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 1cf4_19_B DATA FIRST_RESID 502 DATA SEQUENCE GSGLSAQDIS QPLQNSFIHT GHGDSDPRHC WGFPDRIDEL YLGN 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 502 G HA2 0.000 nan 3.960 nan 0.000 0.244 502 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 502 G C 0.000 174.901 174.900 0.002 0.000 0.946 502 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 503 S N 3.926 119.628 115.700 0.004 0.000 2.355 503 S HA -0.178 4.296 4.470 0.007 0.000 0.210 503 S C 0.180 174.783 174.600 0.005 0.000 1.035 503 S CA 2.162 60.365 58.200 0.006 0.000 1.011 503 S CB 0.752 63.957 63.200 0.009 0.000 1.000 503 S HN 0.152 8.418 8.310 0.004 0.046 0.423 504 G N -0.421 108.381 108.800 0.004 0.000 3.269 504 G HA2 -0.166 3.785 3.960 0.003 0.000 0.668 504 G HA3 -0.166 3.858 3.960 0.003 -0.062 0.668 504 G C -1.635 173.268 174.900 0.004 0.000 1.100 504 G CA -0.211 44.891 45.100 0.003 0.000 0.940 504 G HN -0.086 8.207 8.290 0.005 0.000 0.438 505 L N -0.261 120.965 121.223 0.004 0.000 2.742 505 L HA 0.253 4.595 4.340 0.004 0.000 0.317 505 L C -0.729 176.143 176.870 0.004 0.000 1.306 505 L CA -0.386 54.457 54.840 0.004 0.000 0.692 505 L CB -0.255 41.807 42.059 0.005 0.000 1.065 505 L HN -0.198 8.034 8.230 0.004 0.000 0.538 506 S N 0.396 116.098 115.700 0.003 0.000 3.454 506 S HA -0.274 4.198 4.470 0.002 0.000 0.508 506 S C -0.208 174.394 174.600 0.003 0.000 0.738 506 S CA 0.690 58.892 58.200 0.003 0.000 1.383 506 S CB 0.329 63.531 63.200 0.003 0.000 0.945 506 S HN -0.076 8.235 8.310 0.003 0.000 0.768 507 A N 3.061 125.883 122.820 0.003 0.000 2.127 507 A HA 0.040 4.362 4.320 0.003 0.000 0.175 507 A C -0.137 177.449 177.584 0.003 0.000 2.115 507 A CA 0.986 53.025 52.037 0.003 0.000 1.590 507 A CB 0.473 19.476 19.000 0.004 0.000 1.457 507 A HN 0.218 8.370 8.150 0.003 0.000 0.310 508 Q N -3.048 116.754 119.800 0.002 0.000 6.294 508 Q HA -0.040 4.300 4.340 0.001 0.000 0.299 508 Q C -1.668 174.332 176.000 0.001 0.000 0.934 508 Q CA 0.007 55.811 55.803 0.002 0.000 0.557 508 Q CB 1.018 29.757 28.738 0.001 0.000 0.626 508 Q HN -0.092 8.179 8.270 0.003 0.000 0.735 509 D N -1.446 118.956 120.400 0.002 0.000 3.029 509 D HA -0.114 4.612 4.640 0.003 -0.084 0.216 509 D C -1.642 174.660 176.300 0.002 0.000 1.076 509 D CA 0.419 54.420 54.000 0.002 0.000 0.833 509 D CB -0.122 40.678 40.800 0.001 0.000 1.083 509 D HN -0.093 8.279 8.370 0.003 0.000 0.443 510 I N 0.017 120.589 120.570 0.004 0.000 2.648 510 I HA -0.162 4.009 4.170 0.002 0.000 0.284 510 I C -0.562 175.559 176.117 0.006 0.000 1.153 510 I CA 0.666 61.969 61.300 0.004 0.000 1.426 510 I CB 0.592 38.595 38.000 0.006 0.000 1.381 510 I HN -0.249 7.963 8.210 0.004 0.000 0.571 511 S N 4.434 120.137 115.700 0.005 0.000 2.593 511 S HA 0.312 4.789 4.470 0.012 0.000 0.297 511 S C -0.119 174.490 174.600 0.014 0.000 1.112 511 S CA -0.831 57.374 58.200 0.009 0.000 1.043 511 S CB 2.005 65.207 63.200 0.003 0.000 1.054 511 S HN -0.063 8.248 8.310 0.001 0.000 0.516 512 Q N 1.836 121.652 119.800 0.027 0.000 2.240 512 Q HA 0.346 4.711 4.340 0.042 0.000 0.194 512 Q C -0.979 175.056 176.000 0.058 0.000 0.982 512 Q CA 2.021 57.852 55.803 0.047 0.000 0.842 512 Q CB -0.448 28.325 28.738 0.060 0.000 0.941 512 Q HN 0.484 8.770 8.270 0.027 0.000 0.516 513 P HA 0.144 4.643 4.420 0.131 0.000 0.225 513 P C -1.350 175.956 177.300 0.011 0.000 1.768 513 P CA 0.252 63.402 63.100 0.084 0.000 0.943 513 P CB -1.765 30.001 31.700 0.109 0.000 1.936 514 L N 1.196 122.399 121.223 -0.032 0.000 1.932 514 L HA -0.266 4.058 4.340 -0.027 0.000 0.213 514 L C 1.763 178.583 176.870 -0.084 0.000 1.108 514 L CA 2.337 57.148 54.840 -0.049 0.000 0.778 514 L CB -0.140 41.889 42.059 -0.050 0.000 0.891 514 L HN 0.068 8.200 8.230 -0.033 0.077 0.436 515 Q N -3.474 116.245 119.800 -0.135 0.000 2.424 515 Q HA -0.092 4.183 4.340 -0.109 0.000 0.204 515 Q C -0.327 175.515 176.000 -0.263 0.000 0.933 515 Q CA 0.034 55.742 55.803 -0.158 0.000 0.929 515 Q CB 0.198 28.848 28.738 -0.146 0.000 1.037 515 Q HN 0.098 8.284 8.270 -0.141 0.000 0.511 516 N N -2.710 115.728 118.700 -0.436 0.000 2.681 516 N HA -0.405 3.396 4.740 -1.564 0.000 0.250 516 N C -0.570 174.315 175.510 -1.042 0.000 1.133 516 N CA 1.041 53.553 53.050 -0.895 0.000 0.732 516 N CB -1.168 37.182 38.487 -0.228 0.000 1.107 516 N HN 0.424 8.540 8.380 -0.359 0.049 0.559 517 S N -1.052 114.235 115.700 -0.688 0.000 3.844 517 S HA -0.105 4.196 4.470 -0.283 0.000 0.193 517 S C -0.859 173.520 174.600 -0.369 0.000 1.255 517 S CA 0.522 58.481 58.200 -0.402 0.000 1.028 517 S CB -1.167 61.887 63.200 -0.242 0.000 1.436 517 S HN 0.041 7.969 8.310 -0.563 0.044 0.442 518 F N 3.465 123.397 119.950 -0.030 0.000 2.541 518 F HA -0.071 4.450 4.527 -0.010 0.000 0.347 518 F C -0.462 175.278 175.800 -0.099 0.000 1.242 518 F CA -0.468 57.521 58.000 -0.018 0.000 1.123 518 F CB -0.777 38.243 39.000 0.035 0.000 1.354 518 F HN 0.477 8.394 8.300 -0.502 0.082 0.621 519 I N 3.674 124.242 120.570 -0.003 0.000 2.823 519 I HA -0.060 3.860 4.170 -0.417 0.000 0.290 519 I C 0.315 176.387 176.117 -0.076 0.000 1.091 519 I CA -1.420 59.772 61.300 -0.180 0.000 1.365 519 I CB 0.347 38.289 38.000 -0.097 0.000 1.427 519 I HN -0.100 8.125 8.210 0.025 0.000 0.583 520 H N 3.826 122.934 119.070 0.064 0.000 2.556 520 H HA 0.375 4.964 4.556 0.056 0.000 0.310 520 H C -0.160 175.197 175.328 0.048 0.000 1.057 520 H CA -0.659 55.421 56.048 0.053 0.000 1.264 520 H CB 0.202 29.989 29.762 0.042 0.000 1.404 520 H HN 0.289 8.307 8.280 -0.436 0.000 0.462 521 T N 1.161 115.810 114.554 0.159 0.000 3.388 521 T HA 0.016 4.430 4.350 0.106 0.000 0.254 521 T C 0.378 175.142 174.700 0.108 0.000 1.002 521 T CA -0.063 62.103 62.100 0.110 0.000 1.164 521 T CB 1.020 69.936 68.868 0.079 0.000 1.184 521 T HN 0.162 8.501 8.240 0.164 0.000 0.399 522 G N 3.373 112.231 108.800 0.096 0.000 2.248 522 G HA2 -0.186 3.833 3.960 0.099 0.000 0.260 522 G HA3 -0.186 3.819 3.960 0.075 0.000 0.260 522 G C 0.388 175.347 174.900 0.098 0.000 1.214 522 G CA 0.237 45.392 45.100 0.092 0.000 0.979 522 G HN -0.034 8.312 8.290 0.094 0.000 0.454 523 H N 4.149 123.239 119.070 0.033 0.000 2.419 523 H HA -0.222 4.350 4.556 0.026 0.000 0.297 523 H C 1.295 176.634 175.328 0.018 0.000 1.044 523 H CA 1.147 57.209 56.048 0.025 0.000 1.178 523 H CB 0.410 30.184 29.762 0.021 0.000 1.407 523 H HN -0.018 8.390 8.280 0.214 0.000 0.574 524 G N -0.763 108.041 108.800 0.006 0.000 2.880 524 G HA2 -0.302 3.700 3.960 0.070 0.000 0.617 524 G HA3 -0.302 3.622 3.960 -0.059 0.000 0.617 524 G C -1.494 173.260 174.900 -0.243 0.000 1.493 524 G CA -0.483 44.583 45.100 -0.056 0.000 0.916 524 G HN -0.048 8.438 8.290 0.327 0.000 0.553 525 D N 0.176 120.526 120.400 -0.084 0.000 2.517 525 D HA -0.035 4.550 4.640 -0.091 0.000 0.220 525 D C -0.948 175.299 176.300 -0.089 0.000 1.158 525 D CA 0.378 54.335 54.000 -0.071 0.000 0.992 525 D CB -0.824 39.978 40.800 0.005 0.000 1.058 525 D HN 0.095 8.451 8.370 -0.023 0.000 0.516 526 S N 3.472 119.078 115.700 -0.156 0.000 2.494 526 S HA -0.033 4.386 4.470 -0.086 0.000 0.312 526 S C -1.099 173.461 174.600 -0.067 0.000 1.121 526 S CA 0.356 58.488 58.200 -0.113 0.000 1.068 526 S CB -0.024 63.086 63.200 -0.151 0.000 1.141 526 S HN -0.321 7.832 8.310 -0.262 0.000 0.527 527 D N 3.597 123.977 120.400 -0.034 0.000 2.751 527 D HA 0.110 4.739 4.640 -0.018 0.000 0.236 527 D C -2.892 173.412 176.300 0.007 0.000 1.196 527 D CA -1.384 52.609 54.000 -0.013 0.000 0.741 527 D CB 0.201 40.999 40.800 -0.004 0.000 1.474 527 D HN -0.567 7.786 8.370 -0.028 0.000 0.452 528 P HA 0.052 4.488 4.420 0.025 0.000 0.258 528 P C -0.936 176.387 177.300 0.038 0.000 1.214 528 P CA 0.305 63.417 63.100 0.020 0.000 0.872 528 P CB 0.199 31.904 31.700 0.007 0.000 0.890 529 R N 2.647 123.194 120.500 0.078 0.000 2.084 529 R HA -0.015 4.395 4.340 0.116 0.000 0.209 529 R C 0.716 177.145 176.300 0.214 0.000 1.173 529 R CA 1.058 57.250 56.100 0.153 0.000 1.053 529 R CB 0.634 31.038 30.300 0.173 0.000 0.948 529 R HN 0.289 8.605 8.270 0.077 0.000 0.460 530 H N -3.782 115.307 119.070 0.032 0.000 2.237 530 H HA 0.051 4.630 4.556 0.037 0.000 0.187 530 H C -1.176 174.167 175.328 0.025 0.000 0.879 530 H CA -0.345 55.727 56.048 0.038 0.000 0.932 530 H CB 2.505 32.308 29.762 0.068 0.000 1.159 530 H HN -0.009 8.402 8.280 0.219 0.000 0.388 531 C N -2.564 116.822 119.300 0.144 0.000 0.168 531 C HA -0.263 4.238 4.460 0.068 0.000 0.017 531 C C -0.537 174.468 174.990 0.025 0.000 0.171 531 C CA -0.515 58.551 59.018 0.081 0.000 0.499 531 C CB -0.177 27.612 27.740 0.080 0.000 3.212 531 C HN -0.308 8.022 8.230 0.166 0.000 1.118 532 W N 3.404 124.617 121.300 -0.144 0.000 2.774 532 W HA -0.248 4.165 4.660 -0.411 0.000 0.353 532 W C -0.521 175.872 176.519 -0.210 0.000 1.373 532 W CA 1.524 58.720 57.345 -0.248 0.000 1.432 532 W CB -0.217 29.135 29.460 -0.179 0.000 1.545 532 W HN 0.096 8.406 8.180 0.216 0.000 0.531 533 G N 6.045 114.494 108.800 -0.586 0.000 2.759 533 G HA2 -0.037 3.893 3.960 -0.050 0.000 0.197 533 G HA3 -0.037 3.869 3.960 -0.090 0.000 0.197 533 G C -1.302 173.282 174.900 -0.526 0.000 1.067 533 G CA 0.044 44.959 45.100 -0.308 0.000 0.742 533 G HN 0.094 7.757 8.290 -1.045 0.000 0.651 534 F N -0.623 118.935 119.950 -0.653 0.000 2.470 534 F HA 0.541 4.818 4.527 -0.418 0.000 0.329 534 F C -2.565 172.720 175.800 -0.858 0.000 1.072 534 F CA -4.594 53.066 58.000 -0.568 0.000 0.989 534 F CB 0.127 38.938 39.000 -0.315 0.000 1.193 534 F HN -0.676 6.615 8.300 -1.681 0.000 0.481 535 P HA -0.153 4.190 4.420 -0.128 0.000 0.271 535 P C -0.969 176.331 177.300 0.000 0.000 1.226 535 P CA 0.327 63.348 63.100 -0.131 0.000 0.765 535 P CB 0.039 31.767 31.700 0.046 0.000 0.835 536 D N 0.708 121.134 120.400 0.044 0.000 10.739 536 D HA -0.290 4.438 4.640 0.145 0.000 0.334 536 D C -0.815 175.537 176.300 0.088 0.000 3.121 536 D CA 0.604 54.663 54.000 0.097 0.000 2.717 536 D CB 1.428 42.287 40.800 0.098 0.000 1.202 536 D HN 0.035 8.500 8.370 0.158 0.000 0.937 537 R N 0.415 120.969 120.500 0.089 0.000 2.543 537 R HA 0.011 4.420 4.340 0.115 0.000 0.277 537 R C 0.047 176.468 176.300 0.202 0.000 1.074 537 R CA -0.826 55.355 56.100 0.134 0.000 1.076 537 R CB 0.443 30.789 30.300 0.076 0.000 0.993 537 R HN 0.201 8.527 8.270 0.094 0.000 0.459 538 I N 1.501 122.254 120.570 0.305 0.000 2.872 538 I HA -0.235 3.939 4.170 0.007 0.000 0.291 538 I C -0.251 175.849 176.117 -0.028 0.000 1.216 538 I CA -0.991 60.352 61.300 0.070 0.000 1.424 538 I CB 1.099 39.099 38.000 -0.000 0.000 1.351 538 I HN -0.067 8.441 8.210 0.497 0.000 0.592 539 D N 6.745 127.075 120.400 -0.117 0.000 2.648 539 D HA -0.280 4.300 4.640 -0.099 0.000 0.229 539 D C 1.193 177.374 176.300 -0.199 0.000 1.119 539 D CA 1.529 55.430 54.000 -0.165 0.000 0.850 539 D CB 0.913 41.571 40.800 -0.237 0.000 1.169 539 D HN -0.090 8.203 8.370 -0.127 0.000 0.489 540 E N 3.179 123.305 120.200 -0.124 0.000 2.253 540 E HA -0.353 3.962 4.350 -0.059 0.000 0.202 540 E C 0.787 177.301 176.600 -0.143 0.000 1.014 540 E CA 2.114 58.458 56.400 -0.094 0.000 0.823 540 E CB -0.449 29.216 29.700 -0.058 0.000 0.736 540 E HN 0.322 8.627 8.360 -0.091 0.000 0.478 541 L N -2.171 118.888 121.223 -0.272 0.000 2.017 541 L HA -0.432 3.804 4.340 -0.175 0.000 0.234 541 L C 1.996 178.758 176.870 -0.180 0.000 1.097 541 L CA 2.896 57.520 54.840 -0.361 0.000 0.816 541 L CB -0.071 41.470 42.059 -0.864 0.000 0.914 541 L HN 0.068 8.503 8.230 -0.282 -0.374 0.444 542 Y N -5.360 114.935 120.300 -0.009 0.000 2.333 542 Y HA 0.036 4.582 4.550 -0.007 0.000 0.287 542 Y C 0.612 176.512 175.900 -0.001 0.000 1.149 542 Y CA -0.285 57.809 58.100 -0.009 0.000 1.193 542 Y CB 0.323 38.769 38.460 -0.022 0.000 1.175 542 Y HN -0.875 6.871 8.280 -0.891 0.000 0.518 543 L N -2.486 118.813 121.223 0.126 0.000 0.595 543 L HA -0.218 4.173 4.340 0.084 0.000 0.356 543 L C -0.005 176.923 176.870 0.096 0.000 1.004 543 L CA 0.658 55.549 54.840 0.086 0.000 1.223 543 L CB 0.040 42.127 42.059 0.046 0.000 0.049 543 L HN -0.148 8.144 8.230 0.104 0.000 0.097 544 G N 2.431 111.282 108.800 0.084 0.000 2.435 544 G HA2 -0.161 3.829 3.960 0.051 0.000 0.603 544 G HA3 -0.161 3.831 3.960 0.054 0.000 0.603 544 G C -2.406 172.523 174.900 0.049 0.000 1.496 544 G CA -0.407 44.729 45.100 0.060 0.000 0.896 544 G HN 0.094 8.442 8.290 0.097 0.000 0.657 545 N N 0.000 118.722 118.700 0.037 0.000 0.000 545 N HA 0.000 4.716 4.740 -0.040 0.000 0.000 545 N CA 0.000 53.056 53.050 0.009 0.000 0.000 545 N CB 0.000 38.534 38.487 0.078 0.000 0.000 545 N HN 0.000 8.404 8.380 0.040 0.000 0.000