============================================================================= 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 1.263 0.995 1.043 -99.200 -91.000 TYR 53 0.840 5.223 -10.325 -2.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pyvA2 ALA 1 H 0.07 0.00 0.10 -0.55 8.40 8.03 1pyvA2 ALA 1 HA 0.01 0.01 0.21 -0.75 4.34 3.82 1pyvA2 ALA 1 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1pyvA2 SER 2 H 0.15 0.18 0.18 -0.55 8.46 8.42 1pyvA2 SER 2 HA 0.03 0.15 0.29 -0.75 4.49 4.21 1pyvA2 SER 2 HB2 0.06 -0.17 0.19 -0.04 3.95 3.99 1pyvA2 SER 2 HB3 0.02 0.24 0.41 -0.04 3.93 4.55 1pyvA2 ARG 3 H 0.14 0.26 0.14 -0.55 8.46 8.45 1pyvA2 ARG 3 HA 0.23 0.11 0.36 -0.75 4.34 4.27 1pyvA2 ARG 3 HB2 0.08 -0.01 0.18 -0.04 1.90 2.11 1pyvA2 ARG 3 HB3 0.06 0.07 -0.02 -0.04 1.80 1.86 1pyvA2 ARG 3 HG2 0.06 0.07 0.02 -0.04 1.67 1.79 1pyvA2 ARG 3 HG3 0.16 0.01 0.07 -0.04 1.67 1.87 1pyvA2 ARG 3 HD2 0.11 -0.00 0.07 -0.04 3.22 3.36 1pyvA2 ARG 3 HD3 0.06 -0.01 0.08 -0.04 3.22 3.31 1pyvA2 ARG 4 H 0.06 0.15 -0.14 -0.55 8.46 7.98 1pyvA2 ARG 4 HA 0.03 0.08 0.30 -0.75 4.34 4.00 1pyvA2 ARG 4 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 1pyvA2 ARG 4 HB3 0.03 0.04 -0.12 -0.04 1.80 1.72 1pyvA2 ARG 4 HG2 0.02 0.03 0.01 -0.04 1.67 1.68 1pyvA2 ARG 4 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 1pyvA2 ARG 4 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1pyvA2 ARG 4 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 1pyvA2 LEU 5 H 0.10 0.31 -0.53 -0.55 8.37 7.71 1pyvA2 LEU 5 HA 0.04 0.04 0.47 -0.75 4.35 4.14 1pyvA2 LEU 5 HB2 0.11 -0.14 0.18 -0.04 1.64 1.75 1pyvA2 LEU 5 HB3 0.22 0.08 0.21 -0.04 1.64 2.11 1pyvA2 LEU 5 HG 0.11 -0.12 0.04 -0.04 1.64 1.63 1pyvA2 LEU 5 HD13 0.06 0.02 -0.15 -0.04 0.93 0.81 1pyvA2 LEU 5 HD23 0.04 0.01 0.01 -0.04 0.89 0.92 1pyvA2 LEU 6 H 0.04 0.32 0.10 -0.55 8.37 8.29 1pyvA2 LEU 6 HA -0.23 0.00 0.32 -0.75 4.35 3.69 1pyvA2 LEU 6 HB2 -0.81 0.01 0.02 -0.04 1.64 0.82 1pyvA2 LEU 6 HB3 -1.03 -0.05 0.07 -0.04 1.64 0.59 1pyvA2 LEU 6 HG -0.13 0.15 -0.10 -0.04 1.64 1.52 1pyvA2 LEU 6 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1pyvA2 LEU 6 HD23 -0.25 -0.03 -0.00 -0.04 0.89 0.57 1pyvA2 ALA 7 H -0.03 0.35 -0.88 -0.55 8.40 7.29 1pyvA2 ALA 7 HA -0.04 0.09 0.59 -0.75 4.34 4.22 1pyvA2 ALA 7 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1pyvA2 SER 8 H -0.00 0.80 0.32 -0.55 8.46 9.04 1pyvA2 SER 8 HA -0.00 -0.02 0.46 -0.75 4.49 4.18 1pyvA2 SER 8 HB2 0.01 0.14 0.23 -0.04 3.95 4.28 1pyvA2 SER 8 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 1pyvA2 LEU 9 H -0.02 0.73 -0.36 -0.55 8.37 8.18 1pyvA2 LEU 9 HA -0.01 0.02 0.40 -0.75 4.35 4.01 1pyvA2 LEU 9 HB2 -0.03 0.12 -0.07 -0.04 1.64 1.62 1pyvA2 LEU 9 HB3 -0.06 0.07 -0.07 -0.04 1.64 1.55 1pyvA2 LEU 9 HG -0.01 0.07 -0.10 -0.04 1.64 1.57 1pyvA2 LEU 9 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1pyvA2 LEU 9 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1pyvA2 LEU 10 H -0.04 0.40 -0.35 -0.55 8.37 7.83 1pyvA2 LEU 10 HA -0.03 0.04 0.57 -0.75 4.35 4.18 1pyvA2 LEU 10 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 1pyvA2 LEU 10 HB3 -0.03 0.19 0.28 -0.04 1.64 2.04 1pyvA2 LEU 10 HG -0.03 0.02 0.01 -0.04 1.64 1.60 1pyvA2 LEU 10 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.63 1pyvA2 LEU 10 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.80 1pyvA2 ARG 11 H -0.02 0.59 0.07 -0.55 8.46 8.55 1pyvA2 ARG 11 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1pyvA2 ARG 11 HB2 -0.01 0.05 0.17 -0.04 1.90 2.07 1pyvA2 ARG 11 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 1pyvA2 ARG 11 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1pyvA2 ARG 11 HG3 -0.01 0.27 0.05 -0.04 1.67 1.94 1pyvA2 ARG 11 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1pyvA2 ARG 11 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1pyvA2 GLN 12 H -0.01 0.65 -0.13 -0.55 8.47 8.43 1pyvA2 GLN 12 HA -0.00 0.03 0.31 -0.75 4.36 3.94 1pyvA2 GLN 12 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 1pyvA2 GLN 12 HB3 -0.01 0.08 0.05 -0.04 2.02 2.11 1pyvA2 GLN 12 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 1pyvA2 GLN 12 HG3 -0.00 -0.03 -0.19 -0.04 2.39 2.13 1pyvA2 GLN 12 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.93 1pyvA2 GLN 12 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.67 1pyvA2 SER 13 H -0.01 0.26 -0.72 -0.55 8.46 7.43 1pyvA2 SER 13 HA -0.01 -0.02 0.55 -0.75 4.49 4.26 1pyvA2 SER 13 HB2 -0.02 0.28 0.18 -0.04 3.95 4.34 1pyvA2 SER 13 HB3 -0.02 0.12 0.09 -0.04 3.93 4.08 1pyvA2 ALA 14 H -0.01 0.76 0.13 -0.55 8.40 8.73 1pyvA2 ALA 14 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1pyvA2 ALA 14 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1pyvA2 GLN 15 H -0.01 0.90 0.04 -0.55 8.47 8.86 1pyvA2 GLN 15 HA -0.01 0.06 0.40 -0.75 4.36 4.06 1pyvA2 GLN 15 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 1pyvA2 GLN 15 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1pyvA2 GLN 15 HG2 -0.01 0.11 0.06 -0.04 2.40 2.52 1pyvA2 GLN 15 HG3 -0.00 0.03 -0.25 -0.04 2.39 2.12 1pyvA2 GLN 15 HE21 -0.00 0.06 -0.30 -0.04 6.97 6.68 1pyvA2 GLN 15 HE22 -0.00 -0.05 -0.12 -0.04 7.69 7.48 1pyvA2 ARG 16 H -0.01 0.11 -1.05 -0.55 8.46 6.96 1pyvA2 ARG 16 HA -0.00 0.06 0.47 -0.75 4.34 4.11 1pyvA2 ARG 16 HB2 -0.01 0.14 0.34 -0.04 1.90 2.33 1pyvA2 ARG 16 HB3 -0.01 -0.32 0.05 -0.04 1.80 1.49 1pyvA2 ARG 16 HG2 -0.00 0.07 0.12 -0.04 1.67 1.81 1pyvA2 ARG 16 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 1pyvA2 ARG 16 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 1pyvA2 ARG 16 HD3 -0.00 -0.24 0.09 -0.04 3.22 3.02 1pyvA2 GLY 17 H -0.01 0.46 -0.35 -0.55 8.43 7.99 1pyvA2 GLY 17 HA2 -0.01 0.07 0.34 -0.51 4.01 3.91 1pyvA2 GLY 17 HA3 -0.01 0.08 0.44 -0.51 4.01 4.02 1pyvA2 GLY 18 H -0.01 0.51 -0.45 -0.55 8.43 7.94 1pyvA2 GLY 18 HA2 -0.01 0.10 0.45 -0.51 4.01 4.04 1pyvA2 GLY 18 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 1pyvA2 GLY 19 H -0.01 0.06 -0.07 -0.55 8.43 7.86 1pyvA2 GLY 19 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1pyvA2 GLY 19 HA3 -0.01 0.22 0.62 -0.51 4.01 4.33 1pyvA2 LEU 20 H -0.01 0.22 0.09 -0.55 8.37 8.12 1pyvA2 LEU 20 HA -0.00 0.20 0.69 -0.75 4.35 4.47 1pyvA2 LEU 20 HB2 -0.00 0.05 0.19 -0.04 1.64 1.83 1pyvA2 LEU 20 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 1pyvA2 LEU 20 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1pyvA2 LEU 20 HD13 0.00 0.01 0.11 -0.04 0.93 1.00 1pyvA2 LEU 20 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1pyvA2 ILE 21 H -0.01 0.13 -0.68 -0.55 8.25 7.14 1pyvA2 ILE 21 HA -0.00 -0.05 0.60 -0.75 4.18 3.97 1pyvA2 ILE 21 HB -0.01 0.17 -0.10 -0.04 1.89 1.91 1pyvA2 ILE 21 HG12 -0.01 0.07 -0.32 -0.04 1.49 1.18 1pyvA2 ILE 21 HG13 -0.00 -0.06 -0.01 -0.04 1.21 1.09 1pyvA2 ILE 21 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1pyvA2 ILE 21 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 1pyvA2 SER 22 H -0.01 0.09 0.01 -0.55 8.46 8.00 1pyvA2 SER 22 HA -0.02 0.12 0.31 -0.75 4.49 4.15 1pyvA2 SER 22 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 1pyvA2 SER 22 HB3 -0.02 0.12 0.02 -0.04 3.93 4.01 1pyvA2 ARG 23 H -0.01 -0.22 -0.51 -0.55 8.46 7.17 1pyvA2 ARG 23 HA -0.01 0.32 0.89 -0.75 4.34 4.79 1pyvA2 ARG 23 HB2 -0.01 0.03 -0.04 -0.04 1.90 1.85 1pyvA2 ARG 23 HB3 -0.01 0.08 -0.06 -0.04 1.80 1.77 1pyvA2 ARG 23 HG2 -0.01 0.10 0.13 -0.04 1.67 1.85 1pyvA2 ARG 23 HG3 -0.01 -0.14 0.02 -0.04 1.67 1.51 1pyvA2 ARG 23 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1pyvA2 ARG 23 HD3 -0.01 0.14 -0.00 -0.04 3.22 3.31 1pyvA2 SER 24 H -0.01 -0.07 -0.13 -0.55 8.46 7.71 1pyvA2 SER 24 HA -0.00 0.15 0.30 -0.75 4.49 4.19 1pyvA2 SER 24 HB2 -0.00 -0.12 -0.48 -0.04 3.95 3.30 1pyvA2 SER 24 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1pyvA2 LEU 25 H -0.00 0.16 0.08 -0.55 8.37 8.06 1pyvA2 LEU 25 HA 0.00 0.13 0.41 -0.75 4.35 4.14 1pyvA2 LEU 25 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 1pyvA2 LEU 25 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 1pyvA2 LEU 25 HG 0.01 -0.09 0.08 -0.04 1.64 1.60 1pyvA2 LEU 25 HD13 0.01 0.05 0.04 -0.04 0.93 0.99 1pyvA2 LEU 25 HD23 0.01 0.12 0.05 -0.04 0.89 1.03 1pyvA2 GLY 26 H -0.00 0.06 -1.02 -0.55 8.43 6.92 1pyvA2 GLY 26 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 1pyvA2 GLY 26 HA3 -0.01 0.19 -0.01 -0.51 4.01 3.67 1pyvA2 ASN 27 H -0.00 0.63 -0.29 -0.55 8.53 8.32 1pyvA2 ASN 27 HA -0.00 0.12 0.70 -0.75 4.76 4.82 1pyvA2 ASN 27 HB2 -0.00 0.22 0.25 -0.04 2.88 3.31 1pyvA2 ASN 27 HB3 -0.00 -0.12 0.08 -0.04 2.79 2.70 1pyvA2 ASN 27 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.93 1pyvA2 ASN 27 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.62 1pyvA2 SER 28 H 0.00 0.21 -0.37 -0.55 8.46 7.75 1pyvA2 SER 28 HA 0.00 0.18 0.72 -0.75 4.49 4.63 1pyvA2 SER 28 HB2 0.00 0.12 0.03 -0.04 3.95 4.07 1pyvA2 SER 28 HB3 0.01 -0.22 -0.09 -0.04 3.93 3.59 1pyvA2 ILE 29 H 0.00 0.23 -0.56 -0.55 8.25 7.37 1pyvA2 ILE 29 HA 0.01 0.03 0.41 -0.75 4.18 3.87 1pyvA2 ILE 29 HB 0.01 0.25 0.09 -0.04 1.89 2.20 1pyvA2 ILE 29 HG12 0.01 0.16 0.04 -0.04 1.49 1.66 1pyvA2 ILE 29 HG13 0.01 0.01 0.01 -0.04 1.21 1.21 1pyvA2 ILE 29 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 1pyvA2 ILE 29 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1pyvA2 PRO 30 HA 0.01 0.14 0.49 -0.51 4.44 4.57 1pyvA2 PRO 30 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1pyvA2 PRO 30 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1pyvA2 PRO 30 HG2 0.00 0.12 0.00 -0.04 2.03 2.11 1pyvA2 PRO 30 HG3 0.00 0.07 0.05 -0.04 2.03 2.12 1pyvA2 PRO 30 HD2 0.00 0.05 -0.61 -0.04 3.68 3.09 1pyvA2 PRO 30 HD3 0.00 0.28 0.05 -0.04 3.65 3.94 1pyvA2 LYS 31 H 0.01 0.08 -0.84 -0.55 8.42 7.11 1pyvA2 LYS 31 HA 0.00 0.19 0.58 -0.75 4.32 4.33 1pyvA2 LYS 31 HB2 0.00 0.17 0.09 -0.04 1.87 2.09 1pyvA2 LYS 31 HB3 0.00 -0.13 0.09 -0.04 1.79 1.71 1pyvA2 LYS 31 HG2 0.00 -0.02 0.15 -0.04 1.46 1.56 1pyvA2 LYS 31 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 1pyvA2 LYS 31 HD2 0.00 0.07 0.00 -0.04 1.69 1.72 1pyvA2 LYS 31 HD3 0.00 -0.09 -0.00 -0.04 1.68 1.55 1pyvA2 LYS 31 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1pyvA2 LYS 31 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1pyvA2 SER 32 H 0.01 0.26 -0.76 -0.55 8.46 7.42 1pyvA2 SER 32 HA 0.01 0.09 0.24 -0.75 4.49 4.07 1pyvA2 SER 32 HB2 0.01 0.03 -0.50 -0.04 3.95 3.44 1pyvA2 SER 32 HB3 0.01 -0.01 0.23 -0.04 3.93 4.12 1pyvA2 ALA 33 H 0.01 0.58 -0.03 -0.55 8.40 8.41 1pyvA2 ALA 33 HA 0.01 0.01 0.09 -0.75 4.34 3.70 1pyvA2 ALA 33 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1pyvA2 SER 34 H 0.01 0.20 -0.59 -0.55 8.46 7.54 1pyvA2 SER 34 HA 0.01 0.09 0.21 -0.75 4.49 4.04 1pyvA2 SER 34 HB2 0.00 0.29 0.11 -0.04 3.95 4.31 1pyvA2 SER 34 HB3 0.00 -0.11 -0.00 -0.04 3.93 3.78 1pyvA2 ARG 35 H 0.01 0.02 -0.65 -0.55 8.46 7.28 1pyvA2 ARG 35 HA 0.01 0.23 0.93 -0.75 4.34 4.75 1pyvA2 ARG 35 HB2 0.00 -0.03 0.05 -0.04 1.90 1.88 1pyvA2 ARG 35 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 1pyvA2 ARG 35 HG2 0.00 -0.00 -0.31 -0.04 1.67 1.32 1pyvA2 ARG 35 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.56 1pyvA2 ARG 35 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 1pyvA2 ARG 35 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1pyvA2 ALA 36 H 0.01 0.41 -0.26 -0.55 8.40 8.02 1pyvA2 ALA 36 HA 0.01 0.02 0.66 -0.75 4.34 4.28 1pyvA2 ALA 36 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 1pyvA2 SER 37 H 0.01 0.20 -0.12 -0.55 8.46 8.00 1pyvA2 SER 37 HA 0.01 0.14 0.67 -0.75 4.49 4.55 1pyvA2 SER 37 HB2 0.01 0.06 -0.24 -0.04 3.95 3.73 1pyvA2 SER 37 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 1pyvA2 SER 38 H 0.01 0.23 0.04 -0.55 8.46 8.19 1pyvA2 SER 38 HA 0.01 0.08 0.44 -0.75 4.49 4.26 1pyvA2 SER 38 HB2 0.01 0.02 -0.31 -0.04 3.95 3.63 1pyvA2 SER 38 HB3 0.01 0.11 0.39 -0.04 3.93 4.40 1pyvA2 ARG 39 H 0.01 0.60 -0.41 -0.55 8.46 8.10 1pyvA2 ARG 39 HA 0.01 0.19 0.75 -0.75 4.34 4.54 1pyvA2 ARG 39 HB2 0.01 0.08 0.09 -0.04 1.90 2.04 1pyvA2 ARG 39 HB3 0.01 0.01 0.21 -0.04 1.80 1.99 1pyvA2 ARG 39 HG2 0.01 0.02 0.06 -0.04 1.67 1.72 1pyvA2 ARG 39 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 1pyvA2 ARG 39 HD2 0.01 0.06 0.06 -0.04 3.22 3.30 1pyvA2 ARG 39 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 1pyvA2 ALA 40 H 0.02 0.01 -0.73 -0.55 8.40 7.15 1pyvA2 ALA 40 HA 0.02 0.19 0.77 -0.75 4.34 4.56 1pyvA2 ALA 40 HB3 0.02 0.05 -0.10 -0.04 1.41 1.33 1pyvA2 SER 41 H 0.02 0.23 -0.13 -0.55 8.46 8.03 1pyvA2 SER 41 HA 0.03 0.19 0.59 -0.75 4.49 4.55 1pyvA2 SER 41 HB2 0.02 0.13 0.18 -0.04 3.95 4.24 1pyvA2 SER 41 HB3 0.02 0.06 -0.01 -0.04 3.93 3.95 1pyvA2 PRO 42 HA 0.08 0.15 0.49 -0.51 4.44 4.65 1pyvA2 PRO 42 HB2 0.03 0.07 -0.07 -0.04 2.28 2.27 1pyvA2 PRO 42 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 1pyvA2 PRO 42 HG2 0.02 0.08 0.01 -0.04 2.03 2.10 1pyvA2 PRO 42 HG3 0.02 0.12 0.07 -0.04 2.03 2.20 1pyvA2 PRO 42 HD2 0.03 -0.10 -0.06 -0.04 3.68 3.51 1pyvA2 PRO 42 HD3 0.02 0.26 0.21 -0.04 3.65 4.10 1pyvA2 LYS 43 H 0.04 0.08 -0.36 -0.55 8.42 7.63 1pyvA2 LYS 43 HA 0.02 0.17 0.54 -0.75 4.32 4.29 1pyvA2 LYS 43 HB2 0.02 0.07 -0.01 -0.04 1.87 1.91 1pyvA2 LYS 43 HB3 0.01 0.01 -0.00 -0.04 1.79 1.76 1pyvA2 LYS 43 HG2 0.01 0.04 -0.05 -0.04 1.46 1.41 1pyvA2 LYS 43 HG3 0.02 -0.16 -0.15 -0.04 1.46 1.14 1pyvA2 LYS 43 HD2 0.01 -0.10 -0.06 -0.04 1.69 1.50 1pyvA2 LYS 43 HD3 0.01 0.11 0.15 -0.04 1.68 1.91 1pyvA2 LYS 43 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1pyvA2 LYS 43 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1pyvA2 GLY 44 H 0.05 0.04 -0.69 -0.55 8.43 7.29 1pyvA2 GLY 44 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1pyvA2 GLY 44 HA3 0.07 0.31 0.35 -0.51 4.01 4.23 1pyvA2 PHE 45 H 0.20 0.33 -0.28 -0.55 8.34 8.04 1pyvA2 PHE 45 HA 0.01 0.05 0.30 -0.75 4.62 4.23 1pyvA2 PHE 45 HB2 0.01 0.05 0.06 -0.04 3.15 3.23 1pyvA2 PHE 45 HB3 0.01 0.09 -0.05 -0.04 3.06 3.07 1pyvA2 PHE 45 HD2 0.01 0.01 0.05 -0.04 7.28 7.31 1pyvA2 PHE 45 HE2 0.01 -0.01 -0.17 -0.04 7.38 7.17 1pyvA2 PHE 45 HZ 0.01 -0.07 -0.11 -0.04 7.32 7.11 1pyvA2 LEU 46 H 0.02 0.33 -0.67 -0.55 8.37 7.50 1pyvA2 LEU 46 HA -0.27 0.06 0.67 -0.75 4.35 4.06 1pyvA2 LEU 46 HB2 -0.16 -0.07 0.06 -0.04 1.64 1.43 1pyvA2 LEU 46 HB3 -0.05 0.10 0.10 -0.04 1.64 1.75 1pyvA2 LEU 46 HG -0.07 -0.02 -0.04 -0.04 1.64 1.47 1pyvA2 LEU 46 HD13 -0.15 -0.05 0.09 -0.04 0.93 0.79 1pyvA2 LEU 46 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.61 1pyvA2 LEU 47 H 0.02 0.54 0.10 -0.55 8.37 8.48 1pyvA2 LEU 47 HA 0.01 0.05 0.48 -0.75 4.35 4.13 1pyvA2 LEU 47 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 1pyvA2 LEU 47 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 1pyvA2 LEU 47 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 1pyvA2 LEU 47 HD13 0.00 0.06 -0.25 -0.04 0.93 0.70 1pyvA2 LEU 47 HD23 0.00 0.04 -0.21 -0.04 0.89 0.68 1pyvA2 ASN 48 H 0.07 0.87 -0.03 -0.55 8.53 8.89 1pyvA2 ASN 48 HA 0.05 0.08 0.35 -0.75 4.76 4.49 1pyvA2 ASN 48 HB2 0.09 -0.02 -0.02 -0.04 2.88 2.89 1pyvA2 ASN 48 HB3 0.16 0.08 0.02 -0.04 2.79 3.01 1pyvA2 ASN 48 HD21 0.13 -0.02 -0.05 -0.04 7.03 7.04 1pyvA2 ASN 48 HD22 0.06 -0.00 -0.06 -0.04 7.74 7.70 1pyvA2 ARG 49 H 0.03 0.26 -0.46 -0.55 8.46 7.73 1pyvA2 ARG 49 HA 0.05 0.05 0.43 -0.75 4.34 4.12 1pyvA2 ARG 49 HB2 -0.07 0.12 0.19 -0.04 1.90 2.09 1pyvA2 ARG 49 HB3 0.05 0.03 -0.05 -0.04 1.80 1.78 1pyvA2 ARG 49 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1pyvA2 ARG 49 HG3 -0.05 0.01 0.05 -0.04 1.67 1.65 1pyvA2 ARG 49 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.07 1pyvA2 ARG 49 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 1pyvA2 ALA 50 H 0.04 0.32 -0.32 -0.55 8.40 7.90 1pyvA2 ALA 50 HA 0.09 0.02 0.40 -0.75 4.34 4.09 1pyvA2 ALA 50 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1pyvA2 VAL 51 H 0.05 0.23 -0.55 -0.55 8.24 7.43 1pyvA2 VAL 51 HA 0.04 0.10 0.55 -0.75 4.13 4.08 1pyvA2 VAL 51 HB 0.04 0.08 0.10 -0.04 2.12 2.30 1pyvA2 VAL 51 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1pyvA2 VAL 51 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.84 1pyvA2 GLN 52 H 0.07 0.16 -0.31 -0.55 8.47 7.84 1pyvA2 GLN 52 HA 0.02 0.03 0.44 -0.75 4.36 4.10 1pyvA2 GLN 52 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 1pyvA2 GLN 52 HB3 0.01 0.09 0.22 -0.04 2.02 2.30 1pyvA2 GLN 52 HG2 -0.04 0.00 0.00 -0.04 2.40 2.33 1pyvA2 GLN 52 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.24 1pyvA2 GLN 52 HE21 -0.11 0.00 -0.18 -0.04 6.97 6.65 1pyvA2 GLN 52 HE22 -0.28 -0.03 -0.14 -0.04 7.69 7.20 1pyvA2 TYR 53 H 0.19 0.49 -0.15 -0.55 8.29 8.27 1pyvA2 TYR 53 HA -0.00 -0.01 0.13 -0.75 4.56 3.92 1pyvA2 TYR 53 HB2 -0.01 0.16 0.04 -0.04 3.06 3.21 1pyvA2 TYR 53 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.96 1pyvA2 TYR 53 HD2 -0.01 0.08 -0.01 -0.04 7.15 7.17 1pyvA2 TYR 53 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73