============================================================================= 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 5.967 0.023 1.445 -99.200 -91.000 HIS 6 0.900 8.061 6.641 -4.522 -99.200 -91.000 HIS 14 0.900 -12.149 3.837 -12.132 -99.200 -91.000 HIS 33 0.900 -3.106 9.782 0.987 -99.200 -91.000 HIS 51 0.900 5.712 -8.525 9.153 -99.200 -91.000 TYR 61 0.840 -1.935 -3.266 -8.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2pA5 ALA 22 H -0.02 0.05 0.04 -0.55 8.40 7.93 2k2pA5 ALA 22 HA -0.02 -0.07 0.22 -0.75 4.34 3.71 2k2pA5 ALA 22 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 2k2pA5 GLY 23 H -0.02 0.21 0.12 -0.55 8.43 8.19 2k2pA5 GLY 23 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 2k2pA5 GLY 23 HA3 -0.01 0.09 0.26 -0.51 4.01 3.84 2k2pA5 LEU 24 H 0.03 0.62 0.17 -0.55 8.37 8.65 2k2pA5 LEU 24 HA -0.13 0.10 0.70 -0.75 4.35 4.26 2k2pA5 LEU 24 HB2 0.19 -0.02 0.18 -0.04 1.64 1.96 2k2pA5 LEU 24 HB3 -0.20 0.02 -0.02 -0.04 1.64 1.40 2k2pA5 LEU 24 HG 0.04 0.19 0.00 -0.04 1.64 1.83 2k2pA5 LEU 24 HD13 0.16 -0.08 -0.40 -0.04 0.93 0.57 2k2pA5 LEU 24 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 2k2pA5 SER 25 H -0.18 0.21 0.13 -0.55 8.46 8.08 2k2pA5 SER 25 HA -0.05 0.12 0.56 -0.75 4.49 4.36 2k2pA5 SER 25 HB2 -0.13 0.02 -0.11 -0.04 3.95 3.68 2k2pA5 SER 25 HB3 -0.08 0.01 -0.08 -0.04 3.93 3.74 2k2pA5 PHE 26 H 0.13 0.63 0.17 -0.55 8.34 8.72 2k2pA5 PHE 26 HA 0.07 0.12 0.82 -0.75 4.62 4.88 2k2pA5 PHE 26 HB2 -0.00 0.05 0.16 -0.04 3.15 3.32 2k2pA5 PHE 26 HB3 0.03 0.01 -0.02 -0.04 3.06 3.04 2k2pA5 PHE 26 HD2 0.02 0.14 -0.02 -0.04 7.28 7.38 2k2pA5 PHE 26 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.30 2k2pA5 PHE 26 HZ 0.02 -0.06 0.02 -0.04 7.32 7.26 2k2pA5 HIS 27 H 0.31 0.19 0.14 -0.55 8.41 8.51 2k2pA5 HIS 27 HA 0.06 0.25 0.73 -0.75 4.63 4.91 2k2pA5 HIS 27 HB2 0.04 -0.06 0.14 -0.04 3.26 3.34 2k2pA5 HIS 27 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 2k2pA5 HIS 27 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.95 2k2pA5 HIS 27 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2k2pA5 VAL 28 H 0.09 0.74 0.23 -0.55 8.24 8.74 2k2pA5 VAL 28 HA 0.10 0.01 0.74 -0.75 4.13 4.23 2k2pA5 VAL 28 HB 0.07 0.07 -0.19 -0.04 2.12 2.02 2k2pA5 VAL 28 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 2k2pA5 VAL 28 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 2k2pA5 GLU 29 H 0.08 0.15 0.16 -0.55 8.60 8.45 2k2pA5 GLU 29 HA 0.05 0.17 0.49 -0.75 4.29 4.26 2k2pA5 GLU 29 HB2 0.06 -0.00 0.12 -0.04 2.09 2.23 2k2pA5 GLU 29 HB3 0.05 -0.02 0.12 -0.04 1.99 2.10 2k2pA5 GLU 29 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2k2pA5 GLU 29 HG3 0.04 0.02 -0.11 -0.04 2.34 2.25 2k2pA5 ASP 30 H 0.10 0.02 -0.13 -0.55 8.40 7.85 2k2pA5 ASP 30 HA 0.08 0.11 0.33 -0.75 4.63 4.40 2k2pA5 ASP 30 HB2 0.21 -0.06 0.03 -0.04 2.71 2.85 2k2pA5 ASP 30 HB3 0.08 0.06 0.08 -0.04 2.70 2.88 2k2pA5 MET 31 H 0.10 0.15 -0.68 -0.55 8.47 7.49 2k2pA5 MET 31 HA 0.11 0.00 0.48 -0.75 4.52 4.36 2k2pA5 MET 31 HB2 -0.15 -0.09 -0.00 -0.04 2.15 1.87 2k2pA5 MET 31 HB3 -0.03 0.16 0.07 -0.04 2.03 2.19 2k2pA5 MET 31 HG2 -0.07 0.22 -0.27 -0.04 2.63 2.47 2k2pA5 MET 31 HG3 -0.24 -0.06 -0.01 -0.04 2.56 2.21 2k2pA5 MET 31 HE3 -0.04 -0.00 -0.39 -0.04 2.10 1.63 2k2pA5 THR 32 H 0.14 0.15 0.17 -0.55 8.28 8.19 2k2pA5 THR 32 HA 0.01 0.16 0.67 -0.75 4.39 4.47 2k2pA5 THR 32 HB -0.02 -0.12 0.14 -0.04 4.32 4.28 2k2pA5 THR 32 HG23 0.04 0.06 0.03 -0.04 1.22 1.31 2k2pA5 CYS 33 H -0.04 0.13 0.12 -0.55 8.50 8.16 2k2pA5 CYS 33 HA -0.01 0.15 0.43 -0.75 4.58 4.39 2k2pA5 CYS 33 HB2 0.01 -0.08 0.21 -0.04 2.97 3.07 2k2pA5 CYS 33 HB3 -0.04 0.11 0.16 -0.04 2.97 3.17 2k2pA5 GLY 34 H 0.05 0.22 0.14 -0.55 8.43 8.29 2k2pA5 GLY 34 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 2k2pA5 GLY 34 HA3 0.04 0.12 0.34 -0.51 4.01 4.00 2k2pA5 HIS 35 H 0.26 -0.00 -0.79 -0.55 8.41 7.33 2k2pA5 HIS 35 HA 0.00 0.13 0.63 -0.75 4.63 4.64 2k2pA5 HIS 35 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 2k2pA5 HIS 35 HB3 0.01 0.07 -0.01 -0.04 3.20 3.23 2k2pA5 HIS 35 HD2 0.01 0.04 0.00 -0.04 6.97 6.98 2k2pA5 HIS 35 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2k2pA5 CYS 36 H 0.11 0.43 0.05 -0.55 8.50 8.53 2k2pA5 CYS 36 HA 0.08 0.17 0.68 -0.75 4.58 4.76 2k2pA5 CYS 36 HB2 0.10 0.05 -0.19 -0.04 2.97 2.88 2k2pA5 CYS 36 HB3 0.13 -0.00 0.01 -0.04 2.97 3.06 2k2pA5 ALA 37 H 0.04 0.28 0.05 -0.55 8.40 8.22 2k2pA5 ALA 37 HA -0.10 0.14 0.55 -0.75 4.34 4.17 2k2pA5 ALA 37 HB3 -0.04 0.07 -0.09 -0.04 1.41 1.31 2k2pA5 GLY 38 H 0.00 0.16 -0.25 -0.55 8.43 7.80 2k2pA5 GLY 38 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2k2pA5 GLY 38 HA3 -0.00 0.16 0.18 -0.51 4.01 3.83 2k2pA5 VAL 39 H 0.02 0.21 -0.66 -0.55 8.24 7.26 2k2pA5 VAL 39 HA 0.03 0.09 0.51 -0.75 4.13 4.01 2k2pA5 VAL 39 HB 0.20 0.11 0.09 -0.04 2.12 2.48 2k2pA5 VAL 39 HG13 0.15 0.01 0.00 -0.04 0.97 1.09 2k2pA5 VAL 39 HG23 0.09 -0.03 0.04 -0.04 0.95 1.00 2k2pA5 ILE 40 H -0.11 0.24 -0.15 -0.55 8.25 7.68 2k2pA5 ILE 40 HA -0.09 0.12 0.48 -0.75 4.18 3.95 2k2pA5 ILE 40 HB -0.22 0.11 0.16 -0.04 1.89 1.90 2k2pA5 ILE 40 HG12 -0.44 0.08 -0.02 -0.04 1.49 1.07 2k2pA5 ILE 40 HG13 -0.92 0.04 0.01 -0.04 1.21 0.30 2k2pA5 ILE 40 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.54 2k2pA5 ILE 40 HD13 -0.64 -0.01 -0.06 -0.04 0.88 0.12 2k2pA5 LYS 41 H -0.07 0.53 -0.00 -0.55 8.42 8.32 2k2pA5 LYS 41 HA -0.04 0.01 0.23 -0.75 4.32 3.78 2k2pA5 LYS 41 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.84 2k2pA5 LYS 41 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.75 2k2pA5 LYS 41 HG2 -0.04 -0.07 -0.10 -0.04 1.46 1.20 2k2pA5 LYS 41 HG3 -0.07 0.17 -0.05 -0.04 1.46 1.48 2k2pA5 LYS 41 HD2 -0.07 -0.03 -0.08 -0.04 1.69 1.47 2k2pA5 LYS 41 HD3 -0.04 -0.04 -0.19 -0.04 1.68 1.36 2k2pA5 LYS 41 HE2 -0.04 0.05 -0.10 -0.04 2.99 2.86 2k2pA5 LYS 41 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 2k2pA5 GLY 42 H -0.02 0.39 -0.22 -0.55 8.43 8.03 2k2pA5 GLY 42 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.78 2k2pA5 GLY 42 HA3 -0.01 0.17 0.28 -0.51 4.01 3.94 2k2pA5 ALA 43 H -0.01 0.30 -0.49 -0.55 8.40 7.66 2k2pA5 ALA 43 HA -0.01 0.01 0.33 -0.75 4.34 3.92 2k2pA5 ALA 43 HB3 -0.01 0.07 0.09 -0.04 1.41 1.52 2k2pA5 ILE 44 H -0.03 0.54 -0.14 -0.55 8.25 8.07 2k2pA5 ILE 44 HA -0.03 -0.02 0.31 -0.75 4.18 3.69 2k2pA5 ILE 44 HB -0.02 0.12 0.07 -0.04 1.89 2.01 2k2pA5 ILE 44 HG12 -0.09 -0.06 -0.02 -0.04 1.49 1.28 2k2pA5 ILE 44 HG13 -0.07 0.23 0.01 -0.04 1.21 1.35 2k2pA5 ILE 44 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 2k2pA5 ILE 44 HD13 -0.09 -0.04 -0.12 -0.04 0.88 0.59 2k2pA5 GLU 45 H -0.01 0.41 -0.21 -0.55 8.60 8.24 2k2pA5 GLU 45 HA -0.00 0.10 0.42 -0.75 4.29 4.06 2k2pA5 GLU 45 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 2k2pA5 GLU 45 HB3 -0.00 -0.07 -0.02 -0.04 1.99 1.85 2k2pA5 GLU 45 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 2k2pA5 GLU 45 HG3 -0.01 0.29 0.07 -0.04 2.34 2.65 2k2pA5 LYS 46 H -0.01 0.53 -0.13 -0.55 8.42 8.25 2k2pA5 LYS 46 HA -0.01 0.01 0.27 -0.75 4.32 3.83 2k2pA5 LYS 46 HB2 -0.01 0.14 0.10 -0.04 1.87 2.07 2k2pA5 LYS 46 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 2k2pA5 LYS 46 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 2k2pA5 LYS 46 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2k2pA5 LYS 46 HD2 -0.01 -0.11 -0.11 -0.04 1.69 1.43 2k2pA5 LYS 46 HD3 -0.01 0.30 0.10 -0.04 1.68 2.03 2k2pA5 LYS 46 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2k2pA5 LYS 46 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2k2pA5 THR 47 H -0.02 0.32 -0.29 -0.55 8.28 7.75 2k2pA5 THR 47 HA -0.03 0.06 0.62 -0.75 4.39 4.29 2k2pA5 THR 47 HB -0.03 0.02 0.06 -0.04 4.32 4.32 2k2pA5 THR 47 HG23 -0.05 -0.04 -0.05 -0.04 1.22 1.05 2k2pA5 VAL 48 H -0.02 0.46 -0.18 -0.55 8.24 7.96 2k2pA5 VAL 48 HA -0.02 0.14 0.82 -0.75 4.13 4.32 2k2pA5 VAL 48 HB 0.00 0.08 0.13 -0.04 2.12 2.30 2k2pA5 VAL 48 HG13 0.02 -0.06 -0.15 -0.04 0.97 0.74 2k2pA5 VAL 48 HG23 -0.02 -0.04 -0.16 -0.04 0.95 0.68 2k2pA5 PRO 49 HA 0.00 0.10 0.65 -0.51 4.44 4.68 2k2pA5 PRO 49 HB2 0.00 -0.03 0.02 -0.04 2.28 2.23 2k2pA5 PRO 49 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 2k2pA5 PRO 49 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.02 2k2pA5 PRO 49 HG3 -0.01 0.11 -0.00 -0.04 2.03 2.10 2k2pA5 PRO 49 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 2k2pA5 PRO 49 HD3 -0.01 0.30 -0.10 -0.04 3.65 3.80 2k2pA5 GLY 50 H 0.01 0.18 0.14 -0.55 8.43 8.22 2k2pA5 GLY 50 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 2k2pA5 GLY 50 HA3 0.01 0.13 0.49 -0.51 4.01 4.13 2k2pA5 ALA 51 H 0.01 0.29 -0.39 -0.55 8.40 7.77 2k2pA5 ALA 51 HA 0.03 0.17 0.59 -0.75 4.34 4.37 2k2pA5 ALA 51 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2k2pA5 ALA 52 H 0.03 0.66 0.26 -0.55 8.40 8.81 2k2pA5 ALA 52 HA 0.02 0.06 0.48 -0.75 4.34 4.15 2k2pA5 ALA 52 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 2k2pA5 VAL 53 H 0.02 0.20 0.23 -0.55 8.24 8.15 2k2pA5 VAL 53 HA 0.05 0.11 0.32 -0.75 4.13 3.85 2k2pA5 VAL 53 HB -0.00 -0.09 -0.05 -0.04 2.12 1.94 2k2pA5 VAL 53 HG13 0.00 0.12 -0.04 -0.04 0.97 1.01 2k2pA5 VAL 53 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.98 2k2pA5 HIS 54 H 0.10 0.38 0.15 -0.55 8.41 8.50 2k2pA5 HIS 54 HA -0.01 0.12 0.75 -0.75 4.63 4.74 2k2pA5 HIS 54 HB2 -0.00 0.07 -0.06 -0.04 3.26 3.23 2k2pA5 HIS 54 HB3 -0.00 -0.03 0.23 -0.04 3.20 3.35 2k2pA5 HIS 54 HD2 -0.02 0.00 -0.11 -0.04 6.97 6.80 2k2pA5 HIS 54 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2k2pA5 ALA 55 H -0.13 0.18 -0.03 -0.55 8.40 7.87 2k2pA5 ALA 55 HA -0.04 0.21 0.72 -0.75 4.34 4.48 2k2pA5 ALA 55 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.26 2k2pA5 ASP 56 H -0.02 0.56 0.10 -0.55 8.40 8.49 2k2pA5 ASP 56 HA -0.10 0.20 0.77 -0.75 4.63 4.74 2k2pA5 ASP 56 HB2 0.14 0.16 0.04 -0.04 2.71 3.01 2k2pA5 ASP 56 HB3 0.03 -0.16 0.16 -0.04 2.70 2.69 2k2pA5 PRO 57 HA -0.02 0.20 0.20 -0.51 4.44 4.31 2k2pA5 PRO 57 HB2 -0.01 0.05 0.06 -0.04 2.28 2.33 2k2pA5 PRO 57 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.00 2k2pA5 PRO 57 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 2k2pA5 PRO 57 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 2k2pA5 PRO 57 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 2k2pA5 PRO 57 HD3 -0.08 0.37 0.33 -0.04 3.65 4.23 2k2pA5 ALA 58 H -0.00 0.07 -0.12 -0.55 8.40 7.79 2k2pA5 ALA 58 HA 0.00 0.15 0.41 -0.75 4.34 4.15 2k2pA5 ALA 58 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2k2pA5 SER 59 H 0.01 -0.03 -0.16 -0.55 8.46 7.74 2k2pA5 SER 59 HA 0.02 0.13 0.39 -0.75 4.49 4.28 2k2pA5 SER 59 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2k2pA5 SER 59 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2k2pA5 ARG 60 H 0.00 0.17 -0.46 -0.55 8.46 7.61 2k2pA5 ARG 60 HA 0.00 0.15 0.23 -0.75 4.34 3.97 2k2pA5 ARG 60 HB2 0.05 0.08 -0.03 -0.04 1.90 1.96 2k2pA5 ARG 60 HB3 0.04 -0.02 -0.07 -0.04 1.80 1.71 2k2pA5 ARG 60 HG2 0.02 0.09 -0.27 -0.04 1.67 1.47 2k2pA5 ARG 60 HG3 0.04 -0.12 -0.02 -0.04 1.67 1.53 2k2pA5 ARG 60 HD2 0.03 0.05 0.16 -0.04 3.22 3.42 2k2pA5 ARG 60 HD3 0.01 0.12 0.09 -0.04 3.22 3.40 2k2pA5 THR 61 H -0.02 0.12 -0.10 -0.55 8.28 7.73 2k2pA5 THR 61 HA -0.07 0.33 0.86 -0.75 4.39 4.75 2k2pA5 THR 61 HB -0.06 -0.09 -0.02 -0.04 4.32 4.11 2k2pA5 THR 61 HG23 -0.19 -0.01 -0.36 -0.04 1.22 0.63 2k2pA5 VAL 62 H 0.04 0.65 0.27 -0.55 8.24 8.64 2k2pA5 VAL 62 HA 0.04 0.33 0.84 -0.75 4.13 4.58 2k2pA5 VAL 62 HB 0.06 0.01 0.13 -0.04 2.12 2.28 2k2pA5 VAL 62 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.64 2k2pA5 VAL 62 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.74 2k2pA5 VAL 63 H 0.11 0.62 0.21 -0.55 8.24 8.62 2k2pA5 VAL 63 HA 0.07 0.31 0.77 -0.75 4.13 4.53 2k2pA5 VAL 63 HB 0.01 0.01 0.05 -0.04 2.12 2.15 2k2pA5 VAL 63 HG13 -0.02 -0.01 -0.42 -0.04 0.97 0.47 2k2pA5 VAL 63 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.75 2k2pA5 VAL 64 H 0.12 0.54 0.14 -0.55 8.24 8.49 2k2pA5 VAL 64 HA 0.06 0.44 0.71 -0.75 4.13 4.59 2k2pA5 VAL 64 HB 0.07 -0.02 -0.12 -0.04 2.12 2.01 2k2pA5 VAL 64 HG13 0.06 0.00 -0.31 -0.04 0.97 0.69 2k2pA5 VAL 64 HG23 0.23 0.02 0.07 -0.04 0.95 1.23 2k2pA5 GLY 65 H 0.04 0.54 0.25 -0.55 8.43 8.71 2k2pA5 GLY 65 HA2 0.02 0.07 0.76 -0.51 4.01 4.35 2k2pA5 GLY 65 HA3 0.01 0.14 0.41 -0.51 4.01 4.06 2k2pA5 GLY 66 H 0.01 0.20 0.12 -0.55 8.43 8.22 2k2pA5 GLY 66 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2k2pA5 GLY 66 HA3 0.02 0.25 0.58 -0.51 4.01 4.35 2k2pA5 VAL 67 H 0.03 0.13 -0.61 -0.55 8.24 7.24 2k2pA5 VAL 67 HA 0.04 0.17 0.75 -0.75 4.13 4.33 2k2pA5 VAL 67 HB 0.07 -0.16 -0.02 -0.04 2.12 1.96 2k2pA5 VAL 67 HG13 0.04 0.06 -0.22 -0.04 0.97 0.81 2k2pA5 VAL 67 HG23 0.07 0.01 -0.21 -0.04 0.95 0.78 2k2pA5 SER 68 H 0.04 0.12 0.15 -0.55 8.46 8.23 2k2pA5 SER 68 HA 0.02 0.20 0.73 -0.75 4.49 4.69 2k2pA5 SER 68 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 2k2pA5 SER 68 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2k2pA5 ASP 69 H 0.06 0.04 0.03 -0.55 8.40 7.99 2k2pA5 ASP 69 HA -0.01 0.15 0.59 -0.75 4.63 4.61 2k2pA5 ASP 69 HB2 -0.04 -0.04 0.16 -0.04 2.71 2.74 2k2pA5 ASP 69 HB3 0.05 0.09 0.10 -0.04 2.70 2.90 2k2pA5 ALA 70 H 0.04 0.51 0.10 -0.55 8.40 8.50 2k2pA5 ALA 70 HA 0.32 0.06 0.21 -0.75 4.34 4.18 2k2pA5 ALA 70 HB3 0.09 0.05 0.03 -0.04 1.41 1.53 2k2pA5 ALA 71 H 0.01 0.07 -0.20 -0.55 8.40 7.73 2k2pA5 ALA 71 HA 0.05 0.14 0.44 -0.75 4.34 4.22 2k2pA5 ALA 71 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 2k2pA5 HIS 72 H -0.08 0.07 -0.18 -0.55 8.41 7.67 2k2pA5 HIS 72 HA 0.00 0.09 0.38 -0.75 4.63 4.35 2k2pA5 HIS 72 HB2 0.02 0.07 0.16 -0.04 3.26 3.47 2k2pA5 HIS 72 HB3 0.00 0.07 -0.02 -0.04 3.20 3.21 2k2pA5 HIS 72 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 2k2pA5 HIS 72 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 2k2pA5 ILE 73 H 0.11 0.42 -0.11 -0.55 8.25 8.13 2k2pA5 ILE 73 HA -0.04 0.06 0.22 -0.75 4.18 3.67 2k2pA5 ILE 73 HB 0.05 0.04 0.02 -0.04 1.89 1.96 2k2pA5 ILE 73 HG12 0.12 0.20 0.00 -0.04 1.49 1.76 2k2pA5 ILE 73 HG13 0.14 -0.04 -0.13 -0.04 1.21 1.15 2k2pA5 ILE 73 HG23 -0.21 0.00 -0.10 -0.04 0.93 0.58 2k2pA5 ILE 73 HD13 0.04 0.00 -0.06 -0.04 0.88 0.83 2k2pA5 ALA 74 H -0.05 0.41 -0.35 -0.55 8.40 7.87 2k2pA5 ALA 74 HA -0.42 -0.01 0.37 -0.75 4.34 3.52 2k2pA5 ALA 74 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 2k2pA5 GLU 75 H -0.01 0.42 -0.21 -0.55 8.60 8.26 2k2pA5 GLU 75 HA -0.00 0.03 0.46 -0.75 4.29 4.02 2k2pA5 GLU 75 HB2 0.04 0.16 0.16 -0.04 2.09 2.40 2k2pA5 GLU 75 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 2k2pA5 GLU 75 HG2 0.04 0.31 0.13 -0.04 2.34 2.78 2k2pA5 GLU 75 HG3 0.05 -0.07 0.01 -0.04 2.34 2.29 2k2pA5 ILE 76 H -0.05 0.35 -0.28 -0.55 8.25 7.72 2k2pA5 ILE 76 HA -0.02 0.08 0.37 -0.75 4.18 3.86 2k2pA5 ILE 76 HB -0.07 0.06 0.08 -0.04 1.89 1.92 2k2pA5 ILE 76 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.34 2k2pA5 ILE 76 HG13 -0.01 0.32 -0.04 -0.04 1.21 1.44 2k2pA5 ILE 76 HG23 -0.03 -0.01 -0.30 -0.04 0.93 0.55 2k2pA5 ILE 76 HD13 -0.02 -0.03 -0.14 -0.04 0.88 0.65 2k2pA5 ILE 77 H -0.13 0.57 0.01 -0.55 8.25 8.15 2k2pA5 ILE 77 HA -0.06 0.06 0.38 -0.75 4.18 3.80 2k2pA5 ILE 77 HB -0.19 -0.00 0.04 -0.04 1.89 1.69 2k2pA5 ILE 77 HG12 -0.06 -0.01 -0.27 -0.04 1.49 1.11 2k2pA5 ILE 77 HG13 -0.14 -0.06 -0.02 -0.04 1.21 0.95 2k2pA5 ILE 77 HG23 -0.32 0.09 0.05 -0.04 0.93 0.70 2k2pA5 ILE 77 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62 2k2pA5 THR 78 H -0.04 0.38 -0.29 -0.55 8.28 7.78 2k2pA5 THR 78 HA 0.06 0.16 0.45 -0.75 4.39 4.30 2k2pA5 THR 78 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 2k2pA5 THR 78 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2k2pA5 ALA 79 H 0.00 0.27 -0.36 -0.55 8.40 7.76 2k2pA5 ALA 79 HA 0.01 0.02 0.46 -0.75 4.34 4.08 2k2pA5 ALA 79 HB3 0.00 0.05 0.16 -0.04 1.41 1.57 2k2pA5 ALA 80 H 0.05 0.20 -0.58 -0.55 8.40 7.53 2k2pA5 ALA 80 HA 0.06 0.08 0.47 -0.75 4.34 4.20 2k2pA5 ALA 80 HB3 0.12 0.03 -0.03 -0.04 1.41 1.49 2k2pA5 GLY 81 H 0.05 0.32 -0.62 -0.55 8.43 7.64 2k2pA5 GLY 81 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 2k2pA5 GLY 81 HA3 -0.12 0.07 0.62 -0.51 4.01 4.07 2k2pA5 TYR 82 H 0.14 0.16 -0.01 -0.55 8.29 8.04 2k2pA5 TYR 82 HA 0.00 0.13 0.70 -0.75 4.56 4.64 2k2pA5 TYR 82 HB2 -0.01 0.26 -0.06 -0.04 3.06 3.20 2k2pA5 TYR 82 HB3 0.00 -0.16 -0.04 -0.04 2.98 2.74 2k2pA5 TYR 82 HD2 -0.00 -0.07 -0.38 -0.04 7.15 6.66 2k2pA5 TYR 82 HE2 0.00 0.09 -0.14 -0.04 6.85 6.76 2k2pA5 THR 83 H 0.16 0.09 0.03 -0.55 8.28 8.01 2k2pA5 THR 83 HA 0.06 0.20 0.52 -0.75 4.39 4.42 2k2pA5 THR 83 HB 0.05 -0.10 0.08 -0.04 4.32 4.30 2k2pA5 THR 83 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2k2pA5 PRO 84 HA 0.12 0.16 0.69 -0.51 4.44 4.90 2k2pA5 PRO 84 HB2 0.25 0.02 0.04 -0.04 2.28 2.55 2k2pA5 PRO 84 HB3 0.08 -0.02 0.04 -0.04 2.02 2.08 2k2pA5 PRO 84 HG2 0.06 0.03 0.14 -0.04 2.03 2.22 2k2pA5 PRO 84 HG3 -0.07 0.05 0.11 -0.04 2.03 2.07 2k2pA5 PRO 84 HD2 0.04 0.14 0.14 -0.04 3.68 3.95 2k2pA5 PRO 84 HD3 0.01 0.07 -0.16 -0.04 3.65 3.53 2k2pA5 GLU 85 H 0.12 0.47 0.25 -0.55 8.60 8.89 2k2pA5 GLU 85 HA 0.06 0.20 0.64 -0.75 4.29 4.44 2k2pA5 GLU 85 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 2k2pA5 GLU 85 HB3 0.05 0.07 -0.15 -0.04 1.99 1.91 2k2pA5 GLU 85 HG2 0.08 0.15 0.12 -0.04 2.34 2.64 2k2pA5 GLU 85 HG3 0.07 -0.05 0.03 -0.04 2.34 2.34