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 2f2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcVGGTc NTPGcTcSWD KcTRNGLPV 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 c HA 0.000 4.572 4.570 0.003 0.000 0.325 1 c C 0.000 174.093 174.090 0.004 0.000 1.270 1 c CA 0.000 56.331 56.329 0.004 0.000 1.963 1 c CB 0.000 42.514 42.510 0.007 0.000 2.134 2 G N 1.206 110.009 108.800 0.004 0.000 2.189 2 G HA2 -0.452 3.510 3.960 0.004 0.000 0.267 2 G HA3 -0.452 3.510 3.960 0.003 0.000 0.267 2 G C -0.380 174.527 174.900 0.011 0.000 0.975 2 G CA 0.959 46.063 45.100 0.005 0.000 0.644 2 G HN -0.086 8.206 8.290 0.004 0.000 0.537 3 E N -0.498 119.711 120.200 0.014 0.000 2.585 3 E HA -0.151 4.208 4.350 0.014 0.000 0.256 3 E C -1.050 175.565 176.600 0.024 0.000 1.383 3 E CA 0.896 57.306 56.400 0.017 0.000 1.029 3 E CB 0.791 30.500 29.700 0.016 0.000 1.044 3 E HN -0.249 8.032 8.360 0.012 0.087 0.595 4 T N -6.088 108.480 114.554 0.024 0.000 2.906 4 T HA 0.608 5.144 4.350 0.040 -0.162 0.295 4 T C -1.025 173.692 174.700 0.027 0.000 1.061 4 T CA -1.939 60.179 62.100 0.031 0.000 1.000 4 T CB 2.651 71.536 68.868 0.028 0.000 1.103 4 T HN -0.066 8.186 8.240 0.020 0.000 0.486 5 c N 0.004 118.622 118.600 0.031 0.000 2.547 5 c HA 0.611 5.323 4.570 0.019 -0.131 0.313 5 c C 0.430 174.531 174.090 0.018 0.000 1.191 5 c CA -2.150 54.194 56.329 0.024 0.000 1.474 5 c CB 2.667 45.193 42.510 0.027 0.000 2.081 5 c HN 0.358 8.478 8.230 0.039 0.133 0.476 6 V N 4.537 124.459 119.914 0.012 0.000 2.056 6 V HA -0.018 4.106 4.120 0.006 0.000 0.267 6 V C 0.115 176.210 176.094 0.002 0.000 1.535 6 V CA -1.205 61.099 62.300 0.006 0.000 1.475 6 V CB -2.879 28.947 31.823 0.005 0.000 1.441 6 V HN 0.391 8.588 8.190 0.011 0.000 0.500 7 G N 3.174 111.974 108.800 0.000 0.000 2.238 7 G HA2 -0.139 3.812 3.960 -0.014 0.000 0.217 7 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.217 7 G C 0.032 174.931 174.900 -0.001 0.000 0.996 7 G CA -0.213 44.883 45.100 -0.006 0.000 0.632 7 G HN -0.533 7.698 8.290 0.004 0.061 0.503 8 G N -2.245 106.559 108.800 0.007 0.000 3.288 8 G HA2 -0.187 3.784 3.960 0.018 0.000 0.219 8 G HA3 -0.187 3.778 3.960 0.008 0.000 0.219 8 G C -1.302 173.606 174.900 0.013 0.000 0.944 8 G CA 0.055 45.162 45.100 0.012 0.000 0.854 8 G HN -0.042 8.185 8.290 0.009 0.068 0.632 9 T N 0.077 114.638 114.554 0.011 0.000 2.729 9 T HA 0.125 4.481 4.350 0.010 0.000 0.296 9 T C -0.757 173.951 174.700 0.013 0.000 0.928 9 T CA -1.086 61.020 62.100 0.011 0.000 1.045 9 T CB 0.424 69.297 68.868 0.008 0.000 0.902 9 T HN -0.573 7.673 8.240 0.010 0.000 0.500 10 c N 6.182 124.790 118.600 0.014 0.000 2.399 10 c HA 0.249 4.828 4.570 0.016 0.000 0.348 10 c C 0.040 174.137 174.090 0.011 0.000 1.183 10 c CA -0.990 55.347 56.329 0.014 0.000 2.023 10 c CB 2.440 44.960 42.510 0.016 0.000 2.361 10 c HN 0.683 8.921 8.230 0.012 0.000 0.521 11 N N 2.300 121.006 118.700 0.010 0.000 2.240 11 N HA 0.035 4.780 4.740 0.008 0.000 0.187 11 N C 0.295 175.810 175.510 0.007 0.000 1.042 11 N CA 1.291 54.346 53.050 0.008 0.000 0.861 11 N CB 1.608 40.099 38.487 0.008 0.000 1.026 11 N HN 0.750 9.522 8.380 0.012 -0.386 0.441 12 T N 5.907 120.466 114.554 0.008 0.000 2.769 12 T HA 0.212 4.566 4.350 0.006 0.000 0.293 12 T C -2.226 172.478 174.700 0.007 0.000 0.931 12 T CA 0.021 62.125 62.100 0.007 0.000 1.139 12 T CB -0.085 68.787 68.868 0.006 0.000 0.881 12 T HN -0.401 8.369 8.240 0.008 -0.525 0.532 13 P HA -0.123 4.302 4.420 0.007 0.000 0.262 13 P C -0.145 177.159 177.300 0.006 0.000 1.199 13 P CA 0.802 63.905 63.100 0.006 0.000 0.763 13 P CB -0.064 31.639 31.700 0.005 0.000 0.790 14 G N 2.309 111.114 108.800 0.007 0.000 2.255 14 G HA2 -0.263 3.702 3.960 0.007 0.000 0.196 14 G HA3 -0.263 3.701 3.960 0.006 0.000 0.196 14 G C -0.792 174.114 174.900 0.009 0.000 0.998 14 G CA -0.297 44.807 45.100 0.007 0.000 0.656 14 G HN 0.057 8.352 8.290 0.008 0.000 0.490 15 c N 3.094 121.700 118.600 0.010 0.000 2.373 15 c HA 0.496 5.230 4.570 0.012 -0.157 0.354 15 c C 0.238 174.339 174.090 0.017 0.000 1.249 15 c CA -1.067 55.269 56.329 0.013 0.000 1.784 15 c CB -1.497 41.020 42.510 0.013 0.000 2.408 15 c HN -0.189 7.979 8.230 0.010 0.068 0.542 16 T N 6.420 120.986 114.554 0.020 0.000 2.817 16 T HA 0.133 4.497 4.350 0.024 0.000 0.293 16 T C -0.574 174.149 174.700 0.038 0.000 0.964 16 T CA -0.804 61.312 62.100 0.027 0.000 1.085 16 T CB 0.999 69.884 68.868 0.028 0.000 0.921 16 T HN 0.675 8.926 8.240 0.018 0.000 0.502 17 c N 8.390 127.014 118.600 0.041 0.000 2.576 17 c HA 0.068 4.818 4.570 0.056 -0.147 0.401 17 c C -1.096 173.043 174.090 0.082 0.000 1.314 17 c CA -0.531 55.831 56.329 0.054 0.000 1.855 17 c CB -0.891 41.643 42.510 0.040 0.000 2.537 17 c HN 0.697 8.947 8.230 0.034 0.000 0.578 18 S N 8.554 124.329 115.700 0.125 0.000 2.603 18 S HA 0.206 4.799 4.470 0.205 0.000 0.274 18 S C -1.389 173.429 174.600 0.363 0.000 1.168 18 S CA -0.032 58.306 58.200 0.230 0.000 0.963 18 S CB 1.803 65.135 63.200 0.220 0.000 1.078 18 S HN 0.925 9.182 8.310 0.113 0.120 0.477 19 W N 3.612 124.912 121.300 -0.000 0.000 5.361 19 W HA -0.380 4.280 4.660 -0.000 0.000 0.385 19 W C -0.929 175.590 176.519 -0.000 0.000 1.458 19 W CA 0.609 57.954 57.345 -0.000 0.000 0.922 19 W CB -2.034 27.426 29.460 -0.000 0.000 2.606 19 W HN 0.748 9.063 8.180 0.225 0.000 1.450 20 D N -8.225 112.258 120.400 0.138 0.000 2.983 20 D HA -0.492 4.285 4.640 0.056 -0.103 0.225 20 D C -0.844 175.510 176.300 0.091 0.000 1.174 20 D CA 1.788 55.839 54.000 0.085 0.000 0.831 20 D CB -1.130 39.707 40.800 0.062 0.000 1.104 20 D HN 0.502 8.924 8.370 0.099 0.007 0.421 21 K N -3.778 116.689 120.400 0.112 0.000 2.464 21 K HA 0.506 5.010 4.320 0.059 -0.148 0.253 21 K C -1.345 175.294 176.600 0.065 0.000 0.933 21 K CA -1.474 54.860 56.287 0.078 0.000 0.801 21 K CB 4.609 37.153 32.500 0.073 0.000 1.271 21 K HN -0.337 7.824 8.250 0.148 0.178 0.430 22 c N 3.991 122.617 118.600 0.042 0.000 2.325 22 c HA 0.754 5.573 4.570 0.041 -0.224 0.347 22 c C 0.192 174.296 174.090 0.023 0.000 1.263 22 c CA -0.819 55.530 56.329 0.034 0.000 1.806 22 c CB -1.114 41.411 42.510 0.025 0.000 2.405 22 c HN 0.580 8.691 8.230 0.036 0.141 0.537 23 T N 2.241 116.809 114.554 0.022 0.000 2.937 23 T HA 0.298 4.651 4.350 0.004 0.000 0.283 23 T C -1.679 173.026 174.700 0.009 0.000 1.012 23 T CA -1.954 60.151 62.100 0.010 0.000 0.997 23 T CB 2.437 71.307 68.868 0.004 0.000 1.136 23 T HN 1.085 9.244 8.240 0.031 0.100 0.551 24 R N 0.269 120.771 120.500 0.002 0.000 2.566 24 R HA 0.232 4.576 4.340 0.006 0.000 0.271 24 R C -1.048 175.251 176.300 -0.001 0.000 1.071 24 R CA 0.080 56.181 56.100 0.003 0.000 0.915 24 R CB 3.266 33.568 30.300 0.003 0.000 1.228 24 R HN 0.783 8.934 8.270 -0.002 0.117 0.449 25 N N 4.800 123.500 118.700 0.000 0.000 2.741 25 N HA -0.303 4.437 4.740 -0.000 0.000 0.251 25 N C -0.502 175.005 175.510 -0.005 0.000 1.112 25 N CA 1.260 54.309 53.050 -0.002 0.000 0.750 25 N CB -1.556 36.929 38.487 -0.003 0.000 1.119 25 N HN 1.014 9.395 8.380 0.003 0.000 0.561 26 G N -5.686 103.111 108.800 -0.004 0.000 2.136 26 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.242 26 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.242 26 G C -1.268 173.620 174.900 -0.020 0.000 0.989 26 G CA -0.110 44.984 45.100 -0.009 0.000 0.682 26 G HN 0.233 8.478 8.290 -0.001 0.045 0.522 27 L N -6.857 114.355 121.223 -0.019 0.000 2.518 27 L HA 0.559 4.875 4.340 -0.039 0.000 0.257 27 L C -3.128 173.729 176.870 -0.022 0.000 0.980 27 L CA -3.229 51.595 54.840 -0.027 0.000 0.837 27 L CB 1.010 43.054 42.059 -0.025 0.000 1.410 27 L HN -0.374 7.692 8.230 -0.012 0.156 0.410 28 P HA 0.016 4.428 4.420 -0.013 0.000 0.244 28 P C -1.298 175.994 177.300 -0.013 0.000 1.723 28 P CA -0.099 62.989 63.100 -0.020 0.000 1.110 28 P CB -1.699 29.984 31.700 -0.029 0.000 1.972 29 V N 0.000 119.909 119.914 -0.008 0.000 0.000 29 V HA 0.000 4.116 4.120 -0.007 0.000 0.000 29 V CA 0.000 62.297 62.300 -0.006 0.000 0.000 29 V CB 0.000 31.820 31.823 -0.004 0.000 0.000 29 V HN 0.000 8.120 8.190 -0.007 0.066 0.000