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 1aik_1_N DATA FIRST_RESID 546 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 546 S HA 0.000 nan 4.470 nan 0.000 0.327 546 S C 0.000 174.599 174.600 -0.002 0.000 1.055 546 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 546 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 547 G N 2.681 111.479 108.800 -0.002 0.000 2.432 547 G HA2 -0.148 nan 3.960 nan 0.000 0.219 547 G HA3 -0.148 nan 3.960 nan 0.000 0.219 547 G C 1.265 176.163 174.900 -0.003 0.000 1.135 547 G CA 1.895 46.994 45.100 -0.002 0.000 0.767 547 G HN 0.490 8.779 8.290 -0.002 0.000 0.550 548 I N 0.286 120.855 120.570 -0.003 0.000 2.202 548 I HA -0.402 nan 4.170 nan 0.000 0.242 548 I C 1.546 177.661 176.117 -0.003 0.000 1.091 548 I CA 2.846 64.144 61.300 -0.003 0.000 1.368 548 I CB -0.254 37.744 38.000 -0.002 0.000 1.058 548 I HN -0.512 7.681 8.210 -0.002 0.016 0.410 549 V N 0.189 120.101 119.914 -0.003 0.000 2.343 549 V HA -0.371 nan 4.120 nan 0.000 0.247 549 V C 2.573 178.665 176.094 -0.004 0.000 1.051 549 V CA 3.553 65.851 62.300 -0.003 0.000 1.036 549 V CB -1.124 30.698 31.823 -0.003 0.000 0.654 549 V HN -0.280 7.908 8.190 -0.003 0.000 0.451 550 Q N -1.155 118.643 119.800 -0.004 0.000 2.020 550 Q HA -0.370 nan 4.340 nan 0.000 0.202 550 Q C 2.344 178.341 176.000 -0.005 0.000 0.982 550 Q CA 3.114 58.915 55.803 -0.004 0.000 0.838 550 Q CB -0.672 28.064 28.738 -0.003 0.000 0.899 550 Q HN 0.311 8.470 8.270 -0.003 0.109 0.423 551 Q N -0.054 119.744 119.800 -0.005 0.000 2.084 551 Q HA -0.331 nan 4.340 nan 0.000 0.202 551 Q C 2.390 178.386 176.000 -0.006 0.000 0.978 551 Q CA 2.822 58.622 55.803 -0.005 0.000 0.844 551 Q CB -0.492 28.243 28.738 -0.005 0.000 0.898 551 Q HN 0.094 8.247 8.270 -0.004 0.115 0.426 552 Q N -0.839 118.957 119.800 -0.006 0.000 2.135 552 Q HA -0.415 nan 4.340 nan 0.000 0.204 552 Q C 2.545 178.540 176.000 -0.009 0.000 0.981 552 Q CA 3.312 59.111 55.803 -0.007 0.000 0.856 552 Q CB -0.398 28.336 28.738 -0.006 0.000 0.902 552 Q HN 0.073 8.340 8.270 -0.005 0.000 0.425 553 N N -0.351 118.344 118.700 -0.008 0.000 2.142 553 N HA -0.263 nan 4.740 nan 0.000 0.186 553 N C 2.076 177.579 175.510 -0.012 0.000 1.023 553 N CA 2.855 55.899 53.050 -0.009 0.000 0.852 553 N CB -0.228 38.255 38.487 -0.007 0.000 0.998 553 N HN -0.423 7.953 8.380 -0.007 0.000 0.424 554 N N 0.602 119.296 118.700 -0.010 0.000 2.188 554 N HA -0.231 nan 4.740 nan 0.000 0.184 554 N C 2.600 178.102 175.510 -0.015 0.000 1.018 554 N CA 3.057 56.100 53.050 -0.012 0.000 0.858 554 N CB -0.106 38.375 38.487 -0.009 0.000 0.989 554 N HN -0.256 8.036 8.380 -0.009 0.083 0.426 555 L N -0.501 120.714 121.223 -0.014 0.000 2.027 555 L HA -0.295 nan 4.340 nan 0.000 0.206 555 L C 1.877 178.735 176.870 -0.021 0.000 1.074 555 L CA 3.021 57.852 54.840 -0.015 0.000 0.745 555 L CB -0.247 41.805 42.059 -0.012 0.000 0.898 555 L HN 0.204 8.350 8.230 -0.011 0.078 0.433 556 L N -1.066 120.145 121.223 -0.020 0.000 2.042 556 L HA -0.425 nan 4.340 nan 0.000 0.210 556 L C 1.831 178.680 176.870 -0.036 0.000 1.076 556 L CA 3.448 58.273 54.840 -0.025 0.000 0.749 556 L CB -0.375 41.672 42.059 -0.019 0.000 0.893 556 L HN 0.183 8.403 8.230 -0.016 0.000 0.432 557 R N -2.126 118.354 120.500 -0.033 0.000 2.115 557 R HA -0.390 nan 4.340 nan 0.000 0.230 557 R C 2.066 178.333 176.300 -0.055 0.000 1.111 557 R CA 3.631 59.705 56.100 -0.043 0.000 0.976 557 R CB -0.364 29.918 30.300 -0.029 0.000 0.870 557 R HN 0.148 8.403 8.270 -0.025 0.000 0.445 558 A N 0.399 123.194 122.820 -0.042 0.000 1.898 558 A HA -0.193 nan 4.320 nan 0.000 0.216 558 A C 2.251 179.803 177.584 -0.053 0.000 1.181 558 A CA 3.009 55.022 52.037 -0.041 0.000 0.620 558 A CB -0.879 18.105 19.000 -0.026 0.000 0.819 558 A HN -0.356 7.657 8.150 -0.033 0.118 0.442 559 I N -1.692 118.847 120.570 -0.051 0.000 2.252 559 I HA -0.616 nan 4.170 nan 0.000 0.245 559 I C 2.070 178.132 176.117 -0.091 0.000 1.102 559 I CA 4.339 65.607 61.300 -0.053 0.000 1.385 559 I CB -0.164 37.813 38.000 -0.037 0.000 1.064 559 I HN 0.120 8.305 8.210 -0.043 0.000 0.414 560 E N -0.486 119.641 120.200 -0.123 0.000 2.106 560 E HA -0.373 nan 4.350 nan 0.000 0.192 560 E C 2.363 178.726 176.600 -0.394 0.000 0.984 560 E CA 3.310 59.578 56.400 -0.221 0.000 0.806 560 E CB -0.353 29.235 29.700 -0.187 0.000 0.750 560 E HN -0.112 8.191 8.360 -0.095 0.000 0.458 561 A N -0.695 121.970 122.820 -0.258 0.000 1.933 561 A HA -0.285 nan 4.320 nan 0.000 0.218 561 A C 2.205 179.710 177.584 -0.132 0.000 1.175 561 A CA 3.238 55.147 52.037 -0.214 0.000 0.628 561 A CB -0.825 18.121 19.000 -0.090 0.000 0.814 561 A HN 0.210 8.259 8.150 -0.168 0.000 0.444 562 Q N -1.830 117.914 119.800 -0.093 0.000 2.172 562 Q HA -0.355 nan 4.340 nan 0.000 0.200 562 Q C 2.570 178.557 176.000 -0.021 0.000 0.964 562 Q CA 2.830 58.610 55.803 -0.038 0.000 0.855 562 Q CB -0.053 28.669 28.738 -0.027 0.000 0.918 562 Q HN -0.076 8.048 8.270 -0.097 0.088 0.444 563 Q N 0.694 120.458 119.800 -0.061 0.000 2.084 563 Q HA -0.330 nan 4.340 nan 0.000 0.202 563 Q C 2.373 178.429 176.000 0.093 0.000 0.978 563 Q CA 2.669 58.469 55.803 -0.005 0.000 0.844 563 Q CB -0.531 28.188 28.738 -0.031 0.000 0.898 563 Q HN 0.248 8.367 8.270 -0.109 0.085 0.426 564 H N 0.408 119.480 119.070 0.004 0.000 2.352 564 H HA -0.318 nan 4.556 nan 0.000 0.299 564 H C 2.840 178.170 175.328 0.004 0.000 1.097 564 H CA 2.373 58.420 56.048 -0.000 0.000 1.311 564 H CB 0.151 29.907 29.762 -0.009 0.000 1.377 564 H HN -0.390 7.753 8.280 -0.228 0.000 0.504 565 L N -1.340 119.963 121.223 0.133 0.000 2.042 565 L HA -0.414 nan 4.340 nan 0.000 0.210 565 L C 1.846 178.760 176.870 0.073 0.000 1.076 565 L CA 3.272 58.159 54.840 0.078 0.000 0.749 565 L CB -0.292 41.796 42.059 0.049 0.000 0.893 565 L HN -0.311 7.985 8.230 0.111 0.000 0.432 566 L N -1.615 119.648 121.223 0.067 0.000 2.042 566 L HA -0.528 nan 4.340 nan 0.000 0.210 566 L C 2.466 179.383 176.870 0.079 0.000 1.076 566 L CA 3.322 58.200 54.840 0.062 0.000 0.749 566 L CB -0.412 41.677 42.059 0.049 0.000 0.893 566 L HN 0.276 8.356 8.230 0.062 0.188 0.432 567 Q N -2.078 117.777 119.800 0.091 0.000 2.170 567 Q HA -0.288 nan 4.340 nan 0.000 0.203 567 Q C 2.955 179.028 176.000 0.121 0.000 0.976 567 Q CA 2.627 58.488 55.803 0.096 0.000 0.858 567 Q CB -0.583 28.203 28.738 0.080 0.000 0.907 567 Q HN -0.155 8.176 8.270 0.101 0.000 0.433 568 L N -1.451 119.832 121.223 0.100 0.000 2.072 568 L HA -0.278 nan 4.340 nan 0.000 0.205 568 L C 2.128 179.113 176.870 0.192 0.000 1.079 568 L CA 2.865 57.773 54.840 0.113 0.000 0.752 568 L CB -0.493 41.593 42.059 0.045 0.000 0.906 568 L HN -0.234 7.899 8.230 0.089 0.150 0.436 569 T N -1.924 112.711 114.554 0.135 0.000 2.788 569 T HA -0.300 nan 4.350 nan 0.000 0.268 569 T C 1.954 176.728 174.700 0.122 0.000 1.044 569 T CA 4.043 66.216 62.100 0.122 0.000 1.139 569 T CB -0.540 68.374 68.868 0.076 0.000 0.867 569 T HN 0.031 8.334 8.240 0.104 0.000 0.454 570 V N 2.480 122.467 119.914 0.121 0.000 2.358 570 V HA -0.275 nan 4.120 nan 0.000 0.246 570 V C 1.269 177.431 176.094 0.114 0.000 1.047 570 V CA 4.140 66.496 62.300 0.093 0.000 1.035 570 V CB -1.221 30.653 31.823 0.085 0.000 0.658 570 V HN -0.433 7.746 8.190 0.121 0.085 0.452 571 W N 0.377 121.680 121.300 0.004 0.000 2.338 571 W HA -0.383 nan 4.660 nan 0.000 0.304 571 W C 1.765 178.285 176.519 0.001 0.000 1.212 571 W CA 4.142 61.488 57.345 0.001 0.000 1.264 571 W CB -0.187 29.273 29.460 -0.001 0.000 1.142 571 W HN 0.391 8.759 8.180 0.312 0.000 0.512 572 G N -1.319 107.616 108.800 0.225 0.000 2.402 572 G HA2 -0.444 nan 3.960 nan 0.000 0.216 572 G HA3 -0.444 nan 3.960 nan 0.000 0.216 572 G C 0.988 175.812 174.900 -0.127 0.000 1.162 572 G CA 2.012 47.142 45.100 0.050 0.000 0.777 572 G HN -0.222 8.135 8.290 0.324 0.127 0.539 573 I N 2.207 122.741 120.570 -0.060 0.000 2.179 573 I HA -0.590 nan 4.170 nan 0.000 0.242 573 I C 1.817 177.856 176.117 -0.131 0.000 1.088 573 I CA 3.981 65.238 61.300 -0.071 0.000 1.357 573 I CB -0.142 37.842 38.000 -0.027 0.000 1.051 573 I HN 0.045 8.181 8.210 0.006 0.077 0.409 574 K N -0.807 119.493 120.400 -0.167 0.000 2.097 574 K HA -0.391 nan 4.320 nan 0.000 0.206 574 K C 2.826 179.260 176.600 -0.276 0.000 1.049 574 K CA 3.539 59.713 56.287 -0.187 0.000 0.933 574 K CB -0.405 31.993 32.500 -0.171 0.000 0.717 574 K HN 0.049 8.212 8.250 -0.146 0.000 0.442 575 Q N -0.979 118.540 119.800 -0.469 0.000 2.061 575 Q HA -0.277 nan 4.340 nan 0.000 0.204 575 Q C 2.786 178.617 176.000 -0.282 0.000 0.984 575 Q CA 2.847 58.348 55.803 -0.503 0.000 0.846 575 Q CB -0.223 28.018 28.738 -0.828 0.000 0.902 575 Q HN -0.396 7.529 8.270 -0.575 0.000 0.421 576 L N -2.153 118.935 121.223 -0.225 0.000 2.109 576 L HA -0.247 nan 4.340 nan 0.000 0.207 576 L C 2.750 179.558 176.870 -0.103 0.000 1.086 576 L CA 2.292 57.053 54.840 -0.132 0.000 0.760 576 L CB -0.387 41.616 42.059 -0.092 0.000 0.910 576 L HN -0.117 7.962 8.230 -0.252 0.000 0.437 577 Q N -0.605 119.131 119.800 -0.106 0.000 2.167 577 Q HA -0.255 nan 4.340 nan 0.000 0.202 577 Q C 2.508 178.463 176.000 -0.076 0.000 0.970 577 Q CA 2.901 58.657 55.803 -0.078 0.000 0.855 577 Q CB 0.094 28.789 28.738 -0.072 0.000 0.911 577 Q HN 0.218 8.412 8.270 -0.127 0.000 0.438 578 A N -1.145 121.616 122.820 -0.098 0.000 2.019 578 A HA -0.169 nan 4.320 nan 0.000 0.219 578 A C 1.651 179.197 177.584 -0.064 0.000 1.164 578 A CA 2.632 54.620 52.037 -0.082 0.000 0.644 578 A CB -0.435 18.505 19.000 -0.101 0.000 0.805 578 A HN -0.106 7.966 8.150 -0.129 0.000 0.449 579 R N -3.936 116.523 120.500 -0.069 0.000 2.334 579 R HA 0.006 nan 4.340 nan 0.000 0.216 579 R C -0.050 176.226 176.300 -0.040 0.000 0.905 579 R CA 1.024 57.094 56.100 -0.051 0.000 1.064 579 R CB 0.493 30.760 30.300 -0.055 0.000 1.046 579 R HN -0.597 7.594 8.270 -0.085 0.028 0.508 580 I N -0.576 119.969 120.570 -0.042 0.000 3.171 580 I HA -0.007 nan 4.170 nan 0.000 0.329 580 I C -1.773 174.326 176.117 -0.031 0.000 1.522 580 I CA -0.089 61.191 61.300 -0.033 0.000 0.948 580 I CB 0.836 38.816 38.000 -0.034 0.000 1.527 580 I HN -0.585 7.408 8.210 -0.049 0.188 0.547 581 L N 0.000 121.204 121.223 -0.031 0.000 2.949 581 L HA 0.000 nan 4.340 nan 0.000 0.249 581 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 581 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 581 L HN 0.000 8.151 8.230 -0.033 0.059 0.502