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 2v46_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 0.000 174.756 174.900 -0.240 0.000 0.946 2 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 3 K N -0.325 119.855 120.400 -0.367 0.000 2.144 3 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 3 K C 2.348 178.405 176.600 -0.905 0.000 1.047 3 K CA 1.964 57.837 56.287 -0.692 0.000 0.927 3 K CB -0.259 31.628 32.500 -1.022 0.000 0.716 3 K HN 0.467 nan 8.250 nan 0.000 0.454 4 G N 1.144 109.543 108.800 -0.668 0.000 2.430 4 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 4 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 4 G C 0.470 175.254 174.900 -0.194 0.000 1.146 4 G CA -0.100 44.712 45.100 -0.480 0.000 0.793 4 G HN 0.236 nan 8.290 nan 0.000 0.537 5 D N -0.210 120.095 120.400 -0.159 0.000 2.341 5 D HA 0.060 4.700 4.640 -0.000 0.000 0.235 5 D C 1.273 177.551 176.300 -0.037 0.000 1.265 5 D CA 0.189 54.142 54.000 -0.079 0.000 0.888 5 D CB 0.665 41.425 40.800 -0.067 0.000 1.192 5 D HN 0.152 nan 8.370 nan 0.000 0.462 6 R N 0.481 120.961 120.500 -0.034 0.000 2.257 6 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 6 R C 1.845 178.105 176.300 -0.066 0.000 0.921 6 R CA -0.029 56.053 56.100 -0.030 0.000 1.069 6 R CB 0.548 30.823 30.300 -0.043 0.000 1.115 6 R HN 0.265 nan 8.270 nan 0.000 0.571 7 R N 1.146 121.592 120.500 -0.089 0.000 2.317 7 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 7 R C 0.499 176.880 176.300 0.135 0.000 0.914 7 R CA 0.478 56.511 56.100 -0.112 0.000 1.060 7 R CB 0.384 30.564 30.300 -0.199 0.000 1.015 7 R HN 0.166 nan 8.270 nan 0.000 0.498 8 T N -2.306 112.288 114.554 0.067 0.000 2.881 8 T HA 0.257 4.607 4.350 -0.000 0.000 0.278 8 T C 1.041 175.776 174.700 0.058 0.000 0.982 8 T CA -0.927 61.214 62.100 0.070 0.000 0.989 8 T CB 2.199 71.075 68.868 0.013 0.000 1.058 8 T HN -0.107 nan 8.240 nan 0.000 0.529 9 R N 0.821 121.345 120.500 0.039 0.000 2.127 9 R HA 0.052 4.392 4.340 -0.000 0.000 0.219 9 R C 2.599 178.906 176.300 0.013 0.000 1.133 9 R CA 1.694 57.807 56.100 0.021 0.000 0.890 9 R CB -1.100 29.207 30.300 0.012 0.000 0.804 9 R HN 0.806 nan 8.270 nan 0.000 0.443 10 R N -0.739 119.767 120.500 0.010 0.000 2.119 10 R HA -0.088 4.252 4.340 -0.000 0.000 0.246 10 R C 1.415 177.746 176.300 0.052 0.000 1.146 10 R CA 1.502 57.617 56.100 0.025 0.000 0.962 10 R CB -0.913 29.385 30.300 -0.003 0.000 0.863 10 R HN 0.472 nan 8.270 nan 0.000 0.442 11 G N 0.092 108.894 108.800 0.004 0.000 3.197 11 G HA2 0.081 4.041 3.960 -0.000 0.000 0.257 11 G HA3 0.081 4.041 3.960 -0.000 0.000 0.257 11 G C 0.412 175.352 174.900 0.066 0.000 0.835 11 G CA -0.041 45.066 45.100 0.011 0.000 2.001 11 G HN 0.145 nan 8.290 nan 0.000 0.625 12 K N -0.184 120.271 120.400 0.090 0.000 2.644 12 K HA 0.153 4.473 4.320 -0.000 0.000 0.156 12 K C 1.702 178.281 176.600 -0.035 0.000 1.957 12 K CA -0.043 56.256 56.287 0.020 0.000 1.331 12 K CB -0.450 32.034 32.500 -0.026 0.000 2.145 12 K HN 0.214 nan 8.250 nan 0.000 0.574 13 I N -0.378 120.187 120.570 -0.009 0.000 2.339 13 I HA -0.045 4.125 4.170 -0.000 0.000 0.245 13 I C 1.905 178.054 176.117 0.052 0.000 1.096 13 I CA 0.982 62.257 61.300 -0.042 0.000 1.408 13 I CB -0.262 37.733 38.000 -0.009 0.000 1.092 13 I HN 0.238 nan 8.210 nan 0.000 0.423 14 W N 2.634 123.900 121.300 -0.058 0.000 2.335 14 W HA -0.277 4.383 4.660 0.000 0.000 0.311 14 W C 2.787 179.286 176.519 -0.032 0.000 1.213 14 W CA 1.871 59.195 57.345 -0.035 0.000 1.274 14 W CB -0.113 29.329 29.460 -0.029 0.000 1.148 14 W HN -0.080 nan 8.180 nan 0.000 0.498 15 R N 0.217 120.881 120.500 0.273 0.000 2.070 15 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 15 R C 1.600 177.868 176.300 -0.054 0.000 1.138 15 R CA 2.494 58.659 56.100 0.108 0.000 0.936 15 R CB -0.930 29.474 30.300 0.174 0.000 0.839 15 R HN 0.297 nan 8.270 nan 0.000 0.429 16 G N -0.677 108.105 108.800 -0.030 0.000 2.181 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.152 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.152 16 G C -0.094 174.826 174.900 0.034 0.000 1.026 16 G CA 0.190 45.274 45.100 -0.028 0.000 0.699 16 G HN 0.715 nan 8.290 nan 0.000 0.497 17 T N -2.528 112.024 114.554 -0.003 0.000 2.907 17 T HA 0.844 5.194 4.350 -0.000 0.000 0.290 17 T C -0.450 174.254 174.700 0.007 0.000 1.066 17 T CA -0.931 61.222 62.100 0.089 0.000 1.012 17 T CB 2.768 71.673 68.868 0.062 0.000 1.184 17 T HN 0.425 nan 8.240 nan 0.000 0.522 18 Y N -0.807 119.513 120.300 0.034 0.000 2.773 18 Y HA 0.876 5.426 4.550 -0.000 0.000 0.323 18 Y C 0.934 176.865 175.900 0.052 0.000 1.183 18 Y CA 0.043 58.170 58.100 0.046 0.000 1.144 18 Y CB 2.062 40.544 38.460 0.038 0.000 1.340 18 Y HN 1.343 nan 8.280 nan 0.000 0.531 19 G N -0.101 108.859 108.800 0.265 0.000 2.352 19 G HA2 0.032 3.992 3.960 -0.000 0.000 0.283 19 G HA3 0.032 3.992 3.960 -0.000 0.000 0.283 19 G C -0.108 174.917 174.900 0.207 0.000 1.308 19 G CA -0.331 44.883 45.100 0.190 0.000 0.892 19 G HN 0.597 nan 8.290 nan 0.000 0.504 20 K N -0.980 119.558 120.400 0.231 0.000 2.034 20 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 20 K C 1.963 178.689 176.600 0.210 0.000 1.051 20 K CA 2.628 59.051 56.287 0.227 0.000 0.931 20 K CB -0.401 32.291 32.500 0.320 0.000 0.715 20 K HN 0.443 nan 8.250 nan 0.000 0.446 21 Y N -0.048 120.271 120.300 0.031 0.000 2.574 21 Y HA 0.019 4.569 4.550 -0.000 0.000 0.294 21 Y C 0.740 176.649 175.900 0.016 0.000 1.142 21 Y CA 0.684 58.795 58.100 0.019 0.000 1.314 21 Y CB 0.063 38.529 38.460 0.010 0.000 0.991 21 Y HN 0.075 nan 8.280 nan 0.000 0.555 22 R N 0.503 121.113 120.500 0.183 0.000 2.539 22 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 22 R C -3.405 173.018 176.300 0.205 0.000 1.138 22 R CA -1.724 54.447 56.100 0.117 0.000 0.936 22 R CB 1.520 31.817 30.300 -0.004 0.000 1.182 22 R HN -0.144 nan 8.270 nan 0.000 0.459 23 P HA 0.460 nan 4.420 nan 0.000 0.285 23 P C -1.464 175.966 177.300 0.216 0.000 1.269 23 P CA -0.949 62.253 63.100 0.170 0.000 0.844 23 P CB 1.143 32.897 31.700 0.089 0.000 1.094 24 R N 1.267 121.851 120.500 0.140 0.000 2.564 24 R HA 0.484 4.824 4.340 -0.000 0.000 0.282 24 R C -0.666 175.655 176.300 0.036 0.000 1.573 24 R CA -0.788 55.365 56.100 0.089 0.000 1.588 24 R CB 0.156 30.421 30.300 -0.058 0.000 1.154 24 R HN 0.353 nan 8.270 nan 0.000 0.606 25 K N 0.086 120.514 120.400 0.046 0.000 2.217 25 K HA -0.102 4.218 4.320 -0.000 0.000 0.777 25 K C -1.081 175.531 176.600 0.020 0.000 2.546 25 K CA 1.115 57.418 56.287 0.026 0.000 1.648 25 K CB -0.125 32.384 32.500 0.014 0.000 2.776 25 K HN 0.736 nan 8.250 nan 0.000 0.158 26 K N 0.000 120.408 120.400 0.014 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000