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_E DATA FIRST_RESID 401 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 401 M HA 0.000 4.492 4.480 0.021 0.000 0.227 401 M C 0.000 176.292 176.300 -0.013 0.000 1.140 401 M CA 0.000 55.305 55.300 0.009 0.000 0.988 401 M CB 0.000 32.617 32.600 0.028 0.000 1.302 402 K N -0.755 119.657 120.400 0.021 0.000 2.090 402 K HA 0.345 4.706 4.320 -0.130 -0.118 0.249 402 K C -0.851 175.703 176.600 -0.076 0.000 0.995 402 K CA -1.264 54.978 56.287 -0.075 0.000 0.914 402 K CB 2.036 34.469 32.500 -0.112 0.000 1.057 402 K HN 0.147 8.753 8.250 0.088 -0.304 0.462 403 K N -0.925 119.343 120.400 -0.220 0.000 2.259 403 K HA 0.776 5.240 4.320 -0.048 -0.173 0.252 403 K C -0.980 175.424 176.600 -0.328 0.000 0.936 403 K CA -1.455 54.736 56.287 -0.161 0.000 0.810 403 K CB 3.612 36.027 32.500 -0.142 0.000 1.143 403 K HN -0.108 7.972 8.250 -0.284 0.000 0.427 404 W N 1.824 123.046 121.300 -0.130 0.000 2.785 404 W HA 0.431 5.165 4.660 -0.112 -0.141 0.333 404 W C -1.366 175.189 176.519 0.061 0.000 1.062 404 W CA -0.946 56.320 57.345 -0.132 0.000 1.233 404 W CB 3.493 32.610 29.460 -0.572 0.000 1.413 404 W HN 0.845 9.144 8.180 0.198 0.000 0.489 405 V N 1.647 121.719 119.914 0.262 0.000 2.555 405 V HA 0.716 5.077 4.120 0.124 -0.167 0.302 405 V C -2.027 173.977 176.094 -0.150 0.000 1.038 405 V CA -3.189 59.169 62.300 0.096 0.000 0.887 405 V CB 3.642 35.462 31.823 -0.004 0.000 0.991 405 V HN 0.851 9.178 8.190 0.227 0.000 0.434 406 C N 9.159 128.147 119.300 -0.520 0.000 2.624 406 C HA 0.061 3.509 4.460 -1.687 0.000 0.397 406 C C 1.492 176.273 174.990 -0.349 0.000 1.331 406 C CA -0.506 57.926 59.018 -0.977 0.000 1.716 406 C CB -1.056 26.282 27.740 -0.670 0.000 2.452 406 C HN 0.665 8.752 8.230 -0.240 0.000 0.586 407 T N 9.540 123.944 114.554 -0.250 0.000 3.160 407 T HA -0.028 4.274 4.350 -0.081 0.000 0.257 407 T C -0.156 174.503 174.700 -0.068 0.000 1.147 407 T CA 1.912 63.954 62.100 -0.096 0.000 1.064 407 T CB -0.755 68.095 68.868 -0.030 0.000 0.949 407 T HN 0.531 8.596 8.240 -0.291 0.000 0.526 408 V N 1.850 121.710 119.914 -0.090 0.000 2.672 408 V HA 0.030 4.133 4.120 -0.027 0.000 0.242 408 V C 0.612 176.687 176.094 -0.032 0.000 1.059 408 V CA 1.811 64.085 62.300 -0.044 0.000 1.081 408 V CB 0.979 32.784 31.823 -0.031 0.000 0.752 408 V HN -0.161 7.863 8.190 -0.149 0.077 0.472 409 C N -4.685 114.593 119.300 -0.037 0.000 3.882 409 C HA 0.478 4.939 4.460 0.002 0.000 0.340 409 C C 0.885 175.889 174.990 0.024 0.000 1.563 409 C CA -0.965 58.055 59.018 0.003 0.000 1.870 409 C CB 3.007 30.762 27.740 0.024 0.000 2.795 409 C HN -0.290 7.898 8.230 -0.069 0.000 0.692 410 G N 1.427 110.228 108.800 0.002 0.000 2.175 410 G HA2 -0.400 3.603 3.960 -0.014 0.000 0.244 410 G HA3 -0.400 3.573 3.960 0.020 0.000 0.244 410 G C -0.942 174.000 174.900 0.070 0.000 0.982 410 G CA -0.113 44.997 45.100 0.016 0.000 0.641 410 G HN -0.125 8.142 8.290 -0.040 0.000 0.527 411 Y N 2.076 122.388 120.300 0.021 0.000 2.712 411 Y HA -0.264 4.357 4.550 0.118 0.000 0.333 411 Y C -1.294 174.723 175.900 0.195 0.000 1.225 411 Y CA 0.916 59.092 58.100 0.125 0.000 1.499 411 Y CB 0.702 39.285 38.460 0.204 0.000 1.288 411 Y HN -0.749 7.599 8.280 0.217 0.062 0.575 412 I N 7.564 127.769 120.570 -0.609 0.000 2.339 412 I HA 0.192 4.456 4.170 -0.124 -0.168 0.290 412 I C -0.961 174.781 176.117 -0.624 0.000 0.994 412 I CA -0.976 60.082 61.300 -0.402 0.000 1.191 412 I CB 1.033 38.897 38.000 -0.226 0.000 1.343 412 I HN 0.057 7.861 8.210 -0.677 0.000 0.458 413 Y N 9.980 130.198 120.300 -0.137 0.000 2.383 413 Y HA 0.028 4.604 4.550 0.044 0.000 0.344 413 Y C -2.421 173.509 175.900 0.049 0.000 0.986 413 Y CA -1.126 57.010 58.100 0.060 0.000 1.175 413 Y CB 1.935 40.513 38.460 0.196 0.000 1.152 413 Y HN 0.519 8.970 8.280 0.286 0.000 0.511 414 D N 9.091 129.081 120.400 -0.684 0.000 2.373 414 D HA 0.245 4.705 4.640 -0.300 0.000 0.227 414 D C -0.155 175.736 176.300 -0.682 0.000 1.091 414 D CA -2.022 51.690 54.000 -0.480 0.000 0.840 414 D CB 1.276 41.913 40.800 -0.272 0.000 1.060 414 D HN 0.419 8.371 8.370 -0.697 0.000 0.502 415 E N 6.436 126.408 120.200 -0.381 0.000 2.150 415 E HA -0.340 3.983 4.350 -0.226 -0.109 0.193 415 E C 1.663 178.204 176.600 -0.099 0.000 0.985 415 E CA 2.731 59.032 56.400 -0.165 0.000 0.814 415 E CB 0.275 30.042 29.700 0.113 0.000 0.752 415 E HN 0.134 8.377 8.360 -0.195 0.000 0.466 416 D N -2.477 117.867 120.400 -0.093 0.000 2.117 416 D HA -0.180 4.446 4.640 -0.023 0.000 0.198 416 D C 1.127 177.394 176.300 -0.054 0.000 0.982 416 D CA 3.110 57.081 54.000 -0.049 0.000 0.828 416 D CB 0.005 40.779 40.800 -0.043 0.000 0.967 416 D HN -0.496 7.987 8.370 -0.110 -0.179 0.464 417 A N -2.398 120.365 122.820 -0.095 0.000 1.970 417 A HA -0.055 4.244 4.320 -0.035 0.000 0.216 417 A C 0.730 178.291 177.584 -0.037 0.000 1.170 417 A CA 0.791 52.790 52.037 -0.064 0.000 0.645 417 A CB 0.555 19.510 19.000 -0.074 0.000 0.816 417 A HN -0.694 7.557 8.150 -0.136 -0.182 0.447 418 G N 0.222 108.969 108.800 -0.089 0.000 2.634 418 G HA2 -0.345 3.647 3.960 0.053 0.000 0.309 418 G HA3 -0.345 3.859 3.960 0.096 -0.186 0.309 418 G C -1.425 173.545 174.900 0.116 0.000 1.265 418 G CA 0.366 45.489 45.100 0.038 0.000 0.998 418 G HN -0.387 7.645 8.290 -0.172 0.154 0.551 419 D N -0.405 120.104 120.400 0.181 0.000 3.361 419 D HA 0.424 5.161 4.640 0.162 0.000 0.246 419 D C -1.687 174.705 176.300 0.154 0.000 1.395 419 D CA -1.313 52.807 54.000 0.200 0.000 0.839 419 D CB -0.012 40.994 40.800 0.344 0.000 1.469 419 D HN -0.210 8.160 8.370 0.167 0.100 0.636 420 P HA -0.090 4.478 4.420 0.083 -0.098 0.219 420 P C 1.443 178.789 177.300 0.078 0.000 1.146 420 P CA 1.703 64.852 63.100 0.082 0.000 0.808 420 P CB 0.338 32.074 31.700 0.059 0.000 0.779 421 D N -0.250 120.201 120.400 0.084 0.000 2.133 421 D HA -0.225 4.452 4.640 0.062 0.000 0.195 421 D C 1.044 177.392 176.300 0.080 0.000 0.997 421 D CA 2.743 56.789 54.000 0.077 0.000 0.840 421 D CB -0.344 40.506 40.800 0.082 0.000 0.947 421 D HN 0.333 8.731 8.370 0.089 0.025 0.452 422 N N -2.783 115.981 118.700 0.106 0.000 2.389 422 N HA 0.155 4.940 4.740 0.075 0.000 0.260 422 N C -0.564 175.010 175.510 0.106 0.000 1.191 422 N CA -0.781 52.330 53.050 0.102 0.000 0.885 422 N CB 0.349 38.910 38.487 0.124 0.000 1.162 422 N HN -0.315 8.134 8.380 0.128 0.008 0.512 423 G N -1.478 107.376 108.800 0.089 0.000 2.176 423 G HA2 -0.436 3.560 3.960 0.060 0.000 0.253 423 G HA3 -0.436 3.567 3.960 0.072 0.000 0.253 423 G C -0.803 174.149 174.900 0.088 0.000 0.979 423 G CA 0.388 45.534 45.100 0.077 0.000 0.641 423 G HN -0.453 7.818 8.290 0.083 0.070 0.530 424 I N 2.022 122.663 120.570 0.119 0.000 2.354 424 I HA 0.181 4.406 4.170 0.091 0.000 0.286 424 I C -1.327 174.857 176.117 0.112 0.000 1.007 424 I CA -1.256 60.119 61.300 0.125 0.000 1.167 424 I CB 0.812 38.933 38.000 0.201 0.000 1.320 424 I HN -0.676 7.565 8.210 0.133 0.048 0.458 425 S N 7.858 123.604 115.700 0.077 0.000 2.572 425 S HA 0.152 4.658 4.470 0.060 0.000 0.279 425 S C -1.610 173.032 174.600 0.069 0.000 1.341 425 S CA -1.466 56.771 58.200 0.062 0.000 1.043 425 S CB -0.494 62.731 63.200 0.041 0.000 0.887 425 S HN 0.259 8.607 8.310 0.064 0.000 0.516 426 P HA -0.296 4.265 4.420 0.034 -0.121 0.266 426 P C 0.132 177.453 177.300 0.035 0.000 1.193 426 P CA 1.300 64.422 63.100 0.036 0.000 0.770 426 P CB 0.045 31.758 31.700 0.022 0.000 0.836 427 G N 2.092 110.910 108.800 0.030 0.000 2.143 427 G HA2 -0.417 3.613 3.960 0.028 0.000 0.249 427 G HA3 -0.417 3.560 3.960 0.029 0.000 0.249 427 G C -0.609 174.326 174.900 0.059 0.000 0.981 427 G CA 0.000 45.121 45.100 0.035 0.000 0.665 427 G HN 0.166 8.379 8.290 0.017 0.087 0.528 428 T N 3.802 118.411 114.554 0.092 0.000 2.737 428 T HA -0.050 4.512 4.350 0.058 -0.177 0.296 428 T C 0.163 174.960 174.700 0.161 0.000 0.922 428 T CA 0.894 63.055 62.100 0.100 0.000 1.079 428 T CB 0.200 69.125 68.868 0.095 0.000 0.892 428 T HN -0.716 7.534 8.240 0.100 0.050 0.514 429 K N 7.939 128.397 120.400 0.096 0.000 2.319 429 K HA -0.104 4.465 4.320 0.221 -0.116 0.265 429 K C 0.384 177.010 176.600 0.043 0.000 1.000 429 K CA 0.393 56.758 56.287 0.131 0.000 0.943 429 K CB 0.390 32.940 32.500 0.082 0.000 0.950 429 K HN -0.197 8.308 8.250 0.056 -0.221 0.485 430 F N 3.442 123.281 119.950 -0.185 0.000 2.126 430 F HA -0.430 3.595 4.527 -0.837 0.000 0.299 430 F C 1.480 176.919 175.800 -0.601 0.000 1.096 430 F CA 4.303 61.897 58.000 -0.677 0.000 1.255 430 F CB 0.660 38.861 39.000 -1.332 0.000 0.997 430 F HN 0.059 8.841 8.300 0.273 -0.319 0.479 431 E N -3.594 116.408 120.200 -0.330 0.000 2.204 431 E HA -0.347 3.756 4.350 -0.413 0.000 0.195 431 E C 0.914 177.340 176.600 -0.291 0.000 0.990 431 E CA 2.856 59.068 56.400 -0.314 0.000 0.821 431 E CB -0.692 28.927 29.700 -0.134 0.000 0.750 431 E HN 0.452 8.719 8.360 -0.156 0.000 0.477 432 E N -1.605 118.452 120.200 -0.238 0.000 2.216 432 E HA -0.185 4.075 4.350 -0.150 0.000 0.192 432 E C 0.593 177.043 176.600 -0.250 0.000 0.988 432 E CA 0.346 56.636 56.400 -0.183 0.000 0.834 432 E CB 0.364 30.002 29.700 -0.104 0.000 0.772 432 E HN -0.654 7.425 8.360 -0.212 0.154 0.479 433 L N 0.604 121.579 121.223 -0.413 0.000 2.516 433 L HA -0.045 4.074 4.340 -0.369 0.000 0.288 433 L C -1.493 175.179 176.870 -0.329 0.000 1.246 433 L CA -0.721 53.828 54.840 -0.486 0.000 0.844 433 L CB -0.881 40.578 42.059 -1.000 0.000 1.106 433 L HN -0.896 7.039 8.230 -0.491 0.000 0.509 434 P HA -0.042 4.318 4.420 -0.100 0.000 0.267 434 P C 0.355 177.590 177.300 -0.109 0.000 1.201 434 P CA 0.461 63.503 63.100 -0.097 0.000 0.775 434 P CB 0.485 32.179 31.700 -0.010 0.000 0.854 435 D N -0.352 119.991 120.400 -0.096 0.000 2.178 435 D HA -0.285 4.276 4.640 -0.132 0.000 0.201 435 D C 0.358 176.630 176.300 -0.047 0.000 0.980 435 D CA 2.854 56.799 54.000 -0.092 0.000 0.842 435 D CB -0.430 40.324 40.800 -0.076 0.000 0.948 435 D HN 0.370 8.688 8.370 -0.087 0.000 0.472 436 D N -5.411 114.977 120.400 -0.021 0.000 2.328 436 D HA -0.073 4.550 4.640 -0.028 0.000 0.226 436 D C -0.585 175.713 176.300 -0.004 0.000 1.066 436 D CA -0.861 53.127 54.000 -0.021 0.000 0.861 436 D CB -1.158 39.624 40.800 -0.030 0.000 0.912 436 D HN -0.028 8.307 8.370 -0.020 0.023 0.521 437 W N 2.061 123.250 121.300 -0.185 0.000 2.181 437 W HA -0.175 4.388 4.660 -0.163 0.000 0.335 437 W C -1.174 175.235 176.519 -0.183 0.000 1.310 437 W CA 0.839 58.060 57.345 -0.206 0.000 1.226 437 W CB 1.014 30.287 29.460 -0.311 0.000 1.155 437 W HN -0.539 7.506 8.180 0.108 0.200 0.565 438 V N 1.928 121.320 119.914 -0.869 0.000 3.102 438 V HA 0.370 4.336 4.120 -0.418 -0.098 0.312 438 V C -1.863 173.366 176.094 -1.441 0.000 1.135 438 V CA -3.627 58.208 62.300 -0.775 0.000 1.022 438 V CB 2.905 34.496 31.823 -0.387 0.000 1.056 438 V HN -0.114 7.362 8.190 -1.189 0.000 0.436 439 C N 3.538 122.454 119.300 -0.640 0.000 2.592 439 C HA 0.053 4.255 4.460 -0.431 0.000 0.408 439 C C 1.049 175.708 174.990 -0.551 0.000 1.436 439 C CA -1.462 57.317 59.018 -0.397 0.000 1.595 439 C CB -0.182 27.628 27.740 0.117 0.000 2.487 439 C HN 0.331 8.415 8.230 -0.244 0.000 0.610 440 P HA 0.001 4.175 4.420 -0.409 0.000 0.237 440 P C -0.990 176.129 177.300 -0.302 0.000 1.178 440 P CA 1.520 64.344 63.100 -0.460 0.000 0.766 440 P CB -0.172 31.282 31.700 -0.410 0.000 0.876 441 L N -2.689 118.363 121.223 -0.284 0.000 2.269 441 L HA 0.127 4.412 4.340 -0.091 0.000 0.200 441 L C 1.154 177.977 176.870 -0.078 0.000 1.069 441 L CA 1.312 56.085 54.840 -0.112 0.000 0.804 441 L CB 0.507 42.559 42.059 -0.011 0.000 0.987 441 L HN -0.200 7.749 8.230 -0.377 0.054 0.468 442 C N -5.083 114.173 119.300 -0.073 0.000 3.230 442 C HA 0.447 4.883 4.460 -0.041 0.000 0.300 442 C C 1.106 176.060 174.990 -0.060 0.000 1.292 442 C CA -0.953 58.037 59.018 -0.046 0.000 1.707 442 C CB 2.609 30.338 27.740 -0.018 0.000 2.181 442 C HN -0.195 7.984 8.230 -0.084 0.000 0.655 443 G N 3.156 111.894 108.800 -0.103 0.000 2.179 443 G HA2 -0.340 3.599 3.960 -0.179 0.000 0.260 443 G HA3 -0.340 3.561 3.960 -0.098 0.000 0.260 443 G C -0.450 174.408 174.900 -0.069 0.000 0.977 443 G CA 0.317 45.346 45.100 -0.118 0.000 0.641 443 G HN -0.098 8.112 8.290 -0.134 0.000 0.533 444 V N -2.210 117.705 119.914 0.001 0.000 3.133 444 V HA 0.258 4.401 4.120 0.039 0.000 0.305 444 V C 0.100 176.274 176.094 0.134 0.000 1.084 444 V CA -1.811 60.530 62.300 0.068 0.000 1.089 444 V CB 0.644 32.527 31.823 0.099 0.000 1.073 444 V HN -0.898 7.245 8.190 0.008 0.052 0.477 445 G N -0.926 107.961 108.800 0.145 0.000 2.621 445 G HA2 0.092 4.121 3.960 0.115 0.000 0.271 445 G HA3 0.092 4.119 3.960 0.112 0.000 0.271 445 G C 0.465 175.570 174.900 0.342 0.000 1.236 445 G CA -1.132 44.068 45.100 0.166 0.000 0.958 445 G HN 0.186 8.545 8.290 0.116 0.000 0.512 446 K N -0.093 120.434 120.400 0.211 0.000 2.280 446 K HA -0.346 4.142 4.320 0.279 0.000 0.202 446 K C 1.658 178.466 176.600 0.347 0.000 1.047 446 K CA 3.408 59.803 56.287 0.181 0.000 0.942 446 K CB -0.298 32.004 32.500 -0.330 0.000 0.739 446 K HN 0.557 8.871 8.250 0.108 0.000 0.457 447 D N -4.339 116.202 120.400 0.234 0.000 2.378 447 D HA -0.196 4.568 4.640 0.207 0.000 0.222 447 D C 0.768 177.227 176.300 0.264 0.000 0.980 447 D CA 1.604 55.732 54.000 0.212 0.000 0.907 447 D CB -1.856 39.019 40.800 0.125 0.000 0.899 447 D HN 0.039 8.475 8.370 0.177 0.040 0.527 448 Q N -2.967 117.044 119.800 0.351 0.000 2.319 448 Q HA 0.149 4.602 4.340 0.188 0.000 0.202 448 Q C -1.428 174.726 176.000 0.258 0.000 0.896 448 Q CA -0.695 55.263 55.803 0.258 0.000 0.942 448 Q CB 0.784 29.622 28.738 0.166 0.000 1.083 448 Q HN -0.582 7.887 8.270 0.430 0.059 0.510 449 F N -0.138 119.981 119.950 0.282 0.000 2.378 449 F HA 0.288 5.159 4.527 0.263 -0.186 0.325 449 F C -0.124 175.867 175.800 0.317 0.000 1.097 449 F CA -0.276 57.909 58.000 0.308 0.000 1.079 449 F CB 2.376 41.594 39.000 0.364 0.000 1.240 449 F HN -0.619 7.991 8.300 0.793 0.166 0.519 450 E N -0.887 119.568 120.200 0.425 0.000 2.369 450 E HA 0.316 4.904 4.350 0.398 0.000 0.270 450 E C -1.945 174.748 176.600 0.156 0.000 0.909 450 E CA -2.322 54.260 56.400 0.304 0.000 0.775 450 E CB 3.139 32.918 29.700 0.131 0.000 1.270 450 E HN 0.405 8.975 8.360 0.349 0.000 0.445 451 K N 2.845 123.137 120.400 -0.181 0.000 2.368 451 K HA -0.118 3.515 4.320 -1.145 0.000 0.282 451 K C -1.060 175.322 176.600 -0.364 0.000 1.035 451 K CA 0.904 56.762 56.287 -0.715 0.000 0.973 451 K CB 0.164 32.149 32.500 -0.858 0.000 0.957 451 K HN 0.423 8.622 8.250 -0.084 0.000 0.474 452 L N 6.458 127.464 121.223 -0.361 0.000 2.286 452 L HA 0.169 4.414 4.340 -0.158 0.000 0.203 452 L C -0.634 176.111 176.870 -0.207 0.000 1.068 452 L CA 1.017 55.730 54.840 -0.210 0.000 0.811 452 L CB 2.128 44.099 42.059 -0.148 0.000 0.989 452 L HN 0.421 8.359 8.230 -0.488 0.000 0.467 453 E N -2.834 117.206 120.200 -0.266 0.000 2.352 453 E HA 0.096 4.345 4.350 -0.168 0.000 0.280 453 E C -2.039 174.421 176.600 -0.233 0.000 0.930 453 E CA -1.145 55.134 56.400 -0.201 0.000 0.765 453 E CB 3.383 32.993 29.700 -0.149 0.000 1.219 453 E HN -0.622 7.525 8.360 -0.355 0.000 0.434 454 D N 0.000 120.299 120.400 -0.168 0.000 6.856 454 D HA 0.000 4.540 4.640 -0.167 0.000 0.175 454 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 454 D CB 0.000 40.738 40.800 -0.104 0.000 0.688 454 D HN 0.000 8.284 8.370 -0.143 0.000 0.683