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 1rgj_1_B DATA FIRST_RESID 1 DATA SEQUENCE FRYYESSLEP WDD 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 4.399 4.527 -0.213 0.000 0.279 1 F C 0.000 175.718 175.800 -0.136 0.000 0.967 1 F CA 0.000 57.868 58.000 -0.220 0.000 1.383 1 F CB 0.000 38.827 39.000 -0.289 0.000 1.145 2 R N -0.601 119.957 120.500 0.098 0.000 2.730 2 R HA 0.305 4.375 4.340 -0.449 0.000 0.228 2 R C -0.844 175.500 176.300 0.072 0.000 1.312 2 R CA -1.612 54.361 56.100 -0.211 0.000 1.093 2 R CB 1.237 31.265 30.300 -0.453 0.000 1.583 2 R HN -0.835 7.641 8.270 0.343 0.000 0.535 3 Y N -3.701 116.643 120.300 0.074 0.000 2.495 3 Y HA 0.112 4.649 4.550 0.154 0.105 0.293 3 Y C -0.367 175.632 175.900 0.165 0.000 1.186 3 Y CA -3.437 54.734 58.100 0.118 0.000 1.266 3 Y CB -1.293 37.197 38.460 0.050 0.000 1.101 3 Y HN 0.097 8.144 8.280 -0.387 0.000 0.517 4 Y N -0.981 119.385 120.300 0.111 0.000 3.039 4 Y HA -0.464 4.116 4.550 0.050 0.000 0.391 4 Y C 1.452 177.404 175.900 0.087 0.000 1.070 4 Y CA 1.017 59.163 58.100 0.075 0.000 1.535 4 Y CB -0.376 38.124 38.460 0.066 0.000 0.980 4 Y HN -0.435 7.822 8.280 0.108 0.088 0.561 5 E N 2.995 123.297 120.200 0.170 0.000 2.352 5 E HA -0.494 3.921 4.350 0.109 0.000 0.203 5 E C 0.731 177.408 176.600 0.129 0.000 1.024 5 E CA 3.192 59.666 56.400 0.123 0.000 0.842 5 E CB -0.179 29.571 29.700 0.084 0.000 0.753 5 E HN 0.591 9.017 8.360 0.109 0.000 0.508 6 S N -2.539 113.265 115.700 0.172 0.000 2.356 6 S HA -0.177 4.349 4.470 0.093 0.000 0.223 6 S C 0.263 174.925 174.600 0.103 0.000 1.032 6 S CA 1.775 60.049 58.200 0.123 0.000 1.005 6 S CB 0.365 63.633 63.200 0.113 0.000 0.867 6 S HN -0.118 8.269 8.310 0.252 0.075 0.449 7 S N -1.592 114.191 115.700 0.139 0.000 4.226 7 S HA 0.058 4.574 4.470 0.077 0.000 0.206 7 S C -2.146 172.540 174.600 0.144 0.000 1.207 7 S CA -0.045 58.219 58.200 0.107 0.000 1.174 7 S CB 1.070 64.318 63.200 0.080 0.000 1.984 7 S HN 0.025 8.370 8.310 0.202 0.086 0.668 8 L N -0.083 121.229 121.223 0.148 0.000 3.693 8 L HA 0.099 4.677 4.340 0.357 -0.024 0.357 8 L C -1.522 175.499 176.870 0.251 0.000 1.330 8 L CA 0.707 55.661 54.840 0.189 0.000 1.046 8 L CB 1.470 43.495 42.059 -0.057 0.000 1.407 8 L HN -0.026 8.277 8.230 0.122 0.000 0.614 9 E N 0.589 120.917 120.200 0.213 0.000 2.313 9 E HA 0.256 4.704 4.350 0.163 0.000 0.272 9 E C -1.411 175.311 176.600 0.204 0.000 1.038 9 E CA -3.102 53.403 56.400 0.175 0.000 0.863 9 E CB 0.297 30.064 29.700 0.111 0.000 1.060 9 E HN -0.349 8.124 8.360 0.189 0.000 0.402 10 P HA -0.018 4.375 4.420 0.080 0.075 0.238 10 P C -1.818 175.380 177.300 -0.170 0.000 1.714 10 P CA -0.368 62.755 63.100 0.037 0.000 0.908 10 P CB -1.368 30.370 31.700 0.062 0.000 1.893 11 W N 0.431 121.646 121.300 -0.143 0.000 1.179 11 W HA -0.056 4.397 4.660 -0.346 0.000 0.328 11 W C -1.947 174.284 176.519 -0.480 0.000 1.007 11 W CA 0.460 57.615 57.345 -0.317 0.000 0.812 11 W CB 1.122 30.412 29.460 -0.284 0.000 0.777 11 W HN 0.159 8.286 8.180 0.075 0.098 0.385 12 D N -1.286 118.586 120.400 -0.880 0.000 2.890 12 D HA -0.452 2.773 4.640 -2.358 0.000 0.226 12 D C -0.470 175.658 176.300 -0.286 0.000 1.207 12 D CA 0.573 53.840 54.000 -1.222 0.000 0.764 12 D CB -1.980 38.285 40.800 -0.892 0.000 0.948 12 D HN -0.053 7.566 8.370 -1.251 0.000 0.404 13 D N 0.000 120.372 120.400 -0.046 0.000 0.000 13 D HA 0.000 4.780 4.640 0.102 -0.079 0.000 13 D CA 0.000 54.025 54.000 0.042 0.000 0.000 13 D CB 0.000 40.824 40.800 0.039 0.000 0.000 13 D HN 0.000 8.410 8.370 0.067 0.000 0.000