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 1wn8_8_A DATA FIRST_RESID 1 DATA SEQUENCE GVKSSETTLT MFLKEMQLKG LP 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 V N 0.604 120.520 119.914 0.004 0.000 3.442 2 V HA 0.234 4.354 4.120 0.000 0.000 0.205 2 V C 0.183 176.278 176.094 0.001 0.000 1.320 2 V CA 0.443 62.743 62.300 0.001 0.000 1.306 2 V CB 1.432 33.255 31.823 -0.000 0.000 1.267 2 V HN 0.264 8.457 8.190 0.005 0.000 0.538 3 K N -0.443 119.958 120.400 0.003 0.000 2.098 3 K HA 0.135 4.455 4.320 0.000 0.000 0.203 3 K C 0.240 176.846 176.600 0.010 0.000 1.051 3 K CA 2.148 58.437 56.287 0.004 0.000 0.957 3 K CB -0.153 32.349 32.500 0.004 0.000 0.738 3 K HN 0.182 8.434 8.250 0.003 0.000 0.447 4 S N -1.198 114.509 115.700 0.012 0.000 2.859 4 S HA 0.106 4.589 4.470 0.021 0.000 0.245 4 S C -0.646 173.966 174.600 0.020 0.000 1.008 4 S CA 0.232 58.441 58.200 0.017 0.000 1.089 4 S CB -0.962 62.246 63.200 0.014 0.000 0.798 4 S HN 0.099 8.414 8.310 0.009 0.000 0.477 5 S N -2.610 113.101 115.700 0.019 0.000 2.762 5 S HA 0.104 4.592 4.470 0.030 0.000 0.217 5 S C -1.132 173.478 174.600 0.016 0.000 0.752 5 S CA 0.207 58.420 58.200 0.021 0.000 1.029 5 S CB 1.027 64.237 63.200 0.016 0.000 1.502 5 S HN -0.735 7.461 8.310 0.015 0.123 0.510 6 E N -0.018 120.189 120.200 0.012 0.000 2.384 6 E HA 0.033 4.379 4.350 -0.006 0.000 0.274 6 E C 0.068 176.655 176.600 -0.021 0.000 1.095 6 E CA 1.691 58.088 56.400 -0.006 0.000 1.979 6 E CB 0.032 29.726 29.700 -0.011 0.000 2.946 6 E HN -0.568 7.801 8.360 0.017 0.000 1.059 7 T N 4.545 119.090 114.554 -0.014 0.000 2.699 7 T HA -0.385 3.944 4.350 -0.034 0.000 0.268 7 T C 1.793 176.486 174.700 -0.012 0.000 1.036 7 T CA 4.949 67.038 62.100 -0.019 0.000 1.147 7 T CB 0.010 68.873 68.868 -0.008 0.000 0.862 7 T HN -0.444 7.791 8.240 -0.007 0.000 0.446 8 T N 0.772 115.336 114.554 0.017 0.000 2.788 8 T HA -0.323 4.057 4.350 0.050 0.000 0.268 8 T C 1.708 176.464 174.700 0.092 0.000 1.044 8 T CA 3.912 66.045 62.100 0.055 0.000 1.139 8 T CB -0.337 68.573 68.868 0.070 0.000 0.867 8 T HN -0.383 7.858 8.240 0.018 0.010 0.454 9 L N 0.334 121.585 121.223 0.046 0.000 2.072 9 L HA -0.067 4.474 4.340 0.336 0.000 0.205 9 L C 2.219 178.796 176.870 -0.489 0.000 1.079 9 L CA 2.296 57.100 54.840 -0.061 0.000 0.752 9 L CB -1.607 40.445 42.059 -0.013 0.000 0.906 9 L HN -0.443 7.684 8.230 0.026 0.118 0.436 10 T N 1.683 116.078 114.554 -0.266 0.000 2.803 10 T HA -0.441 3.710 4.350 -0.332 0.000 0.269 10 T C 2.178 176.751 174.700 -0.212 0.000 1.052 10 T CA 4.398 66.346 62.100 -0.254 0.000 1.136 10 T CB -0.645 68.144 68.868 -0.132 0.000 0.864 10 T HN 0.419 8.570 8.240 -0.148 0.000 0.467 11 M N 2.041 121.570 119.600 -0.118 0.000 2.132 11 M HA -0.283 4.175 4.480 -0.036 0.000 0.263 11 M C 1.336 177.646 176.300 0.017 0.000 1.065 11 M CA 4.002 59.283 55.300 -0.031 0.000 1.122 11 M CB -0.035 32.578 32.600 0.022 0.000 1.365 11 M HN -0.068 8.043 8.290 -0.091 0.124 0.411 12 F N -0.772 119.178 119.950 -0.000 0.000 2.206 12 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 12 F C 0.813 176.613 175.800 -0.000 0.000 1.090 12 F CA 1.694 59.694 58.000 -0.000 0.000 1.323 12 F CB -1.306 37.694 39.000 -0.000 0.000 1.028 12 F HN -0.634 7.602 8.300 0.040 0.087 0.492 13 L N 0.938 121.834 121.223 -0.545 0.000 1.994 13 L HA -0.566 3.639 4.340 -0.227 0.000 0.208 13 L C 1.898 178.708 176.870 -0.101 0.000 1.071 13 L CA 3.458 58.069 54.840 -0.382 0.000 0.745 13 L CB -0.573 41.179 42.059 -0.511 0.000 0.892 13 L HN 0.343 7.956 8.230 -0.880 0.089 0.431 14 K N -1.946 118.396 120.400 -0.096 0.000 2.147 14 K HA -0.370 3.927 4.320 -0.039 0.000 0.205 14 K C 2.385 178.988 176.600 0.005 0.000 1.049 14 K CA 2.855 59.119 56.287 -0.038 0.000 0.936 14 K CB -1.009 31.468 32.500 -0.038 0.000 0.722 14 K HN 0.072 8.236 8.250 -0.143 0.000 0.446 15 E N 0.335 120.556 120.200 0.034 0.000 2.047 15 E HA -0.209 4.163 4.350 0.038 0.000 0.191 15 E C 2.336 178.976 176.600 0.067 0.000 0.987 15 E CA 2.509 58.943 56.400 0.057 0.000 0.799 15 E CB -0.424 29.327 29.700 0.085 0.000 0.752 15 E HN -0.560 7.721 8.360 0.033 0.099 0.449 16 M N -0.893 118.770 119.600 0.106 0.000 2.132 16 M HA -0.203 4.325 4.480 0.081 0.000 0.263 16 M C 2.748 179.085 176.300 0.061 0.000 1.065 16 M CA 2.279 57.640 55.300 0.101 0.000 1.122 16 M CB -0.892 31.811 32.600 0.172 0.000 1.365 16 M HN 0.161 8.538 8.290 0.146 0.000 0.411 17 Q N -1.115 118.712 119.800 0.045 0.000 2.084 17 Q HA -0.268 4.088 4.340 0.027 0.000 0.202 17 Q C 2.789 178.799 176.000 0.018 0.000 0.978 17 Q CA 2.876 58.693 55.803 0.023 0.000 0.844 17 Q CB -0.337 28.402 28.738 0.003 0.000 0.898 17 Q HN 0.352 8.543 8.270 0.045 0.106 0.426 18 L N -3.164 118.069 121.223 0.017 0.000 2.265 18 L HA -0.277 4.069 4.340 0.009 0.000 0.215 18 L C 0.613 177.493 176.870 0.016 0.000 1.117 18 L CA 1.981 56.829 54.840 0.013 0.000 0.782 18 L CB -0.546 41.520 42.059 0.013 0.000 0.914 18 L HN -0.348 7.894 8.230 0.020 0.000 0.441 19 K N -4.567 115.846 120.400 0.022 0.000 2.186 19 K HA -0.059 4.271 4.320 0.016 0.000 0.202 19 K C 1.446 178.056 176.600 0.017 0.000 1.052 19 K CA 0.520 56.819 56.287 0.020 0.000 0.965 19 K CB 0.081 32.596 32.500 0.025 0.000 0.746 19 K HN -0.507 7.593 8.250 0.028 0.167 0.457 20 G N -2.152 106.659 108.800 0.019 0.000 2.453 20 G HA2 -0.088 3.881 3.960 0.015 0.000 0.215 20 G HA3 -0.088 3.883 3.960 0.018 0.000 0.215 20 G C -0.058 174.848 174.900 0.011 0.000 1.147 20 G CA -0.010 45.099 45.100 0.016 0.000 0.802 20 G HN -0.811 7.387 8.290 0.022 0.106 0.535 21 L N 2.742 123.971 121.223 0.010 0.000 2.418 21 L HA 0.089 4.433 4.340 0.006 0.000 0.274 21 L C -1.997 174.876 176.870 0.006 0.000 1.135 21 L CA -1.336 53.508 54.840 0.007 0.000 0.870 21 L CB -0.047 42.014 42.059 0.005 0.000 1.154 21 L HN -0.458 7.779 8.230 0.012 0.000 0.462 22 P HA 0.000 4.423 4.420 0.005 0.000 0.216 22 P CA 0.000 63.103 63.100 0.004 0.000 0.800 22 P CB 0.000 31.702 31.700 0.004 0.000 0.726