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 2kqf_1_B DATA FIRST_RESID 101 DATA SEQUENCE SWESHKSGGE TRL 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 101 S HA 0.000 4.540 4.470 0.117 0.000 0.327 101 S C 0.000 174.757 174.600 0.262 0.000 1.055 101 S CA 0.000 58.285 58.200 0.141 0.000 1.107 101 S CB 0.000 63.273 63.200 0.122 0.000 0.593 102 W N 2.983 124.292 121.300 0.016 0.000 3.080 102 W HA -0.100 4.583 4.660 0.039 0.000 0.456 102 W C -1.659 174.909 176.519 0.081 0.000 1.850 102 W CA 0.300 57.660 57.345 0.024 0.000 0.460 102 W CB 0.050 29.486 29.460 -0.039 0.000 2.859 102 W HN 0.386 8.688 8.180 0.204 0.000 0.417 103 E N 4.829 125.003 120.200 -0.044 0.000 2.714 103 E HA -0.069 4.444 4.350 0.271 0.000 0.240 103 E C -0.969 175.617 176.600 -0.023 0.000 1.102 103 E CA 0.275 56.731 56.400 0.093 0.000 1.758 103 E CB 0.379 30.107 29.700 0.046 0.000 2.849 103 E HN 0.101 8.284 8.360 -0.294 0.000 1.071 104 S N 1.437 117.036 115.700 -0.168 0.000 2.851 104 S HA 0.074 4.429 4.470 -0.193 0.000 0.227 104 S C -0.104 174.326 174.600 -0.283 0.000 0.958 104 S CA 1.017 59.090 58.200 -0.212 0.000 0.990 104 S CB -1.009 62.089 63.200 -0.170 0.000 0.790 104 S HN 0.202 8.397 8.310 -0.191 0.000 0.509 105 H N -2.110 116.713 119.070 -0.412 0.000 2.457 105 H HA -0.168 4.146 4.556 -0.403 0.000 0.294 105 H C 0.474 175.732 175.328 -0.117 0.000 1.064 105 H CA 1.652 57.496 56.048 -0.340 0.000 1.330 105 H CB -0.229 29.373 29.762 -0.266 0.000 1.395 105 H HN 0.139 8.239 8.280 -0.108 0.116 0.541 106 K N -3.383 116.652 120.400 -0.608 0.000 2.391 106 K HA 0.264 4.458 4.320 -0.208 0.000 0.197 106 K C 0.048 176.511 176.600 -0.229 0.000 1.087 106 K CA -0.336 55.732 56.287 -0.365 0.000 1.012 106 K CB 0.617 32.869 32.500 -0.413 0.000 0.925 106 K HN -0.753 6.930 8.250 -0.901 0.027 0.547 107 S N 1.660 117.219 115.700 -0.236 0.000 3.072 107 S HA -0.090 4.306 4.470 -0.123 0.000 0.306 107 S C 0.297 174.828 174.600 -0.116 0.000 1.207 107 S CA 0.693 58.805 58.200 -0.147 0.000 1.008 107 S CB -1.137 61.984 63.200 -0.132 0.000 1.390 107 S HN -0.245 7.773 8.310 -0.312 0.105 0.523 108 G N 3.238 111.983 108.800 -0.091 0.000 2.367 108 G HA2 -0.168 3.758 3.960 -0.057 0.000 0.181 108 G HA3 -0.168 3.748 3.960 -0.073 0.000 0.181 108 G C -0.843 174.022 174.900 -0.059 0.000 1.000 108 G CA -0.350 44.708 45.100 -0.069 0.000 0.693 108 G HN -0.147 8.090 8.290 -0.088 0.000 0.480 109 G N 1.130 109.890 108.800 -0.066 0.000 2.481 109 G HA2 -0.348 3.586 3.960 -0.043 0.000 0.230 109 G HA3 -0.348 3.592 3.960 -0.034 0.000 0.230 109 G C -1.956 172.923 174.900 -0.034 0.000 1.210 109 G CA -0.060 45.014 45.100 -0.044 0.000 0.936 109 G HN -0.593 7.476 8.290 -0.087 0.169 0.583 110 E N 1.380 121.570 120.200 -0.016 0.000 4.017 110 E HA 0.226 4.572 4.350 -0.006 0.000 0.205 110 E C -0.512 176.087 176.600 -0.003 0.000 1.054 110 E CA -0.997 55.402 56.400 -0.002 0.000 1.398 110 E CB -0.169 29.542 29.700 0.018 0.000 1.164 110 E HN 0.188 8.539 8.360 -0.014 0.000 0.445 111 T N 3.613 118.159 114.554 -0.012 0.000 2.928 111 T HA -0.022 4.325 4.350 -0.006 0.000 0.305 111 T C 0.084 174.781 174.700 -0.006 0.000 1.035 111 T CA 1.475 63.569 62.100 -0.010 0.000 1.145 111 T CB 0.541 69.399 68.868 -0.016 0.000 0.963 111 T HN -0.015 8.212 8.240 -0.021 0.000 0.545 112 R N 2.810 123.310 120.500 -0.001 0.000 2.905 112 R HA 0.598 4.939 4.340 0.001 0.000 0.260 112 R C -1.468 174.832 176.300 0.001 0.000 1.086 112 R CA -1.138 54.963 56.100 0.002 0.000 0.978 112 R CB 1.664 31.969 30.300 0.008 0.000 1.215 112 R HN 0.079 8.348 8.270 -0.001 0.000 0.480 113 L N 0.000 121.225 121.223 0.003 0.000 0.000 113 L HA 0.000 4.340 4.340 0.000 0.000 0.000 113 L CA 0.000 54.841 54.840 0.002 0.000 0.000 113 L CB 0.000 42.060 42.059 0.002 0.000 0.000 113 L HN 0.000 8.233 8.230 0.005 0.000 0.000