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 2dcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWKTLLKKV LKA 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 A HA 0.000 4.388 4.320 0.114 0.000 0.244 1 A C 0.000 177.685 177.584 0.168 0.000 1.274 1 A CA 0.000 52.127 52.037 0.149 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 L N -0.960 120.379 121.223 0.194 0.000 3.296 2 L HA -0.098 4.282 4.340 0.066 0.000 0.512 2 L C -0.802 176.193 176.870 0.208 0.000 1.304 2 L CA 1.853 56.772 54.840 0.132 0.000 0.911 2 L CB -0.919 41.194 42.059 0.091 0.000 1.851 2 L HN 0.752 9.107 8.230 0.209 0.000 0.764 3 W N -2.333 118.967 121.300 -0.000 0.000 4.084 3 W HA 0.070 4.730 4.660 -0.000 0.000 0.203 3 W C 0.541 177.060 176.519 -0.000 0.000 1.101 3 W CA 0.273 57.618 57.345 -0.000 0.000 1.673 3 W CB 0.019 29.479 29.460 -0.000 0.000 0.705 3 W HN -0.227 8.059 8.180 0.176 0.000 0.897 4 K N 1.311 120.730 120.400 -1.635 0.000 2.228 4 K HA -0.279 2.828 4.320 -2.022 0.000 0.205 4 K C 0.598 176.836 176.600 -0.604 0.000 1.045 4 K CA 2.541 57.979 56.287 -1.415 0.000 0.931 4 K CB -1.423 30.508 32.500 -0.947 0.000 0.727 4 K HN -0.005 7.150 8.250 -1.826 0.000 0.458 5 T N -2.845 111.493 114.554 -0.360 0.000 3.169 5 T HA -0.090 4.150 4.350 -0.184 0.000 0.250 5 T C -0.295 174.334 174.700 -0.118 0.000 1.111 5 T CA 0.657 62.645 62.100 -0.185 0.000 1.010 5 T CB -0.567 68.231 68.868 -0.116 0.000 0.984 5 T HN -0.472 7.518 8.240 -0.341 0.046 0.537 6 L N -2.544 118.610 121.223 -0.114 0.000 2.425 6 L HA 0.119 4.453 4.340 -0.010 0.000 0.215 6 L C -0.033 176.822 176.870 -0.025 0.000 1.065 6 L CA 0.779 55.608 54.840 -0.018 0.000 0.842 6 L CB 0.977 43.081 42.059 0.075 0.000 1.033 6 L HN 0.313 8.200 8.230 -0.203 0.221 0.474 7 L N -6.041 115.135 121.223 -0.078 0.000 3.154 7 L HA 0.201 4.571 4.340 -0.016 -0.040 0.266 7 L C -0.142 176.662 176.870 -0.111 0.000 1.300 7 L CA -0.683 54.125 54.840 -0.053 0.000 1.028 7 L CB -1.180 40.887 42.059 0.014 0.000 1.412 7 L HN -0.827 7.299 8.230 -0.174 0.000 0.564 8 K N -2.673 117.654 120.400 -0.121 0.000 2.442 8 K HA -0.254 3.971 4.320 -0.159 0.000 0.199 8 K C 0.242 176.797 176.600 -0.075 0.000 1.044 8 K CA 1.543 57.759 56.287 -0.118 0.000 0.941 8 K CB -0.796 31.645 32.500 -0.098 0.000 0.759 8 K HN -0.117 7.997 8.250 -0.108 0.071 0.472 9 K N -4.996 115.373 120.400 -0.052 0.000 1.305 9 K HA -0.095 4.208 4.320 -0.028 0.000 0.090 9 K C -1.087 175.504 176.600 -0.017 0.000 2.287 9 K CA 0.780 57.049 56.287 -0.031 0.000 0.971 9 K CB -0.408 32.074 32.500 -0.030 0.000 2.508 9 K HN -0.452 7.681 8.250 -0.050 0.087 0.327 10 V N -1.942 117.962 119.914 -0.016 0.000 3.623 10 V HA -0.043 4.076 4.120 -0.003 0.000 0.274 10 V C -0.344 175.754 176.094 0.007 0.000 1.244 10 V CA -0.286 62.012 62.300 -0.004 0.000 1.182 10 V CB -1.599 30.222 31.823 -0.005 0.000 0.925 10 V HN -0.174 8.001 8.190 -0.025 0.000 0.462 11 L N -3.556 117.673 121.223 0.010 0.000 3.887 11 L HA -0.358 4.003 4.340 0.034 0.000 0.546 11 L C -1.577 175.316 176.870 0.039 0.000 1.196 11 L CA 0.036 54.892 54.840 0.027 0.000 0.777 11 L CB -1.352 40.720 42.059 0.022 0.000 1.346 11 L HN -0.503 7.616 8.230 0.001 0.112 0.810 12 K N -5.014 115.417 120.400 0.051 0.000 6.236 12 K HA -0.370 4.000 4.320 0.084 0.000 0.607 12 K C -0.736 175.889 176.600 0.042 0.000 1.570 12 K CA 0.516 56.843 56.287 0.065 0.000 1.551 12 K CB -1.024 31.521 32.500 0.076 0.000 1.812 12 K HN -0.018 8.260 8.250 0.047 0.000 0.338 13 A N 0.000 122.840 122.820 0.034 0.000 0.000 13 A HA 0.000 4.334 4.320 0.023 0.000 0.000 13 A CA 0.000 52.050 52.037 0.022 0.000 0.000 13 A CB 0.000 19.008 19.000 0.013 0.000 0.000 13 A HN 0.000 8.171 8.150 0.035 0.000 0.000