============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 37 1.000 -188.225 81.694 -23.985 -99.200 -91.000 HIS 48 0.900 -183.899 90.443 -37.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vspW1 MET 1 HA 0.00 -0.02 0.18 -0.75 4.52 3.93 1vspW1 MET 1 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 1vspW1 MET 1 HB3 0.00 -0.01 0.05 -0.04 2.03 2.03 1vspW1 MET 1 HG2 0.00 -0.04 0.03 -0.04 2.63 2.58 1vspW1 MET 1 HG3 0.00 0.03 -0.16 -0.04 2.56 2.39 1vspW1 MET 1 HE3 -0.00 0.01 -0.07 -0.04 2.10 1.99 1vspW1 LYS 2 H 0.00 0.19 0.13 -0.55 8.42 8.20 1vspW1 LYS 2 HA 0.00 0.17 0.79 -0.75 4.32 4.53 1vspW1 LYS 2 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1vspW1 LYS 2 HB3 0.00 0.00 -0.00 -0.04 1.79 1.75 1vspW1 LYS 2 HG2 0.00 -0.01 0.11 -0.04 1.46 1.53 1vspW1 LYS 2 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1vspW1 LYS 2 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1vspW1 LYS 2 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1vspW1 LYS 2 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1vspW1 LYS 2 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1vspW1 LEU 3 H 0.00 0.31 0.04 -0.55 8.37 8.18 1vspW1 LEU 3 HA 0.00 0.05 0.46 -0.75 4.35 4.11 1vspW1 LEU 3 HB2 0.00 0.18 -0.39 -0.04 1.64 1.39 1vspW1 LEU 3 HB3 0.01 -0.05 -0.16 -0.04 1.64 1.39 1vspW1 LEU 3 HG 0.00 -0.05 0.05 -0.04 1.64 1.60 1vspW1 LEU 3 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1vspW1 LEU 3 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 1vspW1 SER 4 H 0.00 0.24 0.15 -0.55 8.46 8.30 1vspW1 SER 4 HA 0.01 0.17 0.39 -0.75 4.49 4.30 1vspW1 SER 4 HB2 0.00 -0.07 -0.07 -0.04 3.95 3.77 1vspW1 SER 4 HB3 0.00 -0.11 0.16 -0.04 3.93 3.94 1vspW1 GLU 5 H 0.00 0.18 0.09 -0.55 8.60 8.33 1vspW1 GLU 5 HA 0.00 0.13 0.31 -0.75 4.29 3.98 1vspW1 GLU 5 HB2 0.00 0.04 0.12 -0.04 2.09 2.22 1vspW1 GLU 5 HB3 0.00 -0.04 0.17 -0.04 1.99 2.09 1vspW1 GLU 5 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1vspW1 GLU 5 HG3 0.00 -0.02 -0.15 -0.04 2.34 2.12 1vspW1 VAL 6 H 0.00 0.11 -0.08 -0.55 8.24 7.72 1vspW1 VAL 6 HA 0.00 0.04 0.33 -0.75 4.13 3.74 1vspW1 VAL 6 HB 0.00 0.07 -0.01 -0.04 2.12 2.15 1vspW1 VAL 6 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1vspW1 VAL 6 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 1vspW1 ARG 7 H 0.00 0.03 -0.26 -0.55 8.46 7.68 1vspW1 ARG 7 HA 0.00 0.03 0.33 -0.75 4.34 3.94 1vspW1 ARG 7 HB2 0.00 0.10 0.06 -0.04 1.90 2.03 1vspW1 ARG 7 HB3 0.00 0.07 0.12 -0.04 1.80 1.96 1vspW1 ARG 7 HG2 0.00 -0.11 0.04 -0.04 1.67 1.56 1vspW1 ARG 7 HG3 0.00 -0.46 0.16 -0.04 1.67 1.33 1vspW1 ARG 7 HD2 0.00 0.13 0.01 -0.04 3.22 3.33 1vspW1 ARG 7 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1vspW1 LYS 8 H 0.00 0.52 -0.40 -0.55 8.42 7.99 1vspW1 LYS 8 HA 0.00 0.09 0.88 -0.75 4.32 4.54 1vspW1 LYS 8 HB2 0.00 -0.03 -0.02 -0.04 1.87 1.79 1vspW1 LYS 8 HB3 0.00 0.05 0.19 -0.04 1.79 2.00 1vspW1 LYS 8 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1vspW1 LYS 8 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1vspW1 LYS 8 HD2 0.00 -0.16 -1.17 -0.04 1.69 0.33 1vspW1 LYS 8 HD3 0.00 -0.07 -0.17 -0.04 1.68 1.41 1vspW1 LYS 8 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1vspW1 LYS 8 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 1vspW1 GLN 9 H 0.00 0.36 0.05 -0.55 8.47 8.33 1vspW1 GLN 9 HA 0.00 0.06 0.30 -0.75 4.36 3.97 1vspW1 GLN 9 HB2 0.00 -0.01 0.02 -0.04 2.15 2.13 1vspW1 GLN 9 HB3 0.00 -0.21 0.21 -0.04 2.02 1.98 1vspW1 GLN 9 HG2 0.00 0.01 -0.06 -0.04 2.40 2.31 1vspW1 GLN 9 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.31 1vspW1 GLN 9 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1vspW1 GLN 9 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1vspW1 LEU 10 H 0.00 0.15 0.05 -0.55 8.37 8.03 1vspW1 LEU 10 HA 0.00 0.14 0.55 -0.75 4.35 4.28 1vspW1 LEU 10 HB2 0.00 -0.01 0.14 -0.04 1.64 1.72 1vspW1 LEU 10 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 1vspW1 LEU 10 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1vspW1 LEU 10 HD13 0.00 0.01 -0.28 -0.04 0.93 0.62 1vspW1 LEU 10 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1vspW1 GLU 11 H 0.00 -0.01 -0.95 -0.55 8.60 7.10 1vspW1 GLU 11 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 1vspW1 GLU 11 HB2 0.00 -0.09 -0.04 -0.04 2.09 1.92 1vspW1 GLU 11 HB3 0.00 0.10 0.16 -0.04 1.99 2.20 1vspW1 GLU 11 HG2 0.00 0.10 0.16 -0.04 2.34 2.56 1vspW1 GLU 11 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 1vspW1 GLU 12 H 0.00 0.14 0.29 -0.55 8.60 8.49 1vspW1 GLU 12 HA 0.00 -0.01 0.34 -0.75 4.29 3.87 1vspW1 GLU 12 HB2 0.00 -0.03 -0.19 -0.04 2.09 1.83 1vspW1 GLU 12 HB3 0.00 0.08 0.18 -0.04 1.99 2.21 1vspW1 GLU 12 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1vspW1 GLU 12 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 1vspW1 ALA 13 H 0.00 0.27 -0.09 -0.55 8.40 8.04 1vspW1 ALA 13 HA 0.00 0.06 0.23 -0.75 4.34 3.88 1vspW1 ALA 13 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1vspW1 ARG 14 H 0.00 0.26 -0.88 -0.55 8.46 7.29 1vspW1 ARG 14 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1vspW1 ARG 14 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 1vspW1 ARG 14 HB3 0.00 0.11 -0.02 -0.04 1.80 1.85 1vspW1 ARG 14 HG2 0.00 0.19 0.13 -0.04 1.67 1.95 1vspW1 ARG 14 HG3 0.00 0.03 -0.03 -0.04 1.67 1.64 1vspW1 ARG 14 HD2 0.00 -0.02 -0.16 -0.04 3.22 3.00 1vspW1 ARG 14 HD3 0.00 -0.20 -0.55 -0.04 3.22 2.43 1vspW1 LYS 15 H 0.00 0.61 -0.25 -0.55 8.42 8.23 1vspW1 LYS 15 HA 0.00 0.05 0.52 -0.75 4.32 4.14 1vspW1 LYS 15 HB2 0.00 -0.31 0.24 -0.04 1.87 1.76 1vspW1 LYS 15 HB3 0.00 0.02 0.17 -0.04 1.79 1.94 1vspW1 LYS 15 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 1vspW1 LYS 15 HG3 0.00 0.36 0.11 -0.04 1.46 1.89 1vspW1 LYS 15 HD2 0.00 0.08 -0.39 -0.04 1.69 1.34 1vspW1 LYS 15 HD3 0.00 -0.10 -0.07 -0.04 1.68 1.47 1vspW1 LYS 15 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1vspW1 LYS 15 HE3 0.00 0.00 -0.20 -0.04 2.99 2.75 1vspW1 LEU 16 H 0.00 0.10 0.11 -0.55 8.37 8.04 1vspW1 LEU 16 HA 0.00 -0.03 0.40 -0.75 4.35 3.97 1vspW1 LEU 16 HB2 0.00 -0.02 -0.06 -0.04 1.64 1.52 1vspW1 LEU 16 HB3 0.00 0.23 -0.03 -0.04 1.64 1.80 1vspW1 LEU 16 HG 0.00 -0.06 -0.02 -0.04 1.64 1.52 1vspW1 LEU 16 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 1vspW1 LEU 16 HD23 0.00 -0.00 -0.31 -0.04 0.89 0.54 1vspW1 SER 17 H 0.00 1.04 0.45 -0.55 8.46 9.41 1vspW1 SER 17 HA 0.00 -0.09 0.39 -0.75 4.49 4.04 1vspW1 SER 17 HB2 0.00 0.25 0.11 -0.04 3.95 4.28 1vspW1 SER 17 HB3 0.00 -0.10 0.03 -0.04 3.93 3.82 1vspW1 PRO 18 HA 0.00 0.06 0.34 -0.51 4.44 4.33 1vspW1 PRO 18 HB2 0.00 -0.12 0.06 -0.04 2.28 2.18 1vspW1 PRO 18 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1vspW1 PRO 18 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1vspW1 PRO 18 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1vspW1 PRO 18 HD2 0.00 -0.21 -0.80 -0.04 3.68 2.63 1vspW1 PRO 18 HD3 0.00 0.49 0.05 -0.04 3.65 4.15 1vspW1 VAL 19 H 0.00 0.13 -0.13 -0.55 8.24 7.69 1vspW1 VAL 19 HA 0.00 0.04 0.31 -0.75 4.13 3.72 1vspW1 VAL 19 HB 0.00 0.04 0.14 -0.04 2.12 2.26 1vspW1 VAL 19 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1vspW1 VAL 19 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1vspW1 GLU 20 H 0.00 0.34 -0.04 -0.55 8.60 8.36 1vspW1 GLU 20 HA 0.00 0.03 0.42 -0.75 4.29 3.99 1vspW1 GLU 20 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1vspW1 GLU 20 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1vspW1 GLU 20 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1vspW1 GLU 20 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 1vspW1 LEU 21 H 0.00 0.56 0.05 -0.55 8.37 8.43 1vspW1 LEU 21 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 1vspW1 LEU 21 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 1vspW1 LEU 21 HB3 0.01 0.25 0.10 -0.04 1.64 1.95 1vspW1 LEU 21 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 1vspW1 LEU 21 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 1vspW1 LEU 21 HD23 0.01 -0.01 -0.38 -0.04 0.89 0.47 1vspW1 GLU 22 H 0.01 0.65 -0.10 -0.55 8.60 8.60 1vspW1 GLU 22 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 1vspW1 GLU 22 HB2 0.00 0.35 0.19 -0.04 2.09 2.59 1vspW1 GLU 22 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 1vspW1 GLU 22 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1vspW1 GLU 22 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.25 1vspW1 LYS 23 H 0.00 0.44 -0.22 -0.55 8.42 8.09 1vspW1 LYS 23 HA 0.00 -0.01 0.39 -0.75 4.32 3.95 1vspW1 LYS 23 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 1vspW1 LYS 23 HB3 0.00 0.23 0.20 -0.04 1.79 2.18 1vspW1 LYS 23 HG2 0.00 -0.02 -0.22 -0.04 1.46 1.19 1vspW1 LYS 23 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1vspW1 LYS 23 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1vspW1 LYS 23 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1vspW1 LYS 23 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.91 1vspW1 LYS 23 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1vspW1 LEU 24 H 0.01 0.39 -0.11 -0.55 8.37 8.11 1vspW1 LEU 24 HA 0.01 -0.00 0.41 -0.75 4.35 4.01 1vspW1 LEU 24 HB2 0.01 0.18 0.22 -0.04 1.64 2.01 1vspW1 LEU 24 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1vspW1 LEU 24 HG 0.01 -0.03 0.06 -0.04 1.64 1.63 1vspW1 LEU 24 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1vspW1 LEU 24 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1vspW1 VAL 25 H 0.01 0.47 -0.09 -0.55 8.24 8.08 1vspW1 VAL 25 HA 0.02 0.05 0.52 -0.75 4.13 3.97 1vspW1 VAL 25 HB 0.02 -0.02 0.10 -0.04 2.12 2.19 1vspW1 VAL 25 HG13 0.02 0.06 0.06 -0.04 0.97 1.07 1vspW1 VAL 25 HG23 0.01 0.09 0.01 -0.04 0.95 1.03 1vspW1 ARG 26 H 0.01 0.51 -0.11 -0.55 8.46 8.31 1vspW1 ARG 26 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1vspW1 ARG 26 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 1vspW1 ARG 26 HB3 0.00 0.08 0.13 -0.04 1.80 1.97 1vspW1 ARG 26 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 1vspW1 ARG 26 HG3 0.00 0.01 -0.21 -0.04 1.67 1.43 1vspW1 ARG 26 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1vspW1 ARG 26 HD3 0.00 -0.03 0.07 -0.04 3.22 3.22 1vspW1 GLU 27 H 0.01 0.61 -0.13 -0.55 8.60 8.54 1vspW1 GLU 27 HA -0.00 0.03 0.46 -0.75 4.29 4.02 1vspW1 GLU 27 HB2 0.00 0.16 0.11 -0.04 2.09 2.31 1vspW1 GLU 27 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1vspW1 GLU 27 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 1vspW1 GLU 27 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1vspW1 LYS 28 H 0.01 0.35 -0.20 -0.55 8.42 8.03 1vspW1 LYS 28 HA 0.00 0.08 0.57 -0.75 4.32 4.22 1vspW1 LYS 28 HB2 0.03 0.14 0.21 -0.04 1.87 2.21 1vspW1 LYS 28 HB3 0.04 0.00 -0.00 -0.04 1.79 1.79 1vspW1 LYS 28 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1vspW1 LYS 28 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1vspW1 LYS 28 HD2 0.01 -0.07 -0.18 -0.04 1.69 1.41 1vspW1 LYS 28 HD3 0.01 0.17 0.07 -0.04 1.68 1.89 1vspW1 LYS 28 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1vspW1 LYS 28 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1vspW1 LYS 29 H 0.02 0.59 0.06 -0.55 8.42 8.53 1vspW1 LYS 29 HA 0.04 0.02 0.41 -0.75 4.32 4.03 1vspW1 LYS 29 HB2 0.03 -0.06 0.06 -0.04 1.87 1.85 1vspW1 LYS 29 HB3 0.04 0.04 0.11 -0.04 1.79 1.93 1vspW1 LYS 29 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.33 1vspW1 LYS 29 HG3 0.02 0.29 0.33 -0.04 1.46 2.05 1vspW1 LYS 29 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 1vspW1 LYS 29 HD3 0.00 0.14 -0.25 -0.04 1.68 1.53 1vspW1 LYS 29 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1vspW1 LYS 29 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 1vspW1 ARG 30 H -0.01 0.24 -0.75 -0.55 8.46 7.40 1vspW1 ARG 30 HA -0.02 0.07 0.58 -0.75 4.34 4.20 1vspW1 ARG 30 HB2 -0.02 -0.10 0.09 -0.04 1.90 1.83 1vspW1 ARG 30 HB3 -0.01 0.08 0.08 -0.04 1.80 1.91 1vspW1 ARG 30 HG2 -0.01 0.09 0.23 -0.04 1.67 1.94 1vspW1 ARG 30 HG3 -0.02 0.05 -0.27 -0.04 1.67 1.39 1vspW1 ARG 30 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 1vspW1 ARG 30 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.06 1vspW1 GLU 31 H -0.05 0.39 -0.25 -0.55 8.60 8.15 1vspW1 GLU 31 HA -0.07 0.04 0.67 -0.75 4.29 4.17 1vspW1 GLU 31 HB2 -0.07 -0.10 0.13 -0.04 2.09 2.01 1vspW1 GLU 31 HB3 -0.05 0.08 0.19 -0.04 1.99 2.18 1vspW1 GLU 31 HG2 -0.07 0.31 0.13 -0.04 2.34 2.67 1vspW1 GLU 31 HG3 -0.22 0.03 -0.30 -0.04 2.34 1.81 1vspW1 LEU 32 H -0.12 0.17 -0.35 -0.55 8.37 7.53 1vspW1 LEU 32 HA -0.51 -0.00 0.16 -0.75 4.35 3.24 1vspW1 LEU 32 HB2 -0.06 0.54 0.12 -0.04 1.64 2.20 1vspW1 LEU 32 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.48 1vspW1 LEU 32 HG -0.02 -0.11 0.08 -0.04 1.64 1.55 1vspW1 LEU 32 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1vspW1 LEU 32 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 1vspW1 MET 33 H -0.10 0.07 0.05 -0.55 8.47 7.94 1vspW1 MET 33 HA -0.05 -0.04 0.34 -0.75 4.52 4.02 1vspW1 MET 33 HB2 -0.12 0.39 -0.22 -0.04 2.15 2.17 1vspW1 MET 33 HB3 -0.07 -0.17 0.25 -0.04 2.03 2.00 1vspW1 MET 33 HG2 -0.05 0.03 -0.04 -0.04 2.63 2.54 1vspW1 MET 33 HG3 -0.03 -0.06 0.02 -0.04 2.56 2.45 1vspW1 MET 33 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 1vspW1 GLU 34 H -0.10 0.20 0.27 -0.55 8.60 8.42 1vspW1 GLU 34 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 1vspW1 GLU 34 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1vspW1 GLU 34 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 1vspW1 GLU 34 HG2 -0.11 0.08 0.18 -0.04 2.34 2.45 1vspW1 GLU 34 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 1vspW1 LEU 35 H 0.11 0.13 0.13 -0.55 8.37 8.20 1vspW1 LEU 35 HA 0.64 0.19 0.34 -0.75 4.35 4.77 1vspW1 LEU 35 HB2 0.09 0.02 0.14 -0.04 1.64 1.84 1vspW1 LEU 35 HB3 0.16 0.07 0.09 -0.04 1.64 1.92 1vspW1 LEU 35 HG 0.06 -0.01 -0.06 -0.04 1.64 1.59 1vspW1 LEU 35 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1vspW1 LEU 35 HD23 0.06 -0.01 0.05 -0.04 0.89 0.94 1vspW1 ARG 36 H 0.16 0.16 -0.90 -0.55 8.46 7.33 1vspW1 ARG 36 HA 0.08 0.07 0.49 -0.75 4.34 4.24 1vspW1 ARG 36 HB2 0.08 0.08 -0.01 -0.04 1.90 2.01 1vspW1 ARG 36 HB3 0.06 0.01 0.02 -0.04 1.80 1.85 1vspW1 ARG 36 HG2 0.04 0.00 -0.01 -0.04 1.67 1.67 1vspW1 ARG 36 HG3 0.05 -0.07 -0.04 -0.04 1.67 1.56 1vspW1 ARG 36 HD2 0.02 0.05 -0.00 -0.04 3.22 3.24 1vspW1 ARG 36 HD3 0.02 0.00 0.00 -0.04 3.22 3.21 1vspW1 PHE 37 H 0.53 0.34 -0.19 -0.55 8.34 8.46 1vspW1 PHE 37 HA -0.00 0.07 0.43 -0.75 4.62 4.36 1vspW1 PHE 37 HB2 -0.00 0.01 0.02 -0.04 3.15 3.14 1vspW1 PHE 37 HB3 0.00 0.03 0.02 -0.04 3.06 3.07 1vspW1 PHE 37 HD2 -0.00 -0.11 -0.14 -0.04 7.28 6.99 1vspW1 PHE 37 HE2 0.00 -0.03 -0.20 -0.04 7.38 7.11 1vspW1 PHE 37 HZ 0.00 -0.05 -0.14 -0.04 7.32 7.09 1vspW1 GLN 38 H 0.04 0.56 -1.27 -0.55 8.47 7.25 1vspW1 GLN 38 HA -0.12 0.11 0.27 -0.75 4.36 3.87 1vspW1 GLN 38 HB2 -0.05 -0.07 0.07 -0.04 2.15 2.06 1vspW1 GLN 38 HB3 -0.07 -0.06 0.02 -0.04 2.02 1.87 1vspW1 GLN 38 HG2 -0.01 0.05 0.12 -0.04 2.40 2.52 1vspW1 GLN 38 HG3 0.01 0.16 0.14 -0.04 2.39 2.67 1vspW1 GLN 38 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.92 1vspW1 GLN 38 HE22 -0.01 0.00 0.04 -0.04 7.69 7.68 1vspW1 ALA 39 H -0.13 0.04 -0.37 -0.55 8.40 7.39 1vspW1 ALA 39 HA -0.16 -0.07 0.34 -0.75 4.34 3.70 1vspW1 ALA 39 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.39 1vspW1 SER 40 H -0.35 0.64 0.64 -0.55 8.46 8.83 1vspW1 SER 40 HA -0.74 0.13 0.32 -0.75 4.49 3.45 1vspW1 SER 40 HB2 -0.17 -0.13 0.22 -0.04 3.95 3.83 1vspW1 SER 40 HB3 -0.13 -0.03 0.03 -0.04 3.93 3.76 1vspW1 ILE 41 H -0.11 0.14 0.06 -0.55 8.25 7.79 1vspW1 ILE 41 HA -0.04 0.01 0.38 -0.75 4.18 3.77 1vspW1 ILE 41 HB -0.06 0.03 0.02 -0.04 1.89 1.84 1vspW1 ILE 41 HG12 -0.07 -0.02 0.12 -0.04 1.49 1.48 1vspW1 ILE 41 HG13 -0.05 0.04 0.04 -0.04 1.21 1.20 1vspW1 ILE 41 HG23 -0.05 0.01 -0.00 -0.04 0.93 0.85 1vspW1 ILE 41 HD13 -0.04 0.01 0.03 -0.04 0.88 0.83 1vspW1 GLY 42 H -0.08 0.16 -0.59 -0.55 8.43 7.38 1vspW1 GLY 42 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 1vspW1 GLY 42 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 1vspW1 GLN 43 H 0.00 -0.15 -0.86 -0.55 8.47 6.92 1vspW1 GLN 43 HA 0.02 0.10 0.59 -0.75 4.36 4.32 1vspW1 GLN 43 HB2 0.06 0.05 -0.05 -0.04 2.15 2.17 1vspW1 GLN 43 HB3 0.10 0.06 -0.04 -0.04 2.02 2.10 1vspW1 GLN 43 HG2 0.06 -0.07 -0.09 -0.04 2.40 2.26 1vspW1 GLN 43 HG3 0.06 -0.01 -0.15 -0.04 2.39 2.25 1vspW1 GLN 43 HE21 0.03 -0.08 0.07 -0.04 6.97 6.95 1vspW1 GLN 43 HE22 0.04 -0.00 0.02 -0.04 7.69 7.71 1vspW1 LEU 44 H 0.01 -0.02 0.12 -0.55 8.37 7.93 1vspW1 LEU 44 HA 0.04 0.04 0.32 -0.75 4.35 4.00 1vspW1 LEU 44 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1vspW1 LEU 44 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.68 1vspW1 LEU 44 HG 0.03 0.03 0.06 -0.04 1.64 1.72 1vspW1 LEU 44 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1vspW1 LEU 44 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 1vspW1 SER 45 H -0.02 0.25 -0.14 -0.55 8.46 8.01 1vspW1 SER 45 HA -0.02 0.20 0.97 -0.75 4.49 4.89 1vspW1 SER 45 HB2 -0.20 -0.12 0.12 -0.04 3.95 3.71 1vspW1 SER 45 HB3 -0.20 0.03 -0.05 -0.04 3.93 3.67 1vspW1 GLN 46 H -0.01 0.05 0.09 -0.55 8.47 8.06 1vspW1 GLN 46 HA 0.01 0.02 0.37 -0.75 4.36 4.00 1vspW1 GLN 46 HB2 0.02 0.33 0.44 -0.04 2.15 2.91 1vspW1 GLN 46 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 1vspW1 GLN 46 HG2 -0.00 0.04 -0.07 -0.04 2.40 2.33 1vspW1 GLN 46 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 1vspW1 GLN 46 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1vspW1 GLN 46 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 1vspW1 ASN 47 H 0.05 0.29 0.01 -0.55 8.53 8.33 1vspW1 ASN 47 HA 0.04 0.67 0.55 -0.75 4.76 5.27 1vspW1 ASN 47 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 1vspW1 ASN 47 HB3 0.03 0.02 0.14 -0.04 2.79 2.93 1vspW1 ASN 47 HD21 0.03 0.08 -0.02 -0.04 7.03 7.08 1vspW1 ASN 47 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 1vspW1 HIS 48 H 0.17 -0.21 -1.25 -0.55 8.41 6.57 1vspW1 HIS 48 HA 0.00 0.09 0.32 -0.75 4.63 4.29 1vspW1 HIS 48 HB2 0.00 -0.20 0.11 -0.04 3.26 3.13 1vspW1 HIS 48 HB3 0.00 -0.00 0.07 -0.04 3.20 3.23 1vspW1 HIS 48 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.90 1vspW1 HIS 48 HE1 0.01 0.05 0.02 -0.04 7.75 7.78 1vspW1 LYS 49 H 0.12 0.13 0.06 -0.55 8.42 8.17 1vspW1 LYS 49 HA 0.02 0.18 0.74 -0.75 4.32 4.51 1vspW1 LYS 49 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1vspW1 LYS 49 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 1vspW1 LYS 49 HG2 0.04 0.04 -0.04 -0.04 1.46 1.47 1vspW1 LYS 49 HG3 0.11 -0.07 -0.07 -0.04 1.46 1.39 1vspW1 LYS 49 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1vspW1 LYS 49 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1vspW1 LYS 49 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1vspW1 LYS 49 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1vspW1 ILE 50 H 0.05 0.23 0.07 -0.55 8.25 8.05 1vspW1 ILE 50 HA 0.02 0.02 0.55 -0.75 4.18 4.01 1vspW1 ILE 50 HB 0.03 0.02 0.01 -0.04 1.89 1.91 1vspW1 ILE 50 HG12 0.02 0.02 -0.01 -0.04 1.49 1.47 1vspW1 ILE 50 HG13 0.03 -0.04 0.09 -0.04 1.21 1.25 1vspW1 ILE 50 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1vspW1 ILE 50 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1vspW1 ARG 51 H 0.01 0.05 0.21 -0.55 8.46 8.18 1vspW1 ARG 51 HA 0.01 0.08 0.39 -0.75 4.34 4.06 1vspW1 ARG 51 HB2 0.01 0.06 0.39 -0.04 1.90 2.32 1vspW1 ARG 51 HB3 0.01 0.19 0.06 -0.04 1.80 2.02 1vspW1 ARG 51 HG2 0.01 -0.04 0.07 -0.04 1.67 1.66 1vspW1 ARG 51 HG3 0.01 -0.03 0.03 -0.04 1.67 1.65 1vspW1 ARG 51 HD2 -0.00 -0.01 -0.48 -0.04 3.22 2.69 1vspW1 ARG 51 HD3 0.00 -0.05 -0.08 -0.04 3.22 3.05 1vspW1 ASP 52 H 0.00 0.34 -0.26 -0.55 8.40 7.93 1vspW1 ASP 52 HA -0.00 0.06 0.56 -0.75 4.63 4.49 1vspW1 ASP 52 HB2 -0.01 0.05 0.04 -0.04 2.71 2.75 1vspW1 ASP 52 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.73 1vspW1 LEU 53 H 0.01 -0.20 -0.31 -0.55 8.37 7.32 1vspW1 LEU 53 HA 0.00 0.11 0.71 -0.75 4.35 4.42 1vspW1 LEU 53 HB2 0.01 0.21 0.06 -0.04 1.64 1.87 1vspW1 LEU 53 HB3 0.01 -0.16 0.11 -0.04 1.64 1.56 1vspW1 LEU 53 HG 0.00 0.00 0.06 -0.04 1.64 1.67 1vspW1 LEU 53 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1vspW1 LEU 53 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 1vspW1 LYS 54 H 0.00 0.14 0.01 -0.55 8.42 8.02 1vspW1 LYS 54 HA 0.00 -0.04 0.30 -0.75 4.32 3.83 1vspW1 LYS 54 HB2 0.00 -0.07 -0.07 -0.04 1.87 1.69 1vspW1 LYS 54 HB3 0.00 0.24 0.58 -0.04 1.79 2.58 1vspW1 LYS 54 HG2 0.00 0.08 0.01 -0.04 1.46 1.51 1vspW1 LYS 54 HG3 0.00 0.10 -0.23 -0.04 1.46 1.29 1vspW1 LYS 54 HD2 0.00 -0.18 -0.08 -0.04 1.69 1.39 1vspW1 LYS 54 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 1vspW1 LYS 54 HE2 0.00 0.12 -0.03 -0.04 2.99 3.04 1vspW1 LYS 54 HE3 0.00 0.00 -0.30 -0.04 2.99 2.65 1vspW1 ARG 55 H 0.00 0.32 -0.11 -0.55 8.46 8.12 1vspW1 ARG 55 HA 0.00 0.10 0.32 -0.75 4.34 4.01 1vspW1 ARG 55 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.94 1vspW1 ARG 55 HB3 -0.00 0.12 -0.01 -0.04 1.80 1.86 1vspW1 ARG 55 HG2 0.00 0.11 -0.22 -0.04 1.67 1.52 1vspW1 ARG 55 HG3 -0.00 0.02 -0.05 -0.04 1.67 1.59 1vspW1 ARG 55 HD2 0.00 -0.31 -0.75 -0.04 3.22 2.12 1vspW1 ARG 55 HD3 0.00 0.01 -0.14 -0.04 3.22 3.05 1vspW1 GLN 56 H 0.00 -0.04 0.29 -0.55 8.47 8.18 1vspW1 GLN 56 HA 0.00 0.29 0.76 -0.75 4.36 4.66 1vspW1 GLN 56 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 1vspW1 GLN 56 HB3 0.00 0.08 -0.17 -0.04 2.02 1.89 1vspW1 GLN 56 HG2 0.00 -0.26 -0.22 -0.04 2.40 1.88 1vspW1 GLN 56 HG3 -0.00 0.06 -0.02 -0.04 2.39 2.39 1vspW1 GLN 56 HE21 -0.00 0.11 0.05 -0.04 6.97 7.09 1vspW1 GLN 56 HE22 0.00 -0.42 -0.04 -0.04 7.69 7.19 1vspW1 ILE 57 H 0.00 0.21 0.20 -0.55 8.25 8.11 1vspW1 ILE 57 HA 0.00 -0.01 0.37 -0.75 4.18 3.78 1vspW1 ILE 57 HB 0.00 0.02 0.10 -0.04 1.89 1.96 1vspW1 ILE 57 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 1vspW1 ILE 57 HG13 0.00 0.07 0.06 -0.04 1.21 1.30 1vspW1 ILE 57 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 1vspW1 ILE 57 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.79 1vspW1 ALA 58 H 0.00 0.03 -0.09 -0.55 8.40 7.79 1vspW1 ALA 58 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 1vspW1 ALA 58 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 1vspW1 ARG 59 H 0.00 0.06 -0.05 -0.55 8.46 7.91 1vspW1 ARG 59 HA 0.00 0.08 0.30 -0.75 4.34 3.96 1vspW1 ARG 59 HB2 0.00 0.01 0.04 -0.04 1.90 1.90 1vspW1 ARG 59 HB3 0.00 -0.08 -0.08 -0.04 1.80 1.60 1vspW1 ARG 59 HG2 0.00 -0.01 0.22 -0.04 1.67 1.84 1vspW1 ARG 59 HG3 0.00 0.04 0.09 -0.04 1.67 1.76 1vspW1 ARG 59 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1vspW1 ARG 59 HD3 0.00 -0.06 -0.00 -0.04 3.22 3.12 1vspW1 LEU 60 H 0.00 0.43 -0.59 -0.55 8.37 7.66 1vspW1 LEU 60 HA 0.00 0.10 0.34 -0.75 4.35 4.04 1vspW1 LEU 60 HB2 0.00 -0.04 -0.12 -0.04 1.64 1.45 1vspW1 LEU 60 HB3 0.00 0.06 0.02 -0.04 1.64 1.67 1vspW1 LEU 60 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1vspW1 LEU 60 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1vspW1 LEU 60 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1vspW1 LEU 61 H 0.00 0.98 0.16 -0.55 8.37 8.96 1vspW1 LEU 61 HA 0.00 0.17 0.92 -0.75 4.35 4.69 1vspW1 LEU 61 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 1vspW1 LEU 61 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 1vspW1 LEU 61 HG 0.00 0.16 0.13 -0.04 1.64 1.89 1vspW1 LEU 61 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.72 1vspW1 LEU 61 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1vspW1 THR 62 H 0.00 0.33 -0.13 -0.55 8.28 7.93 1vspW1 THR 62 HA 0.00 0.00 0.05 -0.75 4.39 3.69 1vspW1 THR 62 HB 0.00 0.20 0.15 -0.04 4.32 4.63 1vspW1 THR 62 HG23 0.00 -0.03 0.01 -0.04 1.22 1.16