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 1va3_31_A DATA FIRST_RESID 595 DATA SEQUENCE KKFACPECPK RFMRSDHLSK HIKTHQNKK 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 595 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 595 K C 0.000 176.556 176.600 -0.074 0.000 0.988 595 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 595 K CB 0.000 32.543 32.500 0.072 0.000 1.064 596 K N 1.770 122.024 120.400 -0.244 0.000 2.684 596 K HA 0.090 4.318 4.320 -0.154 0.000 0.215 596 K C -1.066 175.296 176.600 -0.396 0.000 1.073 596 K CA 0.226 56.324 56.287 -0.316 0.000 1.197 596 K CB 0.336 32.599 32.500 -0.396 0.000 0.955 596 K HN 0.155 8.203 8.250 -0.335 0.000 0.473 597 F N -0.851 119.138 119.950 0.065 0.000 2.523 597 F HA 0.172 4.732 4.527 0.056 0.000 0.322 597 F C -1.877 174.014 175.800 0.152 0.000 1.361 597 F CA -2.329 55.721 58.000 0.084 0.000 1.151 597 F CB 0.054 39.105 39.000 0.085 0.000 1.391 597 F HN 0.084 8.319 8.300 0.059 0.100 0.566 598 A N 0.087 123.075 122.820 0.280 0.000 2.342 598 A HA 0.141 4.688 4.320 0.379 0.000 0.323 598 A C -0.943 176.783 177.584 0.236 0.000 1.125 598 A CA -2.007 50.189 52.037 0.266 0.000 0.785 598 A CB 1.576 20.669 19.000 0.154 0.000 1.221 598 A HN -0.606 7.666 8.150 0.204 0.000 0.463 599 C N 5.279 124.762 119.300 0.306 0.000 2.634 599 C HA 0.097 4.686 4.460 0.215 0.000 0.418 599 C C -0.667 174.420 174.990 0.163 0.000 1.373 599 C CA -1.770 57.410 59.018 0.269 0.000 1.756 599 C CB 0.438 28.457 27.740 0.465 0.000 2.589 599 C HN 0.055 8.540 8.230 0.424 0.000 0.602 600 P HA 0.035 4.482 4.420 0.044 0.000 0.230 600 P C -0.193 177.091 177.300 -0.027 0.000 1.168 600 P CA 0.980 64.100 63.100 0.033 0.000 0.793 600 P CB 0.306 32.018 31.700 0.020 0.000 0.851 601 E N -1.900 118.227 120.200 -0.122 0.000 2.216 601 E HA -0.043 4.187 4.350 -0.200 0.000 0.192 601 E C -0.061 176.442 176.600 -0.161 0.000 0.988 601 E CA 0.677 56.895 56.400 -0.304 0.000 0.834 601 E CB 0.560 29.711 29.700 -0.915 0.000 0.772 601 E HN 0.419 8.723 8.360 -0.094 0.000 0.479 602 C N -4.275 115.042 119.300 0.028 0.000 3.108 602 C HA 0.544 5.060 4.460 0.093 0.000 0.321 602 C C -2.377 172.694 174.990 0.135 0.000 1.357 602 C CA -3.593 55.515 59.018 0.150 0.000 1.562 602 C CB 1.508 29.459 27.740 0.352 0.000 2.003 602 C HN -0.682 7.570 8.230 0.079 0.026 0.460 603 P HA 0.124 4.581 4.420 0.061 0.000 0.254 603 P C -1.444 175.884 177.300 0.046 0.000 1.494 603 P CA -0.272 62.867 63.100 0.066 0.000 0.961 603 P CB -0.365 31.360 31.700 0.042 0.000 1.493 604 K N 0.818 121.262 120.400 0.073 0.000 2.098 604 K HA 0.077 4.330 4.320 -0.111 0.000 0.261 604 K C -1.075 175.489 176.600 -0.061 0.000 0.987 604 K CA -0.502 55.749 56.287 -0.060 0.000 0.916 604 K CB 1.204 33.632 32.500 -0.120 0.000 1.039 604 K HN -0.672 7.570 8.250 0.156 0.102 0.455 605 R N -0.183 120.157 120.500 -0.267 0.000 2.807 605 R HA 0.191 4.644 4.340 0.189 0.000 0.276 605 R C -0.921 175.140 176.300 -0.398 0.000 0.979 605 R CA -1.006 55.034 56.100 -0.100 0.000 0.928 605 R CB 3.229 33.517 30.300 -0.020 0.000 1.191 605 R HN 0.059 8.107 8.270 -0.370 0.000 0.471 606 F N 0.224 120.186 119.950 0.020 0.000 2.603 606 F HA 0.426 4.945 4.527 -0.013 0.000 0.317 606 F C -1.203 174.657 175.800 0.099 0.000 1.066 606 F CA -1.391 56.622 58.000 0.022 0.000 0.941 606 F CB 2.981 41.974 39.000 -0.011 0.000 1.291 606 F HN 0.270 8.858 8.300 0.481 0.000 0.472 607 M N 1.006 120.759 119.600 0.255 0.000 2.723 607 M HA 0.055 4.680 4.480 0.242 0.000 0.270 607 M C -0.985 175.452 176.300 0.228 0.000 1.282 607 M CA -0.074 55.356 55.300 0.217 0.000 0.995 607 M CB -0.299 32.377 32.600 0.127 0.000 1.430 607 M HN 0.267 8.690 8.290 0.222 0.000 0.477 608 R N -3.108 117.510 120.500 0.197 0.000 2.780 608 R HA 0.134 4.452 4.340 -0.035 0.000 0.280 608 R C -1.945 174.022 176.300 -0.554 0.000 1.016 608 R CA -0.295 55.757 56.100 -0.081 0.000 0.854 608 R CB 2.096 32.391 30.300 -0.008 0.000 1.293 608 R HN -0.600 7.730 8.270 0.267 0.100 0.483 609 S N -0.853 114.339 115.700 -0.846 0.000 2.514 609 S HA 0.130 4.070 4.470 -0.884 0.000 0.223 609 S C 0.762 175.115 174.600 -0.412 0.000 1.046 609 S CA 1.366 59.040 58.200 -0.876 0.000 0.914 609 S CB 0.588 63.152 63.200 -1.059 0.000 0.807 609 S HN 0.351 8.288 8.310 -0.623 0.000 0.497 610 D N 1.137 121.355 120.400 -0.304 0.000 2.104 610 D HA -0.202 4.311 4.640 -0.211 0.000 0.194 610 D C 2.438 178.602 176.300 -0.226 0.000 0.994 610 D CA 3.228 57.084 54.000 -0.240 0.000 0.830 610 D CB -0.216 40.438 40.800 -0.242 0.000 0.959 610 D HN 0.348 8.535 8.370 -0.306 0.000 0.452 611 H N -1.481 117.497 119.070 -0.153 0.000 2.436 611 H HA -0.054 4.455 4.556 -0.079 0.000 0.294 611 H C 2.126 177.300 175.328 -0.255 0.000 1.048 611 H CA 2.235 58.211 56.048 -0.120 0.000 1.353 611 H CB 0.102 29.856 29.762 -0.013 0.000 1.414 611 H HN 0.052 8.280 8.280 -0.087 0.000 0.536 612 L N -0.944 120.089 121.223 -0.317 0.000 2.353 612 L HA -0.319 3.379 4.340 -1.069 0.000 0.220 612 L C 1.685 178.392 176.870 -0.271 0.000 1.133 612 L CA 2.579 57.064 54.840 -0.591 0.000 0.798 612 L CB -0.527 41.192 42.059 -0.568 0.000 0.922 612 L HN 0.073 8.071 8.230 -0.268 0.072 0.445 613 S N -1.192 114.402 115.700 -0.176 0.000 2.371 613 S HA -0.351 4.065 4.470 -0.091 0.000 0.224 613 S C 1.610 176.177 174.600 -0.056 0.000 1.029 613 S CA 3.929 62.068 58.200 -0.102 0.000 0.978 613 S CB -0.185 62.955 63.200 -0.101 0.000 0.833 613 S HN -0.344 7.692 8.310 -0.187 0.162 0.466 614 K N 1.315 121.695 120.400 -0.033 0.000 2.155 614 K HA -0.266 4.044 4.320 -0.016 0.000 0.203 614 K C 2.213 178.812 176.600 -0.003 0.000 1.052 614 K CA 2.736 59.023 56.287 -0.000 0.000 0.948 614 K CB 0.030 32.560 32.500 0.050 0.000 0.728 614 K HN -0.687 7.541 8.250 -0.037 0.000 0.448 615 H N 0.691 119.693 119.070 -0.114 0.000 2.326 615 H HA -0.203 4.302 4.556 -0.086 0.000 0.301 615 H C 2.323 177.590 175.328 -0.102 0.000 1.081 615 H CA 3.913 59.886 56.048 -0.125 0.000 1.334 615 H CB 0.313 29.937 29.762 -0.230 0.000 1.385 615 H HN -0.627 7.647 8.280 0.022 0.019 0.504 616 I N -1.531 119.057 120.570 0.030 0.000 2.493 616 I HA -0.487 3.835 4.170 0.254 0.000 0.254 616 I C 1.534 177.668 176.117 0.030 0.000 1.160 616 I CA 3.596 64.953 61.300 0.095 0.000 1.445 616 I CB -0.354 37.696 38.000 0.083 0.000 1.086 616 I HN -0.347 7.880 8.210 0.030 0.000 0.433 617 K N -0.999 119.387 120.400 -0.022 0.000 2.009 617 K HA -0.355 3.961 4.320 -0.006 0.000 0.210 617 K C 2.271 178.847 176.600 -0.039 0.000 1.049 617 K CA 3.351 59.623 56.287 -0.024 0.000 0.929 617 K CB -0.461 32.021 32.500 -0.030 0.000 0.714 617 K HN -0.570 7.547 8.250 -0.030 0.114 0.440 618 T N -2.451 112.041 114.554 -0.104 0.000 2.833 618 T HA -0.296 4.009 4.350 -0.076 0.000 0.269 618 T C 1.187 175.829 174.700 -0.098 0.000 1.054 618 T CA 2.637 64.661 62.100 -0.127 0.000 1.135 618 T CB 0.019 68.764 68.868 -0.206 0.000 0.869 618 T HN -0.757 7.401 8.240 -0.136 0.000 0.466 619 H N -0.274 118.727 119.070 -0.116 0.000 2.352 619 H HA -0.194 4.310 4.556 -0.086 0.000 0.299 619 H C 1.455 176.758 175.328 -0.043 0.000 1.097 619 H CA 2.056 58.054 56.048 -0.083 0.000 1.311 619 H CB 0.103 29.823 29.762 -0.071 0.000 1.377 619 H HN -0.777 7.302 8.280 -0.131 0.122 0.504 620 Q N -0.833 119.026 119.800 0.098 0.000 2.546 620 Q HA -0.145 4.221 4.340 0.045 0.000 0.237 620 Q C -0.900 175.117 176.000 0.028 0.000 1.333 620 Q CA 0.327 56.159 55.803 0.047 0.000 0.877 620 Q CB -1.465 27.290 28.738 0.029 0.000 1.629 620 Q HN -0.529 7.795 8.270 0.090 0.000 0.549 621 N N 3.665 122.384 118.700 0.032 0.000 2.410 621 N HA -0.188 4.560 4.740 0.013 0.000 0.281 621 N C -0.151 175.366 175.510 0.011 0.000 1.241 621 N CA 0.990 54.052 53.050 0.019 0.000 0.998 621 N CB 0.058 38.559 38.487 0.023 0.000 1.376 621 N HN -0.001 8.381 8.380 0.044 0.024 0.490 622 K N 4.780 125.184 120.400 0.007 0.000 2.319 622 K HA -0.012 4.311 4.320 0.005 0.000 0.265 622 K C 0.153 176.755 176.600 0.003 0.000 1.000 622 K CA 0.233 56.522 56.287 0.004 0.000 0.943 622 K CB 0.472 32.973 32.500 0.002 0.000 0.950 622 K HN -0.138 8.115 8.250 0.005 0.000 0.485 623 K N 0.000 120.402 120.400 0.003 0.000 0.000 623 K HA 0.000 4.321 4.320 0.002 0.000 0.000 623 K CA 0.000 56.288 56.287 0.002 0.000 0.000 623 K CB 0.000 32.501 32.500 0.001 0.000 0.000 623 K HN 0.000 8.252 8.250 0.003 0.000 0.000