037 0.000 1.021 57 V CA -0.855 61.472 62.300 0.046 0.000 0.847 57 V CB 1.353 33.199 31.823 0.039 0.000 0.990 57 V HN 0.457 nan 8.190 nan 0.000 0.444 58 V N 2.567 122.502 119.914 0.035 0.000 2.540 58 V HA 0.948 5.067 4.120 -0.002 0.000 0.302 58 V C 0.271 176.379 176.094 0.024 0.000 1.035 58 V CA -0.933 61.383 62.300 0.027 0.000 0.873 58 V CB 1.477 33.314 31.823 0.023 0.000 0.992 58 V HN 0.926 nan 8.190 nan 0.000 0.428 59 A N 5.800 128.632 122.820 0.020 0.000 2.450 59 A HA 0.675 4.994 4.320 -0.002 0.000 0.255 59 A C 0.146 177.739 177.584 0.015 0.000 1.096 59 A CA -0.390 51.657 52.037 0.017 0.000 0.778 59 A CB 0.016 19.024 19.000 0.014 0.000 1.031 59 A HN 0.983 nan 8.150 nan 0.000 0.494 63 G N 0.000 108.802 108.800 0.003 0.000 0.000 63 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 63 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 63 G CA 0.000 45.101 45.100 0.002 0.000 0.000 63 G HN 0.000 nan 8.290 nan 0.000 0.000