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 1nwd_4_B DATA FIRST_RESID 1 DATA SEQUENCE GSHKKTDSEV QLEMITAWKK FVEEKKKK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.036 115.745 115.700 0.015 0.000 3.686 2 S HA -0.272 4.212 4.470 0.023 0.000 0.247 2 S C -0.939 173.696 174.600 0.059 0.000 1.674 2 S CA 1.725 59.947 58.200 0.038 0.000 3.746 2 S CB -0.193 63.041 63.200 0.056 0.000 0.692 2 S HN 0.361 8.672 8.310 0.002 0.000 0.466 3 H N 2.105 121.177 119.070 0.003 0.000 3.123 3 H HA 0.189 4.747 4.556 0.003 0.000 0.346 3 H C -1.848 173.481 175.328 0.003 0.000 1.138 3 H CA -0.457 55.592 56.048 0.003 0.000 1.273 3 H CB 2.818 32.583 29.762 0.004 0.000 1.926 3 H HN -0.121 8.189 8.280 0.119 0.041 0.524 4 K N 2.371 122.913 120.400 0.237 0.000 2.180 4 K HA 0.144 4.520 4.320 0.094 0.000 0.251 4 K C -1.044 175.650 176.600 0.157 0.000 1.014 4 K CA -0.183 56.195 56.287 0.151 0.000 0.913 4 K CB 0.831 33.383 32.500 0.085 0.000 1.008 4 K HN 0.149 8.493 8.250 0.157 0.000 0.490 5 K N -0.225 120.220 120.400 0.076 0.000 2.587 5 K HA 0.177 4.520 4.320 0.038 0.000 0.256 5 K C -2.309 174.306 176.600 0.025 0.000 0.974 5 K CA -0.652 55.659 56.287 0.040 0.000 0.855 5 K CB 2.376 34.888 32.500 0.020 0.000 1.292 5 K HN 0.707 8.993 8.250 0.060 0.000 0.444 6 T N -0.861 113.704 114.554 0.018 0.000 2.838 6 T HA 0.264 4.619 4.350 0.009 0.000 0.292 6 T C 0.076 174.778 174.700 0.004 0.000 1.113 6 T CA -2.376 59.730 62.100 0.011 0.000 1.008 6 T CB 3.343 72.219 68.868 0.014 0.000 1.259 6 T HN -0.250 8.001 8.240 0.018 0.000 0.520 7 D N 1.336 121.736 120.400 -0.000 0.000 2.182 7 D HA -0.265 4.369 4.640 -0.009 0.000 0.201 7 D C 2.258 178.555 176.300 -0.006 0.000 0.986 7 D CA 3.534 57.530 54.000 -0.006 0.000 0.847 7 D CB -0.185 40.610 40.800 -0.008 0.000 0.942 7 D HN 0.510 8.881 8.370 0.001 0.000 0.467 8 S N -0.446 115.253 115.700 -0.001 0.000 2.356 8 S HA -0.259 4.211 4.470 -0.001 0.000 0.223 8 S C 1.459 176.061 174.600 0.004 0.000 1.032 8 S CA 3.262 61.463 58.200 0.002 0.000 1.005 8 S CB -0.144 63.060 63.200 0.007 0.000 0.867 8 S HN -0.025 8.266 8.310 0.002 0.020 0.449 9 E N 1.830 122.034 120.200 0.007 0.000 2.077 9 E HA -0.289 4.067 4.350 0.009 0.000 0.193 9 E C 2.121 178.719 176.600 -0.003 0.000 0.989 9 E CA 2.526 58.929 56.400 0.006 0.000 0.800 9 E CB -0.679 29.027 29.700 0.010 0.000 0.746 9 E HN -0.778 7.587 8.360 0.009 0.000 0.452 10 V N 0.314 120.224 119.914 -0.007 0.000 2.255 10 V HA -0.494 3.618 4.120 -0.013 0.000 0.247 10 V C 2.103 178.189 176.094 -0.013 0.000 1.051 10 V CA 4.558 66.851 62.300 -0.012 0.000 1.018 10 V CB -0.595 31.219 31.823 -0.015 0.000 0.641 10 V HN 0.135 8.322 8.190 -0.005 0.000 0.445 11 Q N -0.626 119.164 119.800 -0.015 0.000 2.224 11 Q HA -0.253 4.065 4.340 -0.036 0.000 0.203 11 Q C 2.844 178.841 176.000 -0.005 0.000 0.970 11 Q CA 3.148 58.938 55.803 -0.022 0.000 0.865 11 Q CB -0.110 28.613 28.738 -0.026 0.000 0.922 11 Q HN -0.397 7.865 8.270 -0.013 0.000 0.445 12 L N -0.370 120.857 121.223 0.006 0.000 2.027 12 L HA -0.421 3.936 4.340 0.028 0.000 0.206 12 L C 2.269 179.155 176.870 0.027 0.000 1.074 12 L CA 3.514 58.366 54.840 0.020 0.000 0.745 12 L CB -0.327 41.743 42.059 0.018 0.000 0.898 12 L HN 0.029 8.157 8.230 0.003 0.105 0.433 13 E N -1.578 118.631 120.200 0.016 0.000 2.085 13 E HA -0.416 3.948 4.350 0.023 0.000 0.194 13 E C 2.627 179.249 176.600 0.038 0.000 0.994 13 E CA 2.962 59.373 56.400 0.019 0.000 0.801 13 E CB -0.342 29.359 29.700 0.002 0.000 0.743 13 E HN -0.080 8.284 8.360 0.006 0.000 0.453 14 M N -0.678 118.936 119.600 0.023 0.000 2.065 14 M HA -0.388 4.114 4.480 0.036 0.000 0.259 14 M C 2.458 178.813 176.300 0.092 0.000 1.071 14 M CA 4.187 59.500 55.300 0.023 0.000 1.109 14 M CB 0.064 32.633 32.600 -0.050 0.000 1.313 14 M HN -0.044 8.249 8.290 0.005 0.000 0.408 15 I N -0.955 119.668 120.570 0.088 0.000 2.361 15 I HA -0.466 3.880 4.170 0.294 0.000 0.251 15 I C 1.886 178.140 176.117 0.227 0.000 1.133 15 I CA 3.213 64.630 61.300 0.195 0.000 1.413 15 I CB -0.150 37.933 38.000 0.138 0.000 1.073 15 I HN -0.171 8.063 8.210 0.040 0.000 0.424 16 T N 1.357 115.994 114.554 0.138 0.000 2.643 16 T HA -0.382 4.022 4.350 0.091 0.000 0.264 16 T C 1.959 176.733 174.700 0.123 0.000 1.045 16 T CA 4.727 66.890 62.100 0.104 0.000 1.155 16 T CB -0.242 68.664 68.868 0.063 0.000 0.863 16 T HN -0.206 8.080 8.240 0.103 0.015 0.420 17 A N 0.469 123.371 122.820 0.138 0.000 2.067 17 A HA -0.134 4.253 4.320 0.111 0.000 0.219 17 A C 1.765 179.505 177.584 0.259 0.000 1.158 17 A CA 2.323 54.451 52.037 0.152 0.000 0.661 17 A CB -0.951 18.121 19.000 0.120 0.000 0.801 17 A HN -0.395 7.827 8.150 0.120 0.000 0.452 18 W N -0.993 120.364 121.300 0.095 0.000 2.363 18 W HA -0.351 4.483 4.660 0.289 0.000 0.296 18 W C 1.071 177.644 176.519 0.090 0.000 1.212 18 W CA 3.360 60.812 57.345 0.178 0.000 1.260 18 W CB -0.092 29.458 29.460 0.149 0.000 1.131 18 W HN 0.233 8.618 8.180 0.394 0.032 0.530 19 K N -1.609 118.823 120.400 0.055 0.000 2.057 19 K HA -0.449 3.676 4.320 -0.324 0.000 0.207 19 K C 2.161 178.675 176.600 -0.144 0.000 1.049 19 K CA 3.281 59.483 56.287 -0.142 0.000 0.931 19 K CB -0.384 32.082 32.500 -0.057 0.000 0.714 19 K HN -0.626 7.623 8.250 0.178 0.109 0.440 20 K N -2.140 118.255 120.400 -0.010 0.000 2.147 20 K HA -0.296 4.009 4.320 -0.024 0.000 0.205 20 K C 2.377 179.001 176.600 0.040 0.000 1.049 20 K CA 2.521 58.816 56.287 0.013 0.000 0.936 20 K CB -0.705 31.830 32.500 0.059 0.000 0.722 20 K HN -0.745 7.432 8.250 0.058 0.108 0.446 21 F N 0.192 120.135 119.950 -0.012 0.000 2.069 21 F HA -0.335 4.191 4.527 -0.003 0.000 0.298 21 F C 1.004 176.761 175.800 -0.071 0.000 1.113 21 F CA 2.704 60.689 58.000 -0.026 0.000 1.214 21 F CB -0.855 38.147 39.000 0.003 0.000 0.978 21 F HN -0.658 7.771 8.300 0.216 0.000 0.474 22 V N 0.206 119.582 119.914 -0.896 0.000 2.343 22 V HA -0.600 2.936 4.120 -0.973 0.000 0.247 22 V C 2.299 178.192 176.094 -0.336 0.000 1.051 22 V CA 4.273 66.072 62.300 -0.835 0.000 1.036 22 V CB -0.516 30.791 31.823 -0.860 0.000 0.654 22 V HN -0.804 6.820 8.190 -0.943 0.000 0.451 23 E N -0.079 119.988 120.200 -0.222 0.000 2.038 23 E HA -0.295 3.984 4.350 -0.118 0.000 0.195 23 E C 2.240 178.804 176.600 -0.061 0.000 1.000 23 E CA 2.418 58.748 56.400 -0.116 0.000 0.803 23 E CB -0.546 29.106 29.700 -0.080 0.000 0.750 23 E HN -0.410 7.808 8.360 -0.237 0.000 0.448 24 E N -0.555 119.632 120.200 -0.021 0.000 2.049 24 E HA -0.305 4.052 4.350 0.011 0.000 0.198 24 E C 1.864 178.481 176.600 0.029 0.000 1.007 24 E CA 2.308 58.720 56.400 0.021 0.000 0.809 24 E CB -0.164 29.573 29.700 0.062 0.000 0.749 24 E HN -0.150 8.198 8.360 -0.021 0.000 0.450 25 K N -1.985 118.447 120.400 0.053 0.000 1.985 25 K HA -0.194 4.167 4.320 0.069 0.000 0.210 25 K C 1.545 178.150 176.600 0.009 0.000 1.047 25 K CA 2.196 58.521 56.287 0.063 0.000 0.932 25 K CB 0.685 33.275 32.500 0.150 0.000 0.716 25 K HN -0.239 8.053 8.250 0.071 0.000 0.439 26 K N -0.403 119.974 120.400 -0.038 0.000 2.499 26 K HA 0.093 4.394 4.320 -0.031 0.000 0.215 26 K C -2.031 174.532 176.600 -0.063 0.000 1.041 26 K CA -0.735 55.520 56.287 -0.053 0.000 1.031 26 K CB 0.159 32.610 32.500 -0.081 0.000 1.479 26 K HN -0.247 7.857 8.250 -0.072 0.103 0.518 27 K N 3.829 124.205 120.400 -0.040 0.000 2.762 27 K HA 0.108 4.403 4.320 -0.043 0.000 0.272 27 K C -2.414 174.172 176.600 -0.024 0.000 1.093 27 K CA 0.066 56.331 56.287 -0.038 0.000 1.048 27 K CB 1.232 33.707 32.500 -0.041 0.000 1.304 27 K HN 0.141 8.374 8.250 -0.027 0.000 0.511 28 K N 0.000 120.387 120.400 -0.022 0.000 2.780 28 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 28 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 28 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 28 K HN 0.000 8.234 8.250 -0.026 0.000 0.543