============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -9.736 -7.784 -1.457 -99.200 -91.000 HIS 18 0.900 -11.120 -13.313 -5.018 -99.200 -91.000 HIS 26 0.900 -18.383 -19.285 -1.361 -99.200 -91.000 HIS 33 0.900 -10.677 -19.827 2.703 -99.200 -91.000 PHE 36 1.000 -0.933 -12.266 2.269 -99.200 -91.000 PHE 46 1.000 -14.121 -20.453 -6.567 -99.200 -91.000 TYR 48 0.840 -10.499 -24.731 -6.369 -99.200 -91.000 TRP 59 1.040 -2.728 -17.857 -2.400 -99.200 -91.000 TRP6 59 1.020 -1.894 -16.992 -4.476 -99.200 -91.000 TYR 67 0.840 -3.039 -14.696 -8.464 -99.200 -91.000 TYR 74 0.840 3.643 -17.185 -8.961 -99.200 -91.000 PHE 82 1.000 -8.884 -6.810 -11.649 -99.200 -91.000 TYR 97 0.840 -7.473 -5.875 2.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lc2A3 GLY 1 HA2 0.02 0.01 0.22 -0.51 4.01 3.76 1lc2A3 GLY 1 HA3 0.02 -0.10 0.19 -0.51 4.01 3.61 1lc2A3 ASP 2 H 0.03 0.02 0.08 -0.55 8.40 7.98 1lc2A3 ASP 2 HA 0.02 0.24 0.66 -0.75 4.63 4.80 1lc2A3 ASP 2 HB2 0.02 -0.24 0.13 -0.04 2.71 2.58 1lc2A3 ASP 2 HB3 0.02 -0.18 0.26 -0.04 2.70 2.76 1lc2A3 VAL 3 H 0.03 0.07 0.19 -0.55 8.24 7.99 1lc2A3 VAL 3 HA 0.08 0.24 0.53 -0.75 4.13 4.23 1lc2A3 VAL 3 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 1lc2A3 VAL 3 HG13 0.09 0.02 -0.10 -0.04 0.97 0.94 1lc2A3 VAL 3 HG23 0.05 0.04 -0.09 -0.04 0.95 0.91 1lc2A3 GLU 4 H 0.03 0.06 0.15 -0.55 8.60 8.29 1lc2A3 GLU 4 HA 0.01 0.16 0.18 -0.75 4.29 3.89 1lc2A3 GLU 4 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 1lc2A3 GLU 4 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 1lc2A3 GLU 4 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 1lc2A3 GLU 4 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 1lc2A3 LYS 5 H 0.02 0.05 -0.19 -0.55 8.42 7.75 1lc2A3 LYS 5 HA 0.01 0.17 0.55 -0.75 4.32 4.29 1lc2A3 LYS 5 HB2 0.03 0.04 -0.03 -0.04 1.87 1.87 1lc2A3 LYS 5 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 1lc2A3 LYS 5 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1lc2A3 LYS 5 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1lc2A3 LYS 5 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1lc2A3 LYS 5 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1lc2A3 LYS 5 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1lc2A3 LYS 5 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1lc2A3 GLY 6 H 0.03 0.10 -0.55 -0.55 8.43 7.47 1lc2A3 GLY 6 HA2 0.06 0.04 0.19 -0.51 4.01 3.79 1lc2A3 GLY 6 HA3 0.09 0.21 -0.05 -0.51 4.01 3.75 1lc2A3 LYS 7 H -0.03 0.58 0.05 -0.55 8.42 8.47 1lc2A3 LYS 7 HA -0.61 0.08 0.37 -0.75 4.32 3.40 1lc2A3 LYS 7 HB2 -0.15 0.05 0.07 -0.04 1.87 1.81 1lc2A3 LYS 7 HB3 -0.08 0.03 0.07 -0.04 1.79 1.76 1lc2A3 LYS 7 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.27 1lc2A3 LYS 7 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 1lc2A3 LYS 7 HD2 -0.04 0.05 -0.22 -0.04 1.69 1.43 1lc2A3 LYS 7 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.59 1lc2A3 LYS 7 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.95 1lc2A3 LYS 7 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1lc2A3 LYS 8 H -0.05 0.17 -0.56 -0.55 8.42 7.41 1lc2A3 LYS 8 HA -0.05 0.14 0.79 -0.75 4.32 4.45 1lc2A3 LYS 8 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 1lc2A3 LYS 8 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 1lc2A3 LYS 8 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1lc2A3 LYS 8 HG3 -0.01 0.03 0.17 -0.04 1.46 1.61 1lc2A3 LYS 8 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 1lc2A3 LYS 8 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1lc2A3 LYS 8 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1lc2A3 LYS 8 HE3 0.01 0.03 0.19 -0.04 2.99 3.18 1lc2A3 ILE 9 H -0.02 0.56 0.04 -0.55 8.25 8.28 1lc2A3 ILE 9 HA -0.02 0.06 0.28 -0.75 4.18 3.74 1lc2A3 ILE 9 HB 0.01 0.06 0.16 -0.04 1.89 2.08 1lc2A3 ILE 9 HG12 0.04 -0.08 0.03 -0.04 1.49 1.44 1lc2A3 ILE 9 HG13 0.01 -0.03 0.00 -0.04 1.21 1.15 1lc2A3 ILE 9 HG23 0.04 -0.01 0.05 -0.04 0.93 0.96 1lc2A3 ILE 9 HD13 0.02 0.01 0.04 -0.04 0.88 0.90 1lc2A3 PHE 10 H 0.02 0.72 -0.06 -0.55 8.34 8.47 1lc2A3 PHE 10 HA -0.09 -0.02 0.47 -0.75 4.62 4.23 1lc2A3 PHE 10 HB2 -0.25 0.05 0.07 -0.04 3.15 2.98 1lc2A3 PHE 10 HB3 -0.47 0.08 0.04 -0.04 3.06 2.67 1lc2A3 PHE 10 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.05 1lc2A3 PHE 10 HE2 -0.04 0.13 -0.25 -0.04 7.38 7.19 1lc2A3 PHE 10 HZ -0.08 0.03 -0.24 -0.04 7.32 6.99 1lc2A3 VAL 11 H 0.00 0.32 -0.31 -0.55 8.24 7.70 1lc2A3 VAL 11 HA 0.02 -0.01 0.27 -0.75 4.13 3.66 1lc2A3 VAL 11 HB -0.03 0.16 0.13 -0.04 2.12 2.34 1lc2A3 VAL 11 HG13 -0.02 -0.02 0.06 -0.04 0.97 0.95 1lc2A3 VAL 11 HG23 -0.01 0.01 0.06 -0.04 0.95 0.96 1lc2A3 GLN 12 H -0.09 0.14 -0.89 -0.55 8.47 7.08 1lc2A3 GLN 12 HA -0.07 0.12 0.67 -0.75 4.36 4.33 1lc2A3 GLN 12 HB2 -0.04 0.06 0.01 -0.04 2.15 2.14 1lc2A3 GLN 12 HB3 -0.05 0.03 0.15 -0.04 2.02 2.11 1lc2A3 GLN 12 HG2 -0.02 -0.06 -0.02 -0.04 2.40 2.26 1lc2A3 GLN 12 HG3 -0.03 0.01 -0.13 -0.04 2.39 2.20 1lc2A3 GLN 12 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1lc2A3 GLN 12 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.61 1lc2A3 LYS 13 H -0.18 0.56 0.21 -0.55 8.42 8.45 1lc2A3 LYS 13 HA -0.26 0.21 0.82 -0.75 4.32 4.34 1lc2A3 LYS 13 HB2 -0.18 -0.00 0.07 -0.04 1.87 1.72 1lc2A3 LYS 13 HB3 -0.53 0.02 0.11 -0.04 1.79 1.36 1lc2A3 LYS 13 HG2 -0.03 -0.06 -0.16 -0.04 1.46 1.18 1lc2A3 LYS 13 HG3 0.13 -0.05 0.01 -0.04 1.46 1.50 1lc2A3 LYS 13 HD2 0.06 0.02 0.05 -0.04 1.69 1.77 1lc2A3 LYS 13 HD3 -0.05 0.21 -0.11 -0.04 1.68 1.68 1lc2A3 LYS 13 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1lc2A3 LYS 13 HE3 0.10 -0.03 0.00 -0.04 2.99 3.02 1lc2A3 CYS 14 H -0.46 0.47 0.25 -0.55 8.50 8.21 1lc2A3 CYS 14 HA -0.46 0.17 0.77 -0.75 4.58 4.31 1lc2A3 CYS 14 HB2 -2.21 0.08 0.17 -0.04 2.97 0.97 1lc2A3 CYS 14 HB3 -1.34 -0.00 -0.01 -0.04 2.97 1.57 1lc2A3 ALA 15 H -0.45 0.69 0.15 -0.55 8.40 8.24 1lc2A3 ALA 15 HA -0.00 0.02 0.35 -0.75 4.34 3.95 1lc2A3 ALA 15 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 1lc2A3 GLN 16 H -0.20 0.09 -0.63 -0.55 8.47 7.18 1lc2A3 GLN 16 HA -0.10 0.05 0.25 -0.75 4.36 3.80 1lc2A3 GLN 16 HB2 -0.15 0.09 -0.11 -0.04 2.15 1.94 1lc2A3 GLN 16 HB3 -0.21 0.07 -0.24 -0.04 2.02 1.60 1lc2A3 GLN 16 HG2 -0.08 -0.03 0.05 -0.04 2.40 2.30 1lc2A3 GLN 16 HG3 -0.09 0.03 0.02 -0.04 2.39 2.30 1lc2A3 GLN 16 HE21 -0.16 0.07 -0.08 -0.04 6.97 6.76 1lc2A3 GLN 16 HE22 -0.08 -0.02 -0.07 -0.04 7.69 7.48 1lc2A3 CYS 17 H -0.20 0.25 -0.55 -0.55 8.50 7.45 1lc2A3 CYS 17 HA -0.18 0.18 0.79 -0.75 4.58 4.62 1lc2A3 CYS 17 HB2 -0.44 -0.00 -0.00 -0.04 2.97 2.48 1lc2A3 CYS 17 HB3 -0.47 -0.07 0.04 -0.04 2.97 2.43 1lc2A3 HIS 18 H -0.12 0.55 0.15 -0.55 8.41 8.44 1lc2A3 HIS 18 HA -0.09 0.18 0.34 -0.75 4.63 4.30 1lc2A3 HIS 18 HB2 -0.05 -0.00 -0.21 -0.04 3.26 2.97 1lc2A3 HIS 18 HB3 0.06 -0.02 -0.05 -0.04 3.20 3.14 1lc2A3 HIS 18 HD2 -0.25 0.01 0.01 -0.04 6.97 6.69 1lc2A3 HIS 18 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 1lc2A3 THR 19 H -0.01 0.33 -0.05 -0.55 8.28 8.01 1lc2A3 THR 19 HA 0.05 -0.01 0.41 -0.75 4.39 4.08 1lc2A3 THR 19 HB -0.03 0.09 0.02 -0.04 4.32 4.36 1lc2A3 THR 19 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 1lc2A3 VAL 20 H 0.03 0.26 0.43 -0.55 8.24 8.41 1lc2A3 VAL 20 HA 0.00 -0.01 0.28 -0.75 4.13 3.65 1lc2A3 VAL 20 HB 0.01 0.19 0.12 -0.04 2.12 2.39 1lc2A3 VAL 20 HG13 0.06 -0.04 -0.33 -0.04 0.97 0.62 1lc2A3 VAL 20 HG23 -0.09 -0.03 0.06 -0.04 0.95 0.85 1lc2A3 GLU 21 H 0.04 -0.04 -0.22 -0.55 8.60 7.83 1lc2A3 GLU 21 HA 0.02 0.23 0.85 -0.75 4.29 4.64 1lc2A3 GLU 21 HB2 0.00 0.00 0.02 -0.04 2.09 2.08 1lc2A3 GLU 21 HB3 0.03 0.07 0.01 -0.04 1.99 2.05 1lc2A3 GLU 21 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1lc2A3 GLU 21 HG3 0.07 0.17 -0.13 -0.04 2.34 2.40 1lc2A3 LYS 22 H 0.01 -0.17 0.15 -0.55 8.42 7.85 1lc2A3 LYS 22 HA -0.00 0.16 0.62 -0.75 4.32 4.34 1lc2A3 LYS 22 HB2 -0.01 -0.06 0.01 -0.04 1.87 1.77 1lc2A3 LYS 22 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.76 1lc2A3 LYS 22 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.45 1lc2A3 LYS 22 HG3 -0.00 -0.02 -0.55 -0.04 1.46 0.84 1lc2A3 LYS 22 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.61 1lc2A3 LYS 22 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 1lc2A3 LYS 22 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1lc2A3 LYS 22 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1lc2A3 GLY 23 H -0.01 -0.09 0.18 -0.55 8.43 7.96 1lc2A3 GLY 23 HA2 -0.02 0.17 0.79 -0.51 4.01 4.45 1lc2A3 GLY 23 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1lc2A3 GLY 24 H -0.03 0.21 0.16 -0.55 8.43 8.22 1lc2A3 GLY 24 HA2 -0.05 0.08 0.81 -0.51 4.01 4.34 1lc2A3 GLY 24 HA3 -0.04 0.05 0.35 -0.51 4.01 3.86 1lc2A3 LYS 25 H -0.11 0.37 0.28 -0.55 8.42 8.41 1lc2A3 LYS 25 HA -0.45 0.08 0.46 -0.75 4.32 3.66 1lc2A3 LYS 25 HB2 -0.12 -0.05 -0.44 -0.04 1.87 1.23 1lc2A3 LYS 25 HB3 -0.14 0.06 -0.19 -0.04 1.79 1.48 1lc2A3 LYS 25 HG2 -0.19 0.07 0.13 -0.04 1.46 1.43 1lc2A3 LYS 25 HG3 -0.11 -0.01 -0.05 -0.04 1.46 1.25 1lc2A3 LYS 25 HD2 -0.13 0.05 -0.10 -0.04 1.69 1.47 1lc2A3 LYS 25 HD3 -0.33 -0.10 0.10 -0.04 1.68 1.30 1lc2A3 LYS 25 HE2 -0.10 -0.00 0.03 -0.04 2.99 2.88 1lc2A3 LYS 25 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1lc2A3 HIS 26 H -0.52 0.22 0.07 -0.55 8.41 7.64 1lc2A3 HIS 26 HA -0.19 0.30 0.74 -0.75 4.63 4.73 1lc2A3 HIS 26 HB2 -0.34 0.06 0.03 -0.04 3.26 2.98 1lc2A3 HIS 26 HB3 -0.19 -0.18 0.04 -0.04 3.20 2.82 1lc2A3 HIS 26 HD2 -0.07 -0.05 -0.07 -0.04 6.97 6.74 1lc2A3 HIS 26 HE1 0.02 0.04 0.04 -0.04 7.75 7.80 1lc2A3 LYS 27 H -0.15 0.76 0.26 -0.55 8.42 8.74 1lc2A3 LYS 27 HA 0.05 0.02 0.62 -0.75 4.32 4.25 1lc2A3 LYS 27 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1lc2A3 LYS 27 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.68 1lc2A3 LYS 27 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.29 1lc2A3 LYS 27 HG3 -0.09 0.06 0.07 -0.04 1.46 1.46 1lc2A3 LYS 27 HD2 -0.08 0.01 0.10 -0.04 1.69 1.67 1lc2A3 LYS 27 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 1lc2A3 LYS 27 HE2 -0.04 -0.10 0.01 -0.04 2.99 2.82 1lc2A3 LYS 27 HE3 -0.07 0.04 0.01 -0.04 2.99 2.93 1lc2A3 THR 28 H 0.13 0.14 0.05 -0.55 8.28 8.05 1lc2A3 THR 28 HA 0.24 0.02 0.30 -0.75 4.39 4.20 1lc2A3 THR 28 HB -0.03 0.16 0.12 -0.04 4.32 4.53 1lc2A3 THR 28 HG23 0.07 -0.01 0.06 -0.04 1.22 1.30 1lc2A3 GLY 29 H -0.31 0.55 -0.73 -0.55 8.43 7.40 1lc2A3 GLY 29 HA2 -0.15 0.09 0.45 -0.51 4.01 3.90 1lc2A3 GLY 29 HA3 -0.56 0.02 0.18 -0.51 4.01 3.14 1lc2A3 PRO 30 HA -0.46 0.08 0.50 -0.51 4.44 4.06 1lc2A3 PRO 30 HB2 0.00 0.01 0.01 -0.04 2.28 2.27 1lc2A3 PRO 30 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 1lc2A3 PRO 30 HG2 0.11 -0.01 0.01 -0.04 2.03 2.09 1lc2A3 PRO 30 HG3 0.33 0.08 -0.00 -0.04 2.03 2.39 1lc2A3 PRO 30 HD2 0.29 0.10 0.14 -0.04 3.68 4.17 1lc2A3 PRO 30 HD3 0.16 0.14 0.07 -0.04 3.65 3.98 1lc2A3 ASN 31 H -0.10 0.09 0.13 -0.55 8.53 8.11 1lc2A3 ASN 31 HA -0.03 0.41 0.48 -0.75 4.76 4.86 1lc2A3 ASN 31 HB2 -0.10 -0.07 0.23 -0.04 2.88 2.90 1lc2A3 ASN 31 HB3 -0.01 0.10 0.02 -0.04 2.79 2.86 1lc2A3 ASN 31 HD21 -0.23 -0.03 -0.04 -0.04 7.03 6.70 1lc2A3 ASN 31 HD22 -0.54 0.01 -0.08 -0.04 7.74 7.09 1lc2A3 LEU 32 H -0.10 0.33 -0.85 -0.55 8.37 7.21 1lc2A3 LEU 32 HA -0.05 0.01 0.22 -0.75 4.35 3.78 1lc2A3 LEU 32 HB2 -0.12 0.10 -0.05 -0.04 1.64 1.52 1lc2A3 LEU 32 HB3 -0.19 -0.06 -0.06 -0.04 1.64 1.29 1lc2A3 LEU 32 HG -0.09 0.11 -0.13 -0.04 1.64 1.49 1lc2A3 LEU 32 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.61 1lc2A3 LEU 32 HD23 -0.43 -0.01 -0.02 -0.04 0.89 0.40 1lc2A3 HIS 33 H -0.14 0.76 -0.10 -0.55 8.41 8.39 1lc2A3 HIS 33 HA -0.02 0.05 0.35 -0.75 4.63 4.26 1lc2A3 HIS 33 HB2 0.02 0.03 0.09 -0.04 3.26 3.35 1lc2A3 HIS 33 HB3 0.02 0.02 0.03 -0.04 3.20 3.22 1lc2A3 HIS 33 HD2 0.06 0.02 -0.09 -0.04 6.97 6.91 1lc2A3 HIS 33 HE1 0.12 0.23 -0.11 -0.04 7.75 7.94 1lc2A3 GLY 34 H -0.03 0.16 -0.08 -0.55 8.43 7.93 1lc2A3 GLY 34 HA2 -0.08 0.14 0.31 -0.51 4.01 3.86 1lc2A3 GLY 34 HA3 -0.00 0.12 0.36 -0.51 4.01 3.98 1lc2A3 LEU 35 H 0.05 0.63 -0.73 -0.55 8.37 7.77 1lc2A3 LEU 35 HA 0.11 0.08 0.35 -0.75 4.35 4.15 1lc2A3 LEU 35 HB2 -0.22 -0.01 -0.31 -0.04 1.64 1.07 1lc2A3 LEU 35 HB3 -0.45 -0.00 -0.06 -0.04 1.64 1.09 1lc2A3 LEU 35 HG 0.14 -0.08 -0.11 -0.04 1.64 1.54 1lc2A3 LEU 35 HD13 -0.17 0.01 0.04 -0.04 0.93 0.77 1lc2A3 LEU 35 HD23 -0.68 -0.03 -0.11 -0.04 0.89 0.03 1lc2A3 PHE 36 H -0.01 0.65 0.41 -0.55 8.34 8.84 1lc2A3 PHE 36 HA 0.13 -0.13 -0.09 -0.75 4.62 3.79 1lc2A3 PHE 36 HB2 0.00 0.11 0.17 -0.04 3.15 3.39 1lc2A3 PHE 36 HB3 0.03 0.10 0.06 -0.04 3.06 3.22 1lc2A3 PHE 36 HD2 0.06 -0.06 -0.24 -0.04 7.28 7.00 1lc2A3 PHE 36 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.25 1lc2A3 PHE 36 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1lc2A3 GLY 37 H 0.21 0.61 0.28 -0.55 8.43 8.98 1lc2A3 GLY 37 HA2 0.07 -0.01 0.34 -0.51 4.01 3.89 1lc2A3 GLY 37 HA3 0.07 0.09 0.57 -0.51 4.01 4.24 1lc2A3 ARG 38 H 0.14 0.37 -0.41 -0.55 8.46 8.00 1lc2A3 ARG 38 HA 0.03 0.11 0.68 -0.75 4.34 4.40 1lc2A3 ARG 38 HB2 0.04 0.04 -0.03 -0.04 1.90 1.92 1lc2A3 ARG 38 HB3 0.10 0.13 0.24 -0.04 1.80 2.23 1lc2A3 ARG 38 HG2 -0.01 -0.10 0.02 -0.04 1.67 1.53 1lc2A3 ARG 38 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 1lc2A3 ARG 38 HD2 -0.26 -0.04 0.05 -0.04 3.22 2.93 1lc2A3 ARG 38 HD3 0.00 0.16 0.17 -0.04 3.22 3.51 1lc2A3 LYS 39 H 0.11 0.34 0.24 -0.55 8.42 8.55 1lc2A3 LYS 39 HA -0.02 0.14 0.42 -0.75 4.32 4.11 1lc2A3 LYS 39 HB2 0.02 -0.14 -0.10 -0.04 1.87 1.61 1lc2A3 LYS 39 HB3 -0.02 -0.01 -0.09 -0.04 1.79 1.63 1lc2A3 LYS 39 HG2 -0.01 0.13 0.12 -0.04 1.46 1.66 1lc2A3 LYS 39 HG3 -0.00 0.03 -0.37 -0.04 1.46 1.08 1lc2A3 LYS 39 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1lc2A3 LYS 39 HD3 0.00 -0.11 -0.07 -0.04 1.68 1.46 1lc2A3 LYS 39 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1lc2A3 LYS 39 HE3 -0.03 0.06 0.00 -0.04 2.99 2.99 1lc2A3 THR 40 H -0.13 0.32 0.05 -0.55 8.28 7.97 1lc2A3 THR 40 HA 0.09 0.19 0.64 -0.75 4.39 4.55 1lc2A3 THR 40 HB -0.43 -0.15 0.23 -0.04 4.32 3.93 1lc2A3 THR 40 HG23 -0.26 0.03 -0.10 -0.04 1.22 0.85 1lc2A3 GLY 41 H 0.14 0.25 -0.17 -0.55 8.43 8.10 1lc2A3 GLY 41 HA2 -0.01 0.05 0.56 -0.51 4.01 4.11 1lc2A3 GLY 41 HA3 0.03 0.09 0.20 -0.51 4.01 3.82 1lc2A3 GLN 42 H 0.09 0.07 -0.01 -0.55 8.47 8.07 1lc2A3 GLN 42 HA 0.13 0.05 0.31 -0.75 4.36 4.10 1lc2A3 GLN 42 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.14 1lc2A3 GLN 42 HB3 -0.11 0.04 -0.12 -0.04 2.02 1.78 1lc2A3 GLN 42 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.31 1lc2A3 GLN 42 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.32 1lc2A3 GLN 42 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.86 1lc2A3 GLN 42 HE22 0.03 0.02 -0.04 -0.04 7.69 7.67 1lc2A3 ALA 43 H 0.20 0.32 0.24 -0.55 8.40 8.60 1lc2A3 ALA 43 HA 0.45 0.08 0.38 -0.75 4.34 4.49 1lc2A3 ALA 43 HB3 0.36 0.04 -0.03 -0.04 1.41 1.74 1lc2A3 PRO 44 HA 0.05 0.14 0.42 -0.51 4.44 4.54 1lc2A3 PRO 44 HB2 0.04 0.07 0.17 -0.04 2.28 2.53 1lc2A3 PRO 44 HB3 0.10 0.05 0.08 -0.04 2.02 2.20 1lc2A3 PRO 44 HG2 -0.43 0.04 0.08 -0.04 2.03 1.68 1lc2A3 PRO 44 HG3 0.13 0.06 0.05 -0.04 2.03 2.24 1lc2A3 PRO 44 HD2 -0.02 0.05 0.13 -0.04 3.68 3.81 1lc2A3 PRO 44 HD3 0.22 0.15 0.10 -0.04 3.65 4.09 1lc2A3 GLY 45 H -0.03 0.59 0.11 -0.55 8.43 8.55 1lc2A3 GLY 45 HA2 -0.11 0.05 0.25 -0.51 4.01 3.69 1lc2A3 GLY 45 HA3 -0.07 0.08 0.33 -0.51 4.01 3.85 1lc2A3 PHE 46 H -0.07 -0.04 -0.72 -0.55 8.34 6.96 1lc2A3 PHE 46 HA -0.19 0.06 0.35 -0.75 4.62 4.08 1lc2A3 PHE 46 HB2 -0.32 0.08 -0.11 -0.04 3.15 2.76 1lc2A3 PHE 46 HB3 -0.22 -0.11 -0.09 -0.04 3.06 2.59 1lc2A3 PHE 46 HD2 0.03 -0.01 -0.21 -0.04 7.28 7.05 1lc2A3 PHE 46 HE2 0.20 -0.02 -0.31 -0.04 7.38 7.21 1lc2A3 PHE 46 HZ 0.14 0.18 -0.29 -0.04 7.32 7.31 1lc2A3 THR 47 H -0.29 0.16 0.13 -0.55 8.28 7.74 1lc2A3 THR 47 HA -0.45 0.09 0.34 -0.75 4.39 3.61 1lc2A3 THR 47 HB -0.18 -0.04 0.21 -0.04 4.32 4.27 1lc2A3 THR 47 HG23 -0.11 0.01 -0.02 -0.04 1.22 1.06 1lc2A3 TYR 48 H -0.94 0.38 0.27 -0.55 8.29 7.44 1lc2A3 TYR 48 HA -0.32 0.11 0.62 -0.75 4.56 4.22 1lc2A3 TYR 48 HB2 -0.01 -0.15 0.10 -0.04 3.06 2.96 1lc2A3 TYR 48 HB3 -0.29 -0.01 -0.03 -0.04 2.98 2.61 1lc2A3 TYR 48 HD2 0.13 0.01 -0.13 -0.04 7.15 7.12 1lc2A3 TYR 48 HE2 0.09 -0.03 -0.07 -0.04 6.85 6.79 1lc2A3 THR 49 H 0.11 0.04 0.04 -0.55 8.28 7.93 1lc2A3 THR 49 HA 0.05 0.09 0.46 -0.75 4.39 4.23 1lc2A3 THR 49 HB 0.06 0.13 0.08 -0.04 4.32 4.54 1lc2A3 THR 49 HG23 -0.00 -0.02 -0.50 -0.04 1.22 0.66 1lc2A3 ASP 50 H 0.02 0.10 0.09 -0.55 8.40 8.07 1lc2A3 ASP 50 HA 0.01 0.20 0.75 -0.75 4.63 4.84 1lc2A3 ASP 50 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1lc2A3 ASP 50 HB3 0.02 0.11 0.12 -0.04 2.70 2.90 1lc2A3 ALA 51 H -0.01 0.18 0.07 -0.55 8.40 8.10 1lc2A3 ALA 51 HA -0.04 0.07 0.10 -0.75 4.34 3.72 1lc2A3 ALA 51 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1lc2A3 ASN 52 H -0.08 0.46 0.47 -0.55 8.53 8.84 1lc2A3 ASN 52 HA -0.09 0.13 0.46 -0.75 4.76 4.51 1lc2A3 ASN 52 HB2 0.01 0.11 -0.07 -0.04 2.88 2.89 1lc2A3 ASN 52 HB3 -0.07 0.01 -0.12 -0.04 2.79 2.58 1lc2A3 ASN 52 HD21 0.11 0.01 -0.09 -0.04 7.03 7.02 1lc2A3 ASN 52 HD22 0.20 -0.01 -0.08 -0.04 7.74 7.82 1lc2A3 LYS 53 H -0.17 0.29 0.13 -0.55 8.42 8.12 1lc2A3 LYS 53 HA -0.13 0.18 0.19 -0.75 4.32 3.81 1lc2A3 LYS 53 HB2 -0.27 0.08 0.15 -0.04 1.87 1.79 1lc2A3 LYS 53 HB3 -0.12 0.05 0.08 -0.04 1.79 1.76 1lc2A3 LYS 53 HG2 -0.74 0.21 0.03 -0.04 1.46 0.92 1lc2A3 LYS 53 HG3 -0.15 -0.14 -0.17 -0.04 1.46 0.95 1lc2A3 LYS 53 HD2 -0.22 0.00 -0.09 -0.04 1.69 1.35 1lc2A3 LYS 53 HD3 -0.19 -0.19 -0.04 -0.04 1.68 1.23 1lc2A3 LYS 53 HE2 -1.47 0.03 -0.04 -0.04 2.99 1.47 1lc2A3 LYS 53 HE3 -0.27 -0.10 -0.10 -0.04 2.99 2.48 1lc2A3 ASN 54 H -0.09 0.07 -0.18 -0.55 8.53 7.79 1lc2A3 ASN 54 HA -0.04 0.11 0.38 -0.75 4.76 4.46 1lc2A3 ASN 54 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.78 1lc2A3 ASN 54 HB3 -0.05 -0.09 -0.11 -0.04 2.79 2.50 1lc2A3 ASN 54 HD21 -0.03 -0.01 -0.21 -0.04 7.03 6.73 1lc2A3 ASN 54 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.62 1lc2A3 LYS 55 H -0.09 0.13 -0.30 -0.55 8.42 7.60 1lc2A3 LYS 55 HA -0.08 0.12 0.73 -0.75 4.32 4.34 1lc2A3 LYS 55 HB2 -0.09 -0.08 0.01 -0.04 1.87 1.67 1lc2A3 LYS 55 HB3 -0.14 0.00 0.04 -0.04 1.79 1.65 1lc2A3 LYS 55 HG2 -0.09 0.03 -0.00 -0.04 1.46 1.36 1lc2A3 LYS 55 HG3 -0.10 -0.02 -0.04 -0.04 1.46 1.25 1lc2A3 LYS 55 HD2 -0.19 -0.01 -0.14 -0.04 1.69 1.32 1lc2A3 LYS 55 HD3 -0.18 -0.09 -0.75 -0.04 1.68 0.62 1lc2A3 LYS 55 HE2 -0.10 -0.04 -0.08 -0.04 2.99 2.74 1lc2A3 LYS 55 HE3 -0.13 -0.03 -0.12 -0.04 2.99 2.66 1lc2A3 GLY 56 H -0.15 0.42 0.05 -0.55 8.43 8.20 1lc2A3 GLY 56 HA2 -0.22 -0.03 0.44 -0.51 4.01 3.70 1lc2A3 GLY 56 HA3 -0.14 0.13 0.45 -0.51 4.01 3.93 1lc2A3 ILE 57 H -0.37 0.08 0.06 -0.55 8.25 7.46 1lc2A3 ILE 57 HA -0.21 0.18 0.60 -0.75 4.18 4.00 1lc2A3 ILE 57 HB -0.22 0.01 0.06 -0.04 1.89 1.70 1lc2A3 ILE 57 HG12 -0.53 0.07 -0.06 -0.04 1.49 0.94 1lc2A3 ILE 57 HG13 -0.57 -0.08 0.03 -0.04 1.21 0.55 1lc2A3 ILE 57 HG23 -0.48 0.03 0.01 -0.04 0.93 0.45 1lc2A3 ILE 57 HD13 -1.41 -0.03 -0.30 -0.04 0.88 -0.90 1lc2A3 THR 58 H -0.44 -0.10 -0.34 -0.55 8.28 6.85 1lc2A3 THR 58 HA -0.35 -0.16 0.14 -0.75 4.39 3.26 1lc2A3 THR 58 HB -0.11 0.16 0.02 -0.04 4.32 4.36 1lc2A3 THR 58 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 1lc2A3 TRP 59 H -0.21 0.17 -0.20 -0.55 7.97 7.18 1lc2A3 TRP 59 HA 0.12 -0.01 0.62 -0.75 4.62 4.60 1lc2A3 TRP 59 HB2 0.14 0.22 -0.16 -0.04 3.23 3.39 1lc2A3 TRP 59 HB3 0.29 -0.04 -0.13 -0.04 3.23 3.30 1lc2A3 TRP 59 HD1 0.02 0.30 0.13 -0.04 7.22 7.63 1lc2A3 TRP 59 HE1 -0.04 -0.01 0.03 -0.04 10.20 10.14 1lc2A3 TRP 59 HE3 0.09 -0.14 -0.22 -0.04 7.59 7.28 1lc2A3 TRP 59 HZ2 -0.35 0.00 -0.07 -0.04 7.44 6.98 1lc2A3 TRP 59 HZ3 -0.01 0.14 -0.37 -0.04 7.13 6.84 1lc2A3 TRP 59 HH2 -1.29 0.04 -0.08 -0.04 7.19 5.82 1lc2A3 LYS 60 H 0.38 0.01 -0.02 -0.55 8.42 8.24 1lc2A3 LYS 60 HA -0.00 0.11 0.65 -0.75 4.32 4.32 1lc2A3 LYS 60 HB2 -0.06 0.09 0.00 -0.04 1.87 1.85 1lc2A3 LYS 60 HB3 0.02 0.20 -0.33 -0.04 1.79 1.65 1lc2A3 LYS 60 HG2 0.03 -0.26 0.02 -0.04 1.46 1.21 1lc2A3 LYS 60 HG3 -0.06 -0.06 -0.00 -0.04 1.46 1.30 1lc2A3 LYS 60 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 1lc2A3 LYS 60 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.64 1lc2A3 LYS 60 HE2 -0.01 -0.03 -0.27 -0.04 2.99 2.65 1lc2A3 LYS 60 HE3 0.02 0.08 -0.07 -0.04 2.99 2.97 1lc2A3 GLU 61 H -0.10 -0.00 0.04 -0.55 8.60 7.99 1lc2A3 GLU 61 HA -0.52 0.08 0.29 -0.75 4.29 3.38 1lc2A3 GLU 61 HB2 -0.22 0.01 0.10 -0.04 2.09 1.95 1lc2A3 GLU 61 HB3 -0.79 0.23 0.40 -0.04 1.99 1.79 1lc2A3 GLU 61 HG2 -0.27 0.02 -0.33 -0.04 2.34 1.72 1lc2A3 GLU 61 HG3 -0.14 -0.10 0.02 -0.04 2.34 2.08 1lc2A3 GLU 62 H -0.08 0.27 0.11 -0.55 8.60 8.35 1lc2A3 GLU 62 HA -0.00 0.12 0.35 -0.75 4.29 4.01 1lc2A3 GLU 62 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 1lc2A3 GLU 62 HB3 0.00 0.09 0.04 -0.04 1.99 2.09 1lc2A3 GLU 62 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 1lc2A3 GLU 62 HG3 -0.05 -0.05 0.11 -0.04 2.34 2.30 1lc2A3 THR 63 H 0.10 0.08 -0.07 -0.55 8.28 7.85 1lc2A3 THR 63 HA 0.02 0.11 0.33 -0.75 4.39 4.10 1lc2A3 THR 63 HB 0.22 0.03 -0.01 -0.04 4.32 4.51 1lc2A3 THR 63 HG23 0.08 0.07 0.05 -0.04 1.22 1.38 1lc2A3 LEU 64 H 0.34 0.19 -0.34 -0.55 8.37 8.01 1lc2A3 LEU 64 HA 0.52 0.08 0.55 -0.75 4.35 4.74 1lc2A3 LEU 64 HB2 0.44 -0.11 0.06 -0.04 1.64 1.99 1lc2A3 LEU 64 HB3 0.25 0.10 -0.06 -0.04 1.64 1.89 1lc2A3 LEU 64 HG -0.67 -0.01 -0.03 -0.04 1.64 0.88 1lc2A3 LEU 64 HD13 -0.12 0.00 -0.08 -0.04 0.93 0.69 1lc2A3 LEU 64 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1lc2A3 MET 65 H 0.13 0.31 -0.20 -0.55 8.47 8.17 1lc2A3 MET 65 HA 0.08 0.06 0.59 -0.75 4.52 4.49 1lc2A3 MET 65 HB2 0.03 0.13 0.17 -0.04 2.15 2.43 1lc2A3 MET 65 HB3 0.03 -0.02 0.01 -0.04 2.03 2.01 1lc2A3 MET 65 HG2 0.07 0.04 -0.08 -0.04 2.63 2.62 1lc2A3 MET 65 HG3 0.07 0.08 -0.02 -0.04 2.56 2.65 1lc2A3 MET 65 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.94 1lc2A3 GLU 66 H -0.04 0.41 -0.03 -0.55 8.60 8.39 1lc2A3 GLU 66 HA -0.11 0.05 0.34 -0.75 4.29 3.81 1lc2A3 GLU 66 HB2 -0.26 -0.01 0.08 -0.04 2.09 1.85 1lc2A3 GLU 66 HB3 -0.94 0.06 0.08 -0.04 1.99 1.15 1lc2A3 GLU 66 HG2 -0.39 0.01 -0.02 -0.04 2.34 1.90 1lc2A3 GLU 66 HG3 -0.52 0.03 -0.11 -0.04 2.34 1.70 1lc2A3 TYR 67 H 0.03 0.41 -0.25 -0.55 8.29 7.93 1lc2A3 TYR 67 HA 0.20 0.03 0.30 -0.75 4.56 4.33 1lc2A3 TYR 67 HB2 0.66 0.04 0.09 -0.04 3.06 3.82 1lc2A3 TYR 67 HB3 0.33 -0.05 0.25 -0.04 2.98 3.47 1lc2A3 TYR 67 HD2 0.22 0.02 0.02 -0.04 7.15 7.37 1lc2A3 TYR 67 HE2 0.06 0.00 -0.05 -0.04 6.85 6.83 1lc2A3 LEU 68 H 0.17 0.62 -0.03 -0.55 8.37 8.58 1lc2A3 LEU 68 HA -0.29 0.06 0.28 -0.75 4.35 3.65 1lc2A3 LEU 68 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 1lc2A3 LEU 68 HB3 0.00 -0.14 0.04 -0.04 1.64 1.50 1lc2A3 LEU 68 HG 0.09 0.02 0.01 -0.04 1.64 1.73 1lc2A3 LEU 68 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1lc2A3 LEU 68 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.48 1lc2A3 GLU 69 H -0.00 0.39 -0.39 -0.55 8.60 8.04 1lc2A3 GLU 69 HA -0.03 0.01 0.76 -0.75 4.29 4.29 1lc2A3 GLU 69 HB2 -0.01 0.16 0.10 -0.04 2.09 2.30 1lc2A3 GLU 69 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 1lc2A3 GLU 69 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1lc2A3 GLU 69 HG3 -0.00 -0.07 -0.00 -0.04 2.34 2.23 1lc2A3 ASN 70 H -0.01 0.43 -0.18 -0.55 8.53 8.22 1lc2A3 ASN 70 HA 0.00 0.09 0.58 -0.75 4.76 4.68 1lc2A3 ASN 70 HB2 0.02 -0.02 -0.33 -0.04 2.88 2.51 1lc2A3 ASN 70 HB3 0.07 -0.12 0.16 -0.04 2.79 2.85 1lc2A3 ASN 70 HD21 -0.01 0.73 0.41 -0.04 7.03 8.12 1lc2A3 ASN 70 HD22 0.00 -0.11 0.08 -0.04 7.74 7.67 1lc2A3 PRO 71 HA 0.26 0.01 0.17 -0.51 4.44 4.37 1lc2A3 PRO 71 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1lc2A3 PRO 71 HB3 -0.71 -0.02 -0.05 -0.04 2.02 1.20 1lc2A3 PRO 71 HG2 -0.04 -0.08 0.21 -0.04 2.03 2.08 1lc2A3 PRO 71 HG3 -0.20 0.01 0.04 -0.04 2.03 1.84 1lc2A3 PRO 71 HD2 -0.04 0.06 0.20 -0.04 3.68 3.86 1lc2A3 PRO 71 HD3 -0.10 0.28 0.13 -0.04 3.65 3.91 1lc2A3 LYS 72 H 0.06 0.18 0.07 -0.55 8.42 8.18 1lc2A3 LYS 72 HA 0.11 0.15 0.33 -0.75 4.32 4.16 1lc2A3 LYS 72 HB2 0.04 -0.03 0.00 -0.04 1.87 1.85 1lc2A3 LYS 72 HB3 0.05 0.03 -0.01 -0.04 1.79 1.82 1lc2A3 LYS 72 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.40 1lc2A3 LYS 72 HG3 0.08 0.19 -0.04 -0.04 1.46 1.64 1lc2A3 LYS 72 HD2 0.02 -0.07 0.14 -0.04 1.69 1.74 1lc2A3 LYS 72 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1lc2A3 LYS 72 HE2 0.07 0.18 0.16 -0.04 2.99 3.36 1lc2A3 LYS 72 HE3 0.02 -0.12 0.16 -0.04 2.99 3.01 1lc2A3 LYS 73 H 0.10 0.11 -0.52 -0.55 8.42 7.56 1lc2A3 LYS 73 HA 0.07 0.07 0.64 -0.75 4.32 4.34 1lc2A3 LYS 73 HB2 0.06 -0.07 0.03 -0.04 1.87 1.85 1lc2A3 LYS 73 HB3 0.10 0.15 0.07 -0.04 1.79 2.07 1lc2A3 LYS 73 HG2 0.08 0.01 -0.12 -0.04 1.46 1.40 1lc2A3 LYS 73 HG3 0.05 -0.03 0.03 -0.04 1.46 1.47 1lc2A3 LYS 73 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.64 1lc2A3 LYS 73 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1lc2A3 LYS 73 HE2 0.08 0.08 -0.04 -0.04 2.99 3.08 1lc2A3 LYS 73 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 1lc2A3 TYR 74 H 0.26 0.58 0.07 -0.55 8.29 8.65 1lc2A3 TYR 74 HA 0.07 0.00 0.36 -0.75 4.56 4.23 1lc2A3 TYR 74 HB2 0.13 0.10 -0.03 -0.04 3.06 3.22 1lc2A3 TYR 74 HB3 0.24 0.01 0.06 -0.04 2.98 3.25 1lc2A3 TYR 74 HD2 0.19 0.00 -0.04 -0.04 7.15 7.26 1lc2A3 TYR 74 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.77 1lc2A3 ILE 75 H 0.19 0.70 -0.10 -0.55 8.25 8.49 1lc2A3 ILE 75 HA -0.09 0.16 0.72 -0.75 4.18 4.23 1lc2A3 ILE 75 HB 0.02 -0.11 0.13 -0.04 1.89 1.89 1lc2A3 ILE 75 HG12 0.30 -0.02 -0.19 -0.04 1.49 1.54 1lc2A3 ILE 75 HG13 0.37 0.11 0.11 -0.04 1.21 1.76 1lc2A3 ILE 75 HG23 -0.28 0.00 0.02 -0.04 0.93 0.63 1lc2A3 ILE 75 HD13 0.12 -0.04 -0.04 -0.04 0.88 0.88 1lc2A3 PRO 76 HA 0.04 0.42 0.13 -0.51 4.44 4.52 1lc2A3 PRO 76 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 1lc2A3 PRO 76 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1lc2A3 PRO 76 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.02 1lc2A3 PRO 76 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 1lc2A3 PRO 76 HD2 -0.05 0.04 0.15 -0.04 3.68 3.79 1lc2A3 PRO 76 HD3 -0.03 0.25 0.07 -0.04 3.65 3.90 1lc2A3 GLY 77 H 0.02 0.53 -0.03 -0.55 8.43 8.40 1lc2A3 GLY 77 HA2 0.03 0.10 0.58 -0.51 4.01 4.21 1lc2A3 GLY 77 HA3 0.02 -0.15 0.25 -0.51 4.01 3.62 1lc2A3 THR 78 H 0.10 0.57 -0.20 -0.55 8.28 8.21 1lc2A3 THR 78 HA 0.15 -0.00 0.34 -0.75 4.39 4.12 1lc2A3 THR 78 HB 0.28 0.19 0.10 -0.04 4.32 4.84 1lc2A3 THR 78 HG23 0.39 -0.02 -0.02 -0.04 1.22 1.53 1lc2A3 LYS 79 H 0.10 0.58 0.27 -0.55 8.42 8.82 1lc2A3 LYS 79 HA 0.07 0.11 0.32 -0.75 4.32 4.07 1lc2A3 LYS 79 HB2 0.06 0.09 0.12 -0.04 1.87 2.10 1lc2A3 LYS 79 HB3 0.07 -0.02 0.12 -0.04 1.79 1.92 1lc2A3 LYS 79 HG2 0.05 -0.01 0.09 -0.04 1.46 1.55 1lc2A3 LYS 79 HG3 0.05 0.03 0.02 -0.04 1.46 1.51 1lc2A3 LYS 79 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 1lc2A3 LYS 79 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 1lc2A3 LYS 79 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1lc2A3 LYS 79 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1lc2A3 MET 80 H 0.14 0.38 -0.89 -0.55 8.47 7.55 1lc2A3 MET 80 HA 0.13 0.03 0.31 -0.75 4.52 4.24 1lc2A3 MET 80 HB2 0.22 -0.00 -0.00 -0.04 2.15 2.33 1lc2A3 MET 80 HB3 0.14 0.06 0.09 -0.04 2.03 2.28 1lc2A3 MET 80 HG2 0.16 -0.19 -0.28 -0.04 2.63 2.28 1lc2A3 MET 80 HG3 0.15 0.07 -0.17 -0.04 2.56 2.57 1lc2A3 MET 80 HE3 -0.18 -0.01 -0.10 -0.04 2.10 1.77 1lc2A3 ILE 81 H 0.09 0.17 0.15 -0.55 8.25 8.12 1lc2A3 ILE 81 HA 0.07 0.10 0.52 -0.75 4.18 4.11 1lc2A3 ILE 81 HB 0.06 -0.00 0.23 -0.04 1.89 2.14 1lc2A3 ILE 81 HG12 0.05 0.05 0.06 -0.04 1.49 1.61 1lc2A3 ILE 81 HG13 0.07 0.01 0.15 -0.04 1.21 1.40 1lc2A3 ILE 81 HG23 0.05 0.00 0.04 -0.04 0.93 0.98 1lc2A3 ILE 81 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 1lc2A3 PHE 82 H 0.11 0.48 0.11 -0.55 8.34 8.48 1lc2A3 PHE 82 HA -0.02 0.10 0.38 -0.75 4.62 4.32 1lc2A3 PHE 82 HB2 -0.02 0.13 -0.16 -0.04 3.15 3.05 1lc2A3 PHE 82 HB3 -0.03 -0.07 -0.13 -0.04 3.06 2.79 1lc2A3 PHE 82 HD2 -0.04 -0.00 -0.03 -0.04 7.28 7.16 1lc2A3 PHE 82 HE2 -0.04 -0.10 -0.13 -0.04 7.38 7.06 1lc2A3 PHE 82 HZ -0.04 -0.16 0.03 -0.04 7.32 7.10 1lc2A3 ALA 83 H 0.04 0.18 0.13 -0.55 8.40 8.20 1lc2A3 ALA 83 HA -0.06 -0.02 0.40 -0.75 4.34 3.91 1lc2A3 ALA 83 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 1lc2A3 GLY 84 H -0.57 0.68 -0.15 -0.55 8.43 7.84 1lc2A3 GLY 84 HA2 -0.09 0.03 0.36 -0.51 4.01 3.79 1lc2A3 GLY 84 HA3 -0.15 0.16 0.51 -0.51 4.01 4.02 1lc2A3 ILE 85 H -0.02 0.18 0.09 -0.55 8.25 7.95 1lc2A3 ILE 85 HA 0.11 0.18 0.60 -0.75 4.18 4.32 1lc2A3 ILE 85 HB 0.16 0.06 -0.04 -0.04 1.89 2.03 1lc2A3 ILE 85 HG12 0.08 -0.11 0.02 -0.04 1.49 1.44 1lc2A3 ILE 85 HG13 0.19 0.08 0.05 -0.04 1.21 1.49 1lc2A3 ILE 85 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.78 1lc2A3 ILE 85 HD13 0.09 0.01 -0.17 -0.04 0.88 0.76 1lc2A3 LYS 86 H 0.07 0.13 0.14 -0.55 8.42 8.20 1lc2A3 LYS 86 HA -0.02 0.14 0.23 -0.75 4.32 3.90 1lc2A3 LYS 86 HB2 0.03 -0.09 0.12 -0.04 1.87 1.90 1lc2A3 LYS 86 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1lc2A3 LYS 86 HG2 0.07 0.01 0.11 -0.04 1.46 1.61 1lc2A3 LYS 86 HG3 0.04 -0.00 0.06 -0.04 1.46 1.52 1lc2A3 LYS 86 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1lc2A3 LYS 86 HD3 -0.01 0.06 0.03 -0.04 1.68 1.72 1lc2A3 LYS 86 HE2 0.05 0.04 0.03 -0.04 2.99 3.07 1lc2A3 LYS 86 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1lc2A3 LYS 87 H 0.02 0.10 -0.23 -0.55 8.42 7.76 1lc2A3 LYS 87 HA -0.00 0.19 0.52 -0.75 4.32 4.28 1lc2A3 LYS 87 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1lc2A3 LYS 87 HB3 0.00 0.25 -0.10 -0.04 1.79 1.91 1lc2A3 LYS 87 HG2 0.02 -0.10 0.02 -0.04 1.46 1.35 1lc2A3 LYS 87 HG3 0.02 -0.17 -0.08 -0.04 1.46 1.19 1lc2A3 LYS 87 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1lc2A3 LYS 87 HD3 0.01 0.09 -0.04 -0.04 1.68 1.70 1lc2A3 LYS 87 HE2 0.01 0.12 -0.18 -0.04 2.99 2.90 1lc2A3 LYS 87 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.82 1lc2A3 LYS 88 H 0.01 0.28 0.14 -0.55 8.42 8.29 1lc2A3 LYS 88 HA 0.02 0.08 0.25 -0.75 4.32 3.92 1lc2A3 LYS 88 HB2 0.01 0.05 0.11 -0.04 1.87 2.01 1lc2A3 LYS 88 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 1lc2A3 LYS 88 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 1lc2A3 LYS 88 HG3 0.01 -0.11 0.06 -0.04 1.46 1.37 1lc2A3 LYS 88 HD2 0.02 -0.03 -0.33 -0.04 1.69 1.30 1lc2A3 LYS 88 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1lc2A3 LYS 88 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1lc2A3 LYS 88 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1lc2A3 THR 89 H 0.02 0.10 -0.28 -0.55 8.28 7.57 1lc2A3 THR 89 HA 0.02 0.17 0.51 -0.75 4.39 4.34 1lc2A3 THR 89 HB 0.02 -0.02 0.03 -0.04 4.32 4.30 1lc2A3 THR 89 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1lc2A3 GLU 90 H 0.03 0.31 -0.15 -0.55 8.60 8.25 1lc2A3 GLU 90 HA 0.05 -0.02 0.31 -0.75 4.29 3.88 1lc2A3 GLU 90 HB2 0.05 0.12 0.08 -0.04 2.09 2.30 1lc2A3 GLU 90 HB3 0.06 0.01 -0.00 -0.04 1.99 2.01 1lc2A3 GLU 90 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 1lc2A3 GLU 90 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1lc2A3 ARG 91 H 0.05 0.21 -0.31 -0.55 8.46 7.85 1lc2A3 ARG 91 HA 0.08 0.04 0.41 -0.75 4.34 4.11 1lc2A3 ARG 91 HB2 0.04 -0.02 0.00 -0.04 1.90 1.88 1lc2A3 ARG 91 HB3 0.04 0.15 0.15 -0.04 1.80 2.10 1lc2A3 ARG 91 HG2 0.03 0.05 -0.01 -0.04 1.67 1.69 1lc2A3 ARG 91 HG3 0.05 -0.01 -0.12 -0.04 1.67 1.55 1lc2A3 ARG 91 HD2 0.06 -0.04 -0.03 -0.04 3.22 3.17 1lc2A3 ARG 91 HD3 0.06 0.12 0.09 -0.04 3.22 3.45 1lc2A3 GLU 92 H 0.05 0.49 -0.10 -0.55 8.60 8.49 1lc2A3 GLU 92 HA 0.05 -0.00 0.49 -0.75 4.29 4.07 1lc2A3 GLU 92 HB2 0.04 0.26 0.21 -0.04 2.09 2.56 1lc2A3 GLU 92 HB3 0.04 0.00 0.01 -0.04 1.99 2.00 1lc2A3 GLU 92 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 1lc2A3 GLU 92 HG3 0.03 0.07 0.11 -0.04 2.34 2.51 1lc2A3 ASP 93 H 0.06 0.55 -0.09 -0.55 8.40 8.37 1lc2A3 ASP 93 HA 0.07 0.31 0.35 -0.75 4.63 4.60 1lc2A3 ASP 93 HB2 0.06 0.15 0.14 -0.04 2.71 3.02 1lc2A3 ASP 93 HB3 0.07 -0.11 -0.12 -0.04 2.70 2.50 1lc2A3 LEU 94 H 0.12 0.68 -0.13 -0.55 8.37 8.49 1lc2A3 LEU 94 HA 0.31 -0.05 0.46 -0.75 4.35 4.33 1lc2A3 LEU 94 HB2 0.16 0.20 0.12 -0.04 1.64 2.08 1lc2A3 LEU 94 HB3 0.20 0.01 -0.11 -0.04 1.64 1.70 1lc2A3 LEU 94 HG 0.47 -0.01 0.01 -0.04 1.64 2.06 1lc2A3 LEU 94 HD13 0.18 -0.02 0.00 -0.04 0.93 1.05 1lc2A3 LEU 94 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.92 1lc2A3 ILE 95 H 0.13 0.40 -0.39 -0.55 8.25 7.84 1lc2A3 ILE 95 HA 0.30 -0.01 0.57 -0.75 4.18 4.29 1lc2A3 ILE 95 HB 0.09 0.19 0.22 -0.04 1.89 2.35 1lc2A3 ILE 95 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.42 1lc2A3 ILE 95 HG13 0.11 -0.08 0.10 -0.04 1.21 1.30 1lc2A3 ILE 95 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1lc2A3 ILE 95 HD13 0.20 0.03 -0.05 -0.04 0.88 1.02 1lc2A3 ALA 96 H 0.10 0.46 -0.06 -0.55 8.40 8.35 1lc2A3 ALA 96 HA 0.06 0.02 0.35 -0.75 4.34 4.02 1lc2A3 ALA 96 HB3 0.06 0.02 0.15 -0.04 1.41 1.60 1lc2A3 TYR 97 H 0.17 0.65 0.03 -0.55 8.29 8.59 1lc2A3 TYR 97 HA -0.02 0.01 0.45 -0.75 4.56 4.24 1lc2A3 TYR 97 HB2 -0.02 -0.09 0.07 -0.04 3.06 2.98 1lc2A3 TYR 97 HB3 -0.01 0.04 0.13 -0.04 2.98 3.10 1lc2A3 TYR 97 HD2 -0.11 -0.02 -0.02 -0.04 7.15 6.95 1lc2A3 TYR 97 HE2 -0.88 0.02 -0.04 -0.04 6.85 5.91 1lc2A3 LEU 98 H -0.25 0.67 -0.04 -0.55 8.37 8.20 1lc2A3 LEU 98 HA -0.93 0.03 0.33 -0.75 4.35 3.03 1lc2A3 LEU 98 HB2 -0.27 0.10 0.17 -0.04 1.64 1.59 1lc2A3 LEU 98 HB3 -0.96 -0.04 0.01 -0.04 1.64 0.62 1lc2A3 LEU 98 HG -0.65 -0.00 0.04 -0.04 1.64 0.98 1lc2A3 LEU 98 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 1lc2A3 LEU 98 HD23 -0.77 0.00 -0.06 -0.04 0.89 0.02 1lc2A3 LYS 99 H 0.12 0.68 -0.15 -0.55 8.42 8.51 1lc2A3 LYS 99 HA 0.26 0.03 0.44 -0.75 4.32 4.30 1lc2A3 LYS 99 HB2 0.14 -0.00 0.15 -0.04 1.87 2.12 1lc2A3 LYS 99 HB3 0.06 0.08 0.13 -0.04 1.79 2.02 1lc2A3 LYS 99 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1lc2A3 LYS 99 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 1lc2A3 LYS 99 HD2 -0.13 0.01 0.10 -0.04 1.69 1.62 1lc2A3 LYS 99 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.62 1lc2A3 LYS 99 HE2 0.30 0.00 0.10 -0.04 2.99 3.36 1lc2A3 LYS 99 HE3 0.05 0.01 0.06 -0.04 2.99 3.07 1lc2A3 LYS 100 H -0.07 0.43 -0.45 -0.55 8.42 7.78 1lc2A3 LYS 100 HA -0.02 0.08 0.77 -0.75 4.32 4.40 1lc2A3 LYS 100 HB2 -0.00 -0.07 0.18 -0.04 1.87 1.94 1lc2A3 LYS 100 HB3 0.00 -0.03 0.02 -0.04 1.79 1.75 1lc2A3 LYS 100 HG2 0.02 0.10 0.10 -0.04 1.46 1.64 1lc2A3 LYS 100 HG3 -0.00 0.13 -0.00 -0.04 1.46 1.54 1lc2A3 LYS 100 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 1lc2A3 LYS 100 HD3 0.05 -0.09 0.01 -0.04 1.68 1.61 1lc2A3 LYS 100 HE2 0.01 0.00 0.06 -0.04 2.99 3.03 1lc2A3 LYS 100 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1lc2A3 ALA 101 H -0.20 0.52 -0.11 -0.55 8.40 8.06 1lc2A3 ALA 101 HA -0.11 0.32 0.72 -0.75 4.34 4.51 1lc2A3 ALA 101 HB3 -0.39 -0.01 0.11 -0.04 1.41 1.08 1lc2A3 THR 102 H -0.07 0.21 0.00 -0.55 8.28 7.88 1lc2A3 THR 102 HA -0.05 0.06 0.75 -0.75 4.39 4.40 1lc2A3 THR 102 HB 0.04 0.04 0.18 -0.04 4.32 4.54 1lc2A3 THR 102 HG23 0.10 0.02 0.12 -0.04 1.22 1.42 1lc2A3 ASN 103 H -0.03 0.03 -0.45 -0.55 8.53 7.52 1lc2A3 ASN 103 HA -0.00 0.12 0.61 -0.75 4.76 4.73 1lc2A3 ASN 103 HB2 0.00 -0.04 0.07 -0.04 2.88 2.87 1lc2A3 ASN 103 HB3 0.01 0.09 -0.21 -0.04 2.79 2.64 1lc2A3 ASN 103 HD21 0.01 -0.07 -0.20 -0.04 7.03 6.74 1lc2A3 ASN 103 HD22 0.01 0.55 0.24 -0.04 7.74 8.50 1lc2A3 GLU 104 H -0.03 0.30 -0.20 -0.55 8.60 8.13 1lc2A3 GLU 104 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1lc2A3 GLU 104 HB2 -0.01 0.04 -0.32 -0.04 2.09 1.76 1lc2A3 GLU 104 HB3 -0.01 0.27 0.02 -0.04 1.99 2.22 1lc2A3 GLU 104 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 1lc2A3 GLU 104 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34