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 2ws7_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.815 175.800 0.026 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.006 39.000 0.010 0.000 1.145 2 V N -0.741 119.254 119.914 0.135 0.000 3.273 2 V HA 0.198 4.318 4.120 0.001 0.000 0.379 2 V C 1.103 177.225 176.094 0.048 0.000 1.256 2 V CA 0.717 63.078 62.300 0.101 0.000 1.455 2 V CB -1.389 30.497 31.823 0.105 0.000 1.247 2 V HN 0.372 nan 8.190 nan 0.000 0.469 3 N N 1.701 120.356 118.700 -0.074 0.000 2.084 3 N HA -0.231 4.510 4.740 0.001 0.000 0.190 3 N C 1.788 177.270 175.510 -0.047 0.000 1.030 3 N CA 1.674 54.674 53.050 -0.083 0.000 0.849 3 N CB -0.094 38.287 38.487 -0.176 0.000 1.012 3 N HN 0.738 nan 8.380 nan 0.000 0.423 4 Q N 0.500 120.265 119.800 -0.058 0.000 2.061 4 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 4 Q C 1.867 177.884 176.000 0.028 0.000 0.984 4 Q CA 1.431 57.223 55.803 -0.019 0.000 0.846 4 Q CB -0.826 27.903 28.738 -0.015 0.000 0.902 4 Q HN 0.508 nan 8.270 nan 0.000 0.421 5 H N 0.581 119.648 119.070 -0.006 0.000 2.423 5 H HA 0.025 4.582 4.556 0.001 0.000 0.297 5 H C 1.730 177.078 175.328 0.034 0.000 1.075 5 H CA 1.335 57.393 56.048 0.017 0.000 1.342 5 H CB 0.193 29.970 29.762 0.025 0.000 1.395 5 H HN 0.277 nan 8.280 nan 0.000 0.530 6 L N -0.659 120.618 121.223 0.091 0.000 2.049 6 L HA -0.155 4.186 4.340 0.001 0.000 0.203 6 L C 3.202 180.143 176.870 0.118 0.000 1.074 6 L CA 0.895 55.795 54.840 0.100 0.000 0.749 6 L CB -0.817 41.312 42.059 0.117 0.000 0.907 6 L HN 0.315 nan 8.230 nan 0.000 0.439 7 C N 1.059 120.385 119.300 0.043 0.000 2.376 7 C HA -0.194 4.266 4.460 0.001 0.000 0.275 7 C C 2.938 177.956 174.990 0.045 0.000 1.200 7 C CA 1.318 60.348 59.018 0.020 0.000 1.756 7 C CB -1.302 26.419 27.740 -0.031 0.000 2.050 7 C HN 0.668 nan 8.230 nan 0.000 0.460 8 G N -0.809 107.977 108.800 -0.023 0.000 2.475 8 G HA2 -0.288 3.672 3.960 0.001 0.000 0.220 8 G HA3 -0.288 3.672 3.960 0.001 0.000 0.220 8 G C 1.918 176.777 174.900 -0.068 0.000 1.125 8 G CA 1.390 46.456 45.100 -0.056 0.000 0.755 8 G HN 0.662 nan 8.290 nan 0.000 0.565 9 S N -0.387 115.253 115.700 -0.101 0.000 2.382 9 S HA -0.138 4.332 4.470 0.001 0.000 0.228 9 S C 2.098 176.635 174.600 -0.104 0.000 1.027 9 S CA 1.402 59.527 58.200 -0.125 0.000 0.991 9 S CB -0.450 62.660 63.200 -0.151 0.000 0.823 9 S HN 0.643 nan 8.310 nan 0.000 0.469 10 H N 0.189 119.228 119.070 -0.052 0.000 2.436 10 H HA 0.066 4.622 4.556 0.001 0.000 0.294 10 H C 2.225 177.541 175.328 -0.019 0.000 1.048 10 H CA 1.002 57.034 56.048 -0.027 0.000 1.353 10 H CB -0.237 29.512 29.762 -0.021 0.000 1.414 10 H HN 0.305 nan 8.280 nan 0.000 0.536 11 L N 1.943 123.227 121.223 0.100 0.000 1.970 11 L HA -0.158 4.183 4.340 0.001 0.000 0.212 11 L C 2.618 179.510 176.870 0.036 0.000 1.071 11 L CA 1.780 56.650 54.840 0.050 0.000 0.751 11 L CB -0.843 41.229 42.059 0.022 0.000 0.889 11 L HN 0.160 nan 8.230 nan 0.000 0.432 12 V N -2.489 117.433 119.914 0.013 0.000 2.568 12 V HA -0.171 3.950 4.120 0.001 0.000 0.253 12 V C 2.356 178.478 176.094 0.047 0.000 1.072 12 V CA 1.427 63.738 62.300 0.019 0.000 1.084 12 V CB -0.815 31.001 31.823 -0.011 0.000 0.676 12 V HN 0.375 nan 8.190 nan 0.000 0.469 13 E N 1.076 121.294 120.200 0.030 0.000 2.158 13 E HA 0.042 4.393 4.350 0.001 0.000 0.191 13 E C 2.399 179.061 176.600 0.103 0.000 0.982 13 E CA 1.466 57.903 56.400 0.061 0.000 0.823 13 E CB -0.394 29.305 29.700 -0.001 0.000 0.766 13 E HN 0.692 nan 8.360 nan 0.000 0.468 14 A N 1.207 124.072 122.820 0.075 0.000 1.898 14 A HA -0.109 4.211 4.320 0.001 0.000 0.216 14 A C 2.345 179.961 177.584 0.053 0.000 1.181 14 A CA 0.881 52.954 52.037 0.061 0.000 0.620 14 A CB -0.649 18.382 19.000 0.051 0.000 0.819 14 A HN 0.180 nan 8.150 nan 0.000 0.442 15 L N -1.965 119.295 121.223 0.060 0.000 2.083 15 L HA -0.200 4.140 4.340 0.001 0.000 0.209 15 L C 2.604 179.514 176.870 0.066 0.000 1.083 15 L CA 1.843 56.714 54.840 0.051 0.000 0.752 15 L CB -0.575 41.516 42.059 0.053 0.000 0.899 15 L HN 0.632 nan 8.230 nan 0.000 0.433 16 Y N 0.416 120.711 120.300 -0.008 0.000 2.145 16 Y HA -0.277 4.272 4.550 -0.001 0.000 0.286 16 Y C 2.427 178.323 175.900 -0.007 0.000 1.145 16 Y CA 1.358 59.452 58.100 -0.009 0.000 1.148 16 Y CB -0.283 38.169 38.460 -0.013 0.000 0.981 16 Y HN -0.008 nan 8.280 nan 0.000 0.507 17 L N -0.899 120.277 121.223 -0.078 0.000 1.990 17 L HA -0.292 4.049 4.340 0.001 0.000 0.213 17 L C 2.311 179.092 176.870 -0.148 0.000 1.072 17 L CA 2.044 56.807 54.840 -0.130 0.000 0.755 17 L CB -0.729 41.322 42.059 -0.013 0.000 0.889 17 L HN 0.213 nan 8.230 nan 0.000 0.432 18 V N -0.978 118.884 119.914 -0.086 0.000 2.358 18 V HA -0.276 3.844 4.120 0.001 0.000 0.246 18 V C 2.097 178.136 176.094 -0.092 0.000 1.047 18 V CA 1.618 63.877 62.300 -0.069 0.000 1.035 18 V CB -0.423 31.381 31.823 -0.032 0.000 0.658 18 V HN 0.582 nan 8.190 nan 0.000 0.452 19 C N 0.845 120.082 119.300 -0.106 0.000 2.578 19 C HA 0.568 5.029 4.460 0.001 0.000 0.285 19 C C 1.446 176.337 174.990 -0.164 0.000 1.297 19 C CA -0.507 58.453 59.018 -0.098 0.000 1.690 19 C CB -2.161 25.552 27.740 -0.046 0.000 1.773 19 C HN 0.794 nan 8.230 nan 0.000 0.594 20 G N 0.000 108.646 108.800 -0.256 0.000 0.000 20 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 20 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 20 G CA 0.000 44.933 45.100 -0.278 0.000 0.000 20 G HN 0.000 nan 8.290 nan 0.000 0.000