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 3ogm_1_R DATA FIRST_RESID 200 DATA SEQUENCE ELPIARRASL HRFLEKRK 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 200 E HA 0.000 nan 4.350 nan 0.000 0.291 200 E C 0.000 176.602 176.600 0.003 0.000 1.382 200 E CA 0.000 56.402 56.400 0.004 0.000 0.976 200 E CB 0.000 29.702 29.700 0.004 0.000 0.812 201 L N 4.407 125.633 121.223 0.004 0.000 2.301 201 L HA 0.462 4.802 4.340 -0.001 0.000 0.278 201 L C -2.119 174.754 176.870 0.006 0.000 1.022 201 L CA -1.718 53.124 54.840 0.003 0.000 0.854 201 L CB 0.791 42.852 42.059 0.002 0.000 1.226 201 L HN 0.234 nan 8.230 nan 0.000 0.429 202 P HA 0.269 nan 4.420 nan 0.000 0.275 202 P C -0.430 176.877 177.300 0.012 0.000 1.227 202 P CA -0.535 62.572 63.100 0.011 0.000 0.781 202 P CB 0.617 32.325 31.700 0.013 0.000 0.906 203 I N 1.471 122.050 120.570 0.015 0.000 2.769 203 I HA 0.099 4.268 4.170 -0.001 0.000 0.285 203 I C 1.005 177.134 176.117 0.021 0.000 1.173 203 I CA 0.363 61.673 61.300 0.017 0.000 1.389 203 I CB -0.805 37.206 38.000 0.019 0.000 1.404 203 I HN 0.341 nan 8.210 nan 0.000 0.544 204 A N 6.665 129.493 122.820 0.014 0.000 2.450 204 A HA 0.469 4.789 4.320 -0.001 0.000 0.255 204 A C 0.446 178.043 177.584 0.022 0.000 1.096 204 A CA -0.439 51.603 52.037 0.010 0.000 0.778 204 A CB 0.144 19.142 19.000 -0.004 0.000 1.031 204 A HN 0.703 nan 8.150 nan 0.000 0.494 205 R N 0.882 121.404 120.500 0.036 0.000 2.349 205 R HA 0.374 4.714 4.340 -0.001 0.000 0.299 205 R C 0.330 176.660 176.300 0.050 0.000 1.027 205 R CA -0.557 55.584 56.100 0.069 0.000 0.958 205 R CB 0.542 30.936 30.300 0.156 0.000 1.047 205 R HN 0.769 nan 8.270 nan 0.000 0.468 206 R N 3.480 124.011 120.500 0.052 0.000 2.484 206 R HA 0.036 4.375 4.340 -0.001 0.000 0.293 206 R C 0.572 176.911 176.300 0.065 0.000 1.023 206 R CA 1.019 57.143 56.100 0.040 0.000 1.037 206 R CB 0.522 30.841 30.300 0.031 0.000 0.951 206 R HN 0.848 nan 8.270 nan 0.000 0.418 207 A N 3.342 126.186 122.820 0.040 0.000 1.948 207 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 207 A C 2.066 179.710 177.584 0.100 0.000 1.177 207 A CA 2.093 54.162 52.037 0.054 0.000 0.636 207 A CB -0.943 18.067 19.000 0.016 0.000 0.815 207 A HN 0.954 nan 8.150 nan 0.000 0.449 208 S N -0.434 115.308 115.700 0.071 0.000 2.370 208 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 208 S C 1.727 176.391 174.600 0.107 0.000 1.033 208 S CA 1.636 59.878 58.200 0.071 0.000 1.011 208 S CB -0.557 62.661 63.200 0.030 0.000 0.852 208 S HN 0.276 nan 8.310 nan 0.000 0.457 209 L N 1.585 122.873 121.223 0.109 0.000 2.023 209 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 209 L C 2.758 179.760 176.870 0.221 0.000 1.073 209 L CA 1.873 56.805 54.840 0.153 0.000 0.745 209 L CB -1.112 41.012 42.059 0.108 0.000 0.900 209 L HN 0.452 nan 8.230 nan 0.000 0.435 210 H N 0.188 119.315 119.070 0.095 0.000 2.362 210 H HA -0.251 4.305 4.556 0.000 0.000 0.294 210 H C 2.464 177.836 175.328 0.073 0.000 1.113 210 H CA 2.245 58.337 56.048 0.073 0.000 1.253 210 H CB 0.218 30.007 29.762 0.044 0.000 1.363 210 H HN 0.201 nan 8.280 nan 0.000 0.494 211 R N -0.767 119.859 120.500 0.209 0.000 2.073 211 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 211 R C 2.543 178.898 176.300 0.091 0.000 1.134 211 R CA 1.637 57.820 56.100 0.139 0.000 0.952 211 R CB -0.463 29.923 30.300 0.143 0.000 0.850 211 R HN 0.311 nan 8.270 nan 0.000 0.433 212 F N 1.091 121.038 119.950 -0.005 0.000 2.171 212 F HA -0.138 4.389 4.527 -0.001 0.000 0.300 212 F C 1.637 177.411 175.800 -0.043 0.000 1.090 212 F CA 1.311 59.300 58.000 -0.018 0.000 1.293 212 F CB -0.115 38.881 39.000 -0.006 0.000 1.013 212 F HN -0.022 nan 8.300 nan 0.000 0.486 213 L N 0.022 121.180 121.223 -0.108 0.000 2.201 213 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 213 L C 2.207 178.899 176.870 -0.296 0.000 1.105 213 L CA 1.382 56.074 54.840 -0.246 0.000 0.775 213 L CB -0.646 41.360 42.059 -0.088 0.000 0.913 213 L HN 0.250 nan 8.230 nan 0.000 0.440 214 E N 0.053 120.102 120.200 -0.252 0.000 2.190 214 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 214 E C 1.796 178.286 176.600 -0.184 0.000 0.978 214 E CA 0.372 56.652 56.400 -0.199 0.000 0.839 214 E CB 0.154 29.756 29.700 -0.163 0.000 0.787 214 E HN 0.395 nan 8.360 nan 0.000 0.473 215 K N 0.835 121.114 120.400 -0.202 0.000 2.515 215 K HA -0.078 4.241 4.320 -0.001 0.000 0.196 215 K C 1.969 178.412 176.600 -0.263 0.000 1.038 215 K CA 0.332 56.511 56.287 -0.180 0.000 0.967 215 K CB 0.090 32.515 32.500 -0.125 0.000 0.780 215 K HN -0.012 nan 8.250 nan 0.000 0.483 216 R N 1.481 121.754 120.500 -0.377 0.000 2.048 216 R HA -0.011 4.329 4.340 -0.001 0.000 0.224 216 R C 0.493 176.671 176.300 -0.204 0.000 1.163 216 R CA 0.795 56.670 56.100 -0.375 0.000 0.956 216 R CB 0.277 30.292 30.300 -0.475 0.000 0.849 216 R HN -0.018 nan 8.270 nan 0.000 0.435 217 K N 0.000 120.297 120.400 -0.172 0.000 0.000 217 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 217 K CA 0.000 56.220 56.287 -0.111 0.000 0.000 217 K CB 0.000 32.442 32.500 -0.096 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000