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 2pvx_1_F DATA FIRST_RESID 501 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLED 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 501 M HA 0.000 4.490 4.480 0.017 0.000 0.227 501 M C 0.000 176.289 176.300 -0.018 0.000 1.140 501 M CA 0.000 55.304 55.300 0.006 0.000 0.988 501 M CB 0.000 32.617 32.600 0.028 0.000 1.302 502 K N -0.652 119.756 120.400 0.012 0.000 2.090 502 K HA 0.295 4.667 4.320 -0.139 -0.136 0.250 502 K C -0.766 175.782 176.600 -0.087 0.000 1.004 502 K CA -1.019 55.219 56.287 -0.082 0.000 0.919 502 K CB 1.780 34.203 32.500 -0.129 0.000 1.045 502 K HN 0.053 8.629 8.250 0.078 -0.280 0.471 503 K N -0.733 119.533 120.400 -0.223 0.000 2.259 503 K HA 0.730 5.182 4.320 -0.053 -0.164 0.252 503 K C -0.934 175.475 176.600 -0.319 0.000 0.936 503 K CA -1.361 54.830 56.287 -0.160 0.000 0.810 503 K CB 3.548 35.965 32.500 -0.138 0.000 1.143 503 K HN -0.151 7.927 8.250 -0.288 0.000 0.427 504 W N 1.848 123.079 121.300 -0.116 0.000 2.702 504 W HA 0.418 5.158 4.660 -0.107 -0.145 0.331 504 W C -1.616 174.941 176.519 0.064 0.000 1.049 504 W CA -0.865 56.406 57.345 -0.124 0.000 1.230 504 W CB 3.190 32.320 29.460 -0.550 0.000 1.408 504 W HN 0.793 9.098 8.180 0.207 0.000 0.492 505 V N 1.715 121.791 119.914 0.270 0.000 2.604 505 V HA 0.783 5.182 4.120 0.154 -0.187 0.305 505 V C -1.967 174.022 176.094 -0.176 0.000 1.043 505 V CA -3.225 59.141 62.300 0.109 0.000 0.888 505 V CB 4.089 35.914 31.823 0.002 0.000 0.995 505 V HN 0.718 9.046 8.190 0.229 0.000 0.429 506 C N 9.027 128.009 119.300 -0.530 0.000 2.624 506 C HA 0.041 3.475 4.460 -1.709 0.000 0.397 506 C C 1.400 176.179 174.990 -0.353 0.000 1.331 506 C CA -0.353 58.082 59.018 -0.972 0.000 1.716 506 C CB -0.796 26.561 27.740 -0.638 0.000 2.452 506 C HN 0.669 8.772 8.230 -0.211 0.000 0.586 507 T N 9.642 124.041 114.554 -0.259 0.000 3.160 507 T HA -0.028 4.271 4.350 -0.086 0.000 0.257 507 T C -0.151 174.505 174.700 -0.072 0.000 1.147 507 T CA 1.893 63.931 62.100 -0.103 0.000 1.064 507 T CB -0.746 68.099 68.868 -0.038 0.000 0.949 507 T HN 0.503 8.559 8.240 -0.307 0.000 0.526 508 V N 1.875 121.734 119.914 -0.092 0.000 2.575 508 V HA 0.024 4.126 4.120 -0.029 0.000 0.242 508 V C 0.627 176.702 176.094 -0.032 0.000 1.045 508 V CA 1.848 64.120 62.300 -0.046 0.000 1.065 508 V CB 0.775 32.579 31.823 -0.032 0.000 0.717 508 V HN -0.147 7.883 8.190 -0.150 0.071 0.467 509 C N -4.740 114.539 119.300 -0.036 0.000 3.882 509 C HA 0.475 4.937 4.460 0.003 0.000 0.340 509 C C 0.890 175.896 174.990 0.027 0.000 1.563 509 C CA -0.950 58.070 59.018 0.004 0.000 1.870 509 C CB 2.977 30.731 27.740 0.023 0.000 2.795 509 C HN -0.282 7.908 8.230 -0.067 0.000 0.692 510 G N 1.439 110.243 108.800 0.007 0.000 2.176 510 G HA2 -0.401 3.608 3.960 -0.007 0.000 0.253 510 G HA3 -0.401 3.574 3.960 0.024 0.000 0.253 510 G C -0.923 174.027 174.900 0.084 0.000 0.979 510 G CA -0.077 45.037 45.100 0.023 0.000 0.641 510 G HN -0.103 8.166 8.290 -0.035 0.000 0.530 511 Y N 2.070 122.387 120.300 0.029 0.000 2.712 511 Y HA -0.257 4.368 4.550 0.126 0.000 0.333 511 Y C -1.361 174.659 175.900 0.201 0.000 1.225 511 Y CA 1.066 59.247 58.100 0.136 0.000 1.499 511 Y CB 0.698 39.287 38.460 0.215 0.000 1.288 511 Y HN -0.746 7.608 8.280 0.227 0.062 0.575 512 I N 7.068 127.359 120.570 -0.466 0.000 2.378 512 I HA 0.356 4.695 4.170 -0.039 -0.192 0.291 512 I C -1.044 174.778 176.117 -0.491 0.000 0.992 512 I CA -1.259 59.861 61.300 -0.300 0.000 1.154 512 I CB 1.541 39.434 38.000 -0.179 0.000 1.315 512 I HN -0.020 7.851 8.210 -0.565 0.000 0.448 513 Y N 9.412 129.659 120.300 -0.087 0.000 2.335 513 Y HA 0.081 4.637 4.550 0.010 0.000 0.339 513 Y C -2.599 173.334 175.900 0.055 0.000 0.987 513 Y CA -1.225 56.907 58.100 0.053 0.000 1.140 513 Y CB 2.398 40.969 38.460 0.185 0.000 1.173 513 Y HN 0.498 8.954 8.280 0.293 0.000 0.486 514 D N 8.991 128.963 120.400 -0.713 0.000 2.392 514 D HA 0.255 4.704 4.640 -0.319 0.000 0.228 514 D C -0.097 175.773 176.300 -0.716 0.000 1.074 514 D CA -2.135 51.565 54.000 -0.500 0.000 0.838 514 D CB 1.233 41.865 40.800 -0.280 0.000 1.067 514 D HN 0.426 8.367 8.370 -0.715 0.000 0.511 515 E N 6.494 126.450 120.200 -0.405 0.000 2.110 515 E HA -0.371 3.957 4.350 -0.227 -0.114 0.193 515 E C 1.745 178.283 176.600 -0.104 0.000 0.988 515 E CA 2.857 59.155 56.400 -0.171 0.000 0.804 515 E CB 0.207 29.976 29.700 0.115 0.000 0.745 515 E HN 0.200 8.431 8.360 -0.215 0.000 0.458 516 D N -2.341 118.001 120.400 -0.097 0.000 2.117 516 D HA -0.213 4.410 4.640 -0.027 0.000 0.197 516 D C 1.392 177.656 176.300 -0.060 0.000 0.987 516 D CA 3.268 57.235 54.000 -0.055 0.000 0.829 516 D CB -0.092 40.678 40.800 -0.050 0.000 0.961 516 D HN -0.424 8.047 8.370 -0.110 -0.168 0.460 517 A N -2.405 120.354 122.820 -0.102 0.000 2.016 517 A HA -0.053 4.245 4.320 -0.037 0.000 0.217 517 A C 0.642 178.204 177.584 -0.036 0.000 1.162 517 A CA 0.663 52.660 52.037 -0.067 0.000 0.662 517 A CB 0.514 19.467 19.000 -0.077 0.000 0.812 517 A HN -0.736 7.521 8.150 -0.145 -0.194 0.450 518 G N 0.243 108.995 108.800 -0.079 0.000 2.582 518 G HA2 -0.370 3.676 3.960 0.142 0.000 0.288 518 G HA3 -0.370 3.824 3.960 0.117 -0.163 0.288 518 G C -1.521 173.472 174.900 0.155 0.000 1.247 518 G CA 0.217 45.364 45.100 0.078 0.000 0.972 518 G HN -0.418 7.728 8.290 -0.176 0.038 0.557 519 D N -0.042 120.490 120.400 0.220 0.000 2.934 519 D HA 0.494 5.242 4.640 0.181 0.000 0.249 519 D C -1.474 174.923 176.300 0.162 0.000 1.293 519 D CA -1.663 52.471 54.000 0.222 0.000 0.812 519 D CB 0.255 41.267 40.800 0.353 0.000 1.439 519 D HN -0.361 8.027 8.370 0.208 0.107 0.555 520 P HA -0.016 4.565 4.420 0.086 -0.110 0.220 520 P C 0.990 178.338 177.300 0.080 0.000 1.148 520 P CA 1.461 64.612 63.100 0.085 0.000 0.803 520 P CB 0.424 32.162 31.700 0.062 0.000 0.782 521 D N -1.775 118.675 120.400 0.084 0.000 2.310 521 D HA -0.147 4.529 4.640 0.059 0.000 0.212 521 D C 0.627 176.973 176.300 0.077 0.000 0.965 521 D CA 2.129 56.173 54.000 0.072 0.000 0.879 521 D CB -0.719 40.123 40.800 0.071 0.000 0.921 521 D HN 0.352 8.755 8.370 0.091 0.021 0.510 522 N N -2.678 116.083 118.700 0.102 0.000 2.275 522 N HA 0.096 4.883 4.740 0.077 0.000 0.236 522 N C 0.009 175.580 175.510 0.102 0.000 1.154 522 N CA -0.342 52.770 53.050 0.102 0.000 0.866 522 N CB 0.305 38.872 38.487 0.133 0.000 1.093 522 N HN -0.642 7.770 8.380 0.121 0.041 0.515 523 G N -0.446 108.406 108.800 0.086 0.000 2.157 523 G HA2 -0.459 3.536 3.960 0.057 0.000 0.248 523 G HA3 -0.459 3.539 3.960 0.062 0.000 0.248 523 G C -0.846 174.100 174.900 0.076 0.000 0.979 523 G CA 0.499 45.640 45.100 0.069 0.000 0.650 523 G HN -0.111 8.040 8.290 0.083 0.189 0.529 524 I N 2.286 122.920 120.570 0.107 0.000 2.307 524 I HA 0.105 4.320 4.170 0.076 0.000 0.289 524 I C -0.657 175.523 176.117 0.105 0.000 1.021 524 I CA -1.179 60.187 61.300 0.110 0.000 1.224 524 I CB 0.427 38.529 38.000 0.170 0.000 1.376 524 I HN -0.462 7.775 8.210 0.125 0.049 0.470 525 S N 9.267 125.011 115.700 0.073 0.000 2.568 525 S HA 0.124 4.628 4.470 0.057 0.000 0.282 525 S C -1.903 172.740 174.600 0.071 0.000 1.338 525 S CA -0.948 57.289 58.200 0.061 0.000 1.045 525 S CB -0.502 62.723 63.200 0.041 0.000 0.873 525 S HN 0.403 8.748 8.310 0.058 0.000 0.516 526 P HA -0.271 4.278 4.420 0.035 -0.107 0.266 526 P C -0.164 177.158 177.300 0.037 0.000 1.195 526 P CA 1.083 64.206 63.100 0.037 0.000 0.768 526 P CB 0.059 31.773 31.700 0.022 0.000 0.838 527 G N 2.460 111.280 108.800 0.033 0.000 2.136 527 G HA2 -0.413 3.611 3.960 0.030 0.000 0.242 527 G HA3 -0.413 3.565 3.960 0.030 0.000 0.242 527 G C -0.652 174.285 174.900 0.062 0.000 0.989 527 G CA 0.282 45.404 45.100 0.037 0.000 0.682 527 G HN 0.161 8.463 8.290 0.020 0.000 0.522 528 T N 3.542 118.155 114.554 0.099 0.000 2.743 528 T HA 0.116 4.638 4.350 0.061 -0.136 0.293 528 T C -0.001 174.800 174.700 0.168 0.000 0.945 528 T CA 0.657 62.820 62.100 0.105 0.000 1.030 528 T CB 0.525 69.453 68.868 0.100 0.000 0.912 528 T HN -0.729 7.539 8.240 0.111 0.039 0.483 529 K N 8.259 128.720 120.400 0.102 0.000 2.276 529 K HA -0.233 4.342 4.320 0.232 -0.116 0.259 529 K C 0.337 176.965 176.600 0.046 0.000 1.001 529 K CA 0.663 57.034 56.287 0.140 0.000 0.927 529 K CB 0.291 32.845 32.500 0.089 0.000 0.969 529 K HN 0.153 8.746 8.250 0.060 -0.308 0.490 530 F N 3.327 123.167 119.950 -0.184 0.000 2.171 530 F HA -0.371 3.660 4.527 -0.825 0.000 0.300 530 F C 1.506 176.935 175.800 -0.617 0.000 1.090 530 F CA 3.548 61.137 58.000 -0.685 0.000 1.293 530 F CB 0.392 38.560 39.000 -1.386 0.000 1.013 530 F HN 0.109 8.886 8.300 0.268 -0.316 0.486 531 E N -3.390 116.594 120.200 -0.359 0.000 2.209 531 E HA -0.316 3.771 4.350 -0.438 0.000 0.196 531 E C 1.134 177.546 176.600 -0.313 0.000 0.993 531 E CA 2.813 59.012 56.400 -0.335 0.000 0.819 531 E CB -0.799 28.814 29.700 -0.146 0.000 0.745 531 E HN 0.544 8.788 8.360 -0.181 0.007 0.477 532 E N -3.486 116.561 120.200 -0.256 0.000 2.371 532 E HA -0.164 4.085 4.350 -0.167 0.000 0.194 532 E C 0.318 176.758 176.600 -0.265 0.000 1.012 532 E CA 0.036 56.316 56.400 -0.199 0.000 0.860 532 E CB 0.303 29.937 29.700 -0.111 0.000 0.811 532 E HN -0.582 7.484 8.360 -0.225 0.158 0.502 533 L N 0.183 121.138 121.223 -0.447 0.000 2.492 533 L HA -0.040 4.072 4.340 -0.381 0.000 0.280 533 L C -1.439 175.225 176.870 -0.342 0.000 1.240 533 L CA -1.133 53.403 54.840 -0.507 0.000 0.831 533 L CB -1.000 40.438 42.059 -1.035 0.000 1.100 533 L HN -1.017 6.891 8.230 -0.537 0.000 0.505 534 P HA -0.068 4.288 4.420 -0.107 0.000 0.265 534 P C 0.302 177.527 177.300 -0.125 0.000 1.187 534 P CA 0.654 63.692 63.100 -0.104 0.000 0.766 534 P CB 0.432 32.124 31.700 -0.015 0.000 0.820 535 D N 0.549 120.878 120.400 -0.119 0.000 2.221 535 D HA -0.306 4.220 4.640 -0.190 0.000 0.204 535 D C 0.288 176.534 176.300 -0.090 0.000 0.982 535 D CA 2.946 56.867 54.000 -0.131 0.000 0.857 535 D CB -0.223 40.519 40.800 -0.098 0.000 0.934 535 D HN 0.367 8.677 8.370 -0.101 0.000 0.475 536 D N -5.513 114.858 120.400 -0.047 0.000 2.388 536 D HA -0.011 4.610 4.640 -0.031 0.000 0.221 536 D C -0.584 175.716 176.300 -0.000 0.000 1.133 536 D CA -1.559 52.425 54.000 -0.028 0.000 0.831 536 D CB -1.362 39.418 40.800 -0.034 0.000 0.962 536 D HN -0.175 8.140 8.370 -0.045 0.028 0.502 537 W N 2.580 123.755 121.300 -0.209 0.000 2.364 537 W HA -0.304 4.249 4.660 -0.178 0.000 0.343 537 W C -1.155 175.246 176.519 -0.196 0.000 1.237 537 W CA 1.149 58.359 57.345 -0.225 0.000 1.319 537 W CB 0.851 30.109 29.460 -0.335 0.000 1.179 537 W HN -0.296 7.770 8.180 0.105 0.177 0.578 538 V N 1.706 121.132 119.914 -0.815 0.000 3.001 538 V HA 0.379 4.362 4.120 -0.413 -0.110 0.314 538 V C -1.683 173.558 176.094 -1.423 0.000 1.099 538 V CA -3.642 58.203 62.300 -0.758 0.000 0.989 538 V CB 2.785 34.373 31.823 -0.391 0.000 1.040 538 V HN -0.131 7.413 8.190 -1.076 0.000 0.434 539 C N 4.159 123.057 119.300 -0.669 0.000 2.517 539 C HA 0.018 4.152 4.460 -0.542 0.000 0.403 539 C C 0.734 175.368 174.990 -0.593 0.000 1.467 539 C CA -1.114 57.626 59.018 -0.462 0.000 1.542 539 C CB -0.161 27.624 27.740 0.075 0.000 2.482 539 C HN 0.320 8.398 8.230 -0.254 0.000 0.610 540 P HA -0.036 4.133 4.420 -0.418 0.000 0.233 540 P C -0.907 176.215 177.300 -0.297 0.000 1.167 540 P CA 1.569 64.386 63.100 -0.471 0.000 0.770 540 P CB -0.108 31.361 31.700 -0.385 0.000 0.837 541 L N -3.402 117.655 121.223 -0.277 0.000 2.269 541 L HA 0.113 4.406 4.340 -0.078 0.000 0.200 541 L C 1.047 177.870 176.870 -0.078 0.000 1.069 541 L CA 1.341 56.118 54.840 -0.104 0.000 0.804 541 L CB 0.512 42.574 42.059 0.004 0.000 0.987 541 L HN -0.203 7.742 8.230 -0.385 0.054 0.468 542 C N -5.338 113.915 119.300 -0.078 0.000 3.228 542 C HA 0.454 4.888 4.460 -0.043 0.000 0.290 542 C C 1.083 176.034 174.990 -0.064 0.000 1.301 542 C CA -0.986 58.002 59.018 -0.050 0.000 1.703 542 C CB 2.639 30.366 27.740 -0.022 0.000 2.141 542 C HN -0.196 7.978 8.230 -0.093 0.000 0.656 543 G N 3.102 111.838 108.800 -0.107 0.000 2.179 543 G HA2 -0.338 3.609 3.960 -0.184 0.000 0.260 543 G HA3 -0.338 3.560 3.960 -0.102 0.000 0.260 543 G C -0.446 174.411 174.900 -0.072 0.000 0.977 543 G CA 0.277 45.304 45.100 -0.122 0.000 0.641 543 G HN -0.111 8.096 8.290 -0.139 0.000 0.533 544 V N -2.107 117.804 119.914 -0.005 0.000 3.051 544 V HA 0.199 4.341 4.120 0.037 0.000 0.306 544 V C 0.120 176.292 176.094 0.130 0.000 1.083 544 V CA -1.367 60.972 62.300 0.065 0.000 1.104 544 V CB 0.438 32.321 31.823 0.100 0.000 1.027 544 V HN -0.918 7.215 8.190 -0.000 0.057 0.483 545 G N -0.669 108.217 108.800 0.142 0.000 2.588 545 G HA2 0.123 4.147 3.960 0.107 0.000 0.281 545 G HA3 0.123 4.149 3.960 0.110 0.000 0.281 545 G C 0.423 175.527 174.900 0.340 0.000 1.236 545 G CA -1.142 44.055 45.100 0.162 0.000 0.969 545 G HN 0.169 8.528 8.290 0.115 0.000 0.504 546 K N -0.227 120.314 120.400 0.236 0.000 2.211 546 K HA -0.363 4.168 4.320 0.351 0.000 0.204 546 K C 1.699 178.537 176.600 0.397 0.000 1.047 546 K CA 3.537 59.971 56.287 0.244 0.000 0.935 546 K CB -0.300 32.073 32.500 -0.212 0.000 0.728 546 K HN 0.453 8.779 8.250 0.127 0.000 0.452 547 D N -4.427 116.131 120.400 0.264 0.000 2.378 547 D HA -0.197 4.579 4.640 0.226 0.000 0.222 547 D C 0.758 177.221 176.300 0.272 0.000 0.980 547 D CA 1.643 55.781 54.000 0.230 0.000 0.907 547 D CB -1.741 39.141 40.800 0.137 0.000 0.899 547 D HN 0.049 8.496 8.370 0.204 0.045 0.527 548 Q N -2.734 117.277 119.800 0.351 0.000 2.280 548 Q HA 0.148 4.594 4.340 0.177 0.000 0.201 548 Q C -1.490 174.648 176.000 0.229 0.000 0.890 548 Q CA -0.574 55.373 55.803 0.241 0.000 0.947 548 Q CB 0.839 29.667 28.738 0.151 0.000 1.081 548 Q HN -0.642 7.832 8.270 0.434 0.056 0.502 549 F N -0.159 119.954 119.950 0.273 0.000 2.378 549 F HA 0.275 5.141 4.527 0.253 -0.187 0.325 549 F C -0.132 175.849 175.800 0.303 0.000 1.097 549 F CA -0.245 57.931 58.000 0.294 0.000 1.079 549 F CB 2.349 41.542 39.000 0.322 0.000 1.240 549 F HN -0.544 8.035 8.300 0.755 0.174 0.519 550 E N -1.073 119.376 120.200 0.416 0.000 2.393 550 E HA 0.357 4.946 4.350 0.397 0.000 0.273 550 E C -2.214 174.467 176.600 0.136 0.000 0.918 550 E CA -2.415 54.163 56.400 0.298 0.000 0.773 550 E CB 3.146 32.919 29.700 0.121 0.000 1.275 550 E HN 0.358 8.924 8.360 0.343 0.000 0.451 551 K N 2.462 122.725 120.400 -0.229 0.000 2.416 551 K HA -0.174 3.409 4.320 -1.229 0.000 0.283 551 K C -0.826 175.546 176.600 -0.381 0.000 1.037 551 K CA 1.179 57.013 56.287 -0.755 0.000 0.995 551 K CB 0.306 32.286 32.500 -0.866 0.000 0.938 551 K HN 0.414 8.590 8.250 -0.122 0.000 0.475 552 L N 6.367 127.369 121.223 -0.368 0.000 2.286 552 L HA 0.149 4.393 4.340 -0.159 0.000 0.203 552 L C -0.344 176.400 176.870 -0.209 0.000 1.068 552 L CA 0.903 55.617 54.840 -0.211 0.000 0.811 552 L CB 1.664 43.636 42.059 -0.147 0.000 0.989 552 L HN 0.655 8.591 8.230 -0.491 0.000 0.467 553 E N -2.690 117.353 120.200 -0.262 0.000 2.366 553 E HA 0.164 4.415 4.350 -0.166 0.000 0.278 553 E C -1.982 174.481 176.600 -0.229 0.000 0.923 553 E CA -1.374 54.907 56.400 -0.197 0.000 0.761 553 E CB 3.555 33.168 29.700 -0.145 0.000 1.231 553 E HN -0.586 7.567 8.360 -0.344 0.000 0.443 554 D N 0.000 120.302 120.400 -0.163 0.000 6.856 554 D HA 0.000 4.544 4.640 -0.160 0.000 0.175 554 D CA 0.000 53.921 54.000 -0.132 0.000 0.868 554 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 554 D HN 0.000 8.287 8.370 -0.138 0.000 0.683