============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 17 0.900 2.455 -6.934 -1.941 -99.200 -91.000 TYR 29 0.840 -8.718 -14.142 1.611 -99.200 -91.000 TYR 30 0.840 -2.829 -8.125 0.228 -99.200 -91.000 TRP 38 1.040 -9.102 -1.876 -7.756 -99.200 -91.000 TRP6 38 1.020 -9.523 0.416 -7.179 -99.200 -91.000 TRP 44 1.040 -9.405 -5.816 4.287 -99.200 -91.000 TRP6 44 1.020 -9.995 -8.114 4.613 -99.200 -91.000 TYR 47 0.840 -10.918 3.770 1.644 -99.200 -91.000 TRP 53 1.040 5.237 4.053 -0.017 -99.200 -91.000 TRP6 53 1.020 3.764 2.475 -1.050 -99.200 -91.000 PHE 56 1.000 6.920 5.148 -4.599 -99.200 -91.000 PHE 74 1.000 -2.979 1.871 -0.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab7A17 LYS 1 HA 0.02 -0.06 0.16 -0.75 4.32 3.68 1ab7A17 LYS 1 HB2 0.05 0.13 -0.01 -0.04 1.87 2.00 1ab7A17 LYS 1 HB3 0.04 -0.13 -0.06 -0.04 1.79 1.60 1ab7A17 LYS 1 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.38 1ab7A17 LYS 1 HG3 -0.02 0.03 0.01 -0.04 1.46 1.45 1ab7A17 LYS 1 HD2 -0.02 0.06 0.03 -0.04 1.69 1.71 1ab7A17 LYS 1 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1ab7A17 LYS 1 HE2 0.01 0.28 0.08 -0.04 2.99 3.33 1ab7A17 LYS 1 HE3 0.00 -0.14 0.04 -0.04 2.99 2.85 1ab7A17 LYS 2 H 0.02 0.20 0.04 -0.55 8.42 8.13 1ab7A17 LYS 2 HA 0.03 -0.01 1.07 -0.75 4.32 4.65 1ab7A17 LYS 2 HB2 0.01 0.06 -0.02 -0.04 1.87 1.88 1ab7A17 LYS 2 HB3 0.01 -0.02 0.14 -0.04 1.79 1.87 1ab7A17 LYS 2 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.27 1ab7A17 LYS 2 HG3 -0.01 0.15 -0.14 -0.04 1.46 1.41 1ab7A17 LYS 2 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1ab7A17 LYS 2 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1ab7A17 LYS 2 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1ab7A17 LYS 2 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1ab7A17 ALA 3 H -0.01 0.22 0.13 -0.55 8.40 8.20 1ab7A17 ALA 3 HA -0.04 0.14 0.83 -0.75 4.34 4.52 1ab7A17 ALA 3 HB3 -0.07 -0.03 -0.03 -0.04 1.41 1.24 1ab7A17 VAL 4 H -0.11 0.21 0.17 -0.55 8.24 7.96 1ab7A17 VAL 4 HA -0.13 0.33 0.97 -0.75 4.13 4.54 1ab7A17 VAL 4 HB -0.08 -0.03 0.12 -0.04 2.12 2.09 1ab7A17 VAL 4 HG13 -0.07 -0.00 -0.05 -0.04 0.97 0.81 1ab7A17 VAL 4 HG23 -0.04 0.04 -0.27 -0.04 0.95 0.64 1ab7A17 ILE 5 H -0.30 0.56 0.16 -0.55 8.25 8.12 1ab7A17 ILE 5 HA -0.48 0.09 0.75 -0.75 4.18 3.79 1ab7A17 ILE 5 HB -1.49 0.01 0.16 -0.04 1.89 0.52 1ab7A17 ILE 5 HG12 -0.71 0.01 -0.32 -0.04 1.49 0.42 1ab7A17 ILE 5 HG13 -1.72 0.05 -0.11 -0.04 1.21 -0.62 1ab7A17 ILE 5 HG23 -1.33 -0.02 -0.11 -0.04 0.93 -0.58 1ab7A17 ILE 5 HD13 -1.26 0.00 -0.19 -0.04 0.88 -0.61 1ab7A17 ASN 6 H -0.20 0.24 0.11 -0.55 8.53 8.13 1ab7A17 ASN 6 HA -0.04 0.24 0.98 -0.75 4.76 5.19 1ab7A17 ASN 6 HB2 -0.05 -0.07 0.20 -0.04 2.88 2.92 1ab7A17 ASN 6 HB3 -0.03 0.05 0.07 -0.04 2.79 2.84 1ab7A17 ASN 6 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1ab7A17 ASN 6 HD22 -0.05 0.09 -0.06 -0.04 7.74 7.67 1ab7A17 GLY 7 H 0.04 0.43 0.04 -0.55 8.43 8.39 1ab7A17 GLY 7 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 1ab7A17 GLY 7 HA3 0.05 -0.08 0.34 -0.51 4.01 3.82 1ab7A17 GLU 8 H 0.00 0.01 -0.62 -0.55 8.60 7.45 1ab7A17 GLU 8 HA 0.01 0.13 0.37 -0.75 4.29 4.04 1ab7A17 GLU 8 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 1ab7A17 GLU 8 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 1ab7A17 GLU 8 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 1ab7A17 GLU 8 HG3 0.00 0.03 0.10 -0.04 2.34 2.44 1ab7A17 GLN 9 H -0.01 0.21 -0.44 -0.55 8.47 7.68 1ab7A17 GLN 9 HA -0.01 0.24 0.80 -0.75 4.36 4.64 1ab7A17 GLN 9 HB2 -0.02 -0.01 -0.07 -0.04 2.15 2.01 1ab7A17 GLN 9 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 1ab7A17 GLN 9 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.33 1ab7A17 GLN 9 HG3 -0.01 -0.05 0.11 -0.04 2.39 2.40 1ab7A17 GLN 9 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1ab7A17 GLN 9 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1ab7A17 ILE 10 H -0.01 0.08 -0.05 -0.55 8.25 7.72 1ab7A17 ILE 10 HA -0.01 -0.11 0.44 -0.75 4.18 3.75 1ab7A17 ILE 10 HB 0.01 0.04 0.17 -0.04 1.89 2.07 1ab7A17 ILE 10 HG12 -0.05 0.35 -0.15 -0.04 1.49 1.59 1ab7A17 ILE 10 HG13 -0.07 -0.06 -0.13 -0.04 1.21 0.91 1ab7A17 ILE 10 HG23 0.01 -0.05 -0.10 -0.04 0.93 0.76 1ab7A17 ILE 10 HD13 -0.05 -0.05 -0.40 -0.04 0.88 0.34 1ab7A17 ARG 11 H 0.01 0.06 0.24 -0.55 8.46 8.21 1ab7A17 ARG 11 HA 0.01 0.21 0.45 -0.75 4.34 4.26 1ab7A17 ARG 11 HB2 0.01 -0.07 0.03 -0.04 1.90 1.83 1ab7A17 ARG 11 HB3 0.01 0.10 0.07 -0.04 1.80 1.94 1ab7A17 ARG 11 HG2 0.01 0.23 0.09 -0.04 1.67 1.95 1ab7A17 ARG 11 HG3 0.01 -0.24 0.18 -0.04 1.67 1.58 1ab7A17 ARG 11 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 1ab7A17 ARG 11 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1ab7A17 SER 12 H 0.02 -0.23 -0.05 -0.55 8.46 7.66 1ab7A17 SER 12 HA 0.02 0.17 0.26 -0.75 4.49 4.18 1ab7A17 SER 12 HB2 0.01 -0.06 -0.29 -0.04 3.95 3.57 1ab7A17 SER 12 HB3 0.02 -0.01 0.19 -0.04 3.93 4.08 1ab7A17 ILE 13 H 0.03 0.18 0.02 -0.55 8.25 7.93 1ab7A17 ILE 13 HA 0.06 -0.04 0.39 -0.75 4.18 3.83 1ab7A17 ILE 13 HB 0.07 -0.02 -0.35 -0.04 1.89 1.56 1ab7A17 ILE 13 HG12 0.17 0.07 0.05 -0.04 1.49 1.74 1ab7A17 ILE 13 HG13 0.39 0.07 0.06 -0.04 1.21 1.68 1ab7A17 ILE 13 HG23 0.10 0.00 0.08 -0.04 0.93 1.07 1ab7A17 ILE 13 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.78 1ab7A17 SER 14 H 0.05 0.36 -0.76 -0.55 8.46 7.57 1ab7A17 SER 14 HA 0.07 0.19 0.39 -0.75 4.49 4.39 1ab7A17 SER 14 HB2 0.03 0.01 0.09 -0.04 3.95 4.03 1ab7A17 SER 14 HB3 0.03 0.04 -0.04 -0.04 3.93 3.92 1ab7A17 ASP 15 H 0.03 -0.11 -0.14 -0.55 8.40 7.63 1ab7A17 ASP 15 HA 0.03 0.26 0.53 -0.75 4.63 4.69 1ab7A17 ASP 15 HB2 0.01 -0.41 0.25 -0.04 2.71 2.52 1ab7A17 ASP 15 HB3 -0.01 0.04 -0.14 -0.04 2.70 2.56 1ab7A17 LEU 16 H 0.02 -0.10 -0.46 -0.55 8.37 7.29 1ab7A17 LEU 16 HA -0.09 0.09 0.39 -0.75 4.35 3.99 1ab7A17 LEU 16 HB2 -0.01 -0.11 0.09 -0.04 1.64 1.57 1ab7A17 LEU 16 HB3 -0.08 0.12 0.17 -0.04 1.64 1.81 1ab7A17 LEU 16 HG -0.15 0.06 -0.17 -0.04 1.64 1.33 1ab7A17 LEU 16 HD13 -0.31 -0.00 -0.07 -0.04 0.93 0.52 1ab7A17 LEU 16 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.02 1ab7A17 HIS 17 H 0.05 0.57 -0.03 -0.55 8.41 8.46 1ab7A17 HIS 17 HA 0.18 -0.03 0.31 -0.75 4.63 4.34 1ab7A17 HIS 17 HB2 0.03 0.18 0.09 -0.04 3.26 3.52 1ab7A17 HIS 17 HB3 0.08 0.02 0.05 -0.04 3.20 3.30 1ab7A17 HIS 17 HD2 0.14 -0.07 -0.13 -0.04 6.97 6.86 1ab7A17 HIS 17 HE1 0.04 -0.09 0.01 -0.04 7.75 7.66 1ab7A17 GLN 18 H 0.09 0.08 -1.01 -0.55 8.47 7.08 1ab7A17 GLN 18 HA 0.09 0.15 0.55 -0.75 4.36 4.40 1ab7A17 GLN 18 HB2 0.02 0.05 0.02 -0.04 2.15 2.20 1ab7A17 GLN 18 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 1ab7A17 GLN 18 HG2 0.07 -0.01 0.02 -0.04 2.40 2.44 1ab7A17 GLN 18 HG3 0.06 -0.21 0.22 -0.04 2.39 2.41 1ab7A17 GLN 18 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 1ab7A17 GLN 18 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1ab7A17 THR 19 H -0.01 0.41 -0.03 -0.55 8.28 8.11 1ab7A17 THR 19 HA -0.04 0.11 0.52 -0.75 4.39 4.22 1ab7A17 THR 19 HB -0.13 0.04 0.29 -0.04 4.32 4.48 1ab7A17 THR 19 HG23 -0.19 -0.06 0.06 -0.04 1.22 0.99 1ab7A17 LEU 20 H -0.02 0.47 -0.16 -0.55 8.37 8.11 1ab7A17 LEU 20 HA 0.00 0.07 0.56 -0.75 4.35 4.23 1ab7A17 LEU 20 HB2 0.10 0.07 -0.02 -0.04 1.64 1.74 1ab7A17 LEU 20 HB3 0.19 -0.00 0.01 -0.04 1.64 1.80 1ab7A17 LEU 20 HG -0.05 0.35 -0.00 -0.04 1.64 1.90 1ab7A17 LEU 20 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.82 1ab7A17 LEU 20 HD23 -0.24 -0.00 -0.18 -0.04 0.89 0.42 1ab7A17 LYS 21 H 0.06 0.34 -0.29 -0.55 8.42 7.97 1ab7A17 LYS 21 HA -0.18 -0.10 0.40 -0.75 4.32 3.69 1ab7A17 LYS 21 HB2 0.13 -0.03 0.16 -0.04 1.87 2.09 1ab7A17 LYS 21 HB3 0.07 0.01 0.23 -0.04 1.79 2.06 1ab7A17 LYS 21 HG2 0.02 0.00 -0.11 -0.04 1.46 1.33 1ab7A17 LYS 21 HG3 -0.05 -0.03 0.11 -0.04 1.46 1.46 1ab7A17 LYS 21 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.49 1ab7A17 LYS 21 HD3 0.20 -0.08 -0.02 -0.04 1.68 1.74 1ab7A17 LYS 21 HE2 -0.01 0.12 0.06 -0.04 2.99 3.12 1ab7A17 LYS 21 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.84 1ab7A17 LYS 22 H 0.00 0.09 -0.85 -0.55 8.42 7.11 1ab7A17 LYS 22 HA 0.01 0.12 0.61 -0.75 4.32 4.31 1ab7A17 LYS 22 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1ab7A17 LYS 22 HB3 -0.01 0.00 0.25 -0.04 1.79 1.99 1ab7A17 LYS 22 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 1ab7A17 LYS 22 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.42 1ab7A17 LYS 22 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.61 1ab7A17 LYS 22 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 1ab7A17 LYS 22 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1ab7A17 LYS 22 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 1ab7A17 GLU 23 H -0.00 0.34 -0.02 -0.55 8.60 8.37 1ab7A17 GLU 23 HA 0.01 0.12 0.57 -0.75 4.29 4.24 1ab7A17 GLU 23 HB2 0.02 -0.13 0.21 -0.04 2.09 2.15 1ab7A17 GLU 23 HB3 0.00 0.09 0.07 -0.04 1.99 2.11 1ab7A17 GLU 23 HG2 -0.05 -0.04 0.22 -0.04 2.34 2.43 1ab7A17 GLU 23 HG3 -0.03 0.15 0.28 -0.04 2.34 2.69 1ab7A17 LEU 24 H 0.06 0.27 0.12 -0.55 8.37 8.27 1ab7A17 LEU 24 HA 0.12 0.12 0.36 -0.75 4.35 4.20 1ab7A17 LEU 24 HB2 0.01 -0.01 -0.08 -0.04 1.64 1.52 1ab7A17 LEU 24 HB3 0.17 -0.03 -0.04 -0.04 1.64 1.69 1ab7A17 LEU 24 HG 0.15 -0.07 0.14 -0.04 1.64 1.82 1ab7A17 LEU 24 HD13 0.17 -0.05 -0.07 -0.04 0.93 0.94 1ab7A17 LEU 24 HD23 0.32 -0.00 -0.03 -0.04 0.89 1.14 1ab7A17 ALA 25 H 0.06 -0.03 -0.98 -0.55 8.40 6.91 1ab7A17 ALA 25 HA 0.09 0.16 0.28 -0.75 4.34 4.12 1ab7A17 ALA 25 HB3 0.10 -0.02 -0.06 -0.04 1.41 1.38 1ab7A17 LEU 26 H -0.04 0.02 0.04 -0.55 8.37 7.84 1ab7A17 LEU 26 HA -0.80 0.11 0.35 -0.75 4.35 3.25 1ab7A17 LEU 26 HB2 -0.54 0.01 0.05 -0.04 1.64 1.12 1ab7A17 LEU 26 HB3 -1.06 -0.09 0.07 -0.04 1.64 0.51 1ab7A17 LEU 26 HG -0.34 0.02 -0.11 -0.04 1.64 1.17 1ab7A17 LEU 26 HD13 -1.38 -0.04 -0.16 -0.04 0.93 -0.69 1ab7A17 LEU 26 HD23 -0.94 0.02 -0.20 -0.04 0.89 -0.26 1ab7A17 PRO 27 HA -0.02 0.21 0.44 -0.51 4.44 4.56 1ab7A17 PRO 27 HB2 -1.28 -0.21 0.13 -0.04 2.28 0.88 1ab7A17 PRO 27 HB3 -0.04 0.14 0.11 -0.04 2.02 2.19 1ab7A17 PRO 27 HG2 -0.90 -0.12 -0.07 -0.04 2.03 0.90 1ab7A17 PRO 27 HG3 -0.74 0.13 0.03 -0.04 2.03 1.41 1ab7A17 PRO 27 HD2 -0.94 -0.03 0.12 -0.04 3.68 2.78 1ab7A17 PRO 27 HD3 -3.04 0.26 0.16 -0.04 3.65 0.99 1ab7A17 GLU 28 H -0.34 0.13 0.15 -0.55 8.60 7.99 1ab7A17 GLU 28 HA -0.08 0.20 0.55 -0.75 4.29 4.21 1ab7A17 GLU 28 HB2 -0.05 0.05 0.09 -0.04 2.09 2.15 1ab7A17 GLU 28 HB3 -0.07 -0.06 0.12 -0.04 1.99 1.94 1ab7A17 GLU 28 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1ab7A17 GLU 28 HG3 -0.01 0.02 -0.17 -0.04 2.34 2.15 1ab7A17 TYR 29 H -0.63 0.05 -0.01 -0.55 8.29 7.16 1ab7A17 TYR 29 HA -0.01 0.14 0.35 -0.75 4.56 4.29 1ab7A17 TYR 29 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 1ab7A17 TYR 29 HB3 0.00 0.02 0.06 -0.04 2.98 3.01 1ab7A17 TYR 29 HD2 -0.00 -0.01 -0.36 -0.04 7.15 6.74 1ab7A17 TYR 29 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.78 1ab7A17 TYR 30 H -0.18 0.07 -1.16 -0.55 8.29 6.48 1ab7A17 TYR 30 HA -0.07 -0.07 0.23 -0.75 4.56 3.90 1ab7A17 TYR 30 HB2 -0.30 0.12 -0.05 -0.04 3.06 2.79 1ab7A17 TYR 30 HB3 -0.14 0.16 -0.03 -0.04 2.98 2.93 1ab7A17 TYR 30 HD2 -0.09 0.11 -0.04 -0.04 7.15 7.09 1ab7A17 TYR 30 HE2 0.07 -0.02 -0.27 -0.04 6.85 6.59 1ab7A17 GLY 31 H 0.07 0.07 0.16 -0.55 8.43 8.18 1ab7A17 GLY 31 HA2 -0.15 0.19 0.35 -0.51 4.01 3.89 1ab7A17 GLY 31 HA3 -0.16 -0.17 0.32 -0.51 4.01 3.49 1ab7A17 GLU 32 H -2.04 -0.07 -0.81 -0.55 8.60 5.14 1ab7A17 GLU 32 HA -1.34 -0.03 0.23 -0.75 4.29 2.40 1ab7A17 GLU 32 HB2 -0.53 0.22 0.15 -0.04 2.09 1.89 1ab7A17 GLU 32 HB3 -0.65 -0.13 0.16 -0.04 1.99 1.33 1ab7A17 GLU 32 HG2 -0.61 -0.00 -0.17 -0.04 2.34 1.52 1ab7A17 GLU 32 HG3 -0.27 0.11 -0.21 -0.04 2.34 1.93 1ab7A17 ASN 33 H -0.38 -0.02 -0.13 -0.55 8.53 7.46 1ab7A17 ASN 33 HA 0.13 0.21 0.54 -0.75 4.76 4.88 1ab7A17 ASN 33 HB2 -0.00 -0.21 0.16 -0.04 2.88 2.79 1ab7A17 ASN 33 HB3 -0.13 0.28 -0.01 -0.04 2.79 2.89 1ab7A17 ASN 33 HD21 -0.09 0.09 -0.05 -0.04 7.03 6.95 1ab7A17 ASN 33 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.60 1ab7A17 LEU 34 H 0.10 0.29 0.12 -0.55 8.37 8.32 1ab7A17 LEU 34 HA 0.18 0.11 0.47 -0.75 4.35 4.36 1ab7A17 LEU 34 HB2 0.06 0.09 0.01 -0.04 1.64 1.76 1ab7A17 LEU 34 HB3 0.10 0.01 -0.06 -0.04 1.64 1.64 1ab7A17 LEU 34 HG 0.06 -0.13 0.09 -0.04 1.64 1.61 1ab7A17 LEU 34 HD13 0.01 0.04 -0.05 -0.04 0.93 0.89 1ab7A17 LEU 34 HD23 0.07 0.02 0.05 -0.04 0.89 0.98 1ab7A17 ASP 35 H 0.07 0.03 -0.26 -0.55 8.40 7.70 1ab7A17 ASP 35 HA 0.17 0.23 0.53 -0.75 4.63 4.81 1ab7A17 ASP 35 HB2 0.06 0.11 -0.07 -0.04 2.71 2.78 1ab7A17 ASP 35 HB3 0.06 0.09 0.03 -0.04 2.70 2.84 1ab7A17 ALA 36 H 0.06 0.03 -0.13 -0.55 8.40 7.82 1ab7A17 ALA 36 HA 0.10 0.24 0.44 -0.75 4.34 4.36 1ab7A17 ALA 36 HB3 0.10 0.02 0.10 -0.04 1.41 1.58 1ab7A17 LEU 37 H 0.26 0.15 -0.42 -0.55 8.37 7.81 1ab7A17 LEU 37 HA 0.08 0.10 0.41 -0.75 4.35 4.19 1ab7A17 LEU 37 HB2 0.39 0.05 0.10 -0.04 1.64 2.14 1ab7A17 LEU 37 HB3 0.21 -0.06 0.15 -0.04 1.64 1.90 1ab7A17 LEU 37 HG -0.13 -0.05 -0.10 -0.04 1.64 1.33 1ab7A17 LEU 37 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.97 1ab7A17 LEU 37 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1ab7A17 TRP 38 H 0.30 0.34 -0.26 -0.55 7.97 7.80 1ab7A17 TRP 38 HA -0.03 -0.00 0.30 -0.75 4.62 4.13 1ab7A17 TRP 38 HB2 0.01 -0.04 0.16 -0.04 3.23 3.32 1ab7A17 TRP 38 HB3 0.02 0.09 0.17 -0.04 3.23 3.48 1ab7A17 TRP 38 HD1 0.02 -0.01 -0.08 -0.04 7.22 7.12 1ab7A17 TRP 38 HE1 0.02 0.01 -0.05 -0.04 10.20 10.14 1ab7A17 TRP 38 HE3 -0.01 -0.05 -0.01 -0.04 7.59 7.47 1ab7A17 TRP 38 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 1ab7A17 TRP 38 HZ3 0.02 -0.00 -0.37 -0.04 7.13 6.74 1ab7A17 TRP 38 HH2 0.02 0.08 -0.09 -0.04 7.19 7.16 1ab7A17 ASP 39 H 0.14 0.24 -0.66 -0.55 8.40 7.58 1ab7A17 ASP 39 HA -0.20 0.06 0.29 -0.75 4.63 4.04 1ab7A17 ASP 39 HB2 0.06 0.01 0.20 -0.04 2.71 2.93 1ab7A17 ASP 39 HB3 0.00 0.00 -0.09 -0.04 2.70 2.57 1ab7A17 ALA 40 H -0.04 0.16 -0.69 -0.55 8.40 7.28 1ab7A17 ALA 40 HA 0.04 0.17 0.32 -0.75 4.34 4.12 1ab7A17 ALA 40 HB3 -0.35 -0.03 0.06 -0.04 1.41 1.05 1ab7A17 LEU 41 H -0.08 0.47 0.09 -0.55 8.37 8.30 1ab7A17 LEU 41 HA 0.07 -0.08 0.37 -0.75 4.35 3.96 1ab7A17 LEU 41 HB2 -0.02 0.06 -0.00 -0.04 1.64 1.64 1ab7A17 LEU 41 HB3 0.13 0.00 -0.06 -0.04 1.64 1.67 1ab7A17 LEU 41 HG -0.23 -0.02 0.03 -0.04 1.64 1.38 1ab7A17 LEU 41 HD13 -1.14 -0.02 -0.20 -0.04 0.93 -0.46 1ab7A17 LEU 41 HD23 0.29 -0.00 -0.01 -0.04 0.89 1.13 1ab7A17 THR 42 H -0.30 0.40 -0.70 -0.55 8.28 7.13 1ab7A17 THR 42 HA -0.22 -0.02 0.48 -0.75 4.39 3.87 1ab7A17 THR 42 HB -0.64 -0.09 0.15 -0.04 4.32 3.71 1ab7A17 THR 42 HG23 -2.37 -0.09 0.01 -0.04 1.22 -1.27 1ab7A17 GLY 43 H -0.05 0.14 -0.55 -0.55 8.43 7.42 1ab7A17 GLY 43 HA2 -0.05 -0.10 0.28 -0.51 4.01 3.64 1ab7A17 GLY 43 HA3 -0.02 0.17 0.90 -0.51 4.01 4.54 1ab7A17 TRP 44 H -0.02 -0.18 0.15 -0.55 7.97 7.37 1ab7A17 TRP 44 HA -0.10 0.08 0.42 -0.75 4.62 4.26 1ab7A17 TRP 44 HB2 -0.07 0.24 -0.02 -0.04 3.23 3.33 1ab7A17 TRP 44 HB3 -0.11 -0.28 -0.21 -0.04 3.23 2.60 1ab7A17 TRP 44 HD1 -0.11 -0.02 -0.80 -0.04 7.22 6.24 1ab7A17 TRP 44 HE1 -0.11 0.30 -0.81 -0.04 10.20 9.53 1ab7A17 TRP 44 HE3 0.00 0.08 0.04 -0.04 7.59 7.67 1ab7A17 TRP 44 HZ2 -0.10 0.35 -0.04 -0.04 7.44 7.60 1ab7A17 TRP 44 HZ3 0.08 -0.06 0.02 -0.04 7.13 7.12 1ab7A17 TRP 44 HH2 -0.09 -0.11 -0.01 -0.04 7.19 6.95 1ab7A17 VAL 45 H 0.05 0.11 -0.07 -0.55 8.24 7.78 1ab7A17 VAL 45 HA 0.16 0.17 0.48 -0.75 4.13 4.19 1ab7A17 VAL 45 HB -0.07 -0.03 0.16 -0.04 2.12 2.14 1ab7A17 VAL 45 HG13 0.16 0.07 -0.10 -0.04 0.97 1.06 1ab7A17 VAL 45 HG23 0.11 -0.03 -0.06 -0.04 0.95 0.93 1ab7A17 GLU 46 H -0.46 -0.18 -0.13 -0.55 8.60 7.29 1ab7A17 GLU 46 HA -0.38 -0.07 0.31 -0.75 4.29 3.39 1ab7A17 GLU 46 HB2 -0.20 0.02 -0.52 -0.04 2.09 1.35 1ab7A17 GLU 46 HB3 -0.14 0.20 0.14 -0.04 1.99 2.15 1ab7A17 GLU 46 HG2 -0.09 0.11 0.02 -0.04 2.34 2.34 1ab7A17 GLU 46 HG3 -0.15 -0.11 0.05 -0.04 2.34 2.09 1ab7A17 TYR 47 H -0.12 0.16 0.15 -0.55 8.29 7.93 1ab7A17 TYR 47 HA 0.04 0.23 0.37 -0.75 4.56 4.44 1ab7A17 TYR 47 HB2 0.03 0.02 0.01 -0.04 3.06 3.07 1ab7A17 TYR 47 HB3 0.04 0.03 0.13 -0.04 2.98 3.14 1ab7A17 TYR 47 HD2 0.05 0.08 -0.07 -0.04 7.15 7.18 1ab7A17 TYR 47 HE2 0.08 0.01 -0.04 -0.04 6.85 6.85 1ab7A17 PRO 48 HA 0.21 0.07 0.50 -0.51 4.44 4.70 1ab7A17 PRO 48 HB2 0.07 0.04 0.02 -0.04 2.28 2.37 1ab7A17 PRO 48 HB3 0.07 -0.02 0.18 -0.04 2.02 2.21 1ab7A17 PRO 48 HG2 0.05 0.03 0.11 -0.04 2.03 2.18 1ab7A17 PRO 48 HG3 0.05 -0.03 0.12 -0.04 2.03 2.13 1ab7A17 PRO 48 HD2 0.05 0.11 0.28 -0.04 3.68 4.08 1ab7A17 PRO 48 HD3 0.07 0.03 0.29 -0.04 3.65 4.00 1ab7A17 LEU 49 H 0.23 0.30 0.27 -0.55 8.37 8.62 1ab7A17 LEU 49 HA 0.15 0.72 1.04 -0.75 4.35 5.51 1ab7A17 LEU 49 HB2 0.35 0.39 -0.01 -0.04 1.64 2.33 1ab7A17 LEU 49 HB3 0.52 -0.20 0.04 -0.04 1.64 1.96 1ab7A17 LEU 49 HG 0.17 -0.18 -0.44 -0.04 1.64 1.15 1ab7A17 LEU 49 HD13 0.13 -0.02 -0.21 -0.04 0.93 0.79 1ab7A17 LEU 49 HD23 0.58 -0.03 -0.12 -0.04 0.89 1.28 1ab7A17 VAL 50 H 0.08 0.37 0.24 -0.55 8.24 8.38 1ab7A17 VAL 50 HA 0.04 0.09 1.07 -0.75 4.13 4.58 1ab7A17 VAL 50 HB 0.03 0.12 0.25 -0.04 2.12 2.48 1ab7A17 VAL 50 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 1ab7A17 VAL 50 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 1ab7A17 LEU 51 H -0.01 0.25 -0.01 -0.55 8.37 8.06 1ab7A17 LEU 51 HA -0.23 0.13 0.58 -0.75 4.35 4.07 1ab7A17 LEU 51 HB2 -0.40 -0.01 -0.03 -0.04 1.64 1.15 1ab7A17 LEU 51 HB3 -0.08 -0.08 0.18 -0.04 1.64 1.62 1ab7A17 LEU 51 HG -0.12 0.00 -0.09 -0.04 1.64 1.39 1ab7A17 LEU 51 HD13 -1.64 0.00 -0.12 -0.04 0.93 -0.87 1ab7A17 LEU 51 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.90 1ab7A17 GLU 52 H -0.05 0.76 0.02 -0.55 8.60 8.77 1ab7A17 GLU 52 HA 0.04 0.03 0.49 -0.75 4.29 4.09 1ab7A17 GLU 52 HB2 0.00 0.01 0.08 -0.04 2.09 2.15 1ab7A17 GLU 52 HB3 -0.03 0.09 0.25 -0.04 1.99 2.26 1ab7A17 GLU 52 HG2 -0.01 -0.13 0.07 -0.04 2.34 2.24 1ab7A17 GLU 52 HG3 0.03 0.07 -0.16 -0.04 2.34 2.24 1ab7A17 TRP 53 H 0.21 0.52 0.52 -0.55 7.97 8.67 1ab7A17 TRP 53 HA -0.01 -0.24 0.58 -0.75 4.62 4.20 1ab7A17 TRP 53 HB2 -0.00 -0.04 0.14 -0.04 3.23 3.29 1ab7A17 TRP 53 HB3 0.07 0.12 0.35 -0.04 3.23 3.72 1ab7A17 TRP 53 HD1 0.13 0.41 -0.52 -0.04 7.22 7.21 1ab7A17 TRP 53 HE1 -0.06 -0.13 -0.13 -0.04 10.20 9.84 1ab7A17 TRP 53 HE3 -0.02 0.07 -0.08 -0.04 7.59 7.52 1ab7A17 TRP 53 HZ2 -0.07 -0.13 -0.07 -0.04 7.44 7.13 1ab7A17 TRP 53 HZ3 0.23 -0.00 -0.28 -0.04 7.13 7.04 1ab7A17 TRP 53 HH2 0.09 -0.07 0.01 -0.04 7.19 7.18 1ab7A17 ARG 54 H -0.02 0.18 0.41 -0.55 8.46 8.47 1ab7A17 ARG 54 HA 0.10 -0.03 0.39 -0.75 4.34 4.06 1ab7A17 ARG 54 HB2 0.04 -0.17 0.40 -0.04 1.90 2.12 1ab7A17 ARG 54 HB3 0.04 -0.07 0.12 -0.04 1.80 1.85 1ab7A17 ARG 54 HG2 -0.01 0.09 0.14 -0.04 1.67 1.85 1ab7A17 ARG 54 HG3 -0.06 -0.09 -0.28 -0.04 1.67 1.21 1ab7A17 ARG 54 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1ab7A17 ARG 54 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1ab7A17 GLN 55 H 0.13 0.12 0.26 -0.55 8.47 8.44 1ab7A17 GLN 55 HA 0.13 0.06 0.37 -0.75 4.36 4.17 1ab7A17 GLN 55 HB2 0.15 0.07 -0.03 -0.04 2.15 2.30 1ab7A17 GLN 55 HB3 0.11 -0.18 0.19 -0.04 2.02 2.10 1ab7A17 GLN 55 HG2 0.07 0.05 0.02 -0.04 2.40 2.49 1ab7A17 GLN 55 HG3 0.08 0.05 0.03 -0.04 2.39 2.52 1ab7A17 GLN 55 HE21 0.04 0.06 -0.02 -0.04 6.97 7.01 1ab7A17 GLN 55 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.64 1ab7A17 PHE 56 H 0.18 -0.09 0.08 -0.55 8.34 7.95 1ab7A17 PHE 56 HA 0.07 0.11 0.33 -0.75 4.62 4.38 1ab7A17 PHE 56 HB2 -0.17 0.45 -0.07 -0.04 3.15 3.32 1ab7A17 PHE 56 HB3 -0.10 -0.20 -0.06 -0.04 3.06 2.66 1ab7A17 PHE 56 HD2 -0.96 0.06 -0.07 -0.04 7.28 6.26 1ab7A17 PHE 56 HE2 -0.82 0.04 -0.18 -0.04 7.38 6.38 1ab7A17 PHE 56 HZ -0.34 -0.06 -0.15 -0.04 7.32 6.73 1ab7A17 GLU 57 H 0.24 0.26 0.07 -0.55 8.60 8.63 1ab7A17 GLU 57 HA -0.09 0.05 0.29 -0.75 4.29 3.78 1ab7A17 GLU 57 HB2 0.11 0.06 0.11 -0.04 2.09 2.32 1ab7A17 GLU 57 HB3 0.06 0.01 0.05 -0.04 1.99 2.07 1ab7A17 GLU 57 HG2 0.01 0.03 -0.12 -0.04 2.34 2.22 1ab7A17 GLU 57 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1ab7A17 GLN 58 H 0.04 -0.11 -0.54 -0.55 8.47 7.32 1ab7A17 GLN 58 HA 0.01 0.13 0.34 -0.75 4.36 4.09 1ab7A17 GLN 58 HB2 0.03 0.12 -0.01 -0.04 2.15 2.25 1ab7A17 GLN 58 HB3 0.04 0.09 0.06 -0.04 2.02 2.17 1ab7A17 GLN 58 HG2 0.10 -0.14 0.07 -0.04 2.40 2.39 1ab7A17 GLN 58 HG3 0.07 0.09 -0.05 -0.04 2.39 2.46 1ab7A17 GLN 58 HE21 0.04 0.16 -0.12 -0.04 6.97 7.01 1ab7A17 GLN 58 HE22 0.05 -0.22 -0.02 -0.04 7.69 7.45 1ab7A17 SER 59 H 0.03 0.08 0.03 -0.55 8.46 8.05 1ab7A17 SER 59 HA -0.00 0.26 0.54 -0.75 4.49 4.53 1ab7A17 SER 59 HB2 0.02 0.32 0.24 -0.04 3.95 4.48 1ab7A17 SER 59 HB3 0.07 -0.08 0.11 -0.04 3.93 4.00 1ab7A17 LYS 60 H -0.14 0.30 -0.74 -0.55 8.42 7.29 1ab7A17 LYS 60 HA -0.19 -0.14 0.53 -0.75 4.32 3.78 1ab7A17 LYS 60 HB2 -1.08 0.03 -0.16 -0.04 1.87 0.62 1ab7A17 LYS 60 HB3 -0.45 0.01 -0.15 -0.04 1.79 1.17 1ab7A17 LYS 60 HG2 -0.25 -0.14 0.08 -0.04 1.46 1.11 1ab7A17 LYS 60 HG3 -0.84 -0.09 -0.09 -0.04 1.46 0.39 1ab7A17 LYS 60 HD2 0.08 0.01 -0.08 -0.04 1.69 1.66 1ab7A17 LYS 60 HD3 -0.12 -0.00 -0.17 -0.04 1.68 1.35 1ab7A17 LYS 60 HE2 -0.08 0.17 -0.80 -0.04 2.99 2.24 1ab7A17 LYS 60 HE3 -0.06 -0.15 -0.08 -0.04 2.99 2.67 1ab7A17 GLN 61 H -0.07 0.55 -0.14 -0.55 8.47 8.26 1ab7A17 GLN 61 HA -0.03 0.06 0.56 -0.75 4.36 4.20 1ab7A17 GLN 61 HB2 -0.02 0.19 0.23 -0.04 2.15 2.50 1ab7A17 GLN 61 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.11 1ab7A17 GLN 61 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 1ab7A17 GLN 61 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.34 1ab7A17 GLN 61 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1ab7A17 GLN 61 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1ab7A17 LEU 62 H -0.02 0.21 0.09 -0.55 8.37 8.11 1ab7A17 LEU 62 HA -0.00 0.03 0.37 -0.75 4.35 3.99 1ab7A17 LEU 62 HB2 0.00 0.07 0.06 -0.04 1.64 1.73 1ab7A17 LEU 62 HB3 -0.00 -0.01 0.18 -0.04 1.64 1.77 1ab7A17 LEU 62 HG -0.01 0.04 0.21 -0.04 1.64 1.84 1ab7A17 LEU 62 HD13 -0.01 -0.10 -0.22 -0.04 0.93 0.56 1ab7A17 LEU 62 HD23 0.00 0.06 0.08 -0.04 0.89 0.99 1ab7A17 THR 63 H -0.02 -0.12 -1.30 -0.55 8.28 6.30 1ab7A17 THR 63 HA 0.01 0.19 0.68 -0.75 4.39 4.51 1ab7A17 THR 63 HB 0.01 -0.02 -0.07 -0.04 4.32 4.21 1ab7A17 THR 63 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1ab7A17 GLU 64 H 0.01 -0.12 0.03 -0.55 8.60 7.98 1ab7A17 GLU 64 HA -0.00 0.23 0.65 -0.75 4.29 4.41 1ab7A17 GLU 64 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1ab7A17 GLU 64 HB3 0.00 0.21 -0.06 -0.04 1.99 2.11 1ab7A17 GLU 64 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 1ab7A17 GLU 64 HG3 0.02 -0.18 0.13 -0.04 2.34 2.28 1ab7A17 ASN 65 H -0.01 0.34 0.09 -0.55 8.53 8.41 1ab7A17 ASN 65 HA 0.01 -0.00 0.31 -0.75 4.76 4.33 1ab7A17 ASN 65 HB2 0.01 0.07 -0.51 -0.04 2.88 2.41 1ab7A17 ASN 65 HB3 0.03 0.04 0.19 -0.04 2.79 3.01 1ab7A17 ASN 65 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1ab7A17 ASN 65 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1ab7A17 GLY 66 H 0.02 -0.03 -0.57 -0.55 8.43 7.30 1ab7A17 GLY 66 HA2 0.11 0.15 0.35 -0.51 4.01 4.10 1ab7A17 GLY 66 HA3 0.08 0.03 0.29 -0.51 4.01 3.90 1ab7A17 ALA 67 H 0.01 0.17 -0.06 -0.55 8.40 7.98 1ab7A17 ALA 67 HA 0.43 0.06 0.37 -0.75 4.34 4.45 1ab7A17 ALA 67 HB3 -0.16 0.03 -0.05 -0.04 1.41 1.19 1ab7A17 GLU 68 H -0.07 0.04 -0.32 -0.55 8.60 7.71 1ab7A17 GLU 68 HA 0.20 0.05 0.28 -0.75 4.29 4.06 1ab7A17 GLU 68 HB2 0.05 -0.13 0.05 -0.04 2.09 2.02 1ab7A17 GLU 68 HB3 0.05 0.10 -0.04 -0.04 1.99 2.06 1ab7A17 GLU 68 HG2 0.21 0.01 0.03 -0.04 2.34 2.55 1ab7A17 GLU 68 HG3 0.31 -0.03 -0.02 -0.04 2.34 2.56 1ab7A17 SER 69 H 0.09 0.31 -0.93 -0.55 8.46 7.38 1ab7A17 SER 69 HA 0.06 0.12 0.70 -0.75 4.49 4.61 1ab7A17 SER 69 HB2 0.11 0.28 0.27 -0.04 3.95 4.57 1ab7A17 SER 69 HB3 0.12 -0.16 0.02 -0.04 3.93 3.88 1ab7A17 VAL 70 H 0.24 0.46 0.14 -0.55 8.24 8.53 1ab7A17 VAL 70 HA 0.26 -0.00 0.30 -0.75 4.13 3.94 1ab7A17 VAL 70 HB 0.72 0.06 0.04 -0.04 2.12 2.89 1ab7A17 VAL 70 HG13 0.60 -0.01 -0.05 -0.04 0.97 1.47 1ab7A17 VAL 70 HG23 0.13 -0.02 -0.07 -0.04 0.95 0.95 1ab7A17 LEU 71 H 0.24 0.38 -0.76 -0.55 8.37 7.68 1ab7A17 LEU 71 HA 0.49 0.04 0.54 -0.75 4.35 4.67 1ab7A17 LEU 71 HB2 -0.41 0.04 -0.04 -0.04 1.64 1.18 1ab7A17 LEU 71 HB3 -0.08 0.09 -0.02 -0.04 1.64 1.59 1ab7A17 LEU 71 HG -0.09 0.02 -0.14 -0.04 1.64 1.38 1ab7A17 LEU 71 HD13 0.25 -0.03 -0.00 -0.04 0.93 1.11 1ab7A17 LEU 71 HD23 -0.65 -0.00 -0.10 -0.04 0.89 0.10 1ab7A17 GLN 72 H 0.07 0.40 -0.11 -0.55 8.47 8.29 1ab7A17 GLN 72 HA -0.01 0.01 0.38 -0.75 4.36 3.98 1ab7A17 GLN 72 HB2 0.01 0.04 0.31 -0.04 2.15 2.47 1ab7A17 GLN 72 HB3 -0.06 -0.03 0.03 -0.04 2.02 1.91 1ab7A17 GLN 72 HG2 -0.05 -0.03 0.09 -0.04 2.40 2.37 1ab7A17 GLN 72 HG3 -0.02 0.13 0.16 -0.04 2.39 2.62 1ab7A17 GLN 72 HE21 -0.01 -0.01 0.06 -0.04 6.97 6.97 1ab7A17 GLN 72 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 1ab7A17 VAL 73 H 0.11 0.42 -0.62 -0.55 8.24 7.59 1ab7A17 VAL 73 HA -0.11 0.11 0.52 -0.75 4.13 3.90 1ab7A17 VAL 73 HB 0.12 0.07 0.06 -0.04 2.12 2.33 1ab7A17 VAL 73 HG13 0.47 -0.02 -0.17 -0.04 0.97 1.22 1ab7A17 VAL 73 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.93 1ab7A17 PHE 74 H 0.30 0.52 0.01 -0.55 8.34 8.62 1ab7A17 PHE 74 HA 0.24 0.01 0.36 -0.75 4.62 4.47 1ab7A17 PHE 74 HB2 0.24 0.05 0.29 -0.04 3.15 3.68 1ab7A17 PHE 74 HB3 0.18 -0.03 -0.02 -0.04 3.06 3.15 1ab7A17 PHE 74 HD2 0.28 0.06 -0.09 -0.04 7.28 7.49 1ab7A17 PHE 74 HE2 0.15 -0.01 -0.08 -0.04 7.38 7.40 1ab7A17 PHE 74 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 1ab7A17 ARG 75 H 0.25 0.58 -0.11 -0.55 8.46 8.62 1ab7A17 ARG 75 HA 0.11 0.01 0.32 -0.75 4.34 4.02 1ab7A17 ARG 75 HB2 0.05 0.17 0.06 -0.04 1.90 2.13 1ab7A17 ARG 75 HB3 0.01 0.04 -0.11 -0.04 1.80 1.70 1ab7A17 ARG 75 HG2 0.01 0.04 -0.01 -0.04 1.67 1.66 1ab7A17 ARG 75 HG3 0.06 -0.08 -0.00 -0.04 1.67 1.61 1ab7A17 ARG 75 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.07 1ab7A17 ARG 75 HD3 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1ab7A17 GLU 76 H 0.05 0.28 -0.53 -0.55 8.60 7.85 1ab7A17 GLU 76 HA -0.06 -0.02 0.39 -0.75 4.29 3.84 1ab7A17 GLU 76 HB2 -0.28 0.01 0.35 -0.04 2.09 2.13 1ab7A17 GLU 76 HB3 -0.99 -0.06 0.02 -0.04 1.99 0.91 1ab7A17 GLU 76 HG2 -0.42 -0.06 0.08 -0.04 2.34 1.90 1ab7A17 GLU 76 HG3 -0.21 0.03 0.13 -0.04 2.34 2.24 1ab7A17 ALA 77 H 0.32 0.55 -0.42 -0.55 8.40 8.30 1ab7A17 ALA 77 HA 0.43 0.01 0.60 -0.75 4.34 4.62 1ab7A17 ALA 77 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 1ab7A17 LYS 78 H 0.11 0.50 0.06 -0.55 8.42 8.53 1ab7A17 LYS 78 HA -0.07 0.29 0.25 -0.75 4.32 4.03 1ab7A17 LYS 78 HB2 0.00 0.19 0.13 -0.04 1.87 2.15 1ab7A17 LYS 78 HB3 0.05 -0.15 0.03 -0.04 1.79 1.69 1ab7A17 LYS 78 HG2 0.06 -0.22 -0.01 -0.04 1.46 1.25 1ab7A17 LYS 78 HG3 0.05 0.36 -0.08 -0.04 1.46 1.76 1ab7A17 LYS 78 HD2 0.02 -0.04 -0.18 -0.04 1.69 1.44 1ab7A17 LYS 78 HD3 0.01 0.10 -0.09 -0.04 1.68 1.66 1ab7A17 LYS 78 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1ab7A17 LYS 78 HE3 0.03 -0.13 0.02 -0.04 2.99 2.87 1ab7A17 ALA 79 H 0.08 0.11 -1.06 -0.55 8.40 6.99 1ab7A17 ALA 79 HA 0.02 0.05 0.54 -0.75 4.34 4.20 1ab7A17 ALA 79 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1ab7A17 GLU 80 H 0.11 0.44 0.15 -0.55 8.60 8.76 1ab7A17 GLU 80 HA 0.07 -0.03 0.40 -0.75 4.29 3.98 1ab7A17 GLU 80 HB2 0.25 -0.09 0.26 -0.04 2.09 2.46 1ab7A17 GLU 80 HB3 0.16 -0.05 0.09 -0.04 1.99 2.15 1ab7A17 GLU 80 HG2 0.11 -0.07 0.12 -0.04 2.34 2.46 1ab7A17 GLU 80 HG3 0.18 0.34 0.30 -0.04 2.34 3.11 1ab7A17 GLY 81 H 0.08 0.14 0.03 -0.55 8.43 8.14 1ab7A17 GLY 81 HA2 0.02 0.15 0.52 -0.51 4.01 4.20 1ab7A17 GLY 81 HA3 0.04 -0.10 0.24 -0.51 4.01 3.68 1ab7A17 ALA 82 H 0.01 -0.07 0.17 -0.55 8.40 7.96 1ab7A17 ALA 82 HA -0.25 -0.04 0.26 -0.75 4.34 3.56 1ab7A17 ALA 82 HB3 -0.49 -0.05 -0.25 -0.04 1.41 0.58 1ab7A17 ASP 83 H -0.59 0.06 0.04 -0.55 8.40 7.36 1ab7A17 ASP 83 HA -0.08 0.32 0.88 -0.75 4.63 4.99 1ab7A17 ASP 83 HB2 0.05 -0.04 0.14 -0.04 2.71 2.82 1ab7A17 ASP 83 HB3 0.04 -0.09 0.33 -0.04 2.70 2.94 1ab7A17 ILE 84 H -0.19 0.25 -0.39 -0.55 8.25 7.36 1ab7A17 ILE 84 HA 0.06 0.22 0.89 -0.75 4.18 4.59 1ab7A17 ILE 84 HB 0.03 0.01 -0.04 -0.04 1.89 1.84 1ab7A17 ILE 84 HG12 0.41 0.03 -0.09 -0.04 1.49 1.81 1ab7A17 ILE 84 HG13 -0.65 -0.07 -0.28 -0.04 1.21 0.17 1ab7A17 ILE 84 HG23 0.23 -0.03 -0.27 -0.04 0.93 0.83 1ab7A17 ILE 84 HD13 -0.12 -0.00 -0.07 -0.04 0.88 0.65 1ab7A17 THR 85 H 0.06 0.27 0.12 -0.55 8.28 8.18 1ab7A17 THR 85 HA 0.02 0.23 0.90 -0.75 4.39 4.79 1ab7A17 THR 85 HB 0.03 -0.14 0.29 -0.04 4.32 4.45 1ab7A17 THR 85 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 1ab7A17 ILE 86 H 0.04 0.28 -0.06 -0.55 8.25 7.96 1ab7A17 ILE 86 HA 0.04 0.06 0.59 -0.75 4.18 4.12 1ab7A17 ILE 86 HB 0.05 0.07 0.09 -0.04 1.89 2.05 1ab7A17 ILE 86 HG12 0.16 -0.02 -0.12 -0.04 1.49 1.47 1ab7A17 ILE 86 HG13 0.14 0.00 -0.02 -0.04 1.21 1.30 1ab7A17 ILE 86 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1ab7A17 ILE 86 HD13 0.15 -0.03 -0.32 -0.04 0.88 0.64 1ab7A17 ILE 87 H 0.06 0.56 0.24 -0.55 8.25 8.56 1ab7A17 ILE 87 HA 0.02 0.12 0.87 -0.75 4.18 4.43 1ab7A17 ILE 87 HB 0.06 -0.12 0.18 -0.04 1.89 1.97 1ab7A17 ILE 87 HG12 0.02 0.04 -0.35 -0.04 1.49 1.15 1ab7A17 ILE 87 HG13 0.02 0.19 -0.33 -0.04 1.21 1.05 1ab7A17 ILE 87 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1ab7A17 ILE 87 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 1ab7A17 LEU 88 H -0.02 0.14 0.01 -0.55 8.37 7.95 1ab7A17 LEU 88 HA 0.04 0.36 0.90 -0.75 4.35 4.90 1ab7A17 LEU 88 HB2 -0.16 -0.02 0.16 -0.04 1.64 1.58 1ab7A17 LEU 88 HB3 -0.28 -0.05 0.05 -0.04 1.64 1.32 1ab7A17 LEU 88 HG -0.17 0.02 -0.28 -0.04 1.64 1.17 1ab7A17 LEU 88 HD13 -0.31 0.01 -0.07 -0.04 0.93 0.52 1ab7A17 LEU 88 HD23 -1.10 -0.02 -0.05 -0.04 0.89 -0.31 1ab7A17 SER 89 H -0.08 0.11 0.04 -0.55 8.46 7.99 1ab7A17 SER 89 HA -0.02 0.04 0.20 -0.75 4.49 3.96 1ab7A17 SER 89 HB2 0.02 0.20 -0.52 -0.04 3.95 3.61 1ab7A17 SER 89 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00