============================================================================= 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 45 1.000 0.933 0.512 0.613 -99.200 -91.000 TYR 53 0.840 6.701 -9.931 -0.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyvA5 ALA 1 H 0.08 0.00 0.01 -0.55 8.40 7.95 1pyvA5 ALA 1 HA 0.04 -0.09 0.18 -0.75 4.34 3.71 1pyvA5 ALA 1 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1pyvA5 SER 2 H 0.08 0.18 -0.02 -0.55 8.46 8.15 1pyvA5 SER 2 HA -0.03 -0.04 0.44 -0.75 4.49 4.10 1pyvA5 SER 2 HB2 0.27 0.03 -0.19 -0.04 3.95 4.01 1pyvA5 SER 2 HB3 -0.35 -0.07 -0.04 -0.04 3.93 3.43 1pyvA5 ARG 3 H 0.01 -0.03 0.20 -0.55 8.46 8.09 1pyvA5 ARG 3 HA 0.13 0.32 0.92 -0.75 4.34 4.95 1pyvA5 ARG 3 HB2 0.06 0.09 -0.10 -0.04 1.90 1.91 1pyvA5 ARG 3 HB3 0.03 -0.03 0.09 -0.04 1.80 1.85 1pyvA5 ARG 3 HG2 0.05 -0.07 -0.05 -0.04 1.67 1.56 1pyvA5 ARG 3 HG3 0.05 0.09 0.02 -0.04 1.67 1.79 1pyvA5 ARG 3 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 1pyvA5 ARG 3 HD3 0.02 0.03 -0.07 -0.04 3.22 3.17 1pyvA5 ARG 4 H 0.00 0.13 0.22 -0.55 8.46 8.25 1pyvA5 ARG 4 HA 0.01 0.15 0.43 -0.75 4.34 4.18 1pyvA5 ARG 4 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.01 1pyvA5 ARG 4 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 1pyvA5 ARG 4 HG2 -0.00 0.03 0.10 -0.04 1.67 1.76 1pyvA5 ARG 4 HG3 0.00 0.01 0.08 -0.04 1.67 1.73 1pyvA5 ARG 4 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1pyvA5 ARG 4 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 1pyvA5 LEU 5 H -0.06 0.02 -0.20 -0.55 8.37 7.58 1pyvA5 LEU 5 HA -0.04 0.15 0.56 -0.75 4.35 4.27 1pyvA5 LEU 5 HB2 -0.20 0.09 0.01 -0.04 1.64 1.50 1pyvA5 LEU 5 HB3 -0.14 0.05 0.04 -0.04 1.64 1.55 1pyvA5 LEU 5 HG -0.35 -0.09 -0.13 -0.04 1.64 1.02 1pyvA5 LEU 5 HD13 -0.95 0.05 -0.06 -0.04 0.93 -0.06 1pyvA5 LEU 5 HD23 -0.16 -0.03 0.07 -0.04 0.89 0.72 1pyvA5 LEU 6 H 0.08 -0.01 -0.55 -0.55 8.37 7.34 1pyvA5 LEU 6 HA 0.35 0.11 0.39 -0.75 4.35 4.45 1pyvA5 LEU 6 HB2 0.49 -0.00 -0.07 -0.04 1.64 2.02 1pyvA5 LEU 6 HB3 0.17 0.11 0.11 -0.04 1.64 1.98 1pyvA5 LEU 6 HG 0.11 -0.03 0.06 -0.04 1.64 1.73 1pyvA5 LEU 6 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 1pyvA5 LEU 6 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1pyvA5 ALA 7 H 0.06 0.31 -0.35 -0.55 8.40 7.87 1pyvA5 ALA 7 HA 0.04 0.12 0.52 -0.75 4.34 4.26 1pyvA5 ALA 7 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1pyvA5 SER 8 H 0.02 0.39 0.04 -0.55 8.46 8.37 1pyvA5 SER 8 HA 0.01 0.03 0.36 -0.75 4.49 4.14 1pyvA5 SER 8 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1pyvA5 SER 8 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1pyvA5 LEU 9 H 0.06 0.31 -0.65 -0.55 8.37 7.53 1pyvA5 LEU 9 HA 0.05 0.01 0.43 -0.75 4.35 4.09 1pyvA5 LEU 9 HB2 0.15 0.07 0.12 -0.04 1.64 1.94 1pyvA5 LEU 9 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 1pyvA5 LEU 9 HG 0.06 -0.03 -0.00 -0.04 1.64 1.63 1pyvA5 LEU 9 HD13 0.25 -0.07 -0.06 -0.04 0.93 1.01 1pyvA5 LEU 9 HD23 0.07 -0.04 -0.15 -0.04 0.89 0.73 1pyvA5 LEU 10 H 0.05 0.35 -0.31 -0.55 8.37 7.91 1pyvA5 LEU 10 HA 0.02 0.06 0.55 -0.75 4.35 4.23 1pyvA5 LEU 10 HB2 0.02 0.04 0.16 -0.04 1.64 1.82 1pyvA5 LEU 10 HB3 0.03 0.07 0.36 -0.04 1.64 2.05 1pyvA5 LEU 10 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 1pyvA5 LEU 10 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1pyvA5 LEU 10 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1pyvA5 ARG 11 H 0.02 0.79 0.11 -0.55 8.46 8.83 1pyvA5 ARG 11 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1pyvA5 ARG 11 HB2 0.01 0.06 0.11 -0.04 1.90 2.05 1pyvA5 ARG 11 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1pyvA5 ARG 11 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1pyvA5 ARG 11 HG3 0.01 0.18 -0.14 -0.04 1.67 1.69 1pyvA5 ARG 11 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 1pyvA5 ARG 11 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1pyvA5 GLN 12 H 0.02 0.52 -0.28 -0.55 8.47 8.18 1pyvA5 GLN 12 HA 0.01 0.00 0.38 -0.75 4.36 4.00 1pyvA5 GLN 12 HB2 0.01 0.04 0.11 -0.04 2.15 2.28 1pyvA5 GLN 12 HB3 0.02 0.16 0.09 -0.04 2.02 2.24 1pyvA5 GLN 12 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1pyvA5 GLN 12 HG3 0.01 -0.08 -0.18 -0.04 2.39 2.09 1pyvA5 GLN 12 HE21 0.01 -0.08 0.23 -0.04 6.97 7.09 1pyvA5 GLN 12 HE22 0.01 0.05 0.06 -0.04 7.69 7.76 1pyvA5 SER 13 H 0.01 0.38 -0.44 -0.55 8.46 7.88 1pyvA5 SER 13 HA 0.01 -0.14 0.54 -0.75 4.49 4.14 1pyvA5 SER 13 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 1pyvA5 SER 13 HB3 0.01 0.14 0.22 -0.04 3.93 4.26 1pyvA5 ALA 14 H 0.01 0.39 -0.22 -0.55 8.40 8.02 1pyvA5 ALA 14 HA -0.00 0.09 0.60 -0.75 4.34 4.27 1pyvA5 ALA 14 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1pyvA5 GLN 15 H 0.00 0.72 0.16 -0.55 8.47 8.81 1pyvA5 GLN 15 HA 0.00 0.09 0.47 -0.75 4.36 4.16 1pyvA5 GLN 15 HB2 0.00 -0.03 -0.02 -0.04 2.15 2.06 1pyvA5 GLN 15 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1pyvA5 GLN 15 HG2 0.01 0.02 0.20 -0.04 2.40 2.59 1pyvA5 GLN 15 HG3 0.00 -0.09 -0.07 -0.04 2.39 2.19 1pyvA5 GLN 15 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1pyvA5 GLN 15 HE22 0.01 -0.04 -0.16 -0.04 7.69 7.46 1pyvA5 ARG 16 H 0.00 0.36 -0.35 -0.55 8.46 7.93 1pyvA5 ARG 16 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1pyvA5 ARG 16 HB2 0.00 -0.32 0.21 -0.04 1.90 1.76 1pyvA5 ARG 16 HB3 0.00 0.03 0.07 -0.04 1.80 1.87 1pyvA5 ARG 16 HG2 0.00 0.20 -0.97 -0.04 1.67 0.87 1pyvA5 ARG 16 HG3 0.00 0.20 -0.25 -0.04 1.67 1.57 1pyvA5 ARG 16 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1pyvA5 ARG 16 HD3 0.00 -0.16 0.03 -0.04 3.22 3.05 1pyvA5 GLY 17 H 0.00 0.14 -0.03 -0.55 8.43 7.99 1pyvA5 GLY 17 HA2 0.00 0.21 0.49 -0.51 4.01 4.20 1pyvA5 GLY 17 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1pyvA5 GLY 18 H 0.00 0.37 -0.48 -0.55 8.43 7.78 1pyvA5 GLY 18 HA2 0.00 0.05 0.24 -0.51 4.01 3.80 1pyvA5 GLY 18 HA3 0.00 0.21 0.84 -0.51 4.01 4.55 1pyvA5 GLY 19 H 0.00 0.15 -0.01 -0.55 8.43 8.03 1pyvA5 GLY 19 HA2 0.00 0.00 0.36 -0.51 4.01 3.87 1pyvA5 GLY 19 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1pyvA5 LEU 20 H 0.01 0.07 -0.03 -0.55 8.37 7.87 1pyvA5 LEU 20 HA 0.01 0.29 0.68 -0.75 4.35 4.58 1pyvA5 LEU 20 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1pyvA5 LEU 20 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 1pyvA5 LEU 20 HG 0.01 0.14 -0.18 -0.04 1.64 1.57 1pyvA5 LEU 20 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 1pyvA5 LEU 20 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1pyvA5 ILE 21 H 0.01 0.17 0.10 -0.55 8.25 7.97 1pyvA5 ILE 21 HA 0.01 0.01 0.46 -0.75 4.18 3.91 1pyvA5 ILE 21 HB 0.01 0.05 0.09 -0.04 1.89 1.99 1pyvA5 ILE 21 HG12 0.00 0.11 -0.23 -0.04 1.49 1.33 1pyvA5 ILE 21 HG13 0.01 0.06 0.01 -0.04 1.21 1.25 1pyvA5 ILE 21 HG23 0.02 -0.01 0.01 -0.04 0.93 0.90 1pyvA5 ILE 21 HD13 0.01 -0.00 0.05 -0.04 0.88 0.89 1pyvA5 SER 22 H 0.00 -0.11 -0.76 -0.55 8.46 7.05 1pyvA5 SER 22 HA 0.00 0.11 0.26 -0.75 4.49 4.10 1pyvA5 SER 22 HB2 0.00 0.09 -0.14 -0.04 3.95 3.86 1pyvA5 SER 22 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 1pyvA5 ARG 23 H 0.00 0.14 -0.08 -0.55 8.46 7.97 1pyvA5 ARG 23 HA 0.00 0.24 0.67 -0.75 4.34 4.50 1pyvA5 ARG 23 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 1pyvA5 ARG 23 HB3 0.00 0.07 -0.15 -0.04 1.80 1.68 1pyvA5 ARG 23 HG2 0.00 -0.06 -0.07 -0.04 1.67 1.49 1pyvA5 ARG 23 HG3 0.00 0.03 -0.18 -0.04 1.67 1.48 1pyvA5 ARG 23 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 1pyvA5 ARG 23 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 1pyvA5 SER 24 H 0.00 0.17 -0.12 -0.55 8.46 7.97 1pyvA5 SER 24 HA 0.00 0.21 0.68 -0.75 4.49 4.64 1pyvA5 SER 24 HB2 0.01 0.29 0.29 -0.04 3.95 4.50 1pyvA5 SER 24 HB3 0.01 -0.08 0.20 -0.04 3.93 4.01 1pyvA5 LEU 25 H 0.01 0.30 0.13 -0.55 8.37 8.26 1pyvA5 LEU 25 HA 0.01 0.16 0.53 -0.75 4.35 4.30 1pyvA5 LEU 25 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 1pyvA5 LEU 25 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1pyvA5 LEU 25 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 1pyvA5 LEU 25 HD13 0.01 -0.07 0.10 -0.04 0.93 0.93 1pyvA5 LEU 25 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1pyvA5 GLY 26 H 0.01 0.06 -0.58 -0.55 8.43 7.36 1pyvA5 GLY 26 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 1pyvA5 GLY 26 HA3 0.00 0.23 0.17 -0.51 4.01 3.90 1pyvA5 ASN 27 H 0.00 0.27 -0.86 -0.55 8.53 7.40 1pyvA5 ASN 27 HA 0.00 0.17 0.53 -0.75 4.76 4.71 1pyvA5 ASN 27 HB2 0.00 0.31 0.06 -0.04 2.88 3.22 1pyvA5 ASN 27 HB3 0.00 -0.06 -0.06 -0.04 2.79 2.64 1pyvA5 ASN 27 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 1pyvA5 ASN 27 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1pyvA5 SER 28 H 0.00 0.41 -0.33 -0.55 8.46 8.00 1pyvA5 SER 28 HA 0.00 0.16 0.62 -0.75 4.49 4.52 1pyvA5 SER 28 HB2 0.01 -0.18 -0.38 -0.04 3.95 3.35 1pyvA5 SER 28 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1pyvA5 ILE 29 H 0.00 0.25 -0.03 -0.55 8.25 7.92 1pyvA5 ILE 29 HA 0.00 -0.02 0.30 -0.75 4.18 3.71 1pyvA5 ILE 29 HB 0.00 0.05 0.10 -0.04 1.89 2.00 1pyvA5 ILE 29 HG12 0.00 -0.10 -0.05 -0.04 1.49 1.29 1pyvA5 ILE 29 HG13 -0.00 0.16 -0.02 -0.04 1.21 1.31 1pyvA5 ILE 29 HG23 -0.00 0.03 -0.16 -0.04 0.93 0.76 1pyvA5 ILE 29 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1pyvA5 PRO 30 HA -0.00 0.12 0.51 -0.51 4.44 4.56 1pyvA5 PRO 30 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 1pyvA5 PRO 30 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1pyvA5 PRO 30 HG2 0.00 0.05 -0.04 -0.04 2.03 2.00 1pyvA5 PRO 30 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1pyvA5 PRO 30 HD2 0.00 -0.26 -1.12 -0.04 3.68 2.27 1pyvA5 PRO 30 HD3 0.00 0.18 -0.02 -0.04 3.65 3.77 1pyvA5 LYS 31 H 0.00 0.10 -0.61 -0.55 8.42 7.35 1pyvA5 LYS 31 HA 0.00 0.14 0.68 -0.75 4.32 4.39 1pyvA5 LYS 31 HB2 0.00 0.02 0.33 -0.04 1.87 2.19 1pyvA5 LYS 31 HB3 0.00 -0.10 0.22 -0.04 1.79 1.88 1pyvA5 LYS 31 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 1pyvA5 LYS 31 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 1pyvA5 LYS 31 HD2 0.00 0.11 0.05 -0.04 1.69 1.81 1pyvA5 LYS 31 HD3 0.00 -0.10 0.03 -0.04 1.68 1.57 1pyvA5 LYS 31 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1pyvA5 LYS 31 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1pyvA5 SER 32 H 0.00 0.22 -0.83 -0.55 8.46 7.30 1pyvA5 SER 32 HA -0.00 0.08 0.25 -0.75 4.49 4.06 1pyvA5 SER 32 HB2 0.00 -0.01 -0.29 -0.04 3.95 3.61 1pyvA5 SER 32 HB3 0.00 0.07 0.24 -0.04 3.93 4.21 1pyvA5 ALA 33 H 0.00 0.34 -0.33 -0.55 8.40 7.86 1pyvA5 ALA 33 HA 0.01 -0.15 -0.20 -0.75 4.34 3.24 1pyvA5 ALA 33 HB3 0.01 0.00 -0.16 -0.04 1.41 1.22 1pyvA5 SER 34 H 0.00 0.21 -1.02 -0.55 8.46 7.11 1pyvA5 SER 34 HA 0.00 0.12 0.25 -0.75 4.49 4.11 1pyvA5 SER 34 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1pyvA5 SER 34 HB3 0.00 -0.10 -0.07 -0.04 3.93 3.72 1pyvA5 ARG 35 H 0.01 0.00 -0.38 -0.55 8.46 7.54 1pyvA5 ARG 35 HA 0.01 0.18 0.83 -0.75 4.34 4.60 1pyvA5 ARG 35 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 1pyvA5 ARG 35 HB3 0.01 -0.06 0.07 -0.04 1.80 1.77 1pyvA5 ARG 35 HG2 0.00 0.06 -0.04 -0.04 1.67 1.66 1pyvA5 ARG 35 HG3 0.00 0.04 -0.08 -0.04 1.67 1.60 1pyvA5 ARG 35 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1pyvA5 ARG 35 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.09 1pyvA5 ALA 36 H 0.01 0.37 -0.10 -0.55 8.40 8.13 1pyvA5 ALA 36 HA 0.01 -0.00 0.68 -0.75 4.34 4.27 1pyvA5 ALA 36 HB3 0.01 0.11 -0.02 -0.04 1.41 1.47 1pyvA5 SER 37 H 0.01 0.01 -0.08 -0.55 8.46 7.85 1pyvA5 SER 37 HA 0.01 0.12 0.47 -0.75 4.49 4.34 1pyvA5 SER 37 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1pyvA5 SER 37 HB3 0.01 0.26 -0.02 -0.04 3.93 4.14 1pyvA5 SER 38 H 0.01 0.16 0.02 -0.55 8.46 8.10 1pyvA5 SER 38 HA 0.01 0.19 0.64 -0.75 4.49 4.57 1pyvA5 SER 38 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 1pyvA5 SER 38 HB3 0.01 0.04 0.18 -0.04 3.93 4.11 1pyvA5 ARG 39 H 0.01 0.44 0.14 -0.55 8.46 8.49 1pyvA5 ARG 39 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1pyvA5 ARG 39 HB2 0.01 0.02 -0.36 -0.04 1.90 1.53 1pyvA5 ARG 39 HB3 0.01 0.06 0.27 -0.04 1.80 2.10 1pyvA5 ARG 39 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 1pyvA5 ARG 39 HG3 0.01 -0.06 0.09 -0.04 1.67 1.67 1pyvA5 ARG 39 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1pyvA5 ARG 39 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 1pyvA5 ALA 40 H 0.02 0.07 -0.41 -0.55 8.40 7.53 1pyvA5 ALA 40 HA 0.02 0.22 0.82 -0.75 4.34 4.65 1pyvA5 ALA 40 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.34 1pyvA5 SER 41 H 0.02 0.05 -0.06 -0.55 8.46 7.93 1pyvA5 SER 41 HA 0.04 0.21 0.47 -0.75 4.49 4.45 1pyvA5 SER 41 HB2 0.01 -0.05 0.11 -0.04 3.95 3.99 1pyvA5 SER 41 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 1pyvA5 PRO 42 HA 0.02 0.16 0.48 -0.51 4.44 4.59 1pyvA5 PRO 42 HB2 0.01 0.08 -0.08 -0.04 2.28 2.25 1pyvA5 PRO 42 HB3 -0.01 0.07 0.04 -0.04 2.02 2.07 1pyvA5 PRO 42 HG2 0.01 0.12 -0.04 -0.04 2.03 2.08 1pyvA5 PRO 42 HG3 0.00 0.10 0.02 -0.04 2.03 2.11 1pyvA5 PRO 42 HD2 0.02 -0.06 -0.24 -0.04 3.68 3.37 1pyvA5 PRO 42 HD3 0.01 0.15 0.11 -0.04 3.65 3.89 1pyvA5 LYS 43 H 0.05 0.08 -0.43 -0.55 8.42 7.56 1pyvA5 LYS 43 HA 0.08 0.17 0.58 -0.75 4.32 4.40 1pyvA5 LYS 43 HB2 0.04 0.04 0.02 -0.04 1.87 1.92 1pyvA5 LYS 43 HB3 0.03 0.12 0.08 -0.04 1.79 1.99 1pyvA5 LYS 43 HG2 0.04 -0.07 -0.06 -0.04 1.46 1.32 1pyvA5 LYS 43 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1pyvA5 LYS 43 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.53 1pyvA5 LYS 43 HD3 0.02 0.09 0.00 -0.04 1.68 1.76 1pyvA5 LYS 43 HE2 0.03 -0.12 -0.74 -0.04 2.99 2.13 1pyvA5 LYS 43 HE3 0.02 -0.01 -0.16 -0.04 2.99 2.79 1pyvA5 GLY 44 H 0.06 0.18 -0.58 -0.55 8.43 7.54 1pyvA5 GLY 44 HA2 0.04 -0.01 0.39 -0.51 4.01 3.91 1pyvA5 GLY 44 HA3 0.05 0.29 0.36 -0.51 4.01 4.20 1pyvA5 PHE 45 H 0.21 0.30 -0.47 -0.55 8.34 7.83 1pyvA5 PHE 45 HA 0.01 0.07 0.30 -0.75 4.62 4.25 1pyvA5 PHE 45 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 1pyvA5 PHE 45 HB3 0.01 0.16 -0.04 -0.04 3.06 3.14 1pyvA5 PHE 45 HD2 0.01 0.05 -0.16 -0.04 7.28 7.15 1pyvA5 PHE 45 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 1pyvA5 PHE 45 HZ 0.02 0.15 -0.11 -0.04 7.32 7.34 1pyvA5 LEU 46 H 0.14 0.32 -0.58 -0.55 8.37 7.70 1pyvA5 LEU 46 HA -0.24 0.10 0.63 -0.75 4.35 4.09 1pyvA5 LEU 46 HB2 0.17 -0.04 0.03 -0.04 1.64 1.76 1pyvA5 LEU 46 HB3 0.06 0.13 0.09 -0.04 1.64 1.87 1pyvA5 LEU 46 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 1pyvA5 LEU 46 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1pyvA5 LEU 46 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.63 1pyvA5 LEU 47 H 0.01 0.37 -0.01 -0.55 8.37 8.19 1pyvA5 LEU 47 HA -0.01 0.09 0.52 -0.75 4.35 4.19 1pyvA5 LEU 47 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1pyvA5 LEU 47 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1pyvA5 LEU 47 HG 0.01 -0.03 -0.19 -0.04 1.64 1.39 1pyvA5 LEU 47 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1pyvA5 LEU 47 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 1pyvA5 ASN 48 H -0.05 0.79 -0.11 -0.55 8.53 8.62 1pyvA5 ASN 48 HA -0.03 0.06 0.40 -0.75 4.76 4.44 1pyvA5 ASN 48 HB2 -0.03 0.13 0.04 -0.04 2.88 2.98 1pyvA5 ASN 48 HB3 -0.09 0.03 -0.09 -0.04 2.79 2.60 1pyvA5 ASN 48 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.90 1pyvA5 ASN 48 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 1pyvA5 ARG 49 H -0.16 0.24 -0.46 -0.55 8.46 7.53 1pyvA5 ARG 49 HA -0.08 0.05 0.47 -0.75 4.34 4.03 1pyvA5 ARG 49 HB2 -0.26 0.11 0.19 -0.04 1.90 1.91 1pyvA5 ARG 49 HB3 -0.05 0.02 -0.04 -0.04 1.80 1.69 1pyvA5 ARG 49 HG2 -0.10 -0.03 0.07 -0.04 1.67 1.57 1pyvA5 ARG 49 HG3 -0.35 0.03 0.06 -0.04 1.67 1.37 1pyvA5 ARG 49 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1pyvA5 ARG 49 HD3 0.15 -0.00 0.01 -0.04 3.22 3.34 1pyvA5 ALA 50 H -0.04 0.25 -0.38 -0.55 8.40 7.69 1pyvA5 ALA 50 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1pyvA5 ALA 50 HB3 -0.01 0.04 0.11 -0.04 1.41 1.52 1pyvA5 VAL 51 H -0.01 0.20 -0.46 -0.55 8.24 7.42 1pyvA5 VAL 51 HA 0.01 0.13 0.56 -0.75 4.13 4.07 1pyvA5 VAL 51 HB -0.01 0.00 0.07 -0.04 2.12 2.15 1pyvA5 VAL 51 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.86 1pyvA5 VAL 51 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 1pyvA5 GLN 52 H -0.02 0.16 -0.27 -0.55 8.47 7.79 1pyvA5 GLN 52 HA -0.07 0.00 0.39 -0.75 4.36 3.93 1pyvA5 GLN 52 HB2 -0.07 0.07 0.20 -0.04 2.15 2.30 1pyvA5 GLN 52 HB3 -0.10 0.03 0.12 -0.04 2.02 2.02 1pyvA5 GLN 52 HG2 -0.14 0.00 0.06 -0.04 2.40 2.28 1pyvA5 GLN 52 HG3 -0.10 -0.04 0.01 -0.04 2.39 2.22 1pyvA5 GLN 52 HE21 -0.41 0.05 -0.23 -0.04 6.97 6.33 1pyvA5 GLN 52 HE22 -0.53 -0.05 -0.08 -0.04 7.69 6.98 1pyvA5 TYR 53 H 0.13 0.51 -0.20 -0.55 8.29 8.17 1pyvA5 TYR 53 HA -0.02 0.10 0.41 -0.75 4.56 4.30 1pyvA5 TYR 53 HB2 -0.03 0.15 0.07 -0.04 3.06 3.21 1pyvA5 TYR 53 HB3 -0.02 -0.02 0.04 -0.04 2.98 2.94 1pyvA5 TYR 53 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 1pyvA5 TYR 53 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75