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 3ffd_1_P DATA FIRST_RESID 14 DATA SEQUENCE SIQDLRRRFF LHHLIAEI 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.622 174.600 0.036 0.000 1.055 14 S CA 0.000 58.217 58.200 0.028 0.000 1.107 14 S CB 0.000 63.215 63.200 0.026 0.000 0.593 15 I N 2.400 122.986 120.570 0.027 0.000 2.142 15 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 15 I C 2.990 179.129 176.117 0.036 0.000 1.078 15 I CA 2.021 63.338 61.300 0.027 0.000 1.343 15 I CB -0.394 37.612 38.000 0.009 0.000 1.046 15 I HN 0.382 nan 8.210 nan 0.000 0.405 16 Q N 1.108 120.924 119.800 0.027 0.000 2.124 16 Q HA -0.291 4.049 4.340 -0.000 0.000 0.202 16 Q C 1.638 177.670 176.000 0.052 0.000 0.977 16 Q CA 2.274 58.095 55.803 0.029 0.000 0.850 16 Q CB -0.262 28.485 28.738 0.015 0.000 0.901 16 Q HN 0.522 nan 8.270 nan 0.000 0.429 17 D N -0.251 120.181 120.400 0.053 0.000 2.178 17 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 17 D C 1.955 178.314 176.300 0.098 0.000 0.980 17 D CA 0.811 54.849 54.000 0.063 0.000 0.842 17 D CB -0.032 40.796 40.800 0.047 0.000 0.948 17 D HN 0.259 nan 8.370 nan 0.000 0.472 18 L N 0.257 121.553 121.223 0.122 0.000 2.131 18 L HA 0.124 4.463 4.340 -0.000 0.000 0.206 18 L C 2.136 179.195 176.870 0.316 0.000 1.087 18 L CA 1.247 56.218 54.840 0.219 0.000 0.767 18 L CB -0.257 41.928 42.059 0.210 0.000 0.917 18 L HN -0.101 nan 8.230 nan 0.000 0.441 19 R N -0.757 119.855 120.500 0.187 0.000 2.096 19 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 19 R C 2.386 178.829 176.300 0.238 0.000 1.127 19 R CA 1.491 57.697 56.100 0.176 0.000 0.968 19 R CB -0.387 29.948 30.300 0.058 0.000 0.861 19 R HN 0.365 nan 8.270 nan 0.000 0.440 20 R N 1.098 121.707 120.500 0.181 0.000 2.070 20 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 20 R C 2.216 178.645 176.300 0.215 0.000 1.137 20 R CA 1.535 57.746 56.100 0.185 0.000 0.945 20 R CB -0.037 30.333 30.300 0.118 0.000 0.845 20 R HN 0.107 nan 8.270 nan 0.000 0.430 21 R N -0.654 119.941 120.500 0.158 0.000 2.080 21 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 21 R C 2.281 178.626 176.300 0.074 0.000 1.137 21 R CA 2.015 58.153 56.100 0.063 0.000 0.943 21 R CB -0.467 29.807 30.300 -0.043 0.000 0.846 21 R HN 0.212 nan 8.270 nan 0.000 0.431 22 F N -0.341 119.689 119.950 0.134 0.000 2.126 22 F HA -0.247 4.280 4.527 -0.001 0.000 0.299 22 F C 2.177 178.124 175.800 0.246 0.000 1.096 22 F CA 1.373 59.474 58.000 0.169 0.000 1.255 22 F CB -0.442 38.633 39.000 0.126 0.000 0.997 22 F HN -0.009 nan 8.300 nan 0.000 0.479 23 F N 0.429 120.538 119.950 0.265 0.000 2.134 23 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 23 F C 2.002 177.922 175.800 0.199 0.000 1.097 23 F CA 1.401 59.522 58.000 0.202 0.000 1.264 23 F CB -0.631 38.446 39.000 0.128 0.000 1.001 23 F HN -0.152 nan 8.300 nan 0.000 0.479 24 L N -0.692 120.617 121.223 0.145 0.000 2.083 24 L HA -0.269 4.070 4.340 -0.000 0.000 0.209 24 L C 2.738 179.589 176.870 -0.030 0.000 1.083 24 L CA 1.734 56.577 54.840 0.004 0.000 0.752 24 L CB -1.003 41.099 42.059 0.072 0.000 0.899 24 L HN 0.294 nan 8.230 nan 0.000 0.433 25 H N -0.865 118.180 119.070 -0.042 0.000 2.357 25 H HA -0.243 4.313 4.556 -0.000 0.000 0.301 25 H C 2.323 177.629 175.328 -0.037 0.000 1.082 25 H CA 2.082 58.096 56.048 -0.056 0.000 1.342 25 H CB 0.150 29.861 29.762 -0.084 0.000 1.389 25 H HN 0.465 nan 8.280 nan 0.000 0.511 26 H N 0.606 119.590 119.070 -0.143 0.000 2.387 26 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 26 H C 2.460 177.609 175.328 -0.298 0.000 1.099 26 H CA 1.727 57.659 56.048 -0.192 0.000 1.315 26 H CB -0.394 29.325 29.762 -0.072 0.000 1.380 26 H HN 0.285 nan 8.280 nan 0.000 0.513 27 L N -0.399 120.533 121.223 -0.485 0.000 2.131 27 L HA -0.119 4.220 4.340 -0.000 0.000 0.210 27 L C 2.319 178.972 176.870 -0.362 0.000 1.092 27 L CA 1.044 55.587 54.840 -0.495 0.000 0.759 27 L CB -0.243 41.565 42.059 -0.419 0.000 0.903 27 L HN 0.381 nan 8.230 nan 0.000 0.435 28 I N -0.531 119.846 120.570 -0.322 0.000 2.206 28 I HA -0.160 4.009 4.170 -0.000 0.000 0.239 28 I C 2.525 178.468 176.117 -0.291 0.000 1.078 28 I CA 1.188 62.333 61.300 -0.259 0.000 1.367 28 I CB -0.233 37.641 38.000 -0.210 0.000 1.078 28 I HN 0.107 nan 8.210 nan 0.000 0.413 29 A N -0.591 121.983 122.820 -0.409 0.000 2.178 29 A HA 0.001 4.320 4.320 -0.000 0.000 0.211 29 A C 0.667 178.095 177.584 -0.261 0.000 1.157 29 A CA 0.118 51.950 52.037 -0.340 0.000 0.780 29 A CB -0.266 18.451 19.000 -0.472 0.000 0.828 29 A HN 0.507 nan 8.150 nan 0.000 0.476 30 E N 0.177 120.162 120.200 -0.358 0.000 2.252 30 E HA -0.162 4.187 4.350 -0.000 0.000 0.199 30 E C -0.395 176.152 176.600 -0.087 0.000 1.352 30 E CA 0.218 56.414 56.400 -0.340 0.000 0.682 30 E CB -1.445 28.122 29.700 -0.223 0.000 1.142 30 E HN 0.463 nan 8.360 nan 0.000 0.367 31 I N 0.000 120.617 120.570 0.078 0.000 0.000 31 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 31 I CA 0.000 61.408 61.300 0.180 0.000 0.000 31 I CB 0.000 38.162 38.000 0.270 0.000 0.000 31 I HN 0.000 nan 8.210 nan 0.000 0.000