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 2jq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPLKQYWWRP SI 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 H HA 0.000 4.594 4.556 0.064 0.000 0.296 1 H C 0.000 175.370 175.328 0.070 0.000 0.993 1 H CA 0.000 56.084 56.048 0.060 0.000 1.023 1 H CB 0.000 29.800 29.762 0.064 0.000 1.292 2 P HA 0.045 4.492 4.420 0.044 0.000 0.293 2 P C 0.224 177.585 177.300 0.103 0.000 1.285 2 P CA -0.766 62.385 63.100 0.085 0.000 0.775 2 P CB 0.909 32.661 31.700 0.086 0.000 1.351 3 L N -5.841 115.386 121.223 0.006 0.000 2.737 3 L HA 0.339 4.619 4.340 -0.101 0.000 0.236 3 L C 0.672 177.829 176.870 0.479 0.000 1.219 3 L CA 0.426 55.207 54.840 -0.097 0.000 1.021 3 L CB -1.788 39.838 42.059 -0.721 0.000 1.291 3 L HN -0.015 8.217 8.230 0.003 0.000 0.470 4 K N -0.399 120.278 120.400 0.461 0.000 2.211 4 K HA -0.391 4.286 4.320 0.596 0.000 0.204 4 K C 1.714 178.649 176.600 0.558 0.000 1.047 4 K CA 2.366 58.938 56.287 0.476 0.000 0.935 4 K CB -1.085 31.519 32.500 0.174 0.000 0.728 4 K HN 0.092 8.423 8.250 0.308 0.104 0.452 5 Q N -2.384 117.713 119.800 0.495 0.000 2.403 5 Q HA -0.092 4.421 4.340 0.289 0.000 0.203 5 Q C 0.330 176.525 176.000 0.326 0.000 0.932 5 Q CA 0.090 56.098 55.803 0.343 0.000 0.945 5 Q CB -0.612 28.242 28.738 0.193 0.000 1.045 5 Q HN 0.087 8.633 8.270 0.514 0.032 0.511 6 Y N -4.436 116.022 120.300 0.263 0.000 2.500 6 Y HA 0.002 4.617 4.550 0.108 0.000 0.270 6 Y C 0.816 176.780 175.900 0.106 0.000 1.134 6 Y CA -0.000 58.165 58.100 0.109 0.000 1.293 6 Y CB 0.423 38.860 38.460 -0.038 0.000 1.063 6 Y HN -0.052 8.513 8.280 0.863 0.233 0.534 7 W N -0.242 121.210 121.300 0.254 0.000 1.670 7 W HA -0.013 4.754 4.660 0.178 0.000 0.472 7 W C 0.158 176.790 176.519 0.188 0.000 0.610 7 W CA 0.361 57.815 57.345 0.182 0.000 2.501 7 W CB -2.790 26.740 29.460 0.117 0.000 0.976 7 W HN -0.566 8.073 8.180 0.844 0.047 0.424 8 W N 1.939 123.332 121.300 0.156 0.000 2.465 8 W HA -0.301 4.416 4.660 0.096 0.000 0.268 8 W C 0.142 176.712 176.519 0.085 0.000 1.242 8 W CA 2.290 59.689 57.345 0.090 0.000 1.248 8 W CB 0.903 30.379 29.460 0.027 0.000 1.118 8 W HN 0.298 8.632 8.180 0.433 0.105 0.587 9 R N -9.539 110.977 120.500 0.027 0.000 1.502 9 R HA -0.080 4.230 4.340 -0.050 0.000 0.113 9 R C -1.989 174.292 176.300 -0.031 0.000 0.752 9 R CA 0.693 56.713 56.100 -0.134 0.000 3.236 9 R CB -2.428 27.576 30.300 -0.493 0.000 0.902 9 R HN -0.494 7.854 8.270 0.193 0.038 0.546 10 P HA 0.185 4.621 4.420 0.027 0.000 0.235 10 P C 0.163 177.468 177.300 0.009 0.000 1.177 10 P CA 1.528 64.665 63.100 0.061 0.000 0.785 10 P CB -0.335 31.460 31.700 0.158 0.000 0.885 11 S N -2.435 113.244 115.700 -0.035 0.000 2.465 11 S HA -0.215 4.129 4.470 -0.210 0.000 0.241 11 S C 0.620 175.113 174.600 -0.178 0.000 1.000 11 S CA 1.113 59.177 58.200 -0.227 0.000 0.964 11 S CB -0.262 62.587 63.200 -0.584 0.000 0.763 11 S HN 0.210 8.496 8.310 0.027 0.040 0.512 12 I N 0.000 120.555 120.570 -0.025 0.000 2.984 12 I HA 0.000 4.231 4.170 0.102 0.000 0.288 12 I CA 0.000 61.323 61.300 0.039 0.000 1.566 12 I CB 0.000 38.033 38.000 0.055 0.000 1.214 12 I HN 0.000 8.153 8.210 0.007 0.061 0.494