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 1mxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSKDAFIGLM 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 2 P HA 0.000 4.429 4.420 0.015 0.000 0.216 2 P C 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 S N 1.100 116.811 115.700 0.019 0.000 2.447 3 S HA -0.141 4.354 4.470 0.041 0.000 0.233 3 S C 1.548 176.176 174.600 0.047 0.000 1.006 3 S CA 1.867 60.086 58.200 0.032 0.000 0.957 3 S CB -0.072 63.139 63.200 0.019 0.000 0.773 3 S HN 0.155 8.471 8.310 0.010 0.000 0.507 4 K N -0.248 120.164 120.400 0.020 0.000 2.288 4 K HA -0.106 4.205 4.320 -0.016 0.000 0.201 4 K C 2.253 178.901 176.600 0.081 0.000 1.048 4 K CA 1.771 58.066 56.287 0.013 0.000 0.956 4 K CB -0.087 32.394 32.500 -0.031 0.000 0.746 4 K HN -0.042 8.183 8.250 0.007 0.029 0.461 5 D N -0.185 120.254 120.400 0.066 0.000 2.224 5 D HA -0.141 4.541 4.640 0.069 0.000 0.205 5 D C 1.526 177.880 176.300 0.091 0.000 0.965 5 D CA 2.744 56.785 54.000 0.069 0.000 0.852 5 D CB -0.017 40.809 40.800 0.042 0.000 0.947 5 D HN -0.407 7.833 8.370 0.046 0.157 0.494 6 A N -0.331 122.553 122.820 0.106 0.000 1.972 6 A HA -0.184 4.173 4.320 0.062 0.000 0.219 6 A C 1.555 179.219 177.584 0.133 0.000 1.169 6 A CA 2.586 54.685 52.037 0.103 0.000 0.635 6 A CB -0.664 18.398 19.000 0.104 0.000 0.810 6 A HN -0.640 7.432 8.150 0.099 0.138 0.446 7 F N -2.739 117.211 119.950 -0.000 0.000 2.407 7 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 7 F C 1.063 176.863 175.800 -0.000 0.000 1.097 7 F CA 2.256 60.256 58.000 -0.000 0.000 1.422 7 F CB 0.560 39.560 39.000 -0.000 0.000 1.067 7 F HN -0.713 7.663 8.300 0.344 0.131 0.539 8 I N -1.555 119.101 120.570 0.144 0.000 2.761 8 I HA -0.319 3.901 4.170 0.084 0.000 0.261 8 I C 1.257 177.386 176.117 0.020 0.000 1.198 8 I CA 2.414 63.759 61.300 0.075 0.000 1.482 8 I CB -0.343 37.698 38.000 0.068 0.000 1.100 8 I HN -0.243 7.881 8.210 0.155 0.179 0.445 9 G N -0.156 108.648 108.800 0.007 0.000 2.403 9 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.216 9 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.216 9 G C 0.707 175.577 174.900 -0.051 0.000 1.154 9 G CA 1.601 46.691 45.100 -0.017 0.000 0.784 9 G HN -0.582 7.582 8.290 0.025 0.141 0.538 10 L N -1.177 119.985 121.223 -0.102 0.000 2.156 10 L HA -0.092 4.181 4.340 -0.112 0.000 0.208 10 L C 1.091 177.891 176.870 -0.117 0.000 1.095 10 L CA 1.143 55.894 54.840 -0.149 0.000 0.770 10 L CB 0.030 41.919 42.059 -0.284 0.000 0.914 10 L HN -0.605 7.555 8.230 -0.118 0.000 0.439 11 M N 0.000 119.545 119.600 -0.092 0.000 2.572 11 M HA 0.000 4.445 4.480 -0.058 0.000 0.227 11 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 11 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 11 M HN 0.000 8.141 8.290 -0.084 0.098 0.411