============================================================================= 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 6.458 -0.988 -4.630 -99.200 -91.000 TYR 10 0.840 4.535 4.368 -8.629 -99.200 -91.000 PHE 52 1.000 28.262 25.411 37.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dipA7 MET 1 H -0.02 0.00 0.03 -0.55 8.47 7.93 1dipA7 MET 1 HA -0.03 -0.07 0.18 -0.75 4.52 3.85 1dipA7 MET 1 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 1dipA7 MET 1 HB3 -0.02 -0.00 0.14 -0.04 2.03 2.11 1dipA7 MET 1 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 1dipA7 MET 1 HG3 -0.02 -0.03 0.06 -0.04 2.56 2.54 1dipA7 MET 1 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 1dipA7 ASP 2 H -0.04 0.11 0.15 -0.55 8.40 8.07 1dipA7 ASP 2 HA -0.05 0.20 0.73 -0.75 4.63 4.75 1dipA7 ASP 2 HB2 -0.03 -0.01 -0.14 -0.04 2.71 2.49 1dipA7 ASP 2 HB3 -0.04 0.02 0.06 -0.04 2.70 2.70 1dipA7 LEU 3 H -0.06 0.07 0.15 -0.55 8.37 7.98 1dipA7 LEU 3 HA -0.09 0.18 0.51 -0.75 4.35 4.20 1dipA7 LEU 3 HB2 -0.08 0.08 0.07 -0.04 1.64 1.67 1dipA7 LEU 3 HB3 -0.06 0.03 0.12 -0.04 1.64 1.68 1dipA7 LEU 3 HG -0.06 0.04 -0.20 -0.04 1.64 1.37 1dipA7 LEU 3 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 1dipA7 LEU 3 HD23 -0.04 -0.01 0.07 -0.04 0.89 0.87 1dipA7 VAL 4 H -0.14 0.08 -0.22 -0.55 8.24 7.41 1dipA7 VAL 4 HA -0.73 0.10 0.41 -0.75 4.13 3.16 1dipA7 VAL 4 HB -0.26 0.08 0.02 -0.04 2.12 1.92 1dipA7 VAL 4 HG13 -0.07 0.00 -0.02 -0.04 0.97 0.84 1dipA7 VAL 4 HG23 -0.13 -0.01 -0.19 -0.04 0.95 0.58 1dipA7 LYS 5 H -0.17 0.13 -0.58 -0.55 8.42 7.24 1dipA7 LYS 5 HA -0.09 0.11 0.42 -0.75 4.32 4.00 1dipA7 LYS 5 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 1dipA7 LYS 5 HB3 -0.04 0.04 -0.05 -0.04 1.79 1.70 1dipA7 LYS 5 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1dipA7 LYS 5 HG3 -0.02 0.02 0.09 -0.04 1.46 1.50 1dipA7 LYS 5 HD2 -0.07 -0.12 -0.08 -0.04 1.69 1.37 1dipA7 LYS 5 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.63 1dipA7 LYS 5 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1dipA7 LYS 5 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1dipA7 ASN 6 H -0.10 0.25 -0.47 -0.55 8.53 7.67 1dipA7 ASN 6 HA 0.13 0.16 0.77 -0.75 4.76 5.06 1dipA7 ASN 6 HB2 -0.02 0.00 -0.05 -0.04 2.88 2.78 1dipA7 ASN 6 HB3 -0.00 0.00 0.09 -0.04 2.79 2.83 1dipA7 ASN 6 HD21 0.05 -0.02 0.06 -0.04 7.03 7.08 1dipA7 ASN 6 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 1dipA7 HIS 7 H 0.07 0.20 -0.08 -0.55 8.41 8.06 1dipA7 HIS 7 HA 0.11 0.05 0.45 -0.75 4.63 4.49 1dipA7 HIS 7 HB2 0.25 -0.07 0.13 -0.04 3.26 3.53 1dipA7 HIS 7 HB3 0.07 0.04 0.06 -0.04 3.20 3.32 1dipA7 HIS 7 HD2 0.05 -0.08 -0.02 -0.04 6.97 6.88 1dipA7 HIS 7 HE1 0.04 -0.07 -0.04 -0.04 7.75 7.64 1dipA7 LEU 8 H 0.52 -0.04 -1.14 -0.55 8.37 7.17 1dipA7 LEU 8 HA -0.10 0.06 0.43 -0.75 4.35 3.99 1dipA7 LEU 8 HB2 0.04 -0.17 0.08 -0.04 1.64 1.55 1dipA7 LEU 8 HB3 0.07 0.16 -0.07 -0.04 1.64 1.76 1dipA7 LEU 8 HG 0.27 0.08 -0.23 -0.04 1.64 1.71 1dipA7 LEU 8 HD13 0.18 0.05 -0.36 -0.04 0.93 0.75 1dipA7 LEU 8 HD23 0.08 0.01 -0.02 -0.04 0.89 0.93 1dipA7 MET 9 H 0.01 0.18 0.02 -0.55 8.47 8.13 1dipA7 MET 9 HA -0.01 0.05 0.24 -0.75 4.52 4.04 1dipA7 MET 9 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 1dipA7 MET 9 HB3 0.09 -0.05 -0.03 -0.04 2.03 2.00 1dipA7 MET 9 HG2 0.02 0.02 -0.12 -0.04 2.63 2.50 1dipA7 MET 9 HG3 0.03 0.00 -0.02 -0.04 2.56 2.52 1dipA7 MET 9 HE3 0.03 0.01 -0.11 -0.04 2.10 1.98 1dipA7 TYR 10 H 0.19 0.10 0.20 -0.55 8.29 8.23 1dipA7 TYR 10 HA 0.01 -0.05 0.37 -0.75 4.56 4.14 1dipA7 TYR 10 HB2 0.02 -0.08 0.14 -0.04 3.06 3.09 1dipA7 TYR 10 HB3 0.03 0.21 0.26 -0.04 2.98 3.44 1dipA7 TYR 10 HD2 0.04 0.09 -0.13 -0.04 7.15 7.11 1dipA7 TYR 10 HE2 0.05 -0.03 0.11 -0.04 6.85 6.94 1dipA7 ALA 11 H -0.59 0.39 -0.65 -0.55 8.40 7.00 1dipA7 ALA 11 HA -0.56 0.13 0.79 -0.75 4.34 3.95 1dipA7 ALA 11 HB3 -1.13 0.07 0.04 -0.04 1.41 0.35 1dipA7 VAL 12 H -0.27 0.19 -0.41 -0.55 8.24 7.20 1dipA7 VAL 12 HA -0.09 -0.29 0.16 -0.75 4.13 3.16 1dipA7 VAL 12 HB -0.11 0.17 -0.50 -0.04 2.12 1.64 1dipA7 VAL 12 HG13 -0.10 -0.00 -0.10 -0.04 0.97 0.73 1dipA7 VAL 12 HG23 -0.05 -0.06 -0.19 -0.04 0.95 0.61 1dipA7 ARG 13 H -0.25 0.24 -0.00 -0.55 8.46 7.90 1dipA7 ARG 13 HA -0.14 -0.05 0.28 -0.75 4.34 3.68 1dipA7 ARG 13 HB2 -0.25 0.32 0.07 -0.04 1.90 2.00 1dipA7 ARG 13 HB3 -0.33 -0.02 -0.11 -0.04 1.80 1.30 1dipA7 ARG 13 HG2 0.07 -0.02 0.03 -0.04 1.67 1.70 1dipA7 ARG 13 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.58 1dipA7 ARG 13 HD2 -0.18 -0.06 -0.07 -0.04 3.22 2.87 1dipA7 ARG 13 HD3 -0.08 0.03 0.05 -0.04 3.22 3.18 1dipA7 GLU 14 H -0.09 0.05 0.19 -0.55 8.60 8.20 1dipA7 GLU 14 HA -0.05 -0.04 0.33 -0.75 4.29 3.78 1dipA7 GLU 14 HB2 -0.08 -0.10 -0.32 -0.04 2.09 1.54 1dipA7 GLU 14 HB3 -0.09 0.18 0.42 -0.04 1.99 2.46 1dipA7 GLU 14 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1dipA7 GLU 14 HG3 -0.01 -0.02 0.16 -0.04 2.34 2.43 1dipA7 GLU 15 H -0.06 0.12 0.14 -0.55 8.60 8.25 1dipA7 GLU 15 HA -0.03 -0.03 0.34 -0.75 4.29 3.81 1dipA7 GLU 15 HB2 -0.03 -0.14 0.07 -0.04 2.09 1.95 1dipA7 GLU 15 HB3 -0.03 0.24 0.30 -0.04 1.99 2.47 1dipA7 GLU 15 HG2 -0.08 0.08 -1.09 -0.04 2.34 1.21 1dipA7 GLU 15 HG3 -0.06 -0.02 -0.27 -0.04 2.34 1.94 1dipA7 VAL 16 H -0.03 0.11 0.16 -0.55 8.24 7.94 1dipA7 VAL 16 HA -0.04 0.26 0.86 -0.75 4.13 4.46 1dipA7 VAL 16 HB -0.02 -0.27 0.12 -0.04 2.12 1.91 1dipA7 VAL 16 HG13 -0.02 0.01 0.13 -0.04 0.97 1.04 1dipA7 VAL 16 HG23 -0.02 0.05 0.01 -0.04 0.95 0.95 1dipA7 GLU 17 H -0.04 0.25 0.19 -0.55 8.60 8.46 1dipA7 GLU 17 HA -0.03 0.13 0.41 -0.75 4.29 4.04 1dipA7 GLU 17 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 1dipA7 GLU 17 HB3 -0.04 0.16 0.11 -0.04 1.99 2.18 1dipA7 GLU 17 HG2 -0.03 0.02 0.18 -0.04 2.34 2.47 1dipA7 GLU 17 HG3 -0.02 -0.16 0.09 -0.04 2.34 2.21 1dipA7 ILE 18 H -0.02 0.09 -0.13 -0.55 8.25 7.64 1dipA7 ILE 18 HA -0.01 0.15 0.46 -0.75 4.18 4.03 1dipA7 ILE 18 HB -0.01 -0.06 0.09 -0.04 1.89 1.87 1dipA7 ILE 18 HG12 -0.01 0.09 0.03 -0.04 1.49 1.56 1dipA7 ILE 18 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.14 1dipA7 ILE 18 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.85 1dipA7 ILE 18 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 1dipA7 LEU 19 H -0.01 0.06 -0.16 -0.55 8.37 7.71 1dipA7 LEU 19 HA -0.01 0.11 0.45 -0.75 4.35 4.15 1dipA7 LEU 19 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.68 1dipA7 LEU 19 HB3 -0.01 0.07 0.06 -0.04 1.64 1.72 1dipA7 LEU 19 HG -0.01 0.03 0.02 -0.04 1.64 1.65 1dipA7 LEU 19 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 1dipA7 LEU 19 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 1dipA7 LYS 20 H -0.02 0.38 -0.39 -0.55 8.42 7.83 1dipA7 LYS 20 HA -0.01 0.08 0.53 -0.75 4.32 4.16 1dipA7 LYS 20 HB2 -0.02 0.08 0.04 -0.04 1.87 1.93 1dipA7 LYS 20 HB3 -0.02 0.08 0.13 -0.04 1.79 1.94 1dipA7 LYS 20 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1dipA7 LYS 20 HG3 -0.00 -0.01 -0.13 -0.04 1.46 1.27 1dipA7 LYS 20 HD2 -0.00 0.02 0.06 -0.04 1.69 1.72 1dipA7 LYS 20 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1dipA7 LYS 20 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1dipA7 LYS 20 HE3 0.00 -0.13 0.18 -0.04 2.99 3.01 1dipA7 GLU 21 H -0.01 0.49 -0.13 -0.55 8.60 8.40 1dipA7 GLU 21 HA -0.00 0.06 0.54 -0.75 4.29 4.14 1dipA7 GLU 21 HB2 -0.01 0.15 0.23 -0.04 2.09 2.42 1dipA7 GLU 21 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1dipA7 GLU 21 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 1dipA7 GLU 21 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1dipA7 GLN 22 H -0.01 0.36 -0.30 -0.55 8.47 7.98 1dipA7 GLN 22 HA -0.00 0.09 0.54 -0.75 4.36 4.23 1dipA7 GLN 22 HB2 -0.01 0.20 0.21 -0.04 2.15 2.52 1dipA7 GLN 22 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 1dipA7 GLN 22 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 1dipA7 GLN 22 HG3 -0.00 0.00 0.01 -0.04 2.39 2.36 1dipA7 GLN 22 HE21 -0.01 0.05 -0.16 -0.04 6.97 6.81 1dipA7 GLN 22 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 1dipA7 ILE 23 H -0.00 0.40 -0.24 -0.55 8.25 7.86 1dipA7 ILE 23 HA 0.00 0.08 0.55 -0.75 4.18 4.06 1dipA7 ILE 23 HB -0.00 0.06 0.17 -0.04 1.89 2.07 1dipA7 ILE 23 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 1dipA7 ILE 23 HG13 0.00 -0.07 0.04 -0.04 1.21 1.14 1dipA7 ILE 23 HG23 0.00 -0.01 0.20 -0.04 0.93 1.09 1dipA7 ILE 23 HD13 0.00 0.00 0.03 -0.04 0.88 0.88 1dipA7 ARG 24 H 0.00 0.50 -0.14 -0.55 8.46 8.27 1dipA7 ARG 24 HA 0.00 0.07 0.53 -0.75 4.34 4.19 1dipA7 ARG 24 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 1dipA7 ARG 24 HB3 0.01 0.08 0.16 -0.04 1.80 2.00 1dipA7 ARG 24 HG2 0.00 -0.02 0.10 -0.04 1.67 1.71 1dipA7 ARG 24 HG3 0.00 0.06 0.15 -0.04 1.67 1.84 1dipA7 ARG 24 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1dipA7 ARG 24 HD3 0.00 -0.07 -0.44 -0.04 3.22 2.68 1dipA7 GLU 25 H 0.00 0.29 -0.50 -0.55 8.60 7.84 1dipA7 GLU 25 HA 0.00 0.06 0.57 -0.75 4.29 4.17 1dipA7 GLU 25 HB2 -0.00 0.10 0.29 -0.04 2.09 2.43 1dipA7 GLU 25 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 1dipA7 GLU 25 HG2 0.00 0.05 0.12 -0.04 2.34 2.47 1dipA7 GLU 25 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 1dipA7 LEU 26 H 0.00 0.30 -0.42 -0.55 8.37 7.70 1dipA7 LEU 26 HA 0.00 0.07 0.60 -0.75 4.35 4.26 1dipA7 LEU 26 HB2 0.00 0.28 0.32 -0.04 1.64 2.19 1dipA7 LEU 26 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1dipA7 LEU 26 HG 0.00 -0.02 0.04 -0.04 1.64 1.61 1dipA7 LEU 26 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1dipA7 LEU 26 HD23 -0.00 0.06 0.00 -0.04 0.89 0.91 1dipA7 VAL 27 H 0.00 0.34 -0.30 -0.55 8.24 7.74 1dipA7 VAL 27 HA 0.00 0.09 0.58 -0.75 4.13 4.04 1dipA7 VAL 27 HB 0.00 0.05 0.21 -0.04 2.12 2.34 1dipA7 VAL 27 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1dipA7 VAL 27 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 1dipA7 GLU 28 H 0.00 0.39 -0.25 -0.55 8.60 8.19 1dipA7 GLU 28 HA 0.00 0.07 0.57 -0.75 4.29 4.18 1dipA7 GLU 28 HB2 0.00 0.32 0.27 -0.04 2.09 2.64 1dipA7 GLU 28 HB3 0.00 -0.00 -0.00 -0.04 1.99 1.95 1dipA7 GLU 28 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1dipA7 GLU 28 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1dipA7 LYS 29 H 0.00 0.32 -0.39 -0.55 8.42 7.79 1dipA7 LYS 29 HA 0.00 0.05 0.53 -0.75 4.32 4.15 1dipA7 LYS 29 HB2 0.00 0.07 0.27 -0.04 1.87 2.16 1dipA7 LYS 29 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1dipA7 LYS 29 HG2 0.00 0.04 0.13 -0.04 1.46 1.59 1dipA7 LYS 29 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1dipA7 LYS 29 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1dipA7 LYS 29 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 1dipA7 LYS 29 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1dipA7 LYS 29 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1dipA7 ASN 30 H 0.00 0.34 -0.40 -0.55 8.53 7.93 1dipA7 ASN 30 HA 0.00 0.06 0.51 -0.75 4.76 4.58 1dipA7 ASN 30 HB2 0.00 0.38 0.26 -0.04 2.88 3.48 1dipA7 ASN 30 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 1dipA7 ASN 30 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 1dipA7 ASN 30 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 1dipA7 SER 31 H 0.00 0.41 -0.29 -0.55 8.46 8.03 1dipA7 SER 31 HA 0.00 0.06 0.50 -0.75 4.49 4.30 1dipA7 SER 31 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 1dipA7 SER 31 HB3 0.00 0.12 0.18 -0.04 3.93 4.19 1dipA7 GLN 32 H 0.00 0.40 -0.36 -0.55 8.47 7.97 1dipA7 GLN 32 HA 0.00 0.06 0.54 -0.75 4.36 4.20 1dipA7 GLN 32 HB2 0.00 0.07 0.21 -0.04 2.15 2.40 1dipA7 GLN 32 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 1dipA7 GLN 32 HG2 0.00 -0.07 0.05 -0.04 2.40 2.35 1dipA7 GLN 32 HG3 0.00 0.11 0.14 -0.04 2.39 2.60 1dipA7 GLN 32 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1dipA7 GLN 32 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1dipA7 LEU 33 H 0.00 0.48 -0.24 -0.55 8.37 8.07 1dipA7 LEU 33 HA 0.00 0.06 0.62 -0.75 4.35 4.27 1dipA7 LEU 33 HB2 0.00 -0.04 0.11 -0.04 1.64 1.66 1dipA7 LEU 33 HB3 0.00 0.02 0.13 -0.04 1.64 1.75 1dipA7 LEU 33 HG 0.00 0.01 0.36 -0.04 1.64 1.97 1dipA7 LEU 33 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 1dipA7 LEU 33 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1dipA7 GLU 34 H 0.00 0.30 -0.45 -0.55 8.60 7.90 1dipA7 GLU 34 HA -0.00 0.08 0.61 -0.75 4.29 4.23 1dipA7 GLU 34 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1dipA7 GLU 34 HB3 0.00 0.29 0.19 -0.04 1.99 2.43 1dipA7 GLU 34 HG2 0.00 -0.08 0.11 -0.04 2.34 2.33 1dipA7 GLU 34 HG3 0.00 0.19 0.12 -0.04 2.34 2.61 1dipA7 ARG 35 H 0.00 0.33 -0.32 -0.55 8.46 7.92 1dipA7 ARG 35 HA -0.00 0.09 0.57 -0.75 4.34 4.24 1dipA7 ARG 35 HB2 0.00 0.12 0.17 -0.04 1.90 2.16 1dipA7 ARG 35 HB3 -0.00 0.07 0.15 -0.04 1.80 1.99 1dipA7 ARG 35 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 1dipA7 ARG 35 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 1dipA7 ARG 35 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 1dipA7 ARG 35 HD3 0.00 0.03 0.04 -0.04 3.22 3.24 1dipA7 GLU 36 H -0.00 0.43 -0.16 -0.55 8.60 8.32 1dipA7 GLU 36 HA -0.00 0.07 0.53 -0.75 4.29 4.13 1dipA7 GLU 36 HB2 -0.00 0.24 0.26 -0.04 2.09 2.55 1dipA7 GLU 36 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 1dipA7 GLU 36 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 1dipA7 GLU 36 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1dipA7 ASN 37 H -0.00 0.31 -0.48 -0.55 8.53 7.81 1dipA7 ASN 37 HA -0.00 0.06 0.54 -0.75 4.76 4.60 1dipA7 ASN 37 HB2 -0.00 0.12 0.19 -0.04 2.88 3.14 1dipA7 ASN 37 HB3 -0.00 0.03 0.17 -0.04 2.79 2.95 1dipA7 ASN 37 HD21 -0.00 0.04 -0.22 -0.04 7.03 6.81 1dipA7 ASN 37 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 1dipA7 THR 38 H -0.00 0.30 -0.44 -0.55 8.28 7.60 1dipA7 THR 38 HA -0.00 0.07 0.54 -0.75 4.39 4.24 1dipA7 THR 38 HB -0.00 0.06 0.23 -0.04 4.32 4.57 1dipA7 THR 38 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1dipA7 LEU 39 H -0.00 0.33 -0.39 -0.55 8.37 7.75 1dipA7 LEU 39 HA -0.00 0.06 0.55 -0.75 4.35 4.20 1dipA7 LEU 39 HB2 -0.00 0.26 0.26 -0.04 1.64 2.12 1dipA7 LEU 39 HB3 -0.00 0.00 -0.00 -0.04 1.64 1.60 1dipA7 LEU 39 HG -0.00 -0.03 0.09 -0.04 1.64 1.66 1dipA7 LEU 39 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1dipA7 LEU 39 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1dipA7 LEU 40 H -0.00 0.39 -0.27 -0.55 8.37 7.94 1dipA7 LEU 40 HA -0.01 0.06 0.55 -0.75 4.35 4.20 1dipA7 LEU 40 HB2 -0.00 0.25 0.23 -0.04 1.64 2.08 1dipA7 LEU 40 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 1dipA7 LEU 40 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1dipA7 LEU 40 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1dipA7 LEU 40 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 1dipA7 LYS 41 H -0.00 0.34 -0.35 -0.55 8.42 7.85 1dipA7 LYS 41 HA -0.01 0.08 0.42 -0.75 4.32 4.06 1dipA7 LYS 41 HB2 -0.00 0.22 0.18 -0.04 1.87 2.23 1dipA7 LYS 41 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 1dipA7 LYS 41 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1dipA7 LYS 41 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1dipA7 LYS 41 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 1dipA7 LYS 41 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 1dipA7 LYS 41 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1dipA7 LYS 41 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1dipA7 THR 42 H -0.01 0.36 -0.32 -0.55 8.28 7.77 1dipA7 THR 42 HA -0.01 0.07 0.51 -0.75 4.39 4.20 1dipA7 THR 42 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 1dipA7 THR 42 HG23 -0.01 0.02 0.06 -0.04 1.22 1.26 1dipA7 LEU 43 H -0.01 0.41 -0.26 -0.55 8.37 7.97 1dipA7 LEU 43 HA -0.01 0.02 0.47 -0.75 4.35 4.07 1dipA7 LEU 43 HB2 -0.01 0.21 0.22 -0.04 1.64 2.03 1dipA7 LEU 43 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 1dipA7 LEU 43 HG -0.01 -0.02 0.04 -0.04 1.64 1.60 1dipA7 LEU 43 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.93 1dipA7 LEU 43 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1dipA7 ALA 44 H -0.01 0.38 -0.47 -0.55 8.40 7.75 1dipA7 ALA 44 HA -0.03 0.02 0.62 -0.75 4.34 4.20 1dipA7 ALA 44 HB3 -0.02 0.08 0.10 -0.04 1.41 1.53 1dipA7 SER 45 H -0.02 0.20 -0.87 -0.55 8.46 7.23 1dipA7 SER 45 HA -0.02 0.02 0.52 -0.75 4.49 4.26 1dipA7 SER 45 HB2 -0.01 0.12 0.31 -0.04 3.95 4.33 1dipA7 SER 45 HB3 -0.01 -0.08 0.03 -0.04 3.93 3.83 1dipA7 PRO 46 HA -0.02 0.05 0.51 -0.51 4.44 4.47 1dipA7 PRO 46 HB2 -0.02 0.07 0.05 -0.04 2.28 2.34 1dipA7 PRO 46 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.03 1dipA7 PRO 46 HG2 -0.02 0.02 0.16 -0.04 2.03 2.14 1dipA7 PRO 46 HG3 -0.01 -0.01 0.12 -0.04 2.03 2.09 1dipA7 PRO 46 HD2 -0.02 0.10 -0.25 -0.04 3.68 3.47 1dipA7 PRO 46 HD3 -0.01 0.24 0.24 -0.04 3.65 4.07 1dipA7 GLU 47 H -0.03 0.20 -0.03 -0.55 8.60 8.19 1dipA7 GLU 47 HA -0.06 0.05 0.32 -0.75 4.29 3.85 1dipA7 GLU 47 HB2 -0.07 0.25 -0.37 -0.04 2.09 1.86 1dipA7 GLU 47 HB3 -0.11 -0.43 0.14 -0.04 1.99 1.56 1dipA7 GLU 47 HG2 -0.05 0.05 0.01 -0.04 2.34 2.32 1dipA7 GLU 47 HG3 -0.04 0.47 -0.29 -0.04 2.34 2.44 1dipA7 GLN 48 H -0.13 -0.01 0.17 -0.55 8.47 7.95 1dipA7 GLN 48 HA -0.06 0.28 0.89 -0.75 4.36 4.72 1dipA7 GLN 48 HB2 -0.06 -0.01 -0.06 -0.04 2.15 1.98 1dipA7 GLN 48 HB3 -0.08 0.02 -0.00 -0.04 2.02 1.91 1dipA7 GLN 48 HG2 -0.03 -0.02 0.16 -0.04 2.40 2.48 1dipA7 GLN 48 HG3 -0.03 0.05 0.05 -0.04 2.39 2.42 1dipA7 GLN 48 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1dipA7 GLN 48 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1dipA7 LEU 49 H -0.24 -0.10 0.11 -0.55 8.37 7.59 1dipA7 LEU 49 HA -0.18 0.21 0.56 -0.75 4.35 4.18 1dipA7 LEU 49 HB2 -1.58 0.01 0.09 -0.04 1.64 0.12 1dipA7 LEU 49 HB3 -0.45 0.10 -0.10 -0.04 1.64 1.15 1dipA7 LEU 49 HG -2.22 -0.23 -0.53 -0.04 1.64 -1.38 1dipA7 LEU 49 HD13 -0.23 0.12 -0.61 -0.04 0.93 0.17 1dipA7 LEU 49 HD23 -0.60 0.13 -0.30 -0.04 0.89 0.08 1dipA7 GLU 50 H -0.15 0.13 -0.03 -0.55 8.60 8.00 1dipA7 GLU 50 HA -0.09 0.13 0.26 -0.75 4.29 3.83 1dipA7 GLU 50 HB2 -0.04 0.02 0.20 -0.04 2.09 2.23 1dipA7 GLU 50 HB3 -0.05 0.06 0.02 -0.04 1.99 1.98 1dipA7 GLU 50 HG2 -0.07 -0.21 -0.84 -0.04 2.34 1.17 1dipA7 GLU 50 HG3 -0.05 0.28 -0.35 -0.04 2.34 2.18 1dipA7 LYS 51 H -0.26 -0.15 -0.54 -0.55 8.42 6.91 1dipA7 LYS 51 HA -0.05 0.06 0.36 -0.75 4.32 3.93 1dipA7 LYS 51 HB2 -0.03 0.34 -0.42 -0.04 1.87 1.72 1dipA7 LYS 51 HB3 0.07 -0.29 0.01 -0.04 1.79 1.54 1dipA7 LYS 51 HG2 0.08 -0.09 -0.10 -0.04 1.46 1.30 1dipA7 LYS 51 HG3 0.03 0.06 0.12 -0.04 1.46 1.62 1dipA7 LYS 51 HD2 0.09 -0.05 -0.06 -0.04 1.69 1.63 1dipA7 LYS 51 HD3 0.09 0.08 -0.05 -0.04 1.68 1.76 1dipA7 LYS 51 HE2 0.45 -0.12 -0.09 -0.04 2.99 3.20 1dipA7 LYS 51 HE3 0.19 -0.02 -0.06 -0.04 2.99 3.06 1dipA7 PHE 52 H -0.72 0.16 -0.03 -0.55 8.34 7.19 1dipA7 PHE 52 HA 0.00 0.23 0.65 -0.75 4.62 4.74 1dipA7 PHE 52 HB2 0.00 -0.19 0.21 -0.04 3.15 3.14 1dipA7 PHE 52 HB3 0.00 0.12 0.04 -0.04 3.06 3.18 1dipA7 PHE 52 HD2 0.00 -0.09 0.05 -0.04 7.28 7.20 1dipA7 PHE 52 HE2 0.00 0.03 0.02 -0.04 7.38 7.39 1dipA7 PHE 52 HZ 0.00 0.14 -0.01 -0.04 7.32 7.42 1dipA7 GLN 53 H 0.56 0.08 0.11 -0.55 8.47 8.67 1dipA7 GLN 53 HA 0.09 0.18 0.54 -0.75 4.36 4.42 1dipA7 GLN 53 HB2 0.11 0.07 0.07 -0.04 2.15 2.36 1dipA7 GLN 53 HB3 0.20 -0.07 0.17 -0.04 2.02 2.28 1dipA7 GLN 53 HG2 0.10 0.08 -0.41 -0.04 2.40 2.14 1dipA7 GLN 53 HG3 0.07 0.04 -0.06 -0.04 2.39 2.40 1dipA7 GLN 53 HE21 0.25 -0.07 0.14 -0.04 6.97 7.24 1dipA7 GLN 53 HE22 0.03 0.10 -0.11 -0.04 7.69 7.67 1dipA7 SER 54 H 0.65 -0.21 0.10 -0.55 8.46 8.46 1dipA7 SER 54 HA 0.10 0.06 0.12 -0.75 4.49 4.02 1dipA7 SER 54 HB2 0.03 0.13 0.34 -0.04 3.95 4.41 1dipA7 SER 54 HB3 0.09 -0.08 -0.47 -0.04 3.93 3.42 1dipA7 ARG 55 H 0.35 -0.19 0.12 -0.55 8.46 8.19 1dipA7 ARG 55 HA 0.11 0.12 0.36 -0.75 4.34 4.18 1dipA7 ARG 55 HB2 0.02 0.00 0.21 -0.04 1.90 2.08 1dipA7 ARG 55 HB3 0.07 0.23 0.14 -0.04 1.80 2.20 1dipA7 ARG 55 HG2 0.06 0.09 -0.31 -0.04 1.67 1.47 1dipA7 ARG 55 HG3 0.09 -0.24 -0.27 -0.04 1.67 1.20 1dipA7 ARG 55 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1dipA7 ARG 55 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1dipA7 LEU 56 H -0.63 0.09 0.17 -0.55 8.37 7.46 1dipA7 LEU 56 HA -0.18 0.28 1.01 -0.75 4.35 4.72 1dipA7 LEU 56 HB2 -0.30 0.07 0.13 -0.04 1.64 1.51 1dipA7 LEU 56 HB3 -0.23 0.02 0.07 -0.04 1.64 1.45 1dipA7 LEU 56 HG -0.50 0.05 0.03 -0.04 1.64 1.18 1dipA7 LEU 56 HD13 -0.45 -0.08 0.05 -0.04 0.93 0.40 1dipA7 LEU 56 HD23 -1.99 0.04 -0.05 -0.04 0.89 -1.15 1dipA7 SER 57 H -0.25 -0.08 0.01 -0.55 8.46 7.59 1dipA7 SER 57 HA -0.06 0.07 0.37 -0.75 4.49 4.12 1dipA7 SER 57 HB2 -0.11 0.18 0.23 -0.04 3.95 4.21 1dipA7 SER 57 HB3 -0.17 -0.14 -0.21 -0.04 3.93 3.37 1dipA7 PRO 58 HA 0.08 0.00 0.53 -0.51 4.44 4.54 1dipA7 PRO 58 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1dipA7 PRO 58 HB3 0.03 0.00 0.09 -0.04 2.02 2.11 1dipA7 PRO 58 HG2 0.01 0.04 0.11 -0.04 2.03 2.16 1dipA7 PRO 58 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1dipA7 PRO 58 HD2 -0.01 0.15 0.18 -0.04 3.68 3.96 1dipA7 PRO 58 HD3 -0.01 0.09 0.11 -0.04 3.65 3.80 1dipA7 GLU 59 H 0.10 0.06 0.21 -0.55 8.60 8.42 1dipA7 GLU 59 HA 0.06 0.03 0.31 -0.75 4.29 3.93 1dipA7 GLU 59 HB2 0.03 0.25 -0.24 -0.04 2.09 2.09 1dipA7 GLU 59 HB3 0.03 -0.14 0.14 -0.04 1.99 1.99 1dipA7 GLU 59 HG2 0.02 0.00 -0.02 -0.04 2.34 2.31 1dipA7 GLU 59 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1dipA7 GLU 60 H 0.04 0.08 0.00 -0.55 8.60 8.18 1dipA7 GLU 60 HA 0.04 0.07 0.35 -0.75 4.29 3.99 1dipA7 GLU 60 HB2 0.12 -0.06 -0.62 -0.04 2.09 1.49 1dipA7 GLU 60 HB3 0.07 -0.02 -0.11 -0.04 1.99 1.88 1dipA7 GLU 60 HG2 0.04 0.08 0.14 -0.04 2.34 2.56 1dipA7 GLU 60 HG3 0.10 -0.12 -0.02 -0.04 2.34 2.27 1dipA7 PRO 61 HA 0.02 0.08 0.52 -0.51 4.44 4.55 1dipA7 PRO 61 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 1dipA7 PRO 61 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1dipA7 PRO 61 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1dipA7 PRO 61 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1dipA7 PRO 61 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 1dipA7 PRO 61 HD3 0.02 0.13 0.12 -0.04 3.65 3.87 1dipA7 ALA 62 H 0.01 0.21 0.05 -0.55 8.40 8.13 1dipA7 ALA 62 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 1dipA7 ALA 62 HB3 0.02 -0.00 -0.21 -0.04 1.41 1.18 1dipA7 PRO 63 HA 0.01 0.06 0.56 -0.51 4.44 4.56 1dipA7 PRO 63 HB2 0.01 0.03 0.01 -0.04 2.28 2.28 1dipA7 PRO 63 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1dipA7 PRO 63 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1dipA7 PRO 63 HG3 0.01 0.11 0.07 -0.04 2.03 2.17 1dipA7 PRO 63 HD2 0.02 -0.07 0.25 -0.04 3.68 3.84 1dipA7 PRO 63 HD3 0.02 0.20 0.01 -0.04 3.65 3.83 1dipA7 GLU 64 H 0.00 0.12 0.18 -0.55 8.60 8.36 1dipA7 GLU 64 HA 0.00 -0.02 0.34 -0.75 4.29 3.86 1dipA7 GLU 64 HB2 0.00 -0.05 -0.03 -0.04 2.09 1.97 1dipA7 GLU 64 HB3 0.00 0.25 -0.08 -0.04 1.99 2.13 1dipA7 GLU 64 HG2 0.00 0.02 0.22 -0.04 2.34 2.54 1dipA7 GLU 64 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1dipA7 THR 65 H 0.00 0.13 -0.12 -0.55 8.28 7.75 1dipA7 THR 65 HA 0.00 0.17 0.78 -0.75 4.39 4.59 1dipA7 THR 65 HB 0.01 0.00 -0.04 -0.04 4.32 4.24 1dipA7 THR 65 HG23 0.01 -0.04 -0.76 -0.04 1.22 0.39 1dipA7 PRO 66 HA 0.00 0.05 0.49 -0.51 4.44 4.47 1dipA7 PRO 66 HB2 0.00 0.01 -0.05 -0.04 2.28 2.21 1dipA7 PRO 66 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1dipA7 PRO 66 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1dipA7 PRO 66 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1dipA7 PRO 66 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1dipA7 PRO 66 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1dipA7 GLU 67 H 0.00 0.16 0.10 -0.55 8.60 8.31 1dipA7 GLU 67 HA 0.00 0.18 0.88 -0.75 4.29 4.61 1dipA7 GLU 67 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1dipA7 GLU 67 HB3 0.00 -0.02 0.17 -0.04 1.99 2.10 1dipA7 GLU 67 HG2 0.00 0.09 -0.05 -0.04 2.34 2.34 1dipA7 GLU 67 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 1dipA7 ALA 68 H 0.00 0.25 -0.12 -0.55 8.40 7.98 1dipA7 ALA 68 HA 0.00 0.17 0.63 -0.75 4.34 4.39 1dipA7 ALA 68 HB3 0.00 0.00 -0.10 -0.04 1.41 1.27 1dipA7 PRO 69 HA 0.00 0.08 0.52 -0.51 4.44 4.53 1dipA7 PRO 69 HB2 0.00 0.03 0.19 -0.04 2.28 2.46 1dipA7 PRO 69 HB3 0.00 0.04 0.10 -0.04 2.02 2.11 1dipA7 PRO 69 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1dipA7 PRO 69 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 1dipA7 PRO 69 HD2 0.00 0.13 0.10 -0.04 3.68 3.87 1dipA7 PRO 69 HD3 0.00 0.14 -0.03 -0.04 3.65 3.72 1dipA7 GLU 70 H 0.00 0.30 0.23 -0.55 8.60 8.58 1dipA7 GLU 70 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1dipA7 GLU 70 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 1dipA7 GLU 70 HB3 0.00 0.06 -0.39 -0.04 1.99 1.62 1dipA7 GLU 70 HG2 0.00 0.01 -0.20 -0.04 2.34 2.11 1dipA7 GLU 70 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.19 1dipA7 ALA 71 H 0.00 0.07 0.20 -0.55 8.40 8.13 1dipA7 ALA 71 HA 0.00 0.22 1.02 -0.75 4.34 4.83 1dipA7 ALA 71 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1dipA7 PRO 72 HA 0.00 0.16 0.49 -0.51 4.44 4.58 1dipA7 PRO 72 HB2 0.00 -0.39 0.17 -0.04 2.28 2.02 1dipA7 PRO 72 HB3 0.00 0.12 0.15 -0.04 2.02 2.25 1dipA7 PRO 72 HG2 0.00 -0.01 0.08 -0.04 2.03 2.07 1dipA7 PRO 72 HG3 0.00 0.10 0.10 -0.04 2.03 2.20 1dipA7 PRO 72 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 1dipA7 PRO 72 HD3 0.00 0.28 0.22 -0.04 3.65 4.10 1dipA7 GLY 73 H 0.00 0.14 0.07 -0.55 8.43 8.09 1dipA7 GLY 73 HA2 0.00 0.26 0.79 -0.51 4.01 4.55 1dipA7 GLY 73 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 1dipA7 GLY 74 H 0.00 -0.09 -0.34 -0.55 8.43 7.45 1dipA7 GLY 74 HA2 0.00 0.03 0.21 -0.51 4.01 3.74 1dipA7 GLY 74 HA3 0.00 0.26 0.86 -0.51 4.01 4.62 1dipA7 SER 75 H 0.00 -0.15 0.05 -0.55 8.46 7.81 1dipA7 SER 75 HA 0.00 -0.03 0.40 -0.75 4.49 4.11 1dipA7 SER 75 HB2 0.00 0.22 0.28 -0.04 3.95 4.40 1dipA7 SER 75 HB3 0.00 -0.01 0.09 -0.04 3.93 3.96 1dipA7 ALA 76 H -0.00 0.15 0.13 -0.55 8.40 8.13 1dipA7 ALA 76 HA -0.00 0.09 0.34 -0.75 4.34 4.02 1dipA7 ALA 76 HB3 -0.00 0.07 -0.16 -0.04 1.41 1.28 1dipA7 VAL 77 H -0.00 0.24 0.03 -0.55 8.24 7.96 1dipA7 VAL 77 HA -0.00 0.25 0.76 -0.75 4.13 4.38 1dipA7 VAL 77 HB -0.00 0.01 0.06 -0.04 2.12 2.14 1dipA7 VAL 77 HG13 -0.00 0.01 0.03 -0.04 0.97 0.98 1dipA7 VAL 77 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.68