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 2eqw_1_A DATA FIRST_RESID 402 DATA SEQUENCE GSSGSSGEKP YVCTECGKAF IRKSHFITHE RIHTGESGPS SG 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 402 G HA2 0.000 nan 3.960 nan 0.000 0.244 402 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 402 G C 0.000 174.897 174.900 -0.005 0.000 0.946 402 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 403 S N 1.906 117.603 115.700 -0.005 0.000 2.327 403 S HA 0.264 4.730 4.470 -0.007 0.000 0.203 403 S C -0.163 174.434 174.600 -0.007 0.000 1.326 403 S CA 0.120 58.317 58.200 -0.006 0.000 1.248 403 S CB 0.553 63.750 63.200 -0.006 0.000 1.199 403 S HN 0.126 8.433 8.310 -0.005 0.000 0.422 404 S N 2.260 117.955 115.700 -0.007 0.000 2.552 404 S HA 0.143 4.609 4.470 -0.007 0.000 0.246 404 S C 0.355 174.949 174.600 -0.010 0.000 1.019 404 S CA -0.248 57.947 58.200 -0.008 0.000 1.045 404 S CB 0.297 63.493 63.200 -0.007 0.000 0.784 404 S HN 0.487 8.793 8.310 -0.007 0.000 0.453 405 G N 2.167 110.961 108.800 -0.010 0.000 5.259 405 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.288 405 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.288 405 G C -0.429 174.463 174.900 -0.014 0.000 1.534 405 G CA -0.110 44.982 45.100 -0.012 0.000 1.031 405 G HN -0.166 8.026 8.290 -0.009 0.092 0.724 406 S N 0.095 115.786 115.700 -0.015 0.000 3.706 406 S HA -0.355 4.104 4.470 -0.018 0.000 0.363 406 S C -1.039 173.549 174.600 -0.020 0.000 0.999 406 S CA 0.852 59.042 58.200 -0.017 0.000 1.143 406 S CB -0.843 62.348 63.200 -0.015 0.000 0.902 406 S HN 0.016 8.317 8.310 -0.015 0.000 0.476 407 S N 0.374 116.061 115.700 -0.022 0.000 2.588 407 S HA 0.127 4.582 4.470 -0.025 0.000 0.275 407 S C 0.046 174.629 174.600 -0.029 0.000 1.130 407 S CA -0.109 58.077 58.200 -0.024 0.000 0.855 407 S CB 1.971 65.159 63.200 -0.021 0.000 1.116 407 S HN -0.224 8.073 8.310 -0.021 0.000 0.472 408 G N 2.336 111.117 108.800 -0.032 0.000 2.341 408 G HA2 -0.181 3.757 3.960 -0.037 0.000 0.278 408 G HA3 -0.181 3.758 3.960 -0.035 0.000 0.278 408 G C -0.900 173.972 174.900 -0.046 0.000 1.111 408 G CA -0.163 44.915 45.100 -0.037 0.000 0.982 408 G HN 0.221 8.492 8.290 -0.031 0.000 0.502 409 E N -0.271 119.899 120.200 -0.051 0.000 2.406 409 E HA -0.141 4.171 4.350 -0.063 0.000 0.258 409 E C -0.406 176.145 176.600 -0.082 0.000 1.043 409 E CA 0.348 56.709 56.400 -0.066 0.000 0.929 409 E CB 0.118 29.777 29.700 -0.069 0.000 0.969 409 E HN 0.028 8.360 8.360 -0.047 0.000 0.462 410 K N 6.204 126.549 120.400 -0.091 0.000 2.090 410 K HA 0.297 4.559 4.320 -0.098 0.000 0.249 410 K C -1.718 174.788 176.600 -0.156 0.000 0.995 410 K CA -2.195 54.029 56.287 -0.107 0.000 0.914 410 K CB 0.379 32.822 32.500 -0.094 0.000 1.057 410 K HN 0.141 8.341 8.250 -0.083 0.000 0.462 411 P HA -0.022 4.157 4.420 -0.402 0.000 0.296 411 P C -0.787 176.335 177.300 -0.295 0.000 1.295 411 P CA -0.507 62.427 63.100 -0.277 0.000 0.754 411 P CB 0.691 32.309 31.700 -0.137 0.000 1.311 412 Y N -3.025 117.147 120.300 -0.213 0.000 2.834 412 Y HA -0.286 3.978 4.550 -0.477 0.000 0.355 412 Y C -0.261 175.513 175.900 -0.210 0.000 1.287 412 Y CA 1.335 59.148 58.100 -0.477 0.000 1.647 412 Y CB -1.444 36.364 38.460 -1.085 0.000 1.221 412 Y HN -0.011 7.905 8.280 -0.607 0.000 0.519 413 V N 5.153 125.062 119.914 -0.007 0.000 2.347 413 V HA 0.118 4.506 4.120 0.085 -0.217 0.280 413 V C 0.535 176.800 176.094 0.286 0.000 1.021 413 V CA -1.661 60.700 62.300 0.101 0.000 0.847 413 V CB 0.659 32.487 31.823 0.009 0.000 0.990 413 V HN -0.160 7.988 8.190 -0.070 0.000 0.444 414 C N 9.364 128.956 119.300 0.487 0.000 2.523 414 C HA -0.072 4.819 4.460 0.718 0.000 0.406 414 C C 1.201 176.366 174.990 0.291 0.000 1.449 414 C CA 0.619 59.965 59.018 0.546 0.000 1.588 414 C CB -0.465 27.644 27.740 0.615 0.000 2.514 414 C HN 0.622 9.149 8.230 0.495 0.000 0.606 415 T N 6.124 120.818 114.554 0.233 0.000 3.287 415 T HA 0.102 4.517 4.350 0.109 0.000 0.253 415 T C -0.600 174.130 174.700 0.050 0.000 0.975 415 T CA 1.068 63.241 62.100 0.121 0.000 0.912 415 T CB -0.551 68.379 68.868 0.104 0.000 1.071 415 T HN 0.208 8.619 8.240 0.285 0.000 0.578 416 E N 1.200 121.423 120.200 0.037 0.000 2.475 416 E HA 0.099 4.401 4.350 -0.079 0.000 0.205 416 E C -0.131 176.495 176.600 0.042 0.000 0.822 416 E CA 0.866 57.211 56.400 -0.091 0.000 1.240 416 E CB 0.929 30.297 29.700 -0.553 0.000 1.222 416 E HN -0.020 8.316 8.360 0.132 0.103 0.581 417 C N -2.797 116.616 119.300 0.189 0.000 3.095 417 C HA 0.504 5.060 4.460 0.161 0.000 0.472 417 C C 0.459 175.538 174.990 0.147 0.000 1.348 417 C CA -0.881 58.268 59.018 0.218 0.000 2.206 417 C CB 2.347 30.307 27.740 0.366 0.000 3.088 417 C HN -0.390 7.994 8.230 0.256 0.000 0.599 418 G N 1.930 110.821 108.800 0.151 0.000 2.721 418 G HA2 -0.231 3.897 3.960 0.074 0.000 0.462 418 G HA3 -0.231 3.758 3.960 0.049 0.000 0.462 418 G C -1.271 173.632 174.900 0.006 0.000 1.062 418 G CA -0.233 44.911 45.100 0.072 0.000 1.233 418 G HN -0.398 8.022 8.290 0.216 0.000 0.545 419 K N 1.051 121.425 120.400 -0.044 0.000 2.589 419 K HA 0.116 4.261 4.320 -0.291 0.000 0.253 419 K C -2.107 174.141 176.600 -0.586 0.000 0.974 419 K CA -0.659 55.433 56.287 -0.325 0.000 0.835 419 K CB 3.622 35.889 32.500 -0.389 0.000 1.272 419 K HN -0.431 7.850 8.250 0.051 0.000 0.444 420 A N 2.938 125.410 122.820 -0.580 0.000 2.327 420 A HA 0.438 4.768 4.320 -0.261 -0.167 0.283 420 A C -0.664 176.470 177.584 -0.750 0.000 1.127 420 A CA -0.486 51.272 52.037 -0.464 0.000 0.810 420 A CB 0.993 19.848 19.000 -0.243 0.000 1.066 420 A HN 0.321 8.199 8.150 -0.453 0.000 0.492 421 F N 2.186 122.154 119.950 0.030 0.000 2.646 421 F HA 0.230 4.761 4.527 0.006 0.000 0.364 421 F C -0.141 175.726 175.800 0.112 0.000 1.137 421 F CA -0.816 57.227 58.000 0.072 0.000 1.085 421 F CB 1.329 40.441 39.000 0.187 0.000 1.331 421 F HN 0.064 8.312 8.300 0.077 0.099 0.472 422 I N 2.220 122.887 120.570 0.162 0.000 2.423 422 I HA -0.450 3.761 4.170 0.069 0.000 0.254 422 I C 0.140 176.377 176.117 0.199 0.000 1.151 422 I CA 2.113 63.485 61.300 0.119 0.000 1.421 422 I CB -0.131 37.901 38.000 0.052 0.000 1.079 422 I HN 0.148 8.407 8.210 0.082 0.000 0.431 423 R N -0.696 119.951 120.500 0.245 0.000 2.549 423 R HA 0.114 4.564 4.340 0.183 0.000 0.267 423 R C -0.664 175.782 176.300 0.243 0.000 1.045 423 R CA -0.686 55.546 56.100 0.220 0.000 1.115 423 R CB 0.773 31.181 30.300 0.180 0.000 1.121 423 R HN -0.618 7.777 8.270 0.264 0.034 0.543 424 K N 0.812 121.296 120.400 0.141 0.000 2.965 424 K HA 0.122 4.317 4.320 -0.209 0.000 0.216 424 K C -0.868 175.720 176.600 -0.020 0.000 1.164 424 K CA -0.015 56.260 56.287 -0.021 0.000 1.153 424 K CB -0.253 32.250 32.500 0.005 0.000 1.045 424 K HN 0.347 8.675 8.250 0.131 0.000 0.460 425 S N -2.551 113.169 115.700 0.032 0.000 3.325 425 S HA 0.038 4.489 4.470 -0.033 0.000 0.254 425 S C 0.484 175.069 174.600 -0.024 0.000 1.084 425 S CA 0.710 58.912 58.200 0.002 0.000 0.786 425 S CB 0.640 63.855 63.200 0.025 0.000 0.849 425 S HN -0.472 7.813 8.310 0.093 0.081 0.483 426 H N 3.076 122.108 119.070 -0.064 0.000 2.456 426 H HA -0.196 4.289 4.556 -0.119 0.000 0.296 426 H C 1.487 176.528 175.328 -0.479 0.000 1.079 426 H CA 3.659 59.609 56.048 -0.164 0.000 1.322 426 H CB 0.137 29.892 29.762 -0.011 0.000 1.388 426 H HN 0.220 8.611 8.280 0.185 0.000 0.538 427 F N 0.025 119.682 119.950 -0.488 0.000 2.098 427 F HA -0.302 3.465 4.527 -1.268 0.000 0.294 427 F C 1.036 176.654 175.800 -0.303 0.000 1.107 427 F CA 3.134 60.744 58.000 -0.650 0.000 1.234 427 F CB -0.077 38.712 39.000 -0.351 0.000 1.002 427 F HN -0.260 8.013 8.300 0.004 0.029 0.472 428 I N -2.827 117.553 120.570 -0.317 0.000 2.264 428 I HA -0.481 3.395 4.170 -0.490 0.000 0.248 428 I C 1.608 177.541 176.117 -0.306 0.000 1.111 428 I CA 2.974 64.070 61.300 -0.339 0.000 1.382 428 I CB -0.266 37.639 38.000 -0.159 0.000 1.060 428 I HN -0.302 7.853 8.210 -0.091 0.000 0.418 429 T N -0.630 113.768 114.554 -0.259 0.000 2.951 429 T HA -0.258 3.972 4.350 -0.199 0.000 0.268 429 T C 1.419 175.974 174.700 -0.241 0.000 1.073 429 T CA 4.375 66.335 62.100 -0.233 0.000 1.134 429 T CB 0.011 68.734 68.868 -0.240 0.000 0.884 429 T HN -0.253 7.830 8.240 -0.241 0.013 0.479 430 H N 2.068 120.910 119.070 -0.381 0.000 2.457 430 H HA -0.181 4.225 4.556 -0.249 0.000 0.294 430 H C 1.789 176.978 175.328 -0.232 0.000 1.064 430 H CA 3.006 58.873 56.048 -0.303 0.000 1.330 430 H CB 0.069 29.634 29.762 -0.329 0.000 1.395 430 H HN -0.521 7.451 8.280 -0.279 0.140 0.541 431 E N -1.463 118.549 120.200 -0.313 0.000 2.204 431 E HA -0.335 3.926 4.350 -0.148 0.000 0.194 431 E C 1.857 178.347 176.600 -0.184 0.000 0.989 431 E CA 2.699 58.954 56.400 -0.243 0.000 0.824 431 E CB -0.318 29.203 29.700 -0.299 0.000 0.756 431 E HN -0.398 7.606 8.360 -0.365 0.137 0.477 432 R N -0.791 119.585 120.500 -0.206 0.000 2.075 432 R HA -0.278 3.987 4.340 -0.124 0.000 0.230 432 R C 2.583 178.784 176.300 -0.164 0.000 1.140 432 R CA 2.857 58.862 56.100 -0.159 0.000 0.928 432 R CB -0.019 30.191 30.300 -0.150 0.000 0.834 432 R HN -0.726 7.259 8.270 -0.233 0.145 0.429 433 I N -2.901 117.526 120.570 -0.238 0.000 2.399 433 I HA -0.415 3.652 4.170 -0.171 0.000 0.254 433 I C 0.730 176.700 176.117 -0.245 0.000 1.146 433 I CA 2.262 63.411 61.300 -0.253 0.000 1.412 433 I CB 0.017 37.819 38.000 -0.330 0.000 1.076 433 I HN -0.676 7.372 8.210 -0.270 0.000 0.432 434 H N -2.044 116.875 119.070 -0.251 0.000 2.276 434 H HA -0.034 4.430 4.556 -0.153 0.000 0.307 434 H C 1.039 176.296 175.328 -0.118 0.000 1.061 434 H CA 1.611 57.547 56.048 -0.187 0.000 1.336 434 H CB 0.888 30.519 29.762 -0.217 0.000 1.396 434 H HN -0.697 7.286 8.280 -0.280 0.129 0.503 435 T N 0.485 115.056 114.554 0.028 0.000 2.734 435 T HA -0.201 4.146 4.350 -0.006 0.000 0.269 435 T C 1.038 175.725 174.700 -0.021 0.000 0.964 435 T CA 1.147 63.240 62.100 -0.012 0.000 1.226 435 T CB -0.443 68.403 68.868 -0.037 0.000 0.910 435 T HN -0.100 8.043 8.240 0.014 0.105 0.534 436 G N 4.229 113.023 108.800 -0.011 0.000 2.422 436 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.218 436 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.218 436 G C -0.308 174.580 174.900 -0.020 0.000 1.146 436 G CA 0.819 45.910 45.100 -0.015 0.000 0.769 436 G HN 0.238 8.527 8.290 -0.002 0.000 0.547 437 E N -0.656 119.533 120.200 -0.019 0.000 2.210 437 E HA 0.217 4.554 4.350 -0.021 0.000 0.266 437 E C -1.779 174.807 176.600 -0.023 0.000 0.883 437 E CA -0.540 55.848 56.400 -0.020 0.000 0.761 437 E CB 1.193 30.884 29.700 -0.015 0.000 1.156 437 E HN -0.466 7.869 8.360 -0.017 0.015 0.412 438 S N 2.628 118.313 115.700 -0.025 0.000 2.582 438 S HA 0.127 4.583 4.470 -0.024 0.000 0.296 438 S C -1.260 173.324 174.600 -0.026 0.000 1.118 438 S CA 0.663 58.846 58.200 -0.027 0.000 0.947 438 S CB 0.938 64.116 63.200 -0.036 0.000 1.131 438 S HN 0.027 8.322 8.310 -0.025 0.000 0.453 439 G N 4.202 112.989 108.800 -0.022 0.000 2.721 439 G HA2 0.504 4.450 3.960 -0.023 0.000 0.296 439 G HA3 0.504 4.453 3.960 -0.018 0.000 0.296 439 G C -3.102 171.788 174.900 -0.017 0.000 1.383 439 G CA -0.809 44.279 45.100 -0.020 0.000 0.788 439 G HN -0.419 7.859 8.290 -0.020 0.000 0.500 440 P HA 0.023 4.435 4.420 -0.013 0.000 0.216 440 P C 0.254 177.548 177.300 -0.011 0.000 1.153 440 P CA 1.020 64.112 63.100 -0.013 0.000 0.844 440 P CB 0.462 32.154 31.700 -0.012 0.000 0.787 441 S N -0.942 114.752 115.700 -0.010 0.000 2.382 441 S HA -0.195 4.270 4.470 -0.007 0.000 0.228 441 S C 0.124 174.719 174.600 -0.008 0.000 1.027 441 S CA 1.360 59.555 58.200 -0.008 0.000 0.991 441 S CB 0.074 63.269 63.200 -0.008 0.000 0.823 441 S HN -0.118 8.185 8.310 -0.011 0.000 0.469 442 S N 1.151 116.845 115.700 -0.009 0.000 2.578 442 S HA 0.093 4.559 4.470 -0.007 0.000 0.283 442 S C -0.726 173.869 174.600 -0.009 0.000 1.195 442 S CA -0.413 57.781 58.200 -0.009 0.000 1.050 442 S CB 0.812 64.006 63.200 -0.010 0.000 1.012 442 S HN -0.693 7.597 8.310 -0.011 0.014 0.511 443 G N 0.000 108.796 108.800 -0.007 0.000 5.446 443 G HA2 0.000 nan 3.960 nan 0.000 0.244 443 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 443 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 443 G HN 0.000 8.287 8.290 -0.006 0.000 0.925