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 1d9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KLKLFKKIGI GKFLHSAKKF 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 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 L N 0.940 122.161 121.223 -0.003 0.000 2.277 2 L HA 0.330 4.672 4.340 0.003 0.000 0.254 2 L C -0.838 176.038 176.870 0.010 0.000 1.044 2 L CA -0.458 54.380 54.840 -0.003 0.000 0.842 2 L CB 1.315 43.362 42.059 -0.019 0.000 1.422 2 L HN -0.031 8.194 8.230 -0.009 0.000 0.422 3 K N 2.923 123.336 120.400 0.023 0.000 3.122 3 K HA 0.362 4.748 4.320 0.109 0.000 0.193 3 K C 0.572 177.197 176.600 0.043 0.000 1.141 3 K CA -0.650 55.682 56.287 0.076 0.000 0.975 3 K CB -0.641 31.920 32.500 0.101 0.000 1.173 3 K HN 0.248 8.506 8.250 0.014 0.000 0.546 4 L N -2.576 118.611 121.223 -0.060 0.000 2.357 4 L HA -0.280 4.034 4.340 -0.044 0.000 0.220 4 L C 1.457 178.297 176.870 -0.051 0.000 1.123 4 L CA 2.350 57.137 54.840 -0.087 0.000 0.782 4 L CB -0.478 41.481 42.059 -0.166 0.000 0.910 4 L HN -0.183 7.992 8.230 -0.091 0.000 0.442 5 F N 0.220 120.167 119.950 -0.006 0.000 2.184 5 F HA -0.463 4.063 4.527 -0.001 0.000 0.301 5 F C 1.873 177.671 175.800 -0.004 0.000 1.076 5 F CA 3.116 61.114 58.000 -0.003 0.000 1.295 5 F CB -0.693 38.305 39.000 -0.004 0.000 1.026 5 F HN -0.488 7.723 8.300 -0.048 0.060 0.494 6 K N -0.984 119.524 120.400 0.180 0.000 2.288 6 K HA -0.284 4.092 4.320 0.093 0.000 0.201 6 K C 2.255 178.889 176.600 0.057 0.000 1.048 6 K CA 2.224 58.565 56.287 0.091 0.000 0.956 6 K CB -0.261 32.268 32.500 0.048 0.000 0.746 6 K HN 0.030 8.353 8.250 0.171 0.029 0.461 7 K N -0.826 119.599 120.400 0.042 0.000 2.286 7 K HA -0.275 4.053 4.320 0.013 0.000 0.203 7 K C 0.805 177.429 176.600 0.041 0.000 1.045 7 K CA 2.616 58.916 56.287 0.022 0.000 0.935 7 K CB -0.232 32.267 32.500 -0.002 0.000 0.737 7 K HN 0.300 8.386 8.250 0.040 0.187 0.460 8 I N -5.520 115.089 120.570 0.064 0.000 3.783 8 I HA -0.037 4.169 4.170 0.059 0.000 0.310 8 I C 0.541 176.701 176.117 0.071 0.000 1.274 8 I CA 0.105 61.446 61.300 0.070 0.000 1.294 8 I CB 0.523 38.577 38.000 0.089 0.000 1.051 8 I HN -0.810 7.391 8.210 0.083 0.059 0.435 9 G N -0.611 108.231 108.800 0.069 0.000 2.838 9 G HA2 0.087 4.087 3.960 0.066 0.000 0.210 9 G HA3 0.087 4.081 3.960 0.056 0.000 0.210 9 G C -0.092 174.851 174.900 0.072 0.000 1.153 9 G CA 0.297 45.435 45.100 0.065 0.000 0.778 9 G HN -0.132 7.990 8.290 0.070 0.210 0.539 10 I N 0.521 121.128 120.570 0.060 0.000 3.784 10 I HA 0.024 4.235 4.170 0.069 0.000 0.314 10 I C 0.340 176.538 176.117 0.135 0.000 1.401 10 I CA -0.481 60.862 61.300 0.071 0.000 1.254 10 I CB -1.391 36.618 38.000 0.015 0.000 1.165 10 I HN -0.447 7.751 8.210 0.051 0.043 0.420 11 G N 1.147 110.031 108.800 0.139 0.000 2.615 11 G HA2 -0.109 3.940 3.960 0.149 0.000 0.213 11 G HA3 -0.109 3.926 3.960 0.126 0.000 0.213 11 G C 0.780 175.800 174.900 0.200 0.000 1.215 11 G CA 1.259 46.451 45.100 0.152 0.000 0.843 11 G HN -0.812 7.435 8.290 0.121 0.115 0.571 12 K N 2.366 122.859 120.400 0.156 0.000 2.189 12 K HA -0.346 4.022 4.320 0.079 0.000 0.207 12 K C 1.748 178.450 176.600 0.171 0.000 1.046 12 K CA 3.006 59.368 56.287 0.125 0.000 0.928 12 K CB -0.377 32.169 32.500 0.077 0.000 0.720 12 K HN 0.219 8.543 8.250 0.122 0.000 0.458 13 F N -0.328 119.666 119.950 0.074 0.000 2.084 13 F HA -0.282 4.281 4.527 0.061 0.000 0.296 13 F C 1.720 177.568 175.800 0.081 0.000 1.111 13 F CA 3.864 61.904 58.000 0.066 0.000 1.224 13 F CB 0.162 39.191 39.000 0.047 0.000 0.991 13 F HN -0.173 8.323 8.300 0.366 0.023 0.471 14 L N -2.238 119.175 121.223 0.318 0.000 2.201 14 L HA -0.332 4.126 4.340 0.197 0.000 0.212 14 L C 2.202 179.150 176.870 0.130 0.000 1.105 14 L CA 2.356 57.313 54.840 0.196 0.000 0.775 14 L CB -1.229 40.924 42.059 0.157 0.000 0.913 14 L HN -0.716 7.649 8.230 0.334 0.066 0.440 15 H N 0.641 119.751 119.070 0.067 0.000 2.284 15 H HA -0.188 4.391 4.556 0.037 0.000 0.304 15 H C 2.959 178.303 175.328 0.026 0.000 1.069 15 H CA 3.763 59.835 56.048 0.040 0.000 1.327 15 H CB 0.477 30.263 29.762 0.040 0.000 1.387 15 H HN 0.626 8.851 8.280 0.279 0.223 0.498 16 S N -0.311 115.529 115.700 0.232 0.000 2.413 16 S HA -0.382 4.215 4.470 0.212 0.000 0.237 16 S C 1.311 175.974 174.600 0.105 0.000 1.044 16 S CA 3.232 61.513 58.200 0.135 0.000 1.024 16 S CB -0.108 63.070 63.200 -0.037 0.000 0.829 16 S HN 0.129 8.458 8.310 0.212 0.108 0.475 17 A N -1.302 121.547 122.820 0.049 0.000 2.030 17 A HA 0.008 4.272 4.320 0.071 0.099 0.215 17 A C 1.210 178.806 177.584 0.020 0.000 1.164 17 A CA 1.470 53.534 52.037 0.045 0.000 0.697 17 A CB -0.315 18.705 19.000 0.033 0.000 0.827 17 A HN -0.645 7.496 8.150 0.044 0.035 0.457 18 K N -1.841 118.538 120.400 -0.035 0.000 2.281 18 K HA -0.249 4.021 4.320 -0.082 0.000 0.203 18 K C 1.385 177.920 176.600 -0.107 0.000 1.046 18 K CA 2.161 58.380 56.287 -0.114 0.000 0.938 18 K CB 0.375 32.703 32.500 -0.287 0.000 0.737 18 K HN -0.139 7.952 8.250 -0.027 0.142 0.458 19 K N -6.019 114.344 120.400 -0.062 0.000 2.477 19 K HA 0.081 4.301 4.320 -0.167 0.000 0.208 19 K C -1.094 175.389 176.600 -0.195 0.000 1.117 19 K CA 0.301 56.512 56.287 -0.127 0.000 1.039 19 K CB 2.360 34.813 32.500 -0.077 0.000 0.937 19 K HN -0.712 7.500 8.250 0.003 0.040 0.570 20 F N 0.000 119.939 119.950 -0.018 0.000 0.000 20 F HA 0.000 4.517 4.527 -0.017 0.000 0.000 20 F CA 0.000 57.988 58.000 -0.020 0.000 0.000 20 F CB 0.000 38.990 39.000 -0.017 0.000 0.000 20 F HN 0.000 8.236 8.300 0.121 0.137 0.000