============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 45 0.900 11.938 53.498 11.758 -99.200 -91.000 PHE 46 1.000 8.219 49.265 3.977 -99.200 -91.000 HIS 50 0.900 8.281 46.024 7.310 -99.200 -91.000 HIS 52 0.900 14.337 38.916 5.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lczC1 MET 1 HA -0.00 -0.09 0.18 -0.75 4.52 3.85 3lczC1 MET 1 HB2 0.00 0.02 -0.00 -0.04 2.15 2.13 3lczC1 MET 1 HB3 0.00 -0.05 -0.07 -0.04 2.03 1.87 3lczC1 MET 1 HG2 0.00 -0.09 -0.54 -0.04 2.63 1.97 3lczC1 MET 1 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 3lczC1 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 3lczC1 VAL 2 H -0.00 0.10 0.05 -0.55 8.24 7.84 3lczC1 VAL 2 HA -0.00 0.09 0.37 -0.75 4.13 3.83 3lczC1 VAL 2 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 3lczC1 VAL 2 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 3lczC1 VAL 2 HG23 -0.01 0.01 0.05 -0.04 0.95 0.97 3lczC1 ILE 3 H -0.00 0.10 -0.12 -0.55 8.25 7.68 3lczC1 ILE 3 HA -0.00 0.20 1.05 -0.75 4.18 4.68 3lczC1 ILE 3 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 3lczC1 ILE 3 HG12 -0.01 0.09 -0.15 -0.04 1.49 1.38 3lczC1 ILE 3 HG13 -0.01 -0.13 -0.27 -0.04 1.21 0.77 3lczC1 ILE 3 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 3lczC1 ILE 3 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 3lczC1 ALA 4 H 0.00 0.20 -0.03 -0.55 8.40 8.03 3lczC1 ALA 4 HA 0.00 0.20 0.64 -0.75 4.34 4.43 3lczC1 ALA 4 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3lczC1 THR 5 H 0.00 0.22 0.16 -0.55 8.28 8.11 3lczC1 THR 5 HA 0.01 0.12 0.37 -0.75 4.39 4.14 3lczC1 THR 5 HB 0.00 -0.02 0.16 -0.04 4.32 4.43 3lczC1 THR 5 HG23 0.01 0.03 -0.12 -0.04 1.22 1.09 3lczC1 ASP 6 H 0.00 0.09 -0.15 -0.55 8.40 7.79 3lczC1 ASP 6 HA 0.00 0.38 0.55 -0.75 4.63 4.81 3lczC1 ASP 6 HB2 0.00 0.05 0.17 -0.04 2.71 2.89 3lczC1 ASP 6 HB3 0.00 0.00 0.10 -0.04 2.70 2.76 3lczC1 ASP 7 H 0.00 0.27 -0.60 -0.55 8.40 7.52 3lczC1 ASP 7 HA 0.00 0.13 0.60 -0.75 4.63 4.60 3lczC1 ASP 7 HB2 0.00 0.21 -0.02 -0.04 2.71 2.86 3lczC1 ASP 7 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 3lczC1 LEU 8 H 0.01 0.33 -0.26 -0.55 8.37 7.90 3lczC1 LEU 8 HA 0.01 -0.04 0.84 -0.75 4.35 4.41 3lczC1 LEU 8 HB2 0.01 0.16 0.13 -0.04 1.64 1.90 3lczC1 LEU 8 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 3lczC1 LEU 8 HG 0.01 0.06 -0.24 -0.04 1.64 1.42 3lczC1 LEU 8 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 3lczC1 LEU 8 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 3lczC1 GLU 9 H 0.01 0.42 0.10 -0.55 8.60 8.58 3lczC1 GLU 9 HA 0.01 0.09 0.84 -0.75 4.29 4.48 3lczC1 GLU 9 HB2 0.01 0.05 -0.19 -0.04 2.09 1.92 3lczC1 GLU 9 HB3 0.01 -0.02 -0.32 -0.04 1.99 1.62 3lczC1 GLU 9 HG2 0.01 0.17 0.07 -0.04 2.34 2.55 3lczC1 GLU 9 HG3 0.01 -0.05 -0.16 -0.04 2.34 2.10 3lczC1 THR 10 H 0.01 0.50 0.14 -0.55 8.28 8.38 3lczC1 THR 10 HA 0.00 0.17 1.07 -0.75 4.39 4.88 3lczC1 THR 10 HB 0.00 0.05 0.05 -0.04 4.32 4.38 3lczC1 THR 10 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 3lczC1 THR 11 H 0.00 0.13 0.12 -0.55 8.28 7.99 3lczC1 THR 11 HA 0.00 0.07 0.50 -0.75 4.39 4.20 3lczC1 THR 11 HB 0.00 0.03 0.04 -0.04 4.32 4.35 3lczC1 THR 11 HG23 0.00 0.02 0.08 -0.04 1.22 1.29 3lczC1 CYS 12 H 0.00 0.32 0.12 -0.55 8.50 8.39 3lczC1 CYS 12 HA 0.00 0.20 0.45 -0.75 4.58 4.48 3lczC1 CYS 12 HB2 0.00 0.03 -0.28 -0.04 2.97 2.68 3lczC1 CYS 12 HB3 0.00 -0.18 0.03 -0.04 2.97 2.77 3lczC1 PRO 13 HA 0.00 0.18 0.47 -0.51 4.44 4.58 3lczC1 PRO 13 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 3lczC1 PRO 13 HB3 0.00 0.08 0.08 -0.04 2.02 2.13 3lczC1 PRO 13 HG2 0.00 -0.01 0.07 -0.04 2.03 2.06 3lczC1 PRO 13 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3lczC1 PRO 13 HD2 0.00 -0.02 0.18 -0.04 3.68 3.81 3lczC1 PRO 13 HD3 0.00 0.29 0.22 -0.04 3.65 4.13 3lczC1 ASN 14 H 0.00 0.05 -0.09 -0.55 8.53 7.95 3lczC1 ASN 14 HA 0.00 0.20 0.44 -0.75 4.76 4.65 3lczC1 ASN 14 HB2 0.00 0.02 0.07 -0.04 2.88 2.94 3lczC1 ASN 14 HB3 0.00 -0.14 0.01 -0.04 2.79 2.62 3lczC1 ASN 14 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 3lczC1 ASN 14 HD22 0.00 0.00 0.03 -0.04 7.74 7.74 3lczC1 CYS 15 H 0.00 0.01 -0.62 -0.55 8.50 7.35 3lczC1 CYS 15 HA 0.00 0.30 0.83 -0.75 4.58 4.96 3lczC1 CYS 15 HB2 0.00 -0.06 -0.04 -0.04 2.97 2.83 3lczC1 CYS 15 HB3 0.00 0.18 -0.12 -0.04 2.97 3.00 3lczC1 ASN 16 H 0.00 -0.04 0.12 -0.55 8.53 8.07 3lczC1 ASN 16 HA 0.00 0.12 0.37 -0.75 4.76 4.50 3lczC1 ASN 16 HB2 0.00 0.58 0.82 -0.04 2.88 4.24 3lczC1 ASN 16 HB3 0.00 -0.06 0.34 -0.04 2.79 3.02 3lczC1 ASN 16 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 3lczC1 ASN 16 HD22 0.00 0.07 -0.02 -0.04 7.74 7.75 3lczC1 GLY 17 H 0.00 -0.05 0.16 -0.55 8.43 8.00 3lczC1 GLY 17 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 3lczC1 GLY 17 HA3 0.00 0.29 0.84 -0.51 4.01 4.63 3lczC1 SER 18 H 0.00 0.26 -0.25 -0.55 8.46 7.92 3lczC1 SER 18 HA 0.00 0.13 0.32 -0.75 4.49 4.18 3lczC1 SER 18 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 3lczC1 SER 18 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 3lczC1 GLY 19 H 0.00 -0.19 -0.80 -0.55 8.43 6.91 3lczC1 GLY 19 HA2 0.00 -0.26 0.14 -0.51 4.01 3.39 3lczC1 GLY 19 HA3 0.00 0.37 0.14 -0.51 4.01 4.01 3lczC1 ARG 20 H 0.00 0.04 -0.43 -0.55 8.46 7.52 3lczC1 ARG 20 HA 0.00 -0.04 0.81 -0.75 4.34 4.36 3lczC1 ARG 20 HB2 0.00 -0.06 -0.11 -0.04 1.90 1.69 3lczC1 ARG 20 HB3 0.00 -0.03 0.09 -0.04 1.80 1.81 3lczC1 ARG 20 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 3lczC1 ARG 20 HG3 0.00 0.43 -0.31 -0.04 1.67 1.75 3lczC1 ARG 20 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 3lczC1 ARG 20 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 3lczC1 GLU 21 H 0.00 0.53 -0.08 -0.55 8.60 8.50 3lczC1 GLU 21 HA 0.00 0.11 0.41 -0.75 4.29 4.06 3lczC1 GLU 21 HB2 0.00 -0.05 -0.19 -0.04 2.09 1.82 3lczC1 GLU 21 HB3 0.00 0.08 -0.25 -0.04 1.99 1.78 3lczC1 GLU 21 HG2 0.00 0.09 0.14 -0.04 2.34 2.53 3lczC1 GLU 21 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 3lczC1 GLU 22 H 0.00 0.05 -0.03 -0.55 8.60 8.07 3lczC1 GLU 22 HA 0.00 -0.00 0.36 -0.75 4.29 3.90 3lczC1 GLU 22 HB2 0.00 0.04 -0.03 -0.04 2.09 2.05 3lczC1 GLU 22 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 3lczC1 GLU 22 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 3lczC1 GLU 22 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 3lczC1 PRO 23 HA 0.00 0.00 0.35 -0.51 4.44 4.29 3lczC1 PRO 23 HB2 0.00 0.04 0.05 -0.04 2.28 2.32 3lczC1 PRO 23 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3lczC1 PRO 23 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 3lczC1 PRO 23 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 3lczC1 PRO 23 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 3lczC1 PRO 23 HD3 0.00 0.17 0.46 -0.04 3.65 4.24 3lczC1 GLU 24 H 0.00 0.23 -0.29 -0.55 8.60 7.99 3lczC1 GLU 24 HA 0.00 0.18 0.67 -0.75 4.29 4.39 3lczC1 GLU 24 HB2 0.00 0.05 -0.03 -0.04 2.09 2.07 3lczC1 GLU 24 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 3lczC1 GLU 24 HG2 0.00 0.02 -0.05 -0.04 2.34 2.26 3lczC1 GLU 24 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 3lczC1 PRO 25 HA 0.00 0.11 0.61 -0.51 4.44 4.65 3lczC1 PRO 25 HB2 0.00 0.08 -0.18 -0.04 2.28 2.15 3lczC1 PRO 25 HB3 0.00 0.07 0.03 -0.04 2.02 2.09 3lczC1 PRO 25 HG2 0.00 0.03 -0.06 -0.04 2.03 1.95 3lczC1 PRO 25 HG3 0.00 0.06 0.01 -0.04 2.03 2.06 3lczC1 PRO 25 HD2 0.00 0.08 0.13 -0.04 3.68 3.85 3lczC1 PRO 25 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 3lczC1 CYS 26 H 0.00 0.35 -0.05 -0.55 8.50 8.25 3lczC1 CYS 26 HA 0.00 0.20 0.10 -0.75 4.58 4.13 3lczC1 CYS 26 HB2 0.00 0.12 -0.47 -0.04 2.97 2.57 3lczC1 CYS 26 HB3 0.00 -0.22 -0.24 -0.04 2.97 2.48 3lczC1 PRO 27 HA 0.00 0.16 0.40 -0.51 4.44 4.50 3lczC1 PRO 27 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3lczC1 PRO 27 HB3 0.00 0.10 0.08 -0.04 2.02 2.16 3lczC1 PRO 27 HG2 0.00 -0.15 0.13 -0.04 2.03 1.96 3lczC1 PRO 27 HG3 0.00 0.13 0.07 -0.04 2.03 2.20 3lczC1 PRO 27 HD2 0.00 0.06 0.11 -0.04 3.68 3.81 3lczC1 PRO 27 HD3 0.00 0.32 0.14 -0.04 3.65 4.07 3lczC1 LYS 28 H 0.00 0.14 -0.03 -0.55 8.42 7.99 3lczC1 LYS 28 HA 0.00 0.15 0.33 -0.75 4.32 4.05 3lczC1 LYS 28 HB2 0.00 -0.13 0.01 -0.04 1.87 1.71 3lczC1 LYS 28 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 3lczC1 LYS 28 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 3lczC1 LYS 28 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3lczC1 LYS 28 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 3lczC1 LYS 28 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 3lczC1 LYS 28 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 3lczC1 LYS 28 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3lczC1 CYS 29 H 0.00 0.00 -0.39 -0.55 8.50 7.57 3lczC1 CYS 29 HA 0.01 0.35 0.84 -0.75 4.58 5.02 3lczC1 CYS 29 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 3lczC1 CYS 29 HB3 0.00 0.01 -0.24 -0.04 2.97 2.71 3lczC1 LEU 30 H 0.00 0.34 -0.39 -0.55 8.37 7.78 3lczC1 LEU 30 HA 0.00 0.21 0.30 -0.75 4.35 4.11 3lczC1 LEU 30 HB2 0.01 0.04 -0.08 -0.04 1.64 1.57 3lczC1 LEU 30 HB3 0.00 0.01 0.20 -0.04 1.64 1.81 3lczC1 LEU 30 HG 0.00 0.07 0.03 -0.04 1.64 1.71 3lczC1 LEU 30 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 3lczC1 LEU 30 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3lczC1 GLY 31 H 0.00 -0.14 -0.50 -0.55 8.43 7.25 3lczC1 GLY 31 HA2 0.00 0.41 0.48 -0.51 4.01 4.39 3lczC1 GLY 31 HA3 0.00 0.17 0.69 -0.51 4.01 4.37 3lczC1 LYS 32 H 0.00 0.59 -0.16 -0.55 8.42 8.30 3lczC1 LYS 32 HA 0.00 0.16 0.57 -0.75 4.32 4.30 3lczC1 LYS 32 HB2 0.01 0.12 0.14 -0.04 1.87 2.10 3lczC1 LYS 32 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 3lczC1 LYS 32 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 3lczC1 LYS 32 HG3 0.01 0.09 -0.04 -0.04 1.46 1.47 3lczC1 LYS 32 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 3lczC1 LYS 32 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3lczC1 LYS 32 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3lczC1 LYS 32 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 3lczC1 GLY 33 H 0.00 -0.02 -0.21 -0.55 8.43 7.66 3lczC1 GLY 33 HA2 0.00 -0.21 0.28 -0.51 4.01 3.57 3lczC1 GLY 33 HA3 0.00 0.22 0.30 -0.51 4.01 4.02 3lczC1 VAL 34 H 0.01 0.27 -0.42 -0.55 8.24 7.55 3lczC1 VAL 34 HA 0.00 -0.03 0.64 -0.75 4.13 3.99 3lczC1 VAL 34 HB 0.01 0.02 -0.22 -0.04 2.12 1.88 3lczC1 VAL 34 HG13 0.00 0.03 -0.22 -0.04 0.97 0.75 3lczC1 VAL 34 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 3lczC1 ILE 35 H 0.01 0.65 0.06 -0.55 8.25 8.41 3lczC1 ILE 35 HA 0.01 0.25 1.06 -0.75 4.18 4.74 3lczC1 ILE 35 HB 0.01 0.02 0.13 -0.04 1.89 2.00 3lczC1 ILE 35 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 3lczC1 ILE 35 HG13 0.01 -0.06 -0.15 -0.04 1.21 0.96 3lczC1 ILE 35 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 3lczC1 ILE 35 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3lczC1 LEU 36 H 0.01 0.14 0.15 -0.55 8.37 8.12 3lczC1 LEU 36 HA 0.01 0.20 0.63 -0.75 4.35 4.44 3lczC1 LEU 36 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 3lczC1 LEU 36 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 3lczC1 LEU 36 HG 0.02 -0.01 0.05 -0.04 1.64 1.65 3lczC1 LEU 36 HD13 0.03 0.01 -0.05 -0.04 0.93 0.89 3lczC1 LEU 36 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 3lczC1 THR 37 H 0.01 0.47 0.20 -0.55 8.28 8.42 3lczC1 THR 37 HA 0.00 0.24 0.73 -0.75 4.39 4.60 3lczC1 THR 37 HB 0.00 -0.07 0.13 -0.04 4.32 4.34 3lczC1 THR 37 HG23 0.00 0.04 -0.34 -0.04 1.22 0.89 3lczC1 ALA 38 H 0.00 0.21 0.15 -0.55 8.40 8.22 3lczC1 ALA 38 HA -0.00 0.12 0.47 -0.75 4.34 4.17 3lczC1 ALA 38 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3lczC1 GLN 39 H 0.00 0.13 -0.05 -0.55 8.47 8.00 3lczC1 GLN 39 HA 0.00 0.08 0.44 -0.75 4.36 4.13 3lczC1 GLN 39 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.23 3lczC1 GLN 39 HB3 0.00 0.29 0.21 -0.04 2.02 2.47 3lczC1 GLN 39 HG2 -0.00 0.03 -0.04 -0.04 2.40 2.35 3lczC1 GLN 39 HG3 0.01 -0.03 -0.23 -0.04 2.39 2.10 3lczC1 GLN 39 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 3lczC1 GLN 39 HE22 0.00 -0.10 0.17 -0.04 7.69 7.72 3lczC1 GLY 40 H 0.01 0.03 -0.14 -0.55 8.43 7.79 3lczC1 GLY 40 HA2 0.03 0.04 0.44 -0.51 4.01 4.00 3lczC1 GLY 40 HA3 0.02 0.27 0.46 -0.51 4.01 4.26 3lczC1 SER 41 H 0.02 0.88 0.02 -0.55 8.46 8.83 3lczC1 SER 41 HA 0.05 -0.00 0.52 -0.75 4.49 4.30 3lczC1 SER 41 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 3lczC1 SER 41 HB3 0.01 0.19 0.10 -0.04 3.93 4.19 3lczC1 THR 42 H 0.02 0.68 -0.19 -0.55 8.28 8.24 3lczC1 THR 42 HA 0.05 -0.00 0.50 -0.75 4.39 4.19 3lczC1 THR 42 HB 0.02 0.12 0.23 -0.04 4.32 4.65 3lczC1 THR 42 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 3lczC1 LEU 43 H 0.05 0.59 -0.02 -0.55 8.37 8.44 3lczC1 LEU 43 HA 0.12 0.02 0.43 -0.75 4.35 4.17 3lczC1 LEU 43 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 3lczC1 LEU 43 HB3 0.09 -0.05 -0.04 -0.04 1.64 1.60 3lczC1 LEU 43 HG 0.02 0.22 0.09 -0.04 1.64 1.93 3lczC1 LEU 43 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3lczC1 LEU 43 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 3lczC1 LEU 44 H 0.09 0.60 -0.06 -0.55 8.37 8.45 3lczC1 LEU 44 HA 0.07 0.01 0.55 -0.75 4.35 4.23 3lczC1 LEU 44 HB2 0.05 0.04 0.12 -0.04 1.64 1.82 3lczC1 LEU 44 HB3 0.08 0.07 0.13 -0.04 1.64 1.88 3lczC1 LEU 44 HG 0.04 -0.03 -0.14 -0.04 1.64 1.47 3lczC1 LEU 44 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3lczC1 LEU 44 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 3lczC1 HIS 45 H 0.19 0.62 -0.13 -0.55 8.41 8.55 3lczC1 HIS 45 HA 0.03 0.00 0.39 -0.75 4.63 4.30 3lczC1 HIS 45 HB2 0.04 0.09 0.15 -0.04 3.26 3.51 3lczC1 HIS 45 HB3 0.08 0.06 0.15 -0.04 3.20 3.45 3lczC1 HIS 45 HD2 0.06 0.00 -0.10 -0.04 6.97 6.88 3lczC1 HIS 45 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 3lczC1 PHE 46 H 0.31 0.50 -0.18 -0.55 8.34 8.41 3lczC1 PHE 46 HA 0.15 0.02 0.37 -0.75 4.62 4.41 3lczC1 PHE 46 HB2 0.10 -0.01 0.11 -0.04 3.15 3.31 3lczC1 PHE 46 HB3 0.07 0.14 0.22 -0.04 3.06 3.45 3lczC1 PHE 46 HD2 0.09 0.02 -0.01 -0.04 7.28 7.34 3lczC1 PHE 46 HE2 -0.20 -0.01 -0.04 -0.04 7.38 7.08 3lczC1 PHE 46 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.07 3lczC1 ILE 47 H 0.18 0.62 0.01 -0.55 8.25 8.50 3lczC1 ILE 47 HA -0.30 0.01 0.46 -0.75 4.18 3.59 3lczC1 ILE 47 HB 0.03 0.08 0.22 -0.04 1.89 2.18 3lczC1 ILE 47 HG12 0.20 0.19 0.13 -0.04 1.49 1.97 3lczC1 ILE 47 HG13 0.07 -0.04 0.04 -0.04 1.21 1.24 3lczC1 ILE 47 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 3lczC1 ILE 47 HD13 0.06 -0.02 0.03 -0.04 0.88 0.91 3lczC1 LYS 48 H -0.05 0.64 -0.17 -0.55 8.42 8.29 3lczC1 LYS 48 HA -0.08 -0.03 0.40 -0.75 4.32 3.85 3lczC1 LYS 48 HB2 -0.08 0.23 0.15 -0.04 1.87 2.13 3lczC1 LYS 48 HB3 -0.12 -0.02 -0.06 -0.04 1.79 1.55 3lczC1 LYS 48 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 3lczC1 LYS 48 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 3lczC1 LYS 48 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.50 3lczC1 LYS 48 HD3 -0.02 0.11 0.06 -0.04 1.68 1.79 3lczC1 LYS 48 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 3lczC1 LYS 48 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3lczC1 LYS 49 H -0.20 0.39 -0.41 -0.55 8.42 7.65 3lczC1 LYS 49 HA -0.25 0.05 0.62 -0.75 4.32 3.98 3lczC1 LYS 49 HB2 -0.26 0.14 0.14 -0.04 1.87 1.86 3lczC1 LYS 49 HB3 -0.38 0.08 0.15 -0.04 1.79 1.60 3lczC1 LYS 49 HG2 -0.55 -0.03 0.00 -0.04 1.46 0.84 3lczC1 LYS 49 HG3 -0.24 -0.03 0.09 -0.04 1.46 1.24 3lczC1 LYS 49 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 3lczC1 LYS 49 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 3lczC1 LYS 49 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3lczC1 LYS 49 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 3lczC1 HIS 50 H -0.24 0.37 -0.14 -0.55 8.41 7.85 3lczC1 HIS 50 HA -0.12 0.25 1.07 -0.75 4.63 5.08 3lczC1 HIS 50 HB2 -0.53 0.06 0.04 -0.04 3.26 2.79 3lczC1 HIS 50 HB3 -0.22 -0.04 0.06 -0.04 3.20 2.95 3lczC1 HIS 50 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.86 3lczC1 HIS 50 HE1 0.17 -0.04 -0.02 -0.04 7.75 7.82 3lczC1 ILE 51 H -0.14 0.65 0.23 -0.55 8.25 8.44 3lczC1 ILE 51 HA -0.20 0.04 0.39 -0.75 4.18 3.66 3lczC1 ILE 51 HB -0.10 0.15 0.13 -0.04 1.89 2.03 3lczC1 ILE 51 HG12 -0.04 0.02 0.02 -0.04 1.49 1.44 3lczC1 ILE 51 HG13 -0.08 -0.00 0.11 -0.04 1.21 1.20 3lczC1 ILE 51 HG23 -0.04 -0.07 -0.05 -0.04 0.93 0.72 3lczC1 ILE 51 HD13 -0.07 -0.01 0.04 -0.04 0.88 0.80 3lczC1 HIS 52 H -0.05 -0.05 -1.23 -0.55 8.41 6.53 3lczC1 HIS 52 HA -0.07 0.08 0.08 -0.75 4.63 3.97 3lczC1 HIS 52 HB2 -0.03 -0.06 0.15 -0.04 3.26 3.28 3lczC1 HIS 52 HB3 -0.03 0.06 0.01 -0.04 3.20 3.19 3lczC1 HIS 52 HD2 -0.00 -0.05 -0.00 -0.04 6.97 6.87 3lczC1 HIS 52 HE1 -0.01 -0.08 -0.00 -0.04 7.75 7.61 3lczC1 GLU 53 H 0.03 -0.03 -0.73 -0.55 8.60 7.32 3lczC1 GLU 53 HA 0.02 0.01 0.03 -0.75 4.29 3.59 3lczC1 GLU 53 HB2 0.01 0.14 -0.10 -0.04 2.09 2.11 3lczC1 GLU 53 HB3 0.01 -0.02 0.02 -0.04 1.99 1.95 3lczC1 GLU 53 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 3lczC1 GLU 53 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25