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 2jy5_1_A DATA FIRST_RESID 536 DATA SEQUENCE GSPEFQNPEV RFQQQLEQLS AMGFLNREAN LQALIATGGD INAAIERLLG DATA SEQUENCE SS 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 536 G HA2 0.000 nan 3.960 nan 0.000 0.244 536 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 536 G C 0.000 174.868 174.900 -0.054 0.000 0.946 536 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 537 S N 1.206 116.856 115.700 -0.082 0.000 2.680 537 S HA 0.301 4.692 4.470 -0.132 0.000 0.140 537 S C -2.610 171.888 174.600 -0.170 0.000 1.357 537 S CA -0.735 57.397 58.200 -0.115 0.000 1.201 537 S CB 2.158 65.317 63.200 -0.069 0.000 1.547 537 S HN 0.229 8.490 8.310 -0.081 0.000 0.411 538 P HA 0.251 4.559 4.420 -0.187 0.000 0.289 538 P C -1.419 175.644 177.300 -0.395 0.000 1.299 538 P CA -0.532 62.406 63.100 -0.271 0.000 0.766 538 P CB 0.799 32.342 31.700 -0.262 0.000 1.226 539 E N -1.645 118.366 120.200 -0.315 0.000 2.109 539 E HA 0.189 4.352 4.350 -0.312 0.000 0.278 539 E C 0.672 177.083 176.600 -0.314 0.000 0.954 539 E CA -0.718 55.510 56.400 -0.285 0.000 0.779 539 E CB 0.298 29.915 29.700 -0.139 0.000 1.093 539 E HN 0.127 8.346 8.360 -0.234 0.000 0.401 540 F N 4.063 123.889 119.950 -0.207 0.000 2.449 540 F HA -0.330 3.998 4.527 -0.332 0.000 0.299 540 F C 1.060 176.679 175.800 -0.303 0.000 1.092 540 F CA 2.594 60.376 58.000 -0.363 0.000 1.446 540 F CB -0.083 38.527 39.000 -0.649 0.000 1.084 540 F HN 0.794 8.860 8.300 -0.390 0.000 0.567 541 Q N -0.970 118.799 119.800 -0.052 0.000 2.020 541 Q HA -0.242 4.075 4.340 -0.039 0.000 0.202 541 Q C 0.310 176.286 176.000 -0.039 0.000 0.982 541 Q CA 1.590 57.368 55.803 -0.042 0.000 0.838 541 Q CB -0.076 28.643 28.738 -0.032 0.000 0.899 541 Q HN -0.163 7.999 8.270 -0.057 0.075 0.423 542 N N 0.052 118.722 118.700 -0.051 0.000 2.356 542 N HA -0.065 4.660 4.740 -0.026 0.000 0.252 542 N C -0.641 174.858 175.510 -0.019 0.000 1.241 542 N CA -0.561 52.467 53.050 -0.036 0.000 0.861 542 N CB -0.227 38.230 38.487 -0.049 0.000 1.075 542 N HN -0.671 7.667 8.380 -0.070 0.000 0.461 543 P HA 0.041 4.478 4.420 0.029 0.000 0.249 543 P C -0.061 177.251 177.300 0.020 0.000 1.241 543 P CA 0.945 64.056 63.100 0.017 0.000 0.781 543 P CB 0.397 32.108 31.700 0.018 0.000 1.088 544 E N -1.345 118.858 120.200 0.005 0.000 2.028 544 E HA -0.295 4.062 4.350 0.012 0.000 0.190 544 E C 1.712 178.322 176.600 0.017 0.000 0.984 544 E CA 2.721 59.125 56.400 0.006 0.000 0.800 544 E CB -1.386 28.308 29.700 -0.010 0.000 0.758 544 E HN 0.022 8.271 8.360 -0.007 0.106 0.448 545 V N -0.590 119.329 119.914 0.008 0.000 2.343 545 V HA -0.369 3.767 4.120 0.027 0.000 0.247 545 V C 0.116 176.263 176.094 0.088 0.000 1.051 545 V CA 2.648 64.967 62.300 0.032 0.000 1.036 545 V CB -0.312 31.510 31.823 -0.002 0.000 0.654 545 V HN -0.426 7.755 8.190 -0.015 0.000 0.451 546 R N -5.434 115.122 120.500 0.094 0.000 3.656 546 R HA -0.390 4.022 4.340 0.120 0.000 0.297 546 R C -0.477 175.983 176.300 0.268 0.000 1.166 546 R CA 1.117 57.299 56.100 0.137 0.000 0.799 546 R CB -1.555 28.806 30.300 0.102 0.000 1.285 546 R HN -0.724 7.580 8.270 0.060 0.002 0.477 547 F N -4.832 115.196 119.950 0.131 0.000 3.006 547 F HA -0.504 4.224 4.527 0.336 0.000 0.289 547 F C -0.299 175.577 175.800 0.127 0.000 0.772 547 F CA 0.963 59.061 58.000 0.164 0.000 1.162 547 F CB -1.711 37.320 39.000 0.051 0.000 1.382 547 F HN 0.374 8.777 8.300 0.195 0.014 0.406 548 Q N -2.974 117.002 119.800 0.293 0.000 2.443 548 Q HA -0.687 3.815 4.340 0.137 -0.079 0.365 548 Q C 1.750 177.841 176.000 0.151 0.000 1.971 548 Q CA 3.598 59.513 55.803 0.187 0.000 0.829 548 Q CB -1.022 27.820 28.738 0.172 0.000 1.126 548 Q HN -0.018 8.245 8.270 0.244 0.154 0.867 549 Q N -1.769 118.129 119.800 0.163 0.000 2.020 549 Q HA -0.292 4.087 4.340 0.066 0.000 0.198 549 Q C 2.596 178.608 176.000 0.020 0.000 0.974 549 Q CA 2.883 58.736 55.803 0.084 0.000 0.829 549 Q CB -0.715 28.071 28.738 0.080 0.000 0.894 549 Q HN -0.266 8.129 8.270 0.234 0.015 0.433 550 Q N -2.167 117.618 119.800 -0.026 0.000 2.112 550 Q HA -0.306 3.886 4.340 -0.246 0.000 0.206 550 Q C 2.382 178.319 176.000 -0.107 0.000 0.987 550 Q CA 2.547 58.213 55.803 -0.229 0.000 0.858 550 Q CB -0.712 27.570 28.738 -0.761 0.000 0.905 550 Q HN 0.079 8.389 8.270 0.067 0.000 0.420 551 L N -1.758 119.480 121.223 0.024 0.000 2.046 551 L HA -0.260 4.091 4.340 0.018 0.000 0.208 551 L C 1.408 178.297 176.870 0.031 0.000 1.077 551 L CA 3.693 58.560 54.840 0.045 0.000 0.747 551 L CB -0.603 41.516 42.059 0.100 0.000 0.896 551 L HN -0.779 7.397 8.230 0.110 0.120 0.432 552 E N -1.513 118.707 120.200 0.034 0.000 2.171 552 E HA -0.445 3.930 4.350 0.042 0.000 0.197 552 E C 2.290 178.902 176.600 0.021 0.000 0.997 552 E CA 3.159 59.578 56.400 0.032 0.000 0.810 552 E CB -0.814 28.904 29.700 0.031 0.000 0.738 552 E HN -0.115 8.150 8.360 0.044 0.121 0.467 553 Q N -0.665 119.132 119.800 -0.006 0.000 2.008 553 Q HA -0.206 4.136 4.340 0.002 0.000 0.196 553 Q C 2.568 178.574 176.000 0.012 0.000 0.973 553 Q CA 3.059 58.855 55.803 -0.012 0.000 0.826 553 Q CB -0.080 28.626 28.738 -0.053 0.000 0.894 553 Q HN -0.705 7.422 8.270 -0.024 0.129 0.439 554 L N -1.209 120.001 121.223 -0.021 0.000 2.127 554 L HA -0.411 3.936 4.340 0.012 0.000 0.211 554 L C 2.396 179.358 176.870 0.152 0.000 1.089 554 L CA 2.742 57.576 54.840 -0.010 0.000 0.757 554 L CB -0.215 41.736 42.059 -0.181 0.000 0.899 554 L HN -0.588 7.604 8.230 -0.063 0.000 0.434 555 S N -1.420 114.347 115.700 0.113 0.000 2.368 555 S HA -0.243 4.527 4.470 0.224 -0.166 0.224 555 S C 1.901 176.576 174.600 0.125 0.000 1.029 555 S CA 2.619 60.907 58.200 0.147 0.000 0.988 555 S CB -0.049 63.206 63.200 0.092 0.000 0.838 555 S HN 0.321 8.544 8.310 0.058 0.123 0.462 556 A N 0.926 123.797 122.820 0.086 0.000 2.024 556 A HA -0.202 4.147 4.320 0.047 0.000 0.220 556 A C 1.192 178.818 177.584 0.069 0.000 1.164 556 A CA 2.582 54.656 52.037 0.061 0.000 0.643 556 A CB -0.537 18.487 19.000 0.039 0.000 0.806 556 A HN -0.100 7.898 8.150 0.068 0.193 0.451 557 M N -1.914 117.762 119.600 0.126 0.000 2.608 557 M HA 0.046 4.561 4.480 0.059 0.000 0.224 557 M C 0.072 176.389 176.300 0.028 0.000 1.204 557 M CA -1.814 53.555 55.300 0.115 0.000 0.984 557 M CB -1.141 31.582 32.600 0.205 0.000 1.691 557 M HN -0.613 7.640 8.290 0.178 0.144 0.469 558 G N 0.018 108.826 108.800 0.013 0.000 2.212 558 G HA2 -0.383 3.553 3.960 -0.041 0.000 0.255 558 G HA3 -0.383 3.487 3.960 -0.150 0.000 0.255 558 G C -1.276 173.496 174.900 -0.214 0.000 1.062 558 G CA 0.273 45.317 45.100 -0.094 0.000 0.815 558 G HN -0.228 7.969 8.290 0.057 0.127 0.497 559 F N -0.300 119.652 119.950 0.003 0.000 2.415 559 F HA 0.204 4.733 4.527 0.004 0.000 0.348 559 F C -0.588 175.217 175.800 0.009 0.000 1.119 559 F CA -0.713 57.290 58.000 0.005 0.000 1.069 559 F CB 1.620 40.623 39.000 0.005 0.000 1.124 559 F HN -0.818 7.520 8.300 0.241 0.107 0.472 560 L N 2.684 124.006 121.223 0.165 0.000 2.513 560 L HA 0.018 4.414 4.340 0.093 0.000 0.222 560 L C -0.134 176.810 176.870 0.123 0.000 1.096 560 L CA 0.878 55.783 54.840 0.107 0.000 0.857 560 L CB 0.593 42.684 42.059 0.053 0.000 1.026 560 L HN 0.273 8.584 8.230 0.135 0.000 0.469 561 N N -1.705 117.102 118.700 0.179 0.000 2.671 561 N HA -0.126 4.670 4.740 0.094 0.000 0.274 561 N C 0.224 175.792 175.510 0.096 0.000 1.188 561 N CA -0.098 53.030 53.050 0.130 0.000 1.065 561 N CB -1.224 37.352 38.487 0.149 0.000 1.415 561 N HN -0.092 8.413 8.380 0.271 0.037 0.511 562 R N 2.746 123.293 120.500 0.078 0.000 2.080 562 R HA -0.357 4.024 4.340 0.068 0.000 0.236 562 R C 2.322 178.651 176.300 0.049 0.000 1.137 562 R CA 2.773 58.911 56.100 0.063 0.000 0.943 562 R CB -0.700 29.636 30.300 0.059 0.000 0.846 562 R HN -0.226 8.068 8.270 0.074 0.021 0.431 563 E N -1.143 119.083 120.200 0.044 0.000 2.171 563 E HA -0.276 4.099 4.350 0.043 0.000 0.197 563 E C 1.586 178.203 176.600 0.027 0.000 0.997 563 E CA 3.236 59.658 56.400 0.037 0.000 0.810 563 E CB -1.234 28.484 29.700 0.031 0.000 0.738 563 E HN 0.512 8.899 8.360 0.045 0.000 0.467 564 A N -2.787 120.042 122.820 0.014 0.000 2.066 564 A HA -0.250 4.063 4.320 -0.011 0.000 0.218 564 A C 1.170 178.714 177.584 -0.067 0.000 1.157 564 A CA 2.778 54.803 52.037 -0.021 0.000 0.670 564 A CB -0.463 18.525 19.000 -0.021 0.000 0.804 564 A HN -0.398 7.735 8.150 0.027 0.033 0.453 565 N N -0.286 118.383 118.700 -0.052 0.000 2.173 565 N HA -0.203 4.431 4.740 -0.176 0.000 0.184 565 N C 1.770 177.286 175.510 0.011 0.000 1.025 565 N CA 2.409 55.412 53.050 -0.078 0.000 0.852 565 N CB -0.114 38.346 38.487 -0.044 0.000 0.998 565 N HN 0.016 8.198 8.380 -0.009 0.193 0.427 566 L N 1.314 122.592 121.223 0.092 0.000 2.013 566 L HA -0.375 4.189 4.340 0.373 0.000 0.212 566 L C 1.669 178.663 176.870 0.206 0.000 1.073 566 L CA 3.719 58.689 54.840 0.216 0.000 0.753 566 L CB -0.070 42.080 42.059 0.153 0.000 0.890 566 L HN -0.407 7.865 8.230 0.071 0.000 0.432 567 Q N -1.593 118.262 119.800 0.092 0.000 2.123 567 Q HA -0.346 4.050 4.340 0.093 0.000 0.199 567 Q C 2.077 178.099 176.000 0.037 0.000 0.966 567 Q CA 3.012 58.854 55.803 0.065 0.000 0.845 567 Q CB 0.034 28.790 28.738 0.030 0.000 0.907 567 Q HN -0.500 7.806 8.270 0.060 0.000 0.439 568 A N 0.210 123.022 122.820 -0.014 0.000 1.972 568 A HA -0.293 3.997 4.320 -0.050 0.000 0.219 568 A C 2.119 179.670 177.584 -0.054 0.000 1.169 568 A CA 3.105 55.105 52.037 -0.061 0.000 0.635 568 A CB -0.699 18.215 19.000 -0.142 0.000 0.810 568 A HN -0.276 7.783 8.150 -0.027 0.075 0.446 569 L N -2.573 118.629 121.223 -0.034 0.000 2.109 569 L HA -0.098 4.120 4.340 -0.202 0.000 0.207 569 L C 2.949 179.849 176.870 0.049 0.000 1.086 569 L CA 2.817 57.583 54.840 -0.124 0.000 0.760 569 L CB -0.727 41.127 42.059 -0.341 0.000 0.910 569 L HN -0.008 8.111 8.230 0.020 0.122 0.437 570 I N -0.246 120.464 120.570 0.234 0.000 2.315 570 I HA -0.370 4.006 4.170 0.344 0.000 0.248 570 I C 2.304 178.473 176.117 0.087 0.000 1.117 570 I CA 2.582 64.016 61.300 0.223 0.000 1.404 570 I CB -1.348 36.741 38.000 0.149 0.000 1.071 570 I HN -0.307 7.940 8.210 0.225 0.098 0.419 571 A N -1.455 121.391 122.820 0.044 0.000 2.123 571 A HA -0.037 4.294 4.320 0.017 0.000 0.214 571 A C 0.667 178.247 177.584 -0.007 0.000 1.152 571 A CA 2.395 54.440 52.037 0.013 0.000 0.728 571 A CB -0.146 18.855 19.000 0.002 0.000 0.814 571 A HN -0.120 8.057 8.150 0.044 0.000 0.464 572 T N -6.710 107.830 114.554 -0.023 0.000 3.069 572 T HA 0.157 4.484 4.350 -0.038 0.000 0.252 572 T C 0.750 175.416 174.700 -0.056 0.000 1.053 572 T CA -1.407 60.664 62.100 -0.048 0.000 0.964 572 T CB 0.320 69.142 68.868 -0.077 0.000 1.005 572 T HN -0.573 7.487 8.240 -0.018 0.169 0.532 573 G N 1.365 110.145 108.800 -0.033 0.000 2.361 573 G HA2 -0.475 3.486 3.960 0.001 0.000 0.294 573 G HA3 -0.475 3.470 3.960 -0.026 0.000 0.294 573 G C 0.164 175.011 174.900 -0.089 0.000 1.004 573 G CA 0.820 45.900 45.100 -0.034 0.000 0.870 573 G HN -0.405 7.827 8.290 -0.004 0.056 0.510 574 G N -2.505 106.193 108.800 -0.170 0.000 2.238 574 G HA2 -0.408 3.333 3.960 -0.366 0.000 0.217 574 G HA3 -0.408 3.447 3.960 -0.175 0.000 0.217 574 G C -0.627 174.166 174.900 -0.177 0.000 0.996 574 G CA -0.330 44.633 45.100 -0.227 0.000 0.632 574 G HN -0.335 7.814 8.290 -0.182 0.031 0.503 575 D N 4.315 124.639 120.400 -0.127 0.000 2.545 575 D HA 0.110 4.696 4.640 -0.090 0.000 0.227 575 D C 0.691 176.924 176.300 -0.111 0.000 1.150 575 D CA 0.631 54.572 54.000 -0.098 0.000 1.046 575 D CB -1.188 39.571 40.800 -0.068 0.000 1.098 575 D HN 0.006 8.118 8.370 -0.112 0.190 0.502 576 I N 1.218 121.710 120.570 -0.130 0.000 2.394 576 I HA -0.458 3.617 4.170 -0.159 0.000 0.251 576 I C 1.172 177.235 176.117 -0.090 0.000 1.136 576 I CA 2.952 64.172 61.300 -0.133 0.000 1.425 576 I CB -0.220 37.696 38.000 -0.140 0.000 1.079 576 I HN -0.120 7.981 8.210 -0.132 0.029 0.425 577 N N 0.577 119.238 118.700 -0.064 0.000 2.106 577 N HA -0.346 4.381 4.740 -0.022 0.000 0.188 577 N C 1.603 177.093 175.510 -0.033 0.000 1.029 577 N CA 3.493 56.522 53.050 -0.036 0.000 0.848 577 N CB -0.586 37.883 38.487 -0.029 0.000 1.007 577 N HN 0.201 8.509 8.380 -0.069 0.030 0.423 578 A N -1.666 121.128 122.820 -0.043 0.000 1.972 578 A HA -0.128 4.177 4.320 -0.025 0.000 0.219 578 A C 1.476 179.032 177.584 -0.048 0.000 1.169 578 A CA 2.560 54.575 52.037 -0.038 0.000 0.635 578 A CB -0.687 18.289 19.000 -0.040 0.000 0.810 578 A HN 0.089 8.208 8.150 -0.051 0.000 0.446 579 A N -1.909 120.867 122.820 -0.073 0.000 1.968 579 A HA -0.246 4.020 4.320 -0.090 0.000 0.217 579 A C 1.901 179.412 177.584 -0.122 0.000 1.169 579 A CA 2.607 54.581 52.037 -0.104 0.000 0.638 579 A CB -0.578 18.339 19.000 -0.138 0.000 0.812 579 A HN -0.240 7.731 8.150 -0.079 0.131 0.446 580 I N -1.414 119.107 120.570 -0.082 0.000 2.226 580 I HA -0.646 3.455 4.170 -0.115 0.000 0.245 580 I C 1.929 178.075 176.117 0.049 0.000 1.100 580 I CA 4.266 65.555 61.300 -0.019 0.000 1.374 580 I CB -0.498 37.540 38.000 0.063 0.000 1.057 580 I HN 0.158 8.123 8.210 -0.064 0.207 0.413 581 E N -1.601 118.614 120.200 0.025 0.000 2.106 581 E HA -0.322 4.065 4.350 0.061 0.000 0.192 581 E C 2.073 178.689 176.600 0.026 0.000 0.984 581 E CA 2.885 59.306 56.400 0.035 0.000 0.806 581 E CB -0.400 29.310 29.700 0.017 0.000 0.750 581 E HN -0.463 7.898 8.360 0.002 0.000 0.458 582 R N -1.013 119.484 120.500 -0.005 0.000 2.075 582 R HA -0.162 4.179 4.340 0.002 0.000 0.226 582 R C 2.088 178.380 176.300 -0.013 0.000 1.114 582 R CA 2.665 58.759 56.100 -0.011 0.000 0.972 582 R CB 0.172 30.456 30.300 -0.027 0.000 0.869 582 R HN -0.713 7.454 8.270 -0.022 0.089 0.437 583 L N 0.583 121.771 121.223 -0.058 0.000 2.046 583 L HA -0.055 4.456 4.340 -0.088 -0.223 0.208 583 L C 1.758 178.661 176.870 0.054 0.000 1.077 583 L CA 2.836 57.613 54.840 -0.105 0.000 0.747 583 L CB -0.139 41.689 42.059 -0.385 0.000 0.896 583 L HN 0.148 8.213 8.230 -0.084 0.114 0.432 584 L N -4.583 116.754 121.223 0.191 0.000 2.362 584 L HA -0.095 4.496 4.340 0.419 0.000 0.219 584 L C 1.368 178.319 176.870 0.135 0.000 1.134 584 L CA 1.495 56.510 54.840 0.293 0.000 0.807 584 L CB -0.342 41.905 42.059 0.312 0.000 0.927 584 L HN -0.561 7.760 8.230 0.152 0.000 0.447 585 G N -1.126 107.724 108.800 0.083 0.000 2.604 585 G HA2 -0.279 3.709 3.960 0.047 0.000 0.216 585 G HA3 -0.279 3.764 3.960 0.035 -0.062 0.216 585 G C 0.422 175.350 174.900 0.047 0.000 1.265 585 G CA 1.711 46.841 45.100 0.050 0.000 0.804 585 G HN -0.352 7.803 8.290 0.073 0.179 0.579 586 S N -2.114 113.610 115.700 0.039 0.000 4.193 586 S HA -0.004 4.490 4.470 0.041 0.000 0.211 586 S C -0.341 174.279 174.600 0.032 0.000 1.162 586 S CA -0.186 58.035 58.200 0.035 0.000 1.039 586 S CB 1.402 64.616 63.200 0.023 0.000 1.371 586 S HN -0.519 7.811 8.310 0.032 0.000 0.550 587 S N 0.000 115.711 115.700 0.018 0.000 2.498 587 S HA 0.000 4.478 4.470 0.014 0.000 0.327 587 S CA 0.000 58.205 58.200 0.008 0.000 1.107 587 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 587 S HN 0.000 8.318 8.310 0.014 0.000 0.517