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_U 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 4.456 125.681 121.223 0.003 0.000 2.301 201 L HA 0.451 4.791 4.340 0.000 0.000 0.278 201 L C -2.099 174.774 176.870 0.005 0.000 1.022 201 L CA -1.721 53.120 54.840 0.003 0.000 0.854 201 L CB 0.694 42.754 42.059 0.002 0.000 1.226 201 L HN 0.237 nan 8.230 nan 0.000 0.429 202 P HA 0.249 nan 4.420 nan 0.000 0.275 202 P C -0.404 176.903 177.300 0.011 0.000 1.227 202 P CA -0.520 62.587 63.100 0.010 0.000 0.781 202 P CB 0.582 32.289 31.700 0.012 0.000 0.906 203 I N 1.508 122.086 120.570 0.015 0.000 2.769 203 I HA 0.089 4.260 4.170 0.000 0.000 0.285 203 I C 1.028 177.157 176.117 0.020 0.000 1.173 203 I CA 0.342 61.652 61.300 0.016 0.000 1.389 203 I CB -0.867 37.144 38.000 0.019 0.000 1.404 203 I HN 0.346 nan 8.210 nan 0.000 0.544 204 A N 6.632 129.460 122.820 0.012 0.000 2.450 204 A HA 0.437 4.757 4.320 0.000 0.000 0.255 204 A C 0.476 178.073 177.584 0.021 0.000 1.096 204 A CA -0.397 51.644 52.037 0.008 0.000 0.778 204 A CB 0.125 19.123 19.000 -0.004 0.000 1.031 204 A HN 0.708 nan 8.150 nan 0.000 0.494 205 R N 0.861 121.381 120.500 0.033 0.000 2.349 205 R HA 0.381 4.721 4.340 0.000 0.000 0.299 205 R C 0.315 176.645 176.300 0.049 0.000 1.027 205 R CA -0.587 55.554 56.100 0.068 0.000 0.958 205 R CB 0.563 30.954 30.300 0.152 0.000 1.047 205 R HN 0.765 nan 8.270 nan 0.000 0.468 206 R N 3.536 124.067 120.500 0.052 0.000 2.502 206 R HA 0.026 4.366 4.340 0.000 0.000 0.292 206 R C 0.588 176.928 176.300 0.067 0.000 0.998 206 R CA 1.032 57.157 56.100 0.041 0.000 1.056 206 R CB 0.460 30.779 30.300 0.032 0.000 0.939 206 R HN 0.851 nan 8.270 nan 0.000 0.411 207 A N 3.365 126.210 122.820 0.042 0.000 1.948 207 A HA -0.260 4.060 4.320 0.000 0.000 0.220 207 A C 2.058 179.703 177.584 0.103 0.000 1.177 207 A CA 2.152 54.223 52.037 0.056 0.000 0.636 207 A CB -0.927 18.084 19.000 0.018 0.000 0.815 207 A HN 0.949 nan 8.150 nan 0.000 0.449 208 S N -0.543 115.201 115.700 0.074 0.000 2.382 208 S HA -0.119 4.351 4.470 0.000 0.000 0.228 208 S C 1.717 176.383 174.600 0.111 0.000 1.027 208 S CA 1.573 59.817 58.200 0.074 0.000 0.991 208 S CB -0.523 62.697 63.200 0.033 0.000 0.823 208 S HN 0.277 nan 8.310 nan 0.000 0.469 209 L N 1.594 122.886 121.223 0.114 0.000 2.023 209 L HA 0.018 4.358 4.340 0.000 0.000 0.205 209 L C 2.747 179.751 176.870 0.223 0.000 1.073 209 L CA 1.840 56.775 54.840 0.158 0.000 0.745 209 L CB -1.102 41.024 42.059 0.111 0.000 0.900 209 L HN 0.446 nan 8.230 nan 0.000 0.435 210 H N 0.172 119.300 119.070 0.096 0.000 2.362 210 H HA -0.250 4.306 4.556 0.000 0.000 0.294 210 H C 2.458 177.829 175.328 0.072 0.000 1.113 210 H CA 2.227 58.319 56.048 0.073 0.000 1.253 210 H CB 0.231 30.019 29.762 0.044 0.000 1.363 210 H HN 0.202 nan 8.280 nan 0.000 0.494 211 R N -0.762 119.857 120.500 0.199 0.000 2.073 211 R HA -0.145 4.195 4.340 0.000 0.000 0.234 211 R C 2.537 178.883 176.300 0.078 0.000 1.134 211 R CA 1.563 57.741 56.100 0.130 0.000 0.952 211 R CB -0.442 29.943 30.300 0.140 0.000 0.850 211 R HN 0.306 nan 8.270 nan 0.000 0.433 212 F N 1.116 121.061 119.950 -0.009 0.000 2.171 212 F HA -0.140 4.387 4.527 0.000 0.000 0.300 212 F C 1.624 177.397 175.800 -0.045 0.000 1.090 212 F CA 1.344 59.332 58.000 -0.020 0.000 1.293 212 F CB -0.131 38.865 39.000 -0.007 0.000 1.013 212 F HN -0.028 nan 8.300 nan 0.000 0.486 213 L N 0.026 121.160 121.223 -0.148 0.000 2.201 213 L HA -0.148 4.192 4.340 0.000 0.000 0.212 213 L C 2.188 178.877 176.870 -0.303 0.000 1.105 213 L CA 1.312 55.992 54.840 -0.267 0.000 0.775 213 L CB -0.655 41.347 42.059 -0.094 0.000 0.913 213 L HN 0.258 nan 8.230 nan 0.000 0.440 214 E N 0.112 120.153 120.200 -0.264 0.000 2.140 214 E HA -0.107 4.243 4.350 0.000 0.000 0.191 214 E C 1.770 178.256 176.600 -0.191 0.000 0.973 214 E CA 0.366 56.642 56.400 -0.207 0.000 0.829 214 E CB 0.150 29.747 29.700 -0.171 0.000 0.781 214 E HN 0.396 nan 8.360 nan 0.000 0.466 215 K N 0.859 121.133 120.400 -0.210 0.000 2.574 215 K HA -0.079 4.241 4.320 0.000 0.000 0.193 215 K C 1.960 178.401 176.600 -0.266 0.000 1.035 215 K CA 0.332 56.507 56.287 -0.187 0.000 0.982 215 K CB 0.091 32.511 32.500 -0.134 0.000 0.795 215 K HN -0.011 nan 8.250 nan 0.000 0.491 216 R N 1.467 121.742 120.500 -0.375 0.000 2.048 216 R HA -0.007 4.333 4.340 0.000 0.000 0.224 216 R C 0.483 176.662 176.300 -0.201 0.000 1.163 216 R CA 0.735 56.613 56.100 -0.369 0.000 0.956 216 R CB 0.287 30.304 30.300 -0.472 0.000 0.849 216 R HN -0.021 nan 8.270 nan 0.000 0.435 217 K N 0.000 120.298 120.400 -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 -0.111 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