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 3cal_1_D DATA FIRST_RESID 655 DATA SEQUENCE KGIVTGAVSD HTTVEDTK 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 655 K HA 0.000 nan 4.320 nan 0.000 0.191 655 K C 0.000 176.600 176.600 0.001 0.000 0.988 655 K CA 0.000 56.287 56.287 0.000 0.000 0.838 655 K CB 0.000 32.500 32.500 0.000 0.000 1.064 656 G N 2.180 110.980 108.800 0.001 0.000 2.372 656 G HA2 0.570 4.530 3.960 -0.000 0.000 0.283 656 G HA3 0.570 4.530 3.960 -0.000 0.000 0.283 656 G C -0.343 174.557 174.900 0.001 0.000 1.177 656 G CA -0.424 44.677 45.100 0.001 0.000 0.842 656 G HN 0.380 nan 8.290 nan 0.000 0.503 657 I N 1.221 121.791 120.570 0.001 0.000 2.460 657 I HA 0.433 4.603 4.170 -0.000 0.000 0.298 657 I C -0.456 175.662 176.117 0.001 0.000 0.989 657 I CA -0.839 60.462 61.300 0.001 0.000 1.173 657 I CB 2.350 40.351 38.000 0.001 0.000 1.338 657 I HN 0.096 nan 8.210 nan 0.000 0.456 658 V N 4.137 124.052 119.914 0.001 0.000 2.623 658 V HA 0.488 4.607 4.120 -0.000 0.000 0.304 658 V C -0.462 175.633 176.094 0.002 0.000 1.054 658 V CA -0.462 61.839 62.300 0.002 0.000 0.882 658 V CB 2.029 33.853 31.823 0.002 0.000 1.002 658 V HN 0.754 nan 8.190 nan 0.000 0.424 659 T N 2.995 117.551 114.554 0.002 0.000 2.861 659 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 659 T C 0.145 174.847 174.700 0.004 0.000 1.003 659 T CA -0.460 61.641 62.100 0.002 0.000 0.977 659 T CB 1.956 70.825 68.868 0.002 0.000 0.996 659 T HN 1.032 nan 8.240 nan 0.000 0.448 660 G N 0.427 109.230 108.800 0.004 0.000 2.574 660 G HA2 0.861 4.820 3.960 -0.000 0.000 0.299 660 G HA3 0.861 4.820 3.960 -0.000 0.000 0.299 660 G C -1.270 173.635 174.900 0.008 0.000 1.298 660 G CA -0.548 44.556 45.100 0.007 0.000 0.952 660 G HN 0.994 nan 8.290 nan 0.000 0.477 661 A N -0.879 121.950 122.820 0.014 0.000 2.534 661 A HA 0.920 5.240 4.320 -0.000 0.000 0.300 661 A C -1.053 176.552 177.584 0.035 0.000 1.223 661 A CA -0.018 52.031 52.037 0.020 0.000 0.666 661 A CB 1.176 20.190 19.000 0.023 0.000 1.316 661 A HN 2.135 nan 8.150 nan 0.000 0.468 662 V N -1.342 118.609 119.914 0.061 0.000 2.876 662 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 662 V C -0.144 176.037 176.094 0.145 0.000 1.085 662 V CA -0.103 62.249 62.300 0.088 0.000 0.945 662 V CB 1.132 33.011 31.823 0.094 0.000 1.017 662 V HN 1.575 nan 8.190 nan 0.000 0.428 663 S N 0.996 116.744 115.700 0.080 0.000 2.638 663 S HA 0.605 5.074 4.470 -0.000 0.000 0.298 663 S C -0.243 174.327 174.600 -0.049 0.000 1.111 663 S CA -0.136 58.079 58.200 0.026 0.000 1.027 663 S CB 1.251 64.452 63.200 0.001 0.000 1.064 663 S HN 1.077 nan 8.310 nan 0.000 0.525 664 D N 1.003 121.286 120.400 -0.195 0.000 2.689 664 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 664 D C 0.246 176.443 176.300 -0.171 0.000 1.148 664 D CA 1.296 55.171 54.000 -0.208 0.000 0.656 664 D CB -1.688 39.056 40.800 -0.093 0.000 1.050 664 D HN 0.964 nan 8.370 nan 0.000 0.426 665 H N -2.428 116.642 119.070 -0.000 0.000 2.539 665 H HA 0.360 4.916 4.556 -0.000 0.000 0.269 665 H C 0.175 175.503 175.328 -0.000 0.000 0.980 665 H CA 0.090 56.138 56.048 -0.000 0.000 1.152 665 H CB 0.492 30.254 29.762 -0.000 0.000 1.407 665 H HN -0.011 nan 8.280 nan 0.000 0.564 666 T N 1.223 115.805 114.554 0.047 0.000 2.921 666 T HA 0.489 4.839 4.350 -0.000 0.000 0.297 666 T C -0.540 174.169 174.700 0.013 0.000 1.013 666 T CA -0.596 61.561 62.100 0.094 0.000 0.990 666 T CB 2.141 71.113 68.868 0.174 0.000 1.023 666 T HN 0.497 nan 8.240 nan 0.000 0.447 667 T N -0.518 114.049 114.554 0.022 0.000 2.907 667 T HA 0.851 5.200 4.350 -0.000 0.000 0.292 667 T C -0.884 173.821 174.700 0.009 0.000 1.043 667 T CA -0.778 61.325 62.100 0.006 0.000 1.003 667 T CB 1.545 70.417 68.868 0.006 0.000 1.084 667 T HN 0.367 nan 8.240 nan 0.000 0.483 668 V N 2.269 122.185 119.914 0.003 0.000 2.709 668 V HA 0.744 4.863 4.120 -0.000 0.000 0.308 668 V C -0.621 175.474 176.094 0.002 0.000 1.062 668 V CA -0.814 61.489 62.300 0.004 0.000 0.901 668 V CB 1.592 33.417 31.823 0.003 0.000 1.003 668 V HN 1.172 nan 8.190 nan 0.000 0.425 669 E N 1.756 121.958 120.200 0.003 0.000 2.366 669 E HA 0.575 4.925 4.350 -0.000 0.000 0.278 669 E C -1.972 174.629 176.600 0.002 0.000 0.923 669 E CA -0.950 55.451 56.400 0.001 0.000 0.761 669 E CB 2.623 32.324 29.700 0.002 0.000 1.231 669 E HN 0.450 nan 8.360 nan 0.000 0.443 670 D N 1.636 122.037 120.400 0.001 0.000 2.193 670 D HA 0.446 5.086 4.640 -0.000 0.000 0.249 670 D C -0.241 176.060 176.300 0.001 0.000 1.034 670 D CA 0.040 54.041 54.000 0.001 0.000 0.902 670 D CB 1.964 42.765 40.800 0.001 0.000 1.182 670 D HN 0.609 nan 8.370 nan 0.000 0.436 671 T N -2.775 111.780 114.554 0.001 0.000 2.838 671 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 671 T C -0.016 174.685 174.700 0.001 0.000 1.113 671 T CA -1.009 61.092 62.100 0.001 0.000 1.008 671 T CB 1.744 70.613 68.868 0.002 0.000 1.259 671 T HN 0.370 nan 8.240 nan 0.000 0.520 672 K N 0.000 120.401 120.400 0.001 0.000 0.000 672 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 672 K CA 0.000 56.288 56.287 0.001 0.000 0.000 672 K CB 0.000 32.501 32.500 0.001 0.000 0.000 672 K HN 0.000 nan 8.250 nan 0.000 0.000