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 2wdn_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 0.000 176.207 176.094 0.188 0.000 1.182 36 V CA 0.000 62.359 62.300 0.098 0.000 1.235 36 V CB 0.000 31.859 31.823 0.060 0.000 1.184 37 P HA 0.511 nan 4.420 nan 0.000 0.267 37 P C -0.362 176.969 177.300 0.053 0.000 1.200 37 P CA 0.847 64.108 63.100 0.269 0.000 0.772 37 P CB 1.195 33.031 31.700 0.226 0.000 0.855 38 A N 3.189 125.957 122.820 -0.085 0.000 2.606 38 A HA 0.681 5.001 4.320 0.000 0.000 0.293 38 A C -0.740 176.767 177.584 -0.129 0.000 1.082 38 A CA -0.916 51.074 52.037 -0.078 0.000 0.685 38 A CB 1.562 20.538 19.000 -0.040 0.000 1.284 38 A HN 0.527 nan 8.150 nan 0.000 0.408 39 R N -0.264 120.192 120.500 -0.072 0.000 2.787 39 R HA 0.780 5.120 4.340 0.000 0.000 0.271 39 R C -1.593 174.691 176.300 -0.026 0.000 0.993 39 R CA -0.697 55.368 56.100 -0.059 0.000 0.993 39 R CB 1.484 31.768 30.300 -0.027 0.000 1.155 39 R HN 0.415 nan 8.270 nan 0.000 0.486 40 I N 2.508 123.067 120.570 -0.017 0.000 2.439 40 I HA 0.229 4.399 4.170 0.000 0.000 0.283 40 I C -0.774 175.363 176.117 0.033 0.000 1.023 40 I CA -0.457 60.850 61.300 0.013 0.000 1.100 40 I CB 1.600 39.598 38.000 -0.004 0.000 1.238 40 I HN 0.432 nan 8.210 nan 0.000 0.445 41 I N 5.434 126.055 120.570 0.085 0.000 2.322 41 I HA 0.214 4.384 4.170 0.000 0.000 0.292 41 I C 0.581 176.716 176.117 0.030 0.000 1.060 41 I CA -0.075 61.264 61.300 0.065 0.000 1.309 41 I CB 0.222 38.299 38.000 0.128 0.000 1.415 41 I HN 0.556 nan 8.210 nan 0.000 0.492 42 C N 4.128 123.424 119.300 -0.006 0.000 2.590 42 C HA 0.549 5.009 4.460 0.000 0.000 0.354 42 C C 1.950 176.914 174.990 -0.044 0.000 1.622 42 C CA -0.204 58.805 59.018 -0.014 0.000 2.050 42 C CB 0.817 28.550 27.740 -0.012 0.000 1.960 42 C HN 0.953 nan 8.230 nan 0.000 0.550 43 G N -1.027 107.752 108.800 -0.034 0.000 2.833 43 G HA2 0.083 4.043 3.960 0.000 0.000 0.210 43 G HA3 0.083 4.043 3.960 0.000 0.000 0.210 43 G C 0.539 175.417 174.900 -0.037 0.000 1.139 43 G CA 0.735 45.809 45.100 -0.044 0.000 0.771 43 G HN 0.951 nan 8.290 nan 0.000 0.535 44 C N -0.351 118.932 119.300 -0.028 0.000 2.878 44 C HA 0.744 5.204 4.460 0.000 0.000 0.313 44 C C 1.739 176.716 174.990 -0.023 0.000 1.397 44 C CA -0.693 58.311 59.018 -0.023 0.000 1.636 44 C CB -0.726 27.004 27.740 -0.016 0.000 2.075 44 C HN 0.805 nan 8.230 nan 0.000 0.518 45 G N 2.350 111.132 108.800 -0.030 0.000 2.774 45 G HA2 -0.462 3.498 3.960 0.000 0.000 0.342 45 G HA3 -0.462 3.498 3.960 0.000 0.000 0.342 45 G C 0.327 175.214 174.900 -0.022 0.000 1.185 45 G CA 1.016 46.100 45.100 -0.027 0.000 0.956 45 G HN 1.503 nan 8.290 nan 0.000 0.561 46 N N -0.440 118.250 118.700 -0.017 0.000 2.240 46 N HA -0.015 4.725 4.740 0.000 0.000 0.360 46 N C -0.516 174.986 175.510 -0.014 0.000 1.163 46 N CA 0.432 53.474 53.050 -0.014 0.000 0.713 46 N CB -0.077 38.403 38.487 -0.012 0.000 0.996 46 N HN 0.714 nan 8.380 nan 0.000 0.554 47 V N 5.982 125.887 119.914 -0.015 0.000 2.350 47 V HA 0.348 4.468 4.120 0.000 0.000 0.285 47 V C 0.053 176.131 176.094 -0.027 0.000 1.014 47 V CA -0.708 61.582 62.300 -0.017 0.000 0.831 47 V CB 1.101 32.915 31.823 -0.014 0.000 1.000 47 V HN 0.422 nan 8.190 nan 0.000 0.433 48 I N 3.812 124.363 120.570 -0.032 0.000 2.371 48 I HA 0.303 4.473 4.170 0.000 0.000 0.290 48 I C 0.590 176.654 176.117 -0.089 0.000 1.028 48 I CA 0.180 61.450 61.300 -0.050 0.000 1.345 48 I CB 0.837 38.812 38.000 -0.041 0.000 1.407 48 I HN 0.620 nan 8.210 nan 0.000 0.501 49 E N 5.285 125.410 120.200 -0.126 0.000 2.261 49 E HA 0.241 4.591 4.350 0.000 0.000 0.239 49 E C 0.036 176.379 176.600 -0.428 0.000 0.991 49 E CA -0.266 56.001 56.400 -0.221 0.000 0.847 49 E CB 0.449 30.047 29.700 -0.170 0.000 1.223 49 E HN 0.829 nan 8.360 nan 0.000 0.446 50 T N 0.469 114.752 114.554 -0.451 0.000 2.960 50 T HA 0.429 4.779 4.350 0.000 0.000 0.279 50 T C -0.346 173.729 174.700 -1.043 0.000 1.171 50 T CA -0.234 61.501 62.100 -0.607 0.000 0.952 50 T CB 0.411 69.188 68.868 -0.153 0.000 2.127 50 T HN 0.218 nan 8.240 nan 0.000 0.573 51 Y N -1.024 119.279 120.300 0.004 0.000 2.625 51 Y HA 0.675 5.225 4.550 0.000 0.000 0.338 51 Y C 0.705 176.606 175.900 0.001 0.000 1.123 51 Y CA -0.225 57.876 58.100 0.002 0.000 1.046 51 Y CB 1.997 40.458 38.460 0.002 0.000 1.299 51 Y HN 1.136 nan 8.280 nan 0.000 0.464 52 S N -0.895 114.900 115.700 0.158 0.000 6.977 52 S HA 0.350 4.820 4.470 0.000 0.000 0.096 52 S C -0.790 173.844 174.600 0.057 0.000 1.510 52 S CA -0.022 58.229 58.200 0.085 0.000 0.924 52 S CB 0.202 63.433 63.200 0.051 0.000 1.182 52 S HN 1.064 nan 8.310 nan 0.000 0.535 53 T N 1.191 115.764 114.554 0.031 0.000 2.864 53 T HA 0.714 5.064 4.350 0.000 0.000 0.299 53 T C -1.610 173.091 174.700 0.001 0.000 1.166 53 T CA -0.428 61.682 62.100 0.017 0.000 1.007 53 T CB 1.565 70.439 68.868 0.010 0.000 1.219 53 T HN 1.576 nan 8.240 nan 0.000 0.506 54 K N -1.617 118.779 120.400 -0.006 0.000 5.230 54 K HA -0.157 4.163 4.320 0.000 0.000 0.331 54 K C -2.423 174.160 176.600 -0.028 0.000 0.863 54 K CA 0.111 56.384 56.287 -0.023 0.000 1.030 54 K CB -1.777 30.702 32.500 -0.035 0.000 1.845 54 K HN 0.361 nan 8.250 nan 0.000 0.404 55 P HA -0.162 nan 4.420 nan 0.000 0.231 55 P C -0.423 176.857 177.300 -0.033 0.000 1.154 55 P CA 1.007 64.093 63.100 -0.023 0.000 0.762 55 P CB 0.194 31.886 31.700 -0.013 0.000 0.790 56 E N 0.710 120.875 120.200 -0.059 0.000 2.130 56 E HA 0.236 4.586 4.350 0.000 0.000 0.284 56 E C -0.310 176.224 176.600 -0.110 0.000 1.018 56 E CA -0.189 56.146 56.400 -0.108 0.000 0.817 56 E CB 0.722 30.314 29.700 -0.180 0.000 1.078 56 E HN 0.018 nan 8.360 nan 0.000 0.396 57 I N 4.978 125.523 120.570 -0.042 0.000 2.603 57 I HA 0.141 4.311 4.170 0.000 0.000 0.276 57 I C -0.813 175.415 176.117 0.185 0.000 1.133 57 I CA -0.451 60.859 61.300 0.016 0.000 1.070 57 I CB 0.589 38.599 38.000 0.016 0.000 1.215 57 I HN 0.445 nan 8.210 nan 0.000 0.487 58 Y N 4.622 124.916 120.300 -0.011 0.000 2.404 58 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 58 Y C 0.458 176.352 175.900 -0.009 0.000 0.995 58 Y CA -0.863 57.231 58.100 -0.010 0.000 1.201 58 Y CB 1.752 40.208 38.460 -0.008 0.000 1.151 58 Y HN 0.143 nan 8.280 nan 0.000 0.517 59 V N 4.369 124.359 119.914 0.126 0.000 2.409 59 V HA 0.130 4.250 4.120 0.000 0.000 0.291 59 V C -0.406 175.704 176.094 0.026 0.000 1.020 59 V CA -0.971 61.365 62.300 0.061 0.000 0.848 59 V CB 1.595 33.441 31.823 0.039 0.000 0.990 59 V HN 0.666 nan 8.190 nan 0.000 0.430 60 E N 3.739 123.952 120.200 0.023 0.000 1.999 60 E HA 0.433 4.783 4.350 0.000 0.000 0.296 60 E C -0.417 176.184 176.600 0.002 0.000 1.187 60 E CA 0.190 56.593 56.400 0.006 0.000 1.229 60 E CB 0.000 29.706 29.700 0.010 0.000 1.131 60 E HN 0.472 nan 8.360 nan 0.000 0.478 61 V N 0.432 120.344 119.914 -0.004 0.000 3.360 61 V HA -0.250 3.870 4.120 0.000 0.000 0.481 61 V C 0.718 176.812 176.094 0.000 0.000 0.682 61 V CA 0.259 62.556 62.300 -0.004 0.000 2.023 61 V CB -1.700 30.120 31.823 -0.005 0.000 2.472 61 V HN 0.827 nan 8.190 nan 0.000 0.501 62 C N 3.064 122.363 119.300 -0.001 0.000 2.269 62 C HA 0.896 5.356 4.460 0.000 0.000 0.358 62 C C 1.543 176.533 174.990 -0.000 0.000 2.879 62 C CA 0.134 59.153 59.018 0.001 0.000 1.858 62 C CB 1.200 28.940 27.740 -0.000 0.000 2.419 62 C HN 1.856 nan 8.230 nan 0.000 0.366 63 S N 0.553 116.253 115.700 0.000 0.000 3.517 63 S HA 0.355 4.825 4.470 0.000 0.000 0.284 63 S C -0.168 174.431 174.600 -0.001 0.000 1.260 63 S CA -0.073 58.127 58.200 0.000 0.000 0.975 63 S CB -0.790 62.411 63.200 0.001 0.000 1.540 63 S HN 0.894 nan 8.310 nan 0.000 0.506 64 K N 1.165 121.564 120.400 -0.002 0.000 3.223 64 K HA 0.188 4.508 4.320 0.000 0.000 0.136 64 K C -1.576 175.021 176.600 -0.004 0.000 0.971 64 K CA -0.202 56.083 56.287 -0.004 0.000 1.041 64 K CB -0.190 32.307 32.500 -0.005 0.000 0.652 64 K HN 0.654 nan 8.250 nan 0.000 0.370 65 C N 0.488 119.786 119.300 -0.003 0.000 3.166 65 C HA 0.603 5.063 4.460 0.000 0.000 0.277 65 C C -0.194 174.795 174.990 -0.002 0.000 0.984 65 C CA -0.067 58.949 59.018 -0.003 0.000 1.142 65 C CB -0.470 27.267 27.740 -0.004 0.000 1.721 65 C HN 0.713 nan 8.230 nan 0.000 0.628 66 H N 0.000 119.069 119.070 -0.001 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