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_S 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 4.420 125.645 121.223 0.004 0.000 2.301 201 L HA 0.449 4.789 4.340 0.000 0.000 0.278 201 L C -2.090 174.783 176.870 0.005 0.000 1.022 201 L CA -1.721 53.121 54.840 0.003 0.000 0.854 201 L CB 0.651 42.712 42.059 0.002 0.000 1.226 201 L HN 0.232 nan 8.230 nan 0.000 0.429 202 P HA 0.244 nan 4.420 nan 0.000 0.275 202 P C -0.416 176.891 177.300 0.011 0.000 1.227 202 P CA -0.518 62.589 63.100 0.010 0.000 0.781 202 P CB 0.580 32.287 31.700 0.012 0.000 0.906 203 I N 1.465 122.044 120.570 0.015 0.000 2.769 203 I HA 0.103 4.273 4.170 0.000 0.000 0.285 203 I C 1.019 177.149 176.117 0.021 0.000 1.173 203 I CA 0.280 61.590 61.300 0.017 0.000 1.389 203 I CB -0.844 37.167 38.000 0.019 0.000 1.404 203 I HN 0.344 nan 8.210 nan 0.000 0.544 204 A N 6.602 129.431 122.820 0.013 0.000 2.488 204 A HA 0.406 4.726 4.320 0.000 0.000 0.249 204 A C 0.493 178.091 177.584 0.023 0.000 1.083 204 A CA -0.378 51.665 52.037 0.010 0.000 0.768 204 A CB 0.074 19.072 19.000 -0.003 0.000 1.017 204 A HN 0.703 nan 8.150 nan 0.000 0.496 205 R N 0.961 121.483 120.500 0.037 0.000 2.349 205 R HA 0.362 4.702 4.340 0.000 0.000 0.299 205 R C 0.361 176.693 176.300 0.053 0.000 1.027 205 R CA -0.543 55.599 56.100 0.071 0.000 0.958 205 R CB 0.521 30.915 30.300 0.157 0.000 1.047 205 R HN 0.772 nan 8.270 nan 0.000 0.468 206 R N 3.568 124.100 120.500 0.053 0.000 2.502 206 R HA 0.017 4.357 4.340 0.000 0.000 0.292 206 R C 0.606 176.946 176.300 0.067 0.000 0.998 206 R CA 1.026 57.151 56.100 0.042 0.000 1.056 206 R CB 0.493 30.813 30.300 0.032 0.000 0.939 206 R HN 0.852 nan 8.270 nan 0.000 0.411 207 A N 3.407 126.252 122.820 0.042 0.000 1.917 207 A HA -0.263 4.057 4.320 0.000 0.000 0.219 207 A C 2.095 179.741 177.584 0.103 0.000 1.182 207 A CA 2.154 54.225 52.037 0.056 0.000 0.633 207 A CB -0.996 18.015 19.000 0.018 0.000 0.819 207 A HN 0.964 nan 8.150 nan 0.000 0.448 208 S N -0.364 115.380 115.700 0.074 0.000 2.370 208 S HA -0.161 4.309 4.470 0.000 0.000 0.226 208 S C 1.734 176.401 174.600 0.111 0.000 1.033 208 S CA 1.679 59.923 58.200 0.074 0.000 1.011 208 S CB -0.609 62.611 63.200 0.034 0.000 0.852 208 S HN 0.278 nan 8.310 nan 0.000 0.457 209 L N 1.672 122.962 121.223 0.112 0.000 2.023 209 L HA -0.013 4.327 4.340 0.000 0.000 0.205 209 L C 2.777 179.777 176.870 0.217 0.000 1.073 209 L CA 1.973 56.908 54.840 0.158 0.000 0.745 209 L CB -1.167 40.959 42.059 0.112 0.000 0.900 209 L HN 0.461 nan 8.230 nan 0.000 0.435 210 H N 0.152 119.279 119.070 0.095 0.000 2.362 210 H HA -0.244 4.312 4.556 -0.000 0.000 0.294 210 H C 2.470 177.840 175.328 0.069 0.000 1.113 210 H CA 2.207 58.298 56.048 0.071 0.000 1.253 210 H CB 0.220 30.008 29.762 0.043 0.000 1.363 210 H HN 0.207 nan 8.280 nan 0.000 0.494 211 R N -0.750 119.872 120.500 0.204 0.000 2.073 211 R HA -0.149 4.191 4.340 0.000 0.000 0.234 211 R C 2.542 178.889 176.300 0.078 0.000 1.134 211 R CA 1.602 57.782 56.100 0.134 0.000 0.952 211 R CB -0.483 29.902 30.300 0.141 0.000 0.850 211 R HN 0.307 nan 8.270 nan 0.000 0.433 212 F N 1.206 121.152 119.950 -0.007 0.000 2.161 212 F HA -0.163 4.364 4.527 0.000 0.000 0.300 212 F C 1.642 177.415 175.800 -0.045 0.000 1.089 212 F CA 1.381 59.370 58.000 -0.019 0.000 1.282 212 F CB -0.139 38.857 39.000 -0.007 0.000 1.010 212 F HN -0.013 nan 8.300 nan 0.000 0.485 213 L N -0.013 121.124 121.223 -0.143 0.000 2.201 213 L HA -0.151 4.189 4.340 0.000 0.000 0.212 213 L C 2.212 178.899 176.870 -0.304 0.000 1.105 213 L CA 1.354 56.036 54.840 -0.263 0.000 0.775 213 L CB -0.650 41.349 42.059 -0.100 0.000 0.913 213 L HN 0.251 nan 8.230 nan 0.000 0.440 214 E N 0.075 120.117 120.200 -0.264 0.000 2.190 214 E HA -0.109 4.241 4.350 0.000 0.000 0.191 214 E C 1.806 178.292 176.600 -0.188 0.000 0.978 214 E CA 0.364 56.641 56.400 -0.206 0.000 0.839 214 E CB 0.154 29.753 29.700 -0.168 0.000 0.787 214 E HN 0.394 nan 8.360 nan 0.000 0.473 215 K N 0.857 121.132 120.400 -0.208 0.000 2.515 215 K HA -0.086 4.234 4.320 0.000 0.000 0.196 215 K C 1.985 178.426 176.600 -0.265 0.000 1.038 215 K CA 0.358 56.534 56.287 -0.185 0.000 0.967 215 K CB 0.077 32.498 32.500 -0.131 0.000 0.780 215 K HN -0.009 nan 8.250 nan 0.000 0.483 216 R N 1.529 121.801 120.500 -0.381 0.000 2.048 216 R HA -0.016 4.324 4.340 0.000 0.000 0.224 216 R C 0.503 176.681 176.300 -0.202 0.000 1.163 216 R CA 0.846 56.721 56.100 -0.375 0.000 0.956 216 R CB 0.266 30.279 30.300 -0.478 0.000 0.849 216 R HN -0.015 nan 8.270 nan 0.000 0.435 217 K N 0.000 120.297 120.400 -0.171 0.000 0.000 217 K HA 0.000 4.320 4.320 0.000 0.000 0.000 217 K CA 0.000 56.221 56.287 -0.110 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