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_V 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 0.003 0.000 0.976 200 E CB 0.000 29.702 29.700 0.004 0.000 0.812 201 L N 4.370 125.595 121.223 0.004 0.000 2.301 201 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 201 L C -2.114 174.759 176.870 0.005 0.000 1.022 201 L CA -1.715 53.127 54.840 0.003 0.000 0.854 201 L CB 0.724 42.785 42.059 0.002 0.000 1.226 201 L HN 0.227 nan 8.230 nan 0.000 0.429 202 P HA 0.261 nan 4.420 nan 0.000 0.276 202 P C -0.412 176.894 177.300 0.011 0.000 1.230 202 P CA -0.537 62.569 63.100 0.010 0.000 0.776 202 P CB 0.596 32.303 31.700 0.012 0.000 0.888 203 I N 1.527 122.106 120.570 0.015 0.000 2.769 203 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 203 I C 1.039 177.169 176.117 0.020 0.000 1.173 203 I CA 0.334 61.644 61.300 0.016 0.000 1.389 203 I CB -0.932 37.080 38.000 0.019 0.000 1.404 203 I HN 0.348 nan 8.210 nan 0.000 0.544 204 A N 6.632 129.460 122.820 0.013 0.000 2.477 204 A HA 0.413 4.733 4.320 -0.000 0.000 0.246 204 A C 0.499 178.097 177.584 0.022 0.000 1.078 204 A CA -0.365 51.678 52.037 0.009 0.000 0.770 204 A CB 0.104 19.101 19.000 -0.004 0.000 1.011 204 A HN 0.710 nan 8.150 nan 0.000 0.494 205 R N 0.817 121.338 120.500 0.036 0.000 2.349 205 R HA 0.388 4.728 4.340 -0.000 0.000 0.299 205 R C 0.305 176.637 176.300 0.052 0.000 1.027 205 R CA -0.601 55.541 56.100 0.070 0.000 0.958 205 R CB 0.594 30.986 30.300 0.154 0.000 1.047 205 R HN 0.773 nan 8.270 nan 0.000 0.468 206 R N 3.497 124.030 120.500 0.054 0.000 2.484 206 R HA 0.043 4.383 4.340 -0.000 0.000 0.293 206 R C 0.575 176.916 176.300 0.068 0.000 1.023 206 R CA 1.025 57.150 56.100 0.042 0.000 1.037 206 R CB 0.523 30.842 30.300 0.032 0.000 0.951 206 R HN 0.848 nan 8.270 nan 0.000 0.418 207 A N 3.366 126.211 122.820 0.042 0.000 1.948 207 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 207 A C 2.069 179.714 177.584 0.102 0.000 1.177 207 A CA 2.149 54.219 52.037 0.056 0.000 0.636 207 A CB -0.965 18.045 19.000 0.018 0.000 0.815 207 A HN 0.956 nan 8.150 nan 0.000 0.449 208 S N -0.445 115.298 115.700 0.072 0.000 2.370 208 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 208 S C 1.730 176.395 174.600 0.108 0.000 1.033 208 S CA 1.627 59.870 58.200 0.072 0.000 1.011 208 S CB -0.567 62.651 63.200 0.031 0.000 0.852 208 S HN 0.278 nan 8.310 nan 0.000 0.457 209 L N 1.632 122.922 121.223 0.110 0.000 2.023 209 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 209 L C 2.761 179.763 176.870 0.221 0.000 1.073 209 L CA 1.913 56.845 54.840 0.154 0.000 0.745 209 L CB -1.134 40.990 42.059 0.109 0.000 0.900 209 L HN 0.453 nan 8.230 nan 0.000 0.435 210 H N 0.178 119.306 119.070 0.096 0.000 2.362 210 H HA -0.253 4.303 4.556 0.000 0.000 0.294 210 H C 2.459 177.831 175.328 0.074 0.000 1.113 210 H CA 2.239 58.331 56.048 0.074 0.000 1.253 210 H CB 0.217 30.006 29.762 0.045 0.000 1.363 210 H HN 0.204 nan 8.280 nan 0.000 0.494 211 R N -0.780 119.842 120.500 0.203 0.000 2.075 211 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 211 R C 2.531 178.881 176.300 0.083 0.000 1.126 211 R CA 1.537 57.719 56.100 0.136 0.000 0.963 211 R CB -0.414 29.972 30.300 0.144 0.000 0.858 211 R HN 0.312 nan 8.270 nan 0.000 0.435 212 F N 1.022 120.966 119.950 -0.010 0.000 2.186 212 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 212 F C 1.610 177.382 175.800 -0.046 0.000 1.090 212 F CA 1.243 59.231 58.000 -0.020 0.000 1.307 212 F CB -0.110 38.886 39.000 -0.008 0.000 1.019 212 F HN -0.037 nan 8.300 nan 0.000 0.489 213 L N 0.096 121.248 121.223 -0.117 0.000 2.191 213 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 213 L C 2.170 178.860 176.870 -0.300 0.000 1.103 213 L CA 1.377 56.066 54.840 -0.252 0.000 0.769 213 L CB -0.651 41.354 42.059 -0.091 0.000 0.908 213 L HN 0.263 nan 8.230 nan 0.000 0.438 214 E N 0.023 120.067 120.200 -0.260 0.000 2.190 214 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 214 E C 1.789 178.276 176.600 -0.188 0.000 0.978 214 E CA 0.332 56.610 56.400 -0.204 0.000 0.839 214 E CB 0.163 29.763 29.700 -0.166 0.000 0.787 214 E HN 0.395 nan 8.360 nan 0.000 0.473 215 K N 0.857 121.132 120.400 -0.207 0.000 2.515 215 K HA -0.076 4.244 4.320 -0.000 0.000 0.196 215 K C 1.966 178.407 176.600 -0.267 0.000 1.038 215 K CA 0.326 56.502 56.287 -0.185 0.000 0.967 215 K CB 0.094 32.516 32.500 -0.131 0.000 0.780 215 K HN -0.010 nan 8.250 nan 0.000 0.483 216 R N 1.512 121.782 120.500 -0.382 0.000 2.048 216 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 216 R C 0.503 176.680 176.300 -0.205 0.000 1.163 216 R CA 0.810 56.684 56.100 -0.377 0.000 0.956 216 R CB 0.265 30.277 30.300 -0.480 0.000 0.849 216 R HN -0.019 nan 8.270 nan 0.000 0.435 217 K N 0.000 120.296 120.400 -0.173 0.000 0.000 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 217 K CA 0.000 56.220 56.287 -0.112 0.000 0.000 217 K CB 0.000 32.442 32.500 -0.097 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000