============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 17 1.000 9.609 1.136 -13.521 -99.200 -91.000 PHE 56 1.000 -2.749 -16.408 3.121 -99.200 -91.000 PHE 70 1.000 4.584 -0.019 -0.421 -99.200 -91.000 PHE 89 1.000 -3.205 -2.035 4.524 -99.200 -91.000 TYR 90 0.840 -8.827 -3.209 6.371 -99.200 -91.000 TYR 97 0.840 -19.385 2.376 1.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xc7A10 GLY 1 HA2 0.00 -0.00 0.17 -0.51 4.01 3.67 2xc7A10 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2xc7A10 ALA 2 H 0.00 0.14 0.06 -0.55 8.40 8.05 2xc7A10 ALA 2 HA 0.00 0.08 0.48 -0.75 4.34 4.15 2xc7A10 ALA 2 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 2xc7A10 MET 3 H 0.00 0.24 0.19 -0.55 8.47 8.36 2xc7A10 MET 3 HA 0.00 0.05 0.40 -0.75 4.52 4.21 2xc7A10 MET 3 HB2 0.00 0.00 0.22 -0.04 2.15 2.33 2xc7A10 MET 3 HB3 0.00 -0.00 0.10 -0.04 2.03 2.08 2xc7A10 MET 3 HG2 0.00 -0.04 -0.03 -0.04 2.63 2.52 2xc7A10 MET 3 HG3 0.00 0.26 0.14 -0.04 2.56 2.92 2xc7A10 MET 3 HE3 0.00 -0.00 0.05 -0.04 2.10 2.11 2xc7A10 ALA 4 H 0.01 0.46 0.03 -0.55 8.40 8.35 2xc7A10 ALA 4 HA 0.01 0.23 0.72 -0.75 4.34 4.55 2xc7A10 ALA 4 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 2xc7A10 GLU 5 H 0.01 0.11 0.10 -0.55 8.60 8.27 2xc7A10 GLU 5 HA 0.01 0.00 0.28 -0.75 4.29 3.83 2xc7A10 GLU 5 HB2 0.01 0.28 -0.07 -0.04 2.09 2.27 2xc7A10 GLU 5 HB3 0.00 -0.04 0.20 -0.04 1.99 2.11 2xc7A10 GLU 5 HG2 0.00 -0.06 -0.25 -0.04 2.34 1.99 2xc7A10 GLU 5 HG3 0.00 0.06 -0.09 -0.04 2.34 2.27 2xc7A10 ASP 6 H 0.01 0.03 -0.26 -0.55 8.40 7.64 2xc7A10 ASP 6 HA 0.01 0.25 0.56 -0.75 4.63 4.70 2xc7A10 ASP 6 HB2 0.02 0.03 -0.01 -0.04 2.71 2.71 2xc7A10 ASP 6 HB3 0.02 0.12 -0.10 -0.04 2.70 2.70 2xc7A10 SER 7 H 0.01 0.44 -0.24 -0.55 8.46 8.13 2xc7A10 SER 7 HA 0.01 0.07 0.50 -0.75 4.49 4.31 2xc7A10 SER 7 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 2xc7A10 SER 7 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 2xc7A10 GLN 8 H 0.01 0.19 0.21 -0.55 8.47 8.33 2xc7A10 GLN 8 HA 0.01 0.10 0.21 -0.75 4.36 3.92 2xc7A10 GLN 8 HB2 0.01 -0.02 0.14 -0.04 2.15 2.24 2xc7A10 GLN 8 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 2xc7A10 GLN 8 HG2 0.02 -0.03 0.11 -0.04 2.40 2.45 2xc7A10 GLN 8 HG3 0.01 -0.03 0.19 -0.04 2.39 2.52 2xc7A10 GLN 8 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 2xc7A10 GLN 8 HE22 0.01 0.11 0.02 -0.04 7.69 7.79 2xc7A10 GLU 9 H 0.00 0.09 -0.12 -0.55 8.60 8.03 2xc7A10 GLU 9 HA 0.00 0.10 0.42 -0.75 4.29 4.06 2xc7A10 GLU 9 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 2xc7A10 GLU 9 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 2xc7A10 GLU 9 HG2 -0.01 0.03 -0.22 -0.04 2.34 2.10 2xc7A10 GLU 9 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2xc7A10 LYS 10 H 0.00 0.06 -0.19 -0.55 8.42 7.73 2xc7A10 LYS 10 HA -0.01 0.07 0.45 -0.75 4.32 4.08 2xc7A10 LYS 10 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.89 2xc7A10 LYS 10 HB3 0.00 0.10 0.12 -0.04 1.79 1.97 2xc7A10 LYS 10 HG2 -0.00 -0.00 -0.13 -0.04 1.46 1.28 2xc7A10 LYS 10 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2xc7A10 LYS 10 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.67 2xc7A10 LYS 10 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 2xc7A10 LYS 10 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2xc7A10 LYS 10 HE3 0.00 0.07 0.03 -0.04 2.99 3.05 2xc7A10 VAL 11 H 0.01 0.61 -0.27 -0.55 8.24 8.04 2xc7A10 VAL 11 HA 0.02 0.05 0.36 -0.75 4.13 3.80 2xc7A10 VAL 11 HB 0.02 0.12 0.12 -0.04 2.12 2.33 2xc7A10 VAL 11 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 2xc7A10 VAL 11 HG23 0.02 0.06 -0.25 -0.04 0.95 0.73 2xc7A10 ALA 12 H 0.01 0.79 0.06 -0.55 8.40 8.71 2xc7A10 ALA 12 HA -0.01 0.01 0.25 -0.75 4.34 3.84 2xc7A10 ALA 12 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2xc7A10 ASP 13 H -0.00 0.50 -0.35 -0.55 8.40 8.00 2xc7A10 ASP 13 HA 0.00 0.01 0.44 -0.75 4.63 4.33 2xc7A10 ASP 13 HB2 -0.01 0.03 0.11 -0.04 2.71 2.79 2xc7A10 ASP 13 HB3 -0.01 0.13 0.12 -0.04 2.70 2.90 2xc7A10 GLU 14 H 0.01 0.48 -0.21 -0.55 8.60 8.34 2xc7A10 GLU 14 HA 0.10 0.04 0.45 -0.75 4.29 4.13 2xc7A10 GLU 14 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 2xc7A10 GLU 14 HB3 0.04 0.06 0.17 -0.04 1.99 2.21 2xc7A10 GLU 14 HG2 0.08 -0.03 -0.11 -0.04 2.34 2.24 2xc7A10 GLU 14 HG3 0.14 -0.03 0.07 -0.04 2.34 2.48 2xc7A10 ILE 15 H 0.00 0.67 -0.03 -0.55 8.25 8.34 2xc7A10 ILE 15 HA -0.04 0.04 0.35 -0.75 4.18 3.78 2xc7A10 ILE 15 HB -0.17 -0.00 -0.03 -0.04 1.89 1.65 2xc7A10 ILE 15 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 2xc7A10 ILE 15 HG12 -0.02 0.35 -0.06 -0.04 1.49 1.72 2xc7A10 ILE 15 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.01 2xc7A10 ILE 15 HG23 -0.34 -0.01 -0.02 -0.04 0.93 0.52 2xc7A10 SER 16 H -0.03 0.44 -0.22 -0.55 8.46 8.10 2xc7A10 SER 16 HA -0.07 -0.08 0.31 -0.75 4.49 3.90 2xc7A10 SER 16 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 2xc7A10 SER 16 HB3 -0.03 -0.05 0.10 -0.04 3.93 3.90 2xc7A10 PHE 17 H 0.14 0.30 -0.40 -0.55 8.34 7.82 2xc7A10 PHE 17 HA -0.02 0.05 0.50 -0.75 4.62 4.38 2xc7A10 PHE 17 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 2xc7A10 PHE 17 HB3 -0.02 0.12 0.21 -0.04 3.06 3.33 2xc7A10 PHE 17 HD2 -0.01 0.01 0.00 -0.04 7.28 7.24 2xc7A10 PHE 17 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.30 2xc7A10 PHE 17 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 2xc7A10 ARG 18 H 0.04 0.63 -0.03 -0.55 8.46 8.54 2xc7A10 ARG 18 HA -0.30 0.05 0.35 -0.75 4.34 3.69 2xc7A10 ARG 18 HB2 -0.02 0.02 0.18 -0.04 1.90 2.04 2xc7A10 ARG 18 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 2xc7A10 ARG 18 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 2xc7A10 ARG 18 HG3 0.13 0.15 0.05 -0.04 1.67 1.97 2xc7A10 ARG 18 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 2xc7A10 ARG 18 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.11 2xc7A10 LEU 19 H -0.10 0.70 -0.02 -0.55 8.37 8.40 2xc7A10 LEU 19 HA -0.06 0.13 0.44 -0.75 4.35 4.11 2xc7A10 LEU 19 HB2 -0.14 0.05 0.05 -0.04 1.64 1.56 2xc7A10 LEU 19 HB3 -0.06 -0.21 0.02 -0.04 1.64 1.34 2xc7A10 LEU 19 HG -0.16 -0.07 0.05 -0.04 1.64 1.42 2xc7A10 LEU 19 HD13 0.07 0.07 -0.11 -0.04 0.93 0.92 2xc7A10 LEU 19 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.69 2xc7A10 GLN 20 H -0.15 0.25 -0.86 -0.55 8.47 7.16 2xc7A10 GLN 20 HA -0.09 0.12 0.30 -0.75 4.36 3.94 2xc7A10 GLN 20 HB2 -0.07 0.07 0.13 -0.04 2.15 2.23 2xc7A10 GLN 20 HB3 -0.06 -0.08 0.21 -0.04 2.02 2.05 2xc7A10 GLN 20 HG2 -0.19 0.02 0.06 -0.04 2.40 2.26 2xc7A10 GLN 20 HG3 -0.19 0.13 -0.21 -0.04 2.39 2.07 2xc7A10 GLN 20 HE21 -0.08 -0.05 0.01 -0.04 6.97 6.81 2xc7A10 GLN 20 HE22 -0.16 0.08 -0.00 -0.04 7.69 7.57 2xc7A10 GLU 21 H -0.06 0.26 -0.23 -0.55 8.60 8.03 2xc7A10 GLU 21 HA -0.03 0.04 0.16 -0.75 4.29 3.70 2xc7A10 GLU 21 HB2 -0.09 -0.01 -0.04 -0.04 2.09 1.92 2xc7A10 GLU 21 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.85 2xc7A10 GLU 21 HG2 -0.03 -0.12 -0.56 -0.04 2.34 1.58 2xc7A10 GLU 21 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.20 2xc7A10 PRO 22 HA -0.01 0.16 0.50 -0.51 4.44 4.58 2xc7A10 PRO 22 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2xc7A10 PRO 22 HB3 -0.00 0.10 0.15 -0.04 2.02 2.22 2xc7A10 PRO 22 HG2 0.00 -0.20 0.16 -0.04 2.03 1.96 2xc7A10 PRO 22 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 2xc7A10 PRO 22 HD2 -0.01 -0.02 0.20 -0.04 3.68 3.81 2xc7A10 PRO 22 HD3 -0.01 0.31 0.22 -0.04 3.65 4.12 2xc7A10 LYS 23 H -0.00 0.16 -0.04 -0.55 8.42 7.98 2xc7A10 LYS 23 HA 0.00 0.18 0.59 -0.75 4.32 4.33 2xc7A10 LYS 23 HB2 0.02 -0.06 0.18 -0.04 1.87 1.97 2xc7A10 LYS 23 HB3 0.01 0.09 0.09 -0.04 1.79 1.94 2xc7A10 LYS 23 HG2 0.02 0.08 0.06 -0.04 1.46 1.58 2xc7A10 LYS 23 HG3 0.01 -0.05 0.09 -0.04 1.46 1.48 2xc7A10 LYS 23 HD2 0.03 -0.19 0.13 -0.04 1.69 1.62 2xc7A10 LYS 23 HD3 0.05 0.10 0.06 -0.04 1.68 1.85 2xc7A10 LYS 23 HE2 0.08 0.06 -0.02 -0.04 2.99 3.07 2xc7A10 LYS 23 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 2xc7A10 LYS 24 H -0.00 0.66 -0.03 -0.55 8.42 8.49 2xc7A10 LYS 24 HA -0.03 0.01 0.13 -0.75 4.32 3.68 2xc7A10 LYS 24 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 2xc7A10 LYS 24 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.79 2xc7A10 LYS 24 HG2 -0.01 0.20 -0.04 -0.04 1.46 1.57 2xc7A10 LYS 24 HG3 -0.00 0.21 0.06 -0.04 1.46 1.69 2xc7A10 LYS 24 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 2xc7A10 LYS 24 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 2xc7A10 LYS 24 HE2 0.01 0.11 -0.07 -0.04 2.99 3.00 2xc7A10 LYS 24 HE3 0.01 0.03 0.04 -0.04 2.99 3.02 2xc7A10 ASP 25 H 0.00 0.11 -0.39 -0.55 8.40 7.57 2xc7A10 ASP 25 HA 0.00 0.10 0.46 -0.75 4.63 4.44 2xc7A10 ASP 25 HB2 0.01 -0.02 0.01 -0.04 2.71 2.68 2xc7A10 ASP 25 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 2xc7A10 LEU 26 H 0.01 0.39 -0.18 -0.55 8.37 8.04 2xc7A10 LEU 26 HA 0.05 0.13 0.40 -0.75 4.35 4.17 2xc7A10 LEU 26 HB2 0.04 -0.02 0.12 -0.04 1.64 1.75 2xc7A10 LEU 26 HB3 0.05 0.04 0.07 -0.04 1.64 1.76 2xc7A10 LEU 26 HG 0.13 0.07 0.03 -0.04 1.64 1.83 2xc7A10 LEU 26 HD13 0.20 -0.05 -0.18 -0.04 0.93 0.86 2xc7A10 LEU 26 HD23 0.09 0.01 0.04 -0.04 0.89 0.99 2xc7A10 ILE 27 H -0.02 0.27 -0.15 -0.55 8.25 7.80 2xc7A10 ILE 27 HA -0.13 0.06 0.29 -0.75 4.18 3.65 2xc7A10 ILE 27 HB -0.14 -0.01 -0.02 -0.04 1.89 1.68 2xc7A10 ILE 27 HD13 -1.00 0.00 -0.06 -0.04 0.88 -0.22 2xc7A10 ILE 27 HG12 -0.32 0.02 -0.31 -0.04 1.49 0.84 2xc7A10 ILE 27 HG13 -0.37 -0.02 -0.07 -0.04 1.21 0.71 2xc7A10 ILE 27 HG23 -0.08 0.08 -0.07 -0.04 0.93 0.82 2xc7A10 ALA 28 H -0.02 0.41 -0.40 -0.55 8.40 7.84 2xc7A10 ALA 28 HA -0.01 0.02 0.61 -0.75 4.34 4.21 2xc7A10 ALA 28 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2xc7A10 ARG 29 H 0.02 0.33 -0.23 -0.55 8.46 8.04 2xc7A10 ARG 29 HA 0.03 0.01 0.44 -0.75 4.34 4.07 2xc7A10 ARG 29 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 2xc7A10 ARG 29 HB3 0.06 0.12 0.19 -0.04 1.80 2.13 2xc7A10 ARG 29 HG2 0.06 -0.10 -0.17 -0.04 1.67 1.42 2xc7A10 ARG 29 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 2xc7A10 ARG 29 HD2 0.09 -0.03 -0.01 -0.04 3.22 3.23 2xc7A10 ARG 29 HD3 0.05 0.02 0.05 -0.04 3.22 3.31 2xc7A10 VAL 30 H 0.08 0.56 -0.19 -0.55 8.24 8.14 2xc7A10 VAL 30 HA 0.12 0.03 0.37 -0.75 4.13 3.89 2xc7A10 VAL 30 HB 0.20 0.09 0.04 -0.04 2.12 2.41 2xc7A10 VAL 30 HG13 0.25 -0.00 -0.09 -0.04 0.97 1.09 2xc7A10 VAL 30 HG23 0.30 0.08 -0.02 -0.04 0.95 1.27 2xc7A10 VAL 31 H 0.06 0.28 -0.39 -0.55 8.24 7.65 2xc7A10 VAL 31 HA 0.06 0.05 0.27 -0.75 4.13 3.76 2xc7A10 VAL 31 HB 0.03 0.40 0.17 -0.04 2.12 2.68 2xc7A10 VAL 31 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 2xc7A10 VAL 31 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 2xc7A10 ARG 32 H 0.04 0.43 -0.22 -0.55 8.46 8.16 2xc7A10 ARG 32 HA 0.02 -0.07 0.31 -0.75 4.34 3.85 2xc7A10 ARG 32 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 2xc7A10 ARG 32 HB3 0.03 0.17 0.20 -0.04 1.80 2.16 2xc7A10 ARG 32 HG2 0.02 0.05 -0.22 -0.04 1.67 1.48 2xc7A10 ARG 32 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 2xc7A10 ARG 32 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.14 2xc7A10 ARG 32 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 2xc7A10 ILE 33 H 0.05 0.55 -0.21 -0.55 8.25 8.10 2xc7A10 ILE 33 HA 0.03 0.04 0.39 -0.75 4.18 3.89 2xc7A10 ILE 33 HB 0.06 0.01 0.14 -0.04 1.89 2.07 2xc7A10 ILE 33 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2xc7A10 ILE 33 HG12 0.05 0.23 0.03 -0.04 1.49 1.76 2xc7A10 ILE 33 HG13 0.06 -0.05 -0.06 -0.04 1.21 1.12 2xc7A10 ILE 33 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 2xc7A10 ILE 34 H 0.05 0.59 0.04 -0.55 8.25 8.38 2xc7A10 ILE 34 HA 0.02 0.13 0.55 -0.75 4.18 4.12 2xc7A10 ILE 34 HB 0.02 -0.08 0.07 -0.04 1.89 1.85 2xc7A10 ILE 34 HD13 0.03 -0.03 -0.23 -0.04 0.88 0.60 2xc7A10 ILE 34 HG12 0.06 0.44 0.03 -0.04 1.49 1.97 2xc7A10 ILE 34 HG13 0.04 0.02 -0.31 -0.04 1.21 0.92 2xc7A10 ILE 34 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2xc7A10 GLY 35 H 0.03 0.35 -0.30 -0.55 8.43 7.97 2xc7A10 GLY 35 HA2 0.02 0.10 0.80 -0.51 4.01 4.42 2xc7A10 GLY 35 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 2xc7A10 ASN 36 H 0.02 0.17 0.18 -0.55 8.53 8.35 2xc7A10 ASN 36 HA 0.03 0.09 0.40 -0.75 4.76 4.52 2xc7A10 ASN 36 HB2 0.02 0.23 0.07 -0.04 2.88 3.16 2xc7A10 ASN 36 HB3 0.02 -0.08 0.17 -0.04 2.79 2.86 2xc7A10 ASN 36 HD21 0.01 0.60 0.10 -0.04 7.03 7.69 2xc7A10 ASN 36 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 2xc7A10 LYS 37 H 0.02 0.11 -0.05 -0.55 8.42 7.94 2xc7A10 LYS 37 HA 0.02 0.09 0.35 -0.75 4.32 4.02 2xc7A10 LYS 37 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 2xc7A10 LYS 37 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2xc7A10 LYS 37 HG2 0.01 0.03 -0.21 -0.04 1.46 1.25 2xc7A10 LYS 37 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 2xc7A10 LYS 37 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 2xc7A10 LYS 37 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2xc7A10 LYS 37 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2xc7A10 LYS 37 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 2xc7A10 LYS 38 H 0.02 0.18 -0.20 -0.55 8.42 7.86 2xc7A10 LYS 38 HA 0.01 0.03 0.33 -0.75 4.32 3.94 2xc7A10 LYS 38 HB2 0.02 0.26 -0.04 -0.04 1.87 2.06 2xc7A10 LYS 38 HB3 0.01 0.01 -0.13 -0.04 1.79 1.64 2xc7A10 LYS 38 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 2xc7A10 LYS 38 HG3 0.00 0.08 0.00 -0.04 1.46 1.51 2xc7A10 LYS 38 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 2xc7A10 LYS 38 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2xc7A10 LYS 38 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 2xc7A10 LYS 38 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2xc7A10 ALA 39 H 0.04 0.29 -0.65 -0.55 8.40 7.53 2xc7A10 ALA 39 HA 0.13 0.06 0.43 -0.75 4.34 4.22 2xc7A10 ALA 39 HB3 0.08 0.06 0.04 -0.04 1.41 1.55 2xc7A10 ILE 40 H 0.05 0.47 -0.05 -0.55 8.25 8.17 2xc7A10 ILE 40 HA 0.06 0.03 0.42 -0.75 4.18 3.93 2xc7A10 ILE 40 HB 0.03 0.08 0.15 -0.04 1.89 2.11 2xc7A10 ILE 40 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 2xc7A10 ILE 40 HG12 0.03 0.23 0.12 -0.04 1.49 1.83 2xc7A10 ILE 40 HG13 0.03 -0.06 -0.00 -0.04 1.21 1.13 2xc7A10 ILE 40 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 2xc7A10 GLU 41 H 0.03 0.70 -0.09 -0.55 8.60 8.69 2xc7A10 GLU 41 HA 0.01 0.03 0.43 -0.75 4.29 4.00 2xc7A10 GLU 41 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 2xc7A10 GLU 41 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 2xc7A10 GLU 41 HG2 0.01 0.21 -0.07 -0.04 2.34 2.45 2xc7A10 GLU 41 HG3 0.00 -0.04 -0.10 -0.04 2.34 2.16 2xc7A10 LEU 42 H 0.03 0.39 -0.53 -0.55 8.37 7.72 2xc7A10 LEU 42 HA -0.07 0.00 0.37 -0.75 4.35 3.90 2xc7A10 LEU 42 HB2 0.12 0.27 0.21 -0.04 1.64 2.20 2xc7A10 LEU 42 HB3 -0.29 -0.06 0.00 -0.04 1.64 1.25 2xc7A10 LEU 42 HG -0.05 0.36 0.08 -0.04 1.64 2.00 2xc7A10 LEU 42 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.52 2xc7A10 LEU 42 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.58 2xc7A10 LEU 43 H 0.11 0.39 -0.13 -0.55 8.37 8.20 2xc7A10 LEU 43 HA 0.12 0.03 0.47 -0.75 4.35 4.22 2xc7A10 LEU 43 HB2 0.06 0.01 -0.00 -0.04 1.64 1.67 2xc7A10 LEU 43 HB3 0.11 -0.03 0.08 -0.04 1.64 1.76 2xc7A10 LEU 43 HG 0.06 0.37 0.19 -0.04 1.64 2.22 2xc7A10 LEU 43 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 2xc7A10 LEU 43 HD23 0.11 0.01 0.00 -0.04 0.89 0.97 2xc7A10 MET 44 H 0.03 0.38 -0.34 -0.55 8.47 8.00 2xc7A10 MET 44 HA 0.02 0.08 0.73 -0.75 4.52 4.59 2xc7A10 MET 44 HB2 0.01 0.17 0.17 -0.04 2.15 2.45 2xc7A10 MET 44 HB3 0.01 -0.04 0.04 -0.04 2.03 1.99 2xc7A10 MET 44 HG2 0.01 -0.02 0.02 -0.04 2.63 2.61 2xc7A10 MET 44 HG3 0.02 0.08 0.02 -0.04 2.56 2.64 2xc7A10 MET 44 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2xc7A10 GLU 45 H -0.01 0.53 -0.04 -0.55 8.60 8.54 2xc7A10 GLU 45 HA -0.02 0.01 0.45 -0.75 4.29 3.98 2xc7A10 GLU 45 HB2 -0.07 0.06 0.22 -0.04 2.09 2.26 2xc7A10 GLU 45 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 2xc7A10 GLU 45 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 2xc7A10 GLU 45 HG3 -0.02 0.14 0.00 -0.04 2.34 2.42 2xc7A10 THR 46 H -0.00 0.47 -0.32 -0.55 8.28 7.88 2xc7A10 THR 46 HA -0.03 0.04 0.39 -0.75 4.39 4.04 2xc7A10 THR 46 HB 0.03 -0.05 -0.03 -0.04 4.32 4.22 2xc7A10 THR 46 HG23 0.08 0.04 0.01 -0.04 1.22 1.31 2xc7A10 ALA 47 H 0.00 0.37 -0.37 -0.55 8.40 7.85 2xc7A10 ALA 47 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2xc7A10 ALA 47 HB3 0.00 0.06 0.09 -0.04 1.41 1.53 2xc7A10 GLU 48 H -0.01 0.28 -0.42 -0.55 8.60 7.90 2xc7A10 GLU 48 HA -0.01 0.05 0.51 -0.75 4.29 4.09 2xc7A10 GLU 48 HB2 -0.03 0.20 0.13 -0.04 2.09 2.35 2xc7A10 GLU 48 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2xc7A10 GLU 48 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2xc7A10 GLU 48 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 2xc7A10 VAL 49 H -0.02 0.39 -0.24 -0.55 8.24 7.81 2xc7A10 VAL 49 HA -0.02 0.07 0.64 -0.75 4.13 4.07 2xc7A10 VAL 49 HB -0.02 0.20 0.19 -0.04 2.12 2.46 2xc7A10 VAL 49 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2xc7A10 VAL 49 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 2xc7A10 GLU 50 H -0.01 0.55 -0.06 -0.55 8.60 8.53 2xc7A10 GLU 50 HA 0.00 -0.00 0.34 -0.75 4.29 3.87 2xc7A10 GLU 50 HB2 -0.00 0.19 0.16 -0.04 2.09 2.40 2xc7A10 GLU 50 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2xc7A10 GLU 50 HG2 -0.00 0.35 0.03 -0.04 2.34 2.68 2xc7A10 GLU 50 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 2xc7A10 GLN 51 H -0.00 0.44 -0.30 -0.55 8.47 8.06 2xc7A10 GLN 51 HA -0.00 0.07 0.44 -0.75 4.36 4.11 2xc7A10 GLN 51 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.13 2xc7A10 GLN 51 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 2xc7A10 GLN 51 HG2 -0.01 -0.10 0.01 -0.04 2.40 2.27 2xc7A10 GLN 51 HG3 -0.01 0.09 0.18 -0.04 2.39 2.61 2xc7A10 GLN 51 HE21 -0.01 0.16 0.13 -0.04 6.97 7.21 2xc7A10 GLN 51 HE22 -0.01 -0.08 -0.04 -0.04 7.69 7.52 2xc7A10 ASN 52 H -0.01 0.20 -0.52 -0.55 8.53 7.65 2xc7A10 ASN 52 HA -0.01 0.06 0.43 -0.75 4.76 4.49 2xc7A10 ASN 52 HB2 -0.01 0.16 0.16 -0.04 2.88 3.15 2xc7A10 ASN 52 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.90 2xc7A10 ASN 52 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2xc7A10 ASN 52 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.66 2xc7A10 GLY 53 H -0.00 0.35 -0.09 -0.55 8.43 8.15 2xc7A10 GLY 53 HA2 0.00 0.14 0.76 -0.51 4.01 4.40 2xc7A10 GLY 53 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 2xc7A10 GLY 54 H 0.00 0.25 0.12 -0.55 8.43 8.26 2xc7A10 GLY 54 HA2 0.02 0.16 0.83 -0.51 4.01 4.51 2xc7A10 GLY 54 HA3 0.01 0.02 0.18 -0.51 4.01 3.71 2xc7A10 LEU 55 H 0.05 0.29 0.11 -0.55 8.37 8.28 2xc7A10 LEU 55 HA 0.05 0.14 0.73 -0.75 4.35 4.52 2xc7A10 LEU 55 HB2 0.01 0.17 -0.29 -0.04 1.64 1.49 2xc7A10 LEU 55 HB3 0.02 -0.06 -0.10 -0.04 1.64 1.46 2xc7A10 LEU 55 HG 0.00 0.13 -0.28 -0.04 1.64 1.45 2xc7A10 LEU 55 HD13 -0.01 -0.04 -0.29 -0.04 0.93 0.54 2xc7A10 LEU 55 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.66 2xc7A10 PHE 56 H 0.16 0.27 0.07 -0.55 8.34 8.29 2xc7A10 PHE 56 HA 0.01 0.09 0.88 -0.75 4.62 4.85 2xc7A10 PHE 56 HB2 0.01 0.03 0.00 -0.04 3.15 3.15 2xc7A10 PHE 56 HB3 0.01 0.03 0.14 -0.04 3.06 3.20 2xc7A10 PHE 56 HD2 0.01 0.02 -0.03 -0.04 7.28 7.25 2xc7A10 PHE 56 HE2 0.01 0.04 -0.07 -0.04 7.38 7.33 2xc7A10 PHE 56 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2xc7A10 ILE 57 H -0.33 0.05 0.01 -0.55 8.25 7.43 2xc7A10 ILE 57 HA -0.02 0.19 0.26 -0.75 4.18 3.86 2xc7A10 ILE 57 HB -0.07 -0.14 0.10 -0.04 1.89 1.74 2xc7A10 ILE 57 HD13 -0.07 -0.03 -0.27 -0.04 0.88 0.47 2xc7A10 ILE 57 HG12 -0.21 0.04 0.01 -0.04 1.49 1.29 2xc7A10 ILE 57 HG13 -0.23 -0.35 -0.11 -0.04 1.21 0.47 2xc7A10 ILE 57 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 2xc7A10 MET 58 H 0.02 0.11 0.11 -0.55 8.47 8.16 2xc7A10 MET 58 HA 0.08 0.16 0.29 -0.75 4.52 4.30 2xc7A10 MET 58 HB2 0.06 0.08 0.01 -0.04 2.15 2.25 2xc7A10 MET 58 HB3 0.11 0.07 0.11 -0.04 2.03 2.28 2xc7A10 MET 58 HG2 0.06 0.03 0.08 -0.04 2.63 2.76 2xc7A10 MET 58 HG3 0.00 -0.34 0.11 -0.04 2.56 2.30 2xc7A10 MET 58 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2xc7A10 ASN 59 H -0.06 -0.09 -0.16 -0.55 8.53 7.68 2xc7A10 ASN 59 HA -0.03 0.28 0.79 -0.75 4.76 5.04 2xc7A10 ASN 59 HB2 -0.02 0.10 0.05 -0.04 2.88 2.96 2xc7A10 ASN 59 HB3 -0.05 -0.08 0.08 -0.04 2.79 2.69 2xc7A10 ASN 59 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 2xc7A10 ASN 59 HD22 -0.01 0.10 0.05 -0.04 7.74 7.85 2xc7A10 GLY 60 H -0.26 -0.13 -0.24 -0.55 8.43 7.26 2xc7A10 GLY 60 HA2 -1.51 0.30 0.15 -0.51 4.01 2.44 2xc7A10 GLY 60 HA3 -0.93 -0.22 0.23 -0.51 4.01 2.58 2xc7A10 SER 61 H -0.15 0.12 -0.75 -0.55 8.46 7.13 2xc7A10 SER 61 HA -0.01 0.17 0.42 -0.75 4.49 4.31 2xc7A10 SER 61 HB2 -0.02 0.09 0.04 -0.04 3.95 4.03 2xc7A10 SER 61 HB3 -0.03 -0.09 0.02 -0.04 3.93 3.79 2xc7A10 ARG 62 H -0.08 -0.03 -0.19 -0.55 8.46 7.61 2xc7A10 ARG 62 HA -0.03 0.24 0.54 -0.75 4.34 4.34 2xc7A10 ARG 62 HB2 -0.03 0.01 0.04 -0.04 1.90 1.87 2xc7A10 ARG 62 HB3 -0.04 -0.13 0.05 -0.04 1.80 1.64 2xc7A10 ARG 62 HG2 -0.02 0.05 0.05 -0.04 1.67 1.70 2xc7A10 ARG 62 HG3 -0.02 0.07 0.02 -0.04 1.67 1.71 2xc7A10 ARG 62 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2xc7A10 ARG 62 HD3 -0.02 -0.10 0.03 -0.04 3.22 3.09 2xc7A10 ARG 63 H -0.06 0.50 -1.03 -0.55 8.46 7.32 2xc7A10 ARG 63 HA -0.11 -0.29 0.20 -0.75 4.34 3.39 2xc7A10 ARG 63 HB2 0.05 0.09 0.08 -0.04 1.90 2.08 2xc7A10 ARG 63 HB3 -0.02 0.20 0.19 -0.04 1.80 2.13 2xc7A10 ARG 63 HG2 0.01 0.13 0.10 -0.04 1.67 1.88 2xc7A10 ARG 63 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2xc7A10 ARG 63 HD2 0.10 -0.02 0.04 -0.04 3.22 3.30 2xc7A10 ARG 63 HD3 0.16 0.04 0.09 -0.04 3.22 3.47 2xc7A10 ARG 64 H -0.03 -0.03 0.10 -0.55 8.46 7.95 2xc7A10 ARG 64 HA 0.00 -0.04 0.27 -0.75 4.34 3.82 2xc7A10 ARG 64 HB2 0.01 0.25 -0.01 -0.04 1.90 2.12 2xc7A10 ARG 64 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 2xc7A10 ARG 64 HG2 0.03 0.13 0.01 -0.04 1.67 1.80 2xc7A10 ARG 64 HG3 0.03 0.06 -0.03 -0.04 1.67 1.69 2xc7A10 ARG 64 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2xc7A10 ARG 64 HD3 0.03 -0.27 0.17 -0.04 3.22 3.11 2xc7A10 THR 65 H -0.01 -0.07 0.02 -0.55 8.28 7.67 2xc7A10 THR 65 HA -0.01 0.30 0.78 -0.75 4.39 4.71 2xc7A10 THR 65 HB -0.01 0.20 0.09 -0.04 4.32 4.55 2xc7A10 THR 65 HG23 -0.00 -0.10 0.06 -0.04 1.22 1.14 2xc7A10 PRO 66 HA -0.00 0.11 0.29 -0.51 4.44 4.32 2xc7A10 PRO 66 HB2 -0.03 0.42 0.13 -0.04 2.28 2.76 2xc7A10 PRO 66 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2xc7A10 PRO 66 HG2 -0.02 -0.10 0.16 -0.04 2.03 2.02 2xc7A10 PRO 66 HG3 -0.03 0.11 0.12 -0.04 2.03 2.19 2xc7A10 PRO 66 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 2xc7A10 PRO 66 HD3 -0.01 0.23 0.22 -0.04 3.65 4.04 2xc7A10 GLY 67 H -0.01 0.26 -0.01 -0.55 8.43 8.13 2xc7A10 GLY 67 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2xc7A10 GLY 67 HA3 0.02 0.09 0.49 -0.51 4.01 4.09 2xc7A10 GLY 68 H 0.02 0.08 -0.40 -0.55 8.43 7.58 2xc7A10 GLY 68 HA2 0.02 0.00 0.26 -0.51 4.01 3.78 2xc7A10 GLY 68 HA3 0.05 -0.00 0.34 -0.51 4.01 3.89 2xc7A10 VAL 69 H 0.03 0.62 -0.36 -0.55 8.24 7.99 2xc7A10 VAL 69 HA 0.01 0.01 0.41 -0.75 4.13 3.80 2xc7A10 VAL 69 HB 0.04 0.19 0.08 -0.04 2.12 2.38 2xc7A10 VAL 69 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 2xc7A10 VAL 69 HG23 0.01 0.07 -0.16 -0.04 0.95 0.83 2xc7A10 PHE 70 H 0.16 0.35 -0.19 -0.55 8.34 8.10 2xc7A10 PHE 70 HA -0.04 0.06 0.46 -0.75 4.62 4.35 2xc7A10 PHE 70 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 2xc7A10 PHE 70 HB3 -0.02 0.19 0.18 -0.04 3.06 3.37 2xc7A10 PHE 70 HD2 -0.03 0.03 -0.26 -0.04 7.28 6.98 2xc7A10 PHE 70 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 2xc7A10 PHE 70 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 2xc7A10 LEU 71 H 0.14 0.40 -0.20 -0.55 8.37 8.17 2xc7A10 LEU 71 HA -0.07 0.01 0.42 -0.75 4.35 3.96 2xc7A10 LEU 71 HB2 0.01 0.16 0.11 -0.04 1.64 1.88 2xc7A10 LEU 71 HB3 -0.07 -0.02 -0.00 -0.04 1.64 1.51 2xc7A10 LEU 71 HG 0.09 -0.11 -0.01 -0.04 1.64 1.57 2xc7A10 LEU 71 HD13 0.22 -0.01 -0.03 -0.04 0.93 1.07 2xc7A10 LEU 71 HD23 0.19 0.11 -0.10 -0.04 0.89 1.05 2xc7A10 ASN 72 H -0.06 0.48 -0.33 -0.55 8.53 8.07 2xc7A10 ASN 72 HA -0.11 -0.00 0.25 -0.75 4.76 4.14 2xc7A10 ASN 72 HB2 -0.03 -0.05 0.10 -0.04 2.88 2.86 2xc7A10 ASN 72 HB3 -0.06 0.19 0.03 -0.04 2.79 2.91 2xc7A10 ASN 72 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 2xc7A10 ASN 72 HD22 -0.01 0.01 0.09 -0.04 7.74 7.79 2xc7A10 LEU 73 H -0.24 0.32 -0.73 -0.55 8.37 7.17 2xc7A10 LEU 73 HA -0.18 0.03 0.34 -0.75 4.35 3.79 2xc7A10 LEU 73 HB2 -0.66 0.33 0.16 -0.04 1.64 1.43 2xc7A10 LEU 73 HB3 -0.36 -0.10 -0.00 -0.04 1.64 1.13 2xc7A10 LEU 73 HG -0.24 0.12 0.10 -0.04 1.64 1.58 2xc7A10 LEU 73 HD13 -0.51 -0.04 -0.02 -0.04 0.93 0.32 2xc7A10 LEU 73 HD23 -0.13 -0.04 -0.25 -0.04 0.89 0.43 2xc7A10 LEU 74 H -0.38 0.50 -0.15 -0.55 8.37 7.80 2xc7A10 LEU 74 HA -0.19 0.01 0.40 -0.75 4.35 3.81 2xc7A10 LEU 74 HB2 -0.72 0.17 0.09 -0.04 1.64 1.14 2xc7A10 LEU 74 HB3 -0.28 -0.04 0.06 -0.04 1.64 1.33 2xc7A10 LEU 74 HG -0.18 -0.03 0.03 -0.04 1.64 1.41 2xc7A10 LEU 74 HD13 -0.34 -0.02 0.07 -0.04 0.93 0.60 2xc7A10 LEU 74 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.88 2xc7A10 LYS 75 H -0.19 0.35 -0.67 -0.55 8.42 7.35 2xc7A10 LYS 75 HA -0.06 0.08 0.69 -0.75 4.32 4.28 2xc7A10 LYS 75 HB2 -0.09 0.15 0.15 -0.04 1.87 2.04 2xc7A10 LYS 75 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 2xc7A10 LYS 75 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2xc7A10 LYS 75 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2xc7A10 LYS 75 HD2 0.07 -0.04 -0.12 -0.04 1.69 1.56 2xc7A10 LYS 75 HD3 -0.13 0.01 -0.41 -0.04 1.68 1.11 2xc7A10 LYS 75 HE2 -0.25 0.08 -0.06 -0.04 2.99 2.72 2xc7A10 LYS 75 HE3 -0.11 -0.08 -0.19 -0.04 2.99 2.56 2xc7A10 ASN 76 H -0.11 0.25 -0.05 -0.55 8.53 8.07 2xc7A10 ASN 76 HA -0.04 0.18 0.80 -0.75 4.76 4.94 2xc7A10 ASN 76 HB2 -0.05 -0.00 -0.07 -0.04 2.88 2.72 2xc7A10 ASN 76 HB3 -0.07 -0.03 -0.01 -0.04 2.79 2.64 2xc7A10 ASN 76 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 2xc7A10 ASN 76 HD22 -0.04 -0.03 -0.13 -0.04 7.74 7.50 2xc7A10 THR 77 H -0.10 0.37 0.04 -0.55 8.28 8.04 2xc7A10 THR 77 HA -0.07 0.01 0.29 -0.75 4.39 3.86 2xc7A10 THR 77 HB -0.13 0.18 0.05 -0.04 4.32 4.38 2xc7A10 THR 77 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.01 2xc7A10 PRO 78 HA -0.02 0.17 0.28 -0.51 4.44 4.36 2xc7A10 PRO 78 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 2xc7A10 PRO 78 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2xc7A10 PRO 78 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.03 2xc7A10 PRO 78 HG3 -0.03 0.13 0.11 -0.04 2.03 2.20 2xc7A10 PRO 78 HD2 -0.03 -0.03 0.16 -0.04 3.68 3.74 2xc7A10 PRO 78 HD3 -0.05 0.13 0.22 -0.04 3.65 3.92 2xc7A10 SER 79 H -0.02 0.09 -0.11 -0.55 8.46 7.87 2xc7A10 SER 79 HA -0.01 0.23 0.64 -0.75 4.49 4.59 2xc7A10 SER 79 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2xc7A10 SER 79 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.02 2xc7A10 ILE 80 H -0.02 0.31 -0.37 -0.55 8.25 7.62 2xc7A10 ILE 80 HA -0.00 0.15 0.97 -0.75 4.18 4.54 2xc7A10 ILE 80 HB -0.02 0.10 -0.05 -0.04 1.89 1.88 2xc7A10 ILE 80 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.72 2xc7A10 ILE 80 HG12 -0.01 0.07 -0.18 -0.04 1.49 1.33 2xc7A10 ILE 80 HG13 -0.03 -0.15 -0.28 -0.04 1.21 0.72 2xc7A10 ILE 80 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 2xc7A10 SER 81 H 0.00 0.12 0.11 -0.55 8.46 8.15 2xc7A10 SER 81 HA -0.00 0.18 0.51 -0.75 4.49 4.42 2xc7A10 SER 81 HB2 0.01 -0.06 0.12 -0.04 3.95 3.97 2xc7A10 SER 81 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 2xc7A10 GLU 82 H -0.00 0.19 0.18 -0.55 8.60 8.42 2xc7A10 GLU 82 HA 0.01 0.21 0.22 -0.75 4.29 3.97 2xc7A10 GLU 82 HB2 -0.00 0.11 0.15 -0.04 2.09 2.31 2xc7A10 GLU 82 HB3 -0.00 -0.08 0.15 -0.04 1.99 2.01 2xc7A10 GLU 82 HG2 -0.01 -0.04 -0.23 -0.04 2.34 2.02 2xc7A10 GLU 82 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 2xc7A10 GLU 83 H 0.01 0.08 -0.11 -0.55 8.60 8.04 2xc7A10 GLU 83 HA 0.01 0.13 0.49 -0.75 4.29 4.16 2xc7A10 GLU 83 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2xc7A10 GLU 83 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2xc7A10 GLU 83 HG2 0.01 0.00 -0.18 -0.04 2.34 2.14 2xc7A10 GLU 83 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2xc7A10 GLN 84 H 0.02 0.10 -0.20 -0.55 8.47 7.84 2xc7A10 GLN 84 HA 0.03 0.05 0.34 -0.75 4.36 4.03 2xc7A10 GLN 84 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 2xc7A10 GLN 84 HB3 0.02 0.14 0.05 -0.04 2.02 2.20 2xc7A10 GLN 84 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 2xc7A10 GLN 84 HG3 0.04 0.00 -0.11 -0.04 2.39 2.28 2xc7A10 GLN 84 HE21 0.04 -0.04 0.13 -0.04 6.97 7.06 2xc7A10 GLN 84 HE22 0.03 0.02 0.02 -0.04 7.69 7.71 2xc7A10 ILE 85 H 0.04 0.35 -0.49 -0.55 8.25 7.61 2xc7A10 ILE 85 HA 0.11 0.00 0.43 -0.75 4.18 3.97 2xc7A10 ILE 85 HB 0.07 0.26 0.11 -0.04 1.89 2.28 2xc7A10 ILE 85 HD13 -0.02 0.14 -0.12 -0.04 0.88 0.84 2xc7A10 ILE 85 HG12 -0.00 -0.10 -0.03 -0.04 1.49 1.31 2xc7A10 ILE 85 HG13 0.02 0.02 -0.22 -0.04 1.21 0.99 2xc7A10 ILE 85 HG23 0.14 0.02 -0.14 -0.04 0.93 0.91 2xc7A10 LYS 86 H 0.07 0.38 -0.13 -0.55 8.42 8.20 2xc7A10 LYS 86 HA 0.02 -0.00 0.29 -0.75 4.32 3.87 2xc7A10 LYS 86 HB2 -0.02 0.05 0.17 -0.04 1.87 2.04 2xc7A10 LYS 86 HB3 0.02 0.09 0.10 -0.04 1.79 1.95 2xc7A10 LYS 86 HG2 0.06 -0.03 -0.06 -0.04 1.46 1.38 2xc7A10 LYS 86 HG3 -0.25 -0.01 0.02 -0.04 1.46 1.18 2xc7A10 LYS 86 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 2xc7A10 LYS 86 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2xc7A10 LYS 86 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 2xc7A10 LYS 86 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2xc7A10 ASP 87 H 0.06 0.36 -0.41 -0.55 8.40 7.87 2xc7A10 ASP 87 HA 0.03 0.05 0.22 -0.75 4.63 4.17 2xc7A10 ASP 87 HB2 0.05 0.13 0.05 -0.04 2.71 2.90 2xc7A10 ASP 87 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 2xc7A10 ILE 88 H 0.15 0.35 -0.40 -0.55 8.25 7.80 2xc7A10 ILE 88 HA 0.10 0.05 0.31 -0.75 4.18 3.89 2xc7A10 ILE 88 HB 0.31 0.00 0.22 -0.04 1.89 2.38 2xc7A10 ILE 88 HD13 0.09 -0.03 0.01 -0.04 0.88 0.91 2xc7A10 ILE 88 HG12 0.09 -0.05 0.01 -0.04 1.49 1.50 2xc7A10 ILE 88 HG13 0.12 0.30 0.17 -0.04 1.21 1.76 2xc7A10 ILE 88 HG23 0.16 -0.03 -0.16 -0.04 0.93 0.87 2xc7A10 PHE 89 H 0.54 0.33 0.06 -0.55 8.34 8.72 2xc7A10 PHE 89 HA 0.07 0.07 0.24 -0.75 4.62 4.24 2xc7A10 PHE 89 HB2 0.10 -0.06 0.03 -0.04 3.15 3.18 2xc7A10 PHE 89 HB3 0.10 -0.01 0.03 -0.04 3.06 3.15 2xc7A10 PHE 89 HD2 0.09 -0.00 -0.00 -0.04 7.28 7.32 2xc7A10 PHE 89 HE2 0.06 -0.01 -0.20 -0.04 7.38 7.19 2xc7A10 PHE 89 HZ -0.02 0.02 -0.11 -0.04 7.32 7.17 2xc7A10 TYR 90 H -0.38 0.29 -0.18 -0.55 8.29 7.47 2xc7A10 TYR 90 HA -0.59 0.06 0.28 -0.75 4.56 3.55 2xc7A10 TYR 90 HB2 -1.59 -0.08 0.03 -0.04 3.06 1.38 2xc7A10 TYR 90 HB3 -0.50 0.39 0.14 -0.04 2.98 2.96 2xc7A10 TYR 90 HD2 -0.22 0.01 -0.05 -0.04 7.15 6.84 2xc7A10 TYR 90 HE2 -0.04 -0.02 -0.00 -0.04 6.85 6.75 2xc7A10 ILE 91 H -0.12 0.10 -0.42 -0.55 8.25 7.26 2xc7A10 ILE 91 HA -0.18 0.20 0.57 -0.75 4.18 4.02 2xc7A10 ILE 91 HB -0.04 0.01 0.09 -0.04 1.89 1.91 2xc7A10 ILE 91 HD13 -0.01 0.03 0.03 -0.04 0.88 0.88 2xc7A10 ILE 91 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 2xc7A10 ILE 91 HG13 -0.01 0.07 -0.07 -0.04 1.21 1.16 2xc7A10 ILE 91 HG23 -0.08 0.09 -0.33 -0.04 0.93 0.58 2xc7A10 GLU 92 H -0.05 0.21 -0.05 -0.55 8.60 8.17 2xc7A10 GLU 92 HA -0.03 0.04 0.30 -0.75 4.29 3.84 2xc7A10 GLU 92 HB2 -0.06 0.11 -0.18 -0.04 2.09 1.92 2xc7A10 GLU 92 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 2xc7A10 GLU 92 HG2 -0.00 0.10 -0.03 -0.04 2.34 2.37 2xc7A10 GLU 92 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2xc7A10 ASN 93 H -0.04 0.17 0.28 -0.55 8.53 8.40 2xc7A10 ASN 93 HA -0.00 0.08 0.44 -0.75 4.76 4.52 2xc7A10 ASN 93 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 2xc7A10 ASN 93 HB3 0.09 -0.01 0.03 -0.04 2.79 2.86 2xc7A10 ASN 93 HD21 -0.01 0.03 0.07 -0.04 7.03 7.08 2xc7A10 ASN 93 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2xc7A10 GLN 94 H -0.07 0.46 -0.01 -0.55 8.47 8.30 2xc7A10 GLN 94 HA -0.11 0.01 0.45 -0.75 4.36 3.95 2xc7A10 GLN 94 HB2 -0.01 -0.05 0.11 -0.04 2.15 2.17 2xc7A10 GLN 94 HB3 -0.13 0.15 0.24 -0.04 2.02 2.23 2xc7A10 GLN 94 HG2 -0.06 0.01 -0.12 -0.04 2.40 2.18 2xc7A10 GLN 94 HG3 0.14 -0.06 -0.02 -0.04 2.39 2.41 2xc7A10 GLN 94 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 2xc7A10 GLN 94 HE22 -0.05 0.03 0.00 -0.04 7.69 7.63 2xc7A10 LYS 95 H -0.41 0.48 0.05 -0.55 8.42 7.99 2xc7A10 LYS 95 HA -0.14 0.11 0.41 -0.75 4.32 3.95 2xc7A10 LYS 95 HB2 -0.26 -0.13 0.13 -0.04 1.87 1.57 2xc7A10 LYS 95 HB3 -0.13 -0.00 -0.02 -0.04 1.79 1.60 2xc7A10 LYS 95 HG2 -0.09 0.02 -0.10 -0.04 1.46 1.25 2xc7A10 LYS 95 HG3 -0.15 0.17 -0.10 -0.04 1.46 1.34 2xc7A10 LYS 95 HD2 -0.10 -0.03 0.03 -0.04 1.69 1.55 2xc7A10 LYS 95 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 2xc7A10 LYS 95 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 2xc7A10 LYS 95 HE3 -0.04 0.05 0.03 -0.04 2.99 2.99 2xc7A10 GLU 96 H -0.49 0.11 -0.08 -0.55 8.60 7.61 2xc7A10 GLU 96 HA -0.13 0.11 0.43 -0.75 4.29 3.95 2xc7A10 GLU 96 HB2 -0.09 0.20 -0.24 -0.04 2.09 1.92 2xc7A10 GLU 96 HB3 -0.09 -0.02 0.08 -0.04 1.99 1.92 2xc7A10 GLU 96 HG2 -0.03 -0.17 -0.06 -0.04 2.34 2.04 2xc7A10 GLU 96 HG3 -0.04 0.07 0.05 -0.04 2.34 2.38 2xc7A10 TYR 97 H -0.09 0.23 -0.03 -0.55 8.29 7.84 2xc7A10 TYR 97 HA -0.01 0.18 0.63 -0.75 4.56 4.61 2xc7A10 TYR 97 HB2 -0.01 0.04 0.13 -0.04 3.06 3.17 2xc7A10 TYR 97 HB3 -0.01 0.02 0.21 -0.04 2.98 3.15 2xc7A10 TYR 97 HD2 -0.02 0.04 -0.01 -0.04 7.15 7.11 2xc7A10 TYR 97 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 2xc7A10 GLU 98 H 0.02 0.29 -0.81 -0.55 8.60 7.55 2xc7A10 GLU 98 HA 0.04 0.15 0.52 -0.75 4.29 4.25 2xc7A10 GLU 98 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 2xc7A10 GLU 98 HB3 0.02 0.02 0.11 -0.04 1.99 2.09 2xc7A10 GLU 98 HG2 0.00 -0.10 -0.10 -0.04 2.34 2.10 2xc7A10 GLU 98 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 2xc7A10 ASN 99 H 0.07 0.52 -0.33 -0.55 8.53 8.24 2xc7A10 ASN 99 HA 0.03 0.11 0.65 -0.75 4.76 4.80 2xc7A10 ASN 99 HB2 0.03 -0.02 0.08 -0.04 2.88 2.94 2xc7A10 ASN 99 HB3 0.06 -0.03 -0.03 -0.04 2.79 2.74 2xc7A10 ASN 99 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.85 2xc7A10 ASN 99 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 2xc7A10 LYS 100 H 0.02 0.11 0.14 -0.55 8.42 8.13 2xc7A10 LYS 100 HA 0.01 0.21 0.86 -0.75 4.32 4.65 2xc7A10 LYS 100 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.82 2xc7A10 LYS 100 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2xc7A10 LYS 100 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 2xc7A10 LYS 100 HG3 0.01 -0.10 -0.12 -0.04 1.46 1.20 2xc7A10 LYS 100 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 2xc7A10 LYS 100 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 2xc7A10 LYS 100 HE2 0.00 -0.12 -0.08 -0.04 2.99 2.75 2xc7A10 LYS 100 HE3 0.00 0.04 -0.07 -0.04 2.99 2.93 2xc7A10 LYS 101 H 0.01 0.19 0.02 -0.55 8.42 8.08 2xc7A10 LYS 101 HA 0.00 0.22 0.80 -0.75 4.32 4.59 2xc7A10 LYS 101 HB2 0.00 0.03 -0.05 -0.04 1.87 1.80 2xc7A10 LYS 101 HB3 0.00 -0.01 0.21 -0.04 1.79 1.95 2xc7A10 LYS 101 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 2xc7A10 LYS 101 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 2xc7A10 LYS 101 HD2 -0.01 0.08 -0.02 -0.04 1.69 1.71 2xc7A10 LYS 101 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 2xc7A10 LYS 101 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2xc7A10 LYS 101 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2xc7A10 ALA 102 H 0.00 0.19 -0.23 -0.55 8.40 7.81 2xc7A10 ALA 102 HA 0.00 0.25 0.86 -0.75 4.34 4.70 2xc7A10 ALA 102 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 2xc7A10 ALA 103 H 0.00 0.14 0.02 -0.55 8.40 8.01 2xc7A10 ALA 103 HA -0.00 0.21 0.78 -0.75 4.34 4.57 2xc7A10 ALA 103 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2xc7A10 ARG 104 H -0.00 0.40 -0.50 -0.55 8.46 7.81 2xc7A10 ARG 104 HA -0.00 0.17 0.37 -0.75 4.34 4.11 2xc7A10 ARG 104 HB2 0.00 0.11 -0.16 -0.04 1.90 1.81 2xc7A10 ARG 104 HB3 -0.00 -0.01 -0.07 -0.04 1.80 1.67 2xc7A10 ARG 104 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.63 2xc7A10 ARG 104 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 2xc7A10 ARG 104 HD2 0.00 0.08 0.00 -0.04 3.22 3.27 2xc7A10 ARG 104 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16