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 3g9r_1_E DATA FIRST_RESID 3 DATA SEQUENCE DKWASLWNWF NITNWLWYIK IEELKSKIKR IENEIKRIKK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.395 176.300 0.158 0.000 2.045 3 D CA 0.000 54.085 54.000 0.142 0.000 0.868 3 D CB 0.000 40.860 40.800 0.100 0.000 0.688 4 K N 0.224 120.718 120.400 0.156 0.000 2.009 4 K HA -0.082 4.177 4.320 -0.102 0.000 0.210 4 K C 2.033 178.750 176.600 0.196 0.000 1.049 4 K CA 1.879 58.260 56.287 0.157 0.000 0.929 4 K CB -0.272 32.310 32.500 0.136 0.000 0.714 4 K HN 0.252 nan 8.250 nan 0.000 0.440 5 W N 1.406 122.751 121.300 0.074 0.000 2.358 5 W HA -0.210 4.394 4.660 -0.093 0.000 0.303 5 W C 2.223 178.824 176.519 0.136 0.000 1.208 5 W CA 2.056 59.451 57.345 0.082 0.000 1.274 5 W CB -0.150 29.325 29.460 0.025 0.000 1.138 5 W HN 0.121 nan 8.180 nan 0.000 0.515 6 A N -0.700 122.319 122.820 0.333 0.000 1.898 6 A HA -0.184 4.075 4.320 -0.102 0.000 0.216 6 A C 2.030 179.644 177.584 0.049 0.000 1.181 6 A CA 1.953 54.120 52.037 0.217 0.000 0.620 6 A CB -1.433 17.725 19.000 0.264 0.000 0.819 6 A HN 0.262 nan 8.150 nan 0.000 0.442 7 S N -0.625 115.124 115.700 0.083 0.000 2.359 7 S HA -0.132 4.277 4.470 -0.102 0.000 0.224 7 S C 1.936 176.616 174.600 0.135 0.000 1.035 7 S CA 1.523 59.784 58.200 0.102 0.000 1.018 7 S CB -0.424 62.886 63.200 0.184 0.000 0.876 7 S HN 0.507 nan 8.310 nan 0.000 0.448 8 L N 0.428 121.697 121.223 0.078 0.000 2.056 8 L HA -0.098 4.181 4.340 -0.102 0.000 0.207 8 L C 2.333 179.214 176.870 0.018 0.000 1.078 8 L CA 1.546 56.431 54.840 0.074 0.000 0.749 8 L CB -0.441 41.603 42.059 -0.026 0.000 0.901 8 L HN 0.649 nan 8.230 nan 0.000 0.433 9 W N 0.895 121.915 121.300 -0.467 0.000 2.335 9 W HA -0.281 4.320 4.660 -0.100 0.000 0.311 9 W C 2.152 178.574 176.519 -0.160 0.000 1.213 9 W CA 1.559 58.617 57.345 -0.479 0.000 1.274 9 W CB -0.182 28.662 29.460 -1.027 0.000 1.148 9 W HN 0.289 nan 8.180 nan 0.000 0.498 10 N N -0.203 118.359 118.700 -0.230 0.000 2.142 10 N HA -0.182 4.496 4.740 -0.102 0.000 0.186 10 N C 1.348 176.629 175.510 -0.382 0.000 1.023 10 N CA 1.997 54.804 53.050 -0.404 0.000 0.852 10 N CB -1.345 36.877 38.487 -0.442 0.000 0.998 10 N HN 0.297 nan 8.380 nan 0.000 0.424 11 W N 0.337 121.592 121.300 -0.074 0.000 2.363 11 W HA -0.110 4.548 4.660 -0.002 0.000 0.296 11 W C 2.050 178.562 176.519 -0.011 0.000 1.212 11 W CA 0.146 57.472 57.345 -0.032 0.000 1.260 11 W CB -0.541 28.921 29.460 0.003 0.000 1.131 11 W HN 0.016 nan 8.180 nan 0.000 0.530 12 F N 1.560 121.515 119.950 0.008 0.000 2.146 12 F HA -0.187 4.275 4.527 -0.108 0.000 0.298 12 F C 2.090 177.787 175.800 -0.171 0.000 1.096 12 F CA 1.786 59.750 58.000 -0.059 0.000 1.275 12 F CB -0.938 37.970 39.000 -0.153 0.000 1.008 12 F HN -0.196 nan 8.300 nan 0.000 0.480 13 N N 0.797 119.250 118.700 -0.411 0.000 2.142 13 N HA -0.153 4.526 4.740 -0.102 0.000 0.186 13 N C 2.120 177.469 175.510 -0.268 0.000 1.023 13 N CA 1.806 54.529 53.050 -0.545 0.000 0.852 13 N CB -0.223 37.875 38.487 -0.648 0.000 0.998 13 N HN 0.365 nan 8.380 nan 0.000 0.424 14 I N 0.724 121.194 120.570 -0.165 0.000 2.252 14 I HA -0.192 3.917 4.170 -0.102 0.000 0.245 14 I C 2.043 178.228 176.117 0.113 0.000 1.102 14 I CA 0.953 62.250 61.300 -0.004 0.000 1.385 14 I CB -0.289 37.694 38.000 -0.028 0.000 1.064 14 I HN 0.072 nan 8.210 nan 0.000 0.414 15 T N 0.344 114.958 114.554 0.100 0.000 2.777 15 T HA -0.132 4.156 4.350 -0.102 0.000 0.266 15 T C 1.648 176.420 174.700 0.120 0.000 1.040 15 T CA 1.531 63.696 62.100 0.108 0.000 1.141 15 T CB -0.327 68.655 68.868 0.190 0.000 0.868 15 T HN 0.268 nan 8.240 nan 0.000 0.444 16 N N 0.004 118.711 118.700 0.011 0.000 2.120 16 N HA -0.081 4.597 4.740 -0.102 0.000 0.188 16 N C 1.277 176.867 175.510 0.133 0.000 1.024 16 N CA 0.955 54.015 53.050 0.017 0.000 0.852 16 N CB -0.228 38.078 38.487 -0.301 0.000 1.003 16 N HN 0.474 nan 8.380 nan 0.000 0.424 17 W N 1.311 122.566 121.300 -0.075 0.000 2.354 17 W HA -0.032 4.560 4.660 -0.113 0.000 0.315 17 W C 1.598 178.155 176.519 0.064 0.000 1.206 17 W CA 1.174 58.508 57.345 -0.018 0.000 1.290 17 W CB -0.583 28.826 29.460 -0.085 0.000 1.152 17 W HN 0.014 nan 8.180 nan 0.000 0.489 18 L N -1.231 119.950 121.223 -0.070 0.000 2.046 18 L HA -0.200 4.078 4.340 -0.102 0.000 0.208 18 L C 2.323 179.024 176.870 -0.281 0.000 1.077 18 L CA 1.686 56.327 54.840 -0.333 0.000 0.747 18 L CB -1.113 40.788 42.059 -0.263 0.000 0.896 18 L HN 0.068 nan 8.230 nan 0.000 0.432 19 W N -1.009 120.233 121.300 -0.097 0.000 2.358 19 W HA -0.270 4.333 4.660 -0.094 0.000 0.303 19 W C 2.684 179.149 176.519 -0.091 0.000 1.208 19 W CA 0.827 58.125 57.345 -0.079 0.000 1.274 19 W CB -0.365 29.072 29.460 -0.037 0.000 1.138 19 W HN 0.084 nan 8.180 nan 0.000 0.515 20 Y N 0.874 121.205 120.300 0.053 0.000 2.097 20 Y HA -0.338 4.149 4.550 -0.105 0.000 0.282 20 Y C 2.197 178.011 175.900 -0.143 0.000 1.152 20 Y CA 1.864 59.937 58.100 -0.046 0.000 1.136 20 Y CB -0.808 37.615 38.460 -0.061 0.000 0.975 20 Y HN -0.206 nan 8.280 nan 0.000 0.498 21 I N 0.763 121.139 120.570 -0.324 0.000 2.151 21 I HA -0.307 3.801 4.170 -0.102 0.000 0.243 21 I C 2.350 178.279 176.117 -0.314 0.000 1.080 21 I CA 1.856 62.902 61.300 -0.424 0.000 1.339 21 I CB -1.468 36.169 38.000 -0.606 0.000 1.039 21 I HN 0.238 nan 8.210 nan 0.000 0.409 22 K N 1.304 121.573 120.400 -0.218 0.000 2.025 22 K HA -0.090 4.169 4.320 -0.102 0.000 0.207 22 K C 1.917 178.472 176.600 -0.074 0.000 1.049 22 K CA 1.330 57.549 56.287 -0.113 0.000 0.933 22 K CB -0.325 32.154 32.500 -0.036 0.000 0.714 22 K HN 0.135 nan 8.250 nan 0.000 0.438 23 I N 1.492 122.027 120.570 -0.059 0.000 2.361 23 I HA -0.171 3.938 4.170 -0.102 0.000 0.251 23 I C 1.821 177.835 176.117 -0.171 0.000 1.133 23 I CA 1.211 62.463 61.300 -0.081 0.000 1.413 23 I CB -0.990 36.977 38.000 -0.055 0.000 1.073 23 I HN 0.280 nan 8.210 nan 0.000 0.424 24 E N 1.077 121.093 120.200 -0.306 0.000 2.110 24 E HA -0.193 4.095 4.350 -0.102 0.000 0.193 24 E C 2.035 178.531 176.600 -0.173 0.000 0.988 24 E CA 0.957 57.181 56.400 -0.293 0.000 0.804 24 E CB -0.079 29.372 29.700 -0.415 0.000 0.745 24 E HN 0.591 nan 8.360 nan 0.000 0.458 25 E N 0.609 120.718 120.200 -0.150 0.000 2.047 25 E HA -0.113 4.176 4.350 -0.102 0.000 0.191 25 E C 2.374 178.930 176.600 -0.074 0.000 0.987 25 E CA 0.716 57.056 56.400 -0.101 0.000 0.799 25 E CB -0.165 29.480 29.700 -0.092 0.000 0.752 25 E HN 0.204 nan 8.360 nan 0.000 0.449 26 L N 0.995 122.178 121.223 -0.066 0.000 2.046 26 L HA -0.204 4.074 4.340 -0.102 0.000 0.208 26 L C 2.405 179.246 176.870 -0.049 0.000 1.077 26 L CA 1.348 56.160 54.840 -0.046 0.000 0.747 26 L CB -0.525 41.516 42.059 -0.030 0.000 0.896 26 L HN 0.044 nan 8.230 nan 0.000 0.432 27 K N 0.059 120.421 120.400 -0.063 0.000 2.063 27 K HA -0.124 4.134 4.320 -0.102 0.000 0.208 27 K C 2.287 178.859 176.600 -0.046 0.000 1.048 27 K CA 1.671 57.925 56.287 -0.055 0.000 0.928 27 K CB -0.165 32.294 32.500 -0.068 0.000 0.713 27 K HN 0.166 nan 8.250 nan 0.000 0.442 28 S N 1.086 116.754 115.700 -0.054 0.000 2.399 28 S HA -0.113 4.295 4.470 -0.102 0.000 0.231 28 S C 1.641 176.222 174.600 -0.032 0.000 1.022 28 S CA 1.190 59.365 58.200 -0.041 0.000 0.983 28 S CB -0.065 63.108 63.200 -0.046 0.000 0.803 28 S HN 0.276 nan 8.310 nan 0.000 0.480 29 K N 0.992 121.371 120.400 -0.034 0.000 2.026 29 K HA 0.036 4.295 4.320 -0.102 0.000 0.208 29 K C 1.964 178.551 176.600 -0.023 0.000 1.048 29 K CA 1.198 57.469 56.287 -0.027 0.000 0.929 29 K CB -0.338 32.146 32.500 -0.026 0.000 0.713 29 K HN 0.306 nan 8.250 nan 0.000 0.439 30 I N 1.379 121.935 120.570 -0.024 0.000 2.226 30 I HA -0.297 3.812 4.170 -0.102 0.000 0.245 30 I C 2.579 178.686 176.117 -0.018 0.000 1.100 30 I CA 1.213 62.501 61.300 -0.020 0.000 1.374 30 I CB -0.172 37.815 38.000 -0.022 0.000 1.057 30 I HN 0.170 nan 8.210 nan 0.000 0.413 31 K N 1.202 121.591 120.400 -0.020 0.000 2.057 31 K HA -0.175 4.083 4.320 -0.102 0.000 0.207 31 K C 2.310 178.902 176.600 -0.014 0.000 1.049 31 K CA 1.290 57.567 56.287 -0.016 0.000 0.931 31 K CB 0.003 32.493 32.500 -0.017 0.000 0.714 31 K HN 0.185 nan 8.250 nan 0.000 0.440 32 R N 0.460 120.951 120.500 -0.015 0.000 2.091 32 R HA -0.123 4.155 4.340 -0.102 0.000 0.238 32 R C 2.386 178.679 176.300 -0.011 0.000 1.136 32 R CA 1.826 57.919 56.100 -0.013 0.000 0.959 32 R CB -0.420 29.871 30.300 -0.015 0.000 0.856 32 R HN 0.261 nan 8.270 nan 0.000 0.437 33 I N 0.840 121.403 120.570 -0.012 0.000 2.127 33 I HA -0.284 3.825 4.170 -0.102 0.000 0.241 33 I C 2.101 178.212 176.117 -0.009 0.000 1.075 33 I CA 1.568 62.861 61.300 -0.011 0.000 1.334 33 I CB -0.257 37.736 38.000 -0.011 0.000 1.040 33 I HN 0.238 nan 8.210 nan 0.000 0.405 34 E N 0.519 120.713 120.200 -0.010 0.000 2.110 34 E HA -0.198 4.091 4.350 -0.102 0.000 0.193 34 E C 1.881 178.477 176.600 -0.007 0.000 0.988 34 E CA 0.971 57.366 56.400 -0.008 0.000 0.804 34 E CB -0.110 29.585 29.700 -0.008 0.000 0.745 34 E HN 0.443 nan 8.360 nan 0.000 0.458 35 N N 0.862 119.558 118.700 -0.007 0.000 2.142 35 N HA -0.174 4.505 4.740 -0.102 0.000 0.186 35 N C 1.772 177.279 175.510 -0.006 0.000 1.023 35 N CA 1.004 54.051 53.050 -0.006 0.000 0.852 35 N CB -0.204 38.279 38.487 -0.006 0.000 0.998 35 N HN 0.099 nan 8.380 nan 0.000 0.424 36 E N 1.267 121.463 120.200 -0.006 0.000 2.051 36 E HA -0.027 4.262 4.350 -0.102 0.000 0.192 36 E C 1.986 178.582 176.600 -0.005 0.000 0.991 36 E CA 0.898 57.295 56.400 -0.006 0.000 0.799 36 E CB -0.433 29.263 29.700 -0.007 0.000 0.748 36 E HN 0.347 nan 8.360 nan 0.000 0.449 37 I N 0.476 121.042 120.570 -0.006 0.000 2.194 37 I HA -0.328 3.781 4.170 -0.102 0.000 0.246 37 I C 2.360 178.475 176.117 -0.004 0.000 1.093 37 I CA 1.476 62.773 61.300 -0.005 0.000 1.355 37 I CB -0.306 37.690 38.000 -0.005 0.000 1.046 37 I HN 0.090 nan 8.210 nan 0.000 0.413 38 K N 0.196 120.594 120.400 -0.004 0.000 2.097 38 K HA -0.171 4.088 4.320 -0.102 0.000 0.205 38 K C 2.306 178.904 176.600 -0.003 0.000 1.050 38 K CA 0.985 57.270 56.287 -0.004 0.000 0.938 38 K CB -0.173 32.325 32.500 -0.004 0.000 0.718 38 K HN 0.245 nan 8.250 nan 0.000 0.442 39 R N 1.229 121.727 120.500 -0.003 0.000 2.075 39 R HA -0.067 4.212 4.340 -0.102 0.000 0.232 39 R C 2.196 178.494 176.300 -0.003 0.000 1.126 39 R CA 1.113 57.211 56.100 -0.003 0.000 0.963 39 R CB -0.174 30.124 30.300 -0.003 0.000 0.858 39 R HN 0.124 nan 8.270 nan 0.000 0.435 40 I N 0.995 121.563 120.570 -0.003 0.000 2.163 40 I HA -0.285 3.824 4.170 -0.102 0.000 0.243 40 I C 1.824 177.940 176.117 -0.003 0.000 1.085 40 I CA 1.567 62.865 61.300 -0.003 0.000 1.347 40 I CB -0.187 37.810 38.000 -0.004 0.000 1.044 40 I HN 0.121 nan 8.210 nan 0.000 0.408 41 K N 0.640 121.038 120.400 -0.003 0.000 2.525 41 K HA -0.035 4.224 4.320 -0.102 0.000 0.192 41 K C 0.939 177.537 176.600 -0.002 0.000 1.029 41 K CA 0.115 56.400 56.287 -0.003 0.000 1.029 41 K CB -0.024 32.474 32.500 -0.003 0.000 0.814 41 K HN 0.199 nan 8.250 nan 0.000 0.503 42 K N 0.000 120.399 120.400 -0.002 0.000 2.780 42 K HA 0.000 4.259 4.320 -0.102 0.000 0.191 42 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 42 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 42 K HN 0.000 nan 8.250 nan 0.000 0.543