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 2k9d_1_A DATA FIRST_RESID 462 DATA SEQUENCE SVIRSIIKSS RLEEDRKRYL MTLLDDIKGA NDLAKFHQML VKII 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 462 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 462 S C 0.000 174.583 174.600 -0.029 0.000 1.055 462 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 462 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 463 V N 5.042 124.943 119.914 -0.022 0.000 2.233 463 V HA -0.312 3.790 4.120 -0.030 0.000 0.247 463 V C 1.793 177.832 176.094 -0.092 0.000 1.050 463 V CA 3.517 65.797 62.300 -0.034 0.000 1.010 463 V CB -0.766 31.057 31.823 0.000 0.000 0.637 463 V HN 0.102 8.286 8.190 -0.010 0.000 0.444 464 I N -3.657 116.860 120.570 -0.087 0.000 2.315 464 I HA -0.398 3.578 4.170 -0.323 0.000 0.248 464 I C 1.752 177.791 176.117 -0.129 0.000 1.117 464 I CA 2.739 63.949 61.300 -0.151 0.000 1.404 464 I CB -1.361 36.614 38.000 -0.041 0.000 1.071 464 I HN 0.150 8.338 8.210 -0.038 0.000 0.419 465 R N 0.616 121.069 120.500 -0.078 0.000 2.091 465 R HA -0.439 3.860 4.340 -0.068 0.000 0.238 465 R C 1.971 178.230 176.300 -0.068 0.000 1.136 465 R CA 3.973 60.034 56.100 -0.065 0.000 0.959 465 R CB -0.650 29.622 30.300 -0.045 0.000 0.856 465 R HN 0.127 8.352 8.270 -0.058 0.010 0.437 466 S N 0.165 115.823 115.700 -0.070 0.000 2.371 466 S HA -0.240 4.203 4.470 -0.045 0.000 0.224 466 S C 2.200 176.753 174.600 -0.078 0.000 1.029 466 S CA 4.128 62.292 58.200 -0.060 0.000 0.978 466 S CB -0.181 62.990 63.200 -0.047 0.000 0.833 466 S HN 0.074 8.140 8.310 -0.071 0.202 0.466 467 I N 1.407 121.895 120.570 -0.137 0.000 2.179 467 I HA -0.419 3.694 4.170 -0.096 0.000 0.242 467 I C 1.849 177.902 176.117 -0.107 0.000 1.088 467 I CA 2.432 63.635 61.300 -0.162 0.000 1.357 467 I CB -0.856 36.901 38.000 -0.405 0.000 1.051 467 I HN -0.275 7.834 8.210 -0.168 0.000 0.409 468 I N -5.029 115.474 120.570 -0.112 0.000 2.315 468 I HA -0.296 3.850 4.170 -0.041 0.000 0.248 468 I C 2.797 178.891 176.117 -0.038 0.000 1.117 468 I CA 3.120 64.383 61.300 -0.061 0.000 1.404 468 I CB -0.417 37.546 38.000 -0.061 0.000 1.071 468 I HN -0.052 8.071 8.210 -0.145 0.000 0.419 469 K N -0.746 119.629 120.400 -0.042 0.000 2.211 469 K HA -0.271 4.038 4.320 -0.020 0.000 0.203 469 K C 1.032 177.620 176.600 -0.019 0.000 1.050 469 K CA 2.591 58.862 56.287 -0.026 0.000 0.945 469 K CB -0.244 32.240 32.500 -0.027 0.000 0.732 469 K HN -0.542 7.663 8.250 -0.056 0.011 0.451 470 S N -4.150 111.536 115.700 -0.023 0.000 2.558 470 S HA -0.000 4.465 4.470 -0.008 0.000 0.217 470 S C -0.147 174.450 174.600 -0.004 0.000 0.975 470 S CA -0.222 57.970 58.200 -0.012 0.000 0.912 470 S CB 0.449 63.641 63.200 -0.013 0.000 0.776 470 S HN -0.402 7.740 8.310 -0.036 0.147 0.526 471 S N 3.657 119.354 115.700 -0.005 0.000 2.503 471 S HA -0.079 4.400 4.470 0.015 0.000 0.317 471 S C -0.471 174.134 174.600 0.008 0.000 1.162 471 S CA 0.626 58.830 58.200 0.007 0.000 1.124 471 S CB -0.193 63.013 63.200 0.010 0.000 1.207 471 S HN -0.601 7.492 8.310 -0.015 0.209 0.538 472 R N 7.739 128.245 120.500 0.010 0.000 4.556 472 R HA -0.101 4.243 4.340 0.006 0.000 0.197 472 R C -0.604 175.702 176.300 0.010 0.000 1.791 472 R CA 0.651 56.756 56.100 0.008 0.000 1.526 472 R CB -2.359 27.946 30.300 0.008 0.000 1.410 472 R HN 0.440 8.717 8.270 0.012 0.000 0.826 473 L N -4.828 116.402 121.223 0.011 0.000 2.437 473 L HA 0.272 4.618 4.340 0.010 0.000 0.188 473 L C 0.180 177.057 176.870 0.011 0.000 1.123 473 L CA 0.374 55.221 54.840 0.012 0.000 0.981 473 L CB 1.117 43.185 42.059 0.016 0.000 1.935 473 L HN -0.007 8.159 8.230 0.010 0.070 0.494 474 E N 0.422 120.630 120.200 0.013 0.000 2.044 474 E HA 0.178 4.536 4.350 0.013 0.000 0.282 474 E C 0.173 176.781 176.600 0.013 0.000 1.031 474 E CA -1.062 55.347 56.400 0.015 0.000 0.824 474 E CB 0.054 29.765 29.700 0.020 0.000 1.076 474 E HN -0.228 8.140 8.360 0.013 0.000 0.395 475 E N 5.387 125.594 120.200 0.011 0.000 2.004 475 E HA -0.342 4.013 4.350 0.009 0.000 0.194 475 E C 0.805 177.415 176.600 0.017 0.000 0.981 475 E CA 2.980 59.386 56.400 0.010 0.000 0.842 475 E CB 0.266 29.969 29.700 0.005 0.000 0.796 475 E HN 0.225 8.590 8.360 0.009 0.000 0.477 476 D N -1.008 119.401 120.400 0.014 0.000 2.218 476 D HA -0.205 4.451 4.640 0.027 0.000 0.204 476 D C 2.540 178.876 176.300 0.060 0.000 0.976 476 D CA 3.741 57.754 54.000 0.022 0.000 0.853 476 D CB -0.360 40.436 40.800 -0.007 0.000 0.939 476 D HN 0.483 8.856 8.370 0.006 0.000 0.481 477 R N -1.023 119.509 120.500 0.054 0.000 2.090 477 R HA -0.217 4.224 4.340 0.167 0.000 0.228 477 R C 1.755 178.103 176.300 0.080 0.000 1.110 477 R CA 3.534 59.691 56.100 0.095 0.000 0.973 477 R CB -0.219 30.117 30.300 0.060 0.000 0.869 477 R HN 0.434 8.696 8.270 0.030 0.026 0.440 478 K N -0.437 119.986 120.400 0.038 0.000 2.148 478 K HA -0.265 4.053 4.320 -0.005 0.000 0.204 478 K C 2.484 179.091 176.600 0.011 0.000 1.050 478 K CA 2.829 59.122 56.287 0.011 0.000 0.942 478 K CB -0.492 32.009 32.500 0.001 0.000 0.724 478 K HN -0.458 7.705 8.250 0.032 0.106 0.446 479 R N -0.584 119.937 120.500 0.036 0.000 2.073 479 R HA -0.351 3.998 4.340 0.016 0.000 0.234 479 R C 2.443 178.785 176.300 0.069 0.000 1.134 479 R CA 3.248 59.372 56.100 0.041 0.000 0.952 479 R CB -0.191 30.137 30.300 0.047 0.000 0.850 479 R HN -0.394 7.812 8.270 0.042 0.089 0.433 480 Y N 1.057 121.335 120.300 -0.037 0.000 2.163 480 Y HA -0.291 4.237 4.550 -0.037 0.000 0.288 480 Y C 1.851 177.716 175.900 -0.059 0.000 1.136 480 Y CA 2.555 60.629 58.100 -0.043 0.000 1.147 480 Y CB 0.104 38.540 38.460 -0.041 0.000 0.987 480 Y HN 0.191 8.476 8.280 0.201 0.116 0.509 481 L N -1.276 119.860 121.223 -0.145 0.000 2.275 481 L HA -0.283 3.793 4.340 -0.440 0.000 0.215 481 L C 1.781 178.525 176.870 -0.209 0.000 1.119 481 L CA 2.300 56.985 54.840 -0.258 0.000 0.790 481 L CB -0.365 41.606 42.059 -0.147 0.000 0.919 481 L HN 0.539 8.668 8.230 0.033 0.121 0.443 482 M N -0.441 119.083 119.600 -0.126 0.000 2.077 482 M HA -0.322 4.102 4.480 -0.094 0.000 0.261 482 M C 1.785 178.019 176.300 -0.111 0.000 1.070 482 M CA 3.263 58.506 55.300 -0.096 0.000 1.125 482 M CB -1.298 31.271 32.600 -0.052 0.000 1.339 482 M HN -0.163 7.932 8.290 -0.083 0.145 0.409 483 T N 0.276 114.760 114.554 -0.116 0.000 2.962 483 T HA -0.277 4.029 4.350 -0.074 0.000 0.270 483 T C 2.044 176.644 174.700 -0.165 0.000 1.088 483 T CA 3.588 65.623 62.100 -0.108 0.000 1.127 483 T CB -0.163 68.666 68.868 -0.064 0.000 0.883 483 T HN -0.538 7.642 8.240 -0.100 0.000 0.493 484 L N -0.831 120.228 121.223 -0.274 0.000 2.034 484 L HA -0.187 4.004 4.340 -0.247 0.000 0.203 484 L C 1.945 178.701 176.870 -0.190 0.000 1.074 484 L CA 2.732 57.397 54.840 -0.293 0.000 0.748 484 L CB 0.057 41.836 42.059 -0.467 0.000 0.905 484 L HN -0.562 7.333 8.230 -0.318 0.144 0.439 485 L N -2.957 118.154 121.223 -0.186 0.000 2.093 485 L HA -0.420 3.869 4.340 -0.085 0.000 0.208 485 L C 2.563 179.401 176.870 -0.052 0.000 1.085 485 L CA 2.744 57.520 54.840 -0.106 0.000 0.755 485 L CB -0.527 41.473 42.059 -0.098 0.000 0.904 485 L HN 0.451 8.428 8.230 -0.224 0.119 0.435 486 D N -2.052 118.310 120.400 -0.064 0.000 2.221 486 D HA -0.260 4.362 4.640 -0.029 0.000 0.204 486 D C 0.395 176.677 176.300 -0.031 0.000 0.982 486 D CA 3.024 57.000 54.000 -0.040 0.000 0.857 486 D CB 0.094 40.868 40.800 -0.043 0.000 0.934 486 D HN 0.097 8.309 8.370 -0.088 0.105 0.475 487 D N -3.394 116.981 120.400 -0.042 0.000 2.333 487 D HA -0.028 4.599 4.640 -0.020 0.000 0.208 487 D C -0.331 175.963 176.300 -0.010 0.000 0.984 487 D CA 0.477 54.459 54.000 -0.029 0.000 0.873 487 D CB 1.187 41.962 40.800 -0.042 0.000 0.935 487 D HN -0.571 7.605 8.370 -0.065 0.154 0.521 488 I N 0.345 120.914 120.570 -0.001 0.000 2.578 488 I HA -0.145 4.051 4.170 0.044 0.000 0.286 488 I C 0.011 176.150 176.117 0.037 0.000 1.126 488 I CA -0.654 60.670 61.300 0.041 0.000 1.380 488 I CB -1.570 36.491 38.000 0.101 0.000 1.408 488 I HN -0.670 7.340 8.210 -0.018 0.189 0.532 489 K N 5.970 126.388 120.400 0.030 0.000 2.577 489 K HA 0.038 4.369 4.320 0.018 0.000 0.210 489 K C -0.597 176.016 176.600 0.022 0.000 1.048 489 K CA -0.500 55.799 56.287 0.021 0.000 1.188 489 K CB -0.147 32.361 32.500 0.013 0.000 0.910 489 K HN -0.283 7.985 8.250 0.031 0.000 0.483 490 G N -1.939 106.880 108.800 0.032 0.000 2.533 490 G HA2 0.280 4.247 3.960 0.012 0.000 0.310 490 G HA3 0.280 4.251 3.960 0.018 0.000 0.310 490 G C -0.919 173.995 174.900 0.023 0.000 1.266 490 G CA -1.239 43.874 45.100 0.021 0.000 0.967 490 G HN -0.635 7.585 8.290 0.048 0.099 0.493 491 A N 6.675 129.504 122.820 0.015 0.000 1.902 491 A HA -0.356 3.981 4.320 0.028 0.000 0.217 491 A C 0.611 178.201 177.584 0.011 0.000 1.181 491 A CA 3.225 55.273 52.037 0.018 0.000 0.623 491 A CB -0.024 18.983 19.000 0.013 0.000 0.818 491 A HN 0.543 8.700 8.150 0.011 0.000 0.443 492 N N -1.975 116.720 118.700 -0.008 0.000 2.142 492 N HA -0.317 4.411 4.740 -0.020 0.000 0.186 492 N C 1.012 176.485 175.510 -0.062 0.000 1.023 492 N CA 3.104 56.137 53.050 -0.029 0.000 0.852 492 N CB -0.612 37.854 38.487 -0.036 0.000 0.998 492 N HN 0.073 8.448 8.380 -0.008 0.000 0.424 493 D N -0.177 120.176 120.400 -0.078 0.000 2.144 493 D HA -0.191 4.280 4.640 -0.280 0.000 0.200 493 D C 2.296 178.502 176.300 -0.156 0.000 0.978 493 D CA 2.433 56.320 54.000 -0.188 0.000 0.833 493 D CB -0.145 40.572 40.800 -0.139 0.000 0.961 493 D HN 0.019 8.362 8.370 -0.046 0.000 0.470 494 L N -0.828 120.423 121.223 0.046 0.000 2.017 494 L HA -0.424 4.127 4.340 0.351 0.000 0.208 494 L C 2.008 178.968 176.870 0.150 0.000 1.073 494 L CA 3.017 57.959 54.840 0.170 0.000 0.745 494 L CB -0.294 41.837 42.059 0.119 0.000 0.894 494 L HN -0.044 8.207 8.230 0.035 0.000 0.432 495 A N -2.030 120.837 122.820 0.079 0.000 1.940 495 A HA -0.416 4.005 4.320 0.168 0.000 0.219 495 A C 1.637 179.250 177.584 0.049 0.000 1.176 495 A CA 3.312 55.401 52.037 0.087 0.000 0.631 495 A CB -0.951 18.069 19.000 0.034 0.000 0.814 495 A HN 0.082 8.258 8.150 0.043 0.000 0.446 496 K N -0.357 120.015 120.400 -0.046 0.000 2.057 496 K HA -0.180 4.097 4.320 -0.072 0.000 0.206 496 K C 2.187 178.763 176.600 -0.041 0.000 1.050 496 K CA 1.980 58.201 56.287 -0.111 0.000 0.935 496 K CB -0.532 31.822 32.500 -0.243 0.000 0.715 496 K HN -0.370 7.735 8.250 -0.082 0.096 0.439 497 F N -1.710 118.267 119.950 0.045 0.000 2.269 497 F HA -0.194 4.355 4.527 0.037 0.000 0.301 497 F C 2.105 177.967 175.800 0.103 0.000 1.082 497 F CA 2.500 60.531 58.000 0.051 0.000 1.360 497 F CB -0.905 38.113 39.000 0.030 0.000 1.041 497 F HN 0.017 8.200 8.300 -0.057 0.084 0.512 498 H N 1.116 120.287 119.070 0.169 0.000 2.307 498 H HA -0.331 4.282 4.556 0.094 0.000 0.303 498 H C 1.841 177.208 175.328 0.066 0.000 1.073 498 H CA 2.468 58.573 56.048 0.095 0.000 1.338 498 H CB 0.113 29.913 29.762 0.063 0.000 1.389 498 H HN -0.011 8.330 8.280 0.322 0.132 0.503 499 Q N -0.688 119.094 119.800 -0.030 0.000 2.152 499 Q HA -0.428 3.769 4.340 -0.239 0.000 0.206 499 Q C 2.482 178.480 176.000 -0.002 0.000 0.985 499 Q CA 3.158 58.894 55.803 -0.110 0.000 0.863 499 Q CB -0.090 28.595 28.738 -0.088 0.000 0.904 499 Q HN 0.080 8.262 8.270 0.030 0.106 0.422 500 M N -0.151 119.491 119.600 0.070 0.000 2.126 500 M HA -0.393 4.121 4.480 0.058 0.000 0.259 500 M C 1.974 178.331 176.300 0.094 0.000 1.073 500 M CA 3.980 59.336 55.300 0.094 0.000 1.103 500 M CB 0.146 32.850 32.600 0.174 0.000 1.284 500 M HN -0.137 8.016 8.290 0.095 0.194 0.420 501 L N -4.772 116.530 121.223 0.131 0.000 2.141 501 L HA -0.133 4.257 4.340 0.083 0.000 0.209 501 L C 2.065 178.992 176.870 0.096 0.000 1.094 501 L CA 3.104 58.008 54.840 0.106 0.000 0.763 501 L CB -1.096 41.026 42.059 0.105 0.000 0.908 501 L HN -0.452 7.883 8.230 0.175 0.000 0.437 502 V N -0.614 119.370 119.914 0.117 0.000 2.667 502 V HA -0.345 3.834 4.120 0.098 0.000 0.252 502 V C 1.221 177.335 176.094 0.033 0.000 1.065 502 V CA 3.259 65.612 62.300 0.088 0.000 1.083 502 V CB -0.169 31.709 31.823 0.091 0.000 0.692 502 V HN 0.076 8.337 8.190 0.149 0.019 0.468 503 K N -1.026 119.385 120.400 0.019 0.000 2.305 503 K HA -0.153 4.169 4.320 0.003 0.000 0.199 503 K C 1.440 178.052 176.600 0.020 0.000 1.047 503 K CA 2.098 58.391 56.287 0.009 0.000 0.976 503 K CB 0.536 33.035 32.500 -0.002 0.000 0.765 503 K HN -0.462 7.681 8.250 0.027 0.124 0.474 504 I N -0.962 119.628 120.570 0.033 0.000 2.226 504 I HA -0.378 3.809 4.170 0.028 0.000 0.245 504 I C 0.863 176.997 176.117 0.028 0.000 1.100 504 I CA 2.738 64.057 61.300 0.033 0.000 1.374 504 I CB 0.393 38.418 38.000 0.042 0.000 1.057 504 I HN -0.456 7.640 8.210 0.043 0.140 0.413 505 I N 0.000 120.589 120.570 0.032 0.000 0.000 505 I HA 0.000 4.184 4.170 0.024 0.000 0.000 505 I CA 0.000 61.316 61.300 0.027 0.000 0.000 505 I CB 0.000 38.020 38.000 0.033 0.000 0.000 505 I HN 0.000 8.234 8.210 0.039 0.000 0.000