============================================================================= 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 8 0.900 12.888 4.066 13.945 -99.200 -91.000 TYR 72 0.840 8.466 7.859 -1.504 -99.200 -91.000 PHE 95 1.000 -5.641 7.983 -8.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xd7A1 SER 6 HA 0.04 -0.01 0.25 -0.75 4.49 4.01 1xd7A1 SER 6 HB2 0.06 -0.17 0.04 -0.04 3.95 3.83 1xd7A1 SER 6 HB3 0.04 0.10 0.08 -0.04 3.93 4.11 1xd7A1 ARG 7 H 0.03 0.21 0.12 -0.55 8.46 8.27 1xd7A1 ARG 7 HA 0.02 0.11 0.53 -0.75 4.34 4.25 1xd7A1 ARG 7 HB2 -0.00 0.11 -0.01 -0.04 1.90 1.96 1xd7A1 ARG 7 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 1xd7A1 ARG 7 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 1xd7A1 ARG 7 HG3 0.00 -0.05 0.09 -0.04 1.67 1.67 1xd7A1 ARG 7 HD2 -0.03 0.32 0.07 -0.04 3.22 3.54 1xd7A1 ARG 7 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1xd7A1 LEU 8 H 0.07 0.06 -0.23 -0.55 8.37 7.72 1xd7A1 LEU 8 HA 0.06 0.16 0.33 -0.75 4.35 4.15 1xd7A1 LEU 8 HB2 0.15 0.00 0.05 -0.04 1.64 1.80 1xd7A1 LEU 8 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 1xd7A1 LEU 8 HG 0.22 0.02 -0.05 -0.04 1.64 1.78 1xd7A1 LEU 8 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 1xd7A1 LEU 8 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1xd7A1 ALA 9 H 0.05 0.15 -0.22 -0.55 8.40 7.83 1xd7A1 ALA 9 HA 0.01 0.07 0.36 -0.75 4.34 4.04 1xd7A1 ALA 9 HB3 0.07 0.06 0.07 -0.04 1.41 1.57 1xd7A1 VAL 10 H 0.07 0.29 -0.21 -0.55 8.24 7.84 1xd7A1 VAL 10 HA 0.14 0.05 0.31 -0.75 4.13 3.88 1xd7A1 VAL 10 HB 0.04 0.04 0.08 -0.04 2.12 2.24 1xd7A1 VAL 10 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 1xd7A1 VAL 10 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 1xd7A1 ALA 11 H 0.04 0.45 -0.49 -0.55 8.40 7.85 1xd7A1 ALA 11 HA 0.03 -0.02 0.38 -0.75 4.34 3.98 1xd7A1 ALA 11 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1xd7A1 ILE 12 H 0.02 0.53 -0.22 -0.55 8.25 8.03 1xd7A1 ILE 12 HA -0.02 0.00 0.43 -0.75 4.18 3.85 1xd7A1 ILE 12 HB -0.11 0.09 0.18 -0.04 1.89 2.01 1xd7A1 ILE 12 HG12 0.00 0.60 0.06 -0.04 1.49 2.12 1xd7A1 ILE 12 HG13 -0.03 -0.10 -0.08 -0.04 1.21 0.96 1xd7A1 ILE 12 HG23 -0.10 -0.02 -0.09 -0.04 0.93 0.68 1xd7A1 ILE 12 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 1xd7A1 HIS 13 H 0.02 0.59 0.01 -0.55 8.41 8.48 1xd7A1 HIS 13 HA 0.00 0.01 0.38 -0.75 4.63 4.27 1xd7A1 HIS 13 HB2 0.00 0.07 0.12 -0.04 3.26 3.41 1xd7A1 HIS 13 HB3 0.00 -0.00 -0.06 -0.04 3.20 3.10 1xd7A1 HIS 13 HD2 0.01 -0.03 -0.20 -0.04 6.97 6.70 1xd7A1 HIS 13 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1xd7A1 ILE 14 H 0.10 0.51 -0.29 -0.55 8.25 8.01 1xd7A1 ILE 14 HA 0.05 -0.03 0.28 -0.75 4.18 3.73 1xd7A1 ILE 14 HB 0.03 0.18 0.10 -0.04 1.89 2.16 1xd7A1 ILE 14 HG12 0.03 -0.11 -0.06 -0.04 1.49 1.32 1xd7A1 ILE 14 HG13 0.06 0.20 0.06 -0.04 1.21 1.49 1xd7A1 ILE 14 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1xd7A1 ILE 14 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 1xd7A1 LEU 15 H 0.02 0.57 -0.16 -0.55 8.37 8.25 1xd7A1 LEU 15 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 1xd7A1 LEU 15 HB2 -0.00 0.09 0.15 -0.04 1.64 1.83 1xd7A1 LEU 15 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.52 1xd7A1 LEU 15 HG 0.01 0.19 0.07 -0.04 1.64 1.87 1xd7A1 LEU 15 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1xd7A1 LEU 15 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1xd7A1 SER 16 H -0.00 0.76 -0.16 -0.55 8.46 8.51 1xd7A1 SER 16 HA -0.00 -0.02 0.41 -0.75 4.49 4.12 1xd7A1 SER 16 HB2 0.01 0.14 0.20 -0.04 3.95 4.26 1xd7A1 SER 16 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 1xd7A1 LEU 17 H 0.03 0.59 -0.05 -0.55 8.37 8.40 1xd7A1 LEU 17 HA 0.02 0.00 0.38 -0.75 4.35 3.99 1xd7A1 LEU 17 HB2 0.03 0.08 0.05 -0.04 1.64 1.76 1xd7A1 LEU 17 HB3 0.02 -0.08 -0.00 -0.04 1.64 1.54 1xd7A1 LEU 17 HG 0.06 0.29 0.08 -0.04 1.64 2.03 1xd7A1 LEU 17 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 1xd7A1 LEU 17 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1xd7A1 ILE 18 H 0.02 0.54 -0.25 -0.55 8.25 8.00 1xd7A1 ILE 18 HA 0.01 -0.07 0.41 -0.75 4.18 3.78 1xd7A1 ILE 18 HB 0.01 0.13 0.09 -0.04 1.89 2.09 1xd7A1 ILE 18 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.37 1xd7A1 ILE 18 HG13 0.01 0.27 0.00 -0.04 1.21 1.46 1xd7A1 ILE 18 HG23 0.01 0.01 -0.06 -0.04 0.93 0.84 1xd7A1 ILE 18 HD13 0.01 -0.04 -0.18 -0.04 0.88 0.63 1xd7A1 SER 19 H 0.01 0.47 -0.44 -0.55 8.46 7.94 1xd7A1 SER 19 HA 0.00 -0.07 0.39 -0.75 4.49 4.06 1xd7A1 SER 19 HB2 0.00 0.32 0.28 -0.04 3.95 4.51 1xd7A1 SER 19 HB3 0.00 -0.11 0.04 -0.04 3.93 3.82 1xd7A1 MET 20 H 0.01 0.29 -0.19 -0.55 8.47 8.03 1xd7A1 MET 20 HA 0.00 -0.01 0.30 -0.75 4.52 4.05 1xd7A1 MET 20 HB2 0.01 0.15 0.05 -0.04 2.15 2.31 1xd7A1 MET 20 HB3 0.01 -0.06 0.00 -0.04 2.03 1.94 1xd7A1 MET 20 HG2 0.01 -0.04 0.03 -0.04 2.63 2.59 1xd7A1 MET 20 HG3 0.01 0.03 0.08 -0.04 2.56 2.64 1xd7A1 MET 20 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1xd7A1 ASP 21 H 0.01 0.50 -0.70 -0.55 8.40 7.66 1xd7A1 ASP 21 HA 0.00 -0.06 0.43 -0.75 4.63 4.26 1xd7A1 ASP 21 HB2 0.00 0.10 0.10 -0.04 2.71 2.87 1xd7A1 ASP 21 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 1xd7A1 GLU 22 H 0.00 0.05 -0.04 -0.55 8.60 8.06 1xd7A1 GLU 22 HA 0.00 0.27 0.82 -0.75 4.29 4.63 1xd7A1 GLU 22 HB2 0.00 -0.06 -0.07 -0.04 2.09 1.93 1xd7A1 GLU 22 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1xd7A1 GLU 22 HG2 0.00 0.09 -0.42 -0.04 2.34 1.96 1xd7A1 GLU 22 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.16 1xd7A1 LYS 23 H 0.00 0.17 -0.13 -0.55 8.42 7.91 1xd7A1 LYS 23 HA 0.00 0.18 0.20 -0.75 4.32 3.94 1xd7A1 LYS 23 HB2 0.00 0.11 0.05 -0.04 1.87 2.00 1xd7A1 LYS 23 HB3 0.00 -0.02 0.11 -0.04 1.79 1.83 1xd7A1 LYS 23 HG2 0.00 -0.05 -0.34 -0.04 1.46 1.04 1xd7A1 LYS 23 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 1xd7A1 LYS 23 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1xd7A1 LYS 23 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 1xd7A1 LYS 23 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1xd7A1 LYS 23 HE3 0.00 0.02 -0.05 -0.04 2.99 2.91 1xd7A1 THR 24 H 0.00 0.04 -0.25 -0.55 8.28 7.52 1xd7A1 THR 24 HA 0.00 0.11 0.60 -0.75 4.39 4.35 1xd7A1 THR 24 HB 0.01 -0.00 -0.01 -0.04 4.32 4.27 1xd7A1 THR 24 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1xd7A1 SER 25 H 0.00 0.16 0.13 -0.55 8.46 8.21 1xd7A1 SER 25 HA 0.00 0.01 0.36 -0.75 4.49 4.11 1xd7A1 SER 25 HB2 0.00 -0.07 0.19 -0.04 3.95 4.02 1xd7A1 SER 25 HB3 0.00 0.19 0.15 -0.04 3.93 4.23 1xd7A1 SER 26 H 0.00 0.14 0.20 -0.55 8.46 8.26 1xd7A1 SER 26 HA 0.00 0.20 0.41 -0.75 4.49 4.35 1xd7A1 SER 26 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 1xd7A1 SER 26 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 1xd7A1 GLU 27 H 0.00 0.00 -0.04 -0.55 8.60 8.01 1xd7A1 GLU 27 HA -0.00 0.09 0.39 -0.75 4.29 4.02 1xd7A1 GLU 27 HB2 -0.00 0.08 -0.02 -0.04 2.09 2.11 1xd7A1 GLU 27 HB3 -0.00 0.07 0.09 -0.04 1.99 2.11 1xd7A1 GLU 27 HG2 -0.00 0.10 0.07 -0.04 2.34 2.47 1xd7A1 GLU 27 HG3 0.00 0.00 0.16 -0.04 2.34 2.46 1xd7A1 ILE 28 H 0.00 0.06 -0.23 -0.55 8.25 7.53 1xd7A1 ILE 28 HA -0.00 0.06 0.31 -0.75 4.18 3.79 1xd7A1 ILE 28 HB 0.00 0.10 -0.02 -0.04 1.89 1.94 1xd7A1 ILE 28 HG12 0.00 0.05 0.04 -0.04 1.49 1.54 1xd7A1 ILE 28 HG13 0.00 -0.16 0.06 -0.04 1.21 1.07 1xd7A1 ILE 28 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 1xd7A1 ILE 28 HD13 0.00 -0.01 0.07 -0.04 0.88 0.89 1xd7A1 ILE 29 H 0.00 0.30 -0.53 -0.55 8.25 7.48 1xd7A1 ILE 29 HA 0.01 0.04 0.32 -0.75 4.18 3.79 1xd7A1 ILE 29 HB 0.01 0.09 0.11 -0.04 1.89 2.05 1xd7A1 ILE 29 HG12 0.01 -0.05 -0.09 -0.04 1.49 1.32 1xd7A1 ILE 29 HG13 0.01 0.35 -0.05 -0.04 1.21 1.48 1xd7A1 ILE 29 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.76 1xd7A1 ILE 29 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1xd7A1 ALA 30 H -0.00 0.56 -0.06 -0.55 8.40 8.35 1xd7A1 ALA 30 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1xd7A1 ALA 30 HB3 -0.01 0.10 0.03 -0.04 1.41 1.50 1xd7A1 ASP 31 H -0.01 0.57 -0.16 -0.55 8.40 8.25 1xd7A1 ASP 31 HA -0.01 -0.00 0.39 -0.75 4.63 4.25 1xd7A1 ASP 31 HB2 -0.01 0.11 0.21 -0.04 2.71 2.99 1xd7A1 ASP 31 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1xd7A1 SER 32 H -0.01 0.92 0.10 -0.55 8.46 8.93 1xd7A1 SER 32 HA -0.01 -0.02 0.37 -0.75 4.49 4.07 1xd7A1 SER 32 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1xd7A1 SER 32 HB3 0.00 -0.05 0.02 -0.04 3.93 3.87 1xd7A1 VAL 33 H -0.02 0.83 -0.24 -0.55 8.24 8.25 1xd7A1 VAL 33 HA -0.11 0.04 0.52 -0.75 4.13 3.83 1xd7A1 VAL 33 HB -0.03 -0.01 -0.02 -0.04 2.12 2.02 1xd7A1 VAL 33 HG13 -0.12 -0.03 -0.06 -0.04 0.97 0.72 1xd7A1 VAL 33 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 1xd7A1 ASN 34 H -0.03 0.35 -0.50 -0.55 8.53 7.80 1xd7A1 ASN 34 HA -0.03 -0.02 0.40 -0.75 4.76 4.36 1xd7A1 ASN 34 HB2 -0.04 0.05 -0.12 -0.04 2.88 2.73 1xd7A1 ASN 34 HB3 -0.06 0.09 0.19 -0.04 2.79 2.97 1xd7A1 ASN 34 HD21 -0.02 -0.08 0.03 -0.04 7.03 6.92 1xd7A1 ASN 34 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 1xd7A1 THR 35 H -0.02 0.62 0.12 -0.55 8.28 8.44 1xd7A1 THR 35 HA -0.02 0.11 0.67 -0.75 4.39 4.40 1xd7A1 THR 35 HB -0.02 -0.03 -0.13 -0.04 4.32 4.10 1xd7A1 THR 35 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 1xd7A1 ASN 36 H -0.01 0.14 0.14 -0.55 8.53 8.25 1xd7A1 ASN 36 HA -0.01 0.17 0.48 -0.75 4.76 4.65 1xd7A1 ASN 36 HB2 -0.01 0.13 0.16 -0.04 2.88 3.12 1xd7A1 ASN 36 HB3 -0.00 -0.04 0.19 -0.04 2.79 2.90 1xd7A1 ASN 36 HD21 -0.00 0.04 0.03 -0.04 7.03 7.06 1xd7A1 ASN 36 HD22 -0.00 0.09 0.05 -0.04 7.74 7.84 1xd7A1 PRO 37 HA -0.00 0.11 0.55 -0.51 4.44 4.59 1xd7A1 PRO 37 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 1xd7A1 PRO 37 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 1xd7A1 PRO 37 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1xd7A1 PRO 37 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 1xd7A1 PRO 37 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 1xd7A1 PRO 37 HD3 -0.01 0.29 0.19 -0.04 3.65 4.09 1xd7A1 VAL 38 H -0.00 0.08 -0.32 -0.55 8.24 7.45 1xd7A1 VAL 38 HA -0.00 0.17 0.66 -0.75 4.13 4.20 1xd7A1 VAL 38 HB -0.00 0.07 0.00 -0.04 2.12 2.15 1xd7A1 VAL 38 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 1xd7A1 VAL 38 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 1xd7A1 VAL 39 H -0.00 0.04 -0.10 -0.55 8.24 7.63 1xd7A1 VAL 39 HA -0.00 0.09 0.34 -0.75 4.13 3.81 1xd7A1 VAL 39 HB -0.00 0.22 0.14 -0.04 2.12 2.44 1xd7A1 VAL 39 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 1xd7A1 VAL 39 HG23 -0.00 -0.02 0.07 -0.04 0.95 0.96 1xd7A1 VAL 40 H -0.00 0.36 -0.20 -0.55 8.24 7.85 1xd7A1 VAL 40 HA 0.01 0.08 0.25 -0.75 4.13 3.71 1xd7A1 VAL 40 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 1xd7A1 VAL 40 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 1xd7A1 VAL 40 HG23 0.00 0.09 -0.09 -0.04 0.95 0.91 1xd7A1 ARG 41 H 0.00 0.30 -0.42 -0.55 8.46 7.79 1xd7A1 ARG 41 HA 0.00 0.01 0.35 -0.75 4.34 3.95 1xd7A1 ARG 41 HB2 -0.00 0.07 0.10 -0.04 1.90 2.03 1xd7A1 ARG 41 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.78 1xd7A1 ARG 41 HG2 0.00 -0.17 0.06 -0.04 1.67 1.52 1xd7A1 ARG 41 HG3 -0.00 0.86 0.33 -0.04 1.67 2.81 1xd7A1 ARG 41 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.17 1xd7A1 ARG 41 HD3 -0.00 -0.00 0.05 -0.04 3.22 3.22 1xd7A1 ARG 42 H -0.00 0.69 -0.19 -0.55 8.46 8.40 1xd7A1 ARG 42 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 1xd7A1 ARG 42 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 1xd7A1 ARG 42 HB3 -0.00 0.12 0.23 -0.04 1.80 2.11 1xd7A1 ARG 42 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1xd7A1 ARG 42 HG3 -0.01 0.03 -0.21 -0.04 1.67 1.44 1xd7A1 ARG 42 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 1xd7A1 ARG 42 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1xd7A1 MET 43 H 0.00 0.85 0.04 -0.55 8.47 8.82 1xd7A1 MET 43 HA -0.00 0.02 0.39 -0.75 4.52 4.17 1xd7A1 MET 43 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 1xd7A1 MET 43 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.94 1xd7A1 MET 43 HG2 0.00 0.21 0.01 -0.04 2.63 2.81 1xd7A1 MET 43 HG3 0.01 -0.07 -0.14 -0.04 2.56 2.32 1xd7A1 MET 43 HE3 0.01 0.03 0.04 -0.04 2.10 2.13 1xd7A1 ILE 44 H 0.00 0.58 -0.39 -0.55 8.25 7.89 1xd7A1 ILE 44 HA 0.00 -0.00 0.39 -0.75 4.18 3.81 1xd7A1 ILE 44 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1xd7A1 ILE 44 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.34 1xd7A1 ILE 44 HG13 0.01 0.17 -0.00 -0.04 1.21 1.34 1xd7A1 ILE 44 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.73 1xd7A1 ILE 44 HD13 0.01 -0.05 -0.13 -0.04 0.88 0.67 1xd7A1 SER 45 H -0.00 0.53 -0.09 -0.55 8.46 8.35 1xd7A1 SER 45 HA -0.00 0.02 0.54 -0.75 4.49 4.30 1xd7A1 SER 45 HB2 -0.00 0.02 0.00 -0.04 3.95 3.92 1xd7A1 SER 45 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 1xd7A1 LEU 46 H -0.01 0.55 -0.05 -0.55 8.37 8.32 1xd7A1 LEU 46 HA -0.01 0.02 0.46 -0.75 4.35 4.08 1xd7A1 LEU 46 HB2 -0.01 0.08 0.18 -0.04 1.64 1.85 1xd7A1 LEU 46 HB3 -0.02 0.28 0.06 -0.04 1.64 1.93 1xd7A1 LEU 46 HG -0.01 0.11 0.07 -0.04 1.64 1.77 1xd7A1 LEU 46 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1xd7A1 LEU 46 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1xd7A1 LEU 47 H -0.00 0.66 -0.02 -0.55 8.37 8.47 1xd7A1 LEU 47 HA -0.00 0.04 0.32 -0.75 4.35 3.95 1xd7A1 LEU 47 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 1xd7A1 LEU 47 HB3 0.00 -0.08 -0.08 -0.04 1.64 1.44 1xd7A1 LEU 47 HG 0.00 0.12 0.05 -0.04 1.64 1.77 1xd7A1 LEU 47 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1xd7A1 LEU 47 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1xd7A1 LYS 48 H -0.00 0.40 -0.47 -0.55 8.42 7.80 1xd7A1 LYS 48 HA 0.00 0.04 0.65 -0.75 4.32 4.27 1xd7A1 LYS 48 HB2 -0.00 0.07 0.19 -0.04 1.87 2.08 1xd7A1 LYS 48 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1xd7A1 LYS 48 HG2 0.00 0.08 -0.19 -0.04 1.46 1.31 1xd7A1 LYS 48 HG3 0.00 0.18 0.03 -0.04 1.46 1.63 1xd7A1 LYS 48 HD2 0.00 -0.06 -0.13 -0.04 1.69 1.46 1xd7A1 LYS 48 HD3 0.00 -0.07 -0.24 -0.04 1.68 1.33 1xd7A1 LYS 48 HE2 0.00 0.10 -0.18 -0.04 2.99 2.87 1xd7A1 LYS 48 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1xd7A1 LYS 49 H -0.00 0.70 -0.01 -0.55 8.42 8.56 1xd7A1 LYS 49 HA -0.00 -0.05 0.44 -0.75 4.32 3.96 1xd7A1 LYS 49 HB2 -0.01 0.23 0.28 -0.04 1.87 2.33 1xd7A1 LYS 49 HB3 -0.01 0.08 0.14 -0.04 1.79 1.95 1xd7A1 LYS 49 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.45 1xd7A1 LYS 49 HG3 -0.00 -0.06 0.09 -0.04 1.46 1.44 1xd7A1 LYS 49 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xd7A1 LYS 49 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1xd7A1 LYS 49 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.92 1xd7A1 LYS 49 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1xd7A1 ALA 50 H -0.00 0.57 -0.33 -0.55 8.40 8.09 1xd7A1 ALA 50 HA -0.00 0.06 0.55 -0.75 4.34 4.19 1xd7A1 ALA 50 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 1xd7A1 ASP 51 H -0.00 0.62 -0.87 -0.55 8.40 7.60 1xd7A1 ASP 51 HA 0.00 0.16 0.38 -0.75 4.63 4.41 1xd7A1 ASP 51 HB2 0.00 -0.02 -0.28 -0.04 2.71 2.38 1xd7A1 ASP 51 HB3 0.00 -0.07 0.22 -0.04 2.70 2.81 1xd7A1 ILE 52 H 0.00 0.73 -0.17 -0.55 8.25 8.27 1xd7A1 ILE 52 HA 0.00 0.08 0.68 -0.75 4.18 4.20 1xd7A1 ILE 52 HB 0.00 0.05 0.06 -0.04 1.89 1.96 1xd7A1 ILE 52 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1xd7A1 ILE 52 HG13 0.00 0.18 -0.08 -0.04 1.21 1.28 1xd7A1 ILE 52 HG23 0.01 -0.05 -0.11 -0.04 0.93 0.74 1xd7A1 ILE 52 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1xd7A1 LEU 53 H 0.00 0.27 -0.11 -0.55 8.37 7.98 1xd7A1 LEU 53 HA 0.00 0.21 0.98 -0.75 4.35 4.79 1xd7A1 LEU 53 HB2 0.00 -0.06 -0.17 -0.04 1.64 1.37 1xd7A1 LEU 53 HB3 0.00 0.05 -0.15 -0.04 1.64 1.50 1xd7A1 LEU 53 HG 0.00 -0.06 -0.40 -0.04 1.64 1.14 1xd7A1 LEU 53 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.72 1xd7A1 LEU 53 HD23 0.00 0.01 -0.32 -0.04 0.89 0.54 1xd7A1 THR 54 H 0.00 0.69 0.23 -0.55 8.28 8.66 1xd7A1 THR 54 HA 0.00 0.14 0.79 -0.75 4.39 4.56 1xd7A1 THR 54 HB 0.00 0.01 -0.02 -0.04 4.32 4.28 1xd7A1 THR 54 HG23 0.00 0.04 -0.23 -0.04 1.22 0.99 1xd7A1 SER 55 H 0.00 0.26 0.22 -0.55 8.46 8.39 1xd7A1 SER 55 HA 0.00 0.15 0.90 -0.75 4.49 4.79 1xd7A1 SER 55 HB2 0.00 0.03 -0.16 -0.04 3.95 3.78 1xd7A1 SER 55 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 1xd7A1 ARG 56 H 0.00 0.30 -0.02 -0.55 8.46 8.19 1xd7A1 ARG 56 HA 0.00 0.15 0.82 -0.75 4.34 4.56 1xd7A1 ARG 56 HB2 0.00 -0.00 -0.21 -0.04 1.90 1.65 1xd7A1 ARG 56 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 1xd7A1 ARG 56 HG2 0.00 0.08 -0.02 -0.04 1.67 1.69 1xd7A1 ARG 56 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 1xd7A1 ARG 56 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1xd7A1 ARG 56 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1xd7A1 ALA 57 H 0.00 0.09 -0.09 -0.55 8.40 7.86 1xd7A1 ALA 57 HA 0.00 -0.03 0.36 -0.75 4.34 3.91 1xd7A1 ALA 57 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 1xd7A1 GLY 58 H 0.00 0.05 0.16 -0.55 8.43 8.10 1xd7A1 GLY 58 HA2 0.00 -0.06 0.34 -0.51 4.01 3.78 1xd7A1 GLY 58 HA3 0.00 0.16 0.75 -0.51 4.01 4.42 1xd7A1 VAL 59 H 0.00 -0.04 -0.09 -0.55 8.24 7.56 1xd7A1 VAL 59 HA 0.00 0.09 0.54 -0.75 4.13 4.01 1xd7A1 VAL 59 HB 0.00 0.01 -0.09 -0.04 2.12 2.00 1xd7A1 VAL 59 HG13 0.00 0.05 -0.14 -0.04 0.97 0.84 1xd7A1 VAL 59 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.68 1xd7A1 PRO 60 HA 0.00 -0.05 0.41 -0.51 4.44 4.29 1xd7A1 PRO 60 HB2 0.00 -0.10 -0.14 -0.04 2.28 2.00 1xd7A1 PRO 60 HB3 0.00 -0.04 0.09 -0.04 2.02 2.04 1xd7A1 PRO 60 HG2 0.00 0.09 -0.09 -0.04 2.03 1.99 1xd7A1 PRO 60 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1xd7A1 PRO 60 HD2 0.00 0.16 0.16 -0.04 3.68 3.96 1xd7A1 PRO 60 HD3 0.00 0.08 0.10 -0.04 3.65 3.79 1xd7A1 GLY 61 H 0.00 -0.15 0.13 -0.55 8.43 7.86 1xd7A1 GLY 61 HA2 0.00 -0.11 0.29 -0.51 4.01 3.69 1xd7A1 GLY 61 HA3 0.00 0.32 0.29 -0.51 4.01 4.12 1xd7A1 ALA 62 H 0.00 0.18 0.15 -0.55 8.40 8.18 1xd7A1 ALA 62 HA 0.00 0.09 0.66 -0.75 4.34 4.33 1xd7A1 ALA 62 HB3 0.00 0.12 -0.01 -0.04 1.41 1.49 1xd7A1 SER 63 H 0.00 0.72 0.32 -0.55 8.46 8.95 1xd7A1 SER 63 HA 0.00 0.07 0.59 -0.75 4.49 4.40 1xd7A1 SER 63 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 1xd7A1 SER 63 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 1xd7A1 LEU 64 H 0.00 0.17 0.13 -0.55 8.37 8.13 1xd7A1 LEU 64 HA 0.00 0.12 0.54 -0.75 4.35 4.26 1xd7A1 LEU 64 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1xd7A1 LEU 64 HB3 0.00 0.17 0.15 -0.04 1.64 1.92 1xd7A1 LEU 64 HG 0.00 0.03 0.03 -0.04 1.64 1.67 1xd7A1 LEU 64 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1xd7A1 LEU 64 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1xd7A1 LYS 65 H 0.00 0.67 0.33 -0.55 8.42 8.87 1xd7A1 LYS 65 HA 0.00 0.03 0.50 -0.75 4.32 4.10 1xd7A1 LYS 65 HB2 0.00 -0.06 -0.31 -0.04 1.87 1.46 1xd7A1 LYS 65 HB3 0.00 0.07 0.01 -0.04 1.79 1.84 1xd7A1 LYS 65 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 1xd7A1 LYS 65 HG3 0.00 -0.08 0.02 -0.04 1.46 1.37 1xd7A1 LYS 65 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1xd7A1 LYS 65 HD3 0.00 0.10 0.04 -0.04 1.68 1.78 1xd7A1 LYS 65 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1xd7A1 LYS 65 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1xd7A1 LYS 66 H 0.00 0.11 -0.01 -0.55 8.42 7.97 1xd7A1 LYS 66 HA 0.00 0.22 0.84 -0.75 4.32 4.62 1xd7A1 LYS 66 HB2 0.00 -0.12 0.12 -0.04 1.87 1.83 1xd7A1 LYS 66 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 1xd7A1 LYS 66 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1xd7A1 LYS 66 HG3 0.00 -0.06 -0.22 -0.04 1.46 1.14 1xd7A1 LYS 66 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1xd7A1 LYS 66 HD3 0.00 -0.00 -0.21 -0.04 1.68 1.43 1xd7A1 LYS 66 HE2 0.00 0.03 0.08 -0.04 2.99 3.06 1xd7A1 LYS 66 HE3 0.00 -0.10 0.05 -0.04 2.99 2.90 1xd7A1 ASP 67 H 0.00 0.13 0.13 -0.55 8.40 8.11 1xd7A1 ASP 67 HA 0.00 0.23 0.54 -0.75 4.63 4.65 1xd7A1 ASP 67 HB2 0.00 0.09 0.12 -0.04 2.71 2.89 1xd7A1 ASP 67 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 1xd7A1 PRO 68 HA -0.00 0.11 0.39 -0.51 4.44 4.43 1xd7A1 PRO 68 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 1xd7A1 PRO 68 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1xd7A1 PRO 68 HG2 -0.00 0.11 0.10 -0.04 2.03 2.19 1xd7A1 PRO 68 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 1xd7A1 PRO 68 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 1xd7A1 PRO 68 HD3 0.00 0.29 0.31 -0.04 3.65 4.20 1xd7A1 ALA 69 H -0.00 0.13 -0.52 -0.55 8.40 7.47 1xd7A1 ALA 69 HA -0.00 0.01 0.64 -0.75 4.34 4.24 1xd7A1 ALA 69 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1xd7A1 ASP 70 H 0.00 0.79 -0.10 -0.55 8.40 8.54 1xd7A1 ASP 70 HA 0.00 0.19 0.82 -0.75 4.63 4.89 1xd7A1 ASP 70 HB2 0.00 0.07 0.11 -0.04 2.71 2.85 1xd7A1 ASP 70 HB3 0.00 0.00 0.20 -0.04 2.70 2.86 1xd7A1 ILE 71 H 0.00 0.17 -0.45 -0.55 8.25 7.41 1xd7A1 ILE 71 HA 0.01 0.23 1.00 -0.75 4.18 4.66 1xd7A1 ILE 71 HB 0.00 -0.13 0.18 -0.04 1.89 1.89 1xd7A1 ILE 71 HG12 0.00 0.12 -0.29 -0.04 1.49 1.29 1xd7A1 ILE 71 HG13 0.00 0.02 -0.45 -0.04 1.21 0.75 1xd7A1 ILE 71 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 1xd7A1 ILE 71 HD13 0.00 0.03 -0.14 -0.04 0.88 0.73 1xd7A1 SER 72 H 0.01 0.17 0.07 -0.55 8.46 8.16 1xd7A1 SER 72 HA 0.00 0.32 0.68 -0.75 4.49 4.74 1xd7A1 SER 72 HB2 0.00 0.11 0.24 -0.04 3.95 4.27 1xd7A1 SER 72 HB3 0.00 0.14 0.12 -0.04 3.93 4.15 1xd7A1 LEU 73 H -0.00 0.46 0.13 -0.55 8.37 8.41 1xd7A1 LEU 73 HA 0.02 0.05 0.38 -0.75 4.35 4.05 1xd7A1 LEU 73 HB2 -0.01 0.12 0.19 -0.04 1.64 1.90 1xd7A1 LEU 73 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 1xd7A1 LEU 73 HG -0.01 0.03 -0.18 -0.04 1.64 1.43 1xd7A1 LEU 73 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1xd7A1 LEU 73 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.62 1xd7A1 LEU 74 H 0.01 0.81 -0.12 -0.55 8.37 8.52 1xd7A1 LEU 74 HA 0.04 -0.01 0.30 -0.75 4.35 3.93 1xd7A1 LEU 74 HB2 -0.01 -0.06 -0.39 -0.04 1.64 1.14 1xd7A1 LEU 74 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.51 1xd7A1 LEU 74 HG 0.01 0.17 -0.02 -0.04 1.64 1.76 1xd7A1 LEU 74 HD13 0.05 -0.00 -0.28 -0.04 0.93 0.65 1xd7A1 LEU 74 HD23 0.06 -0.04 0.02 -0.04 0.89 0.89 1xd7A1 GLU 75 H 0.03 0.08 -0.45 -0.55 8.60 7.72 1xd7A1 GLU 75 HA 0.04 0.03 0.31 -0.75 4.29 3.91 1xd7A1 GLU 75 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 1xd7A1 GLU 75 HB3 0.02 0.25 0.09 -0.04 1.99 2.32 1xd7A1 GLU 75 HG2 0.02 0.03 -0.12 -0.04 2.34 2.23 1xd7A1 GLU 75 HG3 0.02 -0.00 0.06 -0.04 2.34 2.37 1xd7A1 VAL 76 H 0.05 0.34 -0.37 -0.55 8.24 7.72 1xd7A1 VAL 76 HA 0.03 0.05 0.38 -0.75 4.13 3.83 1xd7A1 VAL 76 HB 0.05 0.09 0.11 -0.04 2.12 2.34 1xd7A1 VAL 76 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.76 1xd7A1 VAL 76 HG23 0.02 0.07 -0.07 -0.04 0.95 0.92 1xd7A1 TYR 77 H 0.17 0.71 -0.04 -0.55 8.29 8.58 1xd7A1 TYR 77 HA -0.00 -0.08 0.30 -0.75 4.56 4.02 1xd7A1 TYR 77 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.03 1xd7A1 TYR 77 HB3 -0.00 0.22 0.21 -0.04 2.98 3.37 1xd7A1 TYR 77 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.04 1xd7A1 TYR 77 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1xd7A1 ARG 78 H 0.13 0.53 -0.07 -0.55 8.46 8.49 1xd7A1 ARG 78 HA -0.18 -0.03 0.36 -0.75 4.34 3.73 1xd7A1 ARG 78 HB2 0.05 0.11 0.10 -0.04 1.90 2.11 1xd7A1 ARG 78 HB3 -0.01 0.00 -0.08 -0.04 1.80 1.67 1xd7A1 ARG 78 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1xd7A1 ARG 78 HG3 0.10 -0.03 0.01 -0.04 1.67 1.71 1xd7A1 ARG 78 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1xd7A1 ARG 78 HD3 0.03 0.04 -0.02 -0.04 3.22 3.22 1xd7A1 ALA 79 H -0.01 0.34 -0.31 -0.55 8.40 7.87 1xd7A1 ALA 79 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1xd7A1 ALA 79 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1xd7A1 VAL 80 H -0.09 0.44 -0.35 -0.55 8.24 7.70 1xd7A1 VAL 80 HA -0.06 0.16 0.85 -0.75 4.13 4.33 1xd7A1 VAL 80 HB -0.04 -0.14 0.07 -0.04 2.12 1.97 1xd7A1 VAL 80 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1xd7A1 VAL 80 HG23 -0.04 0.06 -0.19 -0.04 0.95 0.74 1xd7A1 GLN 81 H -0.21 0.38 -0.25 -0.55 8.47 7.84 1xd7A1 GLN 81 HA -0.41 -0.12 0.45 -0.75 4.36 3.52 1xd7A1 GLN 81 HB2 -0.78 -0.05 -0.11 -0.04 2.15 1.17 1xd7A1 GLN 81 HB3 -0.24 0.29 0.24 -0.04 2.02 2.27 1xd7A1 GLN 81 HG2 -0.17 -0.02 -0.06 -0.04 2.40 2.11 1xd7A1 GLN 81 HG3 -0.15 -0.05 -0.34 -0.04 2.39 1.81 1xd7A1 GLN 81 HE21 0.18 -0.03 -0.03 -0.04 6.97 7.05 1xd7A1 GLN 81 HE22 0.07 0.01 -0.05 -0.04 7.69 7.67 1xd7A1 LYS 82 H -0.13 0.07 0.10 -0.55 8.42 7.91 1xd7A1 LYS 82 HA -0.05 0.14 0.22 -0.75 4.32 3.87 1xd7A1 LYS 82 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.87 1xd7A1 LYS 82 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 1xd7A1 LYS 82 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 1xd7A1 LYS 82 HG3 -0.04 0.04 0.07 -0.04 1.46 1.49 1xd7A1 LYS 82 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1xd7A1 LYS 82 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1xd7A1 LYS 82 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1xd7A1 LYS 82 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1xd7A1 ASN 94 HA 0.01 -0.05 0.13 -0.75 4.76 4.10 1xd7A1 ASN 94 HB2 0.01 0.01 -0.04 -0.04 2.88 2.82 1xd7A1 ASN 94 HB3 0.01 0.01 0.11 -0.04 2.79 2.89 1xd7A1 ASN 94 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1xd7A1 ASN 94 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 1xd7A1 PRO 95 HA 0.00 0.26 0.32 -0.51 4.44 4.52 1xd7A1 PRO 95 HB2 -0.00 -0.17 0.03 -0.04 2.28 2.10 1xd7A1 PRO 95 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 1xd7A1 PRO 95 HG2 -0.00 0.00 -0.25 -0.04 2.03 1.74 1xd7A1 PRO 95 HG3 -0.01 0.01 -0.21 -0.04 2.03 1.78 1xd7A1 PRO 95 HD2 -0.00 0.10 0.41 -0.04 3.68 4.15 1xd7A1 PRO 95 HD3 0.00 0.09 -0.19 -0.04 3.65 3.51 1xd7A1 LYS 96 H 0.00 -0.00 0.15 -0.55 8.42 8.02 1xd7A1 LYS 96 HA -0.00 0.26 0.83 -0.75 4.32 4.65 1xd7A1 LYS 96 HB2 0.00 -0.09 0.14 -0.04 1.87 1.88 1xd7A1 LYS 96 HB3 0.00 0.00 0.00 -0.04 1.79 1.75 1xd7A1 LYS 96 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1xd7A1 LYS 96 HG3 0.00 0.06 -0.11 -0.04 1.46 1.37 1xd7A1 LYS 96 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1xd7A1 LYS 96 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1xd7A1 LYS 96 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1xd7A1 LYS 96 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 1xd7A1 CYS 97 H -0.00 -0.02 0.13 -0.55 8.50 8.06 1xd7A1 CYS 97 HA -0.00 0.15 0.41 -0.75 4.58 4.38 1xd7A1 CYS 97 HB2 -0.00 0.09 0.18 -0.04 2.97 3.19 1xd7A1 CYS 97 HB3 -0.00 -0.16 0.10 -0.04 2.97 2.87 1xd7A1 PRO 98 HA -0.01 0.18 0.50 -0.51 4.44 4.60 1xd7A1 PRO 98 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1xd7A1 PRO 98 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1xd7A1 PRO 98 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1xd7A1 PRO 98 HG3 -0.00 0.13 0.10 -0.04 2.03 2.22 1xd7A1 PRO 98 HD2 -0.00 0.04 0.25 -0.04 3.68 3.92 1xd7A1 PRO 98 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01 1xd7A1 VAL 99 H -0.00 0.12 -0.11 -0.55 8.24 7.70 1xd7A1 VAL 99 HA -0.01 0.11 0.40 -0.75 4.13 3.88 1xd7A1 VAL 99 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 1xd7A1 VAL 99 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.94 1xd7A1 VAL 99 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 1xd7A1 GLY 100 H -0.01 0.02 -0.31 -0.55 8.43 7.58 1xd7A1 GLY 100 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 1xd7A1 GLY 100 HA3 -0.01 0.04 0.20 -0.51 4.01 3.73 1xd7A1 LYS 101 H -0.01 0.43 -0.33 -0.55 8.42 7.96 1xd7A1 LYS 101 HA -0.01 0.07 0.34 -0.75 4.32 3.96 1xd7A1 LYS 101 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1xd7A1 LYS 101 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.66 1xd7A1 LYS 101 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1xd7A1 LYS 101 HG3 -0.01 0.15 -0.10 -0.04 1.46 1.47 1xd7A1 LYS 101 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1xd7A1 LYS 101 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1xd7A1 LYS 101 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 1xd7A1 LYS 101 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 1xd7A1 LYS 102 H -0.01 0.50 -0.22 -0.55 8.42 8.13 1xd7A1 LYS 102 HA -0.02 0.00 0.37 -0.75 4.32 3.92 1xd7A1 LYS 102 HB2 -0.01 0.16 0.26 -0.04 1.87 2.24 1xd7A1 LYS 102 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.70 1xd7A1 LYS 102 HG2 -0.01 0.15 0.08 -0.04 1.46 1.63 1xd7A1 LYS 102 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.37 1xd7A1 LYS 102 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1xd7A1 LYS 102 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1xd7A1 LYS 102 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1xd7A1 LYS 102 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xd7A1 ILE 103 H -0.02 0.53 -0.01 -0.55 8.25 8.20 1xd7A1 ILE 103 HA -0.04 -0.05 0.37 -0.75 4.18 3.71 1xd7A1 ILE 103 HB -0.02 0.18 0.15 -0.04 1.89 2.15 1xd7A1 ILE 103 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.44 1xd7A1 ILE 103 HG13 -0.02 0.09 0.10 -0.04 1.21 1.35 1xd7A1 ILE 103 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1xd7A1 ILE 103 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 1xd7A1 GLN 104 H -0.03 0.58 -0.34 -0.55 8.47 8.13 1xd7A1 GLN 104 HA -0.07 -0.07 0.36 -0.75 4.36 3.83 1xd7A1 GLN 104 HB2 -0.03 0.00 0.13 -0.04 2.15 2.21 1xd7A1 GLN 104 HB3 -0.03 0.32 0.28 -0.04 2.02 2.55 1xd7A1 GLN 104 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 1xd7A1 GLN 104 HG3 -0.04 -0.05 -0.19 -0.04 2.39 2.07 1xd7A1 GLN 104 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1xd7A1 GLN 104 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1xd7A1 ASN 105 H -0.04 0.64 -0.00 -0.55 8.53 8.58 1xd7A1 ASN 105 HA -0.06 -0.05 0.39 -0.75 4.76 4.30 1xd7A1 ASN 105 HB2 -0.03 0.21 0.21 -0.04 2.88 3.22 1xd7A1 ASN 105 HB3 -0.03 -0.09 0.02 -0.04 2.79 2.65 1xd7A1 ASN 105 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1xd7A1 ASN 105 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.68 1xd7A1 ALA 106 H -0.06 0.40 -0.15 -0.55 8.40 8.04 1xd7A1 ALA 106 HA -0.06 -0.03 0.42 -0.75 4.34 3.92 1xd7A1 ALA 106 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 1xd7A1 LEU 107 H -0.15 0.72 0.06 -0.55 8.37 8.46 1xd7A1 LEU 107 HA -0.36 -0.10 0.37 -0.75 4.35 3.51 1xd7A1 LEU 107 HB2 -0.24 0.22 0.25 -0.04 1.64 1.82 1xd7A1 LEU 107 HB3 -0.69 -0.06 0.01 -0.04 1.64 0.86 1xd7A1 LEU 107 HG -0.12 -0.02 0.01 -0.04 1.64 1.47 1xd7A1 LEU 107 HD13 -0.17 -0.03 0.03 -0.04 0.93 0.73 1xd7A1 LEU 107 HD23 -0.09 0.02 0.02 -0.04 0.89 0.79 1xd7A1 ASP 108 H -0.22 0.93 0.01 -0.55 8.40 8.57 1xd7A1 ASP 108 HA -0.20 -0.05 0.34 -0.75 4.63 3.97 1xd7A1 ASP 108 HB2 -0.08 0.13 0.20 -0.04 2.71 2.91 1xd7A1 ASP 108 HB3 -0.05 -0.05 -0.03 -0.04 2.70 2.53 1xd7A1 GLU 109 H -0.10 0.60 -0.11 -0.55 8.60 8.44 1xd7A1 GLU 109 HA -0.01 0.03 0.51 -0.75 4.29 4.06 1xd7A1 GLU 109 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 1xd7A1 GLU 109 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.04 1xd7A1 GLU 109 HG2 -0.03 -0.11 0.08 -0.04 2.34 2.24 1xd7A1 GLU 109 HG3 -0.07 0.47 0.36 -0.04 2.34 3.05 1xd7A1 THR 110 H -0.11 0.58 0.04 -0.55 8.28 8.24 1xd7A1 THR 110 HA 0.02 -0.01 0.45 -0.75 4.39 4.10 1xd7A1 THR 110 HB -0.05 0.08 0.19 -0.04 4.32 4.51 1xd7A1 THR 110 HG23 0.08 -0.03 0.00 -0.04 1.22 1.24 1xd7A1 PHE 111 H -0.05 0.68 -0.03 -0.55 8.34 8.40 1xd7A1 PHE 111 HA 0.00 -0.06 0.38 -0.75 4.62 4.19 1xd7A1 PHE 111 HB2 0.01 0.25 0.06 -0.04 3.15 3.42 1xd7A1 PHE 111 HB3 0.01 -0.06 0.08 -0.04 3.06 3.05 1xd7A1 PHE 111 HD2 0.00 -0.06 -0.03 -0.04 7.28 7.16 1xd7A1 PHE 111 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1xd7A1 PHE 111 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1xd7A1 GLU 112 H 0.10 0.44 -0.89 -0.55 8.60 7.69 1xd7A1 GLU 112 HA 0.07 0.05 0.71 -0.75 4.29 4.37 1xd7A1 GLU 112 HB2 0.05 0.11 0.17 -0.04 2.09 2.37 1xd7A1 GLU 112 HB3 0.03 0.11 0.13 -0.04 1.99 2.23 1xd7A1 GLU 112 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1xd7A1 GLU 112 HG3 0.04 -0.04 0.10 -0.04 2.34 2.41 1xd7A1 SER 113 H 0.06 0.54 0.15 -0.55 8.46 8.66 1xd7A1 SER 113 HA 0.03 0.05 0.56 -0.75 4.49 4.37 1xd7A1 SER 113 HB2 0.03 0.01 0.17 -0.04 3.95 4.11 1xd7A1 SER 113 HB3 0.05 0.13 0.32 -0.04 3.93 4.39 1xd7A1 VAL 114 H 0.08 0.57 0.08 -0.55 8.24 8.42 1xd7A1 VAL 114 HA 0.02 0.03 0.41 -0.75 4.13 3.83 1xd7A1 VAL 114 HB 0.06 0.05 0.09 -0.04 2.12 2.28 1xd7A1 VAL 114 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 1xd7A1 VAL 114 HG23 0.05 0.01 0.02 -0.04 0.95 0.98 1xd7A1 GLN 115 H 0.05 0.32 -0.49 -0.55 8.47 7.80 1xd7A1 GLN 115 HA -0.01 -0.02 0.40 -0.75 4.36 3.98 1xd7A1 GLN 115 HB2 0.05 0.25 0.26 -0.04 2.15 2.67 1xd7A1 GLN 115 HB3 0.04 0.05 0.23 -0.04 2.02 2.30 1xd7A1 GLN 115 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 1xd7A1 GLN 115 HG3 0.03 -0.03 -0.25 -0.04 2.39 2.10 1xd7A1 GLN 115 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.00 1xd7A1 GLN 115 HE22 0.06 -0.00 -0.05 -0.04 7.69 7.66 1xd7A1 ARG 116 H 0.02 0.60 -0.22 -0.55 8.46 8.31 1xd7A1 ARG 116 HA 0.00 -0.01 0.34 -0.75 4.34 3.91 1xd7A1 ARG 116 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 1xd7A1 ARG 116 HB3 0.01 -0.06 0.02 -0.04 1.80 1.72 1xd7A1 ARG 116 HG2 0.02 0.29 0.18 -0.04 1.67 2.12 1xd7A1 ARG 116 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 1xd7A1 ARG 116 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1xd7A1 ARG 116 HD3 0.01 -0.03 0.02 -0.04 3.22 3.19 1xd7A1 ALA 117 H 0.00 0.49 -0.33 -0.55 8.40 8.02 1xd7A1 ALA 117 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1xd7A1 ALA 117 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 1xd7A1 MET 118 H -0.03 0.74 0.06 -0.55 8.47 8.69 1xd7A1 MET 118 HA -0.07 -0.06 0.40 -0.75 4.52 4.04 1xd7A1 MET 118 HB2 -0.06 0.07 0.18 -0.04 2.15 2.29 1xd7A1 MET 118 HB3 -0.09 0.11 0.22 -0.04 2.03 2.23 1xd7A1 MET 118 HG2 -0.13 -0.07 0.04 -0.04 2.63 2.43 1xd7A1 MET 118 HG3 -0.09 -0.01 0.04 -0.04 2.56 2.45 1xd7A1 MET 118 HE3 -0.05 0.00 0.01 -0.04 2.10 2.03 1xd7A1 GLU 119 H -0.06 0.78 -0.11 -0.55 8.60 8.66 1xd7A1 GLU 119 HA -0.12 -0.12 0.28 -0.75 4.29 3.58 1xd7A1 GLU 119 HB2 -0.02 0.14 0.11 -0.04 2.09 2.28 1xd7A1 GLU 119 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.87 1xd7A1 GLU 119 HG2 -0.06 -0.09 0.01 -0.04 2.34 2.16 1xd7A1 GLU 119 HG3 -0.03 0.14 0.01 -0.04 2.34 2.42 1xd7A1 ASN 120 H -0.03 0.62 -0.27 -0.55 8.53 8.30 1xd7A1 ASN 120 HA -0.02 0.02 0.63 -0.75 4.76 4.64 1xd7A1 ASN 120 HB2 -0.02 0.11 0.22 -0.04 2.88 3.15 1xd7A1 ASN 120 HB3 -0.01 -0.09 0.04 -0.04 2.79 2.69 1xd7A1 ASN 120 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 1xd7A1 ASN 120 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.58 1xd7A1 GLU 121 H -0.04 0.59 0.07 -0.55 8.60 8.68 1xd7A1 GLU 121 HA -0.02 0.07 0.58 -0.75 4.29 4.16 1xd7A1 GLU 121 HB2 -0.05 0.18 0.26 -0.04 2.09 2.45 1xd7A1 GLU 121 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 1xd7A1 GLU 121 HG2 -0.03 0.04 0.04 -0.04 2.34 2.36 1xd7A1 GLU 121 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1xd7A1 LEU 122 H -0.07 0.48 0.03 -0.55 8.37 8.27 1xd7A1 LEU 122 HA -0.04 -0.01 0.30 -0.75 4.35 3.84 1xd7A1 LEU 122 HB2 -0.09 0.20 0.02 -0.04 1.64 1.73 1xd7A1 LEU 122 HB3 -0.05 -0.16 -0.10 -0.04 1.64 1.29 1xd7A1 LEU 122 HG -0.14 0.14 0.02 -0.04 1.64 1.62 1xd7A1 LEU 122 HD13 -0.41 -0.00 -0.10 -0.04 0.93 0.38 1xd7A1 LEU 122 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1xd7A1 ALA 123 H -0.03 0.28 -0.95 -0.55 8.40 7.16 1xd7A1 ALA 123 HA -0.00 -0.09 0.79 -0.75 4.34 4.28 1xd7A1 ALA 123 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1xd7A1 SER 124 H -0.02 0.90 0.07 -0.55 8.46 8.86 1xd7A1 SER 124 HA -0.01 0.06 0.66 -0.75 4.49 4.44 1xd7A1 SER 124 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 1xd7A1 SER 124 HB3 -0.01 0.05 0.23 -0.04 3.93 4.15 1xd7A1 LYS 125 H -0.02 0.17 -0.00 -0.55 8.42 8.01 1xd7A1 LYS 125 HA -0.01 0.10 0.54 -0.75 4.32 4.20 1xd7A1 LYS 125 HB2 -0.02 -0.07 -0.02 -0.04 1.87 1.72 1xd7A1 LYS 125 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1xd7A1 LYS 125 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.43 1xd7A1 LYS 125 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1xd7A1 LYS 125 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1xd7A1 LYS 125 HD3 -0.01 0.00 -0.24 -0.04 1.68 1.39 1xd7A1 LYS 125 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xd7A1 LYS 125 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xd7A1 SER 126 H -0.01 0.12 0.20 -0.55 8.46 8.22 1xd7A1 SER 126 HA -0.00 0.28 0.83 -0.75 4.49 4.84 1xd7A1 SER 126 HB2 -0.00 0.07 0.15 -0.04 3.95 4.13 1xd7A1 SER 126 HB3 -0.00 0.16 -0.06 -0.04 3.93 3.99 1xd7A1 LEU 127 H -0.00 0.55 0.34 -0.55 8.37 8.71 1xd7A1 LEU 127 HA -0.01 0.03 0.45 -0.75 4.35 4.06 1xd7A1 LEU 127 HB2 -0.00 0.10 0.22 -0.04 1.64 1.92 1xd7A1 LEU 127 HB3 -0.00 -0.05 0.24 -0.04 1.64 1.79 1xd7A1 LEU 127 HG -0.01 0.00 0.00 -0.04 1.64 1.59 1xd7A1 LEU 127 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 1xd7A1 LEU 127 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1xd7A1 LYS 128 H -0.01 0.51 -0.05 -0.55 8.42 8.31 1xd7A1 LYS 128 HA -0.01 0.08 0.33 -0.75 4.32 3.97 1xd7A1 LYS 128 HB2 -0.00 -0.12 -0.22 -0.04 1.87 1.48 1xd7A1 LYS 128 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.67 1xd7A1 LYS 128 HG2 -0.00 0.06 -0.29 -0.04 1.46 1.19 1xd7A1 LYS 128 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.48 1xd7A1 LYS 128 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.53 1xd7A1 LYS 128 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 1xd7A1 LYS 128 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1xd7A1 LYS 128 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1xd7A1 ASP 129 H -0.01 -0.04 -0.39 -0.55 8.40 7.41 1xd7A1 ASP 129 HA -0.01 0.06 0.26 -0.75 4.63 4.19 1xd7A1 ASP 129 HB2 -0.01 -0.13 0.21 -0.04 2.71 2.74 1xd7A1 ASP 129 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 1xd7A1 VAL 130 H -0.02 0.37 -0.41 -0.55 8.24 7.63 1xd7A1 VAL 130 HA -0.02 0.09 0.68 -0.75 4.13 4.13 1xd7A1 VAL 130 HB -0.04 -0.07 0.04 -0.04 2.12 2.01 1xd7A1 VAL 130 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.89 1xd7A1 VAL 130 HG23 -0.04 0.06 0.06 -0.04 0.95 1.00 1xd7A1 MET 131 H -0.02 0.41 -0.01 -0.55 8.47 8.31 1xd7A1 MET 131 HA -0.02 -0.04 0.53 -0.75 4.52 4.24 1xd7A1 MET 131 HB2 -0.01 0.00 0.21 -0.04 2.15 2.31 1xd7A1 MET 131 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 1xd7A1 MET 131 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.55 1xd7A1 MET 131 HG3 -0.02 0.05 0.02 -0.04 2.56 2.57 1xd7A1 MET 131 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.96 1xd7A1 ASN 132 H -0.01 0.20 0.16 -0.55 8.53 8.33 1xd7A1 ASN 132 HA -0.00 0.09 0.29 -0.75 4.76 4.38 1xd7A1 ASN 132 HB2 -0.01 -0.02 -0.04 -0.04 2.88 2.78 1xd7A1 ASN 132 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.71 1xd7A1 ASN 132 HD21 -0.01 -0.04 -0.19 -0.04 7.03 6.75 1xd7A1 ASN 132 HD22 -0.00 -0.16 -0.04 -0.04 7.74 7.50