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 2rfd_1_C DATA FIRST_RESID 346 DATA SEQUENCE MPPTQSFAPD PKYVSS 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 346 M HA 0.000 nan 4.480 nan 0.000 0.227 346 M C 0.000 176.301 176.300 0.001 0.000 1.140 346 M CA 0.000 55.300 55.300 0.000 0.000 0.988 346 M CB 0.000 32.602 32.600 0.003 0.000 1.302 347 P HA 0.292 nan 4.420 nan 0.000 0.271 347 P C -1.909 175.395 177.300 0.007 0.000 1.220 347 P CA -0.597 62.503 63.100 0.000 0.000 0.768 347 P CB 0.351 32.048 31.700 -0.005 0.000 0.848 348 P HA -0.137 nan 4.420 nan 0.000 0.218 348 P C 0.129 177.443 177.300 0.022 0.000 1.154 348 P CA 1.329 64.438 63.100 0.014 0.000 0.872 348 P CB 0.187 31.895 31.700 0.012 0.000 0.790 349 T N -0.365 114.203 114.554 0.022 0.000 2.912 349 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 349 T C -1.038 173.678 174.700 0.026 0.000 1.052 349 T CA -0.536 61.585 62.100 0.035 0.000 0.996 349 T CB 2.619 71.510 68.868 0.038 0.000 1.070 349 T HN 0.003 nan 8.240 nan 0.000 0.465 350 Q N 1.997 121.825 119.800 0.048 0.000 2.331 350 Q HA 0.581 4.921 4.340 -0.000 0.000 0.267 350 Q C -0.508 175.505 176.000 0.022 0.000 1.006 350 Q CA -0.723 55.079 55.803 -0.001 0.000 0.818 350 Q CB 1.158 29.886 28.738 -0.017 0.000 1.276 350 Q HN 0.801 nan 8.270 nan 0.000 0.450 351 S N 2.532 118.193 115.700 -0.064 0.000 2.592 351 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 351 S C -0.130 174.346 174.600 -0.207 0.000 1.326 351 S CA -0.437 57.744 58.200 -0.031 0.000 1.024 351 S CB 0.541 63.719 63.200 -0.036 0.000 0.921 351 S HN 0.648 nan 8.310 nan 0.000 0.527 352 F N -0.285 119.618 119.950 -0.079 0.000 2.838 352 F HA 0.448 4.975 4.527 -0.000 0.000 0.329 352 F C 1.181 176.955 175.800 -0.043 0.000 1.116 352 F CA -0.338 57.582 58.000 -0.133 0.000 1.155 352 F CB 0.026 38.837 39.000 -0.315 0.000 1.106 352 F HN 0.794 nan 8.300 nan 0.000 0.538 353 A N 1.530 124.414 122.820 0.107 0.000 2.366 353 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 353 A C -1.149 176.465 177.584 0.049 0.000 1.084 353 A CA -0.637 51.455 52.037 0.092 0.000 0.794 353 A CB -0.429 18.610 19.000 0.066 0.000 1.034 353 A HN 0.162 nan 8.150 nan 0.000 0.491 354 P HA 0.047 nan 4.420 nan 0.000 0.256 354 P C -0.332 177.028 177.300 0.101 0.000 1.384 354 P CA -0.251 62.891 63.100 0.070 0.000 0.879 354 P CB -0.085 31.642 31.700 0.046 0.000 1.403 355 D N 2.617 123.103 120.400 0.144 0.000 2.661 355 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 355 D C -1.301 175.113 176.300 0.191 0.000 1.196 355 D CA -0.821 53.300 54.000 0.202 0.000 0.881 355 D CB 1.095 42.095 40.800 0.334 0.000 1.141 355 D HN 0.093 nan 8.370 nan 0.000 0.530 356 P HA -0.137 nan 4.420 nan 0.000 0.221 356 P C 0.897 178.214 177.300 0.030 0.000 1.145 356 P CA 1.163 64.302 63.100 0.065 0.000 0.795 356 P CB 0.249 31.973 31.700 0.040 0.000 0.775 357 K N -2.081 118.339 120.400 0.033 0.000 2.228 357 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 357 K C 1.024 177.390 176.600 -0.389 0.000 1.051 357 K CA 1.158 57.334 56.287 -0.185 0.000 0.960 357 K CB -0.171 32.180 32.500 -0.248 0.000 0.743 357 K HN 0.291 nan 8.250 nan 0.000 0.458 358 Y N -0.547 119.747 120.300 -0.010 0.000 2.445 358 Y HA 0.177 4.727 4.550 0.000 0.000 0.247 358 Y C 0.175 176.077 175.900 0.004 0.000 1.129 358 Y CA -0.435 57.646 58.100 -0.033 0.000 1.251 358 Y CB 1.061 39.479 38.460 -0.070 0.000 1.176 358 Y HN -0.313 nan 8.280 nan 0.000 0.522 359 V N 1.826 121.826 119.914 0.143 0.000 2.350 359 V HA 0.281 4.401 4.120 -0.000 0.000 0.285 359 V C 0.055 176.178 176.094 0.048 0.000 1.014 359 V CA -1.157 61.202 62.300 0.097 0.000 0.831 359 V CB 1.063 32.948 31.823 0.103 0.000 1.000 359 V HN 0.281 nan 8.190 nan 0.000 0.433 360 S N 4.238 119.957 115.700 0.031 0.000 2.592 360 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 360 S C -0.039 174.571 174.600 0.016 0.000 1.326 360 S CA -0.271 57.937 58.200 0.013 0.000 1.024 360 S CB 1.709 64.912 63.200 0.005 0.000 0.921 360 S HN 0.729 nan 8.310 nan 0.000 0.527 361 S N 0.000 115.705 115.700 0.009 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.206 58.200 0.009 0.000 1.107 361 S CB 0.000 63.208 63.200 0.013 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517