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 2k1k_1_A DATA FIRST_RESID 536 DATA SEQUENCE SPPVSRGLTG GEIVAVIFGL LLGAALLLGI LVFRSRRA 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 S HA 0.000 4.474 4.470 0.007 0.000 0.327 536 S C 0.000 174.603 174.600 0.006 0.000 1.055 536 S CA 0.000 58.204 58.200 0.006 0.000 1.107 536 S CB 0.000 63.204 63.200 0.007 0.000 0.593 537 P HA 0.249 4.672 4.420 0.004 0.000 0.273 537 P C -1.215 176.088 177.300 0.005 0.000 1.250 537 P CA -1.058 62.044 63.100 0.005 0.000 0.793 537 P CB 0.063 31.765 31.700 0.004 0.000 1.011 538 P HA -0.122 4.302 4.420 0.006 0.000 0.219 538 P C -1.026 176.277 177.300 0.005 0.000 1.150 538 P CA 1.439 64.541 63.100 0.005 0.000 0.814 538 P CB 0.355 32.058 31.700 0.004 0.000 0.787 539 V N -9.520 110.396 119.914 0.004 0.000 3.226 539 V HA 0.219 4.341 4.120 0.003 0.000 0.304 539 V C -1.653 174.443 176.094 0.003 0.000 1.336 539 V CA -1.581 60.721 62.300 0.003 0.000 1.066 539 V CB 2.295 34.119 31.823 0.003 0.000 1.087 539 V HN -0.727 7.465 8.190 0.004 0.000 0.451 540 S N -0.203 115.498 115.700 0.002 0.000 3.160 540 S HA -0.360 4.111 4.470 0.001 0.000 0.634 540 S C -0.479 174.122 174.600 0.002 0.000 2.861 540 S CA 0.820 59.021 58.200 0.002 0.000 3.097 540 S CB -0.174 63.027 63.200 0.001 0.000 0.331 540 S HN 0.206 8.517 8.310 0.002 0.000 1.767 541 R N -2.355 118.146 120.500 0.002 0.000 3.770 541 R HA -0.278 4.063 4.340 0.002 0.000 0.305 541 R C -0.348 175.953 176.300 0.003 0.000 1.184 541 R CA 0.507 56.608 56.100 0.002 0.000 0.823 541 R CB -2.179 28.123 30.300 0.003 0.000 1.285 541 R HN 0.579 8.850 8.270 0.002 0.000 0.499 542 G N -4.678 104.123 108.800 0.002 0.000 2.212 542 G HA2 -0.275 3.686 3.960 0.002 0.000 0.267 542 G HA3 -0.275 3.686 3.960 0.002 0.000 0.267 542 G C -1.225 173.677 174.900 0.003 0.000 1.002 542 G CA 0.175 45.276 45.100 0.002 0.000 0.729 542 G HN 0.050 8.315 8.290 0.002 0.026 0.517 543 L N -0.684 120.541 121.223 0.004 0.000 2.476 543 L HA 0.476 4.950 4.340 0.006 -0.130 0.269 543 L C -2.632 174.242 176.870 0.005 0.000 0.965 543 L CA -0.353 54.490 54.840 0.005 0.000 0.845 543 L CB 1.848 43.910 42.059 0.006 0.000 1.259 543 L HN -0.355 7.704 8.230 0.003 0.173 0.403 544 T N -0.768 113.790 114.554 0.006 0.000 2.864 544 T HA 0.330 4.683 4.350 0.006 0.000 0.299 544 T C 0.758 175.463 174.700 0.010 0.000 1.166 544 T CA -2.171 59.933 62.100 0.007 0.000 1.007 544 T CB 3.707 72.578 68.868 0.004 0.000 1.219 544 T HN -0.847 7.482 8.240 0.007 -0.085 0.506 545 G N 1.039 109.846 108.800 0.010 0.000 2.476 545 G HA2 -0.376 3.593 3.960 0.016 0.000 0.218 545 G HA3 -0.376 3.592 3.960 0.014 0.000 0.218 545 G C 0.570 175.481 174.900 0.018 0.000 1.164 545 G CA 2.442 47.551 45.100 0.015 0.000 0.768 545 G HN 0.624 8.919 8.290 0.009 0.000 0.560 546 G N 1.043 109.851 108.800 0.013 0.000 2.432 546 G HA2 -0.298 3.672 3.960 0.017 0.000 0.219 546 G HA3 -0.298 3.664 3.960 0.003 0.000 0.219 546 G C 1.514 176.422 174.900 0.013 0.000 1.135 546 G CA 1.432 46.539 45.100 0.011 0.000 0.767 546 G HN -0.427 7.865 8.290 0.009 0.003 0.550 547 E N 2.117 122.324 120.200 0.011 0.000 2.072 547 E HA -0.346 4.009 4.350 0.009 0.000 0.191 547 E C 2.426 179.040 176.600 0.023 0.000 0.985 547 E CA 2.560 58.968 56.400 0.013 0.000 0.801 547 E CB -0.196 29.509 29.700 0.009 0.000 0.750 547 E HN -0.747 7.490 8.360 0.010 0.129 0.452 548 I N -0.223 120.362 120.570 0.026 0.000 2.133 548 I HA -0.473 3.715 4.170 0.029 0.000 0.238 548 I C 1.742 177.888 176.117 0.049 0.000 1.074 548 I CA 4.576 65.895 61.300 0.032 0.000 1.342 548 I CB -0.027 37.988 38.000 0.026 0.000 1.053 548 I HN -0.428 7.795 8.210 0.021 0.000 0.404 549 V N -2.030 117.919 119.914 0.057 0.000 2.469 549 V HA -0.510 3.664 4.120 0.089 0.000 0.251 549 V C 1.584 177.763 176.094 0.142 0.000 1.064 549 V CA 3.992 66.349 62.300 0.094 0.000 1.066 549 V CB -0.601 31.278 31.823 0.093 0.000 0.667 549 V HN -0.213 8.004 8.190 0.045 0.000 0.461 550 A N 0.483 123.356 122.820 0.089 0.000 1.873 550 A HA -0.268 4.095 4.320 0.072 0.000 0.215 550 A C 1.875 179.524 177.584 0.108 0.000 1.186 550 A CA 3.231 55.312 52.037 0.073 0.000 0.616 550 A CB -0.769 18.236 19.000 0.009 0.000 0.823 550 A HN -0.288 7.787 8.150 0.057 0.110 0.442 551 V N -0.003 119.957 119.914 0.076 0.000 2.287 551 V HA -0.456 3.701 4.120 0.061 0.000 0.248 551 V C 1.882 178.029 176.094 0.087 0.000 1.053 551 V CA 3.665 66.006 62.300 0.068 0.000 1.027 551 V CB -0.411 31.438 31.823 0.043 0.000 0.646 551 V HN -0.429 7.796 8.190 0.059 0.000 0.447 552 I N -0.789 119.833 120.570 0.087 0.000 2.361 552 I HA -0.474 3.722 4.170 0.043 0.000 0.251 552 I C 1.181 177.350 176.117 0.087 0.000 1.133 552 I CA 3.275 64.615 61.300 0.066 0.000 1.413 552 I CB -0.281 37.744 38.000 0.042 0.000 1.073 552 I HN -0.398 7.861 8.210 0.082 0.000 0.424 553 F N 0.957 120.909 119.950 0.004 0.000 2.084 553 F HA -0.304 4.226 4.527 0.005 0.000 0.296 553 F C 1.606 177.410 175.800 0.006 0.000 1.111 553 F CA 3.776 61.779 58.000 0.005 0.000 1.224 553 F CB -0.030 38.972 39.000 0.004 0.000 0.991 553 F HN -0.302 8.037 8.300 0.270 0.123 0.471 554 G N -2.757 106.243 108.800 0.333 0.000 2.464 554 G HA2 -0.320 3.797 3.960 0.261 0.000 0.217 554 G HA3 -0.320 3.730 3.960 0.149 0.000 0.217 554 G C 0.117 175.085 174.900 0.112 0.000 1.138 554 G CA 1.666 46.890 45.100 0.208 0.000 0.793 554 G HN -0.109 8.355 8.290 0.290 0.000 0.539 555 L N 0.830 122.104 121.223 0.085 0.000 2.072 555 L HA -0.122 4.243 4.340 0.042 0.000 0.205 555 L C 1.418 178.302 176.870 0.024 0.000 1.079 555 L CA 2.541 57.408 54.840 0.045 0.000 0.752 555 L CB -0.138 41.942 42.059 0.036 0.000 0.906 555 L HN -0.059 8.210 8.230 0.102 0.023 0.436 556 L N -1.556 119.670 121.223 0.005 0.000 2.005 556 L HA -0.394 3.933 4.340 -0.022 0.000 0.207 556 L C 2.248 179.100 176.870 -0.029 0.000 1.072 556 L CA 3.381 58.202 54.840 -0.031 0.000 0.744 556 L CB -0.209 41.800 42.059 -0.082 0.000 0.895 556 L HN -0.074 8.052 8.230 0.015 0.113 0.433 557 L N -3.861 117.343 121.223 -0.031 0.000 2.201 557 L HA -0.281 4.044 4.340 -0.025 0.000 0.212 557 L C 2.536 179.426 176.870 0.034 0.000 1.105 557 L CA 2.377 57.215 54.840 -0.004 0.000 0.775 557 L CB -0.740 41.334 42.059 0.025 0.000 0.913 557 L HN -0.386 7.820 8.230 -0.039 0.000 0.440 558 G N -0.843 107.984 108.800 0.044 0.000 2.464 558 G HA2 -0.338 3.652 3.960 0.050 0.000 0.214 558 G HA3 -0.338 3.743 3.960 0.045 -0.094 0.214 558 G C 0.444 175.362 174.900 0.030 0.000 1.218 558 G CA 1.824 46.950 45.100 0.043 0.000 0.794 558 G HN -0.167 7.940 8.290 0.048 0.211 0.542 559 A N 1.430 124.262 122.820 0.020 0.000 1.898 559 A HA -0.210 4.120 4.320 0.015 0.000 0.216 559 A C 1.789 179.380 177.584 0.012 0.000 1.181 559 A CA 2.791 54.836 52.037 0.013 0.000 0.620 559 A CB -0.678 18.326 19.000 0.007 0.000 0.819 559 A HN -0.397 7.764 8.150 0.020 0.000 0.442 560 A N -0.784 122.041 122.820 0.008 0.000 1.859 560 A HA -0.311 4.009 4.320 0.001 0.000 0.217 560 A C 1.731 179.331 177.584 0.027 0.000 1.198 560 A CA 3.057 55.098 52.037 0.008 0.000 0.629 560 A CB -0.865 18.133 19.000 -0.003 0.000 0.830 560 A HN -0.267 7.885 8.150 0.004 0.000 0.446 561 L N -1.776 119.470 121.223 0.037 0.000 2.079 561 L HA -0.262 4.125 4.340 0.078 0.000 0.210 561 L C 1.603 178.511 176.870 0.064 0.000 1.081 561 L CA 2.572 57.448 54.840 0.059 0.000 0.752 561 L CB -0.173 41.918 42.059 0.054 0.000 0.896 561 L HN -0.625 7.623 8.230 0.030 0.000 0.433 562 L N -1.085 120.164 121.223 0.043 0.000 1.976 562 L HA -0.442 3.925 4.340 0.045 0.000 0.209 562 L C 1.863 178.751 176.870 0.031 0.000 1.071 562 L CA 3.231 58.094 54.840 0.037 0.000 0.746 562 L CB -0.373 41.701 42.059 0.025 0.000 0.890 562 L HN -0.569 7.583 8.230 0.036 0.099 0.432 563 L N -2.032 119.199 121.223 0.013 0.000 2.043 563 L HA -0.412 3.919 4.340 -0.016 0.000 0.212 563 L C 2.092 178.943 176.870 -0.032 0.000 1.075 563 L CA 3.272 58.104 54.840 -0.013 0.000 0.752 563 L CB -0.398 41.647 42.059 -0.024 0.000 0.891 563 L HN 0.408 8.645 8.230 0.013 0.000 0.432 564 G N -1.284 107.519 108.800 0.006 0.000 2.511 564 G HA2 -0.396 3.451 3.960 -0.188 0.000 0.216 564 G HA3 -0.396 3.665 3.960 0.167 0.000 0.216 564 G C 1.455 176.427 174.900 0.120 0.000 1.218 564 G CA 2.201 47.309 45.100 0.013 0.000 0.788 564 G HN -0.257 8.045 8.290 0.031 0.007 0.560 565 I N 2.168 122.882 120.570 0.240 0.000 2.248 565 I HA -0.461 3.966 4.170 0.429 0.000 0.248 565 I C 2.144 178.346 176.117 0.141 0.000 1.107 565 I CA 2.105 63.556 61.300 0.253 0.000 1.373 565 I CB -1.091 36.993 38.000 0.140 0.000 1.055 565 I HN -0.366 7.955 8.210 0.185 0.000 0.418 566 L N -2.349 118.906 121.223 0.053 0.000 2.046 566 L HA -0.309 4.048 4.340 0.029 0.000 0.208 566 L C 2.172 179.026 176.870 -0.026 0.000 1.077 566 L CA 3.315 58.162 54.840 0.012 0.000 0.747 566 L CB -0.439 41.616 42.059 -0.007 0.000 0.896 566 L HN -0.247 7.910 8.230 0.046 0.100 0.432 567 V N -2.225 117.620 119.914 -0.115 0.000 2.719 567 V HA -0.313 3.730 4.120 -0.128 0.000 0.252 567 V C 2.024 177.995 176.094 -0.205 0.000 1.065 567 V CA 2.897 65.072 62.300 -0.208 0.000 1.086 567 V CB -0.444 31.167 31.823 -0.354 0.000 0.700 567 V HN -0.502 7.511 8.190 -0.133 0.097 0.467 568 F N -1.047 118.903 119.950 0.000 0.000 2.512 568 F HA -0.171 4.356 4.527 0.000 0.000 0.296 568 F C 2.159 177.959 175.800 0.001 0.000 1.110 568 F CA 1.947 59.947 58.000 0.000 0.000 1.446 568 F CB -0.673 38.327 39.000 0.001 0.000 1.092 568 F HN 0.001 8.145 8.300 -0.036 0.135 0.554 569 R N -0.513 120.081 120.500 0.157 0.000 2.103 569 R HA -0.290 4.109 4.340 0.099 0.000 0.234 569 R C 0.352 176.694 176.300 0.070 0.000 1.132 569 R CA 2.572 58.728 56.100 0.094 0.000 0.925 569 R CB 0.479 30.814 30.300 0.057 0.000 0.842 569 R HN -0.338 7.873 8.270 0.129 0.136 0.430 570 S N -4.285 111.442 115.700 0.046 0.000 2.754 570 S HA 0.034 4.529 4.470 0.042 0.000 0.145 570 S C -1.287 173.320 174.600 0.012 0.000 0.915 570 S CA 0.612 58.831 58.200 0.032 0.000 0.981 570 S CB -0.239 62.977 63.200 0.026 0.000 1.697 570 S HN -0.089 8.242 8.310 0.033 0.000 0.543 571 R N -0.542 119.958 120.500 0.000 0.000 2.418 571 R HA 0.151 4.484 4.340 -0.012 0.000 0.218 571 R C -1.284 174.988 176.300 -0.046 0.000 1.151 571 R CA 0.268 56.356 56.100 -0.020 0.000 1.221 571 R CB -0.220 30.065 30.300 -0.024 0.000 1.366 571 R HN -0.574 7.699 8.270 0.006 0.000 0.767 572 R N 1.316 121.793 120.500 -0.037 0.000 4.556 572 R HA 0.013 4.276 4.340 -0.128 0.000 0.197 572 R C -1.086 175.188 176.300 -0.044 0.000 1.791 572 R CA 0.005 56.066 56.100 -0.065 0.000 1.526 572 R CB -1.808 28.480 30.300 -0.021 0.000 1.410 572 R HN 0.194 8.460 8.270 -0.007 0.000 0.826 573 A N 0.000 122.791 122.820 -0.048 0.000 0.000 573 A HA 0.000 4.305 4.320 -0.025 0.000 0.000 573 A CA 0.000 52.017 52.037 -0.033 0.000 0.000 573 A CB 0.000 18.986 19.000 -0.023 0.000 0.000 573 A HN 0.000 8.045 8.150 -0.057 0.070 0.000