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 2epy_1_A DATA FIRST_RESID 518 DATA SEQUENCE GSSGSSGEKL HECNNCGKAF SFKSQLIIHQ 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 518 G HA2 0.000 nan 3.960 nan 0.000 0.244 518 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 518 G C 0.000 174.912 174.900 0.019 0.000 0.946 518 G CA 0.000 45.122 45.100 0.037 0.000 0.502 519 S N 2.728 118.433 115.700 0.008 0.000 2.677 519 S HA 0.175 4.646 4.470 0.001 0.000 0.283 519 S C 0.012 174.603 174.600 -0.014 0.000 1.159 519 S CA -0.773 57.426 58.200 -0.002 0.000 1.001 519 S CB 2.130 65.329 63.200 -0.003 0.000 1.032 519 S HN -0.308 8.006 8.310 0.006 0.000 0.487 520 S N 5.738 121.431 115.700 -0.012 0.000 2.544 520 S HA 0.011 4.468 4.470 -0.021 0.000 0.290 520 S C 0.632 175.217 174.600 -0.025 0.000 1.276 520 S CA 1.370 59.559 58.200 -0.018 0.000 1.075 520 S CB 0.277 63.470 63.200 -0.013 0.000 0.849 520 S HN 0.075 8.381 8.310 -0.007 0.000 0.494 521 G N 6.560 115.339 108.800 -0.035 0.000 3.813 521 G HA2 -0.110 3.830 3.960 -0.033 0.000 0.234 521 G HA3 -0.110 3.826 3.960 -0.039 0.000 0.234 521 G C -1.159 173.707 174.900 -0.058 0.000 3.831 521 G CA -0.080 44.995 45.100 -0.040 0.000 0.585 521 G HN 0.193 8.460 8.290 -0.038 0.000 0.267 522 S N 0.886 116.553 115.700 -0.056 0.000 2.430 522 S HA 0.153 4.565 4.470 -0.096 0.000 0.289 522 S C -0.284 174.282 174.600 -0.056 0.000 1.143 522 S CA -0.092 58.067 58.200 -0.070 0.000 1.067 522 S CB 0.037 63.200 63.200 -0.062 0.000 0.964 522 S HN -0.162 8.121 8.310 -0.044 0.000 0.485 523 S N 5.435 121.097 115.700 -0.063 0.000 2.593 523 S HA 0.180 4.629 4.470 -0.036 0.000 0.297 523 S C -0.374 174.201 174.600 -0.041 0.000 1.112 523 S CA 0.155 58.328 58.200 -0.044 0.000 1.043 523 S CB 1.538 64.715 63.200 -0.038 0.000 1.054 523 S HN 0.177 8.438 8.310 -0.083 0.000 0.516 524 G N 1.380 110.162 108.800 -0.029 0.000 2.894 524 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.247 524 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.247 524 G C -1.134 173.748 174.900 -0.030 0.000 1.442 524 G CA -0.477 44.607 45.100 -0.026 0.000 0.897 524 G HN -0.127 8.148 8.290 -0.025 0.000 0.550 525 E N 0.712 120.894 120.200 -0.030 0.000 2.373 525 E HA -0.053 4.279 4.350 -0.030 0.000 0.267 525 E C 0.062 176.644 176.600 -0.030 0.000 1.032 525 E CA 0.222 56.603 56.400 -0.031 0.000 0.889 525 E CB 0.691 30.370 29.700 -0.035 0.000 0.984 525 E HN 0.079 8.422 8.360 -0.029 0.000 0.425 526 K N 4.314 124.697 120.400 -0.028 0.000 2.142 526 K HA -0.050 4.263 4.320 -0.011 0.000 0.250 526 K C -0.052 176.535 176.600 -0.022 0.000 1.148 526 K CA -0.025 56.251 56.287 -0.018 0.000 1.040 526 K CB -1.525 30.963 32.500 -0.020 0.000 1.569 526 K HN 0.284 8.516 8.250 -0.030 0.000 0.361 527 L N 0.252 121.473 121.223 -0.003 0.000 2.072 527 L HA -0.139 4.145 4.340 -0.093 0.000 0.205 527 L C 0.945 177.730 176.870 -0.141 0.000 1.079 527 L CA 1.229 56.044 54.840 -0.040 0.000 0.752 527 L CB 0.381 42.460 42.059 0.034 0.000 0.906 527 L HN -0.307 7.933 8.230 0.017 0.000 0.436 528 H N -2.576 116.541 119.070 0.078 0.000 3.078 528 H HA 0.254 4.863 4.556 0.088 0.000 0.319 528 H C -1.950 173.499 175.328 0.202 0.000 0.995 528 H CA -1.089 55.035 56.048 0.126 0.000 1.417 528 H CB 1.944 31.791 29.762 0.142 0.000 1.598 528 H HN -0.408 8.007 8.280 0.225 0.000 0.515 529 E N 4.102 124.427 120.200 0.208 0.000 2.248 529 E HA 0.290 4.919 4.350 0.235 -0.139 0.272 529 E C -1.506 175.240 176.600 0.243 0.000 1.008 529 E CA -1.706 54.815 56.400 0.201 0.000 0.856 529 E CB 2.209 31.964 29.700 0.091 0.000 1.120 529 E HN 0.204 8.631 8.360 0.112 0.000 0.397 530 C N 4.687 124.160 119.300 0.288 0.000 2.394 530 C HA 0.100 4.730 4.460 0.283 0.000 0.362 530 C C -0.377 174.713 174.990 0.167 0.000 1.268 530 C CA -0.376 58.821 59.018 0.299 0.000 1.828 530 C CB 0.028 28.064 27.740 0.492 0.000 2.442 530 C HN 0.605 8.882 8.230 0.277 0.119 0.549 531 N N 7.062 125.829 118.700 0.112 0.000 2.410 531 N HA 0.028 4.795 4.740 0.045 0.000 0.231 531 N C -0.977 174.526 175.510 -0.012 0.000 1.172 531 N CA 1.123 54.201 53.050 0.047 0.000 0.849 531 N CB 0.010 38.520 38.487 0.038 0.000 1.116 531 N HN 0.635 9.090 8.380 0.126 0.000 0.485 532 N N -2.271 116.400 118.700 -0.048 0.000 2.663 532 N HA 0.141 4.762 4.740 -0.198 0.000 0.250 532 N C -0.276 175.105 175.510 -0.215 0.000 1.043 532 N CA 0.985 53.881 53.050 -0.257 0.000 0.929 532 N CB 0.578 38.651 38.487 -0.689 0.000 1.665 532 N HN 0.111 8.394 8.380 0.040 0.121 0.484 533 C N -2.680 116.589 119.300 -0.051 0.000 2.406 533 C HA 0.419 4.899 4.460 0.034 0.000 0.343 533 C C 0.436 175.487 174.990 0.101 0.000 1.397 533 C CA -1.372 57.704 59.018 0.097 0.000 2.069 533 C CB 1.937 29.879 27.740 0.337 0.000 2.374 533 C HN 0.194 8.468 8.230 0.073 0.000 0.545 534 G N 0.337 109.217 108.800 0.134 0.000 2.165 534 G HA2 -0.208 3.885 3.960 0.072 0.000 0.144 534 G HA3 -0.208 3.784 3.960 0.054 0.000 0.144 534 G C -0.532 174.402 174.900 0.056 0.000 1.049 534 G CA -0.478 44.669 45.100 0.080 0.000 0.741 534 G HN 0.109 8.524 8.290 0.207 0.000 0.493 535 K N -1.404 119.051 120.400 0.091 0.000 2.127 535 K HA 0.197 4.430 4.320 -0.144 0.000 0.240 535 K C -2.119 174.412 176.600 -0.114 0.000 1.024 535 K CA -1.062 55.173 56.287 -0.087 0.000 0.918 535 K CB 1.967 34.336 32.500 -0.218 0.000 1.108 535 K HN -0.606 7.770 8.250 0.210 0.000 0.485 536 A N -1.468 121.076 122.820 -0.460 0.000 2.449 536 A HA 0.526 4.988 4.320 0.011 -0.136 0.302 536 A C -1.437 175.736 177.584 -0.686 0.000 1.048 536 A CA -0.814 51.043 52.037 -0.301 0.000 0.708 536 A CB 2.762 21.662 19.000 -0.166 0.000 1.274 536 A HN 0.044 7.767 8.150 -0.712 0.000 0.410 537 F N -0.593 119.389 119.950 0.052 0.000 2.574 537 F HA 0.158 4.721 4.527 0.061 0.000 0.313 537 F C -0.476 175.388 175.800 0.106 0.000 1.130 537 F CA -0.396 57.652 58.000 0.080 0.000 0.936 537 F CB 3.771 42.825 39.000 0.090 0.000 1.219 537 F HN 0.752 9.122 8.300 0.302 0.112 0.445 538 S N 1.783 117.618 115.700 0.225 0.000 2.743 538 S HA 0.007 4.502 4.470 0.042 0.000 0.230 538 S C -1.281 173.229 174.600 -0.149 0.000 0.950 538 S CA 1.082 59.306 58.200 0.040 0.000 0.976 538 S CB 0.488 63.663 63.200 -0.042 0.000 0.779 538 S HN 0.702 9.152 8.310 0.233 0.000 0.487 539 F N -0.865 119.179 119.950 0.157 0.000 2.787 539 F HA 0.049 4.600 4.527 0.040 0.000 0.340 539 F C -0.336 175.376 175.800 -0.148 0.000 1.232 539 F CA -0.653 57.368 58.000 0.035 0.000 1.051 539 F CB 2.752 41.772 39.000 0.033 0.000 1.330 539 F HN -0.665 7.728 8.300 0.361 0.124 0.522 540 K N 6.865 127.097 120.400 -0.279 0.000 2.049 540 K HA -0.516 2.830 4.320 -1.624 0.000 0.219 540 K C 0.988 177.412 176.600 -0.293 0.000 1.056 540 K CA 4.446 60.265 56.287 -0.781 0.000 0.946 540 K CB 0.028 32.176 32.500 -0.587 0.000 0.723 540 K HN 0.617 8.772 8.250 -0.158 0.000 0.453 541 S N -2.108 113.531 115.700 -0.101 0.000 2.359 541 S HA -0.360 4.053 4.470 -0.095 0.000 0.223 541 S C 2.236 176.771 174.600 -0.109 0.000 1.039 541 S CA 3.436 61.588 58.200 -0.080 0.000 1.042 541 S CB -1.211 61.962 63.200 -0.046 0.000 0.915 541 S HN 0.102 8.401 8.310 -0.018 0.000 0.439 542 Q N 1.480 121.246 119.800 -0.056 0.000 2.029 542 Q HA -0.354 3.934 4.340 -0.086 0.000 0.209 542 Q C 2.549 178.301 176.000 -0.413 0.000 0.999 542 Q CA 2.772 58.517 55.803 -0.096 0.000 0.857 542 Q CB -0.366 28.458 28.738 0.143 0.000 0.926 542 Q HN -0.777 7.457 8.270 0.046 0.064 0.415 543 L N -0.149 120.756 121.223 -0.530 0.000 2.021 543 L HA -0.375 2.734 4.340 -2.051 0.000 0.215 543 L C 1.751 178.372 176.870 -0.415 0.000 1.074 543 L CA 3.201 57.550 54.840 -0.818 0.000 0.760 543 L CB -0.417 41.501 42.059 -0.236 0.000 0.889 543 L HN -0.320 7.767 8.230 -0.239 0.000 0.433 544 I N -2.104 118.324 120.570 -0.236 0.000 2.286 544 I HA -0.508 3.602 4.170 -0.101 0.000 0.248 544 I C 2.488 178.519 176.117 -0.143 0.000 1.115 544 I CA 4.126 65.342 61.300 -0.140 0.000 1.392 544 I CB -0.203 37.736 38.000 -0.102 0.000 1.065 544 I HN -0.535 7.464 8.210 -0.228 0.074 0.418 545 I N -1.804 118.669 120.570 -0.162 0.000 2.394 545 I HA -0.601 3.510 4.170 -0.097 0.000 0.251 545 I C 1.449 177.496 176.117 -0.116 0.000 1.136 545 I CA 3.558 64.787 61.300 -0.119 0.000 1.425 545 I CB -0.358 37.586 38.000 -0.093 0.000 1.079 545 I HN -0.190 7.796 8.210 -0.189 0.111 0.425 546 H N 0.208 119.105 119.070 -0.290 0.000 2.343 546 H HA -0.235 4.244 4.556 -0.129 0.000 0.303 546 H C 2.361 177.584 175.328 -0.174 0.000 1.068 546 H CA 3.731 59.643 56.048 -0.226 0.000 1.359 546 H CB 0.280 29.831 29.762 -0.351 0.000 1.402 546 H HN -0.360 7.632 8.280 -0.259 0.133 0.515 547 Q N -0.282 119.316 119.800 -0.337 0.000 2.389 547 Q HA -0.389 3.810 4.340 -0.234 0.000 0.213 547 Q C 2.252 178.112 176.000 -0.232 0.000 0.989 547 Q CA 3.218 58.886 55.803 -0.224 0.000 0.891 547 Q CB -0.569 28.166 28.738 -0.004 0.000 0.923 547 Q HN 0.269 8.440 8.270 -0.165 0.000 0.455 548 R N -1.957 118.409 120.500 -0.224 0.000 2.159 548 R HA -0.318 3.961 4.340 -0.102 0.000 0.237 548 R C 1.972 178.157 176.300 -0.192 0.000 1.131 548 R CA 2.732 58.739 56.100 -0.156 0.000 0.982 548 R CB -0.341 29.887 30.300 -0.120 0.000 0.868 548 R HN -0.552 7.516 8.270 -0.220 0.069 0.453 549 I N -7.581 112.782 120.570 -0.345 0.000 2.493 549 I HA -0.257 3.790 4.170 -0.205 0.000 0.254 549 I C 0.653 176.588 176.117 -0.304 0.000 1.160 549 I CA 2.444 63.536 61.300 -0.348 0.000 1.445 549 I CB 0.065 37.784 38.000 -0.467 0.000 1.086 549 I HN -0.095 7.697 8.210 -0.461 0.141 0.433 550 H N -1.998 116.987 119.070 -0.141 0.000 2.448 550 H HA 0.059 4.579 4.556 -0.060 0.000 0.292 550 H C 0.745 176.038 175.328 -0.057 0.000 1.035 550 H CA 1.464 57.462 56.048 -0.083 0.000 1.349 550 H CB 0.729 30.444 29.762 -0.079 0.000 1.425 550 H HN -0.256 7.601 8.280 -0.460 0.147 0.539 551 T N -0.503 114.072 114.554 0.036 0.000 2.897 551 T HA 0.163 4.528 4.350 0.026 0.000 0.278 551 T C 0.214 174.906 174.700 -0.013 0.000 0.981 551 T CA -1.120 60.987 62.100 0.012 0.000 0.973 551 T CB 1.449 70.319 68.868 0.004 0.000 1.092 551 T HN -0.455 7.691 8.240 -0.009 0.088 0.543 552 G N 1.569 110.363 108.800 -0.010 0.000 2.350 552 G HA2 0.138 4.087 3.960 -0.018 0.000 0.306 552 G HA3 0.138 4.092 3.960 -0.010 0.000 0.306 552 G C -1.197 173.691 174.900 -0.021 0.000 1.094 552 G CA -0.404 44.688 45.100 -0.015 0.000 0.953 552 G HN 0.242 8.530 8.290 -0.004 0.000 0.420 553 E N 3.562 123.745 120.200 -0.027 0.000 2.385 553 E HA 0.071 4.404 4.350 -0.029 0.000 0.254 553 E C -0.651 175.936 176.600 -0.021 0.000 1.228 553 E CA -0.276 56.107 56.400 -0.029 0.000 0.956 553 E CB 1.004 30.682 29.700 -0.036 0.000 1.116 553 E HN 0.286 8.627 8.360 -0.030 0.000 0.507 554 S N -0.164 115.524 115.700 -0.021 0.000 2.750 554 S HA 0.305 4.766 4.470 -0.015 0.000 0.276 554 S C -1.184 173.406 174.600 -0.017 0.000 1.165 554 S CA -0.285 57.905 58.200 -0.017 0.000 1.047 554 S CB 0.574 63.766 63.200 -0.014 0.000 1.056 554 S HN 0.176 8.472 8.310 -0.024 0.000 0.481 555 G N 2.849 111.640 108.800 -0.015 0.000 2.664 555 G HA2 0.263 4.215 3.960 -0.014 0.000 0.303 555 G HA3 0.263 4.214 3.960 -0.016 0.000 0.303 555 G C -2.753 172.139 174.900 -0.012 0.000 1.243 555 G CA -0.008 45.083 45.100 -0.014 0.000 0.826 555 G HN 0.026 8.308 8.290 -0.014 0.000 0.498 556 P HA 0.125 4.540 4.420 -0.009 0.000 0.272 556 P C -1.146 176.149 177.300 -0.009 0.000 1.240 556 P CA -0.704 62.390 63.100 -0.010 0.000 0.791 556 P CB 0.921 32.616 31.700 -0.009 0.000 0.978 557 S N 0.717 116.412 115.700 -0.008 0.000 2.499 557 S HA 0.084 4.550 4.470 -0.008 0.000 0.275 557 S C -0.366 174.230 174.600 -0.007 0.000 1.257 557 S CA 0.514 58.710 58.200 -0.007 0.000 1.050 557 S CB 0.068 63.265 63.200 -0.006 0.000 0.937 557 S HN 0.034 8.340 8.310 -0.007 0.000 0.490 558 S N 4.128 119.823 115.700 -0.007 0.000 2.542 558 S HA 0.239 4.706 4.470 -0.006 0.000 0.276 558 S C -0.660 173.936 174.600 -0.006 0.000 1.148 558 S CA 0.244 58.440 58.200 -0.006 0.000 0.886 558 S CB 0.628 63.824 63.200 -0.007 0.000 1.109 558 S HN 0.074 8.380 8.310 -0.007 0.000 0.458 559 G N 0.000 108.797 108.800 -0.005 0.000 5.446 559 G HA2 0.000 nan 3.960 nan 0.000 0.244 559 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 559 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 559 G HN 0.000 8.287 8.290 -0.004 0.000 0.925