============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 5 1.000 5.922 0.204 0.801 -99.200 -91.000 HIS 6 0.900 8.465 4.824 -6.928 -99.200 -91.000 HIS 14 0.900 -12.930 1.399 -10.893 -99.200 -91.000 HIS 33 0.900 -5.125 9.088 0.456 -99.200 -91.000 HIS 51 0.900 3.596 -8.008 8.220 -99.200 -91.000 TYR 61 0.840 -1.876 -3.605 -7.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2pA1 ALA 22 H 0.00 0.01 -0.03 -0.55 8.40 7.84 2k2pA1 ALA 22 HA -0.00 -0.05 0.14 -0.75 4.34 3.68 2k2pA1 ALA 22 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2k2pA1 GLY 23 H -0.02 0.15 0.04 -0.55 8.43 8.06 2k2pA1 GLY 23 HA2 0.00 0.27 0.92 -0.51 4.01 4.69 2k2pA1 GLY 23 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 2k2pA1 LEU 24 H -0.00 0.50 0.19 -0.55 8.37 8.50 2k2pA1 LEU 24 HA -0.16 0.10 0.50 -0.75 4.35 4.04 2k2pA1 LEU 24 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 2k2pA1 LEU 24 HB3 -0.53 0.00 -0.01 -0.04 1.64 1.06 2k2pA1 LEU 24 HG 0.09 -0.04 -0.10 -0.04 1.64 1.54 2k2pA1 LEU 24 HD13 -0.18 0.02 -0.01 -0.04 0.93 0.71 2k2pA1 LEU 24 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.58 2k2pA1 SER 25 H -0.46 0.20 0.06 -0.55 8.46 7.72 2k2pA1 SER 25 HA -0.08 0.20 0.53 -0.75 4.49 4.39 2k2pA1 SER 25 HB2 -0.05 -0.02 -0.09 -0.04 3.95 3.75 2k2pA1 SER 25 HB3 -0.07 0.09 -0.14 -0.04 3.93 3.78 2k2pA1 PHE 26 H 0.11 0.63 0.14 -0.55 8.34 8.66 2k2pA1 PHE 26 HA -0.01 0.14 0.81 -0.75 4.62 4.81 2k2pA1 PHE 26 HB2 -0.02 0.00 0.13 -0.04 3.15 3.23 2k2pA1 PHE 26 HB3 -0.04 -0.10 -0.06 -0.04 3.06 2.81 2k2pA1 PHE 26 HD2 -0.01 0.17 -0.20 -0.04 7.28 7.20 2k2pA1 PHE 26 HE2 0.00 0.02 -0.10 -0.04 7.38 7.27 2k2pA1 PHE 26 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 2k2pA1 HIS 27 H 0.05 0.12 0.08 -0.55 8.41 8.12 2k2pA1 HIS 27 HA 0.05 0.29 0.71 -0.75 4.63 4.92 2k2pA1 HIS 27 HB2 0.03 0.13 0.05 -0.04 3.26 3.42 2k2pA1 HIS 27 HB3 0.02 0.00 0.03 -0.04 3.20 3.21 2k2pA1 HIS 27 HD2 0.01 0.05 0.09 -0.04 6.97 7.08 2k2pA1 HIS 27 HE1 0.03 0.02 0.06 -0.04 7.75 7.82 2k2pA1 VAL 28 H 0.08 0.37 0.30 -0.55 8.24 8.44 2k2pA1 VAL 28 HA 0.04 0.11 0.87 -0.75 4.13 4.39 2k2pA1 VAL 28 HB 0.02 0.00 0.16 -0.04 2.12 2.26 2k2pA1 VAL 28 HG13 0.13 -0.06 0.01 -0.04 0.97 1.02 2k2pA1 VAL 28 HG23 0.02 0.10 -0.07 -0.04 0.95 0.97 2k2pA1 GLU 29 H 0.10 0.31 0.07 -0.55 8.60 8.53 2k2pA1 GLU 29 HA 0.09 0.17 0.38 -0.75 4.29 4.17 2k2pA1 GLU 29 HB2 0.08 0.03 0.11 -0.04 2.09 2.26 2k2pA1 GLU 29 HB3 0.17 0.03 0.05 -0.04 1.99 2.20 2k2pA1 GLU 29 HG2 0.07 -0.01 -0.13 -0.04 2.34 2.24 2k2pA1 GLU 29 HG3 0.09 0.00 0.00 -0.04 2.34 2.40 2k2pA1 ASP 30 H 0.09 -0.02 -0.38 -0.55 8.40 7.54 2k2pA1 ASP 30 HA 0.06 0.16 0.63 -0.75 4.63 4.72 2k2pA1 ASP 30 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 2k2pA1 ASP 30 HB3 0.11 -0.04 0.03 -0.04 2.70 2.76 2k2pA1 MET 31 H 0.09 0.23 -0.30 -0.55 8.47 7.94 2k2pA1 MET 31 HA 0.13 -0.02 0.21 -0.75 4.52 4.08 2k2pA1 MET 31 HB2 -0.01 -0.06 -0.00 -0.04 2.15 2.05 2k2pA1 MET 31 HB3 0.03 0.22 0.11 -0.04 2.03 2.35 2k2pA1 MET 31 HG2 -0.01 -0.06 -0.43 -0.04 2.63 2.09 2k2pA1 MET 31 HG3 -0.07 -0.02 -0.37 -0.04 2.56 2.06 2k2pA1 MET 31 HE3 0.01 0.06 -0.38 -0.04 2.10 1.75 2k2pA1 THR 32 H 0.08 0.18 0.25 -0.55 8.28 8.25 2k2pA1 THR 32 HA 0.03 0.14 0.88 -0.75 4.39 4.69 2k2pA1 THR 32 HB 0.03 -0.06 0.05 -0.04 4.32 4.30 2k2pA1 THR 32 HG23 0.04 0.07 -0.09 -0.04 1.22 1.20 2k2pA1 CYS 33 H 0.00 0.17 0.11 -0.55 8.50 8.24 2k2pA1 CYS 33 HA -0.05 0.06 0.41 -0.75 4.58 4.25 2k2pA1 CYS 33 HB2 -0.16 -0.02 0.15 -0.04 2.97 2.90 2k2pA1 CYS 33 HB3 -0.02 0.09 -0.08 -0.04 2.97 2.93 2k2pA1 GLY 34 H -0.15 0.22 0.17 -0.55 8.43 8.12 2k2pA1 GLY 34 HA2 -0.06 0.09 0.35 -0.51 4.01 3.89 2k2pA1 GLY 34 HA3 -0.11 0.13 0.35 -0.51 4.01 3.87 2k2pA1 HIS 35 H -0.21 0.06 -0.36 -0.55 8.41 7.35 2k2pA1 HIS 35 HA 0.01 0.14 0.63 -0.75 4.63 4.65 2k2pA1 HIS 35 HB2 0.02 0.04 0.09 -0.04 3.26 3.37 2k2pA1 HIS 35 HB3 0.02 0.07 0.04 -0.04 3.20 3.29 2k2pA1 HIS 35 HD2 0.00 0.04 -0.03 -0.04 6.97 6.94 2k2pA1 HIS 35 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2k2pA1 CYS 36 H 0.08 0.31 -0.01 -0.55 8.50 8.34 2k2pA1 CYS 36 HA 0.13 0.14 0.52 -0.75 4.58 4.62 2k2pA1 CYS 36 HB2 0.08 0.14 0.09 -0.04 2.97 3.24 2k2pA1 CYS 36 HB3 0.22 -0.01 0.05 -0.04 2.97 3.19 2k2pA1 ALA 37 H -0.01 0.44 -0.07 -0.55 8.40 8.20 2k2pA1 ALA 37 HA -0.13 0.07 0.38 -0.75 4.34 3.90 2k2pA1 ALA 37 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 2k2pA1 GLY 38 H -0.01 0.21 -0.54 -0.55 8.43 7.54 2k2pA1 GLY 38 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 2k2pA1 GLY 38 HA3 0.00 0.20 0.32 -0.51 4.01 4.02 2k2pA1 VAL 39 H -0.00 0.30 -0.27 -0.55 8.24 7.72 2k2pA1 VAL 39 HA 0.01 0.05 0.36 -0.75 4.13 3.80 2k2pA1 VAL 39 HB 0.05 0.04 0.11 -0.04 2.12 2.28 2k2pA1 VAL 39 HG13 0.11 0.04 -0.02 -0.04 0.97 1.06 2k2pA1 VAL 39 HG23 0.06 0.01 0.02 -0.04 0.95 0.99 2k2pA1 ILE 40 H -0.14 0.24 -0.43 -0.55 8.25 7.37 2k2pA1 ILE 40 HA -0.11 0.09 0.47 -0.75 4.18 3.87 2k2pA1 ILE 40 HB -0.18 0.14 0.10 -0.04 1.89 1.90 2k2pA1 ILE 40 HG12 -0.85 0.01 -0.03 -0.04 1.49 0.58 2k2pA1 ILE 40 HG13 -0.69 0.28 0.08 -0.04 1.21 0.83 2k2pA1 ILE 40 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 2k2pA1 ILE 40 HD13 -0.66 -0.04 -0.08 -0.04 0.88 0.07 2k2pA1 LYS 41 H -0.06 0.48 -0.12 -0.55 8.42 8.16 2k2pA1 LYS 41 HA -0.02 -0.03 0.37 -0.75 4.32 3.89 2k2pA1 LYS 41 HB2 -0.03 0.20 0.19 -0.04 1.87 2.19 2k2pA1 LYS 41 HB3 -0.03 0.00 0.02 -0.04 1.79 1.75 2k2pA1 LYS 41 HG2 -0.02 -0.15 -0.07 -0.04 1.46 1.18 2k2pA1 LYS 41 HG3 -0.04 0.24 0.08 -0.04 1.46 1.70 2k2pA1 LYS 41 HD2 -0.07 -0.05 -0.00 -0.04 1.69 1.53 2k2pA1 LYS 41 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.52 2k2pA1 LYS 41 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 2k2pA1 LYS 41 HE3 -0.09 0.09 -0.05 -0.04 2.99 2.90 2k2pA1 GLY 42 H -0.02 0.52 -0.16 -0.55 8.43 8.22 2k2pA1 GLY 42 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2k2pA1 GLY 42 HA3 -0.00 0.08 0.26 -0.51 4.01 3.83 2k2pA1 ALA 43 H -0.02 0.34 -0.42 -0.55 8.40 7.75 2k2pA1 ALA 43 HA -0.00 0.03 0.36 -0.75 4.34 3.98 2k2pA1 ALA 43 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 2k2pA1 ILE 44 H -0.02 0.48 -0.09 -0.55 8.25 8.07 2k2pA1 ILE 44 HA -0.01 0.02 0.32 -0.75 4.18 3.76 2k2pA1 ILE 44 HB 0.00 0.06 0.07 -0.04 1.89 1.99 2k2pA1 ILE 44 HG12 -0.06 -0.04 -0.02 -0.04 1.49 1.33 2k2pA1 ILE 44 HG13 -0.04 0.17 0.04 -0.04 1.21 1.34 2k2pA1 ILE 44 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 2k2pA1 ILE 44 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.66 2k2pA1 GLU 45 H 0.00 0.49 -0.07 -0.55 8.60 8.47 2k2pA1 GLU 45 HA 0.02 0.12 0.39 -0.75 4.29 4.07 2k2pA1 GLU 45 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 2k2pA1 GLU 45 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2k2pA1 GLU 45 HG2 0.01 -0.00 -0.16 -0.04 2.34 2.15 2k2pA1 GLU 45 HG3 0.01 0.00 0.11 -0.04 2.34 2.42 2k2pA1 LYS 46 H 0.01 0.36 -0.29 -0.55 8.42 7.94 2k2pA1 LYS 46 HA 0.01 0.04 0.47 -0.75 4.32 4.08 2k2pA1 LYS 46 HB2 0.00 0.28 0.15 -0.04 1.87 2.26 2k2pA1 LYS 46 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 2k2pA1 LYS 46 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2k2pA1 LYS 46 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 2k2pA1 LYS 46 HD2 0.00 -0.08 -0.17 -0.04 1.69 1.40 2k2pA1 LYS 46 HD3 0.00 0.18 0.11 -0.04 1.68 1.93 2k2pA1 LYS 46 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2k2pA1 LYS 46 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2k2pA1 THR 47 H 0.01 0.28 -0.23 -0.55 8.28 7.80 2k2pA1 THR 47 HA 0.03 0.02 0.47 -0.75 4.39 4.16 2k2pA1 THR 47 HB 0.01 0.05 0.13 -0.04 4.32 4.47 2k2pA1 THR 47 HG23 0.03 -0.04 -0.04 -0.04 1.22 1.14 2k2pA1 VAL 48 H 0.04 0.48 -0.25 -0.55 8.24 7.96 2k2pA1 VAL 48 HA 0.05 0.17 0.77 -0.75 4.13 4.38 2k2pA1 VAL 48 HB 0.07 0.02 0.11 -0.04 2.12 2.27 2k2pA1 VAL 48 HG13 0.04 -0.05 -0.23 -0.04 0.97 0.69 2k2pA1 VAL 48 HG23 0.19 -0.02 -0.16 -0.04 0.95 0.92 2k2pA1 PRO 49 HA 0.01 0.11 0.64 -0.51 4.44 4.70 2k2pA1 PRO 49 HB2 0.01 -0.03 0.16 -0.04 2.28 2.38 2k2pA1 PRO 49 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 2k2pA1 PRO 49 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2k2pA1 PRO 49 HG3 0.01 0.11 0.02 -0.04 2.03 2.14 2k2pA1 PRO 49 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 2k2pA1 PRO 49 HD3 0.03 0.34 -0.33 -0.04 3.65 3.64 2k2pA1 GLY 50 H 0.02 0.24 0.22 -0.55 8.43 8.35 2k2pA1 GLY 50 HA2 0.01 -0.04 0.25 -0.51 4.01 3.73 2k2pA1 GLY 50 HA3 0.01 0.18 0.75 -0.51 4.01 4.45 2k2pA1 ALA 51 H 0.03 0.46 -0.00 -0.55 8.40 8.34 2k2pA1 ALA 51 HA 0.04 0.26 0.74 -0.75 4.34 4.63 2k2pA1 ALA 51 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.40 2k2pA1 ALA 52 H 0.03 0.59 0.17 -0.55 8.40 8.64 2k2pA1 ALA 52 HA 0.03 0.09 0.57 -0.75 4.34 4.27 2k2pA1 ALA 52 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 2k2pA1 VAL 53 H 0.03 0.23 0.24 -0.55 8.24 8.19 2k2pA1 VAL 53 HA 0.06 0.27 0.47 -0.75 4.13 4.18 2k2pA1 VAL 53 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 2k2pA1 VAL 53 HG13 0.03 0.08 -0.04 -0.04 0.97 0.99 2k2pA1 VAL 53 HG23 -0.00 0.02 0.12 -0.04 0.95 1.05 2k2pA1 HIS 54 H 0.11 0.52 0.20 -0.55 8.41 8.71 2k2pA1 HIS 54 HA -0.00 0.08 0.36 -0.75 4.63 4.31 2k2pA1 HIS 54 HB2 0.00 0.10 -0.03 -0.04 3.26 3.29 2k2pA1 HIS 54 HB3 0.01 -0.05 0.18 -0.04 3.20 3.29 2k2pA1 HIS 54 HD2 -0.01 -0.02 -0.58 -0.04 6.97 6.32 2k2pA1 HIS 54 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2k2pA1 ALA 55 H 0.04 0.18 0.00 -0.55 8.40 8.07 2k2pA1 ALA 55 HA 0.07 0.29 0.95 -0.75 4.34 4.89 2k2pA1 ALA 55 HB3 -0.03 0.00 0.04 -0.04 1.41 1.39 2k2pA1 ASP 56 H 0.07 0.60 0.15 -0.55 8.40 8.67 2k2pA1 ASP 56 HA 0.12 0.21 0.73 -0.75 4.63 4.93 2k2pA1 ASP 56 HB2 0.01 0.14 -0.02 -0.04 2.71 2.80 2k2pA1 ASP 56 HB3 0.01 -0.12 0.16 -0.04 2.70 2.71 2k2pA1 PRO 57 HA 0.02 0.26 0.31 -0.51 4.44 4.52 2k2pA1 PRO 57 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 2k2pA1 PRO 57 HB3 -0.00 -0.24 0.10 -0.04 2.02 1.84 2k2pA1 PRO 57 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 2k2pA1 PRO 57 HG3 -0.01 0.06 -0.28 -0.04 2.03 1.76 2k2pA1 PRO 57 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2k2pA1 PRO 57 HD3 0.03 0.34 0.23 -0.04 3.65 4.21 2k2pA1 ALA 58 H 0.02 0.06 -0.14 -0.55 8.40 7.79 2k2pA1 ALA 58 HA 0.01 0.17 0.42 -0.75 4.34 4.18 2k2pA1 ALA 58 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 2k2pA1 SER 59 H 0.01 -0.05 -0.19 -0.55 8.46 7.68 2k2pA1 SER 59 HA -0.00 0.19 0.66 -0.75 4.49 4.59 2k2pA1 SER 59 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 2k2pA1 SER 59 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 2k2pA1 ARG 60 H 0.02 0.07 -0.33 -0.55 8.46 7.67 2k2pA1 ARG 60 HA 0.04 0.12 0.26 -0.75 4.34 4.01 2k2pA1 ARG 60 HB2 0.06 0.10 -0.10 -0.04 1.90 1.91 2k2pA1 ARG 60 HB3 0.07 -0.04 -0.14 -0.04 1.80 1.66 2k2pA1 ARG 60 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.63 2k2pA1 ARG 60 HG3 0.04 0.22 0.04 -0.04 1.67 1.93 2k2pA1 ARG 60 HD2 0.02 -0.15 -0.60 -0.04 3.22 2.45 2k2pA1 ARG 60 HD3 0.02 -0.05 -0.26 -0.04 3.22 2.90 2k2pA1 THR 61 H 0.03 0.14 -0.06 -0.55 8.28 7.84 2k2pA1 THR 61 HA 0.08 0.20 0.74 -0.75 4.39 4.67 2k2pA1 THR 61 HB 0.00 -0.06 -0.05 -0.04 4.32 4.17 2k2pA1 THR 61 HG23 0.02 -0.01 -0.32 -0.04 1.22 0.87 2k2pA1 VAL 62 H 0.11 0.63 0.24 -0.55 8.24 8.66 2k2pA1 VAL 62 HA 0.07 0.25 0.91 -0.75 4.13 4.62 2k2pA1 VAL 62 HB 0.17 -0.04 0.17 -0.04 2.12 2.38 2k2pA1 VAL 62 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 2k2pA1 VAL 62 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 2k2pA1 VAL 63 H 0.07 0.57 0.15 -0.55 8.24 8.48 2k2pA1 VAL 63 HA 0.03 0.28 0.89 -0.75 4.13 4.58 2k2pA1 VAL 63 HB 0.00 0.07 0.02 -0.04 2.12 2.17 2k2pA1 VAL 63 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.80 2k2pA1 VAL 63 HG23 0.02 0.05 0.05 -0.04 0.95 1.02 2k2pA1 VAL 64 H 0.05 0.43 0.06 -0.55 8.24 8.22 2k2pA1 VAL 64 HA 0.06 0.40 0.57 -0.75 4.13 4.41 2k2pA1 VAL 64 HB 0.09 0.02 -0.12 -0.04 2.12 2.06 2k2pA1 VAL 64 HG13 0.10 -0.00 -0.38 -0.04 0.97 0.65 2k2pA1 VAL 64 HG23 0.19 -0.03 -0.05 -0.04 0.95 1.02 2k2pA1 GLY 65 H 0.04 0.37 0.21 -0.55 8.43 8.50 2k2pA1 GLY 65 HA2 0.02 0.13 0.89 -0.51 4.01 4.54 2k2pA1 GLY 65 HA3 0.02 0.05 0.40 -0.51 4.01 3.97 2k2pA1 GLY 66 H 0.01 0.34 0.30 -0.55 8.43 8.53 2k2pA1 GLY 66 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 2k2pA1 GLY 66 HA3 0.01 0.19 0.56 -0.51 4.01 4.26 2k2pA1 VAL 67 H 0.02 0.25 -0.25 -0.55 8.24 7.71 2k2pA1 VAL 67 HA 0.02 0.13 0.81 -0.75 4.13 4.33 2k2pA1 VAL 67 HB 0.05 -0.17 -0.08 -0.04 2.12 1.89 2k2pA1 VAL 67 HG13 0.04 0.07 -0.28 -0.04 0.97 0.75 2k2pA1 VAL 67 HG23 0.07 -0.00 -0.26 -0.04 0.95 0.72 2k2pA1 SER 68 H 0.02 0.14 0.13 -0.55 8.46 8.20 2k2pA1 SER 68 HA 0.02 0.18 0.75 -0.75 4.49 4.68 2k2pA1 SER 68 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2k2pA1 SER 68 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2k2pA1 ASP 69 H 0.04 0.06 0.01 -0.55 8.40 7.95 2k2pA1 ASP 69 HA 0.05 0.11 0.39 -0.75 4.63 4.43 2k2pA1 ASP 69 HB2 0.05 0.07 0.18 -0.04 2.71 2.96 2k2pA1 ASP 69 HB3 0.08 -0.07 0.13 -0.04 2.70 2.81 2k2pA1 ALA 70 H 0.08 0.54 0.31 -0.55 8.40 8.78 2k2pA1 ALA 70 HA 0.24 0.07 0.31 -0.75 4.34 4.22 2k2pA1 ALA 70 HB3 0.10 0.05 0.07 -0.04 1.41 1.58 2k2pA1 ALA 71 H 0.10 0.10 -0.09 -0.55 8.40 7.96 2k2pA1 ALA 71 HA 0.07 0.15 0.39 -0.75 4.34 4.19 2k2pA1 ALA 71 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 2k2pA1 HIS 72 H 0.15 0.01 -0.31 -0.55 8.41 7.73 2k2pA1 HIS 72 HA 0.00 0.10 0.38 -0.75 4.63 4.36 2k2pA1 HIS 72 HB2 0.02 -0.03 0.07 -0.04 3.26 3.28 2k2pA1 HIS 72 HB3 0.03 0.09 0.11 -0.04 3.20 3.38 2k2pA1 HIS 72 HD2 0.01 0.00 -0.18 -0.04 6.97 6.77 2k2pA1 HIS 72 HE1 0.00 0.04 -0.03 -0.04 7.75 7.72 2k2pA1 ILE 73 H 0.15 0.46 -0.13 -0.55 8.25 8.18 2k2pA1 ILE 73 HA -0.03 0.06 0.34 -0.75 4.18 3.80 2k2pA1 ILE 73 HB 0.20 0.08 0.06 -0.04 1.89 2.19 2k2pA1 ILE 73 HG12 0.17 0.25 0.03 -0.04 1.49 1.89 2k2pA1 ILE 73 HG13 0.18 -0.04 -0.13 -0.04 1.21 1.18 2k2pA1 ILE 73 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2k2pA1 ILE 73 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 2k2pA1 ALA 74 H -0.05 0.41 -0.33 -0.55 8.40 7.89 2k2pA1 ALA 74 HA -0.47 -0.03 0.32 -0.75 4.34 3.41 2k2pA1 ALA 74 HB3 -0.06 0.06 0.12 -0.04 1.41 1.49 2k2pA1 GLU 75 H -0.11 0.38 -0.31 -0.55 8.60 8.02 2k2pA1 GLU 75 HA -0.08 0.03 0.44 -0.75 4.29 3.92 2k2pA1 GLU 75 HB2 -0.17 0.20 0.17 -0.04 2.09 2.25 2k2pA1 GLU 75 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.85 2k2pA1 GLU 75 HG2 -0.04 0.26 0.11 -0.04 2.34 2.62 2k2pA1 GLU 75 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 2k2pA1 ILE 76 H -0.18 0.36 -0.23 -0.55 8.25 7.66 2k2pA1 ILE 76 HA -0.10 0.07 0.35 -0.75 4.18 3.74 2k2pA1 ILE 76 HB -0.11 0.06 0.12 -0.04 1.89 1.92 2k2pA1 ILE 76 HG12 -0.22 -0.02 -0.01 -0.04 1.49 1.20 2k2pA1 ILE 76 HG13 -0.31 0.29 0.11 -0.04 1.21 1.26 2k2pA1 ILE 76 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 2k2pA1 ILE 76 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 2k2pA1 ILE 77 H -0.15 0.52 -0.03 -0.55 8.25 8.05 2k2pA1 ILE 77 HA -0.04 0.05 0.38 -0.75 4.18 3.81 2k2pA1 ILE 77 HB -0.15 -0.01 0.03 -0.04 1.89 1.71 2k2pA1 ILE 77 HG12 -0.04 0.03 -0.31 -0.04 1.49 1.14 2k2pA1 ILE 77 HG13 -0.09 -0.03 -0.02 -0.04 1.21 1.03 2k2pA1 ILE 77 HG23 -0.38 0.09 -0.01 -0.04 0.93 0.59 2k2pA1 ILE 77 HD13 -0.14 -0.02 -0.14 -0.04 0.88 0.54 2k2pA1 THR 78 H -0.10 0.40 -0.24 -0.55 8.28 7.79 2k2pA1 THR 78 HA -0.01 0.35 0.74 -0.75 4.39 4.71 2k2pA1 THR 78 HB -0.07 0.06 0.18 -0.04 4.32 4.45 2k2pA1 THR 78 HG23 -0.05 -0.00 0.00 -0.04 1.22 1.12 2k2pA1 ALA 79 H -0.05 0.34 -0.29 -0.55 8.40 7.86 2k2pA1 ALA 79 HA -0.03 0.03 0.55 -0.75 4.34 4.14 2k2pA1 ALA 79 HB3 -0.03 0.06 0.15 -0.04 1.41 1.54 2k2pA1 ALA 80 H 0.02 0.21 -0.41 -0.55 8.40 7.67 2k2pA1 ALA 80 HA 0.05 0.07 0.53 -0.75 4.34 4.23 2k2pA1 ALA 80 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 2k2pA1 GLY 81 H 0.01 0.23 -0.68 -0.55 8.43 7.43 2k2pA1 GLY 81 HA2 -0.09 0.08 0.24 -0.51 4.01 3.73 2k2pA1 GLY 81 HA3 -0.17 0.06 0.51 -0.51 4.01 3.90 2k2pA1 TYR 82 H 0.09 0.32 0.11 -0.55 8.29 8.25 2k2pA1 TYR 82 HA -0.02 0.12 0.80 -0.75 4.56 4.70 2k2pA1 TYR 82 HB2 -0.05 0.12 -0.09 -0.04 3.06 3.00 2k2pA1 TYR 82 HB3 -0.03 -0.10 -0.07 -0.04 2.98 2.74 2k2pA1 TYR 82 HD2 -0.01 -0.05 -0.22 -0.04 7.15 6.83 2k2pA1 TYR 82 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.69 2k2pA1 THR 83 H 0.10 0.08 0.07 -0.55 8.28 7.98 2k2pA1 THR 83 HA -0.01 0.22 0.53 -0.75 4.39 4.37 2k2pA1 THR 83 HB -0.01 0.04 -0.03 -0.04 4.32 4.28 2k2pA1 THR 83 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.16 2k2pA1 PRO 84 HA -0.11 0.01 0.42 -0.51 4.44 4.26 2k2pA1 PRO 84 HB2 -0.38 0.01 0.15 -0.04 2.28 2.01 2k2pA1 PRO 84 HB3 -0.45 -0.00 0.05 -0.04 2.02 1.58 2k2pA1 PRO 84 HG2 -0.07 0.00 0.12 -0.04 2.03 2.04 2k2pA1 PRO 84 HG3 -0.14 0.23 0.15 -0.04 2.03 2.23 2k2pA1 PRO 84 HD2 -0.04 0.05 0.14 -0.04 3.68 3.79 2k2pA1 PRO 84 HD3 -0.06 0.40 0.25 -0.04 3.65 4.20 2k2pA1 GLU 85 H -0.02 0.34 -0.11 -0.55 8.60 8.27 2k2pA1 GLU 85 HA -0.03 0.17 0.34 -0.75 4.29 4.01 2k2pA1 GLU 85 HB2 -0.72 0.19 0.10 -0.04 2.09 1.62 2k2pA1 GLU 85 HB3 -0.52 -0.01 0.08 -0.04 1.99 1.51 2k2pA1 GLU 85 HG2 -0.10 0.09 -0.12 -0.04 2.34 2.17 2k2pA1 GLU 85 HG3 -0.15 0.00 0.05 -0.04 2.34 2.20