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 2ww7_1_C DATA FIRST_RESID 3 DATA SEQUENCE IPEAPRDXQA YVRKXXEWVL LSTFL 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 3 I HA 0.000 4.126 4.170 -0.073 0.000 0.288 3 I C 0.000 176.161 176.117 0.073 0.000 1.063 3 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 3 I CB 0.000 37.937 38.000 -0.106 0.000 1.214 4 P HA 0.268 4.759 4.420 0.119 0.000 0.280 4 P C -0.653 176.840 177.300 0.321 0.000 1.272 4 P CA -0.579 62.629 63.100 0.181 0.000 0.819 4 P CB 1.004 32.791 31.700 0.146 0.000 1.122 5 E N -0.655 119.636 120.200 0.152 0.000 2.437 5 E HA -0.189 4.180 4.350 0.031 0.000 0.263 5 E C -0.237 176.294 176.600 -0.115 0.000 1.030 5 E CA 0.476 56.892 56.400 0.027 0.000 0.934 5 E CB 0.480 30.160 29.700 -0.033 0.000 0.943 5 E HN 0.237 8.657 8.360 0.100 0.000 0.444 6 A N 4.159 126.632 122.820 -0.578 0.000 2.386 6 A HA 0.019 3.528 4.320 -1.352 0.000 0.246 6 A C -1.996 175.274 177.584 -0.523 0.000 1.089 6 A CA -1.023 50.391 52.037 -1.037 0.000 0.790 6 A CB -0.851 17.322 19.000 -1.379 0.000 1.042 6 A HN 0.160 7.953 8.150 -0.595 0.000 0.497 7 P HA -0.103 4.213 4.420 -0.174 0.000 0.265 7 P C -0.651 176.564 177.300 -0.140 0.000 1.187 7 P CA 0.346 63.298 63.100 -0.247 0.000 0.766 7 P CB 0.481 32.068 31.700 -0.189 0.000 0.820 8 R N 3.292 123.746 120.500 -0.077 0.000 4.138 8 R HA -0.023 4.283 4.340 -0.056 0.000 0.206 8 R C -0.802 175.492 176.300 -0.011 0.000 1.667 8 R CA 0.198 56.270 56.100 -0.046 0.000 1.481 8 R CB -1.353 28.924 30.300 -0.038 0.000 1.388 8 R HN 0.415 8.645 8.270 -0.067 0.000 0.776 12 A N 1.626 124.357 122.820 -0.148 0.000 2.363 12 A HA 0.305 4.619 4.320 -0.011 0.000 0.270 12 A C -1.659 175.785 177.584 -0.232 0.000 1.121 12 A CA -0.053 51.928 52.037 -0.093 0.000 0.800 12 A CB 0.792 19.765 19.000 -0.046 0.000 1.052 12 A HN 0.300 8.364 8.150 -0.143 0.000 0.493 13 Y N 0.279 120.573 120.300 -0.010 0.000 2.536 13 Y HA 0.665 5.465 4.550 0.152 -0.159 0.347 13 Y C -0.055 175.974 175.900 0.215 0.000 1.000 13 Y CA -1.658 56.504 58.100 0.103 0.000 1.051 13 Y CB 3.739 42.227 38.460 0.046 0.000 1.259 13 Y HN -0.042 8.342 8.280 0.172 0.000 0.468 14 V N -1.963 118.232 119.914 0.467 0.000 3.177 14 V HA 0.651 4.992 4.120 0.368 0.000 0.319 14 V C -2.055 174.302 176.094 0.438 0.000 1.125 14 V CA -3.200 59.325 62.300 0.374 0.000 1.029 14 V CB 3.700 35.604 31.823 0.134 0.000 1.119 14 V HN 0.839 9.307 8.190 0.464 0.000 0.452 15 R N 1.502 122.111 120.500 0.182 0.000 2.393 15 R HA 0.841 5.420 4.340 -0.128 -0.317 0.310 15 R C -1.068 175.212 176.300 -0.033 0.000 0.968 15 R CA -1.181 54.883 56.100 -0.061 0.000 0.867 15 R CB 1.728 31.867 30.300 -0.268 0.000 1.124 15 R HN 0.276 8.623 8.270 0.130 0.000 0.450 20 W N -0.077 121.236 121.300 0.022 0.000 2.338 20 W HA 0.367 5.251 4.660 0.104 -0.161 0.307 20 W C -0.246 176.421 176.519 0.248 0.000 1.167 20 W CA -0.587 56.799 57.345 0.068 0.000 1.208 20 W CB 1.215 30.557 29.460 -0.196 0.000 1.228 20 W HN 0.170 8.426 8.180 0.128 0.000 0.499 21 V N 2.985 123.276 119.914 0.627 0.000 2.604 21 V HA 0.262 4.633 4.120 0.418 0.000 0.305 21 V C -1.146 175.202 176.094 0.422 0.000 1.043 21 V CA -2.315 60.272 62.300 0.478 0.000 0.888 21 V CB 3.449 35.489 31.823 0.362 0.000 0.995 21 V HN 0.666 9.237 8.190 0.635 0.000 0.429 22 L N 5.454 126.754 121.223 0.128 0.000 2.499 22 L HA -0.045 4.066 4.340 -0.608 -0.135 0.273 22 L C 1.841 178.735 176.870 0.040 0.000 1.195 22 L CA 0.709 55.421 54.840 -0.214 0.000 0.882 22 L CB 0.228 42.142 42.059 -0.240 0.000 1.133 22 L HN 0.190 8.502 8.230 0.137 0.000 0.483 23 L N 5.706 126.941 121.223 0.020 0.000 2.127 23 L HA -0.272 4.285 4.340 0.362 0.000 0.211 23 L C 1.078 178.032 176.870 0.141 0.000 1.089 23 L CA 2.854 57.797 54.840 0.172 0.000 0.757 23 L CB 0.071 42.169 42.059 0.065 0.000 0.899 23 L HN 0.392 8.554 8.230 -0.114 0.000 0.434 24 S N -2.882 112.815 115.700 -0.005 0.000 2.507 24 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 24 S C 1.114 175.673 174.600 -0.068 0.000 0.988 24 S CA 2.689 60.872 58.200 -0.029 0.000 0.944 24 S CB -0.529 62.633 63.200 -0.065 0.000 0.762 24 S HN 0.326 8.584 8.310 -0.069 0.011 0.526 25 T N 0.955 115.425 114.554 -0.140 0.000 3.085 25 T HA -0.120 4.086 4.350 -0.239 0.000 0.263 25 T C 0.420 174.822 174.700 -0.497 0.000 1.127 25 T CA 1.970 63.874 62.100 -0.326 0.000 1.103 25 T CB 0.371 68.997 68.868 -0.403 0.000 0.921 25 T HN -0.336 7.701 8.240 -0.117 0.133 0.510 26 F N -0.282 119.663 119.950 -0.008 0.000 2.453 26 F HA 0.062 4.590 4.527 0.001 0.000 0.284 26 F C 0.033 175.830 175.800 -0.005 0.000 1.065 26 F CA 1.595 59.594 58.000 -0.002 0.000 1.411 26 F CB 1.324 40.327 39.000 0.005 0.000 1.131 26 F HN -0.520 7.688 8.300 0.084 0.142 0.582 27 L N 0.000 121.318 121.223 0.159 0.000 0.000 27 L HA 0.000 4.391 4.340 0.085 0.000 0.000 27 L CA 0.000 54.892 54.840 0.087 0.000 0.000 27 L CB 0.000 42.103 42.059 0.073 0.000 0.000 27 L HN 0.000 8.322 8.230 0.154 0.000 0.000