============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 10 1.000 28.938 25.442 28.414 -99.200 -91.000 HIS 24 0.900 12.190 38.593 20.782 -99.200 -91.000 TYR 43 0.840 28.471 44.498 13.938 -99.200 -91.000 PHE 44 1.000 29.687 45.129 23.478 -99.200 -91.000 TYR 54 0.840 38.851 31.510 18.465 -99.200 -91.000 HIS 61 0.900 36.823 20.090 22.713 -99.200 -91.000 HIS 62 0.900 45.294 18.418 24.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skvA1 SER 2 HA 0.01 -0.06 0.18 -0.75 4.49 3.86 1skvA1 SER 2 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 1skvA1 SER 2 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 1skvA1 LYS 3 H 0.01 0.28 0.15 -0.55 8.42 8.30 1skvA1 LYS 3 HA 0.01 0.12 0.60 -0.75 4.32 4.30 1skvA1 LYS 3 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1skvA1 LYS 3 HB3 0.00 0.10 0.10 -0.04 1.79 1.95 1skvA1 LYS 3 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1skvA1 LYS 3 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 1skvA1 LYS 3 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.52 1skvA1 LYS 3 HD3 0.01 0.03 -0.08 -0.04 1.68 1.60 1skvA1 LYS 3 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1skvA1 LYS 3 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1skvA1 GLU 4 H 0.01 0.12 -0.04 -0.55 8.60 8.15 1skvA1 GLU 4 HA 0.03 0.17 0.50 -0.75 4.29 4.23 1skvA1 GLU 4 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1skvA1 GLU 4 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 1skvA1 GLU 4 HG2 0.02 -0.01 0.08 -0.04 2.34 2.38 1skvA1 GLU 4 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1skvA1 VAL 5 H 0.02 0.13 -0.37 -0.55 8.24 7.46 1skvA1 VAL 5 HA 0.03 0.19 0.93 -0.75 4.13 4.53 1skvA1 VAL 5 HB 0.02 0.03 0.03 -0.04 2.12 2.15 1skvA1 VAL 5 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 1skvA1 VAL 5 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 1skvA1 LEU 6 H 0.01 0.35 -0.06 -0.55 8.37 8.13 1skvA1 LEU 6 HA 0.01 0.07 0.60 -0.75 4.35 4.27 1skvA1 LEU 6 HB2 0.01 0.14 0.19 -0.04 1.64 1.93 1skvA1 LEU 6 HB3 0.00 0.06 0.13 -0.04 1.64 1.80 1skvA1 LEU 6 HG -0.01 0.02 -0.08 -0.04 1.64 1.53 1skvA1 LEU 6 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 1skvA1 LEU 6 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1skvA1 GLU 7 H 0.03 0.42 -0.25 -0.55 8.60 8.25 1skvA1 GLU 7 HA -0.02 0.11 0.61 -0.75 4.29 4.24 1skvA1 GLU 7 HB2 0.06 0.11 0.22 -0.04 2.09 2.44 1skvA1 GLU 7 HB3 0.19 -0.01 -0.06 -0.04 1.99 2.07 1skvA1 GLU 7 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1skvA1 GLU 7 HG3 0.01 0.06 -0.06 -0.04 2.34 2.32 1skvA1 LYS 8 H 0.08 0.23 -0.32 -0.55 8.42 7.86 1skvA1 LYS 8 HA 0.20 0.04 0.27 -0.75 4.32 4.08 1skvA1 LYS 8 HB2 0.05 0.25 0.25 -0.04 1.87 2.39 1skvA1 LYS 8 HB3 0.05 0.01 0.12 -0.04 1.79 1.93 1skvA1 LYS 8 HG2 0.05 -0.03 0.10 -0.04 1.46 1.54 1skvA1 LYS 8 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 1skvA1 LYS 8 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1skvA1 LYS 8 HD3 0.03 0.01 -0.11 -0.04 1.68 1.57 1skvA1 LYS 8 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1skvA1 LYS 8 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1skvA1 GLU 9 H 0.05 0.37 -0.45 -0.55 8.60 8.03 1skvA1 GLU 9 HA 0.04 0.06 0.66 -0.75 4.29 4.30 1skvA1 GLU 9 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 1skvA1 GLU 9 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 1skvA1 GLU 9 HG2 0.01 0.06 0.18 -0.04 2.34 2.56 1skvA1 GLU 9 HG3 0.00 0.02 -0.12 -0.04 2.34 2.21 1skvA1 LEU 10 H 0.00 0.31 -0.25 -0.55 8.37 7.88 1skvA1 LEU 10 HA -0.05 0.01 0.50 -0.75 4.35 4.06 1skvA1 LEU 10 HB2 -0.12 0.11 0.28 -0.04 1.64 1.86 1skvA1 LEU 10 HB3 -0.21 -0.04 0.00 -0.04 1.64 1.35 1skvA1 LEU 10 HG -0.04 0.07 0.14 -0.04 1.64 1.77 1skvA1 LEU 10 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 1skvA1 LEU 10 HD23 -0.05 -0.01 0.08 -0.04 0.89 0.87 1skvA1 PHE 11 H 0.10 0.65 -0.15 -0.55 8.34 8.39 1skvA1 PHE 11 HA -0.01 0.02 0.45 -0.75 4.62 4.33 1skvA1 PHE 11 HB2 -0.01 0.07 0.06 -0.04 3.15 3.24 1skvA1 PHE 11 HB3 -0.01 -0.06 -0.07 -0.04 3.06 2.88 1skvA1 PHE 11 HD2 -0.01 -0.00 -0.09 -0.04 7.28 7.14 1skvA1 PHE 11 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1skvA1 PHE 11 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1skvA1 GLU 12 H 0.10 0.19 -0.67 -0.55 8.60 7.68 1skvA1 GLU 12 HA 0.07 -0.01 0.31 -0.75 4.29 3.90 1skvA1 GLU 12 HB2 0.06 0.14 0.27 -0.04 2.09 2.51 1skvA1 GLU 12 HB3 0.03 -0.05 0.17 -0.04 1.99 2.11 1skvA1 GLU 12 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 1skvA1 GLU 12 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1skvA1 LEU 14 HA -0.03 -0.13 0.37 -0.75 4.35 3.80 1skvA1 LEU 14 HB2 -0.02 0.13 0.09 -0.04 1.64 1.81 1skvA1 LEU 14 HB3 -0.01 -0.08 -0.04 -0.04 1.64 1.47 1skvA1 LEU 14 HG -0.09 0.05 0.09 -0.04 1.64 1.65 1skvA1 LEU 14 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.55 1skvA1 LEU 14 HD23 -0.06 -0.04 0.08 -0.04 0.89 0.83 1skvA1 ASP 15 H 0.05 0.61 -0.72 -0.55 8.40 7.79 1skvA1 ASP 15 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 1skvA1 ASP 15 HB2 0.07 0.10 0.13 -0.04 2.71 2.97 1skvA1 ASP 15 HB3 0.04 0.09 0.17 -0.04 2.70 2.96 1skvA1 GLU 16 H 0.01 0.61 0.25 -0.55 8.60 8.93 1skvA1 GLU 16 HA 0.01 0.04 0.50 -0.75 4.29 4.08 1skvA1 GLU 16 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1skvA1 GLU 16 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1skvA1 GLU 16 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.05 1skvA1 GLU 16 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1skvA1 ASP 17 H -0.01 0.23 -0.18 -0.55 8.40 7.89 1skvA1 ASP 17 HA -0.03 0.02 0.42 -0.75 4.63 4.29 1skvA1 ASP 17 HB2 -0.04 0.14 0.09 -0.04 2.71 2.86 1skvA1 ASP 17 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.59 1skvA1 VAL 18 H -0.02 0.63 -0.15 -0.55 8.24 8.15 1skvA1 VAL 18 HA -0.03 0.03 0.55 -0.75 4.13 3.92 1skvA1 VAL 18 HB -0.00 0.09 0.12 -0.04 2.12 2.29 1skvA1 VAL 18 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.85 1skvA1 VAL 18 HG23 -0.02 0.07 0.06 -0.04 0.95 1.02 1skvA1 ARG 19 H -0.01 0.52 -0.15 -0.55 8.46 8.28 1skvA1 ARG 19 HA -0.02 -0.00 0.43 -0.75 4.34 4.00 1skvA1 ARG 19 HB2 0.00 0.23 0.29 -0.04 1.90 2.38 1skvA1 ARG 19 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 1skvA1 ARG 19 HG2 0.01 -0.07 0.08 -0.04 1.67 1.65 1skvA1 ARG 19 HG3 0.01 0.02 0.10 -0.04 1.67 1.75 1skvA1 ARG 19 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1skvA1 ARG 19 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1skvA1 GLU 20 H -0.01 0.67 -0.07 -0.55 8.60 8.65 1skvA1 GLU 20 HA -0.00 -0.02 0.47 -0.75 4.29 3.98 1skvA1 GLU 20 HB2 -0.01 0.16 0.21 -0.04 2.09 2.41 1skvA1 GLU 20 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.95 1skvA1 GLU 20 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1skvA1 GLU 20 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1skvA1 LEU 21 H -0.03 0.49 -0.25 -0.55 8.37 8.03 1skvA1 LEU 21 HA -0.02 -0.04 0.34 -0.75 4.35 3.87 1skvA1 LEU 21 HB2 -0.04 0.17 0.23 -0.04 1.64 1.96 1skvA1 LEU 21 HB3 -0.04 0.07 0.12 -0.04 1.64 1.75 1skvA1 LEU 21 HG -0.04 -0.03 0.00 -0.04 1.64 1.53 1skvA1 LEU 21 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 1skvA1 LEU 21 HD23 -0.00 -0.02 0.10 -0.04 0.89 0.93 1skvA1 LEU 22 H -0.07 0.62 -0.12 -0.55 8.37 8.25 1skvA1 LEU 22 HA -0.21 -0.02 0.43 -0.75 4.35 3.80 1skvA1 LEU 22 HB2 -0.08 0.15 0.21 -0.04 1.64 1.88 1skvA1 LEU 22 HB3 -0.16 0.01 0.05 -0.04 1.64 1.50 1skvA1 LEU 22 HG -0.07 0.01 0.04 -0.04 1.64 1.58 1skvA1 LEU 22 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1skvA1 LEU 22 HD23 -0.30 -0.02 0.03 -0.04 0.89 0.56 1skvA1 SER 23 H -0.09 0.61 0.02 -0.55 8.46 8.46 1skvA1 SER 23 HA -0.01 -0.01 0.49 -0.75 4.49 4.21 1skvA1 SER 23 HB2 -0.01 0.12 0.15 -0.04 3.95 4.18 1skvA1 SER 23 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 1skvA1 LEU 24 H -0.04 0.67 -0.20 -0.55 8.37 8.25 1skvA1 LEU 24 HA 0.02 -0.06 0.46 -0.75 4.35 4.01 1skvA1 LEU 24 HB2 -0.01 0.20 0.21 -0.04 1.64 2.00 1skvA1 LEU 24 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1skvA1 LEU 24 HG 0.02 0.06 0.01 -0.04 1.64 1.69 1skvA1 LEU 24 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.70 1skvA1 LEU 24 HD23 0.03 0.00 0.03 -0.04 0.89 0.92 1skvA1 ILE 25 H -0.07 0.72 0.07 -0.55 8.25 8.43 1skvA1 ILE 25 HA 0.01 -0.04 0.43 -0.75 4.18 3.82 1skvA1 ILE 25 HB -0.15 0.16 0.18 -0.04 1.89 2.05 1skvA1 ILE 25 HG12 -0.07 0.24 0.03 -0.04 1.49 1.65 1skvA1 ILE 25 HG13 -0.03 -0.05 0.02 -0.04 1.21 1.11 1skvA1 ILE 25 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 1skvA1 ILE 25 HD13 0.00 -0.04 0.02 -0.04 0.88 0.82 1skvA1 HIS 26 H -0.06 0.50 -0.34 -0.55 8.41 7.96 1skvA1 HIS 26 HA 0.01 -0.00 0.38 -0.75 4.63 4.26 1skvA1 HIS 26 HB2 0.01 0.20 0.26 -0.04 3.26 3.69 1skvA1 HIS 26 HB3 0.01 -0.07 0.06 -0.04 3.20 3.15 1skvA1 HIS 26 HD2 0.01 -0.05 -0.09 -0.04 6.97 6.79 1skvA1 HIS 26 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 1skvA1 GLU 27 H 0.09 0.61 0.06 -0.55 8.60 8.80 1skvA1 GLU 27 HA 0.05 0.02 0.52 -0.75 4.29 4.13 1skvA1 GLU 27 HB2 0.04 0.04 0.17 -0.04 2.09 2.29 1skvA1 GLU 27 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1skvA1 GLU 27 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 1skvA1 GLU 27 HG3 0.06 0.35 0.10 -0.04 2.34 2.80 1skvA1 ILE 28 H 0.04 0.87 -0.01 -0.55 8.25 8.61 1skvA1 ILE 28 HA 0.03 -0.03 0.41 -0.75 4.18 3.83 1skvA1 ILE 28 HB 0.03 0.12 0.08 -0.04 1.89 2.08 1skvA1 ILE 28 HG12 0.03 -0.18 -0.21 -0.04 1.49 1.09 1skvA1 ILE 28 HG13 0.03 -0.00 -0.07 -0.04 1.21 1.13 1skvA1 ILE 28 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1skvA1 ILE 28 HD13 0.03 0.06 -0.29 -0.04 0.88 0.63 1skvA1 LYS 29 H 0.05 0.61 -0.12 -0.55 8.42 8.41 1skvA1 LYS 29 HA 0.03 -0.01 0.53 -0.75 4.32 4.12 1skvA1 LYS 29 HB2 0.06 0.08 0.17 -0.04 1.87 2.13 1skvA1 LYS 29 HB3 0.05 0.15 0.14 -0.04 1.79 2.09 1skvA1 LYS 29 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1skvA1 LYS 29 HG3 0.02 -0.05 -0.17 -0.04 1.46 1.22 1skvA1 LYS 29 HD2 0.02 -0.02 0.10 -0.04 1.69 1.75 1skvA1 LYS 29 HD3 0.03 0.01 0.04 -0.04 1.68 1.71 1skvA1 LYS 29 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1skvA1 LYS 29 HE3 0.01 -0.04 0.03 -0.04 2.99 2.96 1skvA1 ILE 30 H 0.03 0.43 -0.19 -0.55 8.25 7.97 1skvA1 ILE 30 HA 0.01 -0.00 0.39 -0.75 4.18 3.82 1skvA1 ILE 30 HB 0.02 0.12 0.22 -0.04 1.89 2.21 1skvA1 ILE 30 HG12 0.02 0.24 0.13 -0.04 1.49 1.84 1skvA1 ILE 30 HG13 0.01 -0.05 0.05 -0.04 1.21 1.18 1skvA1 ILE 30 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1skvA1 ILE 30 HD13 0.00 -0.04 -0.02 -0.04 0.88 0.78 1skvA1 ASP 31 H 0.02 0.57 -0.01 -0.55 8.40 8.43 1skvA1 ASP 31 HA 0.01 -0.04 0.42 -0.75 4.63 4.26 1skvA1 ASP 31 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 1skvA1 ASP 31 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1skvA1 ARG 32 H 0.01 0.45 -0.37 -0.55 8.46 8.00 1skvA1 ARG 32 HA 0.01 0.05 0.48 -0.75 4.34 4.13 1skvA1 ARG 32 HB2 0.01 0.13 0.23 -0.04 1.90 2.23 1skvA1 ARG 32 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 1skvA1 ARG 32 HG2 0.01 0.12 0.02 -0.04 1.67 1.79 1skvA1 ARG 32 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 1skvA1 ARG 32 HD2 0.00 0.03 0.01 -0.04 3.22 3.23 1skvA1 ARG 32 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1skvA1 ILE 33 H 0.01 0.55 0.14 -0.55 8.25 8.40 1skvA1 ILE 33 HA 0.00 -0.02 0.44 -0.75 4.18 3.85 1skvA1 ILE 33 HB 0.01 0.14 0.21 -0.04 1.89 2.20 1skvA1 ILE 33 HG12 0.00 -0.05 0.08 -0.04 1.49 1.48 1skvA1 ILE 33 HG13 0.01 0.06 0.13 -0.04 1.21 1.36 1skvA1 ILE 33 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 1skvA1 ILE 33 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 1skvA1 THR 34 H 0.01 0.32 -0.54 -0.55 8.28 7.52 1skvA1 THR 34 HA 0.00 0.06 0.31 -0.75 4.39 4.01 1skvA1 THR 34 HB 0.01 0.44 0.10 -0.04 4.32 4.82 1skvA1 THR 34 HG23 0.01 -0.05 -0.11 -0.04 1.22 1.02 1skvA1 GLY 35 H 0.00 0.37 -0.26 -0.55 8.43 8.00 1skvA1 GLY 35 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 1skvA1 GLY 35 HA3 0.00 -0.01 0.52 -0.51 4.01 4.01 1skvA1 ASN 36 H 0.01 0.42 -0.05 -0.55 8.53 8.35 1skvA1 ASN 36 HA 0.00 0.09 0.28 -0.75 4.76 4.37 1skvA1 ASN 36 HB2 0.01 -0.04 0.06 -0.04 2.88 2.87 1skvA1 ASN 36 HB3 0.01 -0.01 0.06 -0.04 2.79 2.80 1skvA1 ASN 36 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 1skvA1 ASN 36 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.67 1skvA1 ASP 38 HA 0.00 -0.10 0.38 -0.75 4.63 4.16 1skvA1 ASP 38 HB2 0.00 0.06 0.14 -0.04 2.71 2.87 1skvA1 ASP 38 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1skvA1 LYS 39 H 0.00 0.14 0.18 -0.55 8.42 8.19 1skvA1 LYS 39 HA 0.01 0.27 0.80 -0.75 4.32 4.65 1skvA1 LYS 39 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1skvA1 LYS 39 HB3 0.00 -0.00 0.18 -0.04 1.79 1.93 1skvA1 LYS 39 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 1skvA1 LYS 39 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 1skvA1 LYS 39 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 1skvA1 LYS 39 HD3 0.00 0.27 -0.08 -0.04 1.68 1.84 1skvA1 LYS 39 HE2 -0.00 0.09 -0.07 -0.04 2.99 2.96 1skvA1 LYS 39 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1skvA1 GLN 40 H 0.01 0.19 -0.23 -0.55 8.47 7.89 1skvA1 GLN 40 HA 0.01 0.05 0.23 -0.75 4.36 3.91 1skvA1 GLN 40 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1skvA1 GLN 40 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1skvA1 GLN 40 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.24 1skvA1 GLN 40 HG3 0.01 0.00 -0.22 -0.04 2.39 2.15 1skvA1 GLN 40 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 1skvA1 GLN 40 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1skvA1 LYS 41 H 0.02 0.20 -0.40 -0.55 8.42 7.68 1skvA1 LYS 41 HA 0.04 0.08 0.43 -0.75 4.32 4.12 1skvA1 LYS 41 HB2 0.02 0.07 0.01 -0.04 1.87 1.93 1skvA1 LYS 41 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1skvA1 LYS 41 HG2 0.03 0.01 0.01 -0.04 1.46 1.46 1skvA1 LYS 41 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.32 1skvA1 LYS 41 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 1skvA1 LYS 41 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.58 1skvA1 LYS 41 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 1skvA1 LYS 41 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1skvA1 LEU 42 H 0.02 0.30 -0.16 -0.55 8.37 8.00 1skvA1 LEU 42 HA 0.04 0.09 0.51 -0.75 4.35 4.23 1skvA1 LEU 42 HB2 0.02 0.02 0.11 -0.04 1.64 1.74 1skvA1 LEU 42 HB3 0.01 0.17 0.18 -0.04 1.64 1.97 1skvA1 LEU 42 HG -0.01 -0.02 -0.17 -0.04 1.64 1.41 1skvA1 LEU 42 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1skvA1 LEU 42 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1skvA1 GLY 43 H 0.04 0.26 -0.13 -0.55 8.43 8.06 1skvA1 GLY 43 HA2 0.11 0.07 0.47 -0.51 4.01 4.15 1skvA1 GLY 43 HA3 0.06 0.07 0.29 -0.51 4.01 3.92 1skvA1 LYS 44 H 0.07 0.53 -0.10 -0.55 8.42 8.36 1skvA1 LYS 44 HA 0.18 0.04 0.63 -0.75 4.32 4.41 1skvA1 LYS 44 HB2 0.06 0.03 0.13 -0.04 1.87 2.05 1skvA1 LYS 44 HB3 0.07 0.07 0.17 -0.04 1.79 2.06 1skvA1 LYS 44 HG2 0.09 0.02 -0.16 -0.04 1.46 1.37 1skvA1 LYS 44 HG3 0.19 -0.06 0.01 -0.04 1.46 1.56 1skvA1 LYS 44 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.71 1skvA1 LYS 44 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 1skvA1 LYS 44 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.04 1skvA1 LYS 44 HE3 0.08 0.00 -0.03 -0.04 2.99 3.01 1skvA1 ALA 45 H 0.09 0.54 -0.22 -0.55 8.40 8.26 1skvA1 ALA 45 HA 0.05 0.00 0.52 -0.75 4.34 4.17 1skvA1 ALA 45 HB3 0.06 0.06 0.12 -0.04 1.41 1.61 1skvA1 TYR 46 H 0.22 0.36 -0.22 -0.55 8.29 8.09 1skvA1 TYR 46 HA 0.02 0.03 0.39 -0.75 4.56 4.25 1skvA1 TYR 46 HB2 0.03 0.06 0.15 -0.04 3.06 3.26 1skvA1 TYR 46 HB3 0.06 0.08 0.14 -0.04 2.98 3.23 1skvA1 TYR 46 HD2 0.03 0.01 0.00 -0.04 7.15 7.15 1skvA1 TYR 46 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1skvA1 PHE 47 H 0.28 0.53 -0.13 -0.55 8.34 8.46 1skvA1 PHE 47 HA -0.08 -0.01 0.40 -0.75 4.62 4.17 1skvA1 PHE 47 HB2 0.02 -0.01 0.14 -0.04 3.15 3.26 1skvA1 PHE 47 HB3 0.01 0.14 0.24 -0.04 3.06 3.42 1skvA1 PHE 47 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 1skvA1 PHE 47 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 1skvA1 PHE 47 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1skvA1 GLN 48 H 0.02 0.49 -0.29 -0.55 8.47 8.14 1skvA1 GLN 48 HA -0.39 -0.00 0.35 -0.75 4.36 3.56 1skvA1 GLN 48 HB2 -0.03 0.10 0.20 -0.04 2.15 2.38 1skvA1 GLN 48 HB3 -0.09 -0.02 0.00 -0.04 2.02 1.88 1skvA1 GLN 48 HG2 0.05 0.16 0.03 -0.04 2.40 2.59 1skvA1 GLN 48 HG3 0.00 -0.04 -0.07 -0.04 2.39 2.24 1skvA1 GLN 48 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1skvA1 GLN 48 HE22 0.06 0.02 -0.05 -0.04 7.69 7.68 1skvA1 VAL 49 H -0.10 0.55 -0.04 -0.55 8.24 8.10 1skvA1 VAL 49 HA -0.10 0.02 0.49 -0.75 4.13 3.79 1skvA1 VAL 49 HB -0.11 -0.04 -0.04 -0.04 2.12 1.89 1skvA1 VAL 49 HG13 -0.03 -0.01 0.07 -0.04 0.97 0.96 1skvA1 VAL 49 HG23 -0.10 0.11 0.14 -0.04 0.95 1.05 1skvA1 GLN 50 H -0.26 0.41 -0.31 -0.55 8.47 7.76 1skvA1 GLN 50 HA -0.17 0.03 0.39 -0.75 4.36 3.85 1skvA1 GLN 50 HB2 -0.20 0.12 0.14 -0.04 2.15 2.16 1skvA1 GLN 50 HB3 -0.15 -0.04 0.05 -0.04 2.02 1.84 1skvA1 GLN 50 HG2 -0.27 -0.04 0.02 -0.04 2.40 2.06 1skvA1 GLN 50 HG3 -0.50 0.13 0.05 -0.04 2.39 2.03 1skvA1 GLN 50 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 1skvA1 GLN 50 HE22 -0.22 -0.01 -0.01 -0.04 7.69 7.41 1skvA1 LYS 51 H -0.36 0.45 -0.11 -0.55 8.42 7.85 1skvA1 LYS 51 HA -0.19 0.04 0.68 -0.75 4.32 4.10 1skvA1 LYS 51 HB2 -0.53 -0.03 0.10 -0.04 1.87 1.37 1skvA1 LYS 51 HB3 -0.66 0.21 0.21 -0.04 1.79 1.51 1skvA1 LYS 51 HG2 -0.27 0.02 -0.04 -0.04 1.46 1.14 1skvA1 LYS 51 HG3 -0.17 -0.05 -0.10 -0.04 1.46 1.09 1skvA1 LYS 51 HD2 -0.24 -0.01 0.01 -0.04 1.69 1.42 1skvA1 LYS 51 HD3 -0.23 -0.01 -0.02 -0.04 1.68 1.38 1skvA1 LYS 51 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 1skvA1 LYS 51 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1skvA1 ILE 52 H -0.18 0.64 -0.00 -0.55 8.25 8.16 1skvA1 ILE 52 HA -0.09 0.04 0.59 -0.75 4.18 3.97 1skvA1 ILE 52 HB -0.09 0.09 0.23 -0.04 1.89 2.08 1skvA1 ILE 52 HG12 -0.07 -0.05 -0.00 -0.04 1.49 1.32 1skvA1 ILE 52 HG13 -0.12 0.16 0.07 -0.04 1.21 1.28 1skvA1 ILE 52 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1skvA1 ILE 52 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.55 1skvA1 GLU 53 H -0.10 0.66 -0.08 -0.55 8.60 8.53 1skvA1 GLU 53 HA -0.03 -0.00 0.43 -0.75 4.29 3.93 1skvA1 GLU 53 HB2 -0.08 0.16 0.18 -0.04 2.09 2.30 1skvA1 GLU 53 HB3 -0.10 0.15 0.13 -0.04 1.99 2.14 1skvA1 GLU 53 HG2 -0.06 -0.03 -0.06 -0.04 2.34 2.15 1skvA1 GLU 53 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 1skvA1 ALA 54 H -0.08 0.33 -0.33 -0.55 8.40 7.78 1skvA1 ALA 54 HA -0.02 0.05 0.49 -0.75 4.34 4.10 1skvA1 ALA 54 HB3 -0.06 0.02 0.15 -0.04 1.41 1.48 1skvA1 GLU 55 H -0.05 0.50 -0.08 -0.55 8.60 8.42 1skvA1 GLU 55 HA -0.03 0.00 0.49 -0.75 4.29 4.00 1skvA1 GLU 55 HB2 -0.06 0.10 0.27 -0.04 2.09 2.36 1skvA1 GLU 55 HB3 -0.07 0.04 0.05 -0.04 1.99 1.98 1skvA1 GLU 55 HG2 -0.05 -0.04 0.08 -0.04 2.34 2.29 1skvA1 GLU 55 HG3 -0.05 -0.03 0.11 -0.04 2.34 2.33 1skvA1 LEU 56 H -0.03 0.70 -0.02 -0.55 8.37 8.47 1skvA1 LEU 56 HA -0.09 0.03 0.48 -0.75 4.35 4.02 1skvA1 LEU 56 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 1skvA1 LEU 56 HB3 -0.00 0.08 0.13 -0.04 1.64 1.80 1skvA1 LEU 56 HG -0.02 -0.02 -0.18 -0.04 1.64 1.37 1skvA1 LEU 56 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.84 1skvA1 LEU 56 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1skvA1 TYR 57 H 0.11 0.45 -0.28 -0.55 8.29 8.02 1skvA1 TYR 57 HA -0.04 0.01 0.46 -0.75 4.56 4.24 1skvA1 TYR 57 HB2 -0.04 0.21 0.21 -0.04 3.06 3.40 1skvA1 TYR 57 HB3 -0.04 0.09 0.16 -0.04 2.98 3.14 1skvA1 TYR 57 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 1skvA1 TYR 57 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.77 1skvA1 GLN 58 H 0.07 0.56 -0.06 -0.55 8.47 8.51 1skvA1 GLN 58 HA 0.02 -0.01 0.47 -0.75 4.36 4.08 1skvA1 GLN 58 HB2 -0.03 0.11 0.10 -0.04 2.15 2.29 1skvA1 GLN 58 HB3 -0.00 -0.08 0.06 -0.04 2.02 1.96 1skvA1 GLN 58 HG2 0.05 0.39 0.27 -0.04 2.40 3.07 1skvA1 GLN 58 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 1skvA1 GLN 58 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1skvA1 GLN 58 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1skvA1 LEU 59 H -0.08 0.64 -0.10 -0.55 8.37 8.29 1skvA1 LEU 59 HA -0.12 -0.02 0.39 -0.75 4.35 3.84 1skvA1 LEU 59 HB2 -0.24 0.03 0.09 -0.04 1.64 1.49 1skvA1 LEU 59 HB3 -0.17 0.11 0.16 -0.04 1.64 1.70 1skvA1 LEU 59 HG -0.20 -0.01 -0.16 -0.04 1.64 1.23 1skvA1 LEU 59 HD13 -0.43 -0.02 0.05 -0.04 0.93 0.49 1skvA1 LEU 59 HD23 -0.59 -0.00 -0.05 -0.04 0.89 0.21 1skvA1 ILE 60 H -0.11 0.48 -0.30 -0.55 8.25 7.77 1skvA1 ILE 60 HA -0.01 0.01 0.56 -0.75 4.18 3.99 1skvA1 ILE 60 HB -0.25 0.13 0.23 -0.04 1.89 1.96 1skvA1 ILE 60 HG12 -0.07 -0.06 0.03 -0.04 1.49 1.34 1skvA1 ILE 60 HG13 -0.07 0.03 0.03 -0.04 1.21 1.15 1skvA1 ILE 60 HG23 -0.20 -0.02 -0.12 -0.04 0.93 0.55 1skvA1 ILE 60 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.66 1skvA1 LYS 61 H -0.16 0.52 0.01 -0.55 8.42 8.23 1skvA1 LYS 61 HA -0.09 0.07 0.47 -0.75 4.32 4.01 1skvA1 LYS 61 HB2 -0.09 0.09 0.22 -0.04 1.87 2.05 1skvA1 LYS 61 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1skvA1 LYS 61 HG2 -0.10 -0.03 0.08 -0.04 1.46 1.37 1skvA1 LYS 61 HG3 -0.34 -0.00 0.06 -0.04 1.46 1.14 1skvA1 LYS 61 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1skvA1 LYS 61 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1skvA1 LYS 61 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 1skvA1 LYS 61 HE3 0.00 0.01 0.03 -0.04 2.99 2.98 1skvA1 VAL 62 H -0.04 0.41 -0.29 -0.55 8.24 7.77 1skvA1 VAL 62 HA -0.00 0.04 0.51 -0.75 4.13 3.92 1skvA1 VAL 62 HB -0.04 0.10 0.07 -0.04 2.12 2.21 1skvA1 VAL 62 HG13 -0.01 -0.04 -0.16 -0.04 0.97 0.72 1skvA1 VAL 62 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.84 1skvA1 SER 63 H -0.01 0.47 -0.13 -0.55 8.46 8.25 1skvA1 SER 63 HA -0.07 -0.06 0.40 -0.75 4.49 4.00 1skvA1 SER 63 HB2 0.05 0.30 0.30 -0.04 3.95 4.56 1skvA1 SER 63 HB3 -0.11 -0.07 0.00 -0.04 3.93 3.71 1skvA1 HIS 64 H 0.08 0.37 -0.47 -0.55 8.41 7.84 1skvA1 HIS 64 HA -0.02 0.04 0.80 -0.75 4.63 4.69 1skvA1 HIS 64 HB2 -0.10 0.05 0.05 -0.04 3.26 3.22 1skvA1 HIS 64 HB3 -0.12 -0.03 -0.00 -0.04 3.20 3.01 1skvA1 HIS 64 HD2 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1skvA1 HIS 64 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.61 1skvA1 HIS 65 H 0.12 0.05 0.00 -0.55 8.41 8.04 1skvA1 HIS 65 HA 0.01 0.15 0.29 -0.75 4.63 4.32 1skvA1 HIS 65 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 1skvA1 HIS 65 HB3 0.01 -0.00 0.10 -0.04 3.20 3.27 1skvA1 HIS 65 HD2 0.02 0.00 0.03 -0.04 6.97 6.97 1skvA1 HIS 65 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70