============================================================================= 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 -10.300 -7.754 -1.994 -99.200 -91.000 HIS 18 0.900 -11.008 -13.242 -5.517 -99.200 -91.000 HIS 26 0.900 -16.713 -19.661 -1.163 -99.200 -91.000 HIS 33 0.900 -8.590 -19.220 1.379 -99.200 -91.000 PHE 36 1.000 -0.151 -12.219 2.777 -99.200 -91.000 PHE 46 1.000 -14.435 -20.537 -6.967 -99.200 -91.000 TYR 48 0.840 -10.522 -24.597 -6.356 -99.200 -91.000 TRP 59 1.040 -2.520 -17.921 -2.250 -99.200 -91.000 TRP6 59 1.020 -1.595 -17.294 -4.374 -99.200 -91.000 TYR 67 0.840 -2.954 -15.175 -8.517 -99.200 -91.000 TYR 74 0.840 3.600 -17.396 -8.902 -99.200 -91.000 PHE 82 1.000 -8.218 -6.192 -12.150 -99.200 -91.000 TYR 97 0.840 -7.788 -5.986 2.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lc2A29 GLY 1 HA2 0.03 -0.13 0.14 -0.51 4.01 3.54 1lc2A29 GLY 1 HA3 0.02 0.01 -0.13 -0.51 4.01 3.41 1lc2A29 ASP 2 H 0.02 0.07 0.03 -0.55 8.40 7.98 1lc2A29 ASP 2 HA 0.01 0.22 0.61 -0.75 4.63 4.71 1lc2A29 ASP 2 HB2 0.01 -0.08 0.16 -0.04 2.71 2.76 1lc2A29 ASP 2 HB3 0.00 -0.00 0.05 -0.04 2.70 2.71 1lc2A29 VAL 3 H 0.01 0.32 0.15 -0.55 8.24 8.17 1lc2A29 VAL 3 HA 0.05 0.06 0.11 -0.75 4.13 3.60 1lc2A29 VAL 3 HB 0.00 0.08 0.02 -0.04 2.12 2.19 1lc2A29 VAL 3 HG13 -0.00 0.02 0.04 -0.04 0.97 0.98 1lc2A29 VAL 3 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 1lc2A29 GLU 4 H -0.00 0.12 -0.17 -0.55 8.60 8.00 1lc2A29 GLU 4 HA -0.04 0.14 0.47 -0.75 4.29 4.11 1lc2A29 GLU 4 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.01 1lc2A29 GLU 4 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 1lc2A29 GLU 4 HG2 -0.01 0.07 0.01 -0.04 2.34 2.36 1lc2A29 GLU 4 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1lc2A29 LYS 5 H -0.01 0.36 -0.11 -0.55 8.42 8.10 1lc2A29 LYS 5 HA -0.03 0.11 0.62 -0.75 4.32 4.27 1lc2A29 LYS 5 HB2 0.00 0.05 0.12 -0.04 1.87 1.99 1lc2A29 LYS 5 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 1lc2A29 LYS 5 HG2 -0.01 0.04 0.00 -0.04 1.46 1.45 1lc2A29 LYS 5 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1lc2A29 LYS 5 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1lc2A29 LYS 5 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 1lc2A29 LYS 5 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1lc2A29 LYS 5 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 1lc2A29 GLY 6 H -0.01 0.35 -0.29 -0.55 8.43 7.93 1lc2A29 GLY 6 HA2 0.05 -0.05 0.02 -0.51 4.01 3.52 1lc2A29 GLY 6 HA3 0.08 0.25 0.04 -0.51 4.01 3.86 1lc2A29 LYS 7 H -0.28 0.33 -0.16 -0.55 8.42 7.76 1lc2A29 LYS 7 HA -1.25 0.04 0.46 -0.75 4.32 2.82 1lc2A29 LYS 7 HB2 -0.46 0.01 0.09 -0.04 1.87 1.47 1lc2A29 LYS 7 HB3 -0.72 0.03 0.12 -0.04 1.79 1.18 1lc2A29 LYS 7 HG2 -0.17 0.05 0.14 -0.04 1.46 1.43 1lc2A29 LYS 7 HG3 -0.17 0.02 0.04 -0.04 1.46 1.31 1lc2A29 LYS 7 HD2 -0.12 0.00 0.03 -0.04 1.69 1.56 1lc2A29 LYS 7 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 1lc2A29 LYS 7 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 1lc2A29 LYS 7 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93 1lc2A29 LYS 8 H -0.13 0.19 -0.40 -0.55 8.42 7.52 1lc2A29 LYS 8 HA -0.05 0.06 0.35 -0.75 4.32 3.92 1lc2A29 LYS 8 HB2 -0.04 0.06 0.22 -0.04 1.87 2.07 1lc2A29 LYS 8 HB3 -0.03 -0.00 0.01 -0.04 1.79 1.73 1lc2A29 LYS 8 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.42 1lc2A29 LYS 8 HG3 -0.06 0.08 0.12 -0.04 1.46 1.55 1lc2A29 LYS 8 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 1lc2A29 LYS 8 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1lc2A29 LYS 8 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1lc2A29 LYS 8 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1lc2A29 ILE 9 H -0.02 0.69 0.04 -0.55 8.25 8.41 1lc2A29 ILE 9 HA -0.01 0.08 0.48 -0.75 4.18 3.98 1lc2A29 ILE 9 HB 0.01 0.01 0.11 -0.04 1.89 1.98 1lc2A29 ILE 9 HG12 0.04 -0.07 0.03 -0.04 1.49 1.45 1lc2A29 ILE 9 HG13 0.02 -0.00 0.01 -0.04 1.21 1.20 1lc2A29 ILE 9 HG23 0.05 0.01 -0.00 -0.04 0.93 0.95 1lc2A29 ILE 9 HD13 0.01 0.01 0.05 -0.04 0.88 0.90 1lc2A29 PHE 10 H 0.09 0.56 -0.17 -0.55 8.34 8.26 1lc2A29 PHE 10 HA -0.03 -0.00 0.54 -0.75 4.62 4.38 1lc2A29 PHE 10 HB2 0.06 0.06 0.14 -0.04 3.15 3.37 1lc2A29 PHE 10 HB3 -0.22 0.13 0.22 -0.04 3.06 3.16 1lc2A29 PHE 10 HD2 0.06 0.04 -0.11 -0.04 7.28 7.23 1lc2A29 PHE 10 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1lc2A29 PHE 10 HZ 0.01 0.08 -0.05 -0.04 7.32 7.32 1lc2A29 VAL 11 H 0.10 0.72 -0.05 -0.55 8.24 8.45 1lc2A29 VAL 11 HA 0.06 -0.12 0.38 -0.75 4.13 3.70 1lc2A29 VAL 11 HB -0.00 0.17 0.20 -0.04 2.12 2.44 1lc2A29 VAL 11 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1lc2A29 VAL 11 HG23 0.07 -0.01 0.08 -0.04 0.95 1.05 1lc2A29 GLN 12 H -0.06 0.16 -0.89 -0.55 8.47 7.14 1lc2A29 GLN 12 HA -0.06 0.12 0.59 -0.75 4.36 4.26 1lc2A29 GLN 12 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1lc2A29 GLN 12 HB3 -0.05 0.08 0.16 -0.04 2.02 2.16 1lc2A29 GLN 12 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.28 1lc2A29 GLN 12 HG3 -0.04 0.00 -0.15 -0.04 2.39 2.16 1lc2A29 GLN 12 HE21 -0.05 0.02 0.22 -0.04 6.97 7.12 1lc2A29 GLN 12 HE22 -0.03 -0.01 0.06 -0.04 7.69 7.67 1lc2A29 LYS 13 H -0.18 0.42 0.17 -0.55 8.42 8.28 1lc2A29 LYS 13 HA -0.28 0.21 0.82 -0.75 4.32 4.32 1lc2A29 LYS 13 HB2 -0.28 0.00 0.05 -0.04 1.87 1.60 1lc2A29 LYS 13 HB3 -0.75 0.02 0.10 -0.04 1.79 1.12 1lc2A29 LYS 13 HG2 -0.07 -0.02 -0.10 -0.04 1.46 1.23 1lc2A29 LYS 13 HG3 0.02 -0.08 0.01 -0.04 1.46 1.37 1lc2A29 LYS 13 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1lc2A29 LYS 13 HD3 -0.08 0.19 -0.15 -0.04 1.68 1.60 1lc2A29 LYS 13 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1lc2A29 LYS 13 HE3 0.08 -0.06 -0.00 -0.04 2.99 2.97 1lc2A29 CYS 14 H -0.42 0.49 0.22 -0.55 8.50 8.25 1lc2A29 CYS 14 HA -0.41 0.20 0.73 -0.75 4.58 4.34 1lc2A29 CYS 14 HB2 -2.02 0.02 0.20 -0.04 2.97 1.13 1lc2A29 CYS 14 HB3 -1.24 -0.00 0.01 -0.04 2.97 1.70 1lc2A29 ALA 15 H -0.52 0.64 0.10 -0.55 8.40 8.07 1lc2A29 ALA 15 HA -0.02 0.12 -0.14 -0.75 4.34 3.55 1lc2A29 ALA 15 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 1lc2A29 GLN 16 H -0.20 0.05 -0.77 -0.55 8.47 7.01 1lc2A29 GLN 16 HA -0.09 0.07 0.28 -0.75 4.36 3.87 1lc2A29 GLN 16 HB2 -0.15 0.05 -0.23 -0.04 2.15 1.78 1lc2A29 GLN 16 HB3 -0.19 0.08 -0.33 -0.04 2.02 1.53 1lc2A29 GLN 16 HG2 -0.08 -0.02 0.02 -0.04 2.40 2.28 1lc2A29 GLN 16 HG3 -0.09 0.04 -0.03 -0.04 2.39 2.27 1lc2A29 GLN 16 HE21 -0.09 0.01 -0.09 -0.04 6.97 6.77 1lc2A29 GLN 16 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.47 1lc2A29 CYS 17 H -0.18 0.35 -0.40 -0.55 8.50 7.73 1lc2A29 CYS 17 HA -0.18 0.11 0.59 -0.75 4.58 4.35 1lc2A29 CYS 17 HB2 -0.32 0.04 -0.09 -0.04 2.97 2.57 1lc2A29 CYS 17 HB3 -0.43 -0.03 -0.12 -0.04 2.97 2.34 1lc2A29 HIS 18 H -0.08 0.48 0.04 -0.55 8.41 8.31 1lc2A29 HIS 18 HA -0.01 0.16 0.66 -0.75 4.63 4.70 1lc2A29 HIS 18 HB2 -0.03 -0.01 -0.06 -0.04 3.26 3.12 1lc2A29 HIS 18 HB3 0.16 -0.13 -0.00 -0.04 3.20 3.18 1lc2A29 HIS 18 HD2 -0.18 0.02 -0.07 -0.04 6.97 6.69 1lc2A29 HIS 18 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 1lc2A29 THR 19 H 0.04 0.24 -0.19 -0.55 8.28 7.82 1lc2A29 THR 19 HA 0.13 -0.09 0.48 -0.75 4.39 4.15 1lc2A29 THR 19 HB 0.02 -0.10 -0.06 -0.04 4.32 4.14 1lc2A29 THR 19 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1lc2A29 VAL 20 H 0.23 0.05 0.22 -0.55 8.24 8.19 1lc2A29 VAL 20 HA 0.08 0.16 0.73 -0.75 4.13 4.35 1lc2A29 VAL 20 HB 0.17 -0.02 0.09 -0.04 2.12 2.32 1lc2A29 VAL 20 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.79 1lc2A29 VAL 20 HG23 0.15 0.04 -0.34 -0.04 0.95 0.76 1lc2A29 GLU 21 H 0.13 0.09 0.18 -0.55 8.60 8.45 1lc2A29 GLU 21 HA 0.03 0.10 0.29 -0.75 4.29 3.96 1lc2A29 GLU 21 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 1lc2A29 GLU 21 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1lc2A29 GLU 21 HG2 -0.02 0.06 0.17 -0.04 2.34 2.50 1lc2A29 GLU 21 HG3 -0.11 -0.05 0.08 -0.04 2.34 2.23 1lc2A29 LYS 22 H 0.05 -0.07 -0.80 -0.55 8.42 7.04 1lc2A29 LYS 22 HA 0.01 0.12 0.56 -0.75 4.32 4.26 1lc2A29 LYS 22 HB2 0.02 0.01 -0.07 -0.04 1.87 1.78 1lc2A29 LYS 22 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1lc2A29 LYS 22 HG2 0.01 0.12 -0.04 -0.04 1.46 1.50 1lc2A29 LYS 22 HG3 0.01 -0.15 -0.54 -0.04 1.46 0.74 1lc2A29 LYS 22 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 1lc2A29 LYS 22 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1lc2A29 LYS 22 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1lc2A29 LYS 22 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1lc2A29 GLY 23 H 0.04 0.40 -0.15 -0.55 8.43 8.17 1lc2A29 GLY 23 HA2 0.03 0.07 0.36 -0.51 4.01 3.96 1lc2A29 GLY 23 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 1lc2A29 GLY 24 H -0.00 0.20 0.14 -0.55 8.43 8.22 1lc2A29 GLY 24 HA2 -0.03 0.03 0.22 -0.51 4.01 3.72 1lc2A29 GLY 24 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 1lc2A29 LYS 25 H -0.06 0.17 0.05 -0.55 8.42 8.02 1lc2A29 LYS 25 HA -0.34 0.15 0.38 -0.75 4.32 3.76 1lc2A29 LYS 25 HB2 -0.12 0.06 0.16 -0.04 1.87 1.94 1lc2A29 LYS 25 HB3 -0.10 0.01 0.09 -0.04 1.79 1.75 1lc2A29 LYS 25 HG2 -0.05 -0.02 0.11 -0.04 1.46 1.47 1lc2A29 LYS 25 HG3 -0.03 0.03 0.10 -0.04 1.46 1.52 1lc2A29 LYS 25 HD2 -0.03 0.03 0.04 -0.04 1.69 1.68 1lc2A29 LYS 25 HD3 -0.04 -0.06 0.08 -0.04 1.68 1.62 1lc2A29 LYS 25 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1lc2A29 LYS 25 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 1lc2A29 HIS 26 H -0.16 0.63 0.09 -0.55 8.41 8.43 1lc2A29 HIS 26 HA -0.13 0.05 0.41 -0.75 4.63 4.21 1lc2A29 HIS 26 HB2 -0.05 0.06 -0.02 -0.04 3.26 3.22 1lc2A29 HIS 26 HB3 -0.36 0.04 -0.07 -0.04 3.20 2.77 1lc2A29 HIS 26 HD2 0.02 -0.02 -0.28 -0.04 6.97 6.64 1lc2A29 HIS 26 HE1 0.10 0.18 -0.49 -0.04 7.75 7.50 1lc2A29 LYS 27 H 0.01 0.67 0.46 -0.55 8.42 9.00 1lc2A29 LYS 27 HA -0.01 0.03 0.41 -0.75 4.32 4.00 1lc2A29 LYS 27 HB2 -0.08 0.09 -0.10 -0.04 1.87 1.75 1lc2A29 LYS 27 HB3 -0.04 0.01 0.00 -0.04 1.79 1.72 1lc2A29 LYS 27 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1lc2A29 LYS 27 HG3 -0.04 -0.05 -0.41 -0.04 1.46 0.93 1lc2A29 LYS 27 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 1lc2A29 LYS 27 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 1lc2A29 LYS 27 HE2 -0.04 -0.11 -0.34 -0.04 2.99 2.47 1lc2A29 LYS 27 HE3 -0.05 0.08 -0.23 -0.04 2.99 2.75 1lc2A29 THR 28 H -0.25 0.72 0.39 -0.55 8.28 8.59 1lc2A29 THR 28 HA -0.03 0.08 0.72 -0.75 4.39 4.41 1lc2A29 THR 28 HB -0.19 0.00 0.07 -0.04 4.32 4.15 1lc2A29 THR 28 HG23 -0.02 -0.02 0.10 -0.04 1.22 1.25 1lc2A29 GLY 29 H -0.54 0.43 0.26 -0.55 8.43 8.03 1lc2A29 GLY 29 HA2 -0.29 0.10 0.46 -0.51 4.01 3.77 1lc2A29 GLY 29 HA3 -0.43 0.00 0.30 -0.51 4.01 3.38 1lc2A29 PRO 30 HA -0.08 0.06 0.10 -0.51 4.44 4.00 1lc2A29 PRO 30 HB2 0.20 0.05 0.06 -0.04 2.28 2.54 1lc2A29 PRO 30 HB3 0.53 -0.01 0.05 -0.04 2.02 2.56 1lc2A29 PRO 30 HG2 0.01 0.17 -0.07 -0.04 2.03 2.10 1lc2A29 PRO 30 HG3 0.23 -0.05 0.02 -0.04 2.03 2.19 1lc2A29 PRO 30 HD2 0.31 0.10 0.09 -0.04 3.68 4.15 1lc2A29 PRO 30 HD3 0.45 0.12 0.14 -0.04 3.65 4.32 1lc2A29 ASN 31 H 0.08 0.24 -0.82 -0.55 8.53 7.48 1lc2A29 ASN 31 HA 0.19 -0.03 0.15 -0.75 4.76 4.32 1lc2A29 ASN 31 HB2 0.14 0.02 -0.05 -0.04 2.88 2.95 1lc2A29 ASN 31 HB3 0.26 0.04 0.09 -0.04 2.79 3.14 1lc2A29 ASN 31 HD21 0.26 0.62 0.44 -0.04 7.03 8.31 1lc2A29 ASN 31 HD22 0.26 -0.08 -0.02 -0.04 7.74 7.86 1lc2A29 LEU 32 H 0.05 0.14 -0.11 -0.55 8.37 7.90 1lc2A29 LEU 32 HA -0.27 0.13 0.63 -0.75 4.35 4.08 1lc2A29 LEU 32 HB2 -0.13 -0.06 0.09 -0.04 1.64 1.51 1lc2A29 LEU 32 HB3 -0.20 0.06 0.05 -0.04 1.64 1.51 1lc2A29 LEU 32 HG -0.13 -0.05 -0.04 -0.04 1.64 1.38 1lc2A29 LEU 32 HD13 -0.29 0.01 -0.08 -0.04 0.93 0.53 1lc2A29 LEU 32 HD23 -0.27 0.01 -0.20 -0.04 0.89 0.39 1lc2A29 HIS 33 H -0.42 0.45 -0.29 -0.55 8.41 7.61 1lc2A29 HIS 33 HA 0.04 0.07 0.50 -0.75 4.63 4.49 1lc2A29 HIS 33 HB2 0.07 -0.09 0.14 -0.04 3.26 3.35 1lc2A29 HIS 33 HB3 0.09 0.04 0.06 -0.04 3.20 3.36 1lc2A29 HIS 33 HD2 0.10 0.04 -0.04 -0.04 6.97 7.02 1lc2A29 HIS 33 HE1 0.19 -0.08 -0.06 -0.04 7.75 7.75 1lc2A29 GLY 34 H 0.16 0.10 0.10 -0.55 8.43 8.25 1lc2A29 GLY 34 HA2 0.11 0.02 0.50 -0.51 4.01 4.12 1lc2A29 GLY 34 HA3 0.09 0.02 0.37 -0.51 4.01 3.98 1lc2A29 LEU 35 H 0.17 0.13 0.21 -0.55 8.37 8.32 1lc2A29 LEU 35 HA 0.22 0.16 0.55 -0.75 4.35 4.53 1lc2A29 LEU 35 HB2 0.13 0.15 -0.04 -0.04 1.64 1.85 1lc2A29 LEU 35 HB3 0.06 -0.12 0.02 -0.04 1.64 1.55 1lc2A29 LEU 35 HG 0.20 -0.04 -0.03 -0.04 1.64 1.73 1lc2A29 LEU 35 HD13 0.02 0.06 -0.26 -0.04 0.93 0.71 1lc2A29 LEU 35 HD23 -0.55 -0.03 -0.09 -0.04 0.89 0.17 1lc2A29 PHE 36 H -0.14 0.09 -0.13 -0.55 8.34 7.61 1lc2A29 PHE 36 HA 0.10 0.00 0.21 -0.75 4.62 4.18 1lc2A29 PHE 36 HB2 0.02 0.12 -0.25 -0.04 3.15 3.00 1lc2A29 PHE 36 HB3 0.03 0.02 0.10 -0.04 3.06 3.15 1lc2A29 PHE 36 HD2 -0.00 -0.02 -0.10 -0.04 7.28 7.12 1lc2A29 PHE 36 HE2 -0.06 -0.04 -0.19 -0.04 7.38 7.05 1lc2A29 PHE 36 HZ -0.05 0.01 -0.13 -0.04 7.32 7.10 1lc2A29 GLY 37 H 0.14 0.34 -0.42 -0.55 8.43 7.94 1lc2A29 GLY 37 HA2 0.05 0.11 0.53 -0.51 4.01 4.19 1lc2A29 GLY 37 HA3 0.06 -0.01 0.34 -0.51 4.01 3.89 1lc2A29 ARG 38 H 0.09 -0.01 -0.16 -0.55 8.46 7.82 1lc2A29 ARG 38 HA 0.01 0.07 0.41 -0.75 4.34 4.08 1lc2A29 ARG 38 HB2 0.10 0.00 -0.23 -0.04 1.90 1.72 1lc2A29 ARG 38 HB3 0.02 0.09 0.11 -0.04 1.80 1.99 1lc2A29 ARG 38 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 1lc2A29 ARG 38 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.60 1lc2A29 ARG 38 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.17 1lc2A29 ARG 38 HD3 0.02 -0.08 0.05 -0.04 3.22 3.16 1lc2A29 LYS 39 H -0.02 0.10 0.16 -0.55 8.42 8.11 1lc2A29 LYS 39 HA -0.12 0.12 0.95 -0.75 4.32 4.51 1lc2A29 LYS 39 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 1lc2A29 LYS 39 HB3 -0.10 0.14 0.26 -0.04 1.79 2.05 1lc2A29 LYS 39 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.37 1lc2A29 LYS 39 HG3 -0.05 0.01 0.05 -0.04 1.46 1.43 1lc2A29 LYS 39 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1lc2A29 LYS 39 HD3 -0.10 0.07 0.08 -0.04 1.68 1.69 1lc2A29 LYS 39 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.77 1lc2A29 LYS 39 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1lc2A29 THR 40 H -0.27 0.44 0.16 -0.55 8.28 8.06 1lc2A29 THR 40 HA 0.12 0.05 0.48 -0.75 4.39 4.29 1lc2A29 THR 40 HB -0.40 -0.08 -0.17 -0.04 4.32 3.62 1lc2A29 THR 40 HG23 -0.12 0.01 -0.14 -0.04 1.22 0.94 1lc2A29 GLY 41 H 0.27 0.16 0.10 -0.55 8.43 8.42 1lc2A29 GLY 41 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1lc2A29 GLY 41 HA3 -0.18 0.09 0.40 -0.51 4.01 3.82 1lc2A29 GLN 42 H 0.14 0.16 -0.74 -0.55 8.47 7.48 1lc2A29 GLN 42 HA 0.06 0.09 0.34 -0.75 4.36 4.09 1lc2A29 GLN 42 HB2 -0.18 0.12 0.07 -0.04 2.15 2.12 1lc2A29 GLN 42 HB3 -0.12 -0.03 0.14 -0.04 2.02 1.98 1lc2A29 GLN 42 HG2 -0.01 0.11 -0.35 -0.04 2.40 2.11 1lc2A29 GLN 42 HG3 -0.04 -0.12 -0.00 -0.04 2.39 2.18 1lc2A29 GLN 42 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.87 1lc2A29 GLN 42 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1lc2A29 ALA 43 H 0.30 0.61 -0.15 -0.55 8.40 8.61 1lc2A29 ALA 43 HA 0.32 0.20 0.44 -0.75 4.34 4.55 1lc2A29 ALA 43 HB3 0.20 -0.02 0.03 -0.04 1.41 1.58 1lc2A29 PRO 44 HA 0.09 0.10 0.47 -0.51 4.44 4.59 1lc2A29 PRO 44 HB2 0.15 0.00 0.21 -0.04 2.28 2.60 1lc2A29 PRO 44 HB3 0.11 0.02 0.12 -0.04 2.02 2.22 1lc2A29 PRO 44 HG2 0.44 0.03 0.03 -0.04 2.03 2.49 1lc2A29 PRO 44 HG3 0.22 0.01 0.09 -0.04 2.03 2.31 1lc2A29 PRO 44 HD2 0.21 0.20 0.15 -0.04 3.68 4.21 1lc2A29 PRO 44 HD3 0.22 0.18 0.25 -0.04 3.65 4.26 1lc2A29 GLY 45 H 0.06 0.50 -0.54 -0.55 8.43 7.90 1lc2A29 GLY 45 HA2 0.04 -0.02 0.24 -0.51 4.01 3.75 1lc2A29 GLY 45 HA3 0.14 0.14 0.64 -0.51 4.01 4.42 1lc2A29 PHE 46 H -0.08 0.21 0.02 -0.55 8.34 7.94 1lc2A29 PHE 46 HA -0.04 0.09 0.42 -0.75 4.62 4.34 1lc2A29 PHE 46 HB2 -0.16 0.14 -0.16 -0.04 3.15 2.93 1lc2A29 PHE 46 HB3 -0.26 -0.07 -0.17 -0.04 3.06 2.52 1lc2A29 PHE 46 HD2 0.09 -0.02 -0.21 -0.04 7.28 7.10 1lc2A29 PHE 46 HE2 0.14 0.04 -0.21 -0.04 7.38 7.30 1lc2A29 PHE 46 HZ 0.10 0.10 -0.26 -0.04 7.32 7.22 1lc2A29 THR 47 H -0.17 0.19 -0.01 -0.55 8.28 7.74 1lc2A29 THR 47 HA -0.61 0.09 0.56 -0.75 4.39 3.67 1lc2A29 THR 47 HB -0.15 0.01 0.18 -0.04 4.32 4.31 1lc2A29 THR 47 HG23 -0.15 0.01 -0.04 -0.04 1.22 1.00 1lc2A29 TYR 48 H -1.44 0.30 0.14 -0.55 8.29 6.74 1lc2A29 TYR 48 HA -0.38 0.13 0.61 -0.75 4.56 4.17 1lc2A29 TYR 48 HB2 -0.07 0.04 0.10 -0.04 3.06 3.09 1lc2A29 TYR 48 HB3 -0.25 0.00 0.04 -0.04 2.98 2.73 1lc2A29 TYR 48 HD2 -0.03 -0.05 -0.28 -0.04 7.15 6.75 1lc2A29 TYR 48 HE2 0.02 -0.04 0.05 -0.04 6.85 6.84 1lc2A29 THR 49 H 0.13 0.15 0.12 -0.55 8.28 8.13 1lc2A29 THR 49 HA 0.06 0.03 0.64 -0.75 4.39 4.36 1lc2A29 THR 49 HB 0.05 0.03 0.10 -0.04 4.32 4.46 1lc2A29 THR 49 HG23 0.09 0.02 -0.03 -0.04 1.22 1.25 1lc2A29 ASP 50 H 0.06 0.12 0.10 -0.55 8.40 8.13 1lc2A29 ASP 50 HA 0.05 0.09 0.56 -0.75 4.63 4.58 1lc2A29 ASP 50 HB2 0.04 -0.02 0.18 -0.04 2.71 2.86 1lc2A29 ASP 50 HB3 0.06 0.12 0.11 -0.04 2.70 2.95 1lc2A29 ALA 51 H -0.01 0.18 0.09 -0.55 8.40 8.12 1lc2A29 ALA 51 HA -0.03 0.05 0.38 -0.75 4.34 3.98 1lc2A29 ALA 51 HB3 -0.02 0.06 0.06 -0.04 1.41 1.48 1lc2A29 ASN 52 H -0.03 0.62 0.23 -0.55 8.53 8.81 1lc2A29 ASN 52 HA -0.07 0.09 0.35 -0.75 4.76 4.37 1lc2A29 ASN 52 HB2 0.02 -0.00 -0.10 -0.04 2.88 2.76 1lc2A29 ASN 52 HB3 0.01 0.17 -0.16 -0.04 2.79 2.76 1lc2A29 ASN 52 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.86 1lc2A29 ASN 52 HD22 -0.04 0.60 0.01 -0.04 7.74 8.28 1lc2A29 LYS 53 H -0.15 0.28 -0.24 -0.55 8.42 7.76 1lc2A29 LYS 53 HA -0.21 0.05 0.41 -0.75 4.32 3.81 1lc2A29 LYS 53 HB2 -0.48 -0.01 0.04 -0.04 1.87 1.37 1lc2A29 LYS 53 HB3 -0.56 0.06 -0.01 -0.04 1.79 1.23 1lc2A29 LYS 53 HG2 -0.54 0.19 0.04 -0.04 1.46 1.11 1lc2A29 LYS 53 HG3 -1.94 0.02 0.04 -0.04 1.46 -0.47 1lc2A29 LYS 53 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.50 1lc2A29 LYS 53 HD3 -0.20 -0.12 -0.05 -0.04 1.68 1.27 1lc2A29 LYS 53 HE2 -0.11 0.11 -0.51 -0.04 2.99 2.44 1lc2A29 LYS 53 HE3 -0.07 -0.05 -0.36 -0.04 2.99 2.47 1lc2A29 ASN 54 H -0.09 -0.05 -0.39 -0.55 8.53 7.46 1lc2A29 ASN 54 HA -0.04 0.09 0.27 -0.75 4.76 4.32 1lc2A29 ASN 54 HB2 -0.01 -0.09 0.11 -0.04 2.88 2.85 1lc2A29 ASN 54 HB3 -0.04 0.00 0.14 -0.04 2.79 2.85 1lc2A29 ASN 54 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.02 1lc2A29 ASN 54 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1lc2A29 LYS 55 H -0.09 0.62 -0.23 -0.55 8.42 8.16 1lc2A29 LYS 55 HA -0.09 0.06 0.48 -0.75 4.32 4.02 1lc2A29 LYS 55 HB2 -0.13 0.12 0.06 -0.04 1.87 1.88 1lc2A29 LYS 55 HB3 -0.12 -0.04 0.10 -0.04 1.79 1.68 1lc2A29 LYS 55 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1lc2A29 LYS 55 HG3 -0.07 -0.02 0.02 -0.04 1.46 1.35 1lc2A29 LYS 55 HD2 -0.08 0.04 -0.07 -0.04 1.69 1.54 1lc2A29 LYS 55 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.56 1lc2A29 LYS 55 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1lc2A29 LYS 55 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.83 1lc2A29 GLY 56 H -0.16 0.38 -0.54 -0.55 8.43 7.56 1lc2A29 GLY 56 HA2 -0.19 0.20 0.32 -0.51 4.01 3.84 1lc2A29 GLY 56 HA3 -0.14 0.08 -0.01 -0.51 4.01 3.43 1lc2A29 ILE 57 H -0.30 0.21 -0.35 -0.55 8.25 7.26 1lc2A29 ILE 57 HA -0.23 0.12 0.13 -0.75 4.18 3.44 1lc2A29 ILE 57 HB -0.27 0.00 0.13 -0.04 1.89 1.72 1lc2A29 ILE 57 HG12 -0.48 0.05 -0.07 -0.04 1.49 0.95 1lc2A29 ILE 57 HG13 -0.60 -0.04 -0.10 -0.04 1.21 0.43 1lc2A29 ILE 57 HG23 -0.25 0.02 -0.06 -0.04 0.93 0.59 1lc2A29 ILE 57 HD13 -0.98 -0.02 -0.33 -0.04 0.88 -0.50 1lc2A29 THR 58 H -0.38 0.63 0.89 -0.55 8.28 8.87 1lc2A29 THR 58 HA -0.25 0.09 0.48 -0.75 4.39 3.96 1lc2A29 THR 58 HB -0.12 0.06 0.16 -0.04 4.32 4.37 1lc2A29 THR 58 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.89 1lc2A29 TRP 59 H -0.24 0.25 -0.02 -0.55 7.97 7.40 1lc2A29 TRP 59 HA -0.18 0.02 0.61 -0.75 4.62 4.32 1lc2A29 TRP 59 HB2 -0.17 0.01 0.01 -0.04 3.23 3.03 1lc2A29 TRP 59 HB3 -0.38 -0.05 -0.05 -0.04 3.23 2.71 1lc2A29 TRP 59 HD1 -0.02 0.14 -0.17 -0.04 7.22 7.12 1lc2A29 TRP 59 HE1 -0.12 -0.07 -0.04 -0.04 10.20 9.93 1lc2A29 TRP 59 HE3 -0.15 -0.11 -0.18 -0.04 7.59 7.12 1lc2A29 TRP 59 HZ2 -0.47 -0.00 -0.11 -0.04 7.44 6.82 1lc2A29 TRP 59 HZ3 0.03 0.16 -0.37 -0.04 7.13 6.91 1lc2A29 TRP 59 HH2 -0.84 0.05 -0.12 -0.04 7.19 6.24 1lc2A29 LYS 60 H 0.02 0.28 0.26 -0.55 8.42 8.43 1lc2A29 LYS 60 HA -0.41 0.10 0.37 -0.75 4.32 3.63 1lc2A29 LYS 60 HB2 -0.00 0.29 -0.17 -0.04 1.87 1.94 1lc2A29 LYS 60 HB3 0.02 -0.12 0.00 -0.04 1.79 1.64 1lc2A29 LYS 60 HG2 0.14 -0.30 0.20 -0.04 1.46 1.46 1lc2A29 LYS 60 HG3 0.17 0.24 0.24 -0.04 1.46 2.06 1lc2A29 LYS 60 HD2 0.05 -0.08 0.04 -0.04 1.69 1.66 1lc2A29 LYS 60 HD3 0.08 -0.01 0.08 -0.04 1.68 1.79 1lc2A29 LYS 60 HE2 0.03 0.03 -0.02 -0.04 2.99 2.98 1lc2A29 LYS 60 HE3 0.03 -0.04 0.03 -0.04 2.99 2.98 1lc2A29 GLU 61 H 0.23 0.27 0.15 -0.55 8.60 8.71 1lc2A29 GLU 61 HA 0.19 0.07 0.35 -0.75 4.29 4.15 1lc2A29 GLU 61 HB2 0.14 0.03 0.06 -0.04 2.09 2.28 1lc2A29 GLU 61 HB3 0.33 0.06 0.11 -0.04 1.99 2.44 1lc2A29 GLU 61 HG2 0.11 -0.12 0.11 -0.04 2.34 2.40 1lc2A29 GLU 61 HG3 0.10 0.06 0.01 -0.04 2.34 2.46 1lc2A29 GLU 62 H 0.06 0.12 -0.18 -0.55 8.60 8.05 1lc2A29 GLU 62 HA 0.02 0.09 0.37 -0.75 4.29 4.01 1lc2A29 GLU 62 HB2 0.03 0.05 0.08 -0.04 2.09 2.20 1lc2A29 GLU 62 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1lc2A29 GLU 62 HG2 0.03 0.08 0.03 -0.04 2.34 2.43 1lc2A29 GLU 62 HG3 0.04 -0.04 0.03 -0.04 2.34 2.33 1lc2A29 THR 63 H 0.05 0.11 -0.10 -0.55 8.28 7.79 1lc2A29 THR 63 HA -0.09 0.10 0.44 -0.75 4.39 4.09 1lc2A29 THR 63 HB 0.22 0.02 -0.00 -0.04 4.32 4.51 1lc2A29 THR 63 HG23 0.05 0.06 0.07 -0.04 1.22 1.36 1lc2A29 LEU 64 H 0.15 0.49 -0.10 -0.55 8.37 8.36 1lc2A29 LEU 64 HA 0.15 0.08 0.50 -0.75 4.35 4.32 1lc2A29 LEU 64 HB2 -0.09 0.03 0.05 -0.04 1.64 1.59 1lc2A29 LEU 64 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 1lc2A29 LEU 64 HG -0.78 0.01 -0.04 -0.04 1.64 0.78 1lc2A29 LEU 64 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.49 1lc2A29 LEU 64 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1lc2A29 MET 65 H 0.04 0.49 -0.21 -0.55 8.47 8.24 1lc2A29 MET 65 HA 0.03 0.00 0.54 -0.75 4.52 4.34 1lc2A29 MET 65 HB2 0.01 0.12 0.25 -0.04 2.15 2.49 1lc2A29 MET 65 HB3 0.00 -0.04 -0.01 -0.04 2.03 1.94 1lc2A29 MET 65 HG2 0.04 -0.06 0.02 -0.04 2.63 2.59 1lc2A29 MET 65 HG3 0.06 0.08 0.07 -0.04 2.56 2.73 1lc2A29 MET 65 HE3 0.05 -0.02 -0.17 -0.04 2.10 1.92 1lc2A29 GLU 66 H -0.10 0.55 -0.06 -0.55 8.60 8.45 1lc2A29 GLU 66 HA -0.11 0.01 0.32 -0.75 4.29 3.76 1lc2A29 GLU 66 HB2 -0.32 0.04 0.13 -0.04 2.09 1.90 1lc2A29 GLU 66 HB3 -1.03 0.09 0.12 -0.04 1.99 1.13 1lc2A29 GLU 66 HG2 -0.39 0.01 -0.00 -0.04 2.34 1.91 1lc2A29 GLU 66 HG3 -0.35 0.03 -0.08 -0.04 2.34 1.90 1lc2A29 TYR 67 H 0.01 0.49 -0.22 -0.55 8.29 8.02 1lc2A29 TYR 67 HA 0.20 0.05 0.17 -0.75 4.56 4.23 1lc2A29 TYR 67 HB2 0.64 0.06 0.05 -0.04 3.06 3.76 1lc2A29 TYR 67 HB3 0.14 -0.05 0.14 -0.04 2.98 3.17 1lc2A29 TYR 67 HD2 0.14 0.03 -0.08 -0.04 7.15 7.20 1lc2A29 TYR 67 HE2 0.07 0.00 -0.09 -0.04 6.85 6.79 1lc2A29 LEU 68 H 0.10 0.66 -0.11 -0.55 8.37 8.47 1lc2A29 LEU 68 HA -0.10 0.06 0.45 -0.75 4.35 4.01 1lc2A29 LEU 68 HB2 0.07 0.09 0.14 -0.04 1.64 1.89 1lc2A29 LEU 68 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1lc2A29 LEU 68 HG 0.08 -0.07 0.01 -0.04 1.64 1.62 1lc2A29 LEU 68 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.96 1lc2A29 LEU 68 HD23 0.07 0.00 -0.03 -0.04 0.89 0.90 1lc2A29 GLU 69 H -0.02 0.53 -0.21 -0.55 8.60 8.36 1lc2A29 GLU 69 HA -0.03 -0.02 0.69 -0.75 4.29 4.18 1lc2A29 GLU 69 HB2 -0.02 0.15 0.10 -0.04 2.09 2.27 1lc2A29 GLU 69 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1lc2A29 GLU 69 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 1lc2A29 GLU 69 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1lc2A29 ASN 70 H -0.04 0.46 -0.20 -0.55 8.53 8.20 1lc2A29 ASN 70 HA -0.05 0.20 0.40 -0.75 4.76 4.55 1lc2A29 ASN 70 HB2 0.01 -0.17 0.12 -0.04 2.88 2.80 1lc2A29 ASN 70 HB3 -0.01 0.16 0.13 -0.04 2.79 3.03 1lc2A29 ASN 70 HD21 -0.00 0.59 0.13 -0.04 7.03 7.71 1lc2A29 ASN 70 HD22 0.02 -0.10 -0.01 -0.04 7.74 7.60 1lc2A29 PRO 71 HA -0.20 0.03 0.26 -0.51 4.44 4.02 1lc2A29 PRO 71 HB2 -0.31 -0.05 -0.05 -0.04 2.28 1.82 1lc2A29 PRO 71 HB3 -1.29 0.08 0.06 -0.04 2.02 0.82 1lc2A29 PRO 71 HG2 -0.11 -0.09 0.12 -0.04 2.03 1.91 1lc2A29 PRO 71 HG3 -0.21 0.16 0.07 -0.04 2.03 2.02 1lc2A29 PRO 71 HD2 -0.10 0.07 0.24 -0.04 3.68 3.85 1lc2A29 PRO 71 HD3 -0.19 0.34 0.09 -0.04 3.65 3.85 1lc2A29 LYS 72 H -0.02 0.21 -0.00 -0.55 8.42 8.05 1lc2A29 LYS 72 HA 0.08 0.11 0.27 -0.75 4.32 4.02 1lc2A29 LYS 72 HB2 0.02 0.01 -0.02 -0.04 1.87 1.84 1lc2A29 LYS 72 HB3 0.04 -0.08 0.04 -0.04 1.79 1.75 1lc2A29 LYS 72 HG2 0.03 0.06 -0.06 -0.04 1.46 1.46 1lc2A29 LYS 72 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.48 1lc2A29 LYS 72 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1lc2A29 LYS 72 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1lc2A29 LYS 72 HE2 -0.00 0.11 0.09 -0.04 2.99 3.15 1lc2A29 LYS 72 HE3 -0.02 -0.13 0.04 -0.04 2.99 2.85 1lc2A29 LYS 73 H 0.04 0.05 -0.32 -0.55 8.42 7.65 1lc2A29 LYS 73 HA 0.05 0.06 0.54 -0.75 4.32 4.21 1lc2A29 LYS 73 HB2 0.06 0.06 0.02 -0.04 1.87 1.96 1lc2A29 LYS 73 HB3 0.06 0.02 -0.05 -0.04 1.79 1.78 1lc2A29 LYS 73 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 1lc2A29 LYS 73 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.34 1lc2A29 LYS 73 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1lc2A29 LYS 73 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1lc2A29 LYS 73 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 1lc2A29 LYS 73 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1lc2A29 TYR 74 H 0.21 0.50 -0.15 -0.55 8.29 8.30 1lc2A29 TYR 74 HA 0.06 -0.01 0.40 -0.75 4.56 4.26 1lc2A29 TYR 74 HB2 0.11 0.08 -0.07 -0.04 3.06 3.14 1lc2A29 TYR 74 HB3 0.23 0.05 0.06 -0.04 2.98 3.28 1lc2A29 TYR 74 HD2 0.26 -0.00 -0.03 -0.04 7.15 7.33 1lc2A29 TYR 74 HE2 0.06 -0.04 -0.02 -0.04 6.85 6.80 1lc2A29 ILE 75 H 0.18 0.66 -0.08 -0.55 8.25 8.47 1lc2A29 ILE 75 HA -0.13 0.20 0.74 -0.75 4.18 4.25 1lc2A29 ILE 75 HB -0.04 -0.06 0.00 -0.04 1.89 1.75 1lc2A29 ILE 75 HG12 0.41 0.00 -0.04 -0.04 1.49 1.82 1lc2A29 ILE 75 HG13 0.32 -0.03 0.07 -0.04 1.21 1.54 1lc2A29 ILE 75 HG23 -0.41 0.00 -0.09 -0.04 0.93 0.38 1lc2A29 ILE 75 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.80 1lc2A29 PRO 76 HA 0.03 0.18 0.51 -0.51 4.44 4.66 1lc2A29 PRO 76 HB2 0.00 -0.05 0.01 -0.04 2.28 2.21 1lc2A29 PRO 76 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1lc2A29 PRO 76 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.00 1lc2A29 PRO 76 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1lc2A29 PRO 76 HD2 -0.06 0.05 0.16 -0.04 3.68 3.78 1lc2A29 PRO 76 HD3 -0.03 0.30 -0.07 -0.04 3.65 3.82 1lc2A29 GLY 77 H 0.04 0.17 0.17 -0.55 8.43 8.26 1lc2A29 GLY 77 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 1lc2A29 GLY 77 HA3 0.02 0.16 0.77 -0.51 4.01 4.46 1lc2A29 THR 78 H 0.08 0.41 -0.12 -0.55 8.28 8.10 1lc2A29 THR 78 HA 0.12 0.01 0.14 -0.75 4.39 3.89 1lc2A29 THR 78 HB 0.16 0.10 -0.03 -0.04 4.32 4.52 1lc2A29 THR 78 HG23 0.29 -0.01 -0.26 -0.04 1.22 1.20 1lc2A29 LYS 79 H 0.07 0.08 -0.29 -0.55 8.42 7.73 1lc2A29 LYS 79 HA 0.06 0.00 0.33 -0.75 4.32 3.96 1lc2A29 LYS 79 HB2 0.09 0.12 0.18 -0.04 1.87 2.21 1lc2A29 LYS 79 HB3 0.08 -0.04 0.16 -0.04 1.79 1.95 1lc2A29 LYS 79 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1lc2A29 LYS 79 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 1lc2A29 LYS 79 HD2 0.06 0.01 0.02 -0.04 1.69 1.74 1lc2A29 LYS 79 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 1lc2A29 LYS 79 HE2 0.04 -0.08 0.05 -0.04 2.99 2.96 1lc2A29 LYS 79 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 1lc2A29 MET 80 H 0.12 0.48 0.13 -0.55 8.47 8.66 1lc2A29 MET 80 HA 0.11 0.02 0.34 -0.75 4.52 4.23 1lc2A29 MET 80 HB2 0.20 0.04 0.02 -0.04 2.15 2.37 1lc2A29 MET 80 HB3 0.08 -0.01 -0.06 -0.04 2.03 2.01 1lc2A29 MET 80 HG2 0.09 0.07 -0.11 -0.04 2.63 2.64 1lc2A29 MET 80 HG3 0.14 -0.01 -0.11 -0.04 2.56 2.54 1lc2A29 MET 80 HE3 0.12 0.03 -0.03 -0.04 2.10 2.17 1lc2A29 ILE 81 H 0.07 0.15 -0.02 -0.55 8.25 7.90 1lc2A29 ILE 81 HA 0.05 0.10 0.26 -0.75 4.18 3.84 1lc2A29 ILE 81 HB 0.06 0.03 0.16 -0.04 1.89 2.10 1lc2A29 ILE 81 HG12 0.05 0.00 -0.05 -0.04 1.49 1.45 1lc2A29 ILE 81 HG13 0.05 -0.02 0.06 -0.04 1.21 1.26 1lc2A29 ILE 81 HG23 0.04 0.00 0.05 -0.04 0.93 0.98 1lc2A29 ILE 81 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1lc2A29 PHE 82 H 0.10 0.77 -0.39 -0.55 8.34 8.27 1lc2A29 PHE 82 HA -0.02 0.03 0.52 -0.75 4.62 4.39 1lc2A29 PHE 82 HB2 -0.02 0.10 -0.23 -0.04 3.15 2.95 1lc2A29 PHE 82 HB3 -0.02 -0.03 0.00 -0.04 3.06 2.97 1lc2A29 PHE 82 HD2 -0.03 0.02 0.01 -0.04 7.28 7.24 1lc2A29 PHE 82 HE2 -0.02 -0.09 -0.13 -0.04 7.38 7.10 1lc2A29 PHE 82 HZ -0.02 -0.17 0.02 -0.04 7.32 7.11 1lc2A29 ALA 83 H -0.20 0.13 0.11 -0.55 8.40 7.89 1lc2A29 ALA 83 HA -0.10 0.07 0.41 -0.75 4.34 3.96 1lc2A29 ALA 83 HB3 -0.10 -0.01 0.12 -0.04 1.41 1.38 1lc2A29 GLY 84 H -0.59 0.09 -0.28 -0.55 8.43 7.10 1lc2A29 GLY 84 HA2 -0.10 0.30 0.35 -0.51 4.01 4.04 1lc2A29 GLY 84 HA3 -0.16 0.08 0.42 -0.51 4.01 3.85 1lc2A29 ILE 85 H -0.01 0.17 0.07 -0.55 8.25 7.93 1lc2A29 ILE 85 HA 0.15 0.18 0.64 -0.75 4.18 4.39 1lc2A29 ILE 85 HB 0.26 0.08 -0.04 -0.04 1.89 2.15 1lc2A29 ILE 85 HG12 0.10 -0.12 -0.04 -0.04 1.49 1.39 1lc2A29 ILE 85 HG13 0.22 0.01 0.09 -0.04 1.21 1.49 1lc2A29 ILE 85 HG23 0.07 0.04 -0.23 -0.04 0.93 0.76 1lc2A29 ILE 85 HD13 0.11 0.06 -0.07 -0.04 0.88 0.94 1lc2A29 LYS 86 H 0.10 0.12 0.10 -0.55 8.42 8.18 1lc2A29 LYS 86 HA 0.01 0.10 0.24 -0.75 4.32 3.92 1lc2A29 LYS 86 HB2 0.04 -0.11 0.12 -0.04 1.87 1.88 1lc2A29 LYS 86 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 1lc2A29 LYS 86 HG2 0.09 -0.00 0.12 -0.04 1.46 1.62 1lc2A29 LYS 86 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 1lc2A29 LYS 86 HD2 0.03 0.04 0.05 -0.04 1.69 1.76 1lc2A29 LYS 86 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 1lc2A29 LYS 86 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1lc2A29 LYS 86 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1lc2A29 LYS 87 H 0.03 0.15 -0.13 -0.55 8.42 7.91 1lc2A29 LYS 87 HA -0.00 0.22 0.23 -0.75 4.32 4.02 1lc2A29 LYS 87 HB2 0.00 -0.07 0.20 -0.04 1.87 1.97 1lc2A29 LYS 87 HB3 0.00 0.26 0.20 -0.04 1.79 2.21 1lc2A29 LYS 87 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.25 1lc2A29 LYS 87 HG3 0.01 -0.27 -0.16 -0.04 1.46 1.00 1lc2A29 LYS 87 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1lc2A29 LYS 87 HD3 0.01 0.11 -0.02 -0.04 1.68 1.74 1lc2A29 LYS 87 HE2 0.01 0.07 -0.01 -0.04 2.99 3.01 1lc2A29 LYS 87 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1lc2A29 LYS 88 H 0.01 0.26 0.12 -0.55 8.42 8.25 1lc2A29 LYS 88 HA 0.02 0.12 0.26 -0.75 4.32 3.97 1lc2A29 LYS 88 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1lc2A29 LYS 88 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 1lc2A29 LYS 88 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1lc2A29 LYS 88 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 1lc2A29 LYS 88 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1lc2A29 LYS 88 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1lc2A29 LYS 88 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1lc2A29 LYS 88 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1lc2A29 THR 89 H 0.02 0.14 -0.18 -0.55 8.28 7.71 1lc2A29 THR 89 HA 0.02 0.16 0.33 -0.75 4.39 4.15 1lc2A29 THR 89 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1lc2A29 THR 89 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 1lc2A29 GLU 90 H 0.03 0.19 -0.10 -0.55 8.60 8.17 1lc2A29 GLU 90 HA 0.05 -0.01 0.62 -0.75 4.29 4.19 1lc2A29 GLU 90 HB2 0.06 0.03 0.11 -0.04 2.09 2.24 1lc2A29 GLU 90 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 1lc2A29 GLU 90 HG2 0.05 0.17 -0.01 -0.04 2.34 2.50 1lc2A29 GLU 90 HG3 0.05 0.02 0.03 -0.04 2.34 2.39 1lc2A29 ARG 91 H 0.04 0.24 -0.51 -0.55 8.46 7.69 1lc2A29 ARG 91 HA 0.07 0.12 0.80 -0.75 4.34 4.58 1lc2A29 ARG 91 HB2 0.05 0.04 0.04 -0.04 1.90 1.99 1lc2A29 ARG 91 HB3 0.04 0.00 0.01 -0.04 1.80 1.81 1lc2A29 ARG 91 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1lc2A29 ARG 91 HG3 0.03 0.09 0.01 -0.04 1.67 1.76 1lc2A29 ARG 91 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1lc2A29 ARG 91 HD3 0.02 0.07 -0.02 -0.04 3.22 3.25 1lc2A29 GLU 92 H 0.04 0.59 0.07 -0.55 8.60 8.76 1lc2A29 GLU 92 HA 0.05 0.06 0.56 -0.75 4.29 4.20 1lc2A29 GLU 92 HB2 0.03 0.20 0.24 -0.04 2.09 2.51 1lc2A29 GLU 92 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1lc2A29 GLU 92 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1lc2A29 GLU 92 HG3 0.03 0.06 0.05 -0.04 2.34 2.44 1lc2A29 ASP 93 H 0.05 0.66 0.11 -0.55 8.40 8.67 1lc2A29 ASP 93 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 1lc2A29 ASP 93 HB2 0.03 0.08 0.08 -0.04 2.71 2.86 1lc2A29 ASP 93 HB3 0.03 0.19 0.16 -0.04 2.70 3.05 1lc2A29 LEU 94 H 0.10 0.27 -0.34 -0.55 8.37 7.86 1lc2A29 LEU 94 HA 0.27 -0.01 0.41 -0.75 4.35 4.27 1lc2A29 LEU 94 HB2 0.12 0.14 0.04 -0.04 1.64 1.90 1lc2A29 LEU 94 HB3 0.13 0.05 -0.09 -0.04 1.64 1.70 1lc2A29 LEU 94 HG 0.35 -0.04 0.01 -0.04 1.64 1.92 1lc2A29 LEU 94 HD13 0.20 0.02 0.01 -0.04 0.93 1.12 1lc2A29 LEU 94 HD23 0.13 0.04 0.01 -0.04 0.89 1.03 1lc2A29 ILE 95 H 0.08 0.36 -0.34 -0.55 8.25 7.81 1lc2A29 ILE 95 HA 0.14 0.00 0.44 -0.75 4.18 4.01 1lc2A29 ILE 95 HB 0.06 0.14 0.18 -0.04 1.89 2.23 1lc2A29 ILE 95 HG12 0.08 0.25 0.08 -0.04 1.49 1.86 1lc2A29 ILE 95 HG13 0.08 -0.01 0.02 -0.04 1.21 1.25 1lc2A29 ILE 95 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 1lc2A29 ILE 95 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.82 1lc2A29 ALA 96 H 0.04 0.65 -0.17 -0.55 8.40 8.37 1lc2A29 ALA 96 HA -0.05 0.05 0.28 -0.75 4.34 3.87 1lc2A29 ALA 96 HB3 0.02 -0.00 -0.08 -0.04 1.41 1.30 1lc2A29 TYR 97 H 0.11 0.65 -0.12 -0.55 8.29 8.39 1lc2A29 TYR 97 HA -0.09 0.03 0.55 -0.75 4.56 4.30 1lc2A29 TYR 97 HB2 -0.05 -0.01 0.13 -0.04 3.06 3.08 1lc2A29 TYR 97 HB3 -0.05 0.10 0.14 -0.04 2.98 3.12 1lc2A29 TYR 97 HD2 -0.11 0.01 -0.06 -0.04 7.15 6.95 1lc2A29 TYR 97 HE2 -0.86 0.02 -0.04 -0.04 6.85 5.93 1lc2A29 LEU 98 H -0.24 0.76 0.01 -0.55 8.37 8.35 1lc2A29 LEU 98 HA -0.74 -0.02 0.26 -0.75 4.35 3.10 1lc2A29 LEU 98 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 1lc2A29 LEU 98 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 1lc2A29 LEU 98 HG -0.46 0.00 0.06 -0.04 1.64 1.20 1lc2A29 LEU 98 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1lc2A29 LEU 98 HD23 -0.85 -0.01 -0.05 -0.04 0.89 -0.06 1lc2A29 LYS 99 H -0.41 0.65 -0.25 -0.55 8.42 7.86 1lc2A29 LYS 99 HA -1.61 -0.00 0.41 -0.75 4.32 2.36 1lc2A29 LYS 99 HB2 -0.87 -0.05 0.07 -0.04 1.87 0.98 1lc2A29 LYS 99 HB3 -0.36 0.10 0.05 -0.04 1.79 1.53 1lc2A29 LYS 99 HG2 -0.29 0.03 -0.02 -0.04 1.46 1.13 1lc2A29 LYS 99 HG3 -0.67 -0.02 0.11 -0.04 1.46 0.84 1lc2A29 LYS 99 HD2 -0.11 -0.11 0.03 -0.04 1.69 1.45 1lc2A29 LYS 99 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.51 1lc2A29 LYS 99 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 1lc2A29 LYS 99 HE3 -0.06 0.04 0.03 -0.04 2.99 2.95 1lc2A29 LYS 100 H -0.28 0.41 -0.38 -0.55 8.42 7.63 1lc2A29 LYS 100 HA -0.14 0.15 0.82 -0.75 4.32 4.40 1lc2A29 LYS 100 HB2 -0.06 -0.06 0.10 -0.04 1.87 1.81 1lc2A29 LYS 100 HB3 -0.10 0.02 0.00 -0.04 1.79 1.68 1lc2A29 LYS 100 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.34 1lc2A29 LYS 100 HG3 -0.05 0.22 0.21 -0.04 1.46 1.81 1lc2A29 LYS 100 HD2 -0.00 0.13 -0.01 -0.04 1.69 1.76 1lc2A29 LYS 100 HD3 -0.01 -0.08 -0.18 -0.04 1.68 1.36 1lc2A29 LYS 100 HE2 0.09 -0.04 0.01 -0.04 2.99 3.00 1lc2A29 LYS 100 HE3 0.13 -0.02 -0.02 -0.04 2.99 3.04 1lc2A29 ALA 101 H -0.28 0.56 0.13 -0.55 8.40 8.25 1lc2A29 ALA 101 HA -0.09 0.00 0.26 -0.75 4.34 3.77 1lc2A29 ALA 101 HB3 -0.48 0.02 0.01 -0.04 1.41 0.92 1lc2A29 THR 102 H -0.13 0.21 -0.56 -0.55 8.28 7.25 1lc2A29 THR 102 HA -0.00 0.13 0.56 -0.75 4.39 4.32 1lc2A29 THR 102 HB 0.07 -0.05 0.14 -0.04 4.32 4.43 1lc2A29 THR 102 HG23 0.11 0.07 -0.06 -0.04 1.22 1.31 1lc2A29 ASN 103 H -0.05 0.39 -0.20 -0.55 8.53 8.11 1lc2A29 ASN 103 HA -0.01 0.12 0.70 -0.75 4.76 4.82 1lc2A29 ASN 103 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.87 1lc2A29 ASN 103 HB3 -0.01 0.05 -0.27 -0.04 2.79 2.52 1lc2A29 ASN 103 HD21 -0.07 -0.16 -0.29 -0.04 7.03 6.47 1lc2A29 ASN 103 HD22 -0.15 0.62 0.12 -0.04 7.74 8.29 1lc2A29 GLU 104 H -0.04 0.44 0.13 -0.55 8.60 8.58 1lc2A29 GLU 104 HA -0.02 0.11 0.50 -0.75 4.29 4.12 1lc2A29 GLU 104 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 1lc2A29 GLU 104 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.96 1lc2A29 GLU 104 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.33 1lc2A29 GLU 104 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30