============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 61 1.000 22.458 15.689 -8.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x59A13 GLY 1 HA2 0.00 0.06 0.09 -0.51 4.01 3.65 1x59A13 GLY 1 HA3 0.00 -0.15 0.17 -0.51 4.01 3.52 1x59A13 SER 2 H 0.00 -0.01 0.06 -0.55 8.46 7.97 1x59A13 SER 2 HA -0.00 -0.12 0.39 -0.75 4.49 4.01 1x59A13 SER 2 HB2 -0.00 0.02 -0.13 -0.04 3.95 3.80 1x59A13 SER 2 HB3 -0.00 0.04 0.26 -0.04 3.93 4.19 1x59A13 SER 3 H 0.00 -0.03 0.06 -0.55 8.46 7.94 1x59A13 SER 3 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 1x59A13 SER 3 HB2 0.00 -0.06 -0.18 -0.04 3.95 3.67 1x59A13 SER 3 HB3 0.00 0.19 0.16 -0.04 3.93 4.24 1x59A13 GLY 4 H 0.00 0.02 0.09 -0.55 8.43 8.00 1x59A13 GLY 4 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1x59A13 GLY 4 HA3 0.00 0.09 0.24 -0.51 4.01 3.83 1x59A13 SER 5 H 0.00 0.29 0.15 -0.55 8.46 8.36 1x59A13 SER 5 HA 0.00 0.08 0.37 -0.75 4.49 4.18 1x59A13 SER 5 HB2 0.00 -0.05 -0.21 -0.04 3.95 3.65 1x59A13 SER 5 HB3 0.00 0.11 -0.00 -0.04 3.93 4.00 1x59A13 SER 6 H 0.00 0.26 0.10 -0.55 8.46 8.27 1x59A13 SER 6 HA 0.00 0.13 0.55 -0.75 4.49 4.41 1x59A13 SER 6 HB2 0.00 0.11 -0.12 -0.04 3.95 3.90 1x59A13 SER 6 HB3 0.00 -0.02 0.01 -0.04 3.93 3.89 1x59A13 GLY 7 H 0.00 0.19 0.11 -0.55 8.43 8.19 1x59A13 GLY 7 HA2 0.00 0.08 0.31 -0.51 4.01 3.89 1x59A13 GLY 7 HA3 0.00 0.11 0.57 -0.51 4.01 4.19 1x59A13 MET 8 H 0.00 0.15 0.16 -0.55 8.47 8.23 1x59A13 MET 8 HA 0.00 0.18 0.60 -0.75 4.52 4.55 1x59A13 MET 8 HB2 0.00 -0.05 0.24 -0.04 2.15 2.30 1x59A13 MET 8 HB3 0.00 0.06 0.08 -0.04 2.03 2.13 1x59A13 MET 8 HG2 0.00 0.05 0.06 -0.04 2.63 2.70 1x59A13 MET 8 HG3 0.00 0.06 0.06 -0.04 2.56 2.64 1x59A13 MET 8 HE3 0.00 0.02 0.01 -0.04 2.10 2.10 1x59A13 ALA 9 H 0.00 0.16 0.11 -0.55 8.40 8.12 1x59A13 ALA 9 HA 0.00 0.07 0.23 -0.75 4.34 3.89 1x59A13 ALA 9 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1x59A13 GLU 10 H 0.00 0.15 -0.19 -0.55 8.60 8.01 1x59A13 GLU 10 HA 0.00 0.07 0.35 -0.75 4.29 3.96 1x59A13 GLU 10 HB2 0.00 0.16 0.01 -0.04 2.09 2.22 1x59A13 GLU 10 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 1x59A13 GLU 10 HG2 0.00 -0.15 0.05 -0.04 2.34 2.20 1x59A13 GLU 10 HG3 0.00 0.13 0.10 -0.04 2.34 2.53 1x59A13 ARG 11 H 0.00 0.28 -0.50 -0.55 8.46 7.69 1x59A13 ARG 11 HA 0.00 0.11 0.72 -0.75 4.34 4.42 1x59A13 ARG 11 HB2 0.00 0.02 -0.00 -0.04 1.90 1.87 1x59A13 ARG 11 HB3 0.00 0.10 0.12 -0.04 1.80 1.99 1x59A13 ARG 11 HG2 0.00 -0.08 0.07 -0.04 1.67 1.62 1x59A13 ARG 11 HG3 0.00 0.08 -0.00 -0.04 1.67 1.71 1x59A13 ARG 11 HD2 0.00 -0.06 -0.21 -0.04 3.22 2.92 1x59A13 ARG 11 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1x59A13 ALA 12 H 0.00 0.53 -0.04 -0.55 8.40 8.34 1x59A13 ALA 12 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1x59A13 ALA 12 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1x59A13 ALA 13 H 0.00 0.55 -0.13 -0.55 8.40 8.27 1x59A13 ALA 13 HA 0.00 0.02 0.44 -0.75 4.34 4.04 1x59A13 ALA 13 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1x59A13 LEU 14 H 0.00 0.28 -0.43 -0.55 8.37 7.67 1x59A13 LEU 14 HA 0.00 0.02 0.54 -0.75 4.35 4.16 1x59A13 LEU 14 HB2 0.00 0.14 0.17 -0.04 1.64 1.90 1x59A13 LEU 14 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 1x59A13 LEU 14 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1x59A13 LEU 14 HD13 0.00 0.03 -0.09 -0.04 0.93 0.83 1x59A13 LEU 14 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1x59A13 GLU 15 H 0.00 0.57 -0.12 -0.55 8.60 8.51 1x59A13 GLU 15 HA 0.00 0.03 0.57 -0.75 4.29 4.14 1x59A13 GLU 15 HB2 0.00 0.12 0.20 -0.04 2.09 2.37 1x59A13 GLU 15 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 1x59A13 GLU 15 HG2 0.00 0.10 0.01 -0.04 2.34 2.41 1x59A13 GLU 15 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.18 1x59A13 GLU 16 H 0.00 0.55 -0.20 -0.55 8.60 8.40 1x59A13 GLU 16 HA 0.00 -0.03 0.43 -0.75 4.29 3.94 1x59A13 GLU 16 HB2 0.00 0.11 0.23 -0.04 2.09 2.39 1x59A13 GLU 16 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1x59A13 GLU 16 HG2 0.00 -0.06 0.06 -0.04 2.34 2.29 1x59A13 GLU 16 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1x59A13 LEU 17 H 0.00 0.53 -0.11 -0.55 8.37 8.24 1x59A13 LEU 17 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1x59A13 LEU 17 HB2 0.00 0.13 0.21 -0.04 1.64 1.95 1x59A13 LEU 17 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 1x59A13 LEU 17 HG 0.00 0.05 0.06 -0.04 1.64 1.72 1x59A13 LEU 17 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1x59A13 LEU 17 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1x59A13 VAL 18 H 0.00 0.63 -0.13 -0.55 8.24 8.19 1x59A13 VAL 18 HA 0.00 -0.01 0.44 -0.75 4.13 3.80 1x59A13 VAL 18 HB 0.00 0.10 0.18 -0.04 2.12 2.36 1x59A13 VAL 18 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.82 1x59A13 VAL 18 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1x59A13 LYS 19 H 0.00 0.76 -0.08 -0.55 8.42 8.54 1x59A13 LYS 19 HA 0.00 -0.01 0.43 -0.75 4.32 3.98 1x59A13 LYS 19 HB2 0.00 0.11 0.12 -0.04 1.87 2.06 1x59A13 LYS 19 HB3 0.00 0.08 0.24 -0.04 1.79 2.07 1x59A13 LYS 19 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 1x59A13 LYS 19 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1x59A13 LYS 19 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1x59A13 LYS 19 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1x59A13 LYS 19 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1x59A13 LYS 19 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1x59A13 LEU 20 H 0.00 0.75 0.01 -0.55 8.37 8.58 1x59A13 LEU 20 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1x59A13 LEU 20 HB2 0.00 0.18 0.17 -0.04 1.64 1.95 1x59A13 LEU 20 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 1x59A13 LEU 20 HG 0.00 0.00 0.02 -0.04 1.64 1.62 1x59A13 LEU 20 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1x59A13 LEU 20 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1x59A13 GLN 21 H 0.00 0.69 -0.08 -0.55 8.47 8.53 1x59A13 GLN 21 HA 0.00 -0.03 0.48 -0.75 4.36 4.06 1x59A13 GLN 21 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1x59A13 GLN 21 HB3 0.00 0.09 0.21 -0.04 2.02 2.28 1x59A13 GLN 21 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.26 1x59A13 GLN 21 HG3 0.00 -0.02 -0.10 -0.04 2.39 2.23 1x59A13 GLN 21 HE21 0.00 0.47 0.22 -0.04 6.97 7.62 1x59A13 GLN 21 HE22 0.00 -0.07 0.09 -0.04 7.69 7.67 1x59A13 GLY 22 H 0.00 0.79 -0.07 -0.55 8.43 8.61 1x59A13 GLY 22 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 1x59A13 GLY 22 HA3 0.00 0.10 0.32 -0.51 4.01 3.93 1x59A13 GLU 23 H 0.00 0.66 -0.04 -0.55 8.60 8.68 1x59A13 GLU 23 HA 0.00 0.01 0.67 -0.75 4.29 4.22 1x59A13 GLU 23 HB2 0.00 0.13 0.18 -0.04 2.09 2.36 1x59A13 GLU 23 HB3 0.00 -0.06 0.04 -0.04 1.99 1.92 1x59A13 GLU 23 HG2 0.00 -0.06 0.08 -0.04 2.34 2.32 1x59A13 GLU 23 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 1x59A13 ARG 24 H 0.00 0.70 -0.12 -0.55 8.46 8.49 1x59A13 ARG 24 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 1x59A13 ARG 24 HB2 0.00 0.20 0.21 -0.04 1.90 2.27 1x59A13 ARG 24 HB3 0.00 0.07 0.16 -0.04 1.80 1.99 1x59A13 ARG 24 HG2 0.00 -0.09 0.02 -0.04 1.67 1.56 1x59A13 ARG 24 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 1x59A13 ARG 24 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 1x59A13 ARG 24 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.08 1x59A13 VAL 25 H 0.00 0.66 -0.08 -0.55 8.24 8.27 1x59A13 VAL 25 HA 0.00 -0.05 0.38 -0.75 4.13 3.71 1x59A13 VAL 25 HB 0.00 0.17 0.13 -0.04 2.12 2.38 1x59A13 VAL 25 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1x59A13 VAL 25 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 1x59A13 ARG 26 H 0.00 0.44 -0.31 -0.55 8.46 8.03 1x59A13 ARG 26 HA 0.00 -0.01 0.55 -0.75 4.34 4.13 1x59A13 ARG 26 HB2 0.00 0.15 0.25 -0.04 1.90 2.26 1x59A13 ARG 26 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 1x59A13 ARG 26 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 1x59A13 ARG 26 HG3 0.00 0.12 0.09 -0.04 1.67 1.84 1x59A13 ARG 26 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1x59A13 ARG 26 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1x59A13 GLY 27 H 0.00 0.76 0.03 -0.55 8.43 8.67 1x59A13 GLY 27 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 1x59A13 GLY 27 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 1x59A13 LEU 28 H 0.00 0.74 -0.17 -0.55 8.37 8.40 1x59A13 LEU 28 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 1x59A13 LEU 28 HB2 0.00 0.14 0.15 -0.04 1.64 1.89 1x59A13 LEU 28 HB3 0.00 -0.10 -0.06 -0.04 1.64 1.44 1x59A13 LEU 28 HG 0.00 0.12 -0.02 -0.04 1.64 1.69 1x59A13 LEU 28 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 1x59A13 LEU 28 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 1x59A13 LYS 29 H 0.00 0.62 -0.04 -0.55 8.42 8.44 1x59A13 LYS 29 HA 0.00 -0.00 0.47 -0.75 4.32 4.04 1x59A13 LYS 29 HB2 0.00 0.15 0.23 -0.04 1.87 2.21 1x59A13 LYS 29 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1x59A13 LYS 29 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 1x59A13 LYS 29 HG3 0.00 0.06 0.10 -0.04 1.46 1.58 1x59A13 LYS 29 HD2 0.00 0.05 -0.05 -0.04 1.69 1.65 1x59A13 LYS 29 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1x59A13 LYS 29 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1x59A13 LYS 29 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1x59A13 GLN 30 H 0.00 0.57 -0.14 -0.55 8.47 8.36 1x59A13 GLN 30 HA 0.00 0.01 0.41 -0.75 4.36 4.02 1x59A13 GLN 30 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 1x59A13 GLN 30 HB3 0.00 0.12 0.18 -0.04 2.02 2.28 1x59A13 GLN 30 HG2 0.00 0.02 -0.09 -0.04 2.40 2.29 1x59A13 GLN 30 HG3 0.00 -0.04 0.05 -0.04 2.39 2.36 1x59A13 GLN 30 HE21 0.00 0.01 -0.04 -0.04 6.97 6.89 1x59A13 GLN 30 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 1x59A13 GLN 31 H 0.00 0.52 -0.10 -0.55 8.47 8.34 1x59A13 GLN 31 HA 0.00 0.02 0.41 -0.75 4.36 4.04 1x59A13 GLN 31 HB2 0.00 -0.07 0.11 -0.04 2.15 2.15 1x59A13 GLN 31 HB3 0.00 0.16 0.15 -0.04 2.02 2.29 1x59A13 GLN 31 HG2 0.00 0.05 0.11 -0.04 2.40 2.51 1x59A13 GLN 31 HG3 0.00 -0.02 -0.14 -0.04 2.39 2.18 1x59A13 GLN 31 HE21 0.00 0.06 -0.04 -0.04 6.97 6.95 1x59A13 GLN 31 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.57 1x59A13 LYS 32 H 0.00 0.31 -0.73 -0.55 8.42 7.45 1x59A13 LYS 32 HA 0.00 0.07 0.32 -0.75 4.32 3.96 1x59A13 LYS 32 HB2 0.00 0.04 0.23 -0.04 1.87 2.10 1x59A13 LYS 32 HB3 0.00 -0.11 0.20 -0.04 1.79 1.84 1x59A13 LYS 32 HG2 0.00 0.14 0.05 -0.04 1.46 1.61 1x59A13 LYS 32 HG3 0.00 0.08 -0.22 -0.04 1.46 1.28 1x59A13 LYS 32 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1x59A13 LYS 32 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1x59A13 LYS 32 HE2 0.00 -0.03 0.05 -0.04 2.99 2.98 1x59A13 LYS 32 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1x59A13 ALA 33 H 0.00 0.50 -0.10 -0.55 8.40 8.24 1x59A13 ALA 33 HA 0.00 0.05 0.47 -0.75 4.34 4.11 1x59A13 ALA 33 HB3 0.00 -0.03 0.03 -0.04 1.41 1.36 1x59A13 SER 34 H 0.00 0.09 0.13 -0.55 8.46 8.14 1x59A13 SER 34 HA 0.00 0.13 0.32 -0.75 4.49 4.19 1x59A13 SER 34 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 1x59A13 SER 34 HB3 0.00 -0.12 0.06 -0.04 3.93 3.83 1x59A13 ALA 35 H 0.00 0.21 0.20 -0.55 8.40 8.27 1x59A13 ALA 35 HA 0.00 0.14 0.40 -0.75 4.34 4.13 1x59A13 ALA 35 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1x59A13 GLU 36 H 0.00 0.11 -0.14 -0.55 8.60 8.03 1x59A13 GLU 36 HA 0.00 0.10 0.31 -0.75 4.29 3.94 1x59A13 GLU 36 HB2 0.00 -0.02 0.04 -0.04 2.09 2.08 1x59A13 GLU 36 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 1x59A13 GLU 36 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1x59A13 GLU 36 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 1x59A13 LEU 37 H 0.00 0.17 -0.43 -0.55 8.37 7.57 1x59A13 LEU 37 HA 0.00 0.11 0.64 -0.75 4.35 4.34 1x59A13 LEU 37 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1x59A13 LEU 37 HB3 0.00 0.13 0.10 -0.04 1.64 1.83 1x59A13 LEU 37 HG 0.00 0.02 -0.27 -0.04 1.64 1.35 1x59A13 LEU 37 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 1x59A13 LEU 37 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1x59A13 ILE 38 H 0.00 0.50 -0.05 -0.55 8.25 8.15 1x59A13 ILE 38 HA 0.00 0.02 0.44 -0.75 4.18 3.89 1x59A13 ILE 38 HB 0.00 0.07 0.14 -0.04 1.89 2.06 1x59A13 ILE 38 HG12 0.00 0.06 0.00 -0.04 1.49 1.51 1x59A13 ILE 38 HG13 0.00 -0.08 -0.06 -0.04 1.21 1.03 1x59A13 ILE 38 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 1x59A13 ILE 38 HD13 0.00 0.03 -0.38 -0.04 0.88 0.49 1x59A13 GLU 39 H 0.00 0.73 -0.02 -0.55 8.60 8.77 1x59A13 GLU 39 HA 0.00 0.05 0.33 -0.75 4.29 3.91 1x59A13 GLU 39 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1x59A13 GLU 39 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1x59A13 GLU 39 HG2 0.00 0.02 0.09 -0.04 2.34 2.41 1x59A13 GLU 39 HG3 0.00 0.02 -0.15 -0.04 2.34 2.18 1x59A13 GLU 40 H 0.00 0.28 -0.42 -0.55 8.60 7.91 1x59A13 GLU 40 HA 0.00 0.04 0.56 -0.75 4.29 4.13 1x59A13 GLU 40 HB2 0.00 0.17 0.24 -0.04 2.09 2.46 1x59A13 GLU 40 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 1x59A13 GLU 40 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 1x59A13 GLU 40 HG3 0.00 0.06 0.10 -0.04 2.34 2.47 1x59A13 GLU 41 H 0.00 0.60 -0.07 -0.55 8.60 8.58 1x59A13 GLU 41 HA 0.00 0.02 0.54 -0.75 4.29 4.10 1x59A13 GLU 41 HB2 0.00 0.11 0.18 -0.04 2.09 2.33 1x59A13 GLU 41 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1x59A13 GLU 41 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1x59A13 GLU 41 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.19 1x59A13 VAL 42 H 0.00 0.55 -0.17 -0.55 8.24 8.07 1x59A13 VAL 42 HA 0.00 0.03 0.55 -0.75 4.13 3.96 1x59A13 VAL 42 HB 0.00 0.10 0.19 -0.04 2.12 2.37 1x59A13 VAL 42 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1x59A13 VAL 42 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1x59A13 ALA 43 H 0.00 0.60 -0.08 -0.55 8.40 8.37 1x59A13 ALA 43 HA 0.00 0.01 0.39 -0.75 4.34 3.99 1x59A13 ALA 43 HB3 0.00 0.05 0.17 -0.04 1.41 1.59 1x59A13 LYS 44 H 0.00 0.54 -0.21 -0.55 8.42 8.19 1x59A13 LYS 44 HA 0.00 -0.01 0.45 -0.75 4.32 4.01 1x59A13 LYS 44 HB2 0.00 0.09 0.19 -0.04 1.87 2.11 1x59A13 LYS 44 HB3 0.00 -0.03 0.01 -0.04 1.79 1.72 1x59A13 LYS 44 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1x59A13 LYS 44 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 1x59A13 LYS 44 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1x59A13 LYS 44 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1x59A13 LYS 44 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1x59A13 LYS 44 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1x59A13 LEU 45 H 0.00 0.58 -0.16 -0.55 8.37 8.25 1x59A13 LEU 45 HA 0.00 -0.03 0.41 -0.75 4.35 3.98 1x59A13 LEU 45 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 1x59A13 LEU 45 HB3 0.00 0.09 0.25 -0.04 1.64 1.95 1x59A13 LEU 45 HG 0.00 0.01 -0.22 -0.04 1.64 1.39 1x59A13 LEU 45 HD13 0.00 -0.04 0.04 -0.04 0.93 0.89 1x59A13 LEU 45 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1x59A13 LEU 46 H 0.00 0.74 -0.15 -0.55 8.37 8.42 1x59A13 LEU 46 HA 0.00 0.00 0.37 -0.75 4.35 3.97 1x59A13 LEU 46 HB2 0.00 0.15 0.19 -0.04 1.64 1.93 1x59A13 LEU 46 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1x59A13 LEU 46 HG 0.00 0.09 0.01 -0.04 1.64 1.70 1x59A13 LEU 46 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.79 1x59A13 LEU 46 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 1x59A13 LYS 47 H 0.00 0.58 -0.04 -0.55 8.42 8.41 1x59A13 LYS 47 HA 0.00 0.05 0.50 -0.75 4.32 4.12 1x59A13 LYS 47 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1x59A13 LYS 47 HB3 0.00 -0.01 0.10 -0.04 1.79 1.85 1x59A13 LYS 47 HG2 0.00 0.15 0.24 -0.04 1.46 1.81 1x59A13 LYS 47 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1x59A13 LYS 47 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.60 1x59A13 LYS 47 HD3 0.00 0.06 -0.05 -0.04 1.68 1.65 1x59A13 LYS 47 HE2 0.00 -0.03 -0.22 -0.04 2.99 2.70 1x59A13 LYS 47 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1x59A13 LEU 48 H 0.00 0.66 -0.09 -0.55 8.37 8.40 1x59A13 LEU 48 HA 0.00 -0.01 0.49 -0.75 4.35 4.08 1x59A13 LEU 48 HB2 0.00 0.15 0.20 -0.04 1.64 1.95 1x59A13 LEU 48 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 1x59A13 LEU 48 HG 0.00 0.03 0.05 -0.04 1.64 1.68 1x59A13 LEU 48 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1x59A13 LEU 48 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1x59A13 LYS 49 H 0.00 0.70 -0.06 -0.55 8.42 8.50 1x59A13 LYS 49 HA 0.00 -0.05 0.31 -0.75 4.32 3.83 1x59A13 LYS 49 HB2 0.00 0.16 0.17 -0.04 1.87 2.16 1x59A13 LYS 49 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1x59A13 LYS 49 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 1x59A13 LYS 49 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1x59A13 LYS 49 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1x59A13 LYS 49 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1x59A13 LYS 49 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1x59A13 LYS 49 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1x59A13 ALA 50 H 0.00 0.30 -0.57 -0.55 8.40 7.58 1x59A13 ALA 50 HA 0.00 0.04 0.65 -0.75 4.34 4.28 1x59A13 ALA 50 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1x59A13 GLN 51 H 0.00 0.45 0.01 -0.55 8.47 8.38 1x59A13 GLN 51 HA 0.00 0.06 0.50 -0.75 4.36 4.17 1x59A13 GLN 51 HB2 0.00 0.15 0.19 -0.04 2.15 2.45 1x59A13 GLN 51 HB3 0.00 -0.07 -0.01 -0.04 2.02 1.90 1x59A13 GLN 51 HG2 0.00 -0.04 0.06 -0.04 2.40 2.38 1x59A13 GLN 51 HG3 0.00 0.13 0.10 -0.04 2.39 2.58 1x59A13 GLN 51 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 1x59A13 GLN 51 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1x59A13 LEU 52 H 0.00 0.39 -0.22 -0.55 8.37 8.00 1x59A13 LEU 52 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1x59A13 LEU 52 HB2 0.00 0.13 0.03 -0.04 1.64 1.77 1x59A13 LEU 52 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 1x59A13 LEU 52 HG 0.00 -0.05 -0.08 -0.04 1.64 1.47 1x59A13 LEU 52 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.75 1x59A13 LEU 52 HD23 0.00 0.04 -0.21 -0.04 0.89 0.68 1x59A13 GLY 53 H 0.00 0.40 -0.88 -0.55 8.43 7.40 1x59A13 GLY 53 HA2 0.00 0.07 0.70 -0.51 4.01 4.28 1x59A13 GLY 53 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1x59A13 PRO 54 HA 0.00 0.16 0.63 -0.51 4.44 4.73 1x59A13 PRO 54 HB2 0.00 -0.04 0.22 -0.04 2.28 2.42 1x59A13 PRO 54 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1x59A13 PRO 54 HG2 0.00 -0.03 0.04 -0.04 2.03 2.00 1x59A13 PRO 54 HG3 0.00 -0.03 0.05 -0.04 2.03 2.01 1x59A13 PRO 54 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 1x59A13 PRO 54 HD3 0.00 0.25 -0.13 -0.04 3.65 3.73 1x59A13 ASP 55 H 0.00 0.64 -0.49 -0.55 8.40 8.00 1x59A13 ASP 55 HA 0.00 0.05 0.51 -0.75 4.63 4.44 1x59A13 ASP 55 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1x59A13 ASP 55 HB3 0.00 0.07 -0.08 -0.04 2.70 2.65 1x59A13 GLU 56 H 0.00 0.07 0.10 -0.55 8.60 8.22 1x59A13 GLU 56 HA 0.00 0.04 0.44 -0.75 4.29 4.01 1x59A13 GLU 56 HB2 0.00 -0.03 0.12 -0.04 2.09 2.15 1x59A13 GLU 56 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1x59A13 GLU 56 HG2 0.00 0.16 -0.17 -0.04 2.34 2.29 1x59A13 GLU 56 HG3 0.00 -0.01 0.02 -0.04 2.34 2.32 1x59A13 SER 57 H 0.01 0.10 0.19 -0.55 8.46 8.21 1x59A13 SER 57 HA 0.01 0.06 0.55 -0.75 4.49 4.35 1x59A13 SER 57 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 1x59A13 SER 57 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1x59A13 LYS 58 H 0.02 0.08 0.13 -0.55 8.42 8.10 1x59A13 LYS 58 HA 0.02 0.05 0.64 -0.75 4.32 4.27 1x59A13 LYS 58 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 1x59A13 LYS 58 HB3 0.04 0.02 -0.06 -0.04 1.79 1.76 1x59A13 LYS 58 HG2 0.04 -0.01 0.02 -0.04 1.46 1.46 1x59A13 LYS 58 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1x59A13 LYS 58 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 1x59A13 LYS 58 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1x59A13 LYS 58 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1x59A13 LYS 58 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1x59A13 GLN 59 H 0.02 0.08 0.18 -0.55 8.47 8.20 1x59A13 GLN 59 HA 0.02 0.19 0.73 -0.75 4.36 4.54 1x59A13 GLN 59 HB2 0.01 0.11 -0.05 -0.04 2.15 2.18 1x59A13 GLN 59 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1x59A13 GLN 59 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1x59A13 GLN 59 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 1x59A13 GLN 59 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1x59A13 GLN 59 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1x59A13 LYS 60 H 0.03 0.13 0.18 -0.55 8.42 8.21 1x59A13 LYS 60 HA 0.06 0.15 0.59 -0.75 4.32 4.38 1x59A13 LYS 60 HB2 0.03 0.02 -0.27 -0.04 1.87 1.61 1x59A13 LYS 60 HB3 0.03 0.02 -0.10 -0.04 1.79 1.70 1x59A13 LYS 60 HG2 0.07 0.04 0.02 -0.04 1.46 1.55 1x59A13 LYS 60 HG3 0.06 0.01 0.12 -0.04 1.46 1.60 1x59A13 LYS 60 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1x59A13 LYS 60 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1x59A13 LYS 60 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1x59A13 LYS 60 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1x59A13 PHE 61 H 0.19 0.15 0.07 -0.55 8.34 8.20 1x59A13 PHE 61 HA 0.00 0.02 0.41 -0.75 4.62 4.30 1x59A13 PHE 61 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1x59A13 PHE 61 HB3 0.00 0.01 0.19 -0.04 3.06 3.22 1x59A13 PHE 61 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1x59A13 PHE 61 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1x59A13 PHE 61 HZ 0.00 0.02 -0.04 -0.04 7.32 7.25 1x59A13 VAL 62 H -0.05 0.17 0.09 -0.55 8.24 7.91 1x59A13 VAL 62 HA -0.26 0.14 0.66 -0.75 4.13 3.91 1x59A13 VAL 62 HB -0.04 -0.02 0.15 -0.04 2.12 2.17 1x59A13 VAL 62 HG13 -0.07 -0.01 0.05 -0.04 0.97 0.91 1x59A13 VAL 62 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.60 1x59A13 LEU 63 H -0.71 0.14 -0.04 -0.55 8.37 7.21 1x59A13 LEU 63 HA -0.10 0.17 0.84 -0.75 4.35 4.51 1x59A13 LEU 63 HB2 -0.02 -0.08 0.05 -0.04 1.64 1.56 1x59A13 LEU 63 HB3 -0.33 0.02 0.01 -0.04 1.64 1.29 1x59A13 LEU 63 HG -0.00 0.22 0.05 -0.04 1.64 1.87 1x59A13 LEU 63 HD13 0.03 -0.01 0.09 -0.04 0.93 1.00 1x59A13 LEU 63 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 1x59A13 LYS 64 H -0.05 0.29 0.21 -0.55 8.42 8.31 1x59A13 LYS 64 HA -0.08 0.10 0.74 -0.75 4.32 4.33 1x59A13 LYS 64 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.82 1x59A13 LYS 64 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.69 1x59A13 LYS 64 HG2 -0.07 0.06 -0.38 -0.04 1.46 1.03 1x59A13 LYS 64 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.30 1x59A13 LYS 64 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 1x59A13 LYS 64 HD3 -0.06 0.08 0.09 -0.04 1.68 1.75 1x59A13 LYS 64 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1x59A13 LYS 64 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1x59A13 THR 65 H -0.03 0.06 0.07 -0.55 8.28 7.83 1x59A13 THR 65 HA -0.01 0.01 0.36 -0.75 4.39 3.99 1x59A13 THR 65 HB -0.01 -0.05 -0.09 -0.04 4.32 4.14 1x59A13 THR 65 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 1x59A13 PRO 66 HA 0.05 0.12 0.63 -0.51 4.44 4.72 1x59A13 PRO 66 HB2 0.03 0.07 -0.01 -0.04 2.28 2.34 1x59A13 PRO 66 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 1x59A13 PRO 66 HG2 0.01 0.03 -0.02 -0.04 2.03 2.02 1x59A13 PRO 66 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1x59A13 PRO 66 HD2 0.01 0.10 0.22 -0.04 3.68 3.96 1x59A13 PRO 66 HD3 0.00 0.08 0.13 -0.04 3.65 3.82 1x59A13 LYS 67 H 0.06 0.20 0.15 -0.55 8.42 8.28 1x59A13 LYS 67 HA 0.03 0.17 0.73 -0.75 4.32 4.50 1x59A13 LYS 67 HB2 0.06 0.08 -0.25 -0.04 1.87 1.73 1x59A13 LYS 67 HB3 0.07 -0.01 -0.09 -0.04 1.79 1.73 1x59A13 LYS 67 HG2 0.03 -0.10 0.11 -0.04 1.46 1.46 1x59A13 LYS 67 HG3 0.04 0.02 -0.02 -0.04 1.46 1.45 1x59A13 LYS 67 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 1x59A13 LYS 67 HD3 0.02 0.08 -0.35 -0.04 1.68 1.38 1x59A13 LYS 67 HE2 0.01 -0.09 0.06 -0.04 2.99 2.94 1x59A13 LYS 67 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1x59A13 SER 68 H 0.02 0.16 0.08 -0.55 8.46 8.16 1x59A13 SER 68 HA 0.01 0.07 0.57 -0.75 4.49 4.39 1x59A13 SER 68 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 1x59A13 SER 68 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 1x59A13 GLY 69 H 0.01 0.26 0.15 -0.55 8.43 8.30 1x59A13 GLY 69 HA2 -0.01 0.16 0.65 -0.51 4.01 4.31 1x59A13 GLY 69 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1x59A13 PRO 70 HA -0.00 0.08 0.59 -0.51 4.44 4.60 1x59A13 PRO 70 HB2 -0.00 0.01 0.09 -0.04 2.28 2.34 1x59A13 PRO 70 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 1x59A13 PRO 70 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 1x59A13 PRO 70 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1x59A13 PRO 70 HD2 -0.01 0.16 0.13 -0.04 3.68 3.92 1x59A13 PRO 70 HD3 -0.00 0.08 -0.33 -0.04 3.65 3.36 1x59A13 SER 71 H -0.00 0.45 0.08 -0.55 8.46 8.44 1x59A13 SER 71 HA -0.01 0.03 0.44 -0.75 4.49 4.20 1x59A13 SER 71 HB2 -0.02 0.09 -0.23 -0.04 3.95 3.74 1x59A13 SER 71 HB3 -0.02 0.02 0.00 -0.04 3.93 3.90 1x59A13 SER 72 H -0.01 0.05 0.11 -0.55 8.46 8.07 1x59A13 SER 72 HA -0.00 0.19 0.81 -0.75 4.49 4.73 1x59A13 SER 72 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 1x59A13 SER 72 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1x59A13 GLY 73 H -0.00 0.20 0.08 -0.55 8.43 8.16 1x59A13 GLY 73 HA2 -0.00 0.15 0.29 -0.51 4.01 3.93 1x59A13 GLY 73 HA3 -0.00 0.11 0.15 -0.51 4.01 3.76