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 2ov2_1_I DATA FIRST_RESID 10 DATA SEQUENCE EISAPSNFEH RVHTGFDQHE QKFTGLPRQW QSLI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.603 176.600 0.005 0.000 1.382 10 E CA 0.000 56.402 56.400 0.004 0.000 0.976 10 E CB 0.000 29.702 29.700 0.003 0.000 0.812 11 I N 2.173 122.746 120.570 0.005 0.000 2.389 11 I HA 0.514 4.681 4.170 -0.005 0.000 0.288 11 I C 0.775 176.896 176.117 0.006 0.000 0.999 11 I CA -0.914 60.389 61.300 0.006 0.000 1.129 11 I CB 1.812 39.816 38.000 0.007 0.000 1.288 11 I HN 0.706 nan 8.210 nan 0.000 0.444 12 S N 5.352 121.057 115.700 0.008 0.000 2.624 12 S HA 0.626 5.093 4.470 -0.005 0.000 0.263 12 S C 0.369 174.975 174.600 0.009 0.000 1.287 12 S CA -0.702 57.503 58.200 0.008 0.000 0.990 12 S CB 1.403 64.609 63.200 0.009 0.000 0.950 12 S HN 0.693 nan 8.310 nan 0.000 0.561 13 A N 1.998 124.823 122.820 0.008 0.000 2.483 13 A HA 0.516 4.833 4.320 -0.005 0.000 0.238 13 A C -1.662 175.931 177.584 0.015 0.000 1.070 13 A CA -1.104 50.938 52.037 0.009 0.000 0.770 13 A CB -1.068 17.936 19.000 0.005 0.000 1.008 13 A HN 0.824 nan 8.150 nan 0.000 0.497 14 P HA 0.335 nan 4.420 nan 0.000 0.272 14 P C -0.368 176.956 177.300 0.039 0.000 1.230 14 P CA -0.032 63.088 63.100 0.034 0.000 0.788 14 P CB 1.028 32.755 31.700 0.044 0.000 0.949 15 S N -0.672 115.058 115.700 0.050 0.000 2.638 15 S HA 0.418 4.884 4.470 -0.005 0.000 0.274 15 S C -0.235 174.410 174.600 0.076 0.000 1.157 15 S CA -0.838 57.395 58.200 0.056 0.000 0.826 15 S CB 0.905 64.127 63.200 0.036 0.000 1.139 15 S HN 0.493 nan 8.310 nan 0.000 0.474 16 N N 0.068 118.818 118.700 0.084 0.000 2.738 16 N HA -0.165 4.572 4.740 -0.005 0.000 0.249 16 N C -0.464 175.108 175.510 0.105 0.000 1.047 16 N CA 0.636 53.734 53.050 0.079 0.000 0.707 16 N CB -1.268 37.242 38.487 0.038 0.000 0.937 16 N HN 0.745 nan 8.380 nan 0.000 0.545 17 F N 1.416 121.367 119.950 0.001 0.000 2.642 17 F HA 0.033 4.557 4.527 -0.004 0.000 0.371 17 F C 0.792 176.600 175.800 0.014 0.000 1.120 17 F CA 0.571 58.572 58.000 0.002 0.000 1.331 17 F CB 0.475 39.471 39.000 -0.006 0.000 1.044 17 F HN 0.195 nan 8.300 nan 0.000 0.594 18 E N 4.283 123.972 120.200 -0.851 0.000 2.290 18 E HA 0.158 4.504 4.350 -0.005 0.000 0.274 18 E C -1.731 174.345 176.600 -0.874 0.000 0.889 18 E CA -0.812 55.180 56.400 -0.681 0.000 0.760 18 E CB 0.958 30.483 29.700 -0.292 0.000 1.206 18 E HN 0.800 nan 8.360 nan 0.000 0.419 19 H N 5.021 123.671 119.070 -0.700 0.000 2.724 19 H HA 0.299 4.853 4.556 -0.003 0.000 0.278 19 H C 0.707 175.913 175.328 -0.203 0.000 1.159 19 H CA -0.393 55.417 56.048 -0.396 0.000 1.254 19 H CB 0.572 30.238 29.762 -0.161 0.000 1.412 19 H HN 0.468 nan 8.280 nan 0.000 0.488 20 R N 2.646 123.134 120.500 -0.021 0.000 2.100 20 R HA 0.085 4.422 4.340 -0.005 0.000 0.220 20 R C -0.149 176.087 176.300 -0.106 0.000 1.091 20 R CA 0.507 56.555 56.100 -0.086 0.000 0.986 20 R CB 0.679 30.927 30.300 -0.086 0.000 0.888 20 R HN 0.218 nan 8.270 nan 0.000 0.444 21 V N 0.753 120.632 119.914 -0.057 0.000 2.638 21 V HA 0.182 4.298 4.120 -0.005 0.000 0.306 21 V C -1.479 174.604 176.094 -0.018 0.000 1.052 21 V CA -0.989 61.254 62.300 -0.096 0.000 0.885 21 V CB 1.758 33.491 31.823 -0.150 0.000 0.999 21 V HN 0.188 nan 8.190 nan 0.000 0.424 22 H N 2.116 121.074 119.070 -0.187 0.000 2.860 22 H HA 0.622 5.174 4.556 -0.007 0.000 0.312 22 H C -0.483 174.844 175.328 -0.001 0.000 0.995 22 H CA -0.095 55.905 56.048 -0.079 0.000 1.311 22 H CB 1.343 30.967 29.762 -0.229 0.000 1.478 22 H HN 0.646 nan 8.280 nan 0.000 0.508 23 T N 3.640 118.054 114.554 -0.233 0.000 2.875 23 T HA 0.632 4.979 4.350 -0.005 0.000 0.284 23 T C 0.548 175.144 174.700 -0.173 0.000 0.995 23 T CA -0.078 61.940 62.100 -0.137 0.000 1.060 23 T CB 1.499 70.376 68.868 0.016 0.000 0.967 23 T HN 0.761 nan 8.240 nan 0.000 0.476 24 G N 0.712 109.501 108.800 -0.018 0.000 3.105 24 G HA2 0.751 4.708 3.960 -0.005 0.000 0.277 24 G HA3 0.751 4.708 3.960 -0.005 0.000 0.277 24 G C -2.043 173.029 174.900 0.286 0.000 1.375 24 G CA -0.639 44.508 45.100 0.078 0.000 0.962 24 G HN 0.553 nan 8.290 nan 0.000 0.541 25 F N 0.385 120.341 119.950 0.009 0.000 2.573 25 F HA 0.487 5.011 4.527 -0.005 0.000 0.316 25 F C -1.451 174.297 175.800 -0.087 0.000 1.148 25 F CA -1.089 56.845 58.000 -0.110 0.000 0.940 25 F CB 2.493 41.368 39.000 -0.208 0.000 1.214 25 F HN 0.396 nan 8.300 nan 0.000 0.448 26 D N 4.320 124.322 120.400 -0.663 0.000 2.317 26 D HA 0.206 4.843 4.640 -0.005 0.000 0.234 26 D C 0.602 176.543 176.300 -0.598 0.000 1.112 26 D CA -0.045 53.691 54.000 -0.440 0.000 0.840 26 D CB 1.321 41.949 40.800 -0.287 0.000 1.078 26 D HN 0.493 nan 8.370 nan 0.000 0.486 27 Q N 2.407 122.039 119.800 -0.280 0.000 2.172 27 Q HA -0.119 4.218 4.340 -0.005 0.000 0.200 27 Q C 1.213 177.093 176.000 -0.200 0.000 0.964 27 Q CA 1.180 56.866 55.803 -0.195 0.000 0.855 27 Q CB -0.229 28.441 28.738 -0.113 0.000 0.918 27 Q HN 0.723 nan 8.270 nan 0.000 0.444 28 H N 0.304 119.296 119.070 -0.130 0.000 2.290 28 H HA -0.092 4.461 4.556 -0.005 0.000 0.298 28 H C 1.977 177.237 175.328 -0.114 0.000 1.087 28 H CA 1.926 57.916 56.048 -0.096 0.000 1.291 28 H CB 0.370 30.085 29.762 -0.079 0.000 1.369 28 H HN 0.106 nan 8.280 nan 0.000 0.492 29 E N -0.006 120.168 120.200 -0.043 0.000 2.400 29 E HA -0.000 4.347 4.350 -0.005 0.000 0.195 29 E C 0.191 176.699 176.600 -0.152 0.000 1.012 29 E CA 0.191 56.538 56.400 -0.088 0.000 0.875 29 E CB 0.268 29.908 29.700 -0.100 0.000 0.859 29 E HN 0.403 nan 8.360 nan 0.000 0.498 30 Q N -0.558 119.070 119.800 -0.287 0.000 2.463 30 Q HA -0.150 4.187 4.340 -0.005 0.000 0.299 30 Q C -0.835 174.923 176.000 -0.402 0.000 1.353 30 Q CA 0.838 56.446 55.803 -0.325 0.000 0.828 30 Q CB -2.084 26.647 28.738 -0.011 0.000 1.157 30 Q HN 0.278 nan 8.270 nan 0.000 0.436 31 K N -0.280 119.689 120.400 -0.718 0.000 2.422 31 K HA 0.663 4.979 4.320 -0.005 0.000 0.251 31 K C -0.232 176.063 176.600 -0.508 0.000 0.933 31 K CA -0.704 55.356 56.287 -0.378 0.000 0.798 31 K CB 1.190 33.596 32.500 -0.157 0.000 1.238 31 K HN 0.203 nan 8.250 nan 0.000 0.428 32 F N 0.784 120.770 119.950 0.060 0.000 2.490 32 F HA 0.366 4.889 4.527 -0.006 0.000 0.336 32 F C 1.550 177.370 175.800 0.034 0.000 1.178 32 F CA 0.685 58.784 58.000 0.165 0.000 1.301 32 F CB 0.939 40.086 39.000 0.245 0.000 1.175 32 F HN 0.389 nan 8.300 nan 0.000 0.593 33 T N 0.368 115.067 114.554 0.240 0.000 2.900 33 T HA 0.495 4.842 4.350 -0.005 0.000 0.295 33 T C 0.102 174.849 174.700 0.078 0.000 1.044 33 T CA -0.086 62.073 62.100 0.099 0.000 0.995 33 T CB 1.182 70.068 68.868 0.030 0.000 1.072 33 T HN 1.025 nan 8.240 nan 0.000 0.473 34 G N 3.286 112.103 108.800 0.029 0.000 2.356 34 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.296 34 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.296 34 G C 0.081 174.958 174.900 -0.039 0.000 1.022 34 G CA 0.369 45.458 45.100 -0.017 0.000 0.961 34 G HN 0.758 nan 8.290 nan 0.000 0.510 35 L N 0.325 121.546 121.223 -0.002 0.000 2.426 35 L HA 0.263 4.600 4.340 -0.005 0.000 0.271 35 L C -1.290 175.468 176.870 -0.186 0.000 1.169 35 L CA -1.810 53.001 54.840 -0.049 0.000 0.836 35 L CB 0.517 42.623 42.059 0.079 0.000 1.112 35 L HN -0.010 nan 8.230 nan 0.000 0.465 36 P HA -0.038 nan 4.420 nan 0.000 0.261 36 P C 0.533 177.650 177.300 -0.305 0.000 1.173 36 P CA -0.017 62.749 63.100 -0.557 0.000 0.760 36 P CB 0.509 31.456 31.700 -1.254 0.000 0.783 37 R N 2.076 122.466 120.500 -0.184 0.000 2.159 37 R HA -0.161 4.176 4.340 -0.005 0.000 0.237 37 R C 2.059 178.350 176.300 -0.015 0.000 1.131 37 R CA 1.499 57.555 56.100 -0.073 0.000 0.982 37 R CB -1.367 28.898 30.300 -0.059 0.000 0.868 37 R HN 0.685 nan 8.270 nan 0.000 0.453 38 Q N -0.912 118.873 119.800 -0.025 0.000 2.297 38 Q HA -0.085 4.252 4.340 -0.005 0.000 0.204 38 Q C 1.288 177.465 176.000 0.295 0.000 0.962 38 Q CA 0.971 56.839 55.803 0.108 0.000 0.879 38 Q CB -0.249 28.563 28.738 0.123 0.000 0.947 38 Q HN 0.591 nan 8.270 nan 0.000 0.462 39 W N 1.930 123.213 121.300 -0.028 0.000 3.290 39 W HA 0.213 4.872 4.660 -0.001 0.000 0.287 39 W C 1.758 178.263 176.519 -0.023 0.000 1.288 39 W CA -0.422 56.900 57.345 -0.038 0.000 1.725 39 W CB -0.107 29.310 29.460 -0.072 0.000 1.103 39 W HN 0.271 nan 8.180 nan 0.000 0.670 40 Q N 0.014 119.931 119.800 0.195 0.000 2.230 40 Q HA -0.105 4.232 4.340 -0.005 0.000 0.202 40 Q C 1.972 178.032 176.000 0.099 0.000 0.963 40 Q CA 1.788 57.667 55.803 0.127 0.000 0.866 40 Q CB -0.436 28.351 28.738 0.080 0.000 0.931 40 Q HN 0.242 nan 8.270 nan 0.000 0.452 41 S N -0.535 115.219 115.700 0.090 0.000 2.558 41 S HA 0.051 4.518 4.470 -0.005 0.000 0.217 41 S C 1.503 176.133 174.600 0.050 0.000 0.975 41 S CA 0.122 58.360 58.200 0.062 0.000 0.912 41 S CB 0.222 63.452 63.200 0.050 0.000 0.776 41 S HN 0.107 nan 8.310 nan 0.000 0.526 42 L N 0.312 121.568 121.223 0.055 0.000 2.515 42 L HA 0.619 4.956 4.340 -0.005 0.000 0.223 42 L C 0.588 177.458 176.870 0.000 0.000 1.079 42 L CA 0.359 55.202 54.840 0.004 0.000 0.857 42 L CB -0.335 41.694 42.059 -0.051 0.000 1.050 42 L HN 0.448 nan 8.230 nan 0.000 0.476 43 I N 0.000 120.599 120.570 0.048 0.000 2.984 43 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 43 I CA 0.000 61.348 61.300 0.080 0.000 1.566 43 I CB 0.000 38.006 38.000 0.011 0.000 1.214 43 I HN 0.000 nan 8.210 nan 0.000 0.494