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 1f0g_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 4.312 4.320 -0.014 0.000 0.191 1 K C 0.000 176.578 176.600 -0.037 0.000 0.988 1 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 L N 4.393 125.590 121.223 -0.043 0.000 3.390 2 L HA 0.025 4.306 4.340 -0.099 0.000 0.223 2 L C -1.598 175.217 176.870 -0.090 0.000 0.985 2 L CA 0.505 55.293 54.840 -0.087 0.000 1.289 2 L CB 0.481 42.481 42.059 -0.098 0.000 1.682 2 L HN 0.269 8.483 8.230 -0.028 0.000 0.675 3 K N 2.313 122.670 120.400 -0.073 0.000 3.253 3 K HA 0.253 4.570 4.320 -0.005 0.000 0.174 3 K C -0.911 175.671 176.600 -0.030 0.000 1.071 3 K CA -0.403 55.869 56.287 -0.027 0.000 0.836 3 K CB -0.253 32.254 32.500 0.012 0.000 0.922 3 K HN -0.058 8.152 8.250 -0.067 0.000 0.565 4 L N -4.743 116.414 121.223 -0.110 0.000 3.066 4 L HA 0.224 4.561 4.340 -0.005 0.000 0.265 4 L C 0.093 176.949 176.870 -0.023 0.000 1.232 4 L CA -0.100 54.703 54.840 -0.062 0.000 1.031 4 L CB -0.237 41.764 42.059 -0.097 0.000 1.379 4 L HN -0.389 7.702 8.230 -0.232 0.000 0.563 5 F N 2.460 122.416 119.950 0.009 0.000 2.269 5 F HA -0.273 4.258 4.527 0.006 0.000 0.301 5 F C 1.338 177.145 175.800 0.012 0.000 1.082 5 F CA 1.566 59.571 58.000 0.008 0.000 1.360 5 F CB -0.172 38.832 39.000 0.007 0.000 1.041 5 F HN -0.146 8.143 8.300 0.091 0.066 0.512 6 K N -1.832 118.697 120.400 0.215 0.000 2.459 6 K HA -0.155 4.239 4.320 0.124 0.000 0.193 6 K C 1.399 178.062 176.600 0.103 0.000 1.030 6 K CA 1.214 57.580 56.287 0.132 0.000 1.026 6 K CB -0.408 32.156 32.500 0.105 0.000 0.809 6 K HN 0.165 8.498 8.250 0.195 0.033 0.504 7 K N -1.173 119.280 120.400 0.089 0.000 2.525 7 K HA -0.085 4.274 4.320 0.066 0.000 0.192 7 K C 0.522 177.155 176.600 0.055 0.000 1.029 7 K CA 1.221 57.543 56.287 0.058 0.000 1.029 7 K CB -0.173 32.341 32.500 0.023 0.000 0.814 7 K HN -0.454 7.654 8.250 0.094 0.198 0.503 8 I N -2.541 118.076 120.570 0.079 0.000 3.684 8 I HA -0.058 4.142 4.170 0.050 0.000 0.304 8 I C 0.645 176.798 176.117 0.059 0.000 1.278 8 I CA 0.134 61.475 61.300 0.068 0.000 1.272 8 I CB 0.149 38.208 38.000 0.099 0.000 1.029 8 I HN -0.865 7.315 8.210 0.105 0.092 0.458 9 G N 1.162 110.003 108.800 0.068 0.000 4.403 9 G HA2 0.314 4.304 3.960 0.051 0.000 0.297 9 G HA3 0.314 4.311 3.960 0.062 0.000 0.297 9 G C -0.989 173.965 174.900 0.090 0.000 1.325 9 G CA -0.440 44.699 45.100 0.065 0.000 1.378 9 G HN -0.645 7.623 8.290 0.077 0.068 0.595 10 I N 1.069 121.688 120.570 0.083 0.000 3.752 10 I HA -0.048 4.242 4.170 0.199 0.000 0.313 10 I C 0.151 176.349 176.117 0.136 0.000 1.304 10 I CA -0.500 60.872 61.300 0.120 0.000 1.171 10 I CB -0.195 37.824 38.000 0.032 0.000 1.038 10 I HN -0.537 7.649 8.210 0.058 0.058 0.427 11 G N -0.055 108.803 108.800 0.096 0.000 2.623 11 G HA2 -0.073 3.932 3.960 0.075 0.000 0.214 11 G HA3 -0.073 3.905 3.960 0.031 0.000 0.214 11 G C 0.439 175.384 174.900 0.075 0.000 1.138 11 G CA 0.717 45.858 45.100 0.068 0.000 0.794 11 G HN 0.108 8.328 8.290 0.079 0.117 0.535 12 K N -1.139 119.320 120.400 0.100 0.000 2.361 12 K HA -0.033 4.299 4.320 0.020 0.000 0.196 12 K C 0.677 177.366 176.600 0.148 0.000 1.039 12 K CA 1.377 57.715 56.287 0.086 0.000 1.001 12 K CB 0.278 32.812 32.500 0.057 0.000 0.795 12 K HN -0.760 7.521 8.250 0.120 0.041 0.495 13 F N -0.381 119.613 119.950 0.073 0.000 2.259 13 F HA -0.205 4.370 4.527 0.080 0.000 0.298 13 F C 1.372 177.226 175.800 0.091 0.000 1.088 13 F CA 3.129 61.174 58.000 0.076 0.000 1.358 13 F CB 0.185 39.215 39.000 0.050 0.000 1.040 13 F HN -0.291 8.078 8.300 0.356 0.145 0.505 14 L N -3.310 118.088 121.223 0.292 0.000 2.376 14 L HA -0.341 4.123 4.340 0.208 0.000 0.219 14 L C 0.950 177.946 176.870 0.209 0.000 1.133 14 L CA 1.936 56.901 54.840 0.210 0.000 0.816 14 L CB -0.192 41.960 42.059 0.154 0.000 0.933 14 L HN -0.299 8.082 8.230 0.275 0.014 0.449 15 H N -1.840 117.265 119.070 0.058 0.000 2.395 15 H HA -0.182 4.389 4.556 0.026 0.000 0.299 15 H C 2.616 177.950 175.328 0.010 0.000 1.070 15 H CA 2.612 58.673 56.048 0.022 0.000 1.356 15 H CB 0.212 29.975 29.762 0.002 0.000 1.401 15 H HN -0.809 7.449 8.280 0.276 0.188 0.524 16 S N -0.363 115.360 115.700 0.040 0.000 2.440 16 S HA -0.223 4.201 4.470 -0.076 0.000 0.238 16 S C 0.985 175.619 174.600 0.057 0.000 1.010 16 S CA 2.617 60.805 58.200 -0.021 0.000 0.972 16 S CB -0.231 62.922 63.200 -0.077 0.000 0.774 16 S HN -0.343 7.923 8.310 0.079 0.091 0.501 17 A N 0.372 123.241 122.820 0.081 0.000 2.132 17 A HA 0.074 4.474 4.320 0.133 0.000 0.213 17 A C 0.894 178.517 177.584 0.066 0.000 1.154 17 A CA 1.714 53.812 52.037 0.101 0.000 0.753 17 A CB 0.087 19.151 19.000 0.107 0.000 0.826 17 A HN -0.585 7.447 8.150 0.096 0.176 0.469 18 K N -2.544 117.863 120.400 0.012 0.000 2.487 18 K HA -0.097 4.233 4.320 0.015 0.000 0.192 18 K C 0.841 177.382 176.600 -0.097 0.000 1.027 18 K CA 0.804 57.075 56.287 -0.028 0.000 1.054 18 K CB 0.552 33.037 32.500 -0.025 0.000 0.824 18 K HN -0.100 7.942 8.250 0.002 0.209 0.510 19 K N -2.993 117.337 120.400 -0.116 0.000 2.402 19 K HA 0.049 4.258 4.320 -0.185 0.000 0.204 19 K C -1.203 175.287 176.600 -0.183 0.000 1.056 19 K CA 0.267 56.439 56.287 -0.192 0.000 1.069 19 K CB 0.766 33.095 32.500 -0.285 0.000 0.888 19 K HN -0.548 7.591 8.250 -0.069 0.070 0.546 20 F N 0.000 119.917 119.950 -0.056 0.000 0.000 20 F HA 0.000 4.507 4.527 -0.034 0.000 0.000 20 F CA 0.000 57.979 58.000 -0.034 0.000 0.000 20 F CB 0.000 38.980 39.000 -0.033 0.000 0.000 20 F HN 0.000 8.261 8.300 0.125 0.114 0.000