============================================================================= 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 10 1.000 -3.136 45.129 24.135 -99.200 -91.000 HIS 24 0.900 -7.085 22.635 20.460 -99.200 -91.000 TYR 35 0.840 -1.045 31.961 5.030 -99.200 -91.000 PHE 36 1.000 -7.144 32.079 3.239 -99.200 -91.000 TYR 46 0.840 3.466 46.786 10.777 -99.200 -91.000 HIS 53 0.900 5.827 50.149 22.577 -99.200 -91.000 HIS 54 0.900 3.429 57.884 21.622 -99.200 -91.000 HIS 55 0.900 8.907 54.116 22.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skvD1 SER 2 HA 0.01 0.04 0.26 -0.75 4.49 4.04 1skvD1 SER 2 HB2 0.00 0.06 -0.01 -0.04 3.95 3.97 1skvD1 SER 2 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 1skvD1 LYS 3 H 0.01 0.21 0.16 -0.55 8.42 8.25 1skvD1 LYS 3 HA 0.02 0.11 0.74 -0.75 4.32 4.43 1skvD1 LYS 3 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 1skvD1 LYS 3 HB3 0.03 0.07 0.12 -0.04 1.79 1.97 1skvD1 LYS 3 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 1skvD1 LYS 3 HG3 0.02 0.08 0.06 -0.04 1.46 1.58 1skvD1 LYS 3 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 1skvD1 LYS 3 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1skvD1 LYS 3 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1skvD1 LYS 3 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1skvD1 GLU 4 H 0.02 0.17 0.01 -0.55 8.60 8.26 1skvD1 GLU 4 HA 0.02 0.10 0.47 -0.75 4.29 4.13 1skvD1 GLU 4 HB2 0.01 0.02 0.14 -0.04 2.09 2.23 1skvD1 GLU 4 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1skvD1 GLU 4 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1skvD1 GLU 4 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1skvD1 VAL 5 H 0.02 0.22 -0.34 -0.55 8.24 7.58 1skvD1 VAL 5 HA 0.03 0.09 0.42 -0.75 4.13 3.91 1skvD1 VAL 5 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 1skvD1 VAL 5 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1skvD1 VAL 5 HG23 0.01 0.04 0.01 -0.04 0.95 0.98 1skvD1 LEU 6 H 0.02 0.30 -0.18 -0.55 8.37 7.96 1skvD1 LEU 6 HA 0.02 0.05 0.54 -0.75 4.35 4.20 1skvD1 LEU 6 HB2 0.01 0.05 0.18 -0.04 1.64 1.84 1skvD1 LEU 6 HB3 0.02 0.05 0.21 -0.04 1.64 1.87 1skvD1 LEU 6 HG 0.01 0.03 -0.19 -0.04 1.64 1.44 1skvD1 LEU 6 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1skvD1 LEU 6 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1skvD1 GLU 7 H 0.04 0.74 -0.18 -0.55 8.60 8.65 1skvD1 GLU 7 HA 0.01 0.02 0.41 -0.75 4.29 3.98 1skvD1 GLU 7 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 1skvD1 GLU 7 HB3 0.07 0.09 0.15 -0.04 1.99 2.26 1skvD1 GLU 7 HG2 0.34 -0.01 -0.24 -0.04 2.34 2.39 1skvD1 GLU 7 HG3 0.17 -0.03 0.04 -0.04 2.34 2.48 1skvD1 LYS 8 H 0.08 0.35 -0.30 -0.55 8.42 7.99 1skvD1 LYS 8 HA 0.17 0.01 0.38 -0.75 4.32 4.13 1skvD1 LYS 8 HB2 0.05 0.19 0.20 -0.04 1.87 2.27 1skvD1 LYS 8 HB3 0.05 0.05 0.14 -0.04 1.79 1.98 1skvD1 LYS 8 HG2 0.04 -0.04 0.08 -0.04 1.46 1.51 1skvD1 LYS 8 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 1skvD1 LYS 8 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 1skvD1 LYS 8 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 1skvD1 LYS 8 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1skvD1 LYS 8 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1skvD1 GLU 9 H 0.05 0.67 -0.09 -0.55 8.60 8.68 1skvD1 GLU 9 HA 0.05 -0.03 0.43 -0.75 4.29 3.98 1skvD1 GLU 9 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1skvD1 GLU 9 HB3 0.03 0.11 0.18 -0.04 1.99 2.26 1skvD1 GLU 9 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 1skvD1 GLU 9 HG3 0.02 -0.05 0.01 -0.04 2.34 2.27 1skvD1 LEU 10 H 0.03 0.51 -0.21 -0.55 8.37 8.15 1skvD1 LEU 10 HA -0.01 -0.00 0.39 -0.75 4.35 3.98 1skvD1 LEU 10 HB2 -0.10 0.06 0.16 -0.04 1.64 1.71 1skvD1 LEU 10 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.50 1skvD1 LEU 10 HG -0.01 0.09 0.05 -0.04 1.64 1.73 1skvD1 LEU 10 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.65 1skvD1 LEU 10 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 1skvD1 PHE 11 H 0.12 0.55 -0.09 -0.55 8.34 8.37 1skvD1 PHE 11 HA 0.01 -0.02 0.42 -0.75 4.62 4.27 1skvD1 PHE 11 HB2 -0.00 0.14 0.20 -0.04 3.15 3.45 1skvD1 PHE 11 HB3 0.00 -0.07 -0.02 -0.04 3.06 2.93 1skvD1 PHE 11 HD2 -0.00 0.05 -0.02 -0.04 7.28 7.26 1skvD1 PHE 11 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.29 1skvD1 PHE 11 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1skvD1 GLU 12 H 0.14 0.47 -0.21 -0.55 8.60 8.45 1skvD1 GLU 12 HA 0.08 -0.04 0.24 -0.75 4.29 3.82 1skvD1 GLU 12 HB2 0.05 0.16 0.17 -0.04 2.09 2.43 1skvD1 GLU 12 HB3 0.04 -0.10 0.14 -0.04 1.99 2.04 1skvD1 GLU 12 HG2 0.04 -0.07 0.03 -0.04 2.34 2.30 1skvD1 GLU 12 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1skvD1 LEU 14 HA 0.00 -0.18 0.37 -0.75 4.35 3.79 1skvD1 LEU 14 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 1skvD1 LEU 14 HB3 0.01 0.13 0.12 -0.04 1.64 1.85 1skvD1 LEU 14 HG 0.00 -0.07 -0.10 -0.04 1.64 1.43 1skvD1 LEU 14 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 1skvD1 LEU 14 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 1skvD1 ASP 15 H 0.07 0.78 -0.48 -0.55 8.40 8.22 1skvD1 ASP 15 HA 0.05 -0.02 0.66 -0.75 4.63 4.56 1skvD1 ASP 15 HB2 0.08 0.13 0.10 -0.04 2.71 2.99 1skvD1 ASP 15 HB3 0.05 0.03 0.11 -0.04 2.70 2.85 1skvD1 GLU 16 H 0.03 0.66 0.26 -0.55 8.60 9.01 1skvD1 GLU 16 HA 0.02 0.03 0.46 -0.75 4.29 4.05 1skvD1 GLU 16 HB2 0.02 -0.04 -0.03 -0.04 2.09 1.99 1skvD1 GLU 16 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1skvD1 GLU 16 HG2 0.03 0.49 0.19 -0.04 2.34 3.00 1skvD1 GLU 16 HG3 0.02 -0.09 -0.02 -0.04 2.34 2.21 1skvD1 ASP 17 H 0.02 0.22 -0.14 -0.55 8.40 7.95 1skvD1 ASP 17 HA 0.01 -0.03 0.47 -0.75 4.63 4.33 1skvD1 ASP 17 HB2 0.01 0.16 0.12 -0.04 2.71 2.96 1skvD1 ASP 17 HB3 0.01 -0.05 0.04 -0.04 2.70 2.66 1skvD1 VAL 18 H 0.02 0.64 -0.16 -0.55 8.24 8.19 1skvD1 VAL 18 HA 0.00 -0.02 0.51 -0.75 4.13 3.87 1skvD1 VAL 18 HB 0.02 0.09 0.14 -0.04 2.12 2.33 1skvD1 VAL 18 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1skvD1 VAL 18 HG23 0.01 0.09 0.05 -0.04 0.95 1.06 1skvD1 ARG 19 H 0.02 0.66 0.02 -0.55 8.46 8.62 1skvD1 ARG 19 HA 0.03 -0.00 0.50 -0.75 4.34 4.12 1skvD1 ARG 19 HB2 0.02 0.09 0.23 -0.04 1.90 2.20 1skvD1 ARG 19 HB3 0.03 -0.07 0.04 -0.04 1.80 1.76 1skvD1 ARG 19 HG2 0.03 -0.02 0.11 -0.04 1.67 1.75 1skvD1 ARG 19 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 1skvD1 ARG 19 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1skvD1 ARG 19 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1skvD1 GLU 20 H 0.02 1.02 0.04 -0.55 8.60 9.13 1skvD1 GLU 20 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1skvD1 GLU 20 HB2 0.02 0.18 0.11 -0.04 2.09 2.35 1skvD1 GLU 20 HB3 0.02 0.01 0.20 -0.04 1.99 2.18 1skvD1 GLU 20 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1skvD1 GLU 20 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 1skvD1 LEU 21 H 0.01 0.72 0.07 -0.55 8.37 8.63 1skvD1 LEU 21 HA -0.00 -0.08 0.44 -0.75 4.35 3.95 1skvD1 LEU 21 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.74 1skvD1 LEU 21 HB3 -0.01 0.15 0.21 -0.04 1.64 1.96 1skvD1 LEU 21 HG -0.03 -0.02 -0.11 -0.04 1.64 1.44 1skvD1 LEU 21 HD13 -0.03 -0.05 0.11 -0.04 0.93 0.92 1skvD1 LEU 21 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 1skvD1 LEU 22 H 0.01 0.69 -0.27 -0.55 8.37 8.25 1skvD1 LEU 22 HA -0.03 -0.05 0.49 -0.75 4.35 3.99 1skvD1 LEU 22 HB2 0.03 0.19 0.18 -0.04 1.64 2.00 1skvD1 LEU 22 HB3 0.06 0.07 0.07 -0.04 1.64 1.81 1skvD1 LEU 22 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 1skvD1 LEU 22 HD13 0.20 -0.02 -0.02 -0.04 0.93 1.06 1skvD1 LEU 22 HD23 -0.05 -0.03 0.10 -0.04 0.89 0.87 1skvD1 SER 23 H 0.04 0.69 -0.10 -0.55 8.46 8.54 1skvD1 SER 23 HA 0.11 -0.01 0.69 -0.75 4.49 4.53 1skvD1 SER 23 HB2 0.03 0.22 0.28 -0.04 3.95 4.44 1skvD1 SER 23 HB3 0.04 -0.11 0.05 -0.04 3.93 3.87 1skvD1 LEU 24 H 0.01 0.49 0.06 -0.55 8.37 8.38 1skvD1 LEU 24 HA 0.02 -0.02 0.32 -0.75 4.35 3.91 1skvD1 LEU 24 HB2 -0.00 0.15 0.25 -0.04 1.64 1.99 1skvD1 LEU 24 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1skvD1 LEU 24 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1skvD1 LEU 24 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1skvD1 LEU 24 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1skvD1 ILE 25 H -0.05 0.50 -0.16 -0.55 8.25 7.99 1skvD1 ILE 25 HA -0.07 -0.02 0.31 -0.75 4.18 3.65 1skvD1 ILE 25 HB -0.28 0.12 0.12 -0.04 1.89 1.80 1skvD1 ILE 25 HG12 -0.07 0.27 0.12 -0.04 1.49 1.77 1skvD1 ILE 25 HG13 -0.10 -0.02 0.02 -0.04 1.21 1.07 1skvD1 ILE 25 HG23 -0.18 -0.01 -0.05 -0.04 0.93 0.64 1skvD1 ILE 25 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 1skvD1 HIS 26 H -0.06 0.38 -0.23 -0.55 8.41 7.95 1skvD1 HIS 26 HA 0.00 -0.02 0.35 -0.75 4.63 4.21 1skvD1 HIS 26 HB2 0.00 0.11 0.24 -0.04 3.26 3.58 1skvD1 HIS 26 HB3 0.00 -0.04 0.03 -0.04 3.20 3.15 1skvD1 HIS 26 HD2 0.00 0.17 0.09 -0.04 6.97 7.20 1skvD1 HIS 26 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 1skvD1 GLU 27 H 0.09 0.54 0.05 -0.55 8.60 8.74 1skvD1 GLU 27 HA 0.04 -0.02 0.54 -0.75 4.29 4.10 1skvD1 GLU 27 HB2 0.04 -0.03 0.08 -0.04 2.09 2.15 1skvD1 GLU 27 HB3 0.03 0.15 0.14 -0.04 1.99 2.27 1skvD1 GLU 27 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.30 1skvD1 GLU 27 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.26 1skvD1 ILE 28 H 0.01 0.71 -0.16 -0.55 8.25 8.26 1skvD1 ILE 28 HA 0.01 -0.06 0.36 -0.75 4.18 3.74 1skvD1 ILE 28 HB -0.02 0.11 0.10 -0.04 1.89 2.04 1skvD1 ILE 28 HG12 -0.00 0.61 0.02 -0.04 1.49 2.07 1skvD1 ILE 28 HG13 -0.01 -0.12 -0.12 -0.04 1.21 0.92 1skvD1 ILE 28 HG23 -0.01 -0.05 0.03 -0.04 0.93 0.87 1skvD1 ILE 28 HD13 0.01 -0.06 -0.07 -0.04 0.88 0.72 1skvD1 LYS 29 H 0.01 0.52 -0.11 -0.55 8.42 8.29 1skvD1 LYS 29 HA 0.01 -0.01 0.28 -0.75 4.32 3.84 1skvD1 LYS 29 HB2 0.04 0.10 0.13 -0.04 1.87 2.10 1skvD1 LYS 29 HB3 0.07 -0.04 0.09 -0.04 1.79 1.87 1skvD1 LYS 29 HG2 0.03 -0.05 0.03 -0.04 1.46 1.42 1skvD1 LYS 29 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1skvD1 LYS 29 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.52 1skvD1 LYS 29 HD3 -0.09 0.05 -0.14 -0.04 1.68 1.46 1skvD1 LYS 29 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1skvD1 LYS 29 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1skvD1 LYS 39 HA 0.01 -0.05 0.30 -0.75 4.32 3.82 1skvD1 LYS 39 HB2 -0.01 -0.28 0.13 -0.04 1.87 1.67 1skvD1 LYS 39 HB3 -0.00 0.09 0.25 -0.04 1.79 2.08 1skvD1 LYS 39 HG2 -0.01 0.02 0.10 -0.04 1.46 1.53 1skvD1 LYS 39 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1skvD1 LYS 39 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 1skvD1 LYS 39 HD3 -0.00 0.00 0.14 -0.04 1.68 1.78 1skvD1 LYS 39 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 1skvD1 LYS 39 HE3 -0.01 0.04 0.03 -0.04 2.99 3.02 1skvD1 GLN 40 H 0.02 0.19 0.13 -0.55 8.47 8.26 1skvD1 GLN 40 HA 0.05 0.11 0.42 -0.75 4.36 4.19 1skvD1 GLN 40 HB2 0.03 0.05 0.14 -0.04 2.15 2.33 1skvD1 GLN 40 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 1skvD1 GLN 40 HG2 0.07 -0.01 0.05 -0.04 2.40 2.46 1skvD1 GLN 40 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 1skvD1 GLN 40 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 1skvD1 GLN 40 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1skvD1 LYS 41 H 0.02 0.09 -0.17 -0.55 8.42 7.80 1skvD1 LYS 41 HA 0.04 0.11 0.46 -0.75 4.32 4.18 1skvD1 LYS 41 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1skvD1 LYS 41 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 1skvD1 LYS 41 HG2 0.03 0.03 -0.00 -0.04 1.46 1.48 1skvD1 LYS 41 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.34 1skvD1 LYS 41 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1skvD1 LYS 41 HD3 0.02 0.09 -0.03 -0.04 1.68 1.71 1skvD1 LYS 41 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1skvD1 LYS 41 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 1skvD1 LEU 42 H -0.01 0.14 -0.10 -0.55 8.37 7.86 1skvD1 LEU 42 HA -0.03 0.10 0.62 -0.75 4.35 4.29 1skvD1 LEU 42 HB2 -0.02 0.02 0.14 -0.04 1.64 1.74 1skvD1 LEU 42 HB3 -0.04 0.07 -0.04 -0.04 1.64 1.59 1skvD1 LEU 42 HG -0.02 -0.00 0.04 -0.04 1.64 1.62 1skvD1 LEU 42 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1skvD1 LEU 42 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1skvD1 GLY 43 H -0.04 0.40 -0.16 -0.55 8.43 8.09 1skvD1 GLY 43 HA2 -0.27 0.05 0.40 -0.51 4.01 3.68 1skvD1 GLY 43 HA3 -0.08 0.13 0.27 -0.51 4.01 3.82 1skvD1 LYS 44 H -0.01 0.07 -0.52 -0.55 8.42 7.41 1skvD1 LYS 44 HA 0.40 0.05 0.39 -0.75 4.32 4.41 1skvD1 LYS 44 HB2 0.15 0.14 0.13 -0.04 1.87 2.25 1skvD1 LYS 44 HB3 0.06 0.08 0.21 -0.04 1.79 2.09 1skvD1 LYS 44 HG2 0.14 -0.06 -0.12 -0.04 1.46 1.38 1skvD1 LYS 44 HG3 0.16 0.00 0.01 -0.04 1.46 1.58 1skvD1 LYS 44 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 1skvD1 LYS 44 HD3 0.05 -0.01 -0.07 -0.04 1.68 1.61 1skvD1 LYS 44 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1skvD1 LYS 44 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.98 1skvD1 ALA 45 H -0.03 0.65 0.05 -0.55 8.40 8.53 1skvD1 ALA 45 HA -0.02 -0.02 0.54 -0.75 4.34 4.09 1skvD1 ALA 45 HB3 -0.03 0.08 0.14 -0.04 1.41 1.56 1skvD1 TYR 46 H -0.19 0.34 -0.60 -0.55 8.29 7.29 1skvD1 TYR 46 HA -0.15 0.02 0.33 -0.75 4.56 4.01 1skvD1 TYR 46 HB2 -0.25 0.02 0.07 -0.04 3.06 2.86 1skvD1 TYR 46 HB3 -0.65 0.23 0.13 -0.04 2.98 2.66 1skvD1 TYR 46 HD2 -0.16 0.02 -0.13 -0.04 7.15 6.85 1skvD1 TYR 46 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1skvD1 PHE 47 H -0.40 0.39 -0.12 -0.55 8.34 7.66 1skvD1 PHE 47 HA 0.03 0.04 0.46 -0.75 4.62 4.39 1skvD1 PHE 47 HB2 0.03 0.10 0.12 -0.04 3.15 3.36 1skvD1 PHE 47 HB3 0.03 -0.04 0.07 -0.04 3.06 3.08 1skvD1 PHE 47 HD2 0.11 -0.05 0.04 -0.04 7.28 7.34 1skvD1 PHE 47 HE2 0.06 -0.05 -0.13 -0.04 7.38 7.22 1skvD1 PHE 47 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.22 1skvD1 GLN 48 H 0.05 0.44 -0.20 -0.55 8.47 8.22 1skvD1 GLN 48 HA 0.04 0.02 0.47 -0.75 4.36 4.15 1skvD1 GLN 48 HB2 0.04 0.06 0.14 -0.04 2.15 2.35 1skvD1 GLN 48 HB3 -0.01 0.27 0.27 -0.04 2.02 2.50 1skvD1 GLN 48 HG2 -0.00 -0.02 0.09 -0.04 2.40 2.43 1skvD1 GLN 48 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.23 1skvD1 GLN 48 HE21 0.02 -0.01 0.05 -0.04 6.97 6.98 1skvD1 GLN 48 HE22 0.01 0.06 0.11 -0.04 7.69 7.83 1skvD1 VAL 49 H -0.10 0.54 -0.00 -0.55 8.24 8.13 1skvD1 VAL 49 HA -0.07 -0.02 0.38 -0.75 4.13 3.67 1skvD1 VAL 49 HB -0.31 0.17 0.12 -0.04 2.12 2.06 1skvD1 VAL 49 HG13 -0.13 -0.02 -0.03 -0.04 0.97 0.76 1skvD1 VAL 49 HG23 -0.09 0.09 0.10 -0.04 0.95 1.00 1skvD1 GLN 50 H -0.16 0.32 -0.53 -0.55 8.47 7.55 1skvD1 GLN 50 HA -0.12 0.01 0.43 -0.75 4.36 3.92 1skvD1 GLN 50 HB2 -0.15 0.16 0.19 -0.04 2.15 2.31 1skvD1 GLN 50 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1skvD1 GLN 50 HG2 0.02 -0.02 0.03 -0.04 2.40 2.38 1skvD1 GLN 50 HG3 -0.08 -0.04 0.08 -0.04 2.39 2.31 1skvD1 GLN 50 HE21 0.45 -0.01 -0.01 -0.04 6.97 7.35 1skvD1 GLN 50 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1skvD1 LYS 51 H -0.02 0.46 -0.19 -0.55 8.42 8.12 1skvD1 LYS 51 HA -0.00 0.01 0.54 -0.75 4.32 4.12 1skvD1 LYS 51 HB2 0.02 0.00 0.15 -0.04 1.87 2.00 1skvD1 LYS 51 HB3 0.01 0.23 0.31 -0.04 1.79 2.29 1skvD1 LYS 51 HG2 0.01 -0.03 0.02 -0.04 1.46 1.43 1skvD1 LYS 51 HG3 0.00 -0.01 -0.20 -0.04 1.46 1.21 1skvD1 LYS 51 HD2 0.00 -0.07 0.09 -0.04 1.69 1.67 1skvD1 LYS 51 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 1skvD1 LYS 51 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1skvD1 LYS 51 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1skvD1 ILE 52 H -0.02 0.56 0.07 -0.55 8.25 8.31 1skvD1 ILE 52 HA -0.01 0.02 0.48 -0.75 4.18 3.91 1skvD1 ILE 52 HB -0.04 0.07 0.18 -0.04 1.89 2.06 1skvD1 ILE 52 HG12 -0.01 -0.02 0.00 -0.04 1.49 1.43 1skvD1 ILE 52 HG13 -0.01 0.09 -0.00 -0.04 1.21 1.24 1skvD1 ILE 52 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 1skvD1 ILE 52 HD13 -0.01 0.01 -0.22 -0.04 0.88 0.61 1skvD1 GLU 53 H -0.04 0.79 -0.15 -0.55 8.60 8.65 1skvD1 GLU 53 HA 0.00 -0.04 0.38 -0.75 4.29 3.87 1skvD1 GLU 53 HB2 -0.05 0.10 0.16 -0.04 2.09 2.26 1skvD1 GLU 53 HB3 -0.04 0.16 0.17 -0.04 1.99 2.24 1skvD1 GLU 53 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 1skvD1 GLU 53 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1skvD1 ALA 54 H -0.01 0.41 -0.19 -0.55 8.40 8.07 1skvD1 ALA 54 HA 0.03 0.01 0.45 -0.75 4.34 4.07 1skvD1 ALA 54 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 1skvD1 GLU 55 H 0.00 0.65 0.02 -0.55 8.60 8.72 1skvD1 GLU 55 HA 0.00 -0.00 0.56 -0.75 4.29 4.10 1skvD1 GLU 55 HB2 -0.02 0.11 0.19 -0.04 2.09 2.33 1skvD1 GLU 55 HB3 -0.03 0.03 0.05 -0.04 1.99 2.01 1skvD1 GLU 55 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 1skvD1 GLU 55 HG3 -0.00 0.06 0.09 -0.04 2.34 2.45 1skvD1 LEU 56 H 0.00 0.65 -0.07 -0.55 8.37 8.41 1skvD1 LEU 56 HA -0.08 0.03 0.45 -0.75 4.35 3.99 1skvD1 LEU 56 HB2 -0.02 0.05 0.09 -0.04 1.64 1.73 1skvD1 LEU 56 HB3 0.02 0.10 0.15 -0.04 1.64 1.87 1skvD1 LEU 56 HG -0.02 -0.02 -0.14 -0.04 1.64 1.41 1skvD1 LEU 56 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1skvD1 LEU 56 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1skvD1 TYR 57 H 0.13 0.59 -0.05 -0.55 8.29 8.41 1skvD1 TYR 57 HA -0.02 -0.02 0.35 -0.75 4.56 4.12 1skvD1 TYR 57 HB2 -0.02 0.14 0.18 -0.04 3.06 3.32 1skvD1 TYR 57 HB3 -0.02 0.10 0.18 -0.04 2.98 3.21 1skvD1 TYR 57 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.03 1skvD1 TYR 57 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1skvD1 GLN 58 H 0.13 0.65 -0.11 -0.55 8.47 8.59 1skvD1 GLN 58 HA 0.07 -0.04 0.41 -0.75 4.36 4.04 1skvD1 GLN 58 HB2 0.06 0.19 0.22 -0.04 2.15 2.59 1skvD1 GLN 58 HB3 0.01 0.09 0.12 -0.04 2.02 2.21 1skvD1 GLN 58 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 1skvD1 GLN 58 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 1skvD1 GLN 58 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1skvD1 GLN 58 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1skvD1 LEU 59 H -0.06 0.78 -0.13 -0.55 8.37 8.43 1skvD1 LEU 59 HA -0.10 -0.07 0.43 -0.75 4.35 3.87 1skvD1 LEU 59 HB2 -0.22 0.00 0.09 -0.04 1.64 1.47 1skvD1 LEU 59 HB3 -0.17 0.13 0.22 -0.04 1.64 1.77 1skvD1 LEU 59 HG -0.26 -0.03 -0.27 -0.04 1.64 1.05 1skvD1 LEU 59 HD13 -0.50 -0.03 0.06 -0.04 0.93 0.42 1skvD1 LEU 59 HD23 -0.71 -0.00 -0.05 -0.04 0.89 0.09 1skvD1 ILE 60 H -0.11 0.77 -0.08 -0.55 8.25 8.29 1skvD1 ILE 60 HA -0.00 -0.04 0.47 -0.75 4.18 3.85 1skvD1 ILE 60 HB -0.25 0.17 0.17 -0.04 1.89 1.95 1skvD1 ILE 60 HG12 -0.08 -0.06 0.01 -0.04 1.49 1.32 1skvD1 ILE 60 HG13 -0.08 0.02 0.03 -0.04 1.21 1.13 1skvD1 ILE 60 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.57 1skvD1 ILE 60 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.60 1skvD1 LYS 61 H -0.14 0.56 -0.09 -0.55 8.42 8.20 1skvD1 LYS 61 HA -0.04 0.02 0.30 -0.75 4.32 3.84 1skvD1 LYS 61 HB2 -0.01 0.12 0.17 -0.04 1.87 2.10 1skvD1 LYS 61 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 1skvD1 LYS 61 HG2 -0.19 -0.05 0.01 -0.04 1.46 1.18 1skvD1 LYS 61 HG3 -0.20 0.20 -0.01 -0.04 1.46 1.41 1skvD1 LYS 61 HD2 0.27 -0.04 -0.05 -0.04 1.69 1.83 1skvD1 LYS 61 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1skvD1 LYS 61 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 1skvD1 LYS 61 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1skvD1 VAL 62 H -0.02 0.53 -0.13 -0.55 8.24 8.07 1skvD1 VAL 62 HA 0.03 0.10 0.48 -0.75 4.13 3.98 1skvD1 VAL 62 HB 0.02 -0.09 0.08 -0.04 2.12 2.08 1skvD1 VAL 62 HG13 0.00 0.09 0.01 -0.04 0.97 1.03 1skvD1 VAL 62 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1skvD1 SER 63 H -0.03 0.72 0.02 -0.55 8.46 8.62 1skvD1 SER 63 HA -0.08 -0.02 0.37 -0.75 4.49 4.01 1skvD1 SER 63 HB2 -0.16 -0.06 0.02 -0.04 3.95 3.71 1skvD1 SER 63 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 1skvD1 HIS 64 H 0.03 0.52 -0.33 -0.55 8.41 8.08 1skvD1 HIS 64 HA -0.34 0.09 0.79 -0.75 4.63 4.41 1skvD1 HIS 64 HB2 -0.03 0.27 0.13 -0.04 3.26 3.59 1skvD1 HIS 64 HB3 0.10 -0.09 0.18 -0.04 3.20 3.34 1skvD1 HIS 64 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.89 1skvD1 HIS 64 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.72 1skvD1 HIS 65 H -0.12 0.31 -0.43 -0.55 8.41 7.62 1skvD1 HIS 65 HA 0.01 0.14 0.44 -0.75 4.63 4.47 1skvD1 HIS 65 HB2 -0.01 -0.05 0.09 -0.04 3.26 3.26 1skvD1 HIS 65 HB3 -0.03 0.10 0.14 -0.04 3.20 3.37 1skvD1 HIS 65 HD2 -0.05 0.03 0.04 -0.04 6.97 6.94 1skvD1 HIS 65 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.56 1skvD1 HIS 66 H -0.25 -0.06 -0.71 -0.55 8.41 6.86 1skvD1 HIS 66 HA 0.13 -0.04 0.10 -0.75 4.63 4.07 1skvD1 HIS 66 HB2 0.05 0.25 -0.01 -0.04 3.26 3.50 1skvD1 HIS 66 HB3 0.04 -0.05 0.05 -0.04 3.20 3.19 1skvD1 HIS 66 HD2 0.04 -0.02 0.02 -0.04 6.97 6.96 1skvD1 HIS 66 HE1 0.22 -0.02 0.01 -0.04 7.75 7.92