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_W 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 4.539 125.765 121.223 0.004 0.000 2.301 201 L HA 0.449 4.789 4.340 0.000 0.000 0.278 201 L C -2.089 174.784 176.870 0.006 0.000 1.022 201 L CA -1.709 53.133 54.840 0.003 0.000 0.854 201 L CB 0.666 42.726 42.059 0.002 0.000 1.226 201 L HN 0.241 nan 8.230 nan 0.000 0.429 202 P HA 0.256 nan 4.420 nan 0.000 0.275 202 P C -0.420 176.887 177.300 0.012 0.000 1.227 202 P CA -0.532 62.575 63.100 0.011 0.000 0.781 202 P CB 0.603 32.311 31.700 0.013 0.000 0.906 203 I N 1.366 121.946 120.570 0.016 0.000 2.769 203 I HA 0.110 4.281 4.170 0.000 0.000 0.285 203 I C 1.003 177.133 176.117 0.022 0.000 1.173 203 I CA 0.265 61.575 61.300 0.017 0.000 1.389 203 I CB -0.839 37.173 38.000 0.020 0.000 1.404 203 I HN 0.341 nan 8.210 nan 0.000 0.544 204 A N 6.613 129.441 122.820 0.014 0.000 2.454 204 A HA 0.402 4.722 4.320 0.000 0.000 0.260 204 A C 0.497 178.095 177.584 0.024 0.000 1.106 204 A CA -0.401 51.642 52.037 0.010 0.000 0.780 204 A CB 0.044 19.042 19.000 -0.003 0.000 1.044 204 A HN 0.698 nan 8.150 nan 0.000 0.498 205 R N 1.082 121.606 120.500 0.039 0.000 2.308 205 R HA 0.339 4.680 4.340 0.000 0.000 0.305 205 R C 0.398 176.731 176.300 0.055 0.000 1.053 205 R CA -0.494 55.650 56.100 0.073 0.000 0.957 205 R CB 0.461 30.858 30.300 0.161 0.000 1.022 205 R HN 0.768 nan 8.270 nan 0.000 0.461 206 R N 3.615 124.148 120.500 0.055 0.000 2.502 206 R HA 0.015 4.355 4.340 0.000 0.000 0.292 206 R C 0.610 176.952 176.300 0.070 0.000 0.998 206 R CA 1.029 57.154 56.100 0.043 0.000 1.056 206 R CB 0.487 30.807 30.300 0.034 0.000 0.939 206 R HN 0.848 nan 8.270 nan 0.000 0.411 207 A N 3.376 126.222 122.820 0.043 0.000 1.948 207 A HA -0.259 4.062 4.320 0.000 0.000 0.220 207 A C 2.076 179.722 177.584 0.104 0.000 1.177 207 A CA 2.145 54.216 52.037 0.056 0.000 0.636 207 A CB -0.954 18.056 19.000 0.018 0.000 0.815 207 A HN 0.958 nan 8.150 nan 0.000 0.449 208 S N -0.504 115.241 115.700 0.075 0.000 2.368 208 S HA -0.127 4.343 4.470 0.000 0.000 0.225 208 S C 1.723 176.390 174.600 0.112 0.000 1.030 208 S CA 1.604 59.848 58.200 0.075 0.000 0.999 208 S CB -0.541 62.679 63.200 0.033 0.000 0.844 208 S HN 0.279 nan 8.310 nan 0.000 0.459 209 L N 1.589 122.881 121.223 0.116 0.000 2.023 209 L HA 0.016 4.357 4.340 0.000 0.000 0.205 209 L C 2.758 179.761 176.870 0.222 0.000 1.073 209 L CA 1.845 56.783 54.840 0.164 0.000 0.745 209 L CB -1.106 41.024 42.059 0.118 0.000 0.900 209 L HN 0.449 nan 8.230 nan 0.000 0.435 210 H N 0.255 119.383 119.070 0.097 0.000 2.362 210 H HA -0.256 4.300 4.556 -0.000 0.000 0.294 210 H C 2.461 177.832 175.328 0.071 0.000 1.113 210 H CA 2.282 58.373 56.048 0.072 0.000 1.253 210 H CB 0.204 29.992 29.762 0.043 0.000 1.363 210 H HN 0.199 nan 8.280 nan 0.000 0.494 211 R N -0.788 119.832 120.500 0.199 0.000 2.073 211 R HA -0.149 4.191 4.340 0.000 0.000 0.234 211 R C 2.546 178.895 176.300 0.082 0.000 1.134 211 R CA 1.596 57.776 56.100 0.134 0.000 0.952 211 R CB -0.451 29.934 30.300 0.142 0.000 0.850 211 R HN 0.310 nan 8.270 nan 0.000 0.433 212 F N 1.084 121.030 119.950 -0.008 0.000 2.171 212 F HA -0.134 4.393 4.527 0.000 0.000 0.300 212 F C 1.636 177.409 175.800 -0.045 0.000 1.090 212 F CA 1.318 59.306 58.000 -0.019 0.000 1.293 212 F CB -0.138 38.857 39.000 -0.007 0.000 1.013 212 F HN -0.026 nan 8.300 nan 0.000 0.486 213 L N 0.028 121.150 121.223 -0.168 0.000 2.201 213 L HA -0.157 4.183 4.340 0.000 0.000 0.212 213 L C 2.225 178.906 176.870 -0.315 0.000 1.105 213 L CA 1.390 56.058 54.840 -0.286 0.000 0.775 213 L CB -0.655 41.337 42.059 -0.112 0.000 0.913 213 L HN 0.250 nan 8.230 nan 0.000 0.440 214 E N 0.083 120.124 120.200 -0.266 0.000 2.122 214 E HA -0.120 4.230 4.350 0.000 0.000 0.190 214 E C 1.827 178.315 176.600 -0.188 0.000 0.977 214 E CA 0.434 56.711 56.400 -0.205 0.000 0.820 214 E CB 0.135 29.737 29.700 -0.163 0.000 0.770 214 E HN 0.401 nan 8.360 nan 0.000 0.462 215 K N 0.839 121.116 120.400 -0.205 0.000 2.515 215 K HA -0.078 4.242 4.320 0.000 0.000 0.196 215 K C 1.995 178.439 176.600 -0.259 0.000 1.038 215 K CA 0.327 56.507 56.287 -0.178 0.000 0.967 215 K CB 0.081 32.510 32.500 -0.119 0.000 0.780 215 K HN -0.008 nan 8.250 nan 0.000 0.483 216 R N 1.552 121.824 120.500 -0.381 0.000 2.048 216 R HA -0.018 4.322 4.340 0.000 0.000 0.224 216 R C 0.507 176.684 176.300 -0.205 0.000 1.163 216 R CA 0.860 56.732 56.100 -0.379 0.000 0.956 216 R CB 0.263 30.265 30.300 -0.496 0.000 0.849 216 R HN -0.014 nan 8.270 nan 0.000 0.435 217 K N 0.000 120.295 120.400 -0.174 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 32.441 32.500 -0.099 0.000 0.000 217 K HN 0.000 nan 8.250 nan 0.000 0.000