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 2wh2_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC H 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 175.373 176.094 -1.202 0.000 1.182 36 V CA 0.000 62.075 62.300 -0.374 0.000 1.235 36 V CB 0.000 31.712 31.823 -0.185 0.000 1.184 37 P HA 0.276 nan 4.420 nan 0.000 0.262 37 P C 0.240 177.262 177.300 -0.463 0.000 1.455 37 P CA 0.934 63.514 63.100 -0.867 0.000 1.217 37 P CB 0.263 31.748 31.700 -0.358 0.000 1.625 38 A N 5.431 127.998 122.820 -0.421 0.000 2.425 38 A HA 0.286 4.606 4.320 -0.000 0.000 0.249 38 A C 0.525 178.031 177.584 -0.129 0.000 1.084 38 A CA -0.308 51.611 52.037 -0.197 0.000 0.781 38 A CB 0.196 19.128 19.000 -0.113 0.000 1.019 38 A HN 0.458 nan 8.150 nan 0.000 0.490 39 R N 2.327 122.757 120.500 -0.116 0.000 2.607 39 R HA 0.262 4.602 4.340 -0.000 0.000 0.278 39 R C -1.623 174.606 176.300 -0.119 0.000 1.637 39 R CA -0.575 55.462 56.100 -0.104 0.000 1.325 39 R CB 0.876 31.109 30.300 -0.111 0.000 1.211 39 R HN 0.587 nan 8.270 nan 0.000 0.565 40 I N 3.884 124.402 120.570 -0.088 0.000 2.421 40 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 40 I C 0.532 176.590 176.117 -0.098 0.000 1.089 40 I CA -0.005 61.243 61.300 -0.088 0.000 1.354 40 I CB 0.422 38.395 38.000 -0.044 0.000 1.413 40 I HN 0.411 nan 8.210 nan 0.000 0.513 41 I N 7.097 127.573 120.570 -0.157 0.000 2.206 41 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 41 I C 0.650 176.726 176.117 -0.069 0.000 1.156 41 I CA -0.440 60.776 61.300 -0.141 0.000 1.356 41 I CB -0.768 37.082 38.000 -0.251 0.000 1.494 41 I HN 0.607 nan 8.210 nan 0.000 0.601 42 C N 2.035 121.314 119.300 -0.035 0.000 2.703 42 C HA 0.509 4.969 4.460 -0.000 0.000 0.411 42 C C 1.418 176.412 174.990 0.007 0.000 1.290 42 C CA -0.652 58.364 59.018 -0.004 0.000 2.054 42 C CB 0.144 27.882 27.740 -0.003 0.000 2.732 42 C HN 0.846 nan 8.230 nan 0.000 0.650 43 G N 1.369 110.182 108.800 0.023 0.000 3.458 43 G HA2 0.407 4.367 3.960 -0.000 0.000 0.256 43 G HA3 0.407 4.367 3.960 -0.000 0.000 0.256 43 G C 0.544 175.453 174.900 0.016 0.000 0.938 43 G CA 0.285 45.401 45.100 0.026 0.000 1.890 43 G HN 1.882 nan 8.290 nan 0.000 0.639 44 C N -1.390 117.916 119.300 0.010 0.000 3.930 44 C HA 0.580 5.040 4.460 -0.000 0.000 0.315 44 C C 1.024 176.016 174.990 0.004 0.000 2.485 44 C CA -0.187 58.836 59.018 0.007 0.000 1.515 44 C CB -0.450 27.294 27.740 0.006 0.000 3.047 44 C HN 1.655 nan 8.230 nan 0.000 0.451 45 G N 1.902 110.703 108.800 0.002 0.000 2.638 45 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.269 45 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.269 45 G C -0.734 174.163 174.900 -0.005 0.000 1.141 45 G CA 0.448 45.547 45.100 -0.001 0.000 1.081 45 G HN 1.242 nan 8.290 nan 0.000 0.527 46 N N -1.506 117.188 118.700 -0.010 0.000 3.043 46 N HA 0.550 5.290 4.740 -0.000 0.000 0.243 46 N C -1.448 174.048 175.510 -0.023 0.000 1.347 46 N CA -0.653 52.390 53.050 -0.013 0.000 0.896 46 N CB 2.012 40.494 38.487 -0.009 0.000 1.501 46 N HN 0.369 nan 8.380 nan 0.000 0.504 47 V N 2.784 122.683 119.914 -0.025 0.000 2.637 47 V HA 0.342 4.462 4.120 -0.000 0.000 0.274 47 V C -0.673 175.405 176.094 -0.028 0.000 1.004 47 V CA -0.496 61.782 62.300 -0.037 0.000 0.894 47 V CB 0.743 32.539 31.823 -0.044 0.000 1.046 47 V HN 0.496 nan 8.190 nan 0.000 0.467 48 I N 2.522 123.078 120.570 -0.025 0.000 2.581 48 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 48 I C 0.913 177.022 176.117 -0.013 0.000 1.047 48 I CA 0.110 61.403 61.300 -0.012 0.000 1.374 48 I CB 0.765 38.763 38.000 -0.004 0.000 1.423 48 I HN 0.572 nan 8.210 nan 0.000 0.549 49 E N 3.000 123.203 120.200 0.005 0.000 2.434 49 E HA 0.172 4.522 4.350 -0.000 0.000 0.243 49 E C 0.019 176.658 176.600 0.065 0.000 1.250 49 E CA -0.078 56.332 56.400 0.016 0.000 1.568 49 E CB -0.112 29.603 29.700 0.026 0.000 1.435 49 E HN 0.764 nan 8.360 nan 0.000 0.432 50 T N 0.072 114.660 114.554 0.057 0.000 5.193 50 T HA 0.115 4.465 4.350 -0.000 0.000 0.380 50 T C -0.352 174.483 174.700 0.225 0.000 1.047 50 T CA 0.365 62.537 62.100 0.120 0.000 0.901 50 T CB 0.052 68.964 68.868 0.074 0.000 1.613 50 T HN 0.202 nan 8.240 nan 0.000 0.435 51 Y N -0.942 119.352 120.300 -0.010 0.000 2.480 51 Y HA 0.483 5.033 4.550 -0.000 0.000 0.329 51 Y C -0.049 175.848 175.900 -0.007 0.000 1.127 51 Y CA -0.482 57.613 58.100 -0.009 0.000 1.037 51 Y CB 2.251 40.707 38.460 -0.006 0.000 1.320 51 Y HN 0.630 nan 8.280 nan 0.000 0.446 52 S N -0.293 115.421 115.700 0.024 0.000 3.725 52 S HA 0.388 4.858 4.470 -0.000 0.000 0.307 52 S C -1.145 173.453 174.600 -0.002 0.000 1.149 52 S CA -0.486 57.731 58.200 0.028 0.000 1.207 52 S CB 1.356 64.559 63.200 0.006 0.000 1.611 52 S HN 0.570 nan 8.310 nan 0.000 0.592 53 T N 0.534 115.083 114.554 -0.007 0.000 2.812 53 T HA 0.757 5.107 4.350 -0.000 0.000 0.282 53 T C -1.684 173.004 174.700 -0.020 0.000 0.990 53 T CA -0.613 61.481 62.100 -0.010 0.000 0.960 53 T CB 0.905 69.777 68.868 0.006 0.000 0.948 53 T HN 0.568 nan 8.240 nan 0.000 0.438 54 K N 2.355 122.738 120.400 -0.029 0.000 5.379 54 K HA -0.079 4.241 4.320 -0.000 0.000 0.486 54 K C -2.445 174.126 176.600 -0.049 0.000 1.185 54 K CA 0.284 56.555 56.287 -0.025 0.000 1.355 54 K CB -1.624 30.877 32.500 0.000 0.000 1.722 54 K HN 0.438 nan 8.250 nan 0.000 0.399 55 P HA -0.210 nan 4.420 nan 0.000 0.221 55 P C -0.300 176.937 177.300 -0.106 0.000 1.141 55 P CA 1.186 64.218 63.100 -0.113 0.000 0.794 55 P CB 0.257 31.881 31.700 -0.127 0.000 0.764 56 E N 0.416 120.569 120.200 -0.077 0.000 2.042 56 E HA 0.198 4.548 4.350 -0.000 0.000 0.260 56 E C -0.209 176.343 176.600 -0.080 0.000 0.975 56 E CA -0.206 56.126 56.400 -0.114 0.000 0.799 56 E CB 0.428 30.110 29.700 -0.030 0.000 1.131 56 E HN 0.152 nan 8.360 nan 0.000 0.423 57 I N 3.588 124.072 120.570 -0.144 0.000 2.390 57 I HA 0.179 4.349 4.170 -0.000 0.000 0.283 57 I C -0.419 175.641 176.117 -0.095 0.000 1.016 57 I CA -0.980 60.291 61.300 -0.048 0.000 1.151 57 I CB 0.072 38.053 38.000 -0.032 0.000 1.293 57 I HN 0.252 nan 8.210 nan 0.000 0.458 58 Y N 5.660 125.955 120.300 -0.010 0.000 2.486 58 Y HA 0.419 4.969 4.550 0.000 0.000 0.348 58 Y C 0.656 176.553 175.900 -0.005 0.000 1.000 58 Y CA -0.028 58.067 58.100 -0.007 0.000 1.253 58 Y CB 0.717 39.173 38.460 -0.007 0.000 1.140 58 Y HN 0.288 nan 8.280 nan 0.000 0.526 59 V N 2.126 122.096 119.914 0.093 0.000 3.087 59 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 59 V C -0.309 175.814 176.094 0.049 0.000 1.333 59 V CA -0.933 61.404 62.300 0.061 0.000 1.054 59 V CB 2.325 34.165 31.823 0.029 0.000 1.123 59 V HN 0.637 nan 8.190 nan 0.000 0.473 60 E N -1.193 119.026 120.200 0.032 0.000 2.221 60 E HA 0.230 4.580 4.350 -0.000 0.000 0.242 60 E C -0.605 176.005 176.600 0.016 0.000 1.218 60 E CA -0.554 55.861 56.400 0.025 0.000 0.912 60 E CB 0.937 30.655 29.700 0.030 0.000 1.771 60 E HN 0.710 nan 8.360 nan 0.000 0.490 61 V N 1.151 121.074 119.914 0.014 0.000 5.741 61 V HA -0.282 3.838 4.120 -0.000 0.000 0.117 61 V C 1.377 177.476 176.094 0.009 0.000 0.744 61 V CA 1.282 63.588 62.300 0.010 0.000 0.488 61 V CB -2.883 28.947 31.823 0.010 0.000 0.209 61 V HN 0.768 nan 8.190 nan 0.000 0.334 62 C N 1.936 121.240 119.300 0.007 0.000 1.426 62 C HA 0.619 5.079 4.460 -0.000 0.000 0.156 62 C C 2.066 177.059 174.990 0.004 0.000 2.993 62 C CA 0.222 59.243 59.018 0.005 0.000 1.872 62 C CB 0.413 28.154 27.740 0.003 0.000 2.433 62 C HN 0.947 nan 8.230 nan 0.000 0.258 63 S N -0.775 114.927 115.700 0.004 0.000 2.618 63 S HA 0.219 4.689 4.470 -0.000 0.000 0.242 63 S C 0.428 175.030 174.600 0.003 0.000 0.972 63 S CA -0.047 58.155 58.200 0.003 0.000 1.004 63 S CB -0.661 62.541 63.200 0.003 0.000 0.778 63 S HN 0.697 nan 8.310 nan 0.000 0.459 64 K N 0.817 121.218 120.400 0.002 0.000 2.493 64 K HA 0.375 4.695 4.320 -0.000 0.000 0.207 64 K C 0.483 177.085 176.600 0.002 0.000 1.033 64 K CA 0.462 56.750 56.287 0.002 0.000 1.161 64 K CB -0.598 31.902 32.500 0.001 0.000 0.873 64 K HN 0.689 nan 8.250 nan 0.000 0.491 65 C N -6.731 112.570 119.300 0.003 0.000 4.665 65 C HA 0.386 4.846 4.460 -0.000 0.000 0.295 65 C C 0.622 175.614 174.990 0.003 0.000 1.239 65 C CA -0.092 58.928 59.018 0.003 0.000 2.020 65 C CB -0.334 27.409 27.740 0.004 0.000 1.797 65 C HN 0.411 nan 8.230 nan 0.000 0.407 66 H N 0.000 119.072 119.070 0.004 0.000 2.539 66 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 66 H CA 0.000 nan 56.048 nan 0.000 1.023 66 H CB 0.000 nan 29.762 nan 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496