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 2wh4_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC 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 0.000 175.372 176.094 -1.203 0.000 1.182 36 V CA 0.000 62.075 62.300 -0.375 0.000 1.235 36 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 37 P HA 0.275 nan 4.420 nan 0.000 0.262 37 P C 0.240 177.263 177.300 -0.462 0.000 1.455 37 P CA 0.935 63.515 63.100 -0.867 0.000 1.217 37 P CB 0.255 31.743 31.700 -0.355 0.000 1.625 38 A N 5.421 127.988 122.820 -0.422 0.000 2.425 38 A HA 0.284 4.604 4.320 0.000 0.000 0.249 38 A C 0.530 178.037 177.584 -0.129 0.000 1.084 38 A CA -0.309 51.610 52.037 -0.198 0.000 0.781 38 A CB 0.195 19.127 19.000 -0.113 0.000 1.019 38 A HN 0.457 nan 8.150 nan 0.000 0.490 39 R N 2.335 122.765 120.500 -0.116 0.000 2.607 39 R HA 0.260 4.600 4.340 0.000 0.000 0.278 39 R C -1.615 174.614 176.300 -0.119 0.000 1.637 39 R CA -0.576 55.462 56.100 -0.104 0.000 1.325 39 R CB 0.851 31.085 30.300 -0.111 0.000 1.211 39 R HN 0.587 nan 8.270 nan 0.000 0.565 40 I N 3.830 124.348 120.570 -0.087 0.000 2.421 40 I HA 0.023 4.193 4.170 0.000 0.000 0.291 40 I C 0.533 176.591 176.117 -0.099 0.000 1.089 40 I CA 0.007 61.255 61.300 -0.088 0.000 1.354 40 I CB 0.413 38.386 38.000 -0.044 0.000 1.413 40 I HN 0.407 nan 8.210 nan 0.000 0.513 41 I N 7.125 127.600 120.570 -0.158 0.000 2.206 41 I HA 0.076 4.246 4.170 0.000 0.000 0.292 41 I C 0.638 176.714 176.117 -0.069 0.000 1.156 41 I CA -0.444 60.771 61.300 -0.142 0.000 1.356 41 I CB -0.754 37.095 38.000 -0.253 0.000 1.494 41 I HN 0.607 nan 8.210 nan 0.000 0.601 42 C N 2.068 121.348 119.300 -0.035 0.000 2.689 42 C HA 0.519 4.979 4.460 0.000 0.000 0.409 42 C C 1.414 176.408 174.990 0.007 0.000 1.293 42 C CA -0.652 58.363 59.018 -0.004 0.000 2.136 42 C CB 0.168 27.905 27.740 -0.003 0.000 2.719 42 C HN 0.848 nan 8.230 nan 0.000 0.644 43 G N 1.379 110.192 108.800 0.023 0.000 3.458 43 G HA2 0.406 4.366 3.960 0.000 0.000 0.256 43 G HA3 0.406 4.366 3.960 0.000 0.000 0.256 43 G C 0.545 175.455 174.900 0.016 0.000 0.938 43 G CA 0.286 45.402 45.100 0.026 0.000 1.890 43 G HN 1.880 nan 8.290 nan 0.000 0.639 44 C N -1.382 117.924 119.300 0.010 0.000 3.930 44 C HA 0.580 5.040 4.460 0.000 0.000 0.315 44 C C 1.026 176.018 174.990 0.004 0.000 2.485 44 C CA -0.187 58.835 59.018 0.007 0.000 1.515 44 C CB -0.451 27.293 27.740 0.006 0.000 3.047 44 C HN 1.654 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 -0.066 3.894 3.960 0.000 0.000 0.269 45 G HA3 -0.066 3.894 3.960 0.000 0.000 0.269 45 G C -0.733 174.164 174.900 -0.005 0.000 1.141 45 G CA 0.448 45.547 45.100 -0.001 0.000 1.081 45 G HN 1.238 nan 8.290 nan 0.000 0.527 46 N N -1.505 117.189 118.700 -0.010 0.000 3.043 46 N HA 0.554 5.294 4.740 0.000 0.000 0.243 46 N C -1.441 174.055 175.510 -0.023 0.000 1.347 46 N CA -0.657 52.385 53.050 -0.013 0.000 0.896 46 N CB 2.020 40.502 38.487 -0.009 0.000 1.501 46 N HN 0.365 nan 8.380 nan 0.000 0.504 47 V N 2.787 122.686 119.914 -0.025 0.000 2.637 47 V HA 0.343 4.463 4.120 0.000 0.000 0.274 47 V C -0.669 175.408 176.094 -0.028 0.000 1.004 47 V CA -0.496 61.782 62.300 -0.037 0.000 0.894 47 V CB 0.742 32.539 31.823 -0.044 0.000 1.046 47 V HN 0.497 nan 8.190 nan 0.000 0.467 48 I N 2.530 123.085 120.570 -0.025 0.000 2.581 48 I HA 0.332 4.502 4.170 0.000 0.000 0.288 48 I C 0.914 177.024 176.117 -0.012 0.000 1.047 48 I CA 0.120 61.413 61.300 -0.012 0.000 1.374 48 I CB 0.766 38.764 38.000 -0.004 0.000 1.423 48 I HN 0.572 nan 8.210 nan 0.000 0.549 49 E N 3.037 123.240 120.200 0.006 0.000 2.434 49 E HA 0.170 4.520 4.350 0.000 0.000 0.243 49 E C 0.026 176.666 176.600 0.067 0.000 1.250 49 E CA -0.078 56.333 56.400 0.017 0.000 1.568 49 E CB -0.113 29.604 29.700 0.027 0.000 1.435 49 E HN 0.764 nan 8.360 nan 0.000 0.432 50 T N 0.068 114.657 114.554 0.058 0.000 5.193 50 T HA 0.112 4.462 4.350 0.000 0.000 0.380 50 T C -0.347 174.490 174.700 0.228 0.000 1.047 50 T CA 0.368 62.541 62.100 0.121 0.000 0.901 50 T CB 0.048 68.960 68.868 0.074 0.000 1.613 50 T HN 0.203 nan 8.240 nan 0.000 0.435 51 Y N -0.934 119.359 120.300 -0.010 0.000 2.480 51 Y HA 0.482 5.032 4.550 -0.000 0.000 0.329 51 Y C -0.053 175.843 175.900 -0.007 0.000 1.127 51 Y CA -0.485 57.610 58.100 -0.008 0.000 1.037 51 Y CB 2.247 40.704 38.460 -0.006 0.000 1.320 51 Y HN 0.627 nan 8.280 nan 0.000 0.446 52 S N -0.286 115.426 115.700 0.020 0.000 3.725 52 S HA 0.390 4.860 4.470 0.000 0.000 0.307 52 S C -1.138 173.460 174.600 -0.003 0.000 1.149 52 S CA -0.487 57.729 58.200 0.027 0.000 1.207 52 S CB 1.357 64.560 63.200 0.005 0.000 1.611 52 S HN 0.569 nan 8.310 nan 0.000 0.592 53 T N 0.539 115.088 114.554 -0.008 0.000 2.812 53 T HA 0.756 5.106 4.350 0.000 0.000 0.282 53 T C -1.678 173.010 174.700 -0.020 0.000 0.990 53 T CA -0.612 61.482 62.100 -0.010 0.000 0.960 53 T CB 0.898 69.769 68.868 0.006 0.000 0.948 53 T HN 0.566 nan 8.240 nan 0.000 0.438 54 K N 2.351 122.733 120.400 -0.030 0.000 5.379 54 K HA -0.079 4.241 4.320 0.000 0.000 0.486 54 K C -2.445 174.125 176.600 -0.049 0.000 1.185 54 K CA 0.284 56.556 56.287 -0.026 0.000 1.355 54 K CB -1.626 30.874 32.500 0.000 0.000 1.722 54 K HN 0.438 nan 8.250 nan 0.000 0.399 55 P HA -0.211 nan 4.420 nan 0.000 0.221 55 P C -0.303 176.934 177.300 -0.105 0.000 1.141 55 P CA 1.187 64.219 63.100 -0.113 0.000 0.794 55 P CB 0.257 31.881 31.700 -0.126 0.000 0.764 56 E N 0.416 120.570 120.200 -0.077 0.000 2.042 56 E HA 0.198 4.548 4.350 0.000 0.000 0.260 56 E C -0.211 176.343 176.600 -0.077 0.000 0.975 56 E CA -0.212 56.121 56.400 -0.111 0.000 0.799 56 E CB 0.444 30.127 29.700 -0.028 0.000 1.131 56 E HN 0.150 nan 8.360 nan 0.000 0.423 57 I N 3.596 124.082 120.570 -0.141 0.000 2.390 57 I HA 0.182 4.352 4.170 0.000 0.000 0.283 57 I C -0.415 175.647 176.117 -0.092 0.000 1.016 57 I CA -0.980 60.293 61.300 -0.045 0.000 1.151 57 I CB 0.073 38.054 38.000 -0.031 0.000 1.293 57 I HN 0.252 nan 8.210 nan 0.000 0.458 58 Y N 5.662 125.957 120.300 -0.010 0.000 2.486 58 Y HA 0.433 4.983 4.550 0.000 0.000 0.348 58 Y C 0.651 176.548 175.900 -0.005 0.000 1.000 58 Y CA -0.045 58.050 58.100 -0.007 0.000 1.253 58 Y CB 0.769 39.225 38.460 -0.007 0.000 1.140 58 Y HN 0.290 nan 8.280 nan 0.000 0.526 59 V N 2.104 122.075 119.914 0.095 0.000 3.087 59 V HA 0.618 4.738 4.120 0.000 0.000 0.311 59 V C -0.327 175.797 176.094 0.049 0.000 1.333 59 V CA -0.932 61.405 62.300 0.062 0.000 1.054 59 V CB 2.326 34.167 31.823 0.029 0.000 1.123 59 V HN 0.642 nan 8.190 nan 0.000 0.473 60 E N -1.189 119.030 120.200 0.032 0.000 2.221 60 E HA 0.231 4.581 4.350 0.000 0.000 0.242 60 E C -0.592 176.018 176.600 0.016 0.000 1.218 60 E CA -0.547 55.868 56.400 0.025 0.000 0.912 60 E CB 0.914 30.632 29.700 0.030 0.000 1.771 60 E HN 0.711 nan 8.360 nan 0.000 0.490 61 V N 1.176 121.098 119.914 0.014 0.000 5.741 61 V HA -0.282 3.838 4.120 0.000 0.000 0.117 61 V C 1.379 177.478 176.094 0.009 0.000 0.744 61 V CA 1.279 63.585 62.300 0.010 0.000 0.488 61 V CB -2.880 28.949 31.823 0.010 0.000 0.209 61 V HN 0.766 nan 8.190 nan 0.000 0.334 62 C N 1.920 121.224 119.300 0.007 0.000 1.426 62 C HA 0.617 5.077 4.460 0.000 0.000 0.156 62 C C 2.063 177.055 174.990 0.005 0.000 2.993 62 C CA 0.223 59.244 59.018 0.005 0.000 1.872 62 C CB 0.401 28.143 27.740 0.003 0.000 2.433 62 C HN 0.945 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 0.223 4.693 4.470 0.000 0.000 0.242 63 S C 0.415 175.017 174.600 0.003 0.000 0.972 63 S CA -0.054 58.148 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 1.387 121.789 120.400 0.002 0.000 2.498 64 K HA 0.377 4.697 4.320 0.000 0.000 0.207 64 K C -0.389 176.212 176.600 0.002 0.000 1.033 64 K CA 0.019 56.307 56.287 0.002 0.000 1.138 64 K CB -0.506 31.994 32.500 0.001 0.000 0.860 64 K HN 0.737 nan 8.250 nan 0.000 0.490 65 C N 0.000 119.302 119.300 0.003 0.000 2.653 65 C HA 0.000 4.460 4.460 0.000 0.000 0.325 65 C CA 0.000 59.020 59.018 0.003 0.000 1.963 65 C CB 0.000 27.742 27.740 0.004 0.000 2.134 65 C HN 0.000 nan 8.230 nan 0.000 0.568