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 2wdl_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 0.000 176.208 176.094 0.189 0.000 1.182 36 V CA 0.000 62.358 62.300 0.097 0.000 1.235 36 V CB 0.000 31.859 31.823 0.060 0.000 1.184 37 P HA 0.509 nan 4.420 nan 0.000 0.266 37 P C -0.355 176.979 177.300 0.056 0.000 1.195 37 P CA 0.856 64.124 63.100 0.280 0.000 0.768 37 P CB 1.195 33.036 31.700 0.235 0.000 0.838 38 A N 3.224 125.993 122.820 -0.084 0.000 2.609 38 A HA 0.691 5.011 4.320 0.000 0.000 0.291 38 A C -0.747 176.760 177.584 -0.129 0.000 1.096 38 A CA -0.916 51.075 52.037 -0.076 0.000 0.684 38 A CB 1.568 20.545 19.000 -0.039 0.000 1.282 38 A HN 0.527 nan 8.150 nan 0.000 0.412 39 R N -0.340 120.117 120.500 -0.071 0.000 2.832 39 R HA 0.780 5.120 4.340 0.000 0.000 0.271 39 R C -1.612 174.672 176.300 -0.026 0.000 0.996 39 R CA -0.695 55.370 56.100 -0.059 0.000 0.977 39 R CB 1.493 31.777 30.300 -0.027 0.000 1.168 39 R HN 0.413 nan 8.270 nan 0.000 0.482 40 I N 2.479 123.039 120.570 -0.017 0.000 2.439 40 I HA 0.232 4.402 4.170 0.000 0.000 0.283 40 I C -0.778 175.358 176.117 0.033 0.000 1.023 40 I CA -0.456 60.852 61.300 0.013 0.000 1.100 40 I CB 1.605 39.602 38.000 -0.004 0.000 1.238 40 I HN 0.430 nan 8.210 nan 0.000 0.445 41 I N 5.422 126.043 120.570 0.085 0.000 2.322 41 I HA 0.220 4.390 4.170 0.000 0.000 0.292 41 I C 0.573 176.708 176.117 0.029 0.000 1.060 41 I CA -0.084 61.255 61.300 0.064 0.000 1.309 41 I CB 0.256 38.332 38.000 0.127 0.000 1.415 41 I HN 0.556 nan 8.210 nan 0.000 0.492 42 C N 4.118 123.414 119.300 -0.007 0.000 2.590 42 C HA 0.555 5.015 4.460 0.000 0.000 0.354 42 C C 1.943 176.906 174.990 -0.045 0.000 1.622 42 C CA -0.210 58.799 59.018 -0.015 0.000 2.050 42 C CB 0.829 28.561 27.740 -0.013 0.000 1.960 42 C HN 0.955 nan 8.230 nan 0.000 0.550 43 G N -1.019 107.760 108.800 -0.035 0.000 2.833 43 G HA2 0.081 4.041 3.960 0.000 0.000 0.210 43 G HA3 0.081 4.041 3.960 0.000 0.000 0.210 43 G C 0.543 175.420 174.900 -0.038 0.000 1.139 43 G CA 0.727 45.800 45.100 -0.045 0.000 0.771 43 G HN 0.949 nan 8.290 nan 0.000 0.535 44 C N -0.328 118.955 119.300 -0.028 0.000 2.878 44 C HA 0.744 5.204 4.460 0.000 0.000 0.313 44 C C 1.742 176.718 174.990 -0.023 0.000 1.397 44 C CA -0.711 58.292 59.018 -0.023 0.000 1.636 44 C CB -0.749 26.981 27.740 -0.016 0.000 2.075 44 C HN 0.801 nan 8.230 nan 0.000 0.518 45 G N 2.317 111.099 108.800 -0.030 0.000 2.774 45 G HA2 -0.461 3.499 3.960 0.000 0.000 0.342 45 G HA3 -0.461 3.499 3.960 0.000 0.000 0.342 45 G C 0.322 175.209 174.900 -0.022 0.000 1.185 45 G CA 1.007 46.090 45.100 -0.027 0.000 0.956 45 G HN 1.497 nan 8.290 nan 0.000 0.561 46 N N -0.441 118.249 118.700 -0.017 0.000 2.240 46 N HA -0.015 4.725 4.740 0.000 0.000 0.360 46 N C -0.505 174.997 175.510 -0.014 0.000 1.163 46 N CA 0.424 53.465 53.050 -0.014 0.000 0.713 46 N CB -0.081 38.398 38.487 -0.012 0.000 0.996 46 N HN 0.717 nan 8.380 nan 0.000 0.554 47 V N 5.992 125.896 119.914 -0.016 0.000 2.350 47 V HA 0.347 4.467 4.120 0.000 0.000 0.285 47 V C 0.064 176.141 176.094 -0.027 0.000 1.014 47 V CA -0.704 61.585 62.300 -0.017 0.000 0.831 47 V CB 1.087 32.902 31.823 -0.014 0.000 1.000 47 V HN 0.421 nan 8.190 nan 0.000 0.433 48 I N 3.830 124.380 120.570 -0.033 0.000 2.371 48 I HA 0.303 4.473 4.170 0.000 0.000 0.290 48 I C 0.590 176.653 176.117 -0.090 0.000 1.028 48 I CA 0.185 61.455 61.300 -0.051 0.000 1.345 48 I CB 0.839 38.814 38.000 -0.042 0.000 1.407 48 I HN 0.618 nan 8.210 nan 0.000 0.501 49 E N 5.294 125.417 120.200 -0.127 0.000 2.261 49 E HA 0.238 4.588 4.350 0.000 0.000 0.239 49 E C 0.051 176.390 176.600 -0.435 0.000 0.991 49 E CA -0.264 56.002 56.400 -0.224 0.000 0.847 49 E CB 0.450 30.048 29.700 -0.171 0.000 1.223 49 E HN 0.829 nan 8.360 nan 0.000 0.446 50 T N 0.457 114.736 114.554 -0.459 0.000 2.960 50 T HA 0.427 4.777 4.350 0.000 0.000 0.279 50 T C -0.342 173.720 174.700 -1.065 0.000 1.171 50 T CA -0.226 61.504 62.100 -0.617 0.000 0.952 50 T CB 0.409 69.184 68.868 -0.154 0.000 2.127 50 T HN 0.218 nan 8.240 nan 0.000 0.573 51 Y N -1.036 119.266 120.300 0.004 0.000 2.625 51 Y HA 0.671 5.221 4.550 0.000 0.000 0.338 51 Y C 0.697 176.598 175.900 0.001 0.000 1.123 51 Y CA -0.230 57.872 58.100 0.003 0.000 1.046 51 Y CB 1.993 40.454 38.460 0.002 0.000 1.299 51 Y HN 1.132 nan 8.280 nan 0.000 0.464 52 S N -0.912 114.883 115.700 0.159 0.000 6.977 52 S HA 0.352 4.822 4.470 0.000 0.000 0.096 52 S C -0.788 173.846 174.600 0.057 0.000 1.510 52 S CA -0.018 58.233 58.200 0.086 0.000 0.924 52 S CB 0.227 63.458 63.200 0.051 0.000 1.182 52 S HN 1.041 nan 8.310 nan 0.000 0.535 53 T N 1.286 115.859 114.554 0.032 0.000 2.843 53 T HA 0.712 5.062 4.350 0.000 0.000 0.302 53 T C -1.629 173.072 174.700 0.002 0.000 1.232 53 T CA -0.438 61.673 62.100 0.017 0.000 1.009 53 T CB 1.570 70.445 68.868 0.010 0.000 1.254 53 T HN 1.561 nan 8.240 nan 0.000 0.504 54 K N -1.625 118.772 120.400 -0.006 0.000 5.230 54 K HA -0.158 4.162 4.320 0.000 0.000 0.331 54 K C -2.426 174.157 176.600 -0.027 0.000 0.863 54 K CA 0.110 56.383 56.287 -0.022 0.000 1.030 54 K CB -1.776 30.703 32.500 -0.034 0.000 1.845 54 K HN 0.357 nan 8.250 nan 0.000 0.404 55 P HA -0.160 nan 4.420 nan 0.000 0.231 55 P C -0.428 176.853 177.300 -0.032 0.000 1.154 55 P CA 0.999 64.086 63.100 -0.022 0.000 0.762 55 P CB 0.193 31.886 31.700 -0.013 0.000 0.790 56 E N 0.717 120.882 120.200 -0.059 0.000 2.130 56 E HA 0.237 4.587 4.350 0.000 0.000 0.284 56 E C -0.317 176.218 176.600 -0.108 0.000 1.018 56 E CA -0.199 56.137 56.400 -0.107 0.000 0.817 56 E CB 0.728 30.320 29.700 -0.180 0.000 1.078 56 E HN 0.017 nan 8.360 nan 0.000 0.396 57 I N 4.981 125.527 120.570 -0.040 0.000 2.576 57 I HA 0.143 4.313 4.170 0.000 0.000 0.279 57 I C -0.805 175.425 176.117 0.188 0.000 1.114 57 I CA -0.454 60.857 61.300 0.019 0.000 1.076 57 I CB 0.586 38.596 38.000 0.017 0.000 1.212 57 I HN 0.444 nan 8.210 nan 0.000 0.472 58 Y N 4.620 124.914 120.300 -0.011 0.000 2.404 58 Y HA 0.399 4.949 4.550 0.000 0.000 0.344 58 Y C 0.449 176.343 175.900 -0.009 0.000 0.995 58 Y CA -0.861 57.233 58.100 -0.010 0.000 1.201 58 Y CB 1.773 40.228 38.460 -0.008 0.000 1.151 58 Y HN 0.143 nan 8.280 nan 0.000 0.517 59 V N 4.364 124.354 119.914 0.125 0.000 2.409 59 V HA 0.130 4.250 4.120 0.000 0.000 0.291 59 V C -0.415 175.694 176.094 0.025 0.000 1.020 59 V CA -0.975 61.361 62.300 0.061 0.000 0.848 59 V CB 1.604 33.450 31.823 0.039 0.000 0.990 59 V HN 0.668 nan 8.190 nan 0.000 0.430 60 E N 3.725 123.938 120.200 0.023 0.000 1.999 60 E HA 0.430 4.780 4.350 0.000 0.000 0.296 60 E C -0.416 176.185 176.600 0.001 0.000 1.187 60 E CA 0.193 56.596 56.400 0.005 0.000 1.229 60 E CB -0.009 29.697 29.700 0.010 0.000 1.131 60 E HN 0.473 nan 8.360 nan 0.000 0.478 61 V N 0.416 120.327 119.914 -0.004 0.000 3.360 61 V HA -0.251 3.869 4.120 0.000 0.000 0.481 61 V C 0.728 176.823 176.094 0.000 0.000 0.682 61 V CA 0.259 62.556 62.300 -0.005 0.000 2.023 61 V CB -1.708 30.112 31.823 -0.005 0.000 2.472 61 V HN 0.825 nan 8.190 nan 0.000 0.501 62 C N 3.111 122.410 119.300 -0.001 0.000 2.123 62 C HA 0.893 5.353 4.460 0.000 0.000 0.304 62 C C 1.542 176.532 174.990 -0.000 0.000 2.981 62 C CA 0.156 59.175 59.018 0.001 0.000 1.895 62 C CB 1.192 28.931 27.740 -0.000 0.000 2.561 62 C HN 1.852 nan 8.230 nan 0.000 0.336 63 S N 0.575 116.275 115.700 -0.000 0.000 3.530 63 S HA 0.368 4.838 4.470 0.000 0.000 0.279 63 S C -0.184 174.415 174.600 -0.002 0.000 1.280 63 S CA -0.090 58.110 58.200 0.000 0.000 0.946 63 S CB -0.769 62.431 63.200 0.001 0.000 1.501 63 S HN 0.890 nan 8.310 nan 0.000 0.498 64 K N 1.190 121.589 120.400 -0.002 0.000 3.223 64 K HA 0.187 4.507 4.320 0.000 0.000 0.136 64 K C -1.595 175.003 176.600 -0.004 0.000 0.971 64 K CA -0.200 56.085 56.287 -0.004 0.000 1.041 64 K CB -0.199 32.298 32.500 -0.005 0.000 0.652 64 K HN 0.659 nan 8.250 nan 0.000 0.370 65 C N 0.477 119.775 119.300 -0.003 0.000 3.166 65 C HA 0.604 5.064 4.460 0.000 0.000 0.277 65 C C -0.195 174.794 174.990 -0.002 0.000 0.984 65 C CA -0.073 58.943 59.018 -0.003 0.000 1.142 65 C CB -0.469 27.268 27.740 -0.004 0.000 1.721 65 C HN 0.717 nan 8.230 nan 0.000 0.628 66 H N 0.000 119.069 119.070 -0.002 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