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 2siv_1_F DATA FIRST_RESID 628 DATA SEQUENCE WQEWERKVDF LEENITALLE EAQIQQEKNM YELQ 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 628 W HA 0.000 nan 4.660 nan 0.000 0.303 628 W C 0.000 176.636 176.519 0.194 0.000 1.175 628 W CA 0.000 57.379 57.345 0.057 0.000 1.226 628 W CB 0.000 29.422 29.460 -0.063 0.000 1.126 629 Q N 0.846 120.850 119.800 0.341 0.000 2.083 629 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 629 Q C 1.873 178.002 176.000 0.217 0.000 0.969 629 Q CA 1.427 57.378 55.803 0.247 0.000 0.838 629 Q CB 0.057 28.890 28.738 0.158 0.000 0.900 629 Q HN 0.224 nan 8.270 nan 0.000 0.436 630 E N -0.499 119.813 120.200 0.187 0.000 2.107 630 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 630 E C 1.568 178.268 176.600 0.167 0.000 0.982 630 E CA 0.570 57.049 56.400 0.131 0.000 0.809 630 E CB -0.110 29.642 29.700 0.087 0.000 0.756 630 E HN 0.409 nan 8.360 nan 0.000 0.459 631 W N 2.468 123.774 121.300 0.010 0.000 2.318 631 W HA -0.278 4.382 4.660 0.000 0.000 0.313 631 W C 2.184 178.740 176.519 0.063 0.000 1.221 631 W CA 2.443 59.782 57.345 -0.009 0.000 1.266 631 W CB -0.184 29.212 29.460 -0.107 0.000 1.150 631 W HN 0.081 nan 8.180 nan 0.000 0.496 632 E N 0.815 121.258 120.200 0.404 0.000 2.058 632 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 632 E C 2.263 178.857 176.600 -0.011 0.000 0.997 632 E CA 2.598 59.110 56.400 0.187 0.000 0.801 632 E CB -0.537 29.377 29.700 0.356 0.000 0.746 632 E HN 0.498 nan 8.360 nan 0.000 0.450 633 R N 0.091 120.613 120.500 0.037 0.000 2.189 633 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 633 R C 2.013 178.310 176.300 -0.004 0.000 1.074 633 R CA 1.163 57.273 56.100 0.017 0.000 0.991 633 R CB -0.108 30.209 30.300 0.028 0.000 0.883 633 R HN 0.043 nan 8.270 nan 0.000 0.457 634 K N 0.969 121.333 120.400 -0.060 0.000 2.116 634 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 634 K C 2.127 178.665 176.600 -0.103 0.000 1.052 634 K CA 1.376 57.630 56.287 -0.054 0.000 0.952 634 K CB 0.176 32.622 32.500 -0.091 0.000 0.729 634 K HN 0.195 nan 8.250 nan 0.000 0.446 635 V N -0.808 118.918 119.914 -0.315 0.000 2.591 635 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 635 V C 1.398 177.380 176.094 -0.185 0.000 1.053 635 V CA 1.597 63.683 62.300 -0.357 0.000 1.068 635 V CB -0.421 30.978 31.823 -0.707 0.000 0.689 635 V HN 0.039 nan 8.190 nan 0.000 0.462 636 D N 0.281 120.608 120.400 -0.121 0.000 2.144 636 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 636 D C 1.776 178.084 176.300 0.014 0.000 0.984 636 D CA 1.648 55.624 54.000 -0.040 0.000 0.834 636 D CB -0.319 40.482 40.800 0.001 0.000 0.955 636 D HN 0.569 nan 8.370 nan 0.000 0.465 637 F N 1.076 120.975 119.950 -0.086 0.000 2.128 637 F HA -0.017 4.510 4.527 0.000 0.000 0.295 637 F C 2.075 177.835 175.800 -0.066 0.000 1.100 637 F CA 0.889 58.851 58.000 -0.063 0.000 1.260 637 F CB -0.428 38.538 39.000 -0.057 0.000 1.009 637 F HN -0.143 nan 8.300 nan 0.000 0.476 638 L N 0.355 121.501 121.223 -0.127 0.000 2.129 638 L HA -0.232 4.107 4.340 -0.000 0.000 0.212 638 L C 2.443 179.167 176.870 -0.245 0.000 1.087 638 L CA 1.843 56.546 54.840 -0.229 0.000 0.757 638 L CB -0.621 41.380 42.059 -0.095 0.000 0.896 638 L HN 0.268 nan 8.230 nan 0.000 0.434 639 E N 0.435 120.525 120.200 -0.182 0.000 2.072 639 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 639 E C 1.963 178.464 176.600 -0.164 0.000 0.982 639 E CA 1.405 57.720 56.400 -0.142 0.000 0.803 639 E CB 0.023 29.664 29.700 -0.098 0.000 0.755 639 E HN 0.330 nan 8.360 nan 0.000 0.453 640 E N 0.201 120.282 120.200 -0.197 0.000 2.110 640 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 640 E C 1.916 178.357 176.600 -0.265 0.000 0.988 640 E CA 1.190 57.478 56.400 -0.187 0.000 0.804 640 E CB -0.188 29.426 29.700 -0.144 0.000 0.745 640 E HN 0.266 nan 8.360 nan 0.000 0.458 641 N N 0.257 118.682 118.700 -0.459 0.000 2.028 641 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 641 N C 1.894 177.262 175.510 -0.236 0.000 1.050 641 N CA 1.560 54.343 53.050 -0.446 0.000 0.848 641 N CB -0.171 37.921 38.487 -0.659 0.000 1.038 641 N HN 0.174 nan 8.380 nan 0.000 0.423 642 I N 0.865 121.315 120.570 -0.200 0.000 2.335 642 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 642 I C 2.135 178.195 176.117 -0.095 0.000 1.129 642 I CA 1.012 62.238 61.300 -0.123 0.000 1.402 642 I CB -0.395 37.544 38.000 -0.102 0.000 1.069 642 I HN 0.170 nan 8.210 nan 0.000 0.424 643 T N 0.497 114.990 114.554 -0.102 0.000 2.777 643 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 643 T C 2.092 176.753 174.700 -0.064 0.000 1.040 643 T CA 1.424 63.480 62.100 -0.073 0.000 1.141 643 T CB -0.274 68.553 68.868 -0.069 0.000 0.868 643 T HN 0.490 nan 8.240 nan 0.000 0.444 644 A N 1.299 124.072 122.820 -0.078 0.000 1.873 644 A HA 0.053 4.373 4.320 -0.000 0.000 0.215 644 A C 2.306 179.860 177.584 -0.050 0.000 1.186 644 A CA 1.080 53.082 52.037 -0.060 0.000 0.616 644 A CB -0.849 18.111 19.000 -0.067 0.000 0.823 644 A HN 0.459 nan 8.150 nan 0.000 0.442 645 L N -0.562 120.624 121.223 -0.062 0.000 2.079 645 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 645 L C 2.521 179.370 176.870 -0.036 0.000 1.081 645 L CA 1.017 55.829 54.840 -0.047 0.000 0.752 645 L CB -0.570 41.456 42.059 -0.056 0.000 0.896 645 L HN 0.381 nan 8.230 nan 0.000 0.433 646 L N -0.461 120.739 121.223 -0.039 0.000 2.131 646 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 646 L C 2.610 179.466 176.870 -0.023 0.000 1.092 646 L CA 1.157 55.979 54.840 -0.030 0.000 0.759 646 L CB -0.438 41.602 42.059 -0.032 0.000 0.903 646 L HN 0.371 nan 8.230 nan 0.000 0.435 647 E N 0.174 120.360 120.200 -0.024 0.000 2.028 647 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 647 E C 1.902 178.495 176.600 -0.012 0.000 0.988 647 E CA 1.311 57.701 56.400 -0.018 0.000 0.799 647 E CB -0.220 29.469 29.700 -0.019 0.000 0.755 647 E HN 0.590 nan 8.360 nan 0.000 0.447 648 E N 1.539 121.731 120.200 -0.013 0.000 2.085 648 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 648 E C 2.256 178.853 176.600 -0.004 0.000 0.994 648 E CA 1.144 57.540 56.400 -0.007 0.000 0.801 648 E CB -0.332 29.362 29.700 -0.009 0.000 0.743 648 E HN 0.234 nan 8.360 nan 0.000 0.453 649 A N 1.622 124.437 122.820 -0.008 0.000 1.940 649 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 649 A C 2.240 179.823 177.584 -0.002 0.000 1.176 649 A CA 1.440 53.474 52.037 -0.006 0.000 0.631 649 A CB -0.334 18.660 19.000 -0.010 0.000 0.814 649 A HN 0.090 nan 8.150 nan 0.000 0.446 650 Q N -0.339 119.459 119.800 -0.004 0.000 2.049 650 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 650 Q C 2.121 178.124 176.000 0.005 0.000 0.971 650 Q CA 1.332 57.134 55.803 -0.001 0.000 0.833 650 Q CB -0.389 28.346 28.738 -0.006 0.000 0.896 650 Q HN 0.768 nan 8.270 nan 0.000 0.434 651 I N 0.737 121.310 120.570 0.006 0.000 2.163 651 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 651 I C 2.552 178.685 176.117 0.027 0.000 1.085 651 I CA 1.483 62.792 61.300 0.015 0.000 1.347 651 I CB -0.273 37.734 38.000 0.013 0.000 1.044 651 I HN 0.216 nan 8.210 nan 0.000 0.408 652 Q N 1.153 120.966 119.800 0.021 0.000 2.061 652 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 652 Q C 2.104 178.122 176.000 0.030 0.000 0.984 652 Q CA 2.077 57.894 55.803 0.024 0.000 0.846 652 Q CB -0.384 28.362 28.738 0.013 0.000 0.902 652 Q HN 0.404 nan 8.270 nan 0.000 0.421 653 Q N 0.314 120.127 119.800 0.022 0.000 2.173 653 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 653 Q C 1.780 177.802 176.000 0.037 0.000 0.989 653 Q CA 2.224 58.041 55.803 0.023 0.000 0.872 653 Q CB -0.391 28.355 28.738 0.013 0.000 0.909 653 Q HN 0.556 nan 8.270 nan 0.000 0.420 654 E N -0.432 119.792 120.200 0.040 0.000 2.204 654 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 654 E C 1.285 177.960 176.600 0.125 0.000 0.990 654 E CA 1.313 57.743 56.400 0.051 0.000 0.821 654 E CB 0.067 29.783 29.700 0.026 0.000 0.750 654 E HN 0.271 nan 8.360 nan 0.000 0.477 655 K N -0.335 120.142 120.400 0.128 0.000 2.262 655 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 655 K C 1.695 178.352 176.600 0.095 0.000 1.049 655 K CA 0.754 57.139 56.287 0.163 0.000 0.979 655 K CB 0.072 32.629 32.500 0.095 0.000 0.773 655 K HN 0.161 nan 8.250 nan 0.000 0.474 656 N N 0.755 119.493 118.700 0.063 0.000 2.084 656 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 656 N C 1.682 177.221 175.510 0.048 0.000 1.030 656 N CA 1.667 54.739 53.050 0.037 0.000 0.849 656 N CB -0.076 38.427 38.487 0.026 0.000 1.012 656 N HN 0.247 nan 8.380 nan 0.000 0.423 657 M N -0.966 118.676 119.600 0.070 0.000 2.506 657 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 657 M C 1.563 177.943 176.300 0.133 0.000 1.104 657 M CA 0.985 56.329 55.300 0.074 0.000 1.112 657 M CB -0.334 32.299 32.600 0.055 0.000 1.401 657 M HN 0.086 nan 8.290 nan 0.000 0.473 658 Y N 3.234 123.533 120.300 -0.003 0.000 2.395 658 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 658 Y C 1.936 177.834 175.900 -0.002 0.000 1.123 658 Y CA 1.786 59.885 58.100 -0.002 0.000 1.227 658 Y CB -0.224 38.234 38.460 -0.003 0.000 1.012 658 Y HN 0.638 nan 8.280 nan 0.000 0.552 659 E N -0.605 119.581 120.200 -0.024 0.000 2.526 659 E HA 0.135 4.485 4.350 -0.000 0.000 0.208 659 E C -0.127 176.441 176.600 -0.053 0.000 0.997 659 E CA -0.100 56.221 56.400 -0.133 0.000 0.961 659 E CB -0.294 29.302 29.700 -0.174 0.000 1.030 659 E HN 0.335 nan 8.360 nan 0.000 0.483 660 L N 2.605 123.824 121.223 -0.006 0.000 2.389 660 L HA 0.278 4.618 4.340 -0.000 0.000 0.265 660 L C -0.844 176.027 176.870 0.002 0.000 1.167 660 L CA -0.085 54.754 54.840 -0.003 0.000 1.045 660 L CB 0.248 42.312 42.059 0.008 0.000 1.351 660 L HN 0.256 nan 8.230 nan 0.000 0.419 661 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 661 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 661 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 661 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 661 Q HN 0.000 nan 8.270 nan 0.000 0.481