============================================================================= 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 5.269 -0.061 1.328 -99.200 -91.000 HIS 6 0.900 6.230 6.700 -5.650 -99.200 -91.000 HIS 14 0.900 -9.915 2.766 -13.184 -99.200 -91.000 HIS 33 0.900 -3.464 9.580 1.090 -99.200 -91.000 HIS 51 0.900 4.247 -8.173 8.445 -99.200 -91.000 TYR 61 0.840 -1.991 -4.797 -8.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2pA12 ALA 22 H -0.00 0.12 -0.01 -0.55 8.40 7.96 2k2pA12 ALA 22 HA 0.01 -0.03 0.04 -0.75 4.34 3.61 2k2pA12 ALA 22 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 2k2pA12 GLY 23 H -0.01 0.17 0.00 -0.55 8.43 8.05 2k2pA12 GLY 23 HA2 0.02 0.33 0.83 -0.51 4.01 4.68 2k2pA12 GLY 23 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 2k2pA12 LEU 24 H 0.04 0.69 0.18 -0.55 8.37 8.73 2k2pA12 LEU 24 HA -0.08 0.05 0.56 -0.75 4.35 4.13 2k2pA12 LEU 24 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 2k2pA12 LEU 24 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2k2pA12 LEU 24 HG -0.09 -0.09 -0.12 -0.04 1.64 1.31 2k2pA12 LEU 24 HD13 -0.84 0.01 -0.19 -0.04 0.93 -0.13 2k2pA12 LEU 24 HD23 -0.09 0.00 0.04 -0.04 0.89 0.80 2k2pA12 SER 25 H -0.11 0.18 0.20 -0.55 8.46 8.18 2k2pA12 SER 25 HA 0.03 0.07 0.53 -0.75 4.49 4.37 2k2pA12 SER 25 HB2 0.02 0.02 -0.11 -0.04 3.95 3.84 2k2pA12 SER 25 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 2k2pA12 PHE 26 H 0.20 0.61 0.16 -0.55 8.34 8.76 2k2pA12 PHE 26 HA 0.08 0.12 0.86 -0.75 4.62 4.92 2k2pA12 PHE 26 HB2 0.02 0.08 0.14 -0.04 3.15 3.35 2k2pA12 PHE 26 HB3 0.04 -0.00 -0.04 -0.04 3.06 3.01 2k2pA12 PHE 26 HD2 0.03 0.09 0.00 -0.04 7.28 7.36 2k2pA12 PHE 26 HE2 0.03 0.00 -0.08 -0.04 7.38 7.29 2k2pA12 PHE 26 HZ 0.04 -0.06 -0.01 -0.04 7.32 7.25 2k2pA12 HIS 27 H 0.27 0.18 0.14 -0.55 8.41 8.45 2k2pA12 HIS 27 HA 0.06 0.26 0.92 -0.75 4.63 5.11 2k2pA12 HIS 27 HB2 0.04 -0.02 0.18 -0.04 3.26 3.43 2k2pA12 HIS 27 HB3 0.04 -0.01 0.01 -0.04 3.20 3.20 2k2pA12 HIS 27 HD2 0.01 -0.03 -0.20 -0.04 6.97 6.71 2k2pA12 HIS 27 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2k2pA12 VAL 28 H 0.02 0.45 0.15 -0.55 8.24 8.31 2k2pA12 VAL 28 HA 0.08 0.17 0.56 -0.75 4.13 4.19 2k2pA12 VAL 28 HB -0.04 -0.04 0.11 -0.04 2.12 2.11 2k2pA12 VAL 28 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2k2pA12 VAL 28 HG23 0.03 0.03 -0.20 -0.04 0.95 0.76 2k2pA12 GLU 29 H 0.08 0.23 -0.06 -0.55 8.60 8.31 2k2pA12 GLU 29 HA 0.09 0.18 0.12 -0.75 4.29 3.92 2k2pA12 GLU 29 HB2 0.09 0.00 0.06 -0.04 2.09 2.20 2k2pA12 GLU 29 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 2k2pA12 GLU 29 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 2k2pA12 GLU 29 HG3 0.07 0.02 0.07 -0.04 2.34 2.46 2k2pA12 ASP 30 H 0.04 0.02 -0.44 -0.55 8.40 7.47 2k2pA12 ASP 30 HA 0.02 0.22 0.71 -0.75 4.63 4.82 2k2pA12 ASP 30 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 2k2pA12 ASP 30 HB3 0.04 -0.00 -0.05 -0.04 2.70 2.64 2k2pA12 MET 31 H -0.01 0.44 -0.22 -0.55 8.47 8.14 2k2pA12 MET 31 HA -0.07 0.01 0.49 -0.75 4.52 4.19 2k2pA12 MET 31 HB2 -0.12 -0.03 0.01 -0.04 2.15 1.98 2k2pA12 MET 31 HB3 -0.06 0.15 0.14 -0.04 2.03 2.22 2k2pA12 MET 31 HG2 -0.08 -0.01 -0.31 -0.04 2.63 2.19 2k2pA12 MET 31 HG3 -0.16 -0.11 -0.22 -0.04 2.56 2.04 2k2pA12 MET 31 HE3 -0.08 0.01 -0.32 -0.04 2.10 1.67 2k2pA12 THR 32 H 0.00 0.25 0.18 -0.55 8.28 8.17 2k2pA12 THR 32 HA 0.01 0.21 0.89 -0.75 4.39 4.74 2k2pA12 THR 32 HB 0.02 0.09 0.01 -0.04 4.32 4.39 2k2pA12 THR 32 HG23 0.02 0.02 0.14 -0.04 1.22 1.36 2k2pA12 CYS 33 H -0.01 0.23 0.13 -0.55 8.50 8.29 2k2pA12 CYS 33 HA -0.06 0.07 0.34 -0.75 4.58 4.17 2k2pA12 CYS 33 HB2 -0.01 0.07 -0.09 -0.04 2.97 2.89 2k2pA12 CYS 33 HB3 -0.12 0.14 -0.03 -0.04 2.97 2.91 2k2pA12 GLY 34 H -0.17 0.22 0.16 -0.55 8.43 8.09 2k2pA12 GLY 34 HA2 -0.09 -0.03 0.37 -0.51 4.01 3.75 2k2pA12 GLY 34 HA3 -0.13 0.14 0.33 -0.51 4.01 3.84 2k2pA12 HIS 35 H -0.28 0.10 -0.50 -0.55 8.41 7.19 2k2pA12 HIS 35 HA -0.02 0.06 0.43 -0.75 4.63 4.35 2k2pA12 HIS 35 HB2 -0.03 0.26 0.12 -0.04 3.26 3.57 2k2pA12 HIS 35 HB3 -0.02 0.01 0.04 -0.04 3.20 3.19 2k2pA12 HIS 35 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 2k2pA12 HIS 35 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 2k2pA12 CYS 36 H -0.01 0.26 -0.21 -0.55 8.50 7.99 2k2pA12 CYS 36 HA -0.11 0.23 0.78 -0.75 4.58 4.73 2k2pA12 CYS 36 HB2 -0.13 0.07 -0.06 -0.04 2.97 2.82 2k2pA12 CYS 36 HB3 -0.16 -0.05 -0.01 -0.04 2.97 2.70 2k2pA12 ALA 37 H -0.09 0.33 0.02 -0.55 8.40 8.11 2k2pA12 ALA 37 HA -0.12 0.06 0.19 -0.75 4.34 3.72 2k2pA12 ALA 37 HB3 -0.09 -0.00 -0.15 -0.04 1.41 1.14 2k2pA12 GLY 38 H -0.06 0.29 -0.34 -0.55 8.43 7.78 2k2pA12 GLY 38 HA2 -0.04 0.03 0.30 -0.51 4.01 3.78 2k2pA12 GLY 38 HA3 -0.03 0.17 0.27 -0.51 4.01 3.90 2k2pA12 VAL 39 H -0.02 0.24 -0.18 -0.55 8.24 7.73 2k2pA12 VAL 39 HA 0.01 0.06 0.37 -0.75 4.13 3.82 2k2pA12 VAL 39 HB 0.05 -0.01 0.08 -0.04 2.12 2.20 2k2pA12 VAL 39 HG13 0.11 0.04 0.00 -0.04 0.97 1.09 2k2pA12 VAL 39 HG23 0.08 0.01 0.01 -0.04 0.95 1.01 2k2pA12 ILE 40 H -0.06 0.28 -0.32 -0.55 8.25 7.60 2k2pA12 ILE 40 HA 0.01 0.12 0.44 -0.75 4.18 3.99 2k2pA12 ILE 40 HB -0.09 0.04 0.05 -0.04 1.89 1.85 2k2pA12 ILE 40 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.39 2k2pA12 ILE 40 HG13 -0.26 0.18 -0.03 -0.04 1.21 1.06 2k2pA12 ILE 40 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 2k2pA12 ILE 40 HD13 -0.31 -0.04 -0.18 -0.04 0.88 0.31 2k2pA12 LYS 41 H -0.04 0.57 -0.06 -0.55 8.42 8.33 2k2pA12 LYS 41 HA -0.02 -0.01 0.39 -0.75 4.32 3.92 2k2pA12 LYS 41 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 2k2pA12 LYS 41 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2k2pA12 LYS 41 HG2 -0.02 -0.09 -0.10 -0.04 1.46 1.21 2k2pA12 LYS 41 HG3 -0.05 0.10 0.04 -0.04 1.46 1.52 2k2pA12 LYS 41 HD2 -0.06 -0.11 -0.04 -0.04 1.69 1.43 2k2pA12 LYS 41 HD3 -0.05 -0.01 -0.15 -0.04 1.68 1.43 2k2pA12 LYS 41 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2k2pA12 LYS 41 HE3 -0.02 0.11 -0.02 -0.04 2.99 3.02 2k2pA12 GLY 42 H -0.01 0.47 -0.17 -0.55 8.43 8.17 2k2pA12 GLY 42 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2k2pA12 GLY 42 HA3 -0.00 0.09 0.26 -0.51 4.01 3.85 2k2pA12 ALA 43 H -0.00 0.31 -0.43 -0.55 8.40 7.72 2k2pA12 ALA 43 HA -0.01 0.03 0.32 -0.75 4.34 3.93 2k2pA12 ALA 43 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 2k2pA12 ILE 44 H -0.02 0.47 -0.10 -0.55 8.25 8.05 2k2pA12 ILE 44 HA -0.03 0.03 0.31 -0.75 4.18 3.73 2k2pA12 ILE 44 HB -0.02 0.05 0.09 -0.04 1.89 1.97 2k2pA12 ILE 44 HG12 -0.12 -0.02 -0.01 -0.04 1.49 1.29 2k2pA12 ILE 44 HG13 -0.07 0.18 0.06 -0.04 1.21 1.34 2k2pA12 ILE 44 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2k2pA12 ILE 44 HD13 -0.13 -0.03 -0.09 -0.04 0.88 0.59 2k2pA12 GLU 45 H -0.00 0.45 -0.08 -0.55 8.60 8.42 2k2pA12 GLU 45 HA 0.01 0.14 0.36 -0.75 4.29 4.05 2k2pA12 GLU 45 HB2 0.01 -0.01 0.19 -0.04 2.09 2.24 2k2pA12 GLU 45 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 2k2pA12 GLU 45 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 2k2pA12 GLU 45 HG3 0.01 0.03 0.12 -0.04 2.34 2.47 2k2pA12 LYS 46 H 0.00 0.38 -0.26 -0.55 8.42 7.99 2k2pA12 LYS 46 HA 0.01 0.06 0.47 -0.75 4.32 4.10 2k2pA12 LYS 46 HB2 0.00 0.28 0.09 -0.04 1.87 2.20 2k2pA12 LYS 46 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2k2pA12 LYS 46 HG2 0.00 -0.04 0.02 -0.04 1.46 1.39 2k2pA12 LYS 46 HG3 0.00 -0.04 -0.00 -0.04 1.46 1.38 2k2pA12 LYS 46 HD2 0.00 -0.13 -0.11 -0.04 1.69 1.41 2k2pA12 LYS 46 HD3 -0.00 0.13 0.14 -0.04 1.68 1.91 2k2pA12 LYS 46 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2k2pA12 LYS 46 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2k2pA12 THR 47 H 0.00 0.20 -0.41 -0.55 8.28 7.52 2k2pA12 THR 47 HA 0.01 0.09 0.75 -0.75 4.39 4.48 2k2pA12 THR 47 HB -0.00 0.05 0.13 -0.04 4.32 4.45 2k2pA12 THR 47 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.11 2k2pA12 VAL 48 H 0.02 0.48 -0.08 -0.55 8.24 8.11 2k2pA12 VAL 48 HA 0.05 0.17 0.80 -0.75 4.13 4.39 2k2pA12 VAL 48 HB 0.05 0.05 0.14 -0.04 2.12 2.32 2k2pA12 VAL 48 HG13 0.05 -0.06 -0.18 -0.04 0.97 0.74 2k2pA12 VAL 48 HG23 0.14 -0.02 -0.14 -0.04 0.95 0.88 2k2pA12 PRO 49 HA 0.02 0.13 0.63 -0.51 4.44 4.71 2k2pA12 PRO 49 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 2k2pA12 PRO 49 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2k2pA12 PRO 49 HG2 0.01 -0.03 0.13 -0.04 2.03 2.11 2k2pA12 PRO 49 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2k2pA12 PRO 49 HD2 0.02 0.06 0.17 -0.04 3.68 3.90 2k2pA12 PRO 49 HD3 0.02 0.24 -0.21 -0.04 3.65 3.66 2k2pA12 GLY 50 H 0.02 0.23 0.20 -0.55 8.43 8.32 2k2pA12 GLY 50 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 2k2pA12 GLY 50 HA3 0.01 0.18 0.73 -0.51 4.01 4.42 2k2pA12 ALA 51 H 0.03 0.42 -0.07 -0.55 8.40 8.22 2k2pA12 ALA 51 HA 0.04 0.23 0.68 -0.75 4.34 4.54 2k2pA12 ALA 51 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 2k2pA12 ALA 52 H 0.03 0.68 0.28 -0.55 8.40 8.84 2k2pA12 ALA 52 HA 0.03 0.08 0.56 -0.75 4.34 4.26 2k2pA12 ALA 52 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 2k2pA12 VAL 53 H 0.04 0.22 0.24 -0.55 8.24 8.19 2k2pA12 VAL 53 HA 0.07 0.18 0.44 -0.75 4.13 4.07 2k2pA12 VAL 53 HB 0.01 -0.08 -0.00 -0.04 2.12 2.01 2k2pA12 VAL 53 HG13 0.02 0.08 -0.02 -0.04 0.97 1.00 2k2pA12 VAL 53 HG23 0.01 0.02 0.15 -0.04 0.95 1.09 2k2pA12 HIS 54 H 0.11 0.44 0.20 -0.55 8.41 8.63 2k2pA12 HIS 54 HA -0.01 0.12 0.86 -0.75 4.63 4.85 2k2pA12 HIS 54 HB2 0.00 0.05 -0.11 -0.04 3.26 3.17 2k2pA12 HIS 54 HB3 0.01 0.02 0.20 -0.04 3.20 3.39 2k2pA12 HIS 54 HD2 -0.01 -0.03 -0.00 -0.04 6.97 6.88 2k2pA12 HIS 54 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2k2pA12 ALA 55 H -0.15 0.22 0.04 -0.55 8.40 7.96 2k2pA12 ALA 55 HA -0.11 0.31 0.84 -0.75 4.34 4.62 2k2pA12 ALA 55 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.24 2k2pA12 ASP 56 H -0.16 0.53 0.20 -0.55 8.40 8.42 2k2pA12 ASP 56 HA -0.18 0.22 0.80 -0.75 4.63 4.72 2k2pA12 ASP 56 HB2 -0.15 0.13 0.04 -0.04 2.71 2.69 2k2pA12 ASP 56 HB3 -0.07 -0.11 0.16 -0.04 2.70 2.64 2k2pA12 PRO 57 HA -0.05 0.09 0.49 -0.51 4.44 4.46 2k2pA12 PRO 57 HB2 -0.02 0.12 0.05 -0.04 2.28 2.39 2k2pA12 PRO 57 HB3 -0.04 -0.11 0.21 -0.04 2.02 2.03 2k2pA12 PRO 57 HG2 -0.03 0.01 0.17 -0.04 2.03 2.14 2k2pA12 PRO 57 HG3 -0.05 0.08 0.13 -0.04 2.03 2.15 2k2pA12 PRO 57 HD2 -0.08 0.11 0.30 -0.04 3.68 3.97 2k2pA12 PRO 57 HD3 -0.09 0.22 0.21 -0.04 3.65 3.95 2k2pA12 ALA 58 H -0.03 0.08 -0.06 -0.55 8.40 7.84 2k2pA12 ALA 58 HA -0.01 0.16 0.40 -0.75 4.34 4.14 2k2pA12 ALA 58 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2k2pA12 SER 59 H -0.03 -0.07 -0.21 -0.55 8.46 7.59 2k2pA12 SER 59 HA -0.00 0.17 0.55 -0.75 4.49 4.46 2k2pA12 SER 59 HB2 -0.05 -0.05 0.04 -0.04 3.95 3.85 2k2pA12 SER 59 HB3 -0.04 0.05 0.03 -0.04 3.93 3.92 2k2pA12 ARG 60 H -0.06 0.11 -0.30 -0.55 8.46 7.66 2k2pA12 ARG 60 HA -0.06 0.13 0.31 -0.75 4.34 3.96 2k2pA12 ARG 60 HB2 0.00 0.08 -0.11 -0.04 1.90 1.83 2k2pA12 ARG 60 HB3 -0.01 0.07 0.11 -0.04 1.80 1.94 2k2pA12 ARG 60 HG2 0.01 0.12 -0.20 -0.04 1.67 1.55 2k2pA12 ARG 60 HG3 -0.02 0.29 -0.01 -0.04 1.67 1.89 2k2pA12 ARG 60 HD2 -0.01 -0.19 -0.67 -0.04 3.22 2.31 2k2pA12 ARG 60 HD3 0.02 -0.03 -0.17 -0.04 3.22 3.00 2k2pA12 THR 61 H -0.12 0.12 -0.04 -0.55 8.28 7.69 2k2pA12 THR 61 HA -0.19 0.28 0.95 -0.75 4.39 4.68 2k2pA12 THR 61 HB -0.13 -0.11 -0.03 -0.04 4.32 4.00 2k2pA12 THR 61 HG23 -0.07 -0.01 -0.34 -0.04 1.22 0.76 2k2pA12 VAL 62 H 0.02 0.59 0.24 -0.55 8.24 8.55 2k2pA12 VAL 62 HA 0.01 0.24 0.74 -0.75 4.13 4.37 2k2pA12 VAL 62 HB 0.07 0.01 0.11 -0.04 2.12 2.27 2k2pA12 VAL 62 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.68 2k2pA12 VAL 62 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 2k2pA12 VAL 63 H 0.12 0.67 0.23 -0.55 8.24 8.72 2k2pA12 VAL 63 HA 0.12 0.19 0.69 -0.75 4.13 4.38 2k2pA12 VAL 63 HB 0.11 -0.01 0.05 -0.04 2.12 2.23 2k2pA12 VAL 63 HG13 0.02 -0.01 -0.40 -0.04 0.97 0.54 2k2pA12 VAL 63 HG23 0.11 0.03 -0.09 -0.04 0.95 0.95 2k2pA12 VAL 64 H 0.15 0.61 0.13 -0.55 8.24 8.58 2k2pA12 VAL 64 HA 0.09 0.31 0.71 -0.75 4.13 4.48 2k2pA12 VAL 64 HB 0.10 -0.02 -0.07 -0.04 2.12 2.09 2k2pA12 VAL 64 HG13 0.10 0.00 -0.26 -0.04 0.97 0.77 2k2pA12 VAL 64 HG23 0.29 0.06 0.06 -0.04 0.95 1.31 2k2pA12 GLY 65 H 0.05 0.51 0.26 -0.55 8.43 8.70 2k2pA12 GLY 65 HA2 0.02 0.16 0.79 -0.51 4.01 4.48 2k2pA12 GLY 65 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 2k2pA12 GLY 66 H 0.01 0.31 0.23 -0.55 8.43 8.44 2k2pA12 GLY 66 HA2 0.01 -0.06 0.41 -0.51 4.01 3.86 2k2pA12 GLY 66 HA3 0.02 0.21 0.63 -0.51 4.01 4.35 2k2pA12 VAL 67 H 0.04 0.22 -0.65 -0.55 8.24 7.31 2k2pA12 VAL 67 HA 0.03 0.10 0.79 -0.75 4.13 4.30 2k2pA12 VAL 67 HB 0.06 -0.14 -0.01 -0.04 2.12 1.98 2k2pA12 VAL 67 HG13 0.03 0.05 -0.27 -0.04 0.97 0.75 2k2pA12 VAL 67 HG23 0.09 0.01 -0.21 -0.04 0.95 0.80 2k2pA12 SER 68 H 0.03 0.06 0.13 -0.55 8.46 8.14 2k2pA12 SER 68 HA 0.03 0.20 0.69 -0.75 4.49 4.66 2k2pA12 SER 68 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2k2pA12 SER 68 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2k2pA12 ASP 69 H 0.06 0.01 0.06 -0.55 8.40 7.98 2k2pA12 ASP 69 HA 0.05 0.10 0.54 -0.75 4.63 4.58 2k2pA12 ASP 69 HB2 0.05 -0.03 0.12 -0.04 2.71 2.81 2k2pA12 ASP 69 HB3 0.02 0.08 0.12 -0.04 2.70 2.87 2k2pA12 ALA 70 H 0.07 0.40 0.30 -0.55 8.40 8.63 2k2pA12 ALA 70 HA 0.37 0.09 0.16 -0.75 4.34 4.21 2k2pA12 ALA 70 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2k2pA12 ALA 71 H 0.11 0.09 -0.12 -0.55 8.40 7.94 2k2pA12 ALA 71 HA 0.11 0.11 0.31 -0.75 4.34 4.12 2k2pA12 ALA 71 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 2k2pA12 HIS 72 H 0.18 0.08 -0.25 -0.55 8.41 7.88 2k2pA12 HIS 72 HA 0.02 0.10 0.36 -0.75 4.63 4.36 2k2pA12 HIS 72 HB2 0.03 -0.02 0.07 -0.04 3.26 3.29 2k2pA12 HIS 72 HB3 0.04 0.07 0.10 -0.04 3.20 3.37 2k2pA12 HIS 72 HD2 0.01 0.01 -0.17 -0.04 6.97 6.78 2k2pA12 HIS 72 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2k2pA12 ILE 73 H 0.18 0.37 -0.09 -0.55 8.25 8.16 2k2pA12 ILE 73 HA -0.05 0.08 0.36 -0.75 4.18 3.81 2k2pA12 ILE 73 HB 0.20 0.06 0.01 -0.04 1.89 2.12 2k2pA12 ILE 73 HG12 0.18 0.11 0.01 -0.04 1.49 1.75 2k2pA12 ILE 73 HG13 0.20 -0.02 -0.15 -0.04 1.21 1.20 2k2pA12 ILE 73 HG23 -0.24 0.00 -0.10 -0.04 0.93 0.55 2k2pA12 ILE 73 HD13 0.11 0.00 -0.06 -0.04 0.88 0.89 2k2pA12 ALA 74 H 0.04 0.44 -0.34 -0.55 8.40 8.00 2k2pA12 ALA 74 HA -0.29 0.00 0.36 -0.75 4.34 3.66 2k2pA12 ALA 74 HB3 0.16 0.04 0.06 -0.04 1.41 1.63 2k2pA12 GLU 75 H -0.06 0.39 -0.22 -0.55 8.60 8.16 2k2pA12 GLU 75 HA -0.05 0.03 0.48 -0.75 4.29 4.00 2k2pA12 GLU 75 HB2 -0.15 0.17 0.16 -0.04 2.09 2.24 2k2pA12 GLU 75 HB3 -0.08 -0.03 0.04 -0.04 1.99 1.88 2k2pA12 GLU 75 HG2 -0.01 0.29 0.12 -0.04 2.34 2.70 2k2pA12 GLU 75 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.23 2k2pA12 ILE 76 H -0.16 0.32 -0.29 -0.55 8.25 7.58 2k2pA12 ILE 76 HA -0.10 0.06 0.38 -0.75 4.18 3.77 2k2pA12 ILE 76 HB -0.13 0.13 0.14 -0.04 1.89 1.99 2k2pA12 ILE 76 HG12 -0.18 -0.01 -0.02 -0.04 1.49 1.24 2k2pA12 ILE 76 HG13 -0.29 0.21 0.08 -0.04 1.21 1.17 2k2pA12 ILE 76 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 2k2pA12 ILE 76 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.64 2k2pA12 ILE 77 H -0.16 0.49 -0.03 -0.55 8.25 8.00 2k2pA12 ILE 77 HA -0.05 0.04 0.40 -0.75 4.18 3.81 2k2pA12 ILE 77 HB -0.19 -0.03 0.07 -0.04 1.89 1.69 2k2pA12 ILE 77 HG12 0.01 0.32 -0.12 -0.04 1.49 1.66 2k2pA12 ILE 77 HG13 -0.02 -0.09 0.03 -0.04 1.21 1.09 2k2pA12 ILE 77 HG23 -0.31 0.06 0.09 -0.04 0.93 0.73 2k2pA12 ILE 77 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.61 2k2pA12 THR 78 H -0.07 0.44 -0.16 -0.55 8.28 7.94 2k2pA12 THR 78 HA -0.01 0.09 0.19 -0.75 4.39 3.90 2k2pA12 THR 78 HB -0.01 0.07 0.13 -0.04 4.32 4.46 2k2pA12 THR 78 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.14 2k2pA12 ALA 79 H -0.05 0.32 -0.42 -0.55 8.40 7.71 2k2pA12 ALA 79 HA -0.04 0.02 0.51 -0.75 4.34 4.07 2k2pA12 ALA 79 HB3 -0.04 0.06 0.13 -0.04 1.41 1.51 2k2pA12 ALA 80 H -0.02 0.25 -0.42 -0.55 8.40 7.65 2k2pA12 ALA 80 HA -0.01 0.07 0.52 -0.75 4.34 4.17 2k2pA12 ALA 80 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 2k2pA12 GLY 81 H -0.07 0.25 -0.78 -0.55 8.43 7.28 2k2pA12 GLY 81 HA2 -0.17 0.05 0.21 -0.51 4.01 3.59 2k2pA12 GLY 81 HA3 -0.33 0.08 0.50 -0.51 4.01 3.75 2k2pA12 TYR 82 H -0.03 0.34 -0.12 -0.55 8.29 7.94 2k2pA12 TYR 82 HA -0.00 0.08 0.78 -0.75 4.56 4.67 2k2pA12 TYR 82 HB2 -0.02 0.03 -0.01 -0.04 3.06 3.02 2k2pA12 TYR 82 HB3 -0.00 -0.06 -0.10 -0.04 2.98 2.78 2k2pA12 TYR 82 HD2 -0.01 -0.02 -0.14 -0.04 7.15 6.95 2k2pA12 TYR 82 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 2k2pA12 THR 83 H 0.05 0.13 0.02 -0.55 8.28 7.94 2k2pA12 THR 83 HA 0.03 0.10 0.51 -0.75 4.39 4.28 2k2pA12 THR 83 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 2k2pA12 THR 83 HG23 0.04 -0.02 0.06 -0.04 1.22 1.26 2k2pA12 PRO 84 HA 0.14 0.30 0.69 -0.51 4.44 5.05 2k2pA12 PRO 84 HB2 0.37 -0.06 0.06 -0.04 2.28 2.62 2k2pA12 PRO 84 HB3 0.18 0.03 0.03 -0.04 2.02 2.21 2k2pA12 PRO 84 HG2 0.13 -0.02 -0.00 -0.04 2.03 2.10 2k2pA12 PRO 84 HG3 -0.03 0.00 0.09 -0.04 2.03 2.05 2k2pA12 PRO 84 HD2 0.03 0.04 0.25 -0.04 3.68 3.97 2k2pA12 PRO 84 HD3 0.01 0.28 0.18 -0.04 3.65 4.08 2k2pA12 GLU 85 H 0.16 0.19 0.12 -0.55 8.60 8.52 2k2pA12 GLU 85 HA 0.06 0.24 0.67 -0.75 4.29 4.51 2k2pA12 GLU 85 HB2 0.06 0.07 -0.12 -0.04 2.09 2.05 2k2pA12 GLU 85 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 2k2pA12 GLU 85 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 2k2pA12 GLU 85 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33