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 1u9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NXARIKKLLG E 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 1.675 121.274 119.600 -0.001 0.000 2.193 2 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 2 M C 1.953 178.252 176.300 -0.002 0.000 1.071 2 M CA 1.811 57.110 55.300 -0.002 0.000 1.140 2 M CB 0.001 32.600 32.600 -0.002 0.000 1.369 2 M HN -0.089 nan 8.290 nan 0.000 0.423 3 K N -0.306 120.092 120.400 -0.002 0.000 2.103 3 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 3 K C 1.991 178.589 176.600 -0.002 0.000 1.052 3 K CA 1.249 57.535 56.287 -0.002 0.000 0.945 3 K CB -0.401 32.097 32.500 -0.002 0.000 0.722 3 K HN 0.556 nan 8.250 nan 0.000 0.443 4 Q N 0.907 120.706 119.800 -0.002 0.000 2.112 4 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 4 Q C 2.091 178.090 176.000 -0.002 0.000 0.987 4 Q CA 1.641 57.444 55.803 -0.001 0.000 0.858 4 Q CB -0.193 28.544 28.738 -0.001 0.000 0.905 4 Q HN 0.412 nan 8.270 nan 0.000 0.420 5 I N 0.603 121.172 120.570 -0.002 0.000 2.252 5 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 5 I C 2.175 178.290 176.117 -0.004 0.000 1.102 5 I CA 1.221 62.520 61.300 -0.003 0.000 1.385 5 I CB -0.112 37.887 38.000 -0.002 0.000 1.064 5 I HN 0.256 nan 8.210 nan 0.000 0.414 6 E N 0.530 120.728 120.200 -0.004 0.000 2.106 6 E HA -0.221 4.128 4.350 -0.000 0.000 0.192 6 E C 1.583 178.179 176.600 -0.006 0.000 0.984 6 E CA 1.202 57.599 56.400 -0.005 0.000 0.806 6 E CB -0.052 29.645 29.700 -0.005 0.000 0.750 6 E HN 0.445 nan 8.360 nan 0.000 0.458 7 D N 0.632 121.029 120.400 -0.005 0.000 2.117 7 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 7 D C 1.810 178.106 176.300 -0.006 0.000 0.982 7 D CA 0.986 54.983 54.000 -0.006 0.000 0.828 7 D CB -0.067 40.731 40.800 -0.004 0.000 0.967 7 D HN -0.087 nan 8.370 nan 0.000 0.464 8 K N 0.676 121.073 120.400 -0.005 0.000 2.097 8 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 8 K C 2.081 178.676 176.600 -0.009 0.000 1.049 8 K CA 0.627 56.911 56.287 -0.005 0.000 0.933 8 K CB -0.509 31.989 32.500 -0.003 0.000 0.717 8 K HN 0.136 nan 8.250 nan 0.000 0.442 9 L N 0.623 121.841 121.223 -0.009 0.000 2.079 9 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 9 L C 2.177 179.038 176.870 -0.015 0.000 1.081 9 L CA 1.249 56.083 54.840 -0.010 0.000 0.752 9 L CB -0.425 41.630 42.059 -0.008 0.000 0.896 9 L HN 0.213 nan 8.230 nan 0.000 0.433 10 E N 0.271 120.461 120.200 -0.016 0.000 2.107 10 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 10 E C 2.020 178.601 176.600 -0.031 0.000 0.982 10 E CA 1.013 57.399 56.400 -0.023 0.000 0.809 10 E CB -0.134 29.554 29.700 -0.020 0.000 0.756 10 E HN 0.570 nan 8.360 nan 0.000 0.459 11 E N 0.600 120.786 120.200 -0.024 0.000 2.153 11 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 11 E C 2.177 178.751 176.600 -0.044 0.000 0.988 11 E CA 0.677 57.061 56.400 -0.027 0.000 0.811 11 E CB -0.123 29.571 29.700 -0.009 0.000 0.746 11 E HN 0.238 nan 8.360 nan 0.000 0.466 12 I N 0.629 121.179 120.570 -0.033 0.000 2.286 12 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 12 I C 2.132 178.222 176.117 -0.044 0.000 1.104 12 I CA 0.844 62.124 61.300 -0.033 0.000 1.397 12 I CB -0.065 37.923 38.000 -0.019 0.000 1.072 12 I HN 0.101 nan 8.210 nan 0.000 0.417 13 L N -0.285 120.914 121.223 -0.039 0.000 2.056 13 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 13 L C 2.667 179.505 176.870 -0.054 0.000 1.078 13 L CA 1.071 55.892 54.840 -0.031 0.000 0.749 13 L CB -0.565 41.483 42.059 -0.018 0.000 0.901 13 L HN 0.143 nan 8.230 nan 0.000 0.433 14 S N -0.135 115.498 115.700 -0.111 0.000 2.353 14 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 14 S C 1.971 176.253 174.600 -0.530 0.000 1.035 14 S CA 1.516 59.576 58.200 -0.233 0.000 1.025 14 S CB -0.258 62.831 63.200 -0.187 0.000 0.902 14 S HN 0.204 nan 8.310 nan 0.000 0.440 15 K N 1.681 121.837 120.400 -0.406 0.000 2.074 15 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 15 K C 1.788 178.283 176.600 -0.175 0.000 1.048 15 K CA 1.410 57.496 56.287 -0.335 0.000 0.926 15 K CB -0.823 31.614 32.500 -0.106 0.000 0.713 15 K HN 0.367 nan 8.250 nan 0.000 0.444 16 L N -0.783 120.386 121.223 -0.090 0.000 2.093 16 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 16 L C 2.251 179.120 176.870 -0.001 0.000 1.085 16 L CA 1.291 56.115 54.840 -0.027 0.000 0.755 16 L CB -0.549 41.505 42.059 -0.009 0.000 0.904 16 L HN 0.208 nan 8.230 nan 0.000 0.435 17 Y N 0.693 120.925 120.300 -0.113 0.000 2.097 17 Y HA -0.348 4.202 4.550 -0.000 0.000 0.282 17 Y C 2.687 178.614 175.900 0.045 0.000 1.152 17 Y CA 2.109 60.183 58.100 -0.043 0.000 1.136 17 Y CB -0.373 38.060 38.460 -0.045 0.000 0.975 17 Y HN 0.225 nan 8.280 nan 0.000 0.498 18 H N -0.641 118.550 119.070 0.202 0.000 2.352 18 H HA -0.188 4.368 4.556 0.000 0.000 0.299 18 H C 2.299 177.619 175.328 -0.012 0.000 1.097 18 H CA 1.455 57.559 56.048 0.093 0.000 1.311 18 H CB -0.241 29.582 29.762 0.102 0.000 1.377 18 H HN 0.353 nan 8.280 nan 0.000 0.504 19 I N 0.940 121.568 120.570 0.098 0.000 2.127 19 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 19 I C 2.477 178.577 176.117 -0.027 0.000 1.075 19 I CA 1.350 62.668 61.300 0.030 0.000 1.334 19 I CB -0.309 37.700 38.000 0.014 0.000 1.040 19 I HN 0.289 nan 8.210 nan 0.000 0.405 20 E N 0.990 121.144 120.200 -0.077 0.000 2.048 20 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 20 E C 0.871 177.392 176.600 -0.133 0.000 1.021 20 E CA 1.260 57.588 56.400 -0.120 0.000 0.825 20 E CB 0.081 29.667 29.700 -0.190 0.000 0.756 20 E HN 0.428 nan 8.360 nan 0.000 0.454 24 R N 0.858 121.360 120.500 0.003 0.000 2.115 24 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 24 R C 2.087 178.387 176.300 -0.000 0.000 1.111 24 R CA 1.728 57.829 56.100 0.001 0.000 0.976 24 R CB -0.641 29.660 30.300 0.002 0.000 0.870 24 R HN 0.844 nan 8.270 nan 0.000 0.445 25 I N -0.500 120.069 120.570 -0.001 0.000 2.406 25 I HA -0.131 4.039 4.170 -0.000 0.000 0.249 25 I C 1.819 177.934 176.117 -0.003 0.000 1.122 25 I CA 1.242 62.541 61.300 -0.003 0.000 1.431 25 I CB -0.115 37.882 38.000 -0.004 0.000 1.087 25 I HN -0.096 nan 8.210 nan 0.000 0.424 26 K N 1.346 121.744 120.400 -0.003 0.000 2.103 26 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 26 K C 2.267 178.865 176.600 -0.003 0.000 1.048 26 K CA 2.020 58.304 56.287 -0.004 0.000 0.930 26 K CB -0.160 32.338 32.500 -0.004 0.000 0.716 26 K HN 0.375 nan 8.250 nan 0.000 0.444 27 K N 0.879 121.278 120.400 -0.002 0.000 2.025 27 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 27 K C 2.131 178.730 176.600 -0.002 0.000 1.049 27 K CA 0.996 57.282 56.287 -0.002 0.000 0.933 27 K CB -0.125 32.375 32.500 -0.001 0.000 0.714 27 K HN 0.004 nan 8.250 nan 0.000 0.438 28 L N 1.604 122.826 121.223 -0.002 0.000 1.990 28 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 28 L C 1.764 178.632 176.870 -0.002 0.000 1.072 28 L CA 1.799 56.637 54.840 -0.002 0.000 0.755 28 L CB -0.360 41.697 42.059 -0.002 0.000 0.889 28 L HN 0.245 nan 8.230 nan 0.000 0.432 29 L N -0.275 120.946 121.223 -0.003 0.000 2.591 29 L HA 0.290 4.630 4.340 -0.000 0.000 0.228 29 L C 1.003 177.871 176.870 -0.003 0.000 1.133 29 L CA 0.230 55.068 54.840 -0.003 0.000 0.880 29 L CB -1.006 41.050 42.059 -0.004 0.000 1.033 29 L HN 0.501 nan 8.230 nan 0.000 0.450 30 G N 1.638 110.436 108.800 -0.003 0.000 2.387 30 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.270 30 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.270 30 G C -0.274 174.625 174.900 -0.003 0.000 0.957 30 G CA 0.070 45.168 45.100 -0.003 0.000 1.352 30 G HN 0.485 nan 8.290 nan 0.000 0.457 31 E N 0.000 120.198 120.200 -0.004 0.000 2.725 31 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 31 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 31 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 31 E HN 0.000 nan 8.360 nan 0.000 0.440