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 2x9u_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.589 176.600 -0.019 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 V N 4.418 124.318 119.914 -0.024 0.000 2.333 3 V HA 0.620 4.740 4.120 0.000 0.000 0.274 3 V C -0.129 175.941 176.094 -0.040 0.000 1.028 3 V CA -0.473 61.800 62.300 -0.045 0.000 0.851 3 V CB 0.696 32.494 31.823 -0.042 0.000 1.000 3 V HN 0.531 nan 8.190 nan 0.000 0.456 4 R N 3.941 124.411 120.500 -0.050 0.000 2.810 4 R HA 0.873 5.213 4.340 0.000 0.000 0.266 4 R C 0.388 176.660 176.300 -0.046 0.000 1.061 4 R CA -0.287 55.789 56.100 -0.040 0.000 0.943 4 R CB 1.693 31.975 30.300 -0.031 0.000 1.237 4 R HN 0.350 nan 8.270 nan 0.000 0.459 5 A N 0.277 123.075 122.820 -0.035 0.000 1.997 5 A HA 0.101 4.421 4.320 0.000 0.000 0.212 5 A C 0.824 178.389 177.584 -0.032 0.000 1.178 5 A CA 0.871 52.888 52.037 -0.034 0.000 0.698 5 A CB 0.044 19.029 19.000 -0.025 0.000 0.842 5 A HN 0.503 nan 8.150 nan 0.000 0.458 6 S N 0.765 116.447 115.700 -0.029 0.000 2.505 6 S HA 0.512 4.982 4.470 0.000 0.000 0.280 6 S C -0.890 173.692 174.600 -0.030 0.000 1.197 6 S CA -0.421 57.763 58.200 -0.027 0.000 1.138 6 S CB 0.107 63.294 63.200 -0.022 0.000 1.010 6 S HN 0.120 nan 8.310 nan 0.000 0.480 7 V N 6.636 126.530 119.914 -0.034 0.000 2.394 7 V HA 0.544 4.665 4.120 0.000 0.000 0.282 7 V C 0.113 176.190 176.094 -0.028 0.000 1.031 7 V CA -0.377 61.902 62.300 -0.035 0.000 0.881 7 V CB 1.350 33.146 31.823 -0.045 0.000 0.982 7 V HN 0.735 nan 8.190 nan 0.000 0.451 8 K N 3.598 123.978 120.400 -0.033 0.000 2.439 8 K HA 0.652 4.972 4.320 0.000 0.000 0.260 8 K C -0.870 175.703 176.600 -0.045 0.000 1.032 8 K CA -1.233 55.033 56.287 -0.033 0.000 0.882 8 K CB 2.421 34.899 32.500 -0.036 0.000 1.420 8 K HN 0.453 nan 8.250 nan 0.000 0.455 9 R N 0.948 121.422 120.500 -0.043 0.000 2.298 9 R HA 0.253 4.593 4.340 0.000 0.000 0.310 9 R C 0.832 177.071 176.300 -0.103 0.000 1.068 9 R CA -0.031 56.037 56.100 -0.054 0.000 0.957 9 R CB 0.361 30.645 30.300 -0.026 0.000 1.003 9 R HN 0.519 nan 8.270 nan 0.000 0.454 10 I N 1.576 122.028 120.570 -0.197 0.000 2.405 10 I HA -0.081 4.089 4.170 0.000 0.000 0.236 10 I C 1.248 177.242 176.117 -0.205 0.000 1.071 10 I CA 0.510 61.619 61.300 -0.318 0.000 1.398 10 I CB -0.063 37.453 38.000 -0.806 0.000 1.162 10 I HN 0.661 nan 8.210 nan 0.000 0.432 11 C N 0.631 119.836 119.300 -0.158 0.000 2.352 11 C HA 0.247 4.707 4.460 0.000 0.000 0.387 11 C C 1.955 176.964 174.990 0.032 0.000 1.294 11 C CA -0.552 58.485 59.018 0.032 0.000 2.137 11 C CB 1.026 28.895 27.740 0.216 0.000 2.146 11 C HN 0.640 nan 8.230 nan 0.000 0.559 12 D N 0.725 121.151 120.400 0.043 0.000 2.123 12 D HA -0.211 4.429 4.640 0.000 0.000 0.196 12 D C 1.500 177.823 176.300 0.037 0.000 0.992 12 D CA 1.554 55.573 54.000 0.031 0.000 0.833 12 D CB -0.485 40.331 40.800 0.028 0.000 0.954 12 D HN 0.742 nan 8.370 nan 0.000 0.455 13 K N -0.280 120.153 120.400 0.055 0.000 2.439 13 K HA 0.049 4.369 4.320 0.000 0.000 0.197 13 K C 0.588 177.225 176.600 0.061 0.000 1.041 13 K CA -0.149 56.169 56.287 0.053 0.000 0.970 13 K CB 0.013 32.543 32.500 0.051 0.000 0.773 13 K HN 0.145 nan 8.250 nan 0.000 0.479 14 C N 2.512 121.857 119.300 0.075 0.000 2.634 14 C HA 0.086 4.546 4.460 0.000 0.000 0.418 14 C C 0.557 175.572 174.990 0.042 0.000 1.373 14 C CA -0.441 58.619 59.018 0.069 0.000 1.756 14 C CB -0.621 27.143 27.740 0.041 0.000 2.589 14 C HN 0.322 nan 8.230 nan 0.000 0.602 15 K N 2.422 122.849 120.400 0.046 0.000 2.316 15 K HA 0.611 4.931 4.320 0.000 0.000 0.251 15 K C -1.381 175.246 176.600 0.045 0.000 0.934 15 K CA -0.512 55.798 56.287 0.038 0.000 0.802 15 K CB 1.333 33.853 32.500 0.034 0.000 1.171 15 K HN 0.450 nan 8.250 nan 0.000 0.426 16 V N 6.041 125.979 119.914 0.041 0.000 2.304 16 V HA 0.242 4.362 4.120 0.000 0.000 0.262 16 V C 0.224 176.355 176.094 0.061 0.000 1.061 16 V CA -0.705 61.626 62.300 0.052 0.000 0.872 16 V CB 0.341 32.186 31.823 0.037 0.000 1.077 16 V HN 0.676 nan 8.190 nan 0.000 0.480 17 I N 4.535 125.157 120.570 0.085 0.000 2.797 17 I HA 0.519 4.689 4.170 0.000 0.000 0.310 17 I C 0.491 176.688 176.117 0.133 0.000 0.990 17 I CA -0.436 60.913 61.300 0.082 0.000 1.228 17 I CB 1.569 39.600 38.000 0.052 0.000 1.406 17 I HN 0.574 nan 8.210 nan 0.000 0.534 18 R N 4.819 125.390 120.500 0.117 0.000 2.607 18 R HA 0.360 4.700 4.340 0.000 0.000 0.278 18 R C -1.081 175.308 176.300 0.148 0.000 1.637 18 R CA -0.600 55.592 56.100 0.152 0.000 1.325 18 R CB 0.720 31.076 30.300 0.094 0.000 1.211 18 R HN 0.793 nan 8.270 nan 0.000 0.565 19 R N 1.907 122.531 120.500 0.206 0.000 2.637 19 R HA 0.393 4.734 4.340 0.000 0.000 0.291 19 R C -0.777 175.733 176.300 0.350 0.000 0.963 19 R CA -0.736 55.481 56.100 0.194 0.000 0.901 19 R CB 0.844 31.175 30.300 0.053 0.000 1.160 19 R HN 0.570 nan 8.270 nan 0.000 0.457 20 H N 0.929 120.034 119.070 0.058 0.000 2.791 20 H HA -0.161 4.395 4.556 0.000 0.000 0.302 20 H C 1.247 176.627 175.328 0.087 0.000 1.198 20 H CA 1.597 57.686 56.048 0.069 0.000 1.145 20 H CB -1.583 28.224 29.762 0.076 0.000 1.385 20 H HN 1.217 nan 8.280 nan 0.000 0.409 21 G N -1.154 107.734 108.800 0.147 0.000 2.328 21 G HA2 -0.396 3.564 3.960 0.000 0.000 0.256 21 G HA3 -0.396 3.564 3.960 0.000 0.000 0.256 21 G C 0.620 175.587 174.900 0.111 0.000 1.014 21 G CA 0.458 45.619 45.100 0.103 0.000 0.620 21 G HN 0.637 nan 8.290 nan 0.000 0.530 22 R N -0.050 120.557 120.500 0.178 0.000 2.486 22 R HA 0.552 4.892 4.340 0.000 0.000 0.286 22 R C -0.193 176.189 176.300 0.136 0.000 0.999 22 R CA -0.661 55.500 56.100 0.102 0.000 0.993 22 R CB 2.022 32.336 30.300 0.024 0.000 1.084 22 R HN 0.069 nan 8.270 nan 0.000 0.487 23 V N 4.131 124.042 119.914 -0.006 0.000 2.408 23 V HA 0.180 4.300 4.120 0.000 0.000 0.267 23 V C -0.593 175.458 176.094 -0.071 0.000 1.047 23 V CA -0.020 62.297 62.300 0.027 0.000 0.937 23 V CB -0.069 31.750 31.823 -0.006 0.000 0.999 23 V HN 0.550 nan 8.190 nan 0.000 0.472 24 Y N 3.150 123.458 120.300 0.013 0.000 2.631 24 Y HA 0.744 5.294 4.550 0.000 0.000 0.328 24 Y C 0.075 175.981 175.900 0.009 0.000 1.118 24 Y CA -1.037 57.068 58.100 0.009 0.000 1.206 24 Y CB 2.057 40.521 38.460 0.007 0.000 1.337 24 Y HN 0.269 nan 8.280 nan 0.000 0.515 25 V N 2.852 122.887 119.914 0.203 0.000 2.488 25 V HA 0.323 4.443 4.120 0.000 0.000 0.293 25 V C -0.967 175.201 176.094 0.122 0.000 1.027 25 V CA -0.629 61.743 62.300 0.120 0.000 0.862 25 V CB 1.200 33.063 31.823 0.067 0.000 1.008 25 V HN 0.427 nan 8.190 nan 0.000 0.428 26 I N 4.153 124.779 120.570 0.094 0.000 2.488 26 I HA 0.751 4.921 4.170 0.000 0.000 0.299 26 I C 0.074 176.233 176.117 0.070 0.000 0.984 26 I CA 0.121 61.463 61.300 0.069 0.000 1.250 26 I CB 1.611 39.634 38.000 0.039 0.000 1.389 26 I HN 0.799 nan 8.210 nan 0.000 0.488 27 C N 4.275 123.615 119.300 0.067 0.000 3.312 27 C HA 0.259 4.719 4.460 0.000 0.000 0.332 27 C C 1.474 176.488 174.990 0.040 0.000 1.340 27 C CA -0.493 58.570 59.018 0.075 0.000 1.265 27 C CB 1.216 29.044 27.740 0.148 0.000 1.563 27 C HN 1.002 nan 8.230 nan 0.000 0.471 28 E N 1.699 121.915 120.200 0.027 0.000 2.012 28 E HA -0.192 4.158 4.350 0.000 0.000 0.197 28 E C 0.476 177.058 176.600 -0.030 0.000 1.007 28 E CA 1.900 58.299 56.400 -0.002 0.000 0.816 28 E CB -0.110 29.588 29.700 -0.004 0.000 0.762 28 E HN 0.745 nan 8.360 nan 0.000 0.451 29 N N 0.602 119.255 118.700 -0.079 0.000 2.514 29 N HA 0.034 4.774 4.740 0.000 0.000 0.277 29 N C -1.713 173.729 175.510 -0.114 0.000 1.126 29 N CA -1.089 51.880 53.050 -0.136 0.000 0.978 29 N CB 1.270 39.603 38.487 -0.257 0.000 1.106 29 N HN -0.126 nan 8.380 nan 0.000 0.461 30 P HA -0.224 nan 4.420 nan 0.000 0.214 30 P C 0.569 177.866 177.300 -0.004 0.000 1.163 30 P CA 1.583 64.669 63.100 -0.023 0.000 0.883 30 P CB 0.131 31.820 31.700 -0.019 0.000 0.788 31 K N -1.012 119.367 120.400 -0.036 0.000 2.304 31 K HA -0.202 4.118 4.320 0.000 0.000 0.204 31 K C 2.058 178.747 176.600 0.149 0.000 1.044 31 K CA 1.424 57.726 56.287 0.024 0.000 0.932 31 K CB -0.607 31.892 32.500 -0.003 0.000 0.735 31 K HN 0.503 nan 8.250 nan 0.000 0.468 32 H N -0.624 118.453 119.070 0.012 0.000 2.548 32 H HA 0.075 4.631 4.556 0.000 0.000 0.265 32 H C 0.108 175.448 175.328 0.021 0.000 0.969 32 H CA -0.426 55.630 56.048 0.014 0.000 1.155 32 H CB 0.377 30.147 29.762 0.013 0.000 1.394 32 H HN -0.036 nan 8.280 nan 0.000 0.570 33 K N 2.012 122.497 120.400 0.141 0.000 2.489 33 K HA 0.019 4.339 4.320 0.000 0.000 0.278 33 K C -0.304 176.344 176.600 0.081 0.000 1.000 33 K CA 0.655 57.005 56.287 0.105 0.000 1.012 33 K CB 0.499 33.052 32.500 0.087 0.000 0.903 33 K HN 0.263 nan 8.250 nan 0.000 0.485 34 Q N 1.786 121.632 119.800 0.077 0.000 2.377 34 Q HA 0.369 4.709 4.340 0.000 0.000 0.279 34 Q C -1.286 174.683 176.000 -0.051 0.000 1.049 34 Q CA -0.943 54.869 55.803 0.015 0.000 0.825 34 Q CB 2.725 31.460 28.738 -0.004 0.000 1.401 34 Q HN 0.363 nan 8.270 nan 0.000 0.404 35 R N 2.011 122.410 120.500 -0.168 0.000 2.500 35 R HA 0.209 4.549 4.340 0.000 0.000 0.299 35 R C -1.213 174.911 176.300 -0.293 0.000 1.038 35 R CA -0.354 55.475 56.100 -0.453 0.000 0.903 35 R CB 1.683 31.686 30.300 -0.495 0.000 1.177 35 R HN 0.749 nan 8.270 nan 0.000 0.455 36 Q N 2.278 121.912 119.800 -0.277 0.000 2.330 36 Q HA 0.368 4.708 4.340 0.000 0.000 0.279 36 Q C -0.391 175.524 176.000 -0.141 0.000 1.024 36 Q CA 1.108 56.815 55.803 -0.160 0.000 0.900 36 Q CB 0.869 29.534 28.738 -0.122 0.000 1.221 36 Q HN 0.913 nan 8.270 nan 0.000 0.396 37 G N 0.000 108.746 108.800 -0.090 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.059 45.100 -0.067 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925