============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 15 1.000 28.177 27.264 14.007 -99.200 -91.000 HIS 17 0.900 34.046 24.938 13.261 -99.200 -91.000 HIS 20 0.900 28.254 27.252 9.622 -99.200 -91.000 HIS 31 0.900 36.610 30.860 15.075 -99.200 -91.000 PHE 41 1.000 24.222 34.354 18.151 -99.200 -91.000 HIS 47 0.900 15.514 35.558 14.020 -99.200 -91.000 HIS 55 0.900 23.062 30.668 7.110 -99.200 -91.000 HIS 69 0.900 14.526 28.978 15.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1os6A1 ALA 1 HA -0.01 -0.07 0.20 -0.75 4.34 3.70 1os6A1 ALA 1 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1os6A1 ASP 2 H 0.00 0.07 0.11 -0.55 8.40 8.03 1os6A1 ASP 2 HA 0.02 0.05 0.64 -0.75 4.63 4.59 1os6A1 ASP 2 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1os6A1 ASP 2 HB3 0.02 0.12 0.05 -0.04 2.70 2.85 1os6A1 ASP 3 H 0.03 0.05 0.20 -0.55 8.40 8.13 1os6A1 ASP 3 HA 0.10 0.07 0.65 -0.75 4.63 4.70 1os6A1 ASP 3 HB2 0.04 -0.04 0.10 -0.04 2.71 2.77 1os6A1 ASP 3 HB3 0.06 0.20 0.19 -0.04 2.70 3.12 1os6A1 ILE 4 H 0.17 0.27 0.31 -0.55 8.25 8.46 1os6A1 ILE 4 HA 0.04 0.14 0.87 -0.75 4.18 4.47 1os6A1 ILE 4 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1os6A1 ILE 4 HG12 0.12 -0.01 0.10 -0.04 1.49 1.66 1os6A1 ILE 4 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.00 1os6A1 ILE 4 HG23 0.02 0.02 -0.12 -0.04 0.93 0.82 1os6A1 ILE 4 HD13 -0.12 0.01 -0.03 -0.04 0.88 0.70 1os6A1 VAL 5 H 0.03 0.22 0.15 -0.55 8.24 8.10 1os6A1 VAL 5 HA 0.06 0.27 0.85 -0.75 4.13 4.56 1os6A1 VAL 5 HB 0.03 -0.02 0.10 -0.04 2.12 2.18 1os6A1 VAL 5 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.67 1os6A1 VAL 5 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 1os6A1 LEU 6 H 0.05 0.72 0.26 -0.55 8.37 8.85 1os6A1 LEU 6 HA 0.03 0.12 0.78 -0.75 4.35 4.53 1os6A1 LEU 6 HB2 0.07 0.00 0.17 -0.04 1.64 1.85 1os6A1 LEU 6 HB3 0.09 -0.03 0.02 -0.04 1.64 1.67 1os6A1 LEU 6 HG -0.03 0.00 -0.11 -0.04 1.64 1.46 1os6A1 LEU 6 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1os6A1 LEU 6 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1os6A1 LYS 7 H 0.04 0.20 0.04 -0.55 8.42 8.15 1os6A1 LYS 7 HA 0.05 0.12 0.40 -0.75 4.32 4.14 1os6A1 LYS 7 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 1os6A1 LYS 7 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 1os6A1 LYS 7 HG2 0.03 0.06 -0.05 -0.04 1.46 1.46 1os6A1 LYS 7 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1os6A1 LYS 7 HD2 0.04 -0.01 -0.17 -0.04 1.69 1.51 1os6A1 LYS 7 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1os6A1 LYS 7 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1os6A1 LYS 7 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1os6A1 ALA 8 H 0.10 0.43 -0.29 -0.55 8.40 8.09 1os6A1 ALA 8 HA 0.08 -0.00 0.50 -0.75 4.34 4.16 1os6A1 ALA 8 HB3 0.24 0.09 -0.02 -0.04 1.41 1.68 1os6A1 LYS 9 H 0.03 0.10 0.14 -0.55 8.42 8.14 1os6A1 LYS 9 HA 0.02 0.16 0.23 -0.75 4.32 3.98 1os6A1 LYS 9 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 1os6A1 LYS 9 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1os6A1 LYS 9 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 1os6A1 LYS 9 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 1os6A1 LYS 9 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1os6A1 LYS 9 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1os6A1 LYS 9 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1os6A1 LYS 9 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1os6A1 ASN 10 H -0.03 0.02 -0.27 -0.55 8.53 7.71 1os6A1 ASN 10 HA -0.02 0.14 0.55 -0.75 4.76 4.68 1os6A1 ASN 10 HB2 -0.13 0.02 0.04 -0.04 2.88 2.77 1os6A1 ASN 10 HB3 -0.09 -0.03 0.02 -0.04 2.79 2.66 1os6A1 ASN 10 HD21 -1.55 0.01 -0.10 -0.04 7.03 5.34 1os6A1 ASN 10 HD22 -0.44 -0.01 -0.10 -0.04 7.74 7.15 1os6A1 GLY 11 H 0.08 0.29 -0.65 -0.55 8.43 7.61 1os6A1 GLY 11 HA2 0.07 -0.02 0.05 -0.51 4.01 3.61 1os6A1 GLY 11 HA3 0.12 0.07 0.44 -0.51 4.01 4.13 1os6A1 ASP 12 H 0.08 0.16 -0.02 -0.55 8.40 8.07 1os6A1 ASP 12 HA 0.08 0.07 0.40 -0.75 4.63 4.43 1os6A1 ASP 12 HB2 0.05 0.18 0.15 -0.04 2.71 3.05 1os6A1 ASP 12 HB3 0.05 -0.05 -0.08 -0.04 2.70 2.58 1os6A1 VAL 13 H 0.06 0.47 0.34 -0.55 8.24 8.56 1os6A1 VAL 13 HA -0.00 0.46 1.09 -0.75 4.13 4.92 1os6A1 VAL 13 HB 0.02 -0.17 0.24 -0.04 2.12 2.17 1os6A1 VAL 13 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 1os6A1 VAL 13 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.46 1os6A1 LYS 14 H 0.04 0.27 0.14 -0.55 8.42 8.32 1os6A1 LYS 14 HA 0.07 0.06 0.71 -0.75 4.32 4.40 1os6A1 LYS 14 HB2 0.04 0.04 0.07 -0.04 1.87 1.98 1os6A1 LYS 14 HB3 0.04 -0.04 -0.05 -0.04 1.79 1.69 1os6A1 LYS 14 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.39 1os6A1 LYS 14 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 1os6A1 LYS 14 HD2 0.02 0.06 -0.00 -0.04 1.69 1.72 1os6A1 LYS 14 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1os6A1 LYS 14 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1os6A1 LYS 14 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 1os6A1 PHE 15 H 0.16 0.59 0.31 -0.55 8.34 8.85 1os6A1 PHE 15 HA 0.06 0.25 0.92 -0.75 4.62 5.09 1os6A1 PHE 15 HB2 -0.05 0.02 0.01 -0.04 3.15 3.10 1os6A1 PHE 15 HB3 -0.03 -0.04 0.26 -0.04 3.06 3.21 1os6A1 PHE 15 HD2 -0.07 -0.02 0.02 -0.04 7.28 7.17 1os6A1 PHE 15 HE2 -0.41 0.01 -0.06 -0.04 7.38 6.88 1os6A1 PHE 15 HZ -0.26 0.02 -0.07 -0.04 7.32 6.96 1os6A1 PRO 16 HA -0.11 0.05 0.79 -0.51 4.44 4.66 1os6A1 PRO 16 HB2 -0.11 -0.12 0.07 -0.04 2.28 2.08 1os6A1 PRO 16 HB3 -0.06 0.07 0.06 -0.04 2.02 2.05 1os6A1 PRO 16 HG2 -0.11 0.01 0.12 -0.04 2.03 2.01 1os6A1 PRO 16 HG3 -0.05 0.10 0.04 -0.04 2.03 2.08 1os6A1 PRO 16 HD2 -0.03 0.15 0.17 -0.04 3.68 3.94 1os6A1 PRO 16 HD3 0.00 0.29 -0.16 -0.04 3.65 3.74 1os6A1 HIS 17 H -0.02 0.21 0.20 -0.55 8.41 8.25 1os6A1 HIS 17 HA -0.26 0.12 0.25 -0.75 4.63 4.00 1os6A1 HIS 17 HB2 0.09 0.07 0.07 -0.04 3.26 3.45 1os6A1 HIS 17 HB3 0.02 0.03 0.07 -0.04 3.20 3.27 1os6A1 HIS 17 HD2 0.36 0.03 -0.03 -0.04 6.97 7.29 1os6A1 HIS 17 HE1 0.10 0.03 -0.04 -0.04 7.75 7.79 1os6A1 LYS 18 H -0.01 0.10 -0.07 -0.55 8.42 7.90 1os6A1 LYS 18 HA -0.06 0.09 0.32 -0.75 4.32 3.91 1os6A1 LYS 18 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1os6A1 LYS 18 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.78 1os6A1 LYS 18 HG2 -0.04 0.01 -0.15 -0.04 1.46 1.24 1os6A1 LYS 18 HG3 -0.01 0.03 0.03 -0.04 1.46 1.46 1os6A1 LYS 18 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1os6A1 LYS 18 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 1os6A1 LYS 18 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1os6A1 LYS 18 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1os6A1 ALA 19 H -0.13 0.11 -0.30 -0.55 8.40 7.53 1os6A1 ALA 19 HA -0.14 0.05 0.33 -0.75 4.34 3.83 1os6A1 ALA 19 HB3 -0.22 0.04 0.04 -0.04 1.41 1.23 1os6A1 HIS 20 H -0.17 0.28 -0.27 -0.55 8.41 7.71 1os6A1 HIS 20 HA -0.07 0.07 0.59 -0.75 4.63 4.48 1os6A1 HIS 20 HB2 -0.23 0.05 0.12 -0.04 3.26 3.16 1os6A1 HIS 20 HB3 0.02 -0.00 -0.04 -0.04 3.20 3.13 1os6A1 HIS 20 HD2 0.14 0.02 -0.04 -0.04 6.97 7.05 1os6A1 HIS 20 HE1 -0.12 -0.02 0.02 -0.04 7.75 7.58 1os6A1 GLN 21 H -0.30 0.55 0.02 -0.55 8.47 8.19 1os6A1 GLN 21 HA -0.05 0.05 0.38 -0.75 4.36 3.99 1os6A1 GLN 21 HB2 -0.39 -0.01 0.08 -0.04 2.15 1.78 1os6A1 GLN 21 HB3 -0.11 0.06 0.09 -0.04 2.02 2.02 1os6A1 GLN 21 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.27 1os6A1 GLN 21 HG3 0.05 -0.00 0.02 -0.04 2.39 2.41 1os6A1 GLN 21 HE21 0.21 -0.02 -0.04 -0.04 6.97 7.08 1os6A1 GLN 21 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1os6A1 LYS 22 H -0.09 0.40 -0.29 -0.55 8.42 7.88 1os6A1 LYS 22 HA -0.03 0.04 0.43 -0.75 4.32 4.01 1os6A1 LYS 22 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1os6A1 LYS 22 HB3 -0.07 0.06 0.07 -0.04 1.79 1.80 1os6A1 LYS 22 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 1os6A1 LYS 22 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.36 1os6A1 LYS 22 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.56 1os6A1 LYS 22 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 1os6A1 LYS 22 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1os6A1 LYS 22 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.87 1os6A1 ALA 23 H -0.08 0.42 -0.13 -0.55 8.40 8.06 1os6A1 ALA 23 HA -0.03 0.12 0.65 -0.75 4.34 4.32 1os6A1 ALA 23 HB3 -0.08 -0.02 0.08 -0.04 1.41 1.35 1os6A1 VAL 24 H -0.00 0.47 -0.41 -0.55 8.24 7.75 1os6A1 VAL 24 HA 0.03 0.15 0.89 -0.75 4.13 4.45 1os6A1 VAL 24 HB 0.08 0.07 0.11 -0.04 2.12 2.34 1os6A1 VAL 24 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.93 1os6A1 VAL 24 HG23 0.11 -0.00 -0.16 -0.04 0.95 0.86 1os6A1 PRO 25 HA 0.03 0.14 0.47 -0.51 4.44 4.57 1os6A1 PRO 25 HB2 0.02 -0.06 0.03 -0.04 2.28 2.23 1os6A1 PRO 25 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 1os6A1 PRO 25 HG2 0.01 -0.05 0.00 -0.04 2.03 1.96 1os6A1 PRO 25 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1os6A1 PRO 25 HD2 0.01 0.22 -0.09 -0.04 3.68 3.78 1os6A1 PRO 25 HD3 0.00 0.27 -0.37 -0.04 3.65 3.51 1os6A1 ASP 26 H 0.03 0.15 -0.40 -0.55 8.40 7.62 1os6A1 ASP 26 HA 0.03 0.07 0.66 -0.75 4.63 4.65 1os6A1 ASP 26 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 1os6A1 ASP 26 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 1os6A1 CYS 27 H 0.06 0.41 0.03 -0.55 8.50 8.45 1os6A1 CYS 27 HA 0.09 0.19 0.21 -0.75 4.58 4.32 1os6A1 CYS 27 HB2 0.11 -0.03 0.01 -0.04 2.97 3.03 1os6A1 CYS 27 HB3 0.25 -0.05 0.08 -0.04 2.97 3.22 1os6A1 LYS 28 H 0.05 0.09 -0.31 -0.55 8.42 7.69 1os6A1 LYS 28 HA 0.06 0.24 0.45 -0.75 4.32 4.32 1os6A1 LYS 28 HB2 0.03 -0.04 -0.04 -0.04 1.87 1.77 1os6A1 LYS 28 HB3 0.03 0.06 0.03 -0.04 1.79 1.87 1os6A1 LYS 28 HG2 0.05 0.10 -0.05 -0.04 1.46 1.51 1os6A1 LYS 28 HG3 0.05 -0.09 -0.03 -0.04 1.46 1.35 1os6A1 LYS 28 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1os6A1 LYS 28 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1os6A1 LYS 28 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1os6A1 LYS 28 HE3 0.03 0.08 -0.01 -0.04 2.99 3.04 1os6A1 LYS 29 H 0.02 0.55 -0.47 -0.55 8.42 7.98 1os6A1 LYS 29 HA 0.01 0.05 0.60 -0.75 4.32 4.22 1os6A1 LYS 29 HB2 0.02 0.11 0.05 -0.04 1.87 2.00 1os6A1 LYS 29 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.73 1os6A1 LYS 29 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1os6A1 LYS 29 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1os6A1 LYS 29 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1os6A1 LYS 29 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1os6A1 LYS 29 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1os6A1 LYS 29 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1os6A1 CYS 30 H -0.06 0.37 -0.11 -0.55 8.50 8.16 1os6A1 CYS 30 HA -0.10 0.26 1.07 -0.75 4.58 5.06 1os6A1 CYS 30 HB2 -0.42 0.01 0.04 -0.04 2.97 2.57 1os6A1 CYS 30 HB3 -0.32 -0.08 0.03 -0.04 2.97 2.56 1os6A1 HIS 31 H -0.02 0.52 0.31 -0.55 8.41 8.67 1os6A1 HIS 31 HA 0.00 0.09 0.63 -0.75 4.63 4.60 1os6A1 HIS 31 HB2 0.03 0.05 -0.04 -0.04 3.26 3.27 1os6A1 HIS 31 HB3 0.02 -0.06 0.04 -0.04 3.20 3.15 1os6A1 HIS 31 HD2 0.10 0.02 0.02 -0.04 6.97 7.06 1os6A1 HIS 31 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1os6A1 GLU 32 H 0.12 0.11 0.14 -0.55 8.60 8.42 1os6A1 GLU 32 HA 0.04 0.01 0.32 -0.75 4.29 3.91 1os6A1 GLU 32 HB2 0.05 0.19 -0.09 -0.04 2.09 2.20 1os6A1 GLU 32 HB3 0.03 -0.02 0.20 -0.04 1.99 2.16 1os6A1 GLU 32 HG2 0.02 0.00 0.03 -0.04 2.34 2.36 1os6A1 GLU 32 HG3 0.05 -0.07 -0.15 -0.04 2.34 2.13 1os6A1 LYS 33 H 0.03 0.06 -0.44 -0.55 8.42 7.52 1os6A1 LYS 33 HA 0.01 0.06 0.52 -0.75 4.32 4.16 1os6A1 LYS 33 HB2 0.00 -0.07 0.01 -0.04 1.87 1.78 1os6A1 LYS 33 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1os6A1 LYS 33 HG2 0.00 -0.01 -0.58 -0.04 1.46 0.84 1os6A1 LYS 33 HG3 -0.02 0.06 -0.13 -0.04 1.46 1.33 1os6A1 LYS 33 HD2 -0.00 -0.10 -0.06 -0.04 1.69 1.49 1os6A1 LYS 33 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.51 1os6A1 LYS 33 HE2 -0.00 0.26 -0.42 -0.04 2.99 2.78 1os6A1 LYS 33 HE3 -0.02 0.20 -0.22 -0.04 2.99 2.91 1os6A1 GLY 34 H 0.01 0.07 0.08 -0.55 8.43 8.04 1os6A1 GLY 34 HA2 0.01 0.09 0.41 -0.51 4.01 4.01 1os6A1 GLY 34 HA3 0.01 0.01 0.39 -0.51 4.01 3.90 1os6A1 PRO 35 HA 0.00 0.01 0.48 -0.51 4.44 4.42 1os6A1 PRO 35 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1os6A1 PRO 35 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1os6A1 PRO 35 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1os6A1 PRO 35 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1os6A1 PRO 35 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 1os6A1 PRO 35 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 1os6A1 GLY 36 H 0.00 0.05 0.20 -0.55 8.43 8.14 1os6A1 GLY 36 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1os6A1 GLY 36 HA3 0.00 0.27 0.62 -0.51 4.01 4.40 1os6A1 LYS 37 H 0.00 0.28 -0.05 -0.55 8.42 8.09 1os6A1 LYS 37 HA 0.02 0.13 0.39 -0.75 4.32 4.11 1os6A1 LYS 37 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 1os6A1 LYS 37 HB3 -0.00 0.05 0.01 -0.04 1.79 1.81 1os6A1 LYS 37 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 1os6A1 LYS 37 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 1os6A1 LYS 37 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1os6A1 LYS 37 HD3 0.02 -0.05 -0.11 -0.04 1.68 1.50 1os6A1 LYS 37 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 1os6A1 LYS 37 HE3 0.00 0.08 -0.04 -0.04 2.99 2.99 1os6A1 ILE 38 H -0.00 -0.00 -0.11 -0.55 8.25 7.59 1os6A1 ILE 38 HA -0.02 0.17 0.56 -0.75 4.18 4.14 1os6A1 ILE 38 HB -0.01 -0.09 0.10 -0.04 1.89 1.85 1os6A1 ILE 38 HG12 -0.04 0.07 0.01 -0.04 1.49 1.49 1os6A1 ILE 38 HG13 -0.02 -0.07 0.02 -0.04 1.21 1.10 1os6A1 ILE 38 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1os6A1 ILE 38 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1os6A1 GLU 39 H 0.01 -0.04 -0.17 -0.55 8.60 7.86 1os6A1 GLU 39 HA 0.02 0.11 0.44 -0.75 4.29 4.10 1os6A1 GLU 39 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1os6A1 GLU 39 HB3 0.01 0.04 0.00 -0.04 1.99 1.99 1os6A1 GLU 39 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1os6A1 GLU 39 HG3 0.00 -0.11 0.02 -0.04 2.34 2.22 1os6A1 GLY 40 H 0.03 0.36 -0.27 -0.55 8.43 8.00 1os6A1 GLY 40 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 1os6A1 GLY 40 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1os6A1 PHE 41 H 0.15 0.27 -0.40 -0.55 8.34 7.81 1os6A1 PHE 41 HA -0.05 -0.07 0.27 -0.75 4.62 4.02 1os6A1 PHE 41 HB2 -0.07 0.14 0.12 -0.04 3.15 3.31 1os6A1 PHE 41 HB3 -0.06 0.04 0.05 -0.04 3.06 3.05 1os6A1 PHE 41 HD2 -0.07 0.01 -0.11 -0.04 7.28 7.07 1os6A1 PHE 41 HE2 -0.08 -0.00 -0.12 -0.04 7.38 7.13 1os6A1 PHE 41 HZ -0.08 0.02 -0.09 -0.04 7.32 7.13 1os6A1 GLY 42 H -1.06 0.18 0.24 -0.55 8.43 7.24 1os6A1 GLY 42 HA2 -0.15 0.11 0.36 -0.51 4.01 3.82 1os6A1 GLY 42 HA3 -0.18 0.09 0.44 -0.51 4.01 3.85 1os6A1 LYS 43 H -0.18 0.22 0.16 -0.55 8.42 8.07 1os6A1 LYS 43 HA -0.34 0.11 0.29 -0.75 4.32 3.62 1os6A1 LYS 43 HB2 -0.17 0.04 0.12 -0.04 1.87 1.82 1os6A1 LYS 43 HB3 -0.16 -0.01 0.15 -0.04 1.79 1.72 1os6A1 LYS 43 HG2 -0.37 0.01 -0.25 -0.04 1.46 0.81 1os6A1 LYS 43 HG3 -0.51 0.02 0.00 -0.04 1.46 0.93 1os6A1 LYS 43 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.57 1os6A1 LYS 43 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.54 1os6A1 LYS 43 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1os6A1 LYS 43 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1os6A1 GLU 44 H -0.17 0.13 -0.00 -0.55 8.60 8.01 1os6A1 GLU 44 HA -0.10 0.11 0.50 -0.75 4.29 4.06 1os6A1 MET 45 H -0.28 0.13 -0.26 -0.55 8.47 7.51 1os6A1 MET 45 HA -0.12 0.04 0.47 -0.75 4.52 4.15 1os6A1 MET 45 HB2 -0.70 -0.05 0.10 -0.04 2.15 1.47 1os6A1 MET 45 HB3 -0.17 0.02 -0.02 -0.04 2.03 1.82 1os6A1 MET 45 HG2 -0.16 -0.03 -0.00 -0.04 2.63 2.39 1os6A1 MET 45 HG3 -0.10 0.14 -0.12 -0.04 2.56 2.44 1os6A1 MET 45 HE3 -0.01 -0.03 -0.02 -0.04 2.10 2.00 1os6A1 ALA 46 H -0.50 0.47 -0.12 -0.55 8.40 7.71 1os6A1 ALA 46 HA -0.03 0.03 0.20 -0.75 4.34 3.80 1os6A1 ALA 46 HB3 -0.15 0.02 0.06 -0.04 1.41 1.30 1os6A1 HIS 47 H -0.07 0.58 -0.14 -0.55 8.41 8.23 1os6A1 HIS 47 HA -0.00 0.06 0.63 -0.75 4.63 4.56 1os6A1 HIS 47 HB2 -0.03 0.07 0.11 -0.04 3.26 3.38 1os6A1 HIS 47 HB3 -0.01 -0.02 0.11 -0.04 3.20 3.24 1os6A1 HIS 47 HD2 0.05 0.02 -0.24 -0.04 6.97 6.74 1os6A1 HIS 47 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1os6A1 GLY 48 H -0.01 0.15 -0.55 -0.55 8.43 7.48 1os6A1 GLY 48 HA2 0.01 0.17 0.74 -0.51 4.01 4.42 1os6A1 GLY 48 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 1os6A1 LYS 49 H -0.01 0.15 0.15 -0.55 8.42 8.15 1os6A1 LYS 49 HA -0.01 -0.03 0.11 -0.75 4.32 3.64 1os6A1 LYS 49 HB2 0.00 0.07 0.08 -0.04 1.87 1.99 1os6A1 LYS 49 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.83 1os6A1 LYS 49 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1os6A1 LYS 49 HG3 0.01 0.08 -0.30 -0.04 1.46 1.21 1os6A1 LYS 49 HD2 0.00 0.07 -0.04 -0.04 1.69 1.69 1os6A1 LYS 49 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1os6A1 LYS 49 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1os6A1 LYS 49 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1os6A1 GLY 50 H -0.01 0.39 -0.36 -0.55 8.43 7.91 1os6A1 GLY 50 HA2 0.07 0.08 0.34 -0.51 4.01 3.99 1os6A1 GLY 50 HA3 0.16 -0.11 0.07 -0.51 4.01 3.63 1os6A1 CYS 51 H 0.00 0.30 -0.12 -0.55 8.50 8.13 1os6A1 CYS 51 HA -0.10 0.21 0.70 -0.75 4.58 4.63 1os6A1 CYS 51 HB2 0.05 0.18 0.30 -0.04 2.97 3.46 1os6A1 CYS 51 HB3 -0.02 -0.00 0.06 -0.04 2.97 2.97 1os6A1 LYS 52 H -0.00 0.60 0.29 -0.55 8.42 8.76 1os6A1 LYS 52 HA -0.04 0.12 0.36 -0.75 4.32 4.01 1os6A1 LYS 52 HB2 0.04 -0.04 0.17 -0.04 1.87 2.00 1os6A1 LYS 52 HB3 0.03 0.10 0.12 -0.04 1.79 1.99 1os6A1 LYS 52 HG2 0.02 -0.04 -0.21 -0.04 1.46 1.19 1os6A1 LYS 52 HG3 0.05 0.01 0.09 -0.04 1.46 1.57 1os6A1 LYS 52 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.55 1os6A1 LYS 52 HD3 -0.05 0.09 0.10 -0.04 1.68 1.79 1os6A1 LYS 52 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1os6A1 LYS 52 HE3 -0.01 0.11 0.08 -0.04 2.99 3.13 1os6A1 GLY 53 H -0.02 0.63 -0.23 -0.55 8.43 8.27 1os6A1 GLY 53 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1os6A1 GLY 53 HA3 0.00 -0.05 -0.02 -0.51 4.01 3.43 1os6A1 CYS 54 H -0.06 0.27 -0.36 -0.55 8.50 7.80 1os6A1 CYS 54 HA 0.03 0.01 0.57 -0.75 4.58 4.43 1os6A1 CYS 54 HB2 0.00 0.10 0.05 -0.04 2.97 3.08 1os6A1 CYS 54 HB3 -0.05 0.13 0.03 -0.04 2.97 3.03 1os6A1 HIS 55 H -0.14 0.41 -0.10 -0.55 8.41 8.04 1os6A1 HIS 55 HA 0.04 0.29 0.60 -0.75 4.63 4.80 1os6A1 HIS 55 HB2 0.04 0.15 0.00 -0.04 3.26 3.42 1os6A1 HIS 55 HB3 0.03 0.01 -0.35 -0.04 3.20 2.85 1os6A1 HIS 55 HD2 0.09 0.00 -0.02 -0.04 6.97 7.00 1os6A1 HIS 55 HE1 0.13 -0.06 -0.02 -0.04 7.75 7.76 1os6A1 GLU 56 H 0.09 0.44 -0.29 -0.55 8.60 8.29 1os6A1 GLU 56 HA 0.06 0.03 0.38 -0.75 4.29 4.00 1os6A1 GLU 56 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 1os6A1 GLU 56 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 1os6A1 GLU 56 HG2 0.04 -0.07 -0.01 -0.04 2.34 2.26 1os6A1 GLU 56 HG3 0.06 0.27 0.02 -0.04 2.34 2.64 1os6A1 GLU 57 H 0.04 0.60 -0.00 -0.55 8.60 8.69 1os6A1 GLU 57 HA 0.03 -0.00 0.47 -0.75 4.29 4.03 1os6A1 GLU 57 HB2 0.03 0.09 0.24 -0.04 2.09 2.41 1os6A1 GLU 57 HB3 0.03 -0.05 0.01 -0.04 1.99 1.93 1os6A1 GLU 57 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 1os6A1 GLU 57 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 1os6A1 MET 58 H 0.06 0.75 -0.07 -0.55 8.47 8.66 1os6A1 MET 58 HA 0.03 0.03 0.52 -0.75 4.52 4.34 1os6A1 MET 58 HB2 0.08 0.15 0.07 -0.04 2.15 2.40 1os6A1 MET 58 HB3 0.04 -0.05 0.12 -0.04 2.03 2.10 1os6A1 MET 58 HG2 0.04 -0.05 0.01 -0.04 2.63 2.58 1os6A1 MET 58 HG3 0.05 0.00 0.03 -0.04 2.56 2.60 1os6A1 MET 58 HE3 0.03 -0.01 0.07 -0.04 2.10 2.15 1os6A1 LYS 59 H 0.04 0.25 -0.62 -0.55 8.42 7.53 1os6A1 LYS 59 HA 0.02 0.02 0.22 -0.75 4.32 3.83 1os6A1 LYS 59 HB2 0.01 0.14 -0.06 -0.04 1.87 1.92 1os6A1 LYS 59 HB3 0.01 -0.12 0.18 -0.04 1.79 1.81 1os6A1 LYS 59 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1os6A1 LYS 59 HG3 0.02 0.18 -0.27 -0.04 1.46 1.34 1os6A1 LYS 59 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1os6A1 LYS 59 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 1os6A1 LYS 59 HE2 0.01 -0.10 0.01 -0.04 2.99 2.87 1os6A1 LYS 59 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1os6A1 LYS 60 H 0.03 0.50 -0.13 -0.55 8.42 8.27 1os6A1 LYS 60 HA -0.04 -0.04 0.64 -0.75 4.32 4.13 1os6A1 LYS 60 HB2 -0.02 0.16 -0.42 -0.04 1.87 1.55 1os6A1 LYS 60 HB3 -0.03 0.00 -0.10 -0.04 1.79 1.63 1os6A1 LYS 60 HG2 -0.09 -0.05 -0.04 -0.04 1.46 1.24 1os6A1 LYS 60 HG3 -0.06 -0.06 0.11 -0.04 1.46 1.41 1os6A1 LYS 60 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 1os6A1 LYS 60 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.58 1os6A1 LYS 60 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.84 1os6A1 LYS 60 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1os6A1 GLY 61 H -0.12 0.05 0.08 -0.55 8.43 7.89 1os6A1 GLY 61 HA2 -0.40 0.01 0.30 -0.51 4.01 3.41 1os6A1 GLY 61 HA3 -0.87 0.23 0.66 -0.51 4.01 3.52 1os6A1 PRO 62 HA -0.03 -0.03 0.31 -0.51 4.44 4.18 1os6A1 PRO 62 HB2 0.05 -0.03 -0.16 -0.04 2.28 2.10 1os6A1 PRO 62 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1os6A1 PRO 62 HG2 0.18 0.03 0.04 -0.04 2.03 2.25 1os6A1 PRO 62 HG3 0.03 0.13 0.03 -0.04 2.03 2.17 1os6A1 PRO 62 HD2 -0.72 0.13 0.16 -0.04 3.68 3.22 1os6A1 PRO 62 HD3 -0.21 0.10 0.16 -0.04 3.65 3.66 1os6A1 THR 63 H 0.03 -0.04 0.21 -0.55 8.28 7.93 1os6A1 THR 63 HA 0.10 0.28 1.02 -0.75 4.39 5.03 1os6A1 THR 63 HB 0.04 -0.03 0.12 -0.04 4.32 4.40 1os6A1 THR 63 HG23 0.08 0.08 -0.25 -0.04 1.22 1.09 1os6A1 LYS 64 H 0.03 -0.00 0.13 -0.55 8.42 8.03 1os6A1 LYS 64 HA 0.01 0.25 0.87 -0.75 4.32 4.70 1os6A1 LYS 64 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1os6A1 LYS 64 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 1os6A1 LYS 64 HG2 0.01 -0.08 -0.09 -0.04 1.46 1.26 1os6A1 LYS 64 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 1os6A1 LYS 64 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1os6A1 LYS 64 HD3 0.01 0.12 -0.08 -0.04 1.68 1.68 1os6A1 LYS 64 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1os6A1 LYS 64 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1os6A1 CYS 65 H 0.02 0.19 0.16 -0.55 8.50 8.32 1os6A1 CYS 65 HA 0.12 0.10 0.19 -0.75 4.58 4.24 1os6A1 CYS 65 HB2 0.04 -0.01 0.14 -0.04 2.97 3.10 1os6A1 CYS 65 HB3 0.05 0.05 0.07 -0.04 2.97 3.10 1os6A1 GLY 66 H 0.05 0.06 -0.06 -0.55 8.43 7.93 1os6A1 GLY 66 HA2 0.09 0.29 0.46 -0.51 4.01 4.34 1os6A1 GLY 66 HA3 0.05 -0.01 0.33 -0.51 4.01 3.86 1os6A1 GLU 67 H 0.05 0.22 -0.48 -0.55 8.60 7.84 1os6A1 GLU 67 HA 0.02 0.15 0.72 -0.75 4.29 4.43 1os6A1 GLU 67 HB2 0.03 0.03 0.06 -0.04 2.09 2.18 1os6A1 GLU 67 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1os6A1 GLU 67 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 1os6A1 GLU 67 HG3 0.02 -0.11 -0.05 -0.04 2.34 2.16 1os6A1 CYS 68 H 0.06 0.28 -0.07 -0.55 8.50 8.22 1os6A1 CYS 68 HA 0.02 0.18 0.92 -0.75 4.58 4.94 1os6A1 CYS 68 HB2 -0.06 0.01 0.07 -0.04 2.97 2.95 1os6A1 CYS 68 HB3 -0.17 -0.04 -0.04 -0.04 2.97 2.67 1os6A1 HIS 69 H 0.14 0.48 0.16 -0.55 8.41 8.64 1os6A1 HIS 69 HA 0.06 0.31 0.42 -0.75 4.63 4.67 1os6A1 HIS 69 HB2 0.04 -0.00 0.02 -0.04 3.26 3.29 1os6A1 HIS 69 HB3 0.04 -0.01 -0.23 -0.04 3.20 2.95 1os6A1 HIS 69 HD2 0.07 0.02 0.04 -0.04 6.97 7.05 1os6A1 HIS 69 HE1 0.09 -0.12 -0.07 -0.04 7.75 7.61 1os6A1 LYS 70 H 0.10 0.65 0.00 -0.55 8.42 8.62 1os6A1 LYS 70 HA 0.07 0.12 0.81 -0.75 4.32 4.56 1os6A1 LYS 70 HB2 0.05 0.14 -0.25 -0.04 1.87 1.76 1os6A1 LYS 70 HB3 0.04 -0.01 0.06 -0.04 1.79 1.85 1os6A1 LYS 70 HG2 0.03 -0.10 -0.21 -0.04 1.46 1.14 1os6A1 LYS 70 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1os6A1 LYS 70 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1os6A1 LYS 70 HD3 0.03 0.04 -0.05 -0.04 1.68 1.65 1os6A1 LYS 70 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1os6A1 LYS 70 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1os6A1 LYS 71 H 0.05 0.19 0.03 -0.55 8.42 8.12 1os6A1 LYS 71 HA 0.05 -0.02 0.26 -0.75 4.32 3.85 1os6A1 LYS 71 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1os6A1 LYS 71 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1os6A1 LYS 71 HG2 0.03 0.00 -0.08 -0.04 1.46 1.38 1os6A1 LYS 71 HG3 0.04 0.06 -0.01 -0.04 1.46 1.51 1os6A1 LYS 71 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1os6A1 LYS 71 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1os6A1 LYS 71 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1os6A1 LYS 71 HE3 0.01 0.08 -0.04 -0.04 2.99 3.00