============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 7 0.900 -5.631 2.746 0.395 -99.200 -91.000 TYR 10 0.840 -5.292 6.952 -0.440 -99.200 -91.000 PHE 52 1.000 25.514 13.693 32.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dipA9 MET 1 H -0.00 0.00 0.05 -0.55 8.47 7.98 1dipA9 MET 1 HA -0.00 -0.21 0.21 -0.75 4.52 3.77 1dipA9 MET 1 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 1dipA9 MET 1 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.95 1dipA9 MET 1 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.58 1dipA9 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1dipA9 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1dipA9 ASP 2 H -0.02 -0.13 0.05 -0.55 8.40 7.74 1dipA9 ASP 2 HA -0.03 0.21 0.53 -0.75 4.63 4.59 1dipA9 ASP 2 HB2 -0.02 -0.02 -0.26 -0.04 2.71 2.37 1dipA9 ASP 2 HB3 -0.03 -0.00 0.02 -0.04 2.70 2.65 1dipA9 LEU 3 H -0.04 0.15 0.17 -0.55 8.37 8.10 1dipA9 LEU 3 HA -0.10 0.19 0.53 -0.75 4.35 4.21 1dipA9 LEU 3 HB2 -0.05 0.08 0.14 -0.04 1.64 1.77 1dipA9 LEU 3 HB3 -0.06 -0.08 0.19 -0.04 1.64 1.65 1dipA9 LEU 3 HG -0.14 0.01 0.05 -0.04 1.64 1.52 1dipA9 LEU 3 HD13 -0.05 0.02 0.02 -0.04 0.93 0.89 1dipA9 LEU 3 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 1dipA9 VAL 4 H -0.07 0.06 0.08 -0.55 8.24 7.76 1dipA9 VAL 4 HA -0.27 0.12 0.47 -0.75 4.13 3.69 1dipA9 VAL 4 HB 0.01 -0.08 0.08 -0.04 2.12 2.09 1dipA9 VAL 4 HG13 0.14 0.01 -0.01 -0.04 0.97 1.07 1dipA9 VAL 4 HG23 0.02 0.02 0.06 -0.04 0.95 1.00 1dipA9 LYS 5 H -0.04 -0.16 -0.34 -0.55 8.42 7.33 1dipA9 LYS 5 HA 0.02 0.05 0.20 -0.75 4.32 3.83 1dipA9 LYS 5 HB2 -0.01 -0.27 -0.31 -0.04 1.87 1.23 1dipA9 LYS 5 HB3 -0.03 0.19 -0.26 -0.04 1.79 1.66 1dipA9 LYS 5 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1dipA9 LYS 5 HG3 0.00 0.04 -0.12 -0.04 1.46 1.35 1dipA9 LYS 5 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.60 1dipA9 LYS 5 HD3 -0.01 0.04 -0.23 -0.04 1.68 1.44 1dipA9 LYS 5 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1dipA9 LYS 5 HE3 0.02 -0.01 0.05 -0.04 2.99 3.00 1dipA9 ASN 6 H -0.13 0.16 -1.12 -0.55 8.53 6.88 1dipA9 ASN 6 HA -0.05 0.07 0.38 -0.75 4.76 4.40 1dipA9 ASN 6 HB2 -0.24 0.43 0.24 -0.04 2.88 3.26 1dipA9 ASN 6 HB3 -0.19 -0.11 0.15 -0.04 2.79 2.60 1dipA9 ASN 6 HD21 -0.10 0.12 0.16 -0.04 7.03 7.16 1dipA9 ASN 6 HD22 -0.06 -0.04 0.04 -0.04 7.74 7.64 1dipA9 HIS 7 H -0.40 0.21 0.10 -0.55 8.41 7.77 1dipA9 HIS 7 HA -0.07 0.13 0.59 -0.75 4.63 4.53 1dipA9 HIS 7 HB2 -0.28 -0.03 0.18 -0.04 3.26 3.08 1dipA9 HIS 7 HB3 -0.16 0.05 0.12 -0.04 3.20 3.16 1dipA9 HIS 7 HD2 -0.21 0.01 0.01 -0.04 6.97 6.74 1dipA9 HIS 7 HE1 -0.23 0.25 0.05 -0.04 7.75 7.78 1dipA9 LEU 8 H 0.11 0.45 -0.72 -0.55 8.37 7.66 1dipA9 LEU 8 HA 0.28 -0.09 0.38 -0.75 4.35 4.16 1dipA9 LEU 8 HB2 0.21 -0.13 0.00 -0.04 1.64 1.68 1dipA9 LEU 8 HB3 0.13 0.23 -0.23 -0.04 1.64 1.73 1dipA9 LEU 8 HG 0.09 0.19 -0.15 -0.04 1.64 1.73 1dipA9 LEU 8 HD13 0.11 -0.03 -0.37 -0.04 0.93 0.60 1dipA9 LEU 8 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.79 1dipA9 MET 9 H 0.15 0.26 -0.62 -0.55 8.47 7.71 1dipA9 MET 9 HA 0.11 0.13 0.42 -0.75 4.52 4.43 1dipA9 MET 9 HB2 0.07 0.02 0.03 -0.04 2.15 2.23 1dipA9 MET 9 HB3 0.07 0.05 0.07 -0.04 2.03 2.18 1dipA9 MET 9 HG2 0.13 -0.22 0.03 -0.04 2.63 2.53 1dipA9 MET 9 HG3 0.08 0.00 -0.05 -0.04 2.56 2.55 1dipA9 MET 9 HE3 0.03 -0.02 0.02 -0.04 2.10 2.10 1dipA9 TYR 10 H 0.36 0.35 -0.39 -0.55 8.29 8.05 1dipA9 TYR 10 HA -0.01 0.04 0.34 -0.75 4.56 4.17 1dipA9 TYR 10 HB2 -0.06 -0.08 0.12 -0.04 3.06 3.00 1dipA9 TYR 10 HB3 -0.02 0.04 0.20 -0.04 2.98 3.15 1dipA9 TYR 10 HD2 -0.11 -0.17 -0.10 -0.04 7.15 6.73 1dipA9 TYR 10 HE2 -0.14 -0.26 0.06 -0.04 6.85 6.48 1dipA9 ALA 11 H 0.26 0.27 -1.04 -0.55 8.40 7.34 1dipA9 ALA 11 HA -0.30 0.12 0.46 -0.75 4.34 3.86 1dipA9 ALA 11 HB3 -1.46 -0.12 -0.21 -0.04 1.41 -0.41 1dipA9 VAL 12 H 0.31 0.00 0.20 -0.55 8.24 8.21 1dipA9 VAL 12 HA 0.16 -0.08 0.32 -0.75 4.13 3.78 1dipA9 VAL 12 HB 0.05 0.03 -0.30 -0.04 2.12 1.85 1dipA9 VAL 12 HG13 0.00 -0.02 0.11 -0.04 0.97 1.02 1dipA9 VAL 12 HG23 0.05 -0.03 0.03 -0.04 0.95 0.96 1dipA9 ARG 13 H 0.12 -0.11 -0.15 -0.55 8.46 7.76 1dipA9 ARG 13 HA 0.02 0.27 0.79 -0.75 4.34 4.66 1dipA9 ARG 13 HB2 -0.05 0.10 -0.03 -0.04 1.90 1.88 1dipA9 ARG 13 HB3 -0.13 -0.08 -0.01 -0.04 1.80 1.54 1dipA9 ARG 13 HG2 0.08 -0.11 -0.24 -0.04 1.67 1.35 1dipA9 ARG 13 HG3 0.01 0.05 -0.14 -0.04 1.67 1.55 1dipA9 ARG 13 HD2 -0.12 0.02 0.00 -0.04 3.22 3.08 1dipA9 ARG 13 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 1dipA9 GLU 14 H 0.28 0.01 -0.05 -0.55 8.60 8.30 1dipA9 GLU 14 HA 0.11 0.06 0.31 -0.75 4.29 4.02 1dipA9 GLU 14 HB2 0.07 0.01 -0.53 -0.04 2.09 1.60 1dipA9 GLU 14 HB3 0.08 -0.11 0.06 -0.04 1.99 1.97 1dipA9 GLU 14 HG2 0.05 -0.09 0.04 -0.04 2.34 2.30 1dipA9 GLU 14 HG3 0.06 0.16 0.26 -0.04 2.34 2.78 1dipA9 GLU 15 H 0.12 0.17 0.03 -0.55 8.60 8.37 1dipA9 GLU 15 HA 0.16 0.23 0.87 -0.75 4.29 4.79 1dipA9 GLU 15 HB2 0.07 0.06 -0.07 -0.04 2.09 2.10 1dipA9 GLU 15 HB3 0.08 -0.04 0.12 -0.04 1.99 2.10 1dipA9 GLU 15 HG2 0.06 0.04 -0.09 -0.04 2.34 2.31 1dipA9 GLU 15 HG3 0.08 -0.15 -0.51 -0.04 2.34 1.72 1dipA9 VAL 16 H 0.07 0.19 0.08 -0.55 8.24 8.03 1dipA9 VAL 16 HA 0.02 0.08 0.42 -0.75 4.13 3.89 1dipA9 VAL 16 HB 0.03 0.11 0.15 -0.04 2.12 2.37 1dipA9 VAL 16 HG13 0.04 -0.00 0.09 -0.04 0.97 1.06 1dipA9 VAL 16 HG23 0.04 -0.02 0.05 -0.04 0.95 0.98 1dipA9 GLU 17 H 0.25 0.33 0.38 -0.55 8.60 9.02 1dipA9 GLU 17 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1dipA9 GLU 17 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1dipA9 GLU 17 HB3 -0.07 0.01 0.12 -0.04 1.99 2.02 1dipA9 GLU 17 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1dipA9 GLU 17 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1dipA9 ILE 18 H 0.04 0.12 -0.07 -0.55 8.25 7.79 1dipA9 ILE 18 HA 0.00 0.16 0.46 -0.75 4.18 4.04 1dipA9 ILE 18 HB 0.01 0.08 0.02 -0.04 1.89 1.96 1dipA9 ILE 18 HG12 0.05 -0.15 0.09 -0.04 1.49 1.45 1dipA9 ILE 18 HG13 0.03 0.04 0.00 -0.04 1.21 1.24 1dipA9 ILE 18 HG23 -0.00 0.03 0.05 -0.04 0.93 0.96 1dipA9 ILE 18 HD13 0.04 0.05 0.03 -0.04 0.88 0.95 1dipA9 LEU 19 H 0.03 0.08 -0.15 -0.55 8.37 7.79 1dipA9 LEU 19 HA 0.01 0.11 0.46 -0.75 4.35 4.18 1dipA9 LEU 19 HB2 0.03 -0.03 0.11 -0.04 1.64 1.70 1dipA9 LEU 19 HB3 0.02 0.06 -0.02 -0.04 1.64 1.67 1dipA9 LEU 19 HG 0.01 -0.02 0.11 -0.04 1.64 1.70 1dipA9 LEU 19 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1dipA9 LEU 19 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1dipA9 LYS 20 H 0.03 0.24 -0.58 -0.55 8.42 7.55 1dipA9 LYS 20 HA 0.02 0.07 0.51 -0.75 4.32 4.16 1dipA9 LYS 20 HB2 0.03 0.07 0.22 -0.04 1.87 2.14 1dipA9 LYS 20 HB3 0.02 -0.00 -0.03 -0.04 1.79 1.74 1dipA9 LYS 20 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1dipA9 LYS 20 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.25 1dipA9 LYS 20 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 1dipA9 LYS 20 HD3 0.02 0.02 -0.05 -0.04 1.68 1.64 1dipA9 LYS 20 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 1dipA9 LYS 20 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1dipA9 GLU 21 H 0.01 0.56 -0.07 -0.55 8.60 8.55 1dipA9 GLU 21 HA 0.00 0.08 0.60 -0.75 4.29 4.21 1dipA9 GLU 21 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 1dipA9 GLU 21 HB3 -0.00 0.05 0.15 -0.04 1.99 2.14 1dipA9 GLU 21 HG2 0.00 0.13 0.24 -0.04 2.34 2.67 1dipA9 GLU 21 HG3 -0.00 -0.02 -0.34 -0.04 2.34 1.94 1dipA9 GLN 22 H 0.01 0.23 -0.45 -0.55 8.47 7.71 1dipA9 GLN 22 HA 0.00 0.10 0.57 -0.75 4.36 4.29 1dipA9 GLN 22 HB2 0.01 0.27 0.15 -0.04 2.15 2.54 1dipA9 GLN 22 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1dipA9 GLN 22 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 1dipA9 GLN 22 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 1dipA9 GLN 22 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 1dipA9 GLN 22 HE22 0.00 0.01 -0.02 -0.04 7.69 7.63 1dipA9 ILE 23 H 0.01 0.46 -0.19 -0.55 8.25 7.98 1dipA9 ILE 23 HA 0.01 0.08 0.54 -0.75 4.18 4.05 1dipA9 ILE 23 HB 0.01 0.11 0.20 -0.04 1.89 2.17 1dipA9 ILE 23 HG12 0.01 -0.03 0.05 -0.04 1.49 1.47 1dipA9 ILE 23 HG13 0.01 0.17 0.14 -0.04 1.21 1.49 1dipA9 ILE 23 HG23 0.01 -0.02 0.00 -0.04 0.93 0.88 1dipA9 ILE 23 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1dipA9 ARG 24 H 0.01 0.32 -0.32 -0.55 8.46 7.91 1dipA9 ARG 24 HA 0.00 0.08 0.52 -0.75 4.34 4.19 1dipA9 ARG 24 HB2 0.01 0.27 0.23 -0.04 1.90 2.37 1dipA9 ARG 24 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 1dipA9 ARG 24 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 1dipA9 ARG 24 HG3 0.00 -0.01 0.06 -0.04 1.67 1.69 1dipA9 ARG 24 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1dipA9 ARG 24 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1dipA9 GLU 25 H 0.00 0.34 -0.44 -0.55 8.60 7.97 1dipA9 GLU 25 HA 0.00 0.06 0.56 -0.75 4.29 4.16 1dipA9 GLU 25 HB2 0.00 0.29 0.30 -0.04 2.09 2.64 1dipA9 GLU 25 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1dipA9 GLU 25 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1dipA9 GLU 25 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1dipA9 LEU 26 H 0.00 0.24 -0.50 -0.55 8.37 7.57 1dipA9 LEU 26 HA 0.00 0.08 0.58 -0.75 4.35 4.26 1dipA9 LEU 26 HB2 0.00 0.24 0.30 -0.04 1.64 2.14 1dipA9 LEU 26 HB3 0.00 -0.00 0.01 -0.04 1.64 1.61 1dipA9 LEU 26 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 1dipA9 LEU 26 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1dipA9 LEU 26 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1dipA9 VAL 27 H 0.00 0.42 -0.23 -0.55 8.24 7.89 1dipA9 VAL 27 HA 0.00 0.08 0.56 -0.75 4.13 4.02 1dipA9 VAL 27 HB 0.00 0.08 0.19 -0.04 2.12 2.35 1dipA9 VAL 27 HG13 0.00 -0.02 0.01 -0.04 0.97 0.93 1dipA9 VAL 27 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1dipA9 GLU 28 H 0.00 0.31 -0.36 -0.55 8.60 8.00 1dipA9 GLU 28 HA 0.00 0.07 0.56 -0.75 4.29 4.17 1dipA9 GLU 28 HB2 0.00 0.29 0.29 -0.04 2.09 2.63 1dipA9 GLU 28 HB3 0.00 -0.00 0.00 -0.04 1.99 1.95 1dipA9 GLU 28 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1dipA9 GLU 28 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1dipA9 LYS 29 H 0.00 0.38 -0.35 -0.55 8.42 7.90 1dipA9 LYS 29 HA 0.00 0.06 0.56 -0.75 4.32 4.18 1dipA9 LYS 29 HB2 0.00 0.20 0.20 -0.04 1.87 2.23 1dipA9 LYS 29 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1dipA9 LYS 29 HG2 0.00 -0.04 0.06 -0.04 1.46 1.43 1dipA9 LYS 29 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.48 1dipA9 LYS 29 HD2 0.00 0.03 0.02 -0.04 1.69 1.69 1dipA9 LYS 29 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1dipA9 LYS 29 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1dipA9 LYS 29 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1dipA9 ASN 30 H 0.00 0.24 -0.49 -0.55 8.53 7.73 1dipA9 ASN 30 HA 0.00 0.07 0.53 -0.75 4.76 4.61 1dipA9 ASN 30 HB2 0.00 0.19 0.33 -0.04 2.88 3.36 1dipA9 ASN 30 HB3 0.00 -0.02 -0.00 -0.04 2.79 2.72 1dipA9 ASN 30 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.97 1dipA9 ASN 30 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 1dipA9 SER 31 H 0.00 0.49 -0.19 -0.55 8.46 8.22 1dipA9 SER 31 HA 0.00 0.06 0.50 -0.75 4.49 4.31 1dipA9 SER 31 HB2 0.00 0.18 0.23 -0.04 3.95 4.32 1dipA9 SER 31 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1dipA9 GLN 32 H 0.00 0.36 -0.39 -0.55 8.47 7.89 1dipA9 GLN 32 HA 0.00 0.06 0.51 -0.75 4.36 4.18 1dipA9 GLN 32 HB2 0.00 0.03 0.23 -0.04 2.15 2.38 1dipA9 GLN 32 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1dipA9 GLN 32 HG2 0.00 -0.06 0.08 -0.04 2.40 2.38 1dipA9 GLN 32 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.38 1dipA9 GLN 32 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1dipA9 GLN 32 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1dipA9 LEU 33 H 0.00 0.49 -0.27 -0.55 8.37 8.04 1dipA9 LEU 33 HA -0.00 0.04 0.56 -0.75 4.35 4.20 1dipA9 LEU 33 HB2 0.00 0.37 0.24 -0.04 1.64 2.21 1dipA9 LEU 33 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 1dipA9 LEU 33 HG -0.00 -0.06 0.10 -0.04 1.64 1.64 1dipA9 LEU 33 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1dipA9 LEU 33 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1dipA9 GLU 34 H 0.00 0.23 -0.57 -0.55 8.60 7.71 1dipA9 GLU 34 HA 0.00 0.07 0.56 -0.75 4.29 4.17 1dipA9 GLU 34 HB2 0.00 0.22 0.17 -0.04 2.09 2.44 1dipA9 GLU 34 HB3 0.00 0.02 0.18 -0.04 1.99 2.15 1dipA9 GLU 34 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 1dipA9 GLU 34 HG3 0.01 -0.03 0.09 -0.04 2.34 2.36 1dipA9 ARG 35 H 0.00 0.45 -0.21 -0.55 8.46 8.14 1dipA9 ARG 35 HA 0.00 0.08 0.56 -0.75 4.34 4.23 1dipA9 ARG 35 HB2 0.00 0.08 0.15 -0.04 1.90 2.08 1dipA9 ARG 35 HB3 0.00 -0.04 0.08 -0.04 1.80 1.81 1dipA9 ARG 35 HG2 0.00 -0.04 0.11 -0.04 1.67 1.70 1dipA9 ARG 35 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 1dipA9 ARG 35 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1dipA9 ARG 35 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 1dipA9 GLU 36 H -0.00 0.40 -0.23 -0.55 8.60 8.23 1dipA9 GLU 36 HA -0.00 0.07 0.51 -0.75 4.29 4.11 1dipA9 GLU 36 HB2 -0.00 0.31 0.27 -0.04 2.09 2.62 1dipA9 GLU 36 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.94 1dipA9 GLU 36 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1dipA9 GLU 36 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 1dipA9 ASN 37 H -0.00 0.36 -0.44 -0.55 8.53 7.90 1dipA9 ASN 37 HA -0.01 0.05 0.54 -0.75 4.76 4.59 1dipA9 ASN 37 HB2 -0.00 0.00 0.14 -0.04 2.88 2.98 1dipA9 ASN 37 HB3 0.00 0.11 0.22 -0.04 2.79 3.08 1dipA9 ASN 37 HD21 0.01 0.08 -0.20 -0.04 7.03 6.87 1dipA9 ASN 37 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 1dipA9 THR 38 H 0.00 0.32 -0.40 -0.55 8.28 7.65 1dipA9 THR 38 HA 0.01 0.06 0.53 -0.75 4.39 4.24 1dipA9 THR 38 HB 0.00 0.04 0.22 -0.04 4.32 4.54 1dipA9 THR 38 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1dipA9 LEU 39 H -0.00 0.33 -0.40 -0.55 8.37 7.75 1dipA9 LEU 39 HA -0.00 0.08 0.56 -0.75 4.35 4.24 1dipA9 LEU 39 HB2 -0.00 0.34 0.24 -0.04 1.64 2.18 1dipA9 LEU 39 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1dipA9 LEU 39 HG -0.00 -0.03 0.06 -0.04 1.64 1.63 1dipA9 LEU 39 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 1dipA9 LEU 39 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1dipA9 LEU 40 H -0.01 0.44 -0.19 -0.55 8.37 8.07 1dipA9 LEU 40 HA -0.02 0.09 0.59 -0.75 4.35 4.25 1dipA9 LEU 40 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.64 1dipA9 LEU 40 HB3 -0.02 0.30 0.22 -0.04 1.64 2.10 1dipA9 LEU 40 HG -0.05 -0.04 -0.24 -0.04 1.64 1.27 1dipA9 LEU 40 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1dipA9 LEU 40 HD23 -0.02 -0.05 -0.01 -0.04 0.89 0.77 1dipA9 LYS 41 H -0.01 0.31 -0.40 -0.55 8.42 7.78 1dipA9 LYS 41 HA -0.03 0.05 0.43 -0.75 4.32 4.03 1dipA9 LYS 41 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 1dipA9 LYS 41 HB3 0.01 0.03 0.14 -0.04 1.79 1.94 1dipA9 LYS 41 HG2 0.06 -0.02 0.04 -0.04 1.46 1.49 1dipA9 LYS 41 HG3 0.06 -0.06 0.02 -0.04 1.46 1.43 1dipA9 LYS 41 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1dipA9 LYS 41 HD3 0.03 0.05 -0.06 -0.04 1.68 1.65 1dipA9 LYS 41 HE2 0.05 0.02 -0.24 -0.04 2.99 2.78 1dipA9 LYS 41 HE3 0.07 -0.05 -0.01 -0.04 2.99 2.96 1dipA9 THR 42 H 0.00 0.24 -0.46 -0.55 8.28 7.51 1dipA9 THR 42 HA 0.02 0.07 0.52 -0.75 4.39 4.25 1dipA9 THR 42 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 1dipA9 THR 42 HG23 0.01 -0.05 0.04 -0.04 1.22 1.18 1dipA9 LEU 43 H -0.01 0.37 -0.25 -0.55 8.37 7.94 1dipA9 LEU 43 HA -0.00 0.04 0.45 -0.75 4.35 4.08 1dipA9 LEU 43 HB2 -0.01 0.29 0.24 -0.04 1.64 2.11 1dipA9 LEU 43 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 1dipA9 LEU 43 HG -0.01 0.01 0.09 -0.04 1.64 1.69 1dipA9 LEU 43 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1dipA9 LEU 43 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1dipA9 ALA 44 H -0.03 0.37 -0.42 -0.55 8.40 7.77 1dipA9 ALA 44 HA -0.04 0.15 0.50 -0.75 4.34 4.20 1dipA9 ALA 44 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 1dipA9 SER 45 H 0.01 0.24 -1.19 -0.55 8.46 6.97 1dipA9 SER 45 HA 0.11 -0.04 0.51 -0.75 4.49 4.31 1dipA9 SER 45 HB2 0.04 0.11 0.23 -0.04 3.95 4.30 1dipA9 SER 45 HB3 0.03 0.31 0.18 -0.04 3.93 4.41 1dipA9 PRO 46 HA 0.03 0.01 0.40 -0.51 4.44 4.37 1dipA9 PRO 46 HB2 0.02 0.02 0.18 -0.04 2.28 2.46 1dipA9 PRO 46 HB3 0.02 -0.04 0.09 -0.04 2.02 2.04 1dipA9 PRO 46 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 1dipA9 PRO 46 HG3 0.01 -0.03 0.10 -0.04 2.03 2.06 1dipA9 PRO 46 HD2 0.01 0.16 -0.38 -0.04 3.68 3.44 1dipA9 PRO 46 HD3 0.02 0.28 0.10 -0.04 3.65 4.00 1dipA9 GLU 47 H 0.08 0.40 0.16 -0.55 8.60 8.68 1dipA9 GLU 47 HA 0.10 -0.08 0.36 -0.75 4.29 3.92 1dipA9 GLU 47 HB2 0.03 0.05 -0.31 -0.04 2.09 1.82 1dipA9 GLU 47 HB3 0.04 -0.01 0.05 -0.04 1.99 2.02 1dipA9 GLU 47 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1dipA9 GLU 47 HG3 0.04 0.00 0.06 -0.04 2.34 2.40 1dipA9 GLN 48 H 0.16 -0.13 0.09 -0.55 8.47 8.03 1dipA9 GLN 48 HA 0.02 0.12 0.56 -0.75 4.36 4.30 1dipA9 GLN 48 HB2 -0.01 0.09 -0.66 -0.04 2.15 1.54 1dipA9 GLN 48 HB3 -0.09 -0.03 -0.11 -0.04 2.02 1.75 1dipA9 GLN 48 HG2 -0.05 -0.10 0.01 -0.04 2.40 2.23 1dipA9 GLN 48 HG3 -0.02 -0.06 0.17 -0.04 2.39 2.44 1dipA9 GLN 48 HE21 0.00 -0.10 0.07 -0.04 6.97 6.90 1dipA9 GLN 48 HE22 0.01 0.65 0.29 -0.04 7.69 8.60 1dipA9 LEU 49 H 0.26 -0.06 0.13 -0.55 8.37 8.15 1dipA9 LEU 49 HA 0.03 0.22 0.70 -0.75 4.35 4.54 1dipA9 LEU 49 HB2 -0.73 -0.11 0.01 -0.04 1.64 0.77 1dipA9 LEU 49 HB3 -0.20 0.02 0.13 -0.04 1.64 1.55 1dipA9 LEU 49 HG -0.26 0.22 -0.85 -0.04 1.64 0.71 1dipA9 LEU 49 HD13 -0.86 0.04 -0.06 -0.04 0.93 0.00 1dipA9 LEU 49 HD23 -0.51 -0.01 -0.06 -0.04 0.89 0.27 1dipA9 GLU 50 H 0.35 0.09 0.11 -0.55 8.60 8.60 1dipA9 GLU 50 HA 0.13 0.18 0.59 -0.75 4.29 4.44 1dipA9 GLU 50 HB2 0.13 -0.05 0.14 -0.04 2.09 2.27 1dipA9 GLU 50 HB3 0.08 0.07 0.08 -0.04 1.99 2.17 1dipA9 GLU 50 HG2 0.11 0.01 0.04 -0.04 2.34 2.46 1dipA9 GLU 50 HG3 0.17 -0.05 0.16 -0.04 2.34 2.57 1dipA9 LYS 51 H 0.27 0.01 0.05 -0.55 8.42 8.19 1dipA9 LYS 51 HA -0.83 0.05 0.86 -0.75 4.32 3.64 1dipA9 LYS 51 HB2 -0.28 0.28 0.07 -0.04 1.87 1.88 1dipA9 LYS 51 HB3 -0.18 0.07 -0.23 -0.04 1.79 1.41 1dipA9 LYS 51 HG2 -0.10 -0.20 0.18 -0.04 1.46 1.30 1dipA9 LYS 51 HG3 -0.07 0.33 0.02 -0.04 1.46 1.69 1dipA9 LYS 51 HD2 0.01 0.13 0.01 -0.04 1.69 1.81 1dipA9 LYS 51 HD3 0.01 -0.19 -0.12 -0.04 1.68 1.33 1dipA9 LYS 51 HE2 0.29 -0.24 0.22 -0.04 2.99 3.21 1dipA9 LYS 51 HE3 0.11 0.14 0.10 -0.04 2.99 3.29 1dipA9 PHE 52 H -0.05 0.14 0.15 -0.55 8.34 8.03 1dipA9 PHE 52 HA 0.00 0.08 0.36 -0.75 4.62 4.31 1dipA9 PHE 52 HB2 0.00 -0.01 0.18 -0.04 3.15 3.28 1dipA9 PHE 52 HB3 0.00 0.03 0.07 -0.04 3.06 3.12 1dipA9 PHE 52 HD2 0.00 -0.07 0.02 -0.04 7.28 7.18 1dipA9 PHE 52 HE2 0.00 -0.02 -0.21 -0.04 7.38 7.11 1dipA9 PHE 52 HZ 0.00 -0.04 -0.33 -0.04 7.32 6.92 1dipA9 GLN 53 H 0.55 0.12 0.23 -0.55 8.47 8.83 1dipA9 GLN 53 HA 0.07 0.02 0.37 -0.75 4.36 4.07 1dipA9 GLN 53 HB2 0.07 0.00 0.09 -0.04 2.15 2.27 1dipA9 GLN 53 HB3 0.21 0.07 0.17 -0.04 2.02 2.43 1dipA9 GLN 53 HG2 -0.11 0.21 0.21 -0.04 2.40 2.67 1dipA9 GLN 53 HG3 -0.01 -0.31 0.06 -0.04 2.39 2.09 1dipA9 GLN 53 HE21 0.20 0.21 -0.05 -0.04 6.97 7.29 1dipA9 GLN 53 HE22 0.35 -0.10 0.07 -0.04 7.69 7.97 1dipA9 SER 54 H -0.35 0.40 -0.79 -0.55 8.46 7.18 1dipA9 SER 54 HA -0.17 0.19 0.15 -0.75 4.49 3.91 1dipA9 SER 54 HB2 -0.05 0.10 0.33 -0.04 3.95 4.30 1dipA9 SER 54 HB3 -0.06 -0.18 0.15 -0.04 3.93 3.79 1dipA9 ARG 55 H -0.09 0.02 -0.45 -0.55 8.46 7.39 1dipA9 ARG 55 HA -0.03 0.11 0.41 -0.75 4.34 4.08 1dipA9 ARG 55 HB2 -0.00 0.01 0.04 -0.04 1.90 1.90 1dipA9 ARG 55 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 1dipA9 ARG 55 HG2 0.05 0.05 0.04 -0.04 1.67 1.77 1dipA9 ARG 55 HG3 -0.02 -0.28 0.08 -0.04 1.67 1.41 1dipA9 ARG 55 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 1dipA9 ARG 55 HD3 0.00 0.05 -0.60 -0.04 3.22 2.63 1dipA9 LEU 56 H -0.16 -0.05 -0.18 -0.55 8.37 7.43 1dipA9 LEU 56 HA -0.04 0.13 0.64 -0.75 4.35 4.33 1dipA9 LEU 56 HB2 -0.12 0.16 0.13 -0.04 1.64 1.76 1dipA9 LEU 56 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 1dipA9 LEU 56 HG -0.00 -0.04 0.07 -0.04 1.64 1.62 1dipA9 LEU 56 HD13 -0.89 -0.08 0.04 -0.04 0.93 -0.04 1dipA9 LEU 56 HD23 0.40 0.05 0.02 -0.04 0.89 1.32 1dipA9 SER 57 H -0.26 0.03 0.08 -0.55 8.46 7.76 1dipA9 SER 57 HA -0.07 0.21 0.77 -0.75 4.49 4.64 1dipA9 SER 57 HB2 -0.07 0.02 0.03 -0.04 3.95 3.88 1dipA9 SER 57 HB3 -0.19 0.13 0.26 -0.04 3.93 4.08 1dipA9 PRO 58 HA -0.06 0.10 0.47 -0.51 4.44 4.43 1dipA9 PRO 58 HB2 -0.03 -0.03 0.11 -0.04 2.28 2.28 1dipA9 PRO 58 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1dipA9 PRO 58 HG2 -0.03 -0.02 0.15 -0.04 2.03 2.08 1dipA9 PRO 58 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 1dipA9 PRO 58 HD2 -0.04 0.03 0.19 -0.04 3.68 3.81 1dipA9 PRO 58 HD3 -0.05 0.45 0.22 -0.04 3.65 4.23 1dipA9 GLU 59 H -0.07 0.20 0.12 -0.55 8.60 8.30 1dipA9 GLU 59 HA -0.03 -0.04 0.33 -0.75 4.29 3.80 1dipA9 GLU 59 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 1dipA9 GLU 59 HB3 -0.03 0.19 0.44 -0.04 1.99 2.55 1dipA9 GLU 59 HG2 -0.05 -0.01 -1.04 -0.04 2.34 1.21 1dipA9 GLU 59 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.02 1dipA9 GLU 60 H -0.03 0.07 0.16 -0.55 8.60 8.25 1dipA9 GLU 60 HA -0.03 0.07 0.71 -0.75 4.29 4.28 1dipA9 GLU 60 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.14 1dipA9 GLU 60 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1dipA9 GLU 60 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.28 1dipA9 GLU 60 HG3 -0.01 0.15 -0.04 -0.04 2.34 2.39 1dipA9 PRO 61 HA 0.00 0.08 0.49 -0.51 4.44 4.50 1dipA9 PRO 61 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 1dipA9 PRO 61 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1dipA9 PRO 61 HG2 -0.01 0.05 0.01 -0.04 2.03 2.03 1dipA9 PRO 61 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 1dipA9 PRO 61 HD2 -0.02 -0.04 0.20 -0.04 3.68 3.78 1dipA9 PRO 61 HD3 -0.01 0.12 0.22 -0.04 3.65 3.94 1dipA9 ALA 62 H 0.00 0.13 0.17 -0.55 8.40 8.16 1dipA9 ALA 62 HA -0.00 0.23 0.79 -0.75 4.34 4.60 1dipA9 ALA 62 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1dipA9 PRO 63 HA -0.00 0.03 0.51 -0.51 4.44 4.47 1dipA9 PRO 63 HB2 -0.00 0.06 -0.04 -0.04 2.28 2.26 1dipA9 PRO 63 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1dipA9 PRO 63 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1dipA9 PRO 63 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1dipA9 PRO 63 HD2 -0.00 0.13 0.17 -0.04 3.68 3.93 1dipA9 PRO 63 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 1dipA9 GLU 64 H 0.00 0.11 0.17 -0.55 8.60 8.33 1dipA9 GLU 64 HA 0.00 0.01 0.31 -0.75 4.29 3.86 1dipA9 GLU 64 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 1dipA9 GLU 64 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1dipA9 GLU 64 HG2 0.00 -0.07 -0.60 -0.04 2.34 1.62 1dipA9 GLU 64 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1dipA9 THR 65 H 0.00 -0.07 -0.34 -0.55 8.28 7.32 1dipA9 THR 65 HA 0.00 0.09 0.59 -0.75 4.39 4.31 1dipA9 THR 65 HB 0.00 0.04 0.07 -0.04 4.32 4.39 1dipA9 THR 65 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1dipA9 PRO 66 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1dipA9 PRO 66 HB2 0.00 -0.03 0.12 -0.04 2.28 2.33 1dipA9 PRO 66 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 1dipA9 PRO 66 HG2 0.00 0.07 0.03 -0.04 2.03 2.10 1dipA9 PRO 66 HG3 0.00 -0.01 0.09 -0.04 2.03 2.07 1dipA9 PRO 66 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1dipA9 PRO 66 HD3 0.00 0.19 0.28 -0.04 3.65 4.09 1dipA9 GLU 67 H 0.00 0.01 0.09 -0.55 8.60 8.16 1dipA9 GLU 67 HA 0.00 0.01 0.29 -0.75 4.29 3.85 1dipA9 GLU 67 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 1dipA9 GLU 67 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1dipA9 GLU 67 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1dipA9 GLU 67 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 1dipA9 ALA 68 H 0.00 -0.00 0.11 -0.55 8.40 7.96 1dipA9 ALA 68 HA 0.01 0.05 0.37 -0.75 4.34 4.01 1dipA9 ALA 68 HB3 0.00 -0.02 0.14 -0.04 1.41 1.50 1dipA9 PRO 69 HA 0.00 0.04 0.44 -0.51 4.44 4.41 1dipA9 PRO 69 HB2 0.00 -0.00 0.14 -0.04 2.28 2.38 1dipA9 PRO 69 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 1dipA9 PRO 69 HG2 0.00 -0.04 -0.03 -0.04 2.03 1.93 1dipA9 PRO 69 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1dipA9 PRO 69 HD2 0.01 -0.05 0.12 -0.04 3.68 3.71 1dipA9 PRO 69 HD3 0.00 0.39 -0.09 -0.04 3.65 3.91 1dipA9 GLU 70 H 0.00 0.17 0.14 -0.55 8.60 8.36 1dipA9 GLU 70 HA 0.00 0.15 0.68 -0.75 4.29 4.36 1dipA9 GLU 70 HB2 0.00 -0.06 -0.10 -0.04 2.09 1.89 1dipA9 GLU 70 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 1dipA9 GLU 70 HG2 0.00 0.12 0.13 -0.04 2.34 2.55 1dipA9 GLU 70 HG3 0.00 -0.00 -0.11 -0.04 2.34 2.19 1dipA9 ALA 71 H 0.00 0.07 0.11 -0.55 8.40 8.04 1dipA9 ALA 71 HA 0.00 0.07 0.45 -0.75 4.34 4.11 1dipA9 ALA 71 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1dipA9 PRO 72 HA 0.00 0.05 0.44 -0.51 4.44 4.42 1dipA9 PRO 72 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1dipA9 PRO 72 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1dipA9 PRO 72 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1dipA9 PRO 72 HG3 0.00 0.05 0.09 -0.04 2.03 2.12 1dipA9 PRO 72 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 1dipA9 PRO 72 HD3 0.00 0.18 0.25 -0.04 3.65 4.04 1dipA9 GLY 73 H 0.00 0.03 0.10 -0.55 8.43 8.02 1dipA9 GLY 73 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 1dipA9 GLY 73 HA3 0.00 0.18 0.68 -0.51 4.01 4.36 1dipA9 GLY 74 H 0.00 -0.03 0.01 -0.55 8.43 7.86 1dipA9 GLY 74 HA2 0.00 0.26 0.73 -0.51 4.01 4.49 1dipA9 GLY 74 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1dipA9 SER 75 H 0.00 0.13 0.04 -0.55 8.46 8.09 1dipA9 SER 75 HA 0.00 0.25 0.92 -0.75 4.49 4.90 1dipA9 SER 75 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 1dipA9 SER 75 HB3 0.00 -0.03 0.20 -0.04 3.93 4.06 1dipA9 ALA 76 H 0.00 0.28 -0.04 -0.55 8.40 8.09 1dipA9 ALA 76 HA 0.00 0.19 0.91 -0.75 4.34 4.69 1dipA9 ALA 76 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 1dipA9 VAL 77 H 0.00 0.18 0.05 -0.55 8.24 7.92 1dipA9 VAL 77 HA 0.00 0.27 0.74 -0.75 4.13 4.39 1dipA9 VAL 77 HB 0.00 0.00 0.07 -0.04 2.12 2.15 1dipA9 VAL 77 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1dipA9 VAL 77 HG23 0.00 0.03 -0.23 -0.04 0.95 0.72