============================================================================= 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 -1.020 6.902 -8.530 -99.200 -91.000 TYR 10 0.840 1.442 4.841 -9.750 -99.200 -91.000 PHE 52 1.000 31.256 18.841 36.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dipA10 MET 1 H -0.02 0.00 0.05 -0.55 8.47 7.95 1dipA10 MET 1 HA -0.03 -0.10 0.17 -0.75 4.52 3.80 1dipA10 MET 1 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 1dipA10 MET 1 HB3 -0.01 0.01 0.07 -0.04 2.03 2.06 1dipA10 MET 1 HG2 -0.01 0.03 0.03 -0.04 2.63 2.64 1dipA10 MET 1 HG3 -0.01 0.03 -0.04 -0.04 2.56 2.49 1dipA10 MET 1 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.07 1dipA10 ASP 2 H -0.05 0.07 0.15 -0.55 8.40 8.02 1dipA10 ASP 2 HA -0.03 0.31 0.92 -0.75 4.63 5.08 1dipA10 ASP 2 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.63 1dipA10 ASP 2 HB3 -0.05 0.02 0.02 -0.04 2.70 2.66 1dipA10 LEU 3 H -0.09 0.03 0.16 -0.55 8.37 7.91 1dipA10 LEU 3 HA -0.16 0.20 0.51 -0.75 4.35 4.14 1dipA10 LEU 3 HB2 -0.25 0.06 0.06 -0.04 1.64 1.47 1dipA10 LEU 3 HB3 -0.12 0.08 0.08 -0.04 1.64 1.64 1dipA10 LEU 3 HG -0.14 -0.22 0.10 -0.04 1.64 1.34 1dipA10 LEU 3 HD13 -0.14 0.03 -0.04 -0.04 0.93 0.74 1dipA10 LEU 3 HD23 -0.07 0.02 0.07 -0.04 0.89 0.87 1dipA10 VAL 4 H -0.14 -0.04 -0.31 -0.55 8.24 7.19 1dipA10 VAL 4 HA -0.41 0.14 0.44 -0.75 4.13 3.54 1dipA10 VAL 4 HB 0.05 0.07 0.01 -0.04 2.12 2.21 1dipA10 VAL 4 HG13 -0.05 0.00 0.01 -0.04 0.97 0.88 1dipA10 VAL 4 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1dipA10 LYS 5 H -0.05 0.13 -0.46 -0.55 8.42 7.48 1dipA10 LYS 5 HA 0.09 0.10 0.59 -0.75 4.32 4.33 1dipA10 LYS 5 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1dipA10 LYS 5 HB3 0.01 0.10 0.17 -0.04 1.79 2.03 1dipA10 LYS 5 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 1dipA10 LYS 5 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1dipA10 LYS 5 HD2 0.02 0.04 0.11 -0.04 1.69 1.82 1dipA10 LYS 5 HD3 0.03 0.00 0.03 -0.04 1.68 1.71 1dipA10 LYS 5 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 1dipA10 LYS 5 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1dipA10 ASN 6 H -0.04 0.19 -0.89 -0.55 8.53 7.24 1dipA10 ASN 6 HA 0.02 0.24 0.86 -0.75 4.76 5.13 1dipA10 ASN 6 HB2 -0.12 -0.01 0.01 -0.04 2.88 2.72 1dipA10 ASN 6 HB3 -0.06 0.00 -0.05 -0.04 2.79 2.64 1dipA10 ASN 6 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.90 1dipA10 ASN 6 HD22 -0.04 0.44 -0.06 -0.04 7.74 8.04 1dipA10 HIS 7 H -0.13 0.35 0.11 -0.55 8.41 8.20 1dipA10 HIS 7 HA -0.02 0.18 0.46 -0.75 4.63 4.51 1dipA10 HIS 7 HB2 -0.38 0.01 0.13 -0.04 3.26 2.99 1dipA10 HIS 7 HB3 -0.25 0.06 0.12 -0.04 3.20 3.09 1dipA10 HIS 7 HD2 -0.97 0.03 0.00 -0.04 6.97 5.99 1dipA10 HIS 7 HE1 0.05 0.04 0.16 -0.04 7.75 7.97 1dipA10 LEU 8 H 0.29 0.15 -0.86 -0.55 8.37 7.41 1dipA10 LEU 8 HA 0.20 -0.20 0.41 -0.75 4.35 4.00 1dipA10 LEU 8 HB2 0.11 0.15 -0.04 -0.04 1.64 1.81 1dipA10 LEU 8 HB3 0.07 0.07 0.06 -0.04 1.64 1.80 1dipA10 LEU 8 HG 0.12 -0.19 0.03 -0.04 1.64 1.55 1dipA10 LEU 8 HD13 0.26 0.01 -0.08 -0.04 0.93 1.07 1dipA10 LEU 8 HD23 0.07 0.05 -0.04 -0.04 0.89 0.93 1dipA10 MET 9 H 0.14 0.13 -1.02 -0.55 8.47 7.17 1dipA10 MET 9 HA 0.04 0.14 0.61 -0.75 4.52 4.56 1dipA10 MET 9 HB2 0.07 0.00 0.07 -0.04 2.15 2.25 1dipA10 MET 9 HB3 0.06 0.03 0.21 -0.04 2.03 2.29 1dipA10 MET 9 HG2 0.03 0.03 0.05 -0.04 2.63 2.70 1dipA10 MET 9 HG3 0.04 -0.04 -0.05 -0.04 2.56 2.48 1dipA10 MET 9 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1dipA10 TYR 10 H 0.15 -0.22 -0.88 -0.55 8.29 6.79 1dipA10 TYR 10 HA -0.04 0.16 0.79 -0.75 4.56 4.72 1dipA10 TYR 10 HB2 -0.04 -0.01 0.08 -0.04 3.06 3.05 1dipA10 TYR 10 HB3 -0.02 0.08 0.01 -0.04 2.98 3.01 1dipA10 TYR 10 HD2 -0.27 0.03 -0.23 -0.04 7.15 6.64 1dipA10 TYR 10 HE2 -0.46 -0.03 -0.06 -0.04 6.85 6.26 1dipA10 ALA 11 H -0.28 -0.21 0.16 -0.55 8.40 7.52 1dipA10 ALA 11 HA -0.50 0.26 0.75 -0.75 4.34 4.09 1dipA10 ALA 11 HB3 -1.58 -0.04 -0.04 -0.04 1.41 -0.29 1dipA10 VAL 12 H -0.08 -0.13 0.34 -0.55 8.24 7.82 1dipA10 VAL 12 HA 0.02 -0.12 0.48 -0.75 4.13 3.75 1dipA10 VAL 12 HB -0.03 0.11 0.01 -0.04 2.12 2.17 1dipA10 VAL 12 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.66 1dipA10 VAL 12 HG23 -0.00 -0.02 0.09 -0.04 0.95 0.98 1dipA10 ARG 13 H -0.10 -0.12 -0.72 -0.55 8.46 6.96 1dipA10 ARG 13 HA -0.06 0.16 0.27 -0.75 4.34 3.96 1dipA10 ARG 13 HB2 0.04 0.02 0.02 -0.04 1.90 1.94 1dipA10 ARG 13 HB3 -0.02 0.04 0.04 -0.04 1.80 1.82 1dipA10 ARG 13 HG2 0.19 -0.06 0.00 -0.04 1.67 1.76 1dipA10 ARG 13 HG3 0.10 -0.13 -0.08 -0.04 1.67 1.52 1dipA10 ARG 13 HD2 0.20 0.05 -0.01 -0.04 3.22 3.41 1dipA10 ARG 13 HD3 0.38 0.06 0.00 -0.04 3.22 3.63 1dipA10 GLU 14 H 0.05 -0.06 -0.56 -0.55 8.60 7.48 1dipA10 GLU 14 HA 0.04 -0.07 0.20 -0.75 4.29 3.71 1dipA10 GLU 14 HB2 0.01 0.22 -0.17 -0.04 2.09 2.11 1dipA10 GLU 14 HB3 0.01 -0.08 0.19 -0.04 1.99 2.07 1dipA10 GLU 14 HG2 0.02 -0.19 -0.03 -0.04 2.34 2.11 1dipA10 GLU 14 HG3 0.00 0.24 -0.00 -0.04 2.34 2.54 1dipA10 GLU 15 H 0.05 -0.09 -0.81 -0.55 8.60 7.21 1dipA10 GLU 15 HA 0.02 0.18 0.79 -0.75 4.29 4.52 1dipA10 GLU 15 HB2 0.04 -0.07 -0.03 -0.04 2.09 1.99 1dipA10 GLU 15 HB3 0.03 -0.05 -0.14 -0.04 1.99 1.79 1dipA10 GLU 15 HG2 0.01 0.17 -0.08 -0.04 2.34 2.41 1dipA10 GLU 15 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1dipA10 VAL 16 H 0.02 0.26 0.07 -0.55 8.24 8.04 1dipA10 VAL 16 HA 0.03 0.03 0.35 -0.75 4.13 3.78 1dipA10 VAL 16 HB 0.01 -0.06 0.17 -0.04 2.12 2.21 1dipA10 VAL 16 HG13 0.01 -0.02 0.05 -0.04 0.97 0.96 1dipA10 VAL 16 HG23 0.01 0.06 0.07 -0.04 0.95 1.06 1dipA10 GLU 17 H 0.03 0.17 0.23 -0.55 8.60 8.49 1dipA10 GLU 17 HA 0.03 0.13 0.39 -0.75 4.29 4.08 1dipA10 GLU 17 HB2 0.02 -0.01 0.18 -0.04 2.09 2.24 1dipA10 GLU 17 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1dipA10 GLU 17 HG2 0.04 0.06 0.05 -0.04 2.34 2.46 1dipA10 GLU 17 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1dipA10 ILE 18 H 0.01 0.08 -0.18 -0.55 8.25 7.61 1dipA10 ILE 18 HA 0.01 0.13 0.44 -0.75 4.18 4.01 1dipA10 ILE 18 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1dipA10 ILE 18 HG12 0.01 -0.09 0.06 -0.04 1.49 1.43 1dipA10 ILE 18 HG13 0.00 0.08 0.03 -0.04 1.21 1.29 1dipA10 ILE 18 HG23 0.00 0.03 -0.11 -0.04 0.93 0.82 1dipA10 ILE 18 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 1dipA10 LEU 19 H 0.01 0.08 -0.15 -0.55 8.37 7.76 1dipA10 LEU 19 HA 0.01 0.10 0.44 -0.75 4.35 4.14 1dipA10 LEU 19 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 1dipA10 LEU 19 HB3 0.01 0.07 -0.03 -0.04 1.64 1.65 1dipA10 LEU 19 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 1dipA10 LEU 19 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1dipA10 LEU 19 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 1dipA10 LYS 20 H 0.01 0.39 -0.49 -0.55 8.42 7.78 1dipA10 LYS 20 HA 0.01 0.09 0.51 -0.75 4.32 4.17 1dipA10 LYS 20 HB2 0.02 0.16 -0.04 -0.04 1.87 1.97 1dipA10 LYS 20 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1dipA10 LYS 20 HG2 0.01 -0.03 0.07 -0.04 1.46 1.48 1dipA10 LYS 20 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1dipA10 LYS 20 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 1dipA10 LYS 20 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 1dipA10 LYS 20 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1dipA10 LYS 20 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.94 1dipA10 GLU 21 H 0.01 0.50 -0.13 -0.55 8.60 8.44 1dipA10 GLU 21 HA 0.01 0.07 0.55 -0.75 4.29 4.16 1dipA10 GLU 21 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1dipA10 GLU 21 HB3 0.01 0.10 0.20 -0.04 1.99 2.25 1dipA10 GLU 21 HG2 0.01 -0.07 0.13 -0.04 2.34 2.36 1dipA10 GLU 21 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1dipA10 GLN 22 H 0.01 0.29 -0.40 -0.55 8.47 7.82 1dipA10 GLN 22 HA 0.00 0.09 0.55 -0.75 4.36 4.25 1dipA10 GLN 22 HB2 0.01 0.04 0.22 -0.04 2.15 2.37 1dipA10 GLN 22 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 1dipA10 GLN 22 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 1dipA10 GLN 22 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.28 1dipA10 GLN 22 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1dipA10 GLN 22 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1dipA10 ILE 23 H 0.01 0.45 -0.19 -0.55 8.25 7.97 1dipA10 ILE 23 HA 0.00 0.08 0.56 -0.75 4.18 4.07 1dipA10 ILE 23 HB 0.01 0.09 0.19 -0.04 1.89 2.13 1dipA10 ILE 23 HG12 0.01 0.14 0.14 -0.04 1.49 1.73 1dipA10 ILE 23 HG13 0.01 -0.02 0.05 -0.04 1.21 1.20 1dipA10 ILE 23 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 1dipA10 ILE 23 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 1dipA10 ARG 24 H 0.01 0.37 -0.29 -0.55 8.46 7.99 1dipA10 ARG 24 HA 0.01 0.07 0.53 -0.75 4.34 4.19 1dipA10 ARG 24 HB2 0.01 0.02 0.20 -0.04 1.90 2.09 1dipA10 ARG 24 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1dipA10 ARG 24 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 1dipA10 ARG 24 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1dipA10 ARG 24 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1dipA10 ARG 24 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1dipA10 GLU 25 H 0.01 0.33 -0.43 -0.55 8.60 7.95 1dipA10 GLU 25 HA 0.00 0.06 0.60 -0.75 4.29 4.20 1dipA10 GLU 25 HB2 0.00 0.04 0.15 -0.04 2.09 2.25 1dipA10 GLU 25 HB3 0.00 0.06 0.18 -0.04 1.99 2.20 1dipA10 GLU 25 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.22 1dipA10 GLU 25 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1dipA10 LEU 26 H 0.00 0.25 -0.45 -0.55 8.37 7.63 1dipA10 LEU 26 HA 0.00 0.08 0.56 -0.75 4.35 4.24 1dipA10 LEU 26 HB2 0.00 0.22 0.32 -0.04 1.64 2.14 1dipA10 LEU 26 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 1dipA10 LEU 26 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1dipA10 LEU 26 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1dipA10 LEU 26 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1dipA10 VAL 27 H 0.00 0.46 -0.19 -0.55 8.24 7.96 1dipA10 VAL 27 HA 0.00 0.09 0.55 -0.75 4.13 4.02 1dipA10 VAL 27 HB 0.00 -0.03 0.08 -0.04 2.12 2.14 1dipA10 VAL 27 HG13 0.00 -0.01 0.07 -0.04 0.97 1.00 1dipA10 VAL 27 HG23 0.00 -0.01 0.11 -0.04 0.95 1.01 1dipA10 GLU 28 H 0.00 0.33 -0.35 -0.55 8.60 8.03 1dipA10 GLU 28 HA 0.00 0.08 0.59 -0.75 4.29 4.21 1dipA10 GLU 28 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 1dipA10 GLU 28 HB3 0.00 0.20 0.19 -0.04 1.99 2.35 1dipA10 GLU 28 HG2 0.00 0.03 0.22 -0.04 2.34 2.55 1dipA10 GLU 28 HG3 0.00 -0.03 -0.25 -0.04 2.34 2.02 1dipA10 LYS 29 H 0.00 0.35 -0.39 -0.55 8.42 7.83 1dipA10 LYS 29 HA 0.00 0.05 0.56 -0.75 4.32 4.18 1dipA10 LYS 29 HB2 0.00 0.25 0.22 -0.04 1.87 2.31 1dipA10 LYS 29 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1dipA10 LYS 29 HG2 0.00 -0.02 0.02 -0.04 1.46 1.43 1dipA10 LYS 29 HG3 0.00 -0.05 0.11 -0.04 1.46 1.49 1dipA10 LYS 29 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1dipA10 LYS 29 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1dipA10 LYS 29 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1dipA10 LYS 29 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1dipA10 ASN 30 H 0.00 0.24 -0.50 -0.55 8.53 7.72 1dipA10 ASN 30 HA 0.00 0.07 0.53 -0.75 4.76 4.61 1dipA10 ASN 30 HB2 0.00 0.22 0.32 -0.04 2.88 3.38 1dipA10 ASN 30 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 1dipA10 ASN 30 HD21 0.00 -0.03 0.02 -0.04 7.03 6.99 1dipA10 ASN 30 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1dipA10 SER 31 H 0.00 0.44 -0.22 -0.55 8.46 8.14 1dipA10 SER 31 HA 0.00 0.07 0.52 -0.75 4.49 4.33 1dipA10 SER 31 HB2 0.00 0.18 0.20 -0.04 3.95 4.29 1dipA10 SER 31 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 1dipA10 GLN 32 H 0.00 0.39 -0.35 -0.55 8.47 7.96 1dipA10 GLN 32 HA 0.00 0.06 0.52 -0.75 4.36 4.19 1dipA10 GLN 32 HB2 0.00 0.17 0.19 -0.04 2.15 2.47 1dipA10 GLN 32 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1dipA10 GLN 32 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 1dipA10 GLN 32 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 1dipA10 GLN 32 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1dipA10 GLN 32 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1dipA10 LEU 33 H 0.00 0.44 -0.33 -0.55 8.37 7.93 1dipA10 LEU 33 HA 0.00 0.05 0.57 -0.75 4.35 4.22 1dipA10 LEU 33 HB2 0.00 0.37 0.26 -0.04 1.64 2.24 1dipA10 LEU 33 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1dipA10 LEU 33 HG -0.00 -0.05 0.03 -0.04 1.64 1.59 1dipA10 LEU 33 HD13 0.00 0.01 0.04 -0.04 0.93 0.93 1dipA10 LEU 33 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1dipA10 GLU 34 H 0.00 0.21 -0.57 -0.55 8.60 7.69 1dipA10 GLU 34 HA 0.00 0.07 0.58 -0.75 4.29 4.19 1dipA10 GLU 34 HB2 0.00 0.19 0.16 -0.04 2.09 2.40 1dipA10 GLU 34 HB3 0.00 0.02 0.20 -0.04 1.99 2.17 1dipA10 GLU 34 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 1dipA10 GLU 34 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 1dipA10 ARG 35 H 0.00 0.43 -0.22 -0.55 8.46 8.12 1dipA10 ARG 35 HA 0.00 0.09 0.58 -0.75 4.34 4.26 1dipA10 ARG 35 HB2 0.00 0.11 0.21 -0.04 1.90 2.18 1dipA10 ARG 35 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1dipA10 ARG 35 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1dipA10 ARG 35 HG3 0.00 0.12 0.08 -0.04 1.67 1.83 1dipA10 ARG 35 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1dipA10 ARG 35 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1dipA10 GLU 36 H 0.00 0.40 -0.21 -0.55 8.60 8.24 1dipA10 GLU 36 HA -0.00 0.06 0.51 -0.75 4.29 4.11 1dipA10 GLU 36 HB2 -0.00 0.35 0.25 -0.04 2.09 2.65 1dipA10 GLU 36 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 1dipA10 GLU 36 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1dipA10 GLU 36 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.32 1dipA10 ASN 37 H 0.00 0.30 -0.50 -0.55 8.53 7.78 1dipA10 ASN 37 HA -0.00 0.05 0.53 -0.75 4.76 4.58 1dipA10 ASN 37 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 1dipA10 ASN 37 HB3 0.00 0.14 0.30 -0.04 2.79 3.19 1dipA10 ASN 37 HD21 0.00 0.07 -0.02 -0.04 7.03 7.04 1dipA10 ASN 37 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 1dipA10 THR 38 H 0.00 0.37 -0.35 -0.55 8.28 7.75 1dipA10 THR 38 HA 0.00 0.06 0.52 -0.75 4.39 4.21 1dipA10 THR 38 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1dipA10 THR 38 HG23 0.00 -0.03 0.06 -0.04 1.22 1.21 1dipA10 LEU 39 H 0.00 0.30 -0.47 -0.55 8.37 7.65 1dipA10 LEU 39 HA 0.00 0.06 0.54 -0.75 4.35 4.19 1dipA10 LEU 39 HB2 0.00 0.22 0.18 -0.04 1.64 1.99 1dipA10 LEU 39 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 1dipA10 LEU 39 HG -0.00 -0.05 0.08 -0.04 1.64 1.63 1dipA10 LEU 39 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1dipA10 LEU 39 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.83 1dipA10 LEU 40 H -0.00 0.37 -0.29 -0.55 8.37 7.91 1dipA10 LEU 40 HA -0.00 0.05 0.49 -0.75 4.35 4.13 1dipA10 LEU 40 HB2 -0.00 0.07 0.23 -0.04 1.64 1.90 1dipA10 LEU 40 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1dipA10 LEU 40 HG -0.00 0.00 0.05 -0.04 1.64 1.65 1dipA10 LEU 40 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 1dipA10 LEU 40 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1dipA10 LYS 41 H -0.00 0.52 -0.14 -0.55 8.42 8.25 1dipA10 LYS 41 HA -0.00 0.07 0.38 -0.75 4.32 4.02 1dipA10 LYS 41 HB2 0.00 0.01 0.10 -0.04 1.87 1.95 1dipA10 LYS 41 HB3 0.00 0.03 0.11 -0.04 1.79 1.90 1dipA10 LYS 41 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.39 1dipA10 LYS 41 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 1dipA10 LYS 41 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 1dipA10 LYS 41 HD3 0.00 0.03 -0.12 -0.04 1.68 1.56 1dipA10 LYS 41 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1dipA10 LYS 41 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 1dipA10 THR 42 H 0.00 0.31 -0.47 -0.55 8.28 7.57 1dipA10 THR 42 HA 0.01 0.03 0.45 -0.75 4.39 4.12 1dipA10 THR 42 HB 0.00 0.02 0.22 -0.04 4.32 4.52 1dipA10 THR 42 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 1dipA10 LEU 43 H 0.00 0.50 -0.19 -0.55 8.37 8.14 1dipA10 LEU 43 HA 0.00 0.01 0.49 -0.75 4.35 4.10 1dipA10 LEU 43 HB2 -0.00 0.28 0.23 -0.04 1.64 2.11 1dipA10 LEU 43 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1dipA10 LEU 43 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 1dipA10 LEU 43 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1dipA10 LEU 43 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.91 1dipA10 ALA 44 H -0.00 0.30 -0.60 -0.55 8.40 7.55 1dipA10 ALA 44 HA -0.01 0.04 0.62 -0.75 4.34 4.23 1dipA10 ALA 44 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1dipA10 SER 45 H 0.01 0.23 -0.63 -0.55 8.46 7.53 1dipA10 SER 45 HA 0.02 0.00 0.55 -0.75 4.49 4.31 1dipA10 SER 45 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 1dipA10 SER 45 HB3 0.02 -0.13 0.09 -0.04 3.93 3.87 1dipA10 PRO 46 HA 0.05 0.03 0.49 -0.51 4.44 4.51 1dipA10 PRO 46 HB2 0.03 0.03 0.10 -0.04 2.28 2.40 1dipA10 PRO 46 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1dipA10 PRO 46 HG2 0.01 -0.02 0.15 -0.04 2.03 2.12 1dipA10 PRO 46 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1dipA10 PRO 46 HD2 0.01 0.08 -0.31 -0.04 3.68 3.42 1dipA10 PRO 46 HD3 0.01 0.22 0.22 -0.04 3.65 4.07 1dipA10 GLU 47 H 0.02 0.11 0.03 -0.55 8.60 8.21 1dipA10 GLU 47 HA 0.00 0.01 0.32 -0.75 4.29 3.86 1dipA10 GLU 47 HB2 -0.02 0.10 -0.10 -0.04 2.09 2.04 1dipA10 GLU 47 HB3 -0.07 -0.11 0.02 -0.04 1.99 1.79 1dipA10 GLU 47 HG2 -0.01 0.04 -0.34 -0.04 2.34 2.00 1dipA10 GLU 47 HG3 -0.01 0.27 -0.80 -0.04 2.34 1.77 1dipA10 GLN 48 H 0.00 0.15 -0.02 -0.55 8.47 8.05 1dipA10 GLN 48 HA 0.15 0.13 0.68 -0.75 4.36 4.56 1dipA10 GLN 48 HB2 0.05 0.01 0.05 -0.04 2.15 2.22 1dipA10 GLN 48 HB3 0.05 0.08 -0.11 -0.04 2.02 2.00 1dipA10 GLN 48 HG2 0.02 -0.03 0.12 -0.04 2.40 2.46 1dipA10 GLN 48 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1dipA10 GLN 48 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1dipA10 GLN 48 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1dipA10 LEU 49 H 0.43 0.10 0.00 -0.55 8.37 8.36 1dipA10 LEU 49 HA 0.04 0.24 0.91 -0.75 4.35 4.78 1dipA10 LEU 49 HB2 -0.61 -0.06 -0.02 -0.04 1.64 0.92 1dipA10 LEU 49 HB3 -0.13 0.05 0.04 -0.04 1.64 1.56 1dipA10 LEU 49 HG -0.23 0.05 -0.12 -0.04 1.64 1.29 1dipA10 LEU 49 HD13 -0.33 -0.05 -0.16 -0.04 0.93 0.35 1dipA10 LEU 49 HD23 -0.71 0.02 -0.06 -0.04 0.89 0.10 1dipA10 GLU 50 H 0.64 -0.02 -0.05 -0.55 8.60 8.62 1dipA10 GLU 50 HA 0.07 0.04 0.31 -0.75 4.29 3.95 1dipA10 GLU 50 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1dipA10 GLU 50 HB3 0.10 0.16 0.48 -0.04 1.99 2.68 1dipA10 GLU 50 HG2 0.41 -0.29 -0.95 -0.04 2.34 1.47 1dipA10 GLU 50 HG3 0.16 0.03 -0.02 -0.04 2.34 2.47 1dipA10 LYS 51 H 0.10 0.24 -0.06 -0.55 8.42 8.15 1dipA10 LYS 51 HA -1.04 -0.10 0.53 -0.75 4.32 2.96 1dipA10 LYS 51 HB2 -0.27 0.01 -0.01 -0.04 1.87 1.55 1dipA10 LYS 51 HB3 -0.20 0.12 -0.48 -0.04 1.79 1.19 1dipA10 LYS 51 HG2 -0.11 0.08 -0.27 -0.04 1.46 1.12 1dipA10 LYS 51 HG3 -0.08 0.04 -0.10 -0.04 1.46 1.28 1dipA10 LYS 51 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.60 1dipA10 LYS 51 HD3 -0.02 -0.22 -0.08 -0.04 1.68 1.32 1dipA10 LYS 51 HE2 0.06 0.06 0.05 -0.04 2.99 3.13 1dipA10 LYS 51 HE3 0.06 0.01 0.00 -0.04 2.99 3.03 1dipA10 PHE 52 H -0.89 -0.07 0.17 -0.55 8.34 7.00 1dipA10 PHE 52 HA 0.00 0.12 0.35 -0.75 4.62 4.33 1dipA10 PHE 52 HB2 0.00 0.01 -0.12 -0.04 3.15 3.01 1dipA10 PHE 52 HB3 0.00 0.12 0.14 -0.04 3.06 3.28 1dipA10 PHE 52 HD2 0.00 0.24 -0.13 -0.04 7.28 7.34 1dipA10 PHE 52 HE2 0.00 0.11 -0.12 -0.04 7.38 7.33 1dipA10 PHE 52 HZ 0.00 -0.32 -0.01 -0.04 7.32 6.95 1dipA10 GLN 53 H -0.12 -0.17 0.16 -0.55 8.47 7.79 1dipA10 GLN 53 HA 0.13 0.26 0.78 -0.75 4.36 4.78 1dipA10 GLN 53 HB2 0.13 0.10 0.22 -0.04 2.15 2.56 1dipA10 GLN 53 HB3 0.43 0.04 0.11 -0.04 2.02 2.56 1dipA10 GLN 53 HG2 0.01 -0.36 0.07 -0.04 2.40 2.08 1dipA10 GLN 53 HG3 0.07 -0.02 0.15 -0.04 2.39 2.56 1dipA10 GLN 53 HE21 0.18 0.49 0.18 -0.04 6.97 7.78 1dipA10 GLN 53 HE22 0.13 0.05 0.18 -0.04 7.69 8.01 1dipA10 SER 54 H 0.04 0.20 0.16 -0.55 8.46 8.31 1dipA10 SER 54 HA -0.01 0.23 0.89 -0.75 4.49 4.84 1dipA10 SER 54 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1dipA10 SER 54 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 1dipA10 ARG 55 H -0.05 -0.08 -0.29 -0.55 8.46 7.49 1dipA10 ARG 55 HA -0.02 0.26 0.93 -0.75 4.34 4.76 1dipA10 ARG 55 HB2 -0.01 0.04 -0.03 -0.04 1.90 1.86 1dipA10 ARG 55 HB3 0.00 0.05 -0.01 -0.04 1.80 1.81 1dipA10 ARG 55 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 1dipA10 ARG 55 HG3 -0.01 -0.32 0.17 -0.04 1.67 1.47 1dipA10 ARG 55 HD2 0.08 0.22 0.13 -0.04 3.22 3.61 1dipA10 ARG 55 HD3 0.06 -0.03 0.06 -0.04 3.22 3.27 1dipA10 LEU 56 H -0.13 -0.05 0.12 -0.55 8.37 7.76 1dipA10 LEU 56 HA -0.09 0.12 0.55 -0.75 4.35 4.17 1dipA10 LEU 56 HB2 -0.31 0.06 0.23 -0.04 1.64 1.58 1dipA10 LEU 56 HB3 -0.15 0.07 0.19 -0.04 1.64 1.71 1dipA10 LEU 56 HG -0.15 0.02 0.14 -0.04 1.64 1.60 1dipA10 LEU 56 HD13 -0.96 -0.01 0.18 -0.04 0.93 0.10 1dipA10 LEU 56 HD23 -0.43 0.02 -0.38 -0.04 0.89 0.05 1dipA10 SER 57 H -0.23 -0.12 0.02 -0.55 8.46 7.59 1dipA10 SER 57 HA -0.08 0.24 0.80 -0.75 4.49 4.69 1dipA10 SER 57 HB2 -0.12 0.01 -0.08 -0.04 3.95 3.71 1dipA10 SER 57 HB3 -0.20 -0.25 -0.05 -0.04 3.93 3.40 1dipA10 PRO 58 HA -0.03 -0.00 0.50 -0.51 4.44 4.40 1dipA10 PRO 58 HB2 -0.02 0.00 0.03 -0.04 2.28 2.25 1dipA10 PRO 58 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 1dipA10 PRO 58 HG2 -0.02 0.03 0.12 -0.04 2.03 2.11 1dipA10 PRO 58 HG3 -0.02 0.01 0.07 -0.04 2.03 2.04 1dipA10 PRO 58 HD2 -0.05 0.10 0.17 -0.04 3.68 3.87 1dipA10 PRO 58 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 1dipA10 GLU 59 H -0.01 0.09 0.18 -0.55 8.60 8.31 1dipA10 GLU 59 HA 0.01 0.02 0.30 -0.75 4.29 3.87 1dipA10 GLU 59 HB2 -0.00 0.01 -0.44 -0.04 2.09 1.61 1dipA10 GLU 59 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 1dipA10 GLU 59 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1dipA10 GLU 59 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1dipA10 GLU 60 H 0.02 0.14 0.06 -0.55 8.60 8.27 1dipA10 GLU 60 HA 0.01 -0.04 0.34 -0.75 4.29 3.84 1dipA10 GLU 60 HB2 -0.00 0.15 0.30 -0.04 2.09 2.50 1dipA10 GLU 60 HB3 0.03 -0.00 -0.30 -0.04 1.99 1.68 1dipA10 GLU 60 HG2 0.07 -0.05 -0.12 -0.04 2.34 2.20 1dipA10 GLU 60 HG3 0.03 -0.06 -0.16 -0.04 2.34 2.11 1dipA10 PRO 61 HA 0.03 0.06 0.50 -0.51 4.44 4.52 1dipA10 PRO 61 HB2 0.03 0.01 0.15 -0.04 2.28 2.43 1dipA10 PRO 61 HB3 0.05 -0.02 0.13 -0.04 2.02 2.15 1dipA10 PRO 61 HG2 0.05 0.04 0.05 -0.04 2.03 2.12 1dipA10 PRO 61 HG3 0.09 0.08 0.09 -0.04 2.03 2.26 1dipA10 PRO 61 HD2 0.04 -0.18 0.16 -0.04 3.68 3.66 1dipA10 PRO 61 HD3 0.07 0.30 0.08 -0.04 3.65 4.05 1dipA10 ALA 62 H 0.02 0.02 0.16 -0.55 8.40 8.05 1dipA10 ALA 62 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1dipA10 ALA 62 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1dipA10 PRO 63 HA 0.01 0.14 0.47 -0.51 4.44 4.55 1dipA10 PRO 63 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 1dipA10 PRO 63 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1dipA10 PRO 63 HG2 0.01 0.02 -0.07 -0.04 2.03 1.94 1dipA10 PRO 63 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1dipA10 PRO 63 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1dipA10 PRO 63 HD3 0.01 0.16 0.18 -0.04 3.65 3.95 1dipA10 GLU 64 H 0.01 0.10 0.07 -0.55 8.60 8.24 1dipA10 GLU 64 HA 0.01 0.13 0.50 -0.75 4.29 4.18 1dipA10 GLU 64 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 1dipA10 GLU 64 HB3 0.00 -0.04 0.21 -0.04 1.99 2.13 1dipA10 GLU 64 HG2 0.00 0.04 -0.17 -0.04 2.34 2.17 1dipA10 GLU 64 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1dipA10 THR 65 H 0.01 0.42 0.16 -0.55 8.28 8.32 1dipA10 THR 65 HA 0.00 0.08 0.62 -0.75 4.39 4.34 1dipA10 THR 65 HB 0.00 0.01 0.04 -0.04 4.32 4.33 1dipA10 THR 65 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 1dipA10 PRO 66 HA 0.00 0.09 0.42 -0.51 4.44 4.44 1dipA10 PRO 66 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 1dipA10 PRO 66 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1dipA10 PRO 66 HG2 0.00 0.04 -0.06 -0.04 2.03 1.97 1dipA10 PRO 66 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1dipA10 PRO 66 HD2 0.00 0.06 0.13 -0.04 3.68 3.84 1dipA10 PRO 66 HD3 0.00 0.21 0.23 -0.04 3.65 4.06 1dipA10 GLU 67 H 0.00 0.09 0.14 -0.55 8.60 8.28 1dipA10 GLU 67 HA 0.00 0.13 0.76 -0.75 4.29 4.43 1dipA10 GLU 67 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 1dipA10 GLU 67 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1dipA10 GLU 67 HG2 0.00 0.07 -0.12 -0.04 2.34 2.25 1dipA10 GLU 67 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1dipA10 ALA 68 H 0.00 0.08 0.11 -0.55 8.40 8.04 1dipA10 ALA 68 HA 0.00 0.11 0.47 -0.75 4.34 4.17 1dipA10 ALA 68 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1dipA10 PRO 69 HA 0.00 0.07 0.49 -0.51 4.44 4.49 1dipA10 PRO 69 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 1dipA10 PRO 69 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1dipA10 PRO 69 HG2 0.00 0.01 0.13 -0.04 2.03 2.12 1dipA10 PRO 69 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1dipA10 PRO 69 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 1dipA10 PRO 69 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1dipA10 GLU 70 H 0.00 0.15 0.17 -0.55 8.60 8.38 1dipA10 GLU 70 HA 0.00 0.15 0.67 -0.75 4.29 4.35 1dipA10 GLU 70 HB2 0.00 0.02 0.01 -0.04 2.09 2.07 1dipA10 GLU 70 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 1dipA10 GLU 70 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 1dipA10 GLU 70 HG3 0.00 0.00 -0.34 -0.04 2.34 1.96 1dipA10 ALA 71 H 0.00 0.07 0.10 -0.55 8.40 8.02 1dipA10 ALA 71 HA 0.00 0.01 0.39 -0.75 4.34 3.98 1dipA10 ALA 71 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1dipA10 PRO 72 HA 0.00 0.13 0.40 -0.51 4.44 4.46 1dipA10 PRO 72 HB2 0.00 -0.04 -0.04 -0.04 2.28 2.16 1dipA10 PRO 72 HB3 0.00 0.08 0.03 -0.04 2.02 2.08 1dipA10 PRO 72 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1dipA10 PRO 72 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1dipA10 PRO 72 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1dipA10 PRO 72 HD3 0.00 0.02 0.14 -0.04 3.65 3.77 1dipA10 GLY 73 H 0.00 0.16 0.02 -0.55 8.43 8.06 1dipA10 GLY 73 HA2 0.00 0.11 0.60 -0.51 4.01 4.22 1dipA10 GLY 73 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1dipA10 GLY 74 H 0.00 0.17 -0.03 -0.55 8.43 8.02 1dipA10 GLY 74 HA2 0.00 0.20 0.71 -0.51 4.01 4.40 1dipA10 GLY 74 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1dipA10 SER 75 H 0.00 0.29 -0.66 -0.55 8.46 7.54 1dipA10 SER 75 HA 0.00 0.11 0.61 -0.75 4.49 4.46 1dipA10 SER 75 HB2 0.00 -0.06 -0.11 -0.04 3.95 3.74 1dipA10 SER 75 HB3 0.00 0.02 -0.14 -0.04 3.93 3.78 1dipA10 ALA 76 H 0.00 0.18 0.03 -0.55 8.40 8.06 1dipA10 ALA 76 HA 0.00 0.11 0.64 -0.75 4.34 4.34 1dipA10 ALA 76 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1dipA10 VAL 77 H 0.00 0.28 0.04 -0.55 8.24 8.01 1dipA10 VAL 77 HA 0.00 0.24 0.71 -0.75 4.13 4.33 1dipA10 VAL 77 HB 0.00 0.03 0.02 -0.04 2.12 2.13 1dipA10 VAL 77 HG13 0.00 0.00 0.00 -0.04 0.97 0.93 1dipA10 VAL 77 HG23 0.00 -0.01 -0.37 -0.04 0.95 0.53