============================================================================= 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 5.651 0.182 1.147 -99.200 -91.000 HIS 6 0.900 7.067 7.523 -4.075 -99.200 -91.000 HIS 14 0.900 -12.553 0.647 -12.018 -99.200 -91.000 HIS 33 0.900 -3.399 9.289 1.184 -99.200 -91.000 HIS 51 0.900 7.460 -8.105 8.777 -99.200 -91.000 TYR 61 0.840 -2.679 -3.670 -7.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2pA2 ALA 22 H -0.03 0.02 0.01 -0.55 8.40 7.86 2k2pA2 ALA 22 HA -0.05 -0.12 0.16 -0.75 4.34 3.57 2k2pA2 ALA 22 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.31 2k2pA2 GLY 23 H -0.03 0.04 -0.09 -0.55 8.43 7.80 2k2pA2 GLY 23 HA2 -0.01 0.12 0.63 -0.51 4.01 4.25 2k2pA2 GLY 23 HA3 0.00 0.06 0.01 -0.51 4.01 3.57 2k2pA2 LEU 24 H 0.02 0.62 0.22 -0.55 8.37 8.68 2k2pA2 LEU 24 HA -0.11 0.10 0.61 -0.75 4.35 4.19 2k2pA2 LEU 24 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 2k2pA2 LEU 24 HB3 0.12 -0.05 0.10 -0.04 1.64 1.77 2k2pA2 LEU 24 HG -0.04 -0.11 -0.12 -0.04 1.64 1.34 2k2pA2 LEU 24 HD13 -0.73 0.00 -0.13 -0.04 0.93 0.03 2k2pA2 LEU 24 HD23 -0.08 0.00 0.06 -0.04 0.89 0.83 2k2pA2 SER 25 H -0.20 0.21 0.16 -0.55 8.46 8.08 2k2pA2 SER 25 HA -0.06 0.06 0.41 -0.75 4.49 4.14 2k2pA2 SER 25 HB2 -0.21 0.01 0.10 -0.04 3.95 3.80 2k2pA2 SER 25 HB3 -0.23 0.00 -0.13 -0.04 3.93 3.53 2k2pA2 PHE 26 H 0.11 0.53 0.10 -0.55 8.34 8.53 2k2pA2 PHE 26 HA -0.07 0.13 0.81 -0.75 4.62 4.73 2k2pA2 PHE 26 HB2 -0.03 0.03 0.25 -0.04 3.15 3.36 2k2pA2 PHE 26 HB3 -0.01 0.02 0.00 -0.04 3.06 3.03 2k2pA2 PHE 26 HD2 -0.01 0.17 0.01 -0.04 7.28 7.41 2k2pA2 PHE 26 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 2k2pA2 PHE 26 HZ 0.00 -0.07 0.01 -0.04 7.32 7.23 2k2pA2 HIS 27 H -0.01 0.20 0.06 -0.55 8.41 8.12 2k2pA2 HIS 27 HA 0.07 0.16 0.60 -0.75 4.63 4.70 2k2pA2 HIS 27 HB2 0.03 -0.02 0.21 -0.04 3.26 3.45 2k2pA2 HIS 27 HB3 0.03 0.07 0.04 -0.04 3.20 3.30 2k2pA2 HIS 27 HD2 -0.01 0.00 0.04 -0.04 6.97 6.95 2k2pA2 HIS 27 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 2k2pA2 VAL 28 H 0.12 0.57 0.34 -0.55 8.24 8.73 2k2pA2 VAL 28 HA 0.11 0.13 0.78 -0.75 4.13 4.41 2k2pA2 VAL 28 HB 0.08 0.04 0.20 -0.04 2.12 2.40 2k2pA2 VAL 28 HG13 0.14 -0.02 -0.20 -0.04 0.97 0.84 2k2pA2 VAL 28 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 2k2pA2 GLU 29 H 0.09 0.29 0.05 -0.55 8.60 8.48 2k2pA2 GLU 29 HA 0.06 0.14 0.33 -0.75 4.29 4.07 2k2pA2 GLU 29 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 2k2pA2 GLU 29 HB3 0.04 -0.00 0.08 -0.04 1.99 2.06 2k2pA2 GLU 29 HG2 0.07 0.07 -0.05 -0.04 2.34 2.39 2k2pA2 GLU 29 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 2k2pA2 ASP 30 H 0.08 0.05 -0.35 -0.55 8.40 7.63 2k2pA2 ASP 30 HA 0.05 0.13 0.61 -0.75 4.63 4.67 2k2pA2 ASP 30 HB2 0.04 0.01 0.05 -0.04 2.71 2.76 2k2pA2 ASP 30 HB3 0.08 0.00 -0.01 -0.04 2.70 2.73 2k2pA2 MET 31 H 0.10 0.24 -0.36 -0.55 8.47 7.90 2k2pA2 MET 31 HA 0.21 -0.09 0.25 -0.75 4.52 4.13 2k2pA2 MET 31 HB2 0.06 -0.09 0.07 -0.04 2.15 2.15 2k2pA2 MET 31 HB3 0.06 0.24 0.16 -0.04 2.03 2.45 2k2pA2 MET 31 HG2 0.01 0.08 -0.37 -0.04 2.63 2.31 2k2pA2 MET 31 HG3 -0.07 -0.04 -0.07 -0.04 2.56 2.34 2k2pA2 MET 31 HE3 -0.06 -0.07 -0.33 -0.04 2.10 1.60 2k2pA2 THR 32 H 0.16 0.05 0.16 -0.55 8.28 8.11 2k2pA2 THR 32 HA 0.06 0.18 0.74 -0.75 4.39 4.62 2k2pA2 THR 32 HB 0.09 -0.13 0.07 -0.04 4.32 4.31 2k2pA2 THR 32 HG23 0.09 0.05 0.03 -0.04 1.22 1.34 2k2pA2 CYS 33 H 0.05 0.10 0.10 -0.55 8.50 8.20 2k2pA2 CYS 33 HA 0.01 0.14 0.20 -0.75 4.58 4.18 2k2pA2 CYS 33 HB2 0.04 -0.02 0.12 -0.04 2.97 3.06 2k2pA2 CYS 33 HB3 0.02 -0.11 0.20 -0.04 2.97 3.04 2k2pA2 GLY 34 H 0.02 0.18 0.15 -0.55 8.43 8.24 2k2pA2 GLY 34 HA2 -0.02 0.09 0.28 -0.51 4.01 3.85 2k2pA2 GLY 34 HA3 0.00 0.10 0.35 -0.51 4.01 3.96 2k2pA2 HIS 35 H 0.11 0.05 -0.41 -0.55 8.41 7.62 2k2pA2 HIS 35 HA -0.01 0.11 0.45 -0.75 4.63 4.43 2k2pA2 HIS 35 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 2k2pA2 HIS 35 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.13 2k2pA2 HIS 35 HD2 0.00 -0.00 0.05 -0.04 6.97 6.97 2k2pA2 HIS 35 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2k2pA2 CYS 36 H 0.03 0.48 -0.27 -0.55 8.50 8.19 2k2pA2 CYS 36 HA -0.10 0.14 0.74 -0.75 4.58 4.60 2k2pA2 CYS 36 HB2 0.05 0.09 -0.06 -0.04 2.97 3.01 2k2pA2 CYS 36 HB3 0.06 0.00 0.13 -0.04 2.97 3.12 2k2pA2 ALA 37 H -0.06 0.28 -0.31 -0.55 8.40 7.76 2k2pA2 ALA 37 HA -0.12 0.13 0.44 -0.75 4.34 4.04 2k2pA2 ALA 37 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 2k2pA2 GLY 38 H -0.09 0.20 -0.19 -0.55 8.43 7.81 2k2pA2 GLY 38 HA2 -0.06 0.07 0.27 -0.51 4.01 3.78 2k2pA2 GLY 38 HA3 -0.07 0.12 0.25 -0.51 4.01 3.80 2k2pA2 VAL 39 H -0.09 0.15 -0.30 -0.55 8.24 7.45 2k2pA2 VAL 39 HA -0.04 0.10 0.46 -0.75 4.13 3.90 2k2pA2 VAL 39 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 2k2pA2 VAL 39 HG13 -0.07 0.02 -0.00 -0.04 0.97 0.87 2k2pA2 VAL 39 HG23 0.07 0.02 -0.03 -0.04 0.95 0.98 2k2pA2 ILE 40 H -0.20 0.22 -0.27 -0.55 8.25 7.45 2k2pA2 ILE 40 HA -0.20 0.12 0.40 -0.75 4.18 3.74 2k2pA2 ILE 40 HB -0.23 0.05 0.07 -0.04 1.89 1.74 2k2pA2 ILE 40 HG12 -1.36 0.00 -0.01 -0.04 1.49 0.08 2k2pA2 ILE 40 HG13 -0.57 0.14 0.10 -0.04 1.21 0.84 2k2pA2 ILE 40 HG23 -0.20 -0.00 -0.07 -0.04 0.93 0.62 2k2pA2 ILE 40 HD13 -0.47 -0.02 -0.02 -0.04 0.88 0.33 2k2pA2 LYS 41 H -0.11 0.53 -0.06 -0.55 8.42 8.22 2k2pA2 LYS 41 HA -0.06 0.00 0.46 -0.75 4.32 3.96 2k2pA2 LYS 41 HB2 -0.06 0.05 0.16 -0.04 1.87 1.98 2k2pA2 LYS 41 HB3 -0.04 -0.00 0.00 -0.04 1.79 1.71 2k2pA2 LYS 41 HG2 -0.05 0.05 -0.00 -0.04 1.46 1.42 2k2pA2 LYS 41 HG3 -0.08 0.05 0.02 -0.04 1.46 1.41 2k2pA2 LYS 41 HD2 -0.06 -0.07 -0.21 -0.04 1.69 1.30 2k2pA2 LYS 41 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 2k2pA2 LYS 41 HE2 -0.09 -0.10 0.05 -0.04 2.99 2.82 2k2pA2 LYS 41 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 2k2pA2 GLY 42 H -0.06 0.44 -0.29 -0.55 8.43 7.97 2k2pA2 GLY 42 HA2 -0.03 -0.03 0.18 -0.51 4.01 3.62 2k2pA2 GLY 42 HA3 -0.03 0.12 0.28 -0.51 4.01 3.87 2k2pA2 ALA 43 H -0.05 0.32 -0.43 -0.55 8.40 7.70 2k2pA2 ALA 43 HA -0.02 0.05 0.38 -0.75 4.34 4.00 2k2pA2 ALA 43 HB3 -0.03 0.07 0.09 -0.04 1.41 1.50 2k2pA2 ILE 44 H -0.05 0.35 -0.13 -0.55 8.25 7.88 2k2pA2 ILE 44 HA -0.04 0.03 0.28 -0.75 4.18 3.70 2k2pA2 ILE 44 HB -0.04 0.08 0.10 -0.04 1.89 1.98 2k2pA2 ILE 44 HG12 -0.11 -0.03 0.00 -0.04 1.49 1.31 2k2pA2 ILE 44 HG13 -0.08 0.10 0.07 -0.04 1.21 1.25 2k2pA2 ILE 44 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 2k2pA2 ILE 44 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.63 2k2pA2 GLU 45 H -0.03 0.53 -0.03 -0.55 8.60 8.53 2k2pA2 GLU 45 HA -0.01 0.15 0.35 -0.75 4.29 4.02 2k2pA2 GLU 45 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.12 2k2pA2 GLU 45 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.90 2k2pA2 GLU 45 HG2 -0.01 0.02 -0.24 -0.04 2.34 2.06 2k2pA2 GLU 45 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.33 2k2pA2 LYS 46 H -0.02 0.39 -0.21 -0.55 8.42 8.03 2k2pA2 LYS 46 HA -0.01 0.02 0.33 -0.75 4.32 3.90 2k2pA2 LYS 46 HB2 -0.02 0.29 0.11 -0.04 1.87 2.21 2k2pA2 LYS 46 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 2k2pA2 LYS 46 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 2k2pA2 LYS 46 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.37 2k2pA2 LYS 46 HD2 -0.02 -0.10 -0.12 -0.04 1.69 1.41 2k2pA2 LYS 46 HD3 -0.02 0.17 0.13 -0.04 1.68 1.91 2k2pA2 LYS 46 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2k2pA2 LYS 46 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2k2pA2 THR 47 H -0.02 0.19 -0.43 -0.55 8.28 7.48 2k2pA2 THR 47 HA -0.02 0.05 0.59 -0.75 4.39 4.26 2k2pA2 THR 47 HB -0.02 0.05 0.12 -0.04 4.32 4.42 2k2pA2 THR 47 HG23 -0.02 -0.04 -0.04 -0.04 1.22 1.07 2k2pA2 VAL 48 H -0.01 0.52 -0.13 -0.55 8.24 8.06 2k2pA2 VAL 48 HA -0.01 0.17 0.82 -0.75 4.13 4.36 2k2pA2 VAL 48 HB -0.00 0.03 0.14 -0.04 2.12 2.25 2k2pA2 VAL 48 HG13 0.01 -0.06 -0.15 -0.04 0.97 0.72 2k2pA2 VAL 48 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 2k2pA2 PRO 49 HA -0.00 0.10 0.64 -0.51 4.44 4.67 2k2pA2 PRO 49 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.23 2k2pA2 PRO 49 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2k2pA2 PRO 49 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.08 2k2pA2 PRO 49 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 2k2pA2 PRO 49 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 2k2pA2 PRO 49 HD3 -0.01 0.25 -0.22 -0.04 3.65 3.64 2k2pA2 GLY 50 H 0.00 0.20 0.12 -0.55 8.43 8.21 2k2pA2 GLY 50 HA2 0.00 -0.03 0.30 -0.51 4.01 3.78 2k2pA2 GLY 50 HA3 0.01 0.18 0.69 -0.51 4.01 4.37 2k2pA2 ALA 51 H 0.01 0.40 -0.20 -0.55 8.40 8.06 2k2pA2 ALA 51 HA 0.02 0.19 0.59 -0.75 4.34 4.39 2k2pA2 ALA 51 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 2k2pA2 ALA 52 H 0.02 0.65 0.33 -0.55 8.40 8.85 2k2pA2 ALA 52 HA 0.02 0.08 0.50 -0.75 4.34 4.18 2k2pA2 ALA 52 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 2k2pA2 VAL 53 H 0.02 0.22 0.23 -0.55 8.24 8.15 2k2pA2 VAL 53 HA 0.04 0.09 0.31 -0.75 4.13 3.82 2k2pA2 VAL 53 HB -0.02 -0.04 -0.01 -0.04 2.12 2.01 2k2pA2 VAL 53 HG13 -0.01 0.08 -0.05 -0.04 0.97 0.95 2k2pA2 VAL 53 HG23 -0.01 0.02 0.17 -0.04 0.95 1.08 2k2pA2 HIS 54 H 0.11 0.53 0.24 -0.55 8.41 8.75 2k2pA2 HIS 54 HA -0.01 0.14 0.88 -0.75 4.63 4.89 2k2pA2 HIS 54 HB2 0.00 0.03 0.02 -0.04 3.26 3.27 2k2pA2 HIS 54 HB3 0.00 -0.05 0.29 -0.04 3.20 3.39 2k2pA2 HIS 54 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 2k2pA2 HIS 54 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2k2pA2 ALA 55 H -0.16 0.23 0.04 -0.55 8.40 7.96 2k2pA2 ALA 55 HA -0.07 0.12 0.61 -0.75 4.34 4.25 2k2pA2 ALA 55 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 2k2pA2 ASP 56 H -0.04 0.49 0.07 -0.55 8.40 8.37 2k2pA2 ASP 56 HA -0.11 0.20 0.84 -0.75 4.63 4.81 2k2pA2 ASP 56 HB2 0.13 0.18 0.05 -0.04 2.71 3.03 2k2pA2 ASP 56 HB3 0.07 -0.20 0.21 -0.04 2.70 2.73 2k2pA2 PRO 57 HA -0.00 0.19 0.27 -0.51 4.44 4.38 2k2pA2 PRO 57 HB2 0.00 0.07 0.06 -0.04 2.28 2.37 2k2pA2 PRO 57 HB3 0.00 -0.14 0.11 -0.04 2.02 1.95 2k2pA2 PRO 57 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 2k2pA2 PRO 57 HG3 -0.03 0.03 -0.05 -0.04 2.03 1.94 2k2pA2 PRO 57 HD2 -0.03 0.08 0.22 -0.04 3.68 3.90 2k2pA2 PRO 57 HD3 -0.08 0.44 0.02 -0.04 3.65 3.99 2k2pA2 ALA 58 H 0.02 0.08 -0.20 -0.55 8.40 7.75 2k2pA2 ALA 58 HA 0.02 0.13 0.25 -0.75 4.34 3.98 2k2pA2 ALA 58 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2k2pA2 SER 59 H 0.05 -0.03 -0.17 -0.55 8.46 7.76 2k2pA2 SER 59 HA 0.06 0.19 0.58 -0.75 4.49 4.56 2k2pA2 SER 59 HB2 0.07 -0.03 -0.00 -0.04 3.95 3.95 2k2pA2 SER 59 HB3 0.10 -0.04 -0.01 -0.04 3.93 3.94 2k2pA2 ARG 60 H 0.05 0.03 -0.46 -0.55 8.46 7.53 2k2pA2 ARG 60 HA 0.04 0.06 0.21 -0.75 4.34 3.89 2k2pA2 ARG 60 HB2 0.08 0.02 -0.06 -0.04 1.90 1.90 2k2pA2 ARG 60 HB3 0.07 0.26 0.21 -0.04 1.80 2.29 2k2pA2 ARG 60 HG2 0.05 0.07 -0.06 -0.04 1.67 1.69 2k2pA2 ARG 60 HG3 0.04 0.07 -0.07 -0.04 1.67 1.67 2k2pA2 ARG 60 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.08 2k2pA2 ARG 60 HD3 0.04 -0.07 -0.60 -0.04 3.22 2.55 2k2pA2 THR 61 H 0.05 0.21 0.01 -0.55 8.28 8.00 2k2pA2 THR 61 HA 0.05 0.38 0.82 -0.75 4.39 4.88 2k2pA2 THR 61 HB 0.07 -0.10 -0.03 -0.04 4.32 4.23 2k2pA2 THR 61 HG23 -0.17 -0.02 -0.41 -0.04 1.22 0.58 2k2pA2 VAL 62 H 0.08 0.61 0.29 -0.55 8.24 8.67 2k2pA2 VAL 62 HA 0.04 0.34 0.87 -0.75 4.13 4.63 2k2pA2 VAL 62 HB 0.04 0.00 0.18 -0.04 2.12 2.30 2k2pA2 VAL 62 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 2k2pA2 VAL 62 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 2k2pA2 VAL 63 H 0.13 0.62 0.23 -0.55 8.24 8.67 2k2pA2 VAL 63 HA 0.08 0.27 0.62 -0.75 4.13 4.36 2k2pA2 VAL 63 HB 0.06 -0.01 0.11 -0.04 2.12 2.23 2k2pA2 VAL 63 HG13 -0.03 -0.01 -0.36 -0.04 0.97 0.54 2k2pA2 VAL 63 HG23 0.04 0.04 -0.16 -0.04 0.95 0.82 2k2pA2 VAL 64 H 0.13 0.61 0.13 -0.55 8.24 8.56 2k2pA2 VAL 64 HA 0.06 0.33 0.68 -0.75 4.13 4.45 2k2pA2 VAL 64 HB 0.07 -0.02 -0.08 -0.04 2.12 2.05 2k2pA2 VAL 64 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 2k2pA2 VAL 64 HG23 0.22 0.06 0.09 -0.04 0.95 1.28 2k2pA2 GLY 65 H 0.03 0.62 0.30 -0.55 8.43 8.83 2k2pA2 GLY 65 HA2 0.01 0.04 0.70 -0.51 4.01 4.25 2k2pA2 GLY 65 HA3 0.01 0.09 0.39 -0.51 4.01 3.98 2k2pA2 GLY 66 H 0.01 0.16 0.13 -0.55 8.43 8.19 2k2pA2 GLY 66 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2k2pA2 GLY 66 HA3 0.01 0.27 0.57 -0.51 4.01 4.35 2k2pA2 VAL 67 H 0.03 0.18 -0.70 -0.55 8.24 7.19 2k2pA2 VAL 67 HA 0.03 0.14 0.80 -0.75 4.13 4.35 2k2pA2 VAL 67 HB 0.06 -0.12 -0.01 -0.04 2.12 2.01 2k2pA2 VAL 67 HG13 0.03 0.05 -0.25 -0.04 0.97 0.75 2k2pA2 VAL 67 HG23 0.06 0.02 -0.17 -0.04 0.95 0.82 2k2pA2 SER 68 H 0.04 0.13 0.15 -0.55 8.46 8.23 2k2pA2 SER 68 HA 0.02 0.21 0.78 -0.75 4.49 4.75 2k2pA2 SER 68 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2k2pA2 SER 68 HB3 -0.00 0.01 0.12 -0.04 3.93 4.03 2k2pA2 ASP 69 H 0.06 0.05 0.03 -0.55 8.40 8.00 2k2pA2 ASP 69 HA 0.02 0.11 0.57 -0.75 4.63 4.57 2k2pA2 ASP 69 HB2 0.08 -0.03 0.11 -0.04 2.71 2.84 2k2pA2 ASP 69 HB3 0.08 0.08 0.11 -0.04 2.70 2.93 2k2pA2 ALA 70 H 0.03 0.40 0.29 -0.55 8.40 8.58 2k2pA2 ALA 70 HA 0.34 0.09 0.15 -0.75 4.34 4.16 2k2pA2 ALA 70 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2k2pA2 ALA 71 H -0.01 0.09 -0.11 -0.55 8.40 7.82 2k2pA2 ALA 71 HA 0.05 0.11 0.30 -0.75 4.34 4.04 2k2pA2 ALA 71 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 2k2pA2 HIS 72 H -0.08 0.08 -0.22 -0.55 8.41 7.65 2k2pA2 HIS 72 HA 0.01 0.10 0.41 -0.75 4.63 4.40 2k2pA2 HIS 72 HB2 0.02 0.06 0.10 -0.04 3.26 3.41 2k2pA2 HIS 72 HB3 0.01 0.07 -0.01 -0.04 3.20 3.22 2k2pA2 HIS 72 HD2 0.01 0.03 -0.03 -0.04 6.97 6.93 2k2pA2 HIS 72 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2k2pA2 ILE 73 H 0.13 0.36 -0.13 -0.55 8.25 8.06 2k2pA2 ILE 73 HA -0.03 0.06 0.36 -0.75 4.18 3.82 2k2pA2 ILE 73 HB 0.10 0.09 0.04 -0.04 1.89 2.08 2k2pA2 ILE 73 HG12 0.12 0.14 0.01 -0.04 1.49 1.71 2k2pA2 ILE 73 HG13 0.16 -0.03 -0.14 -0.04 1.21 1.16 2k2pA2 ILE 73 HG23 -0.31 0.00 -0.09 -0.04 0.93 0.49 2k2pA2 ILE 73 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 2k2pA2 ALA 74 H 0.01 0.43 -0.31 -0.55 8.40 7.99 2k2pA2 ALA 74 HA -0.26 0.01 0.35 -0.75 4.34 3.70 2k2pA2 ALA 74 HB3 0.11 0.04 0.07 -0.04 1.41 1.59 2k2pA2 GLU 75 H 0.01 0.37 -0.23 -0.55 8.60 8.21 2k2pA2 GLU 75 HA 0.01 0.02 0.42 -0.75 4.29 3.99 2k2pA2 GLU 75 HB2 0.04 0.19 0.15 -0.04 2.09 2.43 2k2pA2 GLU 75 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 2k2pA2 GLU 75 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 2k2pA2 GLU 75 HG3 0.05 0.30 0.13 -0.04 2.34 2.78 2k2pA2 ILE 76 H -0.03 0.34 -0.27 -0.55 8.25 7.75 2k2pA2 ILE 76 HA -0.02 0.06 0.33 -0.75 4.18 3.81 2k2pA2 ILE 76 HB -0.06 0.09 0.13 -0.04 1.89 2.01 2k2pA2 ILE 76 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.40 2k2pA2 ILE 76 HG13 -0.00 0.29 0.09 -0.04 1.21 1.54 2k2pA2 ILE 76 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 2k2pA2 ILE 76 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.73 2k2pA2 ILE 77 H -0.10 0.51 -0.01 -0.55 8.25 8.09 2k2pA2 ILE 77 HA -0.03 0.02 0.38 -0.75 4.18 3.80 2k2pA2 ILE 77 HB -0.17 -0.03 0.10 -0.04 1.89 1.75 2k2pA2 ILE 77 HG12 0.02 0.28 -0.07 -0.04 1.49 1.68 2k2pA2 ILE 77 HG13 -0.06 -0.07 0.08 -0.04 1.21 1.11 2k2pA2 ILE 77 HG23 -0.24 0.06 0.10 -0.04 0.93 0.81 2k2pA2 ILE 77 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.66 2k2pA2 THR 78 H -0.03 0.37 -0.22 -0.55 8.28 7.85 2k2pA2 THR 78 HA 0.03 0.09 0.09 -0.75 4.39 3.85 2k2pA2 THR 78 HB 0.00 0.03 0.11 -0.04 4.32 4.42 2k2pA2 THR 78 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 2k2pA2 ALA 79 H -0.00 0.31 -0.42 -0.55 8.40 7.74 2k2pA2 ALA 79 HA 0.00 0.02 0.51 -0.75 4.34 4.12 2k2pA2 ALA 79 HB3 -0.00 0.07 0.13 -0.04 1.41 1.57 2k2pA2 ALA 80 H 0.03 0.30 -0.33 -0.55 8.40 7.85 2k2pA2 ALA 80 HA 0.04 0.08 0.57 -0.75 4.34 4.28 2k2pA2 ALA 80 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 2k2pA2 GLY 81 H 0.02 0.25 -0.82 -0.55 8.43 7.34 2k2pA2 GLY 81 HA2 -0.05 0.07 0.23 -0.51 4.01 3.74 2k2pA2 GLY 81 HA3 -0.12 0.08 0.52 -0.51 4.01 3.98 2k2pA2 TYR 82 H 0.17 0.30 -0.27 -0.55 8.29 7.94 2k2pA2 TYR 82 HA -0.00 0.09 0.67 -0.75 4.56 4.56 2k2pA2 TYR 82 HB2 -0.03 0.07 0.05 -0.04 3.06 3.12 2k2pA2 TYR 82 HB3 -0.01 -0.05 -0.11 -0.04 2.98 2.77 2k2pA2 TYR 82 HD2 -0.01 0.02 -0.18 -0.04 7.15 6.94 2k2pA2 TYR 82 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2k2pA2 THR 83 H 0.02 0.23 0.07 -0.55 8.28 8.06 2k2pA2 THR 83 HA 0.04 0.11 0.52 -0.75 4.39 4.30 2k2pA2 THR 83 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 2k2pA2 THR 83 HG23 0.00 0.03 -0.02 -0.04 1.22 1.20 2k2pA2 PRO 84 HA 0.11 0.06 0.38 -0.51 4.44 4.49 2k2pA2 PRO 84 HB2 0.31 -0.03 -0.02 -0.04 2.28 2.51 2k2pA2 PRO 84 HB3 0.06 0.03 -0.00 -0.04 2.02 2.07 2k2pA2 PRO 84 HG2 0.11 -0.01 -0.03 -0.04 2.03 2.06 2k2pA2 PRO 84 HG3 -0.09 0.02 0.07 -0.04 2.03 1.99 2k2pA2 PRO 84 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 2k2pA2 PRO 84 HD3 0.01 0.37 0.23 -0.04 3.65 4.22 2k2pA2 GLU 85 H 0.07 0.03 -0.49 -0.55 8.60 7.66 2k2pA2 GLU 85 HA 0.08 0.12 0.32 -0.75 4.29 4.05 2k2pA2 GLU 85 HB2 0.05 -0.01 0.01 -0.04 2.09 2.10 2k2pA2 GLU 85 HB3 0.04 0.02 -0.01 -0.04 1.99 2.00 2k2pA2 GLU 85 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 2k2pA2 GLU 85 HG3 0.04 0.00 0.02 -0.04 2.34 2.36