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 1n34_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.843 174.900 -0.095 0.000 0.946 2 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 3 K N -0.164 120.160 120.400 -0.127 0.000 2.606 3 K HA 0.264 4.584 4.320 0.000 0.000 0.279 3 K C 1.543 177.943 176.600 -0.333 0.000 0.961 3 K CA 1.452 57.634 56.287 -0.176 0.000 1.002 3 K CB 0.273 32.510 32.500 -0.438 0.000 0.871 3 K HN 1.928 nan 8.250 nan 0.000 0.508 4 G N 1.204 109.896 108.800 -0.180 0.000 2.189 4 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 4 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 4 G C 0.817 175.709 174.900 -0.014 0.000 0.975 4 G CA 0.775 45.783 45.100 -0.152 0.000 0.644 4 G HN 0.887 nan 8.290 nan 0.000 0.537 5 D N 0.318 120.706 120.400 -0.019 0.000 2.097 5 D HA -0.060 4.580 4.640 0.000 0.000 0.197 5 D C 1.417 177.709 176.300 -0.014 0.000 0.984 5 D CA 1.642 55.622 54.000 -0.032 0.000 0.826 5 D CB 0.029 40.801 40.800 -0.047 0.000 0.973 5 D HN 0.704 nan 8.370 nan 0.000 0.460 6 R N -1.586 118.927 120.500 0.022 0.000 4.180 6 R HA -0.198 4.142 4.340 0.000 0.000 0.279 6 R C -0.218 176.030 176.300 -0.086 0.000 0.241 6 R CA 0.520 56.624 56.100 0.007 0.000 0.955 6 R CB -1.308 28.996 30.300 0.006 0.000 1.154 6 R HN 0.447 nan 8.270 nan 0.000 0.480 7 R N 0.802 121.217 120.500 -0.141 0.000 1.545 7 R HA -0.210 4.130 4.340 0.000 0.000 0.183 7 R C -1.041 174.937 176.300 -0.537 0.000 0.533 7 R CA 1.662 57.499 56.100 -0.439 0.000 0.364 7 R CB -1.575 28.328 30.300 -0.662 0.000 1.620 7 R HN 0.758 nan 8.270 nan 0.000 0.571 8 T N -2.822 111.620 114.554 -0.188 0.000 3.142 8 T HA 0.168 4.518 4.350 0.000 0.000 0.379 8 T C 0.243 174.967 174.700 0.040 0.000 1.820 8 T CA -0.800 61.266 62.100 -0.055 0.000 1.086 8 T CB 0.959 69.780 68.868 -0.078 0.000 1.723 8 T HN 0.258 nan 8.240 nan 0.000 0.496 9 R N 1.061 121.606 120.500 0.074 0.000 2.136 9 R HA -0.083 4.257 4.340 0.000 0.000 0.242 9 R C 2.305 178.634 176.300 0.047 0.000 1.131 9 R CA 2.198 58.337 56.100 0.065 0.000 0.937 9 R CB -0.410 29.927 30.300 0.062 0.000 0.863 9 R HN 0.698 nan 8.270 nan 0.000 0.435 10 R N -0.779 119.748 120.500 0.044 0.000 2.377 10 R HA -0.022 4.318 4.340 0.000 0.000 0.207 10 R C 1.842 178.197 176.300 0.092 0.000 1.075 10 R CA 0.803 56.938 56.100 0.057 0.000 1.035 10 R CB -0.158 30.165 30.300 0.038 0.000 0.857 10 R HN 0.420 nan 8.270 nan 0.000 0.475 11 G N 0.929 109.774 108.800 0.075 0.000 2.490 11 G HA2 -0.128 3.832 3.960 0.000 0.000 0.211 11 G HA3 -0.128 3.832 3.960 0.000 0.000 0.211 11 G C 1.039 176.002 174.900 0.105 0.000 1.159 11 G CA -0.126 45.043 45.100 0.115 0.000 0.819 11 G HN 0.094 nan 8.290 nan 0.000 0.539 12 K N 0.301 120.721 120.400 0.033 0.000 2.504 12 K HA 0.435 4.755 4.320 0.000 0.000 0.199 12 K C 1.255 177.810 176.600 -0.075 0.000 1.028 12 K CA -0.107 56.151 56.287 -0.048 0.000 1.164 12 K CB 0.109 32.567 32.500 -0.071 0.000 0.877 12 K HN 0.357 nan 8.250 nan 0.000 0.508 13 I N -1.816 118.758 120.570 0.007 0.000 4.056 13 I HA -0.045 4.125 4.170 0.000 0.000 0.232 13 I C 1.891 178.027 176.117 0.033 0.000 1.031 13 I CA -0.002 61.307 61.300 0.014 0.000 1.571 13 I CB -0.386 37.652 38.000 0.063 0.000 1.470 13 I HN 0.253 nan 8.210 nan 0.000 0.463 14 W N 2.750 124.025 121.300 -0.041 0.000 2.289 14 W HA -0.329 4.331 4.660 -0.000 0.000 0.331 14 W C 2.723 179.218 176.519 -0.041 0.000 1.283 14 W CA 2.292 59.616 57.345 -0.035 0.000 1.252 14 W CB -0.468 28.974 29.460 -0.030 0.000 1.153 14 W HN 0.018 nan 8.180 nan 0.000 0.467 15 R N 0.258 120.525 120.500 -0.390 0.000 2.092 15 R HA 0.070 4.410 4.340 0.000 0.000 0.231 15 R C 0.944 176.996 176.300 -0.413 0.000 1.119 15 R CA 1.461 57.116 56.100 -0.740 0.000 0.970 15 R CB -0.878 29.182 30.300 -0.400 0.000 0.864 15 R HN 0.326 nan 8.270 nan 0.000 0.440 16 G N 1.225 109.878 108.800 -0.245 0.000 2.694 16 G HA2 -0.219 3.741 3.960 0.000 0.000 0.247 16 G HA3 -0.219 3.741 3.960 0.000 0.000 0.247 16 G C -0.279 174.458 174.900 -0.272 0.000 0.989 16 G CA 0.363 45.319 45.100 -0.241 0.000 1.252 16 G HN 0.595 nan 8.290 nan 0.000 0.483 17 T N -0.814 113.553 114.554 -0.311 0.000 2.731 17 T HA 0.723 5.073 4.350 0.000 0.000 0.300 17 T C -0.912 173.535 174.700 -0.422 0.000 1.283 17 T CA -1.049 60.872 62.100 -0.299 0.000 1.005 17 T CB 1.730 70.528 68.868 -0.118 0.000 1.420 17 T HN 0.796 nan 8.240 nan 0.000 0.503 18 Y N -0.332 119.975 120.300 0.011 0.000 2.332 18 Y HA 0.650 5.200 4.550 0.000 0.000 0.326 18 Y C 0.744 176.661 175.900 0.028 0.000 0.978 18 Y CA -0.662 57.450 58.100 0.020 0.000 1.205 18 Y CB 2.047 40.512 38.460 0.009 0.000 1.131 18 Y HN 1.174 nan 8.280 nan 0.000 0.462 19 G N 1.995 110.912 108.800 0.195 0.000 3.340 19 G HA2 0.168 4.128 3.960 0.000 0.000 0.176 19 G HA3 0.168 4.128 3.960 0.000 0.000 0.176 19 G C 0.260 175.228 174.900 0.113 0.000 1.103 19 G CA -0.471 44.713 45.100 0.140 0.000 0.779 19 G HN 0.457 nan 8.290 nan 0.000 0.673 20 K N -1.056 119.396 120.400 0.087 0.000 2.017 20 K HA 0.070 4.390 4.320 0.000 0.000 0.207 20 K C 2.204 178.763 176.600 -0.067 0.000 1.035 20 K CA 0.656 56.919 56.287 -0.039 0.000 0.947 20 K CB -0.448 31.955 32.500 -0.161 0.000 0.749 20 K HN 0.356 nan 8.250 nan 0.000 0.443 21 Y N 0.778 121.104 120.300 0.043 0.000 2.348 21 Y HA -0.168 4.382 4.550 0.000 0.000 0.285 21 Y C 0.995 176.926 175.900 0.053 0.000 1.173 21 Y CA 1.128 59.252 58.100 0.041 0.000 1.263 21 Y CB 0.001 38.481 38.460 0.034 0.000 0.974 21 Y HN 0.048 nan 8.280 nan 0.000 0.547 22 R N 0.944 121.553 120.500 0.181 0.000 2.467 22 R HA 0.224 4.564 4.340 0.000 0.000 0.299 22 R C -2.938 173.499 176.300 0.229 0.000 1.120 22 R CA -1.817 54.389 56.100 0.178 0.000 0.940 22 R CB 1.509 31.895 30.300 0.143 0.000 1.161 22 R HN -0.019 nan 8.270 nan 0.000 0.506 23 P HA 0.426 nan 4.420 nan 0.000 0.347 23 P C -0.812 176.525 177.300 0.063 0.000 1.277 23 P CA -0.472 62.682 63.100 0.091 0.000 0.796 23 P CB 1.292 33.009 31.700 0.027 0.000 1.787 24 R N -0.390 120.092 120.500 -0.030 0.000 2.881 24 R HA 0.350 4.690 4.340 0.000 0.000 0.331 24 R C 0.205 176.493 176.300 -0.021 0.000 1.207 24 R CA -0.533 55.531 56.100 -0.060 0.000 1.265 24 R CB -0.574 29.631 30.300 -0.158 0.000 1.351 24 R HN 0.509 nan 8.270 nan 0.000 0.613 25 K N 0.000 120.406 120.400 0.010 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.292 56.287 0.009 0.000 0.838 25 K CB 0.000 32.508 32.500 0.014 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543