============================================================================= 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 14.886 4.483 9.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x59A3 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.59 1x59A3 GLY 1 HA3 0.00 -0.01 0.19 -0.51 4.01 3.68 1x59A3 SER 2 H 0.00 0.11 -0.08 -0.55 8.46 7.95 1x59A3 SER 2 HA 0.00 0.11 0.49 -0.75 4.49 4.34 1x59A3 SER 2 HB2 0.00 0.12 -0.29 -0.04 3.95 3.75 1x59A3 SER 2 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1x59A3 SER 3 H 0.00 0.18 -0.05 -0.55 8.46 8.04 1x59A3 SER 3 HA 0.00 0.11 0.66 -0.75 4.49 4.50 1x59A3 SER 3 HB2 0.00 0.01 0.18 -0.04 3.95 4.10 1x59A3 SER 3 HB3 0.00 0.02 0.13 -0.04 3.93 4.05 1x59A3 GLY 4 H 0.00 0.69 0.06 -0.55 8.43 8.64 1x59A3 GLY 4 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 1x59A3 GLY 4 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 1x59A3 SER 5 H 0.00 0.14 0.12 -0.55 8.46 8.18 1x59A3 SER 5 HA 0.00 0.03 0.34 -0.75 4.49 4.12 1x59A3 SER 5 HB2 0.00 0.03 0.17 -0.04 3.95 4.10 1x59A3 SER 5 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1x59A3 SER 6 H 0.00 0.20 -0.04 -0.55 8.46 8.08 1x59A3 SER 6 HA 0.00 0.09 0.54 -0.75 4.49 4.36 1x59A3 SER 6 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.87 1x59A3 SER 6 HB3 0.00 -0.13 0.07 -0.04 3.93 3.83 1x59A3 GLY 7 H 0.00 0.13 0.03 -0.55 8.43 8.04 1x59A3 GLY 7 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1x59A3 GLY 7 HA3 0.00 0.21 0.69 -0.51 4.01 4.40 1x59A3 MET 8 H 0.00 0.23 0.20 -0.55 8.47 8.35 1x59A3 MET 8 HA 0.00 0.15 0.38 -0.75 4.52 4.30 1x59A3 MET 8 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 1x59A3 MET 8 HB3 0.00 0.08 0.09 -0.04 2.03 2.15 1x59A3 MET 8 HG2 0.00 0.08 0.07 -0.04 2.63 2.74 1x59A3 MET 8 HG3 0.00 -0.12 0.14 -0.04 2.56 2.54 1x59A3 MET 8 HE3 0.00 0.02 0.04 -0.04 2.10 2.12 1x59A3 ALA 9 H 0.00 0.07 -0.09 -0.55 8.40 7.83 1x59A3 ALA 9 HA 0.00 0.14 0.57 -0.75 4.34 4.29 1x59A3 ALA 9 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1x59A3 GLU 10 H 0.00 0.02 -0.22 -0.55 8.60 7.85 1x59A3 GLU 10 HA 0.00 0.07 0.40 -0.75 4.29 4.01 1x59A3 GLU 10 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 1x59A3 GLU 10 HB3 0.00 0.11 -0.02 -0.04 1.99 2.03 1x59A3 GLU 10 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1x59A3 GLU 10 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1x59A3 ARG 11 H 0.00 0.47 -0.11 -0.55 8.46 8.27 1x59A3 ARG 11 HA 0.00 0.09 0.34 -0.75 4.34 4.01 1x59A3 ARG 11 HB2 0.00 0.04 0.12 -0.04 1.90 2.01 1x59A3 ARG 11 HB3 0.00 0.03 0.07 -0.04 1.80 1.86 1x59A3 ARG 11 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 1x59A3 ARG 11 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 1x59A3 ARG 11 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1x59A3 ARG 11 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1x59A3 ALA 12 H 0.00 0.50 -0.13 -0.55 8.40 8.22 1x59A3 ALA 12 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1x59A3 ALA 12 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1x59A3 ALA 13 H 0.00 0.53 -0.18 -0.55 8.40 8.20 1x59A3 ALA 13 HA -0.00 0.00 0.46 -0.75 4.34 4.05 1x59A3 ALA 13 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1x59A3 LEU 14 H 0.00 0.50 -0.25 -0.55 8.37 8.07 1x59A3 LEU 14 HA -0.00 0.05 0.71 -0.75 4.35 4.36 1x59A3 LEU 14 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 1x59A3 LEU 14 HB3 0.00 0.01 -0.02 -0.04 1.64 1.59 1x59A3 LEU 14 HG 0.00 -0.03 -0.04 -0.04 1.64 1.52 1x59A3 LEU 14 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1x59A3 LEU 14 HD23 0.00 -0.01 0.04 -0.04 0.89 0.87 1x59A3 GLU 15 H -0.00 0.63 0.09 -0.55 8.60 8.77 1x59A3 GLU 15 HA -0.00 0.03 0.60 -0.75 4.29 4.16 1x59A3 GLU 15 HB2 -0.00 0.08 0.25 -0.04 2.09 2.38 1x59A3 GLU 15 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1x59A3 GLU 15 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 1x59A3 GLU 15 HG3 -0.00 -0.06 -0.06 -0.04 2.34 2.19 1x59A3 GLU 16 H -0.00 0.61 -0.14 -0.55 8.60 8.52 1x59A3 GLU 16 HA -0.00 -0.02 0.42 -0.75 4.29 3.94 1x59A3 GLU 16 HB2 -0.00 0.17 0.18 -0.04 2.09 2.40 1x59A3 GLU 16 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1x59A3 GLU 16 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1x59A3 GLU 16 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1x59A3 LEU 17 H -0.00 0.31 -0.26 -0.55 8.37 7.87 1x59A3 LEU 17 HA -0.00 -0.01 0.41 -0.75 4.35 4.00 1x59A3 LEU 17 HB2 -0.00 0.12 0.21 -0.04 1.64 1.93 1x59A3 LEU 17 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 1x59A3 LEU 17 HG -0.00 0.15 0.14 -0.04 1.64 1.89 1x59A3 LEU 17 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1x59A3 LEU 17 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1x59A3 VAL 18 H -0.00 0.60 -0.14 -0.55 8.24 8.15 1x59A3 VAL 18 HA -0.00 0.02 0.50 -0.75 4.13 3.90 1x59A3 VAL 18 HB -0.00 0.09 0.21 -0.04 2.12 2.38 1x59A3 VAL 18 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1x59A3 VAL 18 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.93 1x59A3 LYS 19 H -0.00 0.74 -0.02 -0.55 8.42 8.59 1x59A3 LYS 19 HA -0.00 -0.01 0.38 -0.75 4.32 3.93 1x59A3 LYS 19 HB2 -0.00 0.11 0.13 -0.04 1.87 2.07 1x59A3 LYS 19 HB3 -0.00 0.02 0.18 -0.04 1.79 1.95 1x59A3 LYS 19 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 1x59A3 LYS 19 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.42 1x59A3 LYS 19 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1x59A3 LYS 19 HD3 -0.00 -0.03 -0.16 -0.04 1.68 1.44 1x59A3 LYS 19 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1x59A3 LYS 19 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1x59A3 LEU 20 H -0.00 0.77 0.03 -0.55 8.37 8.63 1x59A3 LEU 20 HA -0.00 -0.03 0.46 -0.75 4.35 4.03 1x59A3 LEU 20 HB2 -0.00 0.19 0.14 -0.04 1.64 1.93 1x59A3 LEU 20 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 1x59A3 LEU 20 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1x59A3 LEU 20 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1x59A3 LEU 20 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1x59A3 GLN 21 H -0.00 0.65 -0.13 -0.55 8.47 8.44 1x59A3 GLN 21 HA -0.00 -0.03 0.51 -0.75 4.36 4.08 1x59A3 GLN 21 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1x59A3 GLN 21 HB3 -0.00 0.08 0.22 -0.04 2.02 2.27 1x59A3 GLN 21 HG2 -0.00 0.00 -0.04 -0.04 2.40 2.32 1x59A3 GLN 21 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 1x59A3 GLN 21 HE21 -0.00 0.41 0.18 -0.04 6.97 7.51 1x59A3 GLN 21 HE22 -0.00 -0.08 0.04 -0.04 7.69 7.61 1x59A3 GLY 22 H -0.00 0.75 -0.08 -0.55 8.43 8.55 1x59A3 GLY 22 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.93 1x59A3 GLY 22 HA3 -0.00 0.09 0.33 -0.51 4.01 3.91 1x59A3 GLU 23 H -0.00 0.68 0.01 -0.55 8.60 8.74 1x59A3 GLU 23 HA -0.00 -0.00 0.44 -0.75 4.29 3.97 1x59A3 GLU 23 HB2 -0.00 0.09 0.26 -0.04 2.09 2.40 1x59A3 GLU 23 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1x59A3 GLU 23 HG2 -0.00 0.04 0.09 -0.04 2.34 2.42 1x59A3 GLU 23 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1x59A3 ARG 24 H -0.00 0.74 -0.08 -0.55 8.46 8.57 1x59A3 ARG 24 HA -0.00 -0.04 0.34 -0.75 4.34 3.89 1x59A3 ARG 24 HB2 -0.00 0.13 0.18 -0.04 1.90 2.17 1x59A3 ARG 24 HB3 -0.00 0.11 0.19 -0.04 1.80 2.06 1x59A3 ARG 24 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.50 1x59A3 ARG 24 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 1x59A3 ARG 24 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1x59A3 ARG 24 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 1x59A3 VAL 25 H -0.00 0.71 -0.13 -0.55 8.24 8.26 1x59A3 VAL 25 HA -0.00 -0.07 0.48 -0.75 4.13 3.79 1x59A3 VAL 25 HB -0.00 0.19 0.21 -0.04 2.12 2.47 1x59A3 VAL 25 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.81 1x59A3 VAL 25 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1x59A3 ARG 26 H -0.00 0.63 -0.09 -0.55 8.46 8.44 1x59A3 ARG 26 HA -0.00 -0.02 0.43 -0.75 4.34 3.98 1x59A3 ARG 26 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 1x59A3 ARG 26 HB3 -0.00 0.14 0.22 -0.04 1.80 2.11 1x59A3 ARG 26 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1x59A3 ARG 26 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.66 1x59A3 ARG 26 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 1x59A3 ARG 26 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1x59A3 GLY 27 H -0.00 0.60 -0.20 -0.55 8.43 8.28 1x59A3 GLY 27 HA2 -0.00 0.03 0.59 -0.51 4.01 4.12 1x59A3 GLY 27 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1x59A3 LEU 28 H -0.00 0.82 0.11 -0.55 8.37 8.75 1x59A3 LEU 28 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 1x59A3 LEU 28 HB2 -0.00 0.13 0.21 -0.04 1.64 1.94 1x59A3 LEU 28 HB3 -0.00 -0.10 -0.03 -0.04 1.64 1.47 1x59A3 LEU 28 HG -0.00 0.14 0.04 -0.04 1.64 1.77 1x59A3 LEU 28 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 1x59A3 LEU 28 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1x59A3 LYS 29 H -0.00 0.63 -0.16 -0.55 8.42 8.33 1x59A3 LYS 29 HA -0.00 0.00 0.46 -0.75 4.32 4.02 1x59A3 LYS 29 HB2 -0.00 0.15 0.14 -0.04 1.87 2.12 1x59A3 LYS 29 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.75 1x59A3 LYS 29 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.37 1x59A3 LYS 29 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1x59A3 LYS 29 HD2 -0.00 0.09 -0.18 -0.04 1.69 1.56 1x59A3 LYS 29 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1x59A3 LYS 29 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1x59A3 LYS 29 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1x59A3 GLN 30 H -0.00 0.34 -0.21 -0.55 8.47 8.06 1x59A3 GLN 30 HA -0.00 -0.00 0.41 -0.75 4.36 4.01 1x59A3 GLN 30 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.24 1x59A3 GLN 30 HB3 -0.00 0.12 0.23 -0.04 2.02 2.32 1x59A3 GLN 30 HG2 -0.00 0.02 -0.25 -0.04 2.40 2.14 1x59A3 GLN 30 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 1x59A3 GLN 30 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 1x59A3 GLN 30 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1x59A3 GLN 31 H -0.00 0.49 -0.21 -0.55 8.47 8.20 1x59A3 GLN 31 HA -0.00 0.02 0.35 -0.75 4.36 3.97 1x59A3 GLN 31 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.11 1x59A3 GLN 31 HB3 -0.00 0.11 0.05 -0.04 2.02 2.13 1x59A3 GLN 31 HG2 -0.00 0.09 0.03 -0.04 2.40 2.48 1x59A3 GLN 31 HG3 -0.00 0.00 -0.29 -0.04 2.39 2.06 1x59A3 GLN 31 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1x59A3 GLN 31 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1x59A3 LYS 32 H -0.00 0.37 -0.66 -0.55 8.42 7.57 1x59A3 LYS 32 HA -0.00 0.07 0.35 -0.75 4.32 3.98 1x59A3 LYS 32 HB2 -0.00 0.08 0.06 -0.04 1.87 1.97 1x59A3 LYS 32 HB3 -0.00 -0.12 0.21 -0.04 1.79 1.84 1x59A3 LYS 32 HG2 -0.00 0.01 0.09 -0.04 1.46 1.52 1x59A3 LYS 32 HG3 -0.00 0.15 -0.04 -0.04 1.46 1.53 1x59A3 LYS 32 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1x59A3 LYS 32 HD3 -0.00 -0.07 0.04 -0.04 1.68 1.60 1x59A3 LYS 32 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1x59A3 LYS 32 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 1x59A3 ALA 33 H -0.00 0.52 -0.01 -0.55 8.40 8.36 1x59A3 ALA 33 HA -0.00 0.09 0.66 -0.75 4.34 4.33 1x59A3 ALA 33 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.36 1x59A3 SER 34 H -0.00 0.09 0.11 -0.55 8.46 8.11 1x59A3 SER 34 HA -0.00 0.15 0.28 -0.75 4.49 4.17 1x59A3 SER 34 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.93 1x59A3 SER 34 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.92 1x59A3 ALA 35 H -0.00 0.18 0.18 -0.55 8.40 8.22 1x59A3 ALA 35 HA -0.00 0.16 0.42 -0.75 4.34 4.17 1x59A3 ALA 35 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 1x59A3 GLU 36 H -0.00 0.11 -0.06 -0.55 8.60 8.10 1x59A3 GLU 36 HA -0.00 0.11 0.38 -0.75 4.29 4.02 1x59A3 GLU 36 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 1x59A3 GLU 36 HB3 -0.00 0.07 -0.03 -0.04 1.99 2.00 1x59A3 GLU 36 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 1x59A3 GLU 36 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 1x59A3 LEU 37 H -0.00 0.06 -0.34 -0.55 8.37 7.54 1x59A3 LEU 37 HA -0.00 0.07 0.46 -0.75 4.35 4.13 1x59A3 LEU 37 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 1x59A3 LEU 37 HB3 -0.00 0.15 0.06 -0.04 1.64 1.81 1x59A3 LEU 37 HG -0.00 0.03 -0.26 -0.04 1.64 1.37 1x59A3 LEU 37 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1x59A3 LEU 37 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1x59A3 ILE 38 H -0.00 0.47 -0.22 -0.55 8.25 7.95 1x59A3 ILE 38 HA -0.00 0.02 0.37 -0.75 4.18 3.81 1x59A3 ILE 38 HB -0.00 0.09 0.12 -0.04 1.89 2.06 1x59A3 ILE 38 HG12 -0.00 -0.02 -0.06 -0.04 1.49 1.37 1x59A3 ILE 38 HG13 -0.00 -0.06 -0.13 -0.04 1.21 0.98 1x59A3 ILE 38 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1x59A3 ILE 38 HD13 -0.00 0.02 -0.29 -0.04 0.88 0.57 1x59A3 GLU 39 H -0.00 0.61 -0.09 -0.55 8.60 8.57 1x59A3 GLU 39 HA -0.00 0.03 0.48 -0.75 4.29 4.04 1x59A3 GLU 39 HB2 -0.00 0.07 0.17 -0.04 2.09 2.29 1x59A3 GLU 39 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.93 1x59A3 GLU 39 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 1x59A3 GLU 39 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.27 1x59A3 GLU 40 H -0.00 0.49 -0.23 -0.55 8.60 8.31 1x59A3 GLU 40 HA -0.00 0.03 0.54 -0.75 4.29 4.11 1x59A3 GLU 40 HB2 -0.00 0.14 0.24 -0.04 2.09 2.42 1x59A3 GLU 40 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1x59A3 GLU 40 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1x59A3 GLU 40 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1x59A3 GLU 41 H -0.00 0.66 -0.02 -0.55 8.60 8.70 1x59A3 GLU 41 HA -0.00 0.01 0.36 -0.75 4.29 3.91 1x59A3 GLU 41 HB2 -0.00 0.07 0.14 -0.04 2.09 2.26 1x59A3 GLU 41 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1x59A3 GLU 41 HG2 -0.00 0.08 0.07 -0.04 2.34 2.44 1x59A3 GLU 41 HG3 -0.00 -0.06 -0.08 -0.04 2.34 2.16 1x59A3 VAL 42 H -0.00 0.56 -0.23 -0.55 8.24 8.01 1x59A3 VAL 42 HA -0.01 0.04 0.57 -0.75 4.13 3.98 1x59A3 VAL 42 HB -0.01 0.08 0.18 -0.04 2.12 2.34 1x59A3 VAL 42 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.82 1x59A3 VAL 42 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 1x59A3 ALA 43 H -0.00 0.62 -0.01 -0.55 8.40 8.45 1x59A3 ALA 43 HA -0.01 -0.00 0.48 -0.75 4.34 4.06 1x59A3 ALA 43 HB3 -0.00 0.03 0.17 -0.04 1.41 1.57 1x59A3 LYS 44 H -0.00 0.67 -0.13 -0.55 8.42 8.41 1x59A3 LYS 44 HA -0.00 0.00 0.39 -0.75 4.32 3.96 1x59A3 LYS 44 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 1x59A3 LYS 44 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1x59A3 LYS 44 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1x59A3 LYS 44 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 1x59A3 LYS 44 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 1x59A3 LYS 44 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1x59A3 LYS 44 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1x59A3 LYS 44 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1x59A3 LEU 45 H -0.00 0.41 -0.29 -0.55 8.37 7.94 1x59A3 LEU 45 HA -0.00 0.01 0.57 -0.75 4.35 4.17 1x59A3 LEU 45 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 1x59A3 LEU 45 HB3 -0.01 0.11 0.28 -0.04 1.64 1.98 1x59A3 LEU 45 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1x59A3 LEU 45 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.90 1x59A3 LEU 45 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1x59A3 LEU 46 H -0.01 0.74 -0.03 -0.55 8.37 8.52 1x59A3 LEU 46 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 1x59A3 LEU 46 HB2 -0.01 0.11 0.25 -0.04 1.64 1.94 1x59A3 LEU 46 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 1x59A3 LEU 46 HG -0.01 0.11 0.06 -0.04 1.64 1.75 1x59A3 LEU 46 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1x59A3 LEU 46 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1x59A3 LYS 47 H -0.00 0.67 -0.01 -0.55 8.42 8.52 1x59A3 LYS 47 HA 0.00 0.03 0.39 -0.75 4.32 3.98 1x59A3 LYS 47 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1x59A3 LYS 47 HB3 0.00 -0.01 0.08 -0.04 1.79 1.83 1x59A3 LYS 47 HG2 -0.00 0.11 0.06 -0.04 1.46 1.59 1x59A3 LYS 47 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.25 1x59A3 LYS 47 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1x59A3 LYS 47 HD3 0.00 0.01 -0.15 -0.04 1.68 1.50 1x59A3 LYS 47 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.86 1x59A3 LYS 47 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1x59A3 LEU 48 H -0.00 0.29 -0.49 -0.55 8.37 7.63 1x59A3 LEU 48 HA 0.00 0.01 0.57 -0.75 4.35 4.17 1x59A3 LEU 48 HB2 -0.00 0.20 0.25 -0.04 1.64 2.05 1x59A3 LEU 48 HB3 -0.00 -0.08 -0.01 -0.04 1.64 1.51 1x59A3 LEU 48 HG -0.00 0.05 0.08 -0.04 1.64 1.72 1x59A3 LEU 48 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1x59A3 LEU 48 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 1x59A3 LYS 49 H -0.00 0.64 0.01 -0.55 8.42 8.51 1x59A3 LYS 49 HA -0.00 -0.05 0.34 -0.75 4.32 3.85 1x59A3 LYS 49 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 1x59A3 LYS 49 HB3 -0.01 -0.03 -0.00 -0.04 1.79 1.71 1x59A3 LYS 49 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1x59A3 LYS 49 HG3 -0.01 0.19 0.11 -0.04 1.46 1.71 1x59A3 LYS 49 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1x59A3 LYS 49 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1x59A3 LYS 49 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1x59A3 LYS 49 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1x59A3 ALA 50 H -0.00 0.44 -0.28 -0.55 8.40 8.02 1x59A3 ALA 50 HA 0.00 0.20 0.38 -0.75 4.34 4.17 1x59A3 ALA 50 HB3 0.00 -0.00 0.07 -0.04 1.41 1.45 1x59A3 GLN 51 H 0.00 0.49 -0.41 -0.55 8.47 8.00 1x59A3 GLN 51 HA 0.00 0.07 0.70 -0.75 4.36 4.38 1x59A3 GLN 51 HB2 0.00 0.17 0.15 -0.04 2.15 2.43 1x59A3 GLN 51 HB3 0.00 -0.09 0.02 -0.04 2.02 1.91 1x59A3 GLN 51 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.31 1x59A3 GLN 51 HG3 0.00 0.13 -0.05 -0.04 2.39 2.44 1x59A3 GLN 51 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 1x59A3 GLN 51 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.57 1x59A3 LEU 52 H 0.00 0.27 -0.01 -0.55 8.37 8.09 1x59A3 LEU 52 HA 0.00 -0.03 0.67 -0.75 4.35 4.24 1x59A3 LEU 52 HB2 -0.00 0.16 0.21 -0.04 1.64 1.97 1x59A3 LEU 52 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.55 1x59A3 LEU 52 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 1x59A3 LEU 52 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1x59A3 LEU 52 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 1x59A3 GLY 53 H 0.00 0.69 0.08 -0.55 8.43 8.65 1x59A3 GLY 53 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1x59A3 GLY 53 HA3 0.00 0.01 0.23 -0.51 4.01 3.73 1x59A3 PRO 54 HA 0.01 0.03 0.56 -0.51 4.44 4.52 1x59A3 PRO 54 HB2 0.01 0.00 -0.08 -0.04 2.28 2.17 1x59A3 PRO 54 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1x59A3 PRO 54 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1x59A3 PRO 54 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1x59A3 PRO 54 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 1x59A3 PRO 54 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 1x59A3 ASP 55 H -0.01 0.02 0.20 -0.55 8.40 8.06 1x59A3 ASP 55 HA -0.01 0.21 0.73 -0.75 4.63 4.81 1x59A3 ASP 55 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 1x59A3 ASP 55 HB3 -0.03 -0.06 0.07 -0.04 2.70 2.64 1x59A3 GLU 56 H -0.02 -0.08 0.10 -0.55 8.60 8.05 1x59A3 GLU 56 HA -0.04 0.04 0.24 -0.75 4.29 3.78 1x59A3 GLU 56 HB2 -0.02 0.16 0.12 -0.04 2.09 2.31 1x59A3 GLU 56 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 1x59A3 GLU 56 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1x59A3 GLU 56 HG3 0.00 -0.04 -0.19 -0.04 2.34 2.08 1x59A3 SER 57 H -0.11 0.01 -0.06 -0.55 8.46 7.76 1x59A3 SER 57 HA -0.10 0.05 0.67 -0.75 4.49 4.36 1x59A3 SER 57 HB2 -0.20 0.25 -0.12 -0.04 3.95 3.83 1x59A3 SER 57 HB3 -0.11 -0.04 0.06 -0.04 3.93 3.79 1x59A3 LYS 58 H -0.09 0.14 0.16 -0.55 8.42 8.07 1x59A3 LYS 58 HA -0.12 0.06 0.76 -0.75 4.32 4.27 1x59A3 LYS 58 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.81 1x59A3 LYS 58 HB3 -0.03 0.04 0.11 -0.04 1.79 1.88 1x59A3 LYS 58 HG2 -0.04 -0.02 -0.10 -0.04 1.46 1.26 1x59A3 LYS 58 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 1x59A3 LYS 58 HD2 -0.04 0.11 0.14 -0.04 1.69 1.85 1x59A3 LYS 58 HD3 -0.05 -0.03 0.12 -0.04 1.68 1.68 1x59A3 LYS 58 HE2 -0.02 0.01 0.04 -0.04 2.99 2.97 1x59A3 LYS 58 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1x59A3 GLN 59 H -0.06 0.06 0.05 -0.55 8.47 7.97 1x59A3 GLN 59 HA 0.04 0.00 0.25 -0.75 4.36 3.89 1x59A3 GLN 59 HB2 -0.03 0.04 -0.28 -0.04 2.15 1.84 1x59A3 GLN 59 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 1x59A3 GLN 59 HG2 0.06 0.00 0.05 -0.04 2.40 2.48 1x59A3 GLN 59 HG3 0.02 0.03 0.01 -0.04 2.39 2.41 1x59A3 GLN 59 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1x59A3 GLN 59 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 1x59A3 LYS 60 H -0.00 0.07 0.08 -0.55 8.42 8.02 1x59A3 LYS 60 HA 0.00 0.01 0.27 -0.75 4.32 3.85 1x59A3 LYS 60 HB2 -0.05 -0.02 -0.09 -0.04 1.87 1.67 1x59A3 LYS 60 HB3 -0.09 0.07 -0.03 -0.04 1.79 1.71 1x59A3 LYS 60 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1x59A3 LYS 60 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.37 1x59A3 LYS 60 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1x59A3 LYS 60 HD3 -0.00 0.08 -0.26 -0.04 1.68 1.46 1x59A3 LYS 60 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.91 1x59A3 LYS 60 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x59A3 PHE 61 H 0.17 -0.02 -0.17 -0.55 8.34 7.77 1x59A3 PHE 61 HA 0.00 0.07 0.51 -0.75 4.62 4.44 1x59A3 PHE 61 HB2 0.00 -0.08 0.08 -0.04 3.15 3.11 1x59A3 PHE 61 HB3 0.00 0.12 0.01 -0.04 3.06 3.14 1x59A3 PHE 61 HD2 0.00 -0.04 -0.03 -0.04 7.28 7.17 1x59A3 PHE 61 HE2 0.00 -0.06 -0.00 -0.04 7.38 7.28 1x59A3 PHE 61 HZ 0.00 -0.02 0.01 -0.04 7.32 7.26 1x59A3 VAL 62 H 0.04 0.10 0.22 -0.55 8.24 8.06 1x59A3 VAL 62 HA 0.04 0.06 0.51 -0.75 4.13 3.98 1x59A3 VAL 62 HB 0.02 -0.01 0.02 -0.04 2.12 2.10 1x59A3 VAL 62 HG13 -0.01 0.02 0.06 -0.04 0.97 1.00 1x59A3 VAL 62 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.88 1x59A3 LEU 63 H 0.03 0.14 0.06 -0.55 8.37 8.06 1x59A3 LEU 63 HA 0.04 0.15 0.95 -0.75 4.35 4.74 1x59A3 LEU 63 HB2 0.04 0.01 -0.05 -0.04 1.64 1.60 1x59A3 LEU 63 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 1x59A3 LEU 63 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 1x59A3 LEU 63 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 1x59A3 LEU 63 HD23 0.04 0.03 -0.08 -0.04 0.89 0.83 1x59A3 LYS 64 H 0.03 0.19 0.07 -0.55 8.42 8.15 1x59A3 LYS 64 HA 0.02 0.06 0.54 -0.75 4.32 4.19 1x59A3 LYS 64 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 1x59A3 LYS 64 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1x59A3 LYS 64 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.29 1x59A3 LYS 64 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 1x59A3 LYS 64 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1x59A3 LYS 64 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1x59A3 LYS 64 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 1x59A3 LYS 64 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1x59A3 THR 65 H 0.01 0.27 0.18 -0.55 8.28 8.19 1x59A3 THR 65 HA 0.01 0.13 0.63 -0.75 4.39 4.39 1x59A3 THR 65 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1x59A3 THR 65 HG23 0.00 0.04 -0.00 -0.04 1.22 1.22 1x59A3 PRO 66 HA 0.00 0.08 0.46 -0.51 4.44 4.47 1x59A3 PRO 66 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1x59A3 PRO 66 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1x59A3 PRO 66 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 1x59A3 PRO 66 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1x59A3 PRO 66 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1x59A3 PRO 66 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 1x59A3 LYS 67 H 0.00 0.13 0.04 -0.55 8.42 8.04 1x59A3 LYS 67 HA 0.00 0.15 0.76 -0.75 4.32 4.47 1x59A3 LYS 67 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1x59A3 LYS 67 HB3 0.00 0.08 -0.10 -0.04 1.79 1.73 1x59A3 LYS 67 HG2 0.00 0.04 -0.01 -0.04 1.46 1.46 1x59A3 LYS 67 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 1x59A3 LYS 67 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1x59A3 LYS 67 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 1x59A3 LYS 67 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1x59A3 LYS 67 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1x59A3 SER 68 H 0.00 0.10 -0.03 -0.55 8.46 7.98 1x59A3 SER 68 HA 0.00 0.05 0.46 -0.75 4.49 4.25 1x59A3 SER 68 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 1x59A3 SER 68 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1x59A3 GLY 69 H 0.00 0.18 0.22 -0.55 8.43 8.29 1x59A3 GLY 69 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1x59A3 GLY 69 HA3 0.00 0.17 0.60 -0.51 4.01 4.27 1x59A3 PRO 70 HA 0.00 0.10 0.18 -0.51 4.44 4.20 1x59A3 PRO 70 HB2 0.00 0.02 0.14 -0.04 2.28 2.40 1x59A3 PRO 70 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1x59A3 PRO 70 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 1x59A3 PRO 70 HG3 0.00 0.04 0.06 -0.04 2.03 2.08 1x59A3 PRO 70 HD2 0.00 0.15 0.17 -0.04 3.68 3.95 1x59A3 PRO 70 HD3 0.00 0.11 0.18 -0.04 3.65 3.89 1x59A3 SER 71 H 0.00 0.29 -0.64 -0.55 8.46 7.57 1x59A3 SER 71 HA 0.00 -0.06 0.28 -0.75 4.49 3.96 1x59A3 SER 71 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 1x59A3 SER 71 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1x59A3 SER 72 H 0.00 0.07 0.17 -0.55 8.46 8.15 1x59A3 SER 72 HA 0.00 0.02 0.52 -0.75 4.49 4.28 1x59A3 SER 72 HB2 0.00 -0.00 0.03 -0.04 3.95 3.93 1x59A3 SER 72 HB3 0.00 0.03 0.13 -0.04 3.93 4.06 1x59A3 GLY 73 H 0.00 0.11 0.13 -0.55 8.43 8.12 1x59A3 GLY 73 HA2 0.00 0.04 0.14 -0.51 4.01 3.68 1x59A3 GLY 73 HA3 0.00 0.12 0.26 -0.51 4.01 3.88