============================================================================= 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. TYR 5 0.840 -14.157-110.715 -44.864 -99.200 -91.000 TYR 40 0.840 -0.881 -87.881 -57.773 -99.200 -91.000 TYR 47 0.840 3.732 -94.880 -58.433 -99.200 -91.000 HIS 51 0.900 9.422-100.963 -52.102 -99.200 -91.000 HIS 58 0.900 5.031-109.241 -49.825 -99.200 -91.000 HIS 124 0.900 -21.931-107.724 -48.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tq8A1 SER 13 HA -0.02 -0.03 0.16 -0.75 4.49 3.84 1tq8A1 SER 13 HB2 -0.01 0.02 0.06 -0.04 3.95 3.97 1tq8A1 SER 13 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 1tq8A1 LEU 14 H -0.03 0.06 0.08 -0.55 8.37 7.93 1tq8A1 LEU 14 HA -0.03 -0.01 0.43 -0.75 4.35 3.98 1tq8A1 LEU 14 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 1tq8A1 LEU 14 HB3 -0.07 0.09 0.05 -0.04 1.64 1.66 1tq8A1 LEU 14 HG -0.03 -0.01 0.09 -0.04 1.64 1.65 1tq8A1 LEU 14 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1tq8A1 LEU 14 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 1tq8A1 SER 15 H -0.05 0.05 0.17 -0.55 8.46 8.10 1tq8A1 SER 15 HA -0.05 0.16 0.76 -0.75 4.49 4.60 1tq8A1 SER 15 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.98 1tq8A1 SER 15 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1tq8A1 ALA 16 H -0.05 0.07 0.12 -0.55 8.40 7.99 1tq8A1 ALA 16 HA -0.19 0.06 0.46 -0.75 4.34 3.92 1tq8A1 ALA 16 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1tq8A1 TYR 17 H -0.09 0.11 0.11 -0.55 8.29 7.87 1tq8A1 TYR 17 HA 0.01 0.03 0.44 -0.75 4.56 4.29 1tq8A1 TYR 17 HB2 0.01 0.07 0.02 -0.04 3.06 3.12 1tq8A1 TYR 17 HB3 0.01 -0.06 -0.17 -0.04 2.98 2.72 1tq8A1 TYR 17 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.08 1tq8A1 TYR 17 HE2 0.03 0.01 0.00 -0.04 6.85 6.86 1tq8A1 LYS 18 H 0.14 0.06 0.19 -0.55 8.42 8.25 1tq8A1 LYS 18 HA 0.06 0.24 0.90 -0.75 4.32 4.77 1tq8A1 LYS 18 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 1tq8A1 LYS 18 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 1tq8A1 LYS 18 HG2 0.03 0.04 -0.08 -0.04 1.46 1.42 1tq8A1 LYS 18 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 1tq8A1 LYS 18 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1tq8A1 LYS 18 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 1tq8A1 LYS 18 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1tq8A1 LYS 18 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1tq8A1 THR 19 H 0.06 0.02 0.11 -0.55 8.28 7.92 1tq8A1 THR 19 HA 0.02 0.33 1.11 -0.75 4.39 5.10 1tq8A1 THR 19 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 1tq8A1 THR 19 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.01 1tq8A1 VAL 20 H -0.00 0.83 0.25 -0.55 8.24 8.78 1tq8A1 VAL 20 HA -0.08 0.14 0.96 -0.75 4.13 4.40 1tq8A1 VAL 20 HB -0.02 0.01 0.08 -0.04 2.12 2.15 1tq8A1 VAL 20 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 1tq8A1 VAL 20 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.68 1tq8A1 VAL 21 H -0.07 0.65 0.43 -0.55 8.24 8.71 1tq8A1 VAL 21 HA -0.03 0.34 1.12 -0.75 4.13 4.80 1tq8A1 VAL 21 HB -0.04 -0.08 0.15 -0.04 2.12 2.11 1tq8A1 VAL 21 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1tq8A1 VAL 21 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.70 1tq8A1 VAL 22 H -0.03 0.67 0.39 -0.55 8.24 8.71 1tq8A1 VAL 22 HA -0.04 0.24 1.15 -0.75 4.13 4.72 1tq8A1 VAL 22 HB -0.03 -0.00 -0.09 -0.04 2.12 1.95 1tq8A1 VAL 22 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 1tq8A1 VAL 22 HG23 -0.03 0.02 -0.27 -0.04 0.95 0.64 1tq8A1 GLY 23 H -0.03 0.53 0.39 -0.55 8.43 8.78 1tq8A1 GLY 23 HA2 -0.02 0.29 1.00 -0.51 4.01 4.76 1tq8A1 GLY 23 HA3 -0.02 -0.07 0.34 -0.51 4.01 3.75 1tq8A1 THR 24 H -0.02 0.77 0.47 -0.55 8.28 8.95 1tq8A1 THR 24 HA -0.02 0.05 0.80 -0.75 4.39 4.46 1tq8A1 THR 24 HB -0.02 0.16 -0.08 -0.04 4.32 4.33 1tq8A1 THR 24 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 1tq8A1 ASP 25 H -0.01 0.08 0.21 -0.55 8.40 8.13 1tq8A1 ASP 25 HA -0.01 0.24 0.89 -0.75 4.63 5.00 1tq8A1 ASP 25 HB2 -0.01 0.07 0.19 -0.04 2.71 2.92 1tq8A1 ASP 25 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1tq8A1 GLY 26 H -0.01 0.03 -0.04 -0.55 8.43 7.86 1tq8A1 GLY 26 HA2 -0.00 0.09 0.30 -0.51 4.01 3.88 1tq8A1 GLY 26 HA3 -0.00 0.17 0.62 -0.51 4.01 4.29 1tq8A1 SER 27 H -0.01 -0.14 -0.22 -0.55 8.46 7.55 1tq8A1 SER 27 HA -0.00 0.19 0.43 -0.75 4.49 4.35 1tq8A1 SER 27 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.07 1tq8A1 SER 27 HB3 -0.01 0.10 0.07 -0.04 3.93 4.05 1tq8A1 ASP 28 H -0.00 0.11 0.17 -0.55 8.40 8.14 1tq8A1 ASP 28 HA -0.00 0.22 0.53 -0.75 4.63 4.62 1tq8A1 ASP 28 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.74 1tq8A1 ASP 28 HB3 -0.00 0.09 0.04 -0.04 2.70 2.78 1tq8A1 SER 29 H -0.00 -0.02 0.01 -0.55 8.46 7.91 1tq8A1 SER 29 HA -0.00 0.15 0.42 -0.75 4.49 4.30 1tq8A1 SER 29 HB2 -0.01 0.10 0.04 -0.04 3.95 4.04 1tq8A1 SER 29 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 1tq8A1 SER 30 H -0.01 -0.09 -0.36 -0.55 8.46 7.46 1tq8A1 SER 30 HA -0.01 0.05 0.27 -0.75 4.49 4.05 1tq8A1 SER 30 HB2 -0.01 0.07 0.27 -0.04 3.95 4.24 1tq8A1 SER 30 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.98 1tq8A1 ARG 32 HA -0.01 -0.07 0.36 -0.75 4.34 3.87 1tq8A1 ARG 32 HB2 -0.01 0.13 0.08 -0.04 1.90 2.06 1tq8A1 ARG 32 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 1tq8A1 ARG 32 HG2 -0.00 -0.04 0.10 -0.04 1.67 1.68 1tq8A1 ARG 32 HG3 -0.00 0.24 0.15 -0.04 1.67 2.01 1tq8A1 ARG 32 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 1tq8A1 ARG 32 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1tq8A1 ALA 33 H -0.01 0.53 -1.35 -0.55 8.40 7.02 1tq8A1 ALA 33 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1tq8A1 ALA 33 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.27 1tq8A1 VAL 34 H -0.02 0.50 0.16 -0.55 8.24 8.33 1tq8A1 VAL 34 HA -0.02 0.05 0.39 -0.75 4.13 3.79 1tq8A1 VAL 34 HB -0.02 0.01 -0.10 -0.04 2.12 1.96 1tq8A1 VAL 34 HG13 -0.04 0.02 -0.21 -0.04 0.97 0.70 1tq8A1 VAL 34 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 1tq8A1 ASP 35 H -0.01 0.15 -0.28 -0.55 8.40 7.71 1tq8A1 ASP 35 HA -0.01 0.10 0.28 -0.75 4.63 4.26 1tq8A1 ASP 35 HB2 -0.00 0.12 0.10 -0.04 2.71 2.89 1tq8A1 ASP 35 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 1tq8A1 ARG 36 H -0.01 0.48 -0.22 -0.55 8.46 8.16 1tq8A1 ARG 36 HA 0.00 0.05 0.40 -0.75 4.34 4.04 1tq8A1 ARG 36 HB2 0.00 0.02 0.09 -0.04 1.90 1.97 1tq8A1 ARG 36 HB3 -0.01 0.05 0.12 -0.04 1.80 1.93 1tq8A1 ARG 36 HG2 0.00 -0.04 -0.04 -0.04 1.67 1.55 1tq8A1 ARG 36 HG3 0.00 0.00 -0.29 -0.04 1.67 1.35 1tq8A1 ARG 36 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 1tq8A1 ARG 36 HD3 0.01 -0.01 0.07 -0.04 3.22 3.26 1tq8A1 ALA 37 H -0.01 0.54 -0.27 -0.55 8.40 8.11 1tq8A1 ALA 37 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 1tq8A1 ALA 37 HB3 -0.03 0.00 0.01 -0.04 1.41 1.36 1tq8A1 ALA 38 H -0.01 0.62 -0.24 -0.55 8.40 8.22 1tq8A1 ALA 38 HA -0.00 -0.02 0.40 -0.75 4.34 3.96 1tq8A1 ALA 38 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1tq8A1 GLN 39 H 0.01 0.54 -0.13 -0.55 8.47 8.35 1tq8A1 GLN 39 HA 0.02 0.11 0.39 -0.75 4.36 4.13 1tq8A1 GLN 39 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1tq8A1 GLN 39 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 1tq8A1 GLN 39 HG2 0.01 -0.00 0.09 -0.04 2.40 2.45 1tq8A1 GLN 39 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 1tq8A1 GLN 39 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 1tq8A1 GLN 39 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1tq8A1 ILE 40 H 0.02 0.28 -0.50 -0.55 8.25 7.50 1tq8A1 ILE 40 HA 0.05 0.05 0.54 -0.75 4.18 4.06 1tq8A1 ILE 40 HB 0.03 0.09 0.05 -0.04 1.89 2.02 1tq8A1 ILE 40 HG12 0.06 -0.06 -0.05 -0.04 1.49 1.40 1tq8A1 ILE 40 HG13 0.03 0.31 0.04 -0.04 1.21 1.55 1tq8A1 ILE 40 HG23 0.16 -0.03 -0.11 -0.04 0.93 0.91 1tq8A1 ILE 40 HD13 0.04 -0.05 -0.09 -0.04 0.88 0.73 1tq8A1 ALA 41 H 0.02 0.45 -0.11 -0.55 8.40 8.22 1tq8A1 ALA 41 HA 0.05 0.02 0.39 -0.75 4.34 4.05 1tq8A1 ALA 41 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1tq8A1 GLY 42 H 0.03 0.65 -0.16 -0.55 8.43 8.40 1tq8A1 GLY 42 HA2 0.02 0.13 0.18 -0.51 4.01 3.84 1tq8A1 GLY 42 HA3 0.02 -0.08 0.33 -0.51 4.01 3.77 1tq8A1 ALA 43 H 0.02 0.06 0.28 -0.55 8.40 8.22 1tq8A1 ALA 43 HA 0.03 0.09 1.11 -0.75 4.34 4.82 1tq8A1 ALA 43 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 1tq8A1 ASP 44 H 0.02 0.17 0.23 -0.55 8.40 8.27 1tq8A1 ASP 44 HA 0.02 0.19 1.01 -0.75 4.63 5.09 1tq8A1 ASP 44 HB2 0.02 0.06 0.09 -0.04 2.71 2.83 1tq8A1 ASP 44 HB3 0.01 -0.02 0.15 -0.04 2.70 2.81 1tq8A1 ALA 45 H 0.03 0.29 0.07 -0.55 8.40 8.24 1tq8A1 ALA 45 HA 0.03 0.18 1.14 -0.75 4.34 4.93 1tq8A1 ALA 45 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1tq8A1 LYS 46 H 0.02 0.64 0.40 -0.55 8.42 8.94 1tq8A1 LYS 46 HA 0.02 0.17 0.75 -0.75 4.32 4.51 1tq8A1 LYS 46 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1tq8A1 LYS 46 HB3 0.01 -0.00 0.21 -0.04 1.79 1.97 1tq8A1 LYS 46 HG2 0.01 -0.06 -0.28 -0.04 1.46 1.08 1tq8A1 LYS 46 HG3 0.01 0.05 -0.09 -0.04 1.46 1.39 1tq8A1 LYS 46 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 1tq8A1 LYS 46 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1tq8A1 LYS 46 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1tq8A1 LYS 46 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1tq8A1 LEU 47 H 0.01 0.69 0.34 -0.55 8.37 8.86 1tq8A1 LEU 47 HA -0.01 0.23 1.02 -0.75 4.35 4.83 1tq8A1 LEU 47 HB2 -0.00 0.02 -0.09 -0.04 1.64 1.53 1tq8A1 LEU 47 HB3 -0.01 0.01 0.12 -0.04 1.64 1.71 1tq8A1 LEU 47 HG -0.03 -0.07 -0.42 -0.04 1.64 1.08 1tq8A1 LEU 47 HD13 -0.02 0.05 -0.18 -0.04 0.93 0.74 1tq8A1 LEU 47 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.62 1tq8A1 ILE 48 H -0.02 0.87 0.37 -0.55 8.25 8.92 1tq8A1 ILE 48 HA -0.01 0.22 1.00 -0.75 4.18 4.63 1tq8A1 ILE 48 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 1tq8A1 ILE 48 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.30 1tq8A1 ILE 48 HG13 -0.01 0.01 -0.28 -0.04 1.21 0.89 1tq8A1 ILE 48 HG23 -0.01 -0.02 -0.28 -0.04 0.93 0.59 1tq8A1 ILE 48 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.68 1tq8A1 ILE 49 H -0.02 0.80 0.38 -0.55 8.25 8.86 1tq8A1 ILE 49 HA -0.03 0.20 1.01 -0.75 4.18 4.60 1tq8A1 ILE 49 HB -0.03 -0.07 0.14 -0.04 1.89 1.89 1tq8A1 ILE 49 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.23 1tq8A1 ILE 49 HG13 -0.05 0.09 -0.16 -0.04 1.21 1.04 1tq8A1 ILE 49 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1tq8A1 ILE 49 HD13 -0.08 -0.02 -0.29 -0.04 0.88 0.45 1tq8A1 ALA 50 H -0.02 0.75 0.44 -0.55 8.40 9.03 1tq8A1 ALA 50 HA -0.02 0.47 1.15 -0.75 4.34 5.19 1tq8A1 ALA 50 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 1tq8A1 SER 51 H -0.03 0.43 0.34 -0.55 8.46 8.66 1tq8A1 SER 51 HA -0.02 0.06 0.82 -0.75 4.49 4.60 1tq8A1 SER 51 HB2 -0.03 0.05 -0.10 -0.04 3.95 3.83 1tq8A1 SER 51 HB3 -0.05 -0.09 0.05 -0.04 3.93 3.81 1tq8A1 ALA 52 H -0.01 0.12 0.14 -0.55 8.40 8.10 1tq8A1 ALA 52 HA 0.02 0.15 0.65 -0.75 4.34 4.40 1tq8A1 ALA 52 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1tq8A1 TYR 53 H 0.12 0.81 0.43 -0.55 8.29 9.10 1tq8A1 TYR 53 HA -0.06 0.01 0.74 -0.75 4.56 4.49 1tq8A1 TYR 53 HB2 -0.07 -0.02 0.08 -0.04 3.06 3.00 1tq8A1 TYR 53 HB3 -0.04 0.05 0.20 -0.04 2.98 3.15 1tq8A1 TYR 53 HD2 -0.04 -0.01 -0.01 -0.04 7.15 7.05 1tq8A1 TYR 53 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 1tq8A1 LEU 54 H -0.26 0.09 0.15 -0.55 8.37 7.79 1tq8A1 LEU 54 HA -0.20 0.20 0.86 -0.75 4.35 4.46 1tq8A1 LEU 54 HB2 -0.16 0.00 0.18 -0.04 1.64 1.62 1tq8A1 LEU 54 HB3 -0.12 -0.00 0.03 -0.04 1.64 1.50 1tq8A1 LEU 54 HG -0.07 0.06 -0.13 -0.04 1.64 1.46 1tq8A1 LEU 54 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1tq8A1 LEU 54 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.69 1tq8A1 PRO 55 HA -0.19 0.11 0.19 -0.51 4.44 4.05 1tq8A1 PRO 55 HB2 -0.15 0.01 0.12 -0.04 2.28 2.22 1tq8A1 PRO 55 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 1tq8A1 PRO 55 HG2 -0.06 0.04 0.11 -0.04 2.03 2.08 1tq8A1 PRO 55 HG3 -0.10 0.07 0.09 -0.04 2.03 2.04 1tq8A1 PRO 55 HD2 -0.39 0.02 0.19 -0.04 3.68 3.47 1tq8A1 PRO 55 HD3 -0.19 0.12 0.23 -0.04 3.65 3.77 1tq8A1 THR 76 HA 0.02 -0.09 0.23 -0.75 4.39 3.79 1tq8A1 THR 76 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 1tq8A1 THR 76 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1tq8A1 ALA 77 H 0.16 0.07 0.09 -0.55 8.40 8.17 1tq8A1 ALA 77 HA 0.10 0.15 0.57 -0.75 4.34 4.41 1tq8A1 ALA 77 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.39 1tq8A1 PRO 78 HA 0.06 0.11 0.46 -0.51 4.44 4.55 1tq8A1 PRO 78 HB2 0.04 -0.00 0.06 -0.04 2.28 2.34 1tq8A1 PRO 78 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 1tq8A1 PRO 78 HG2 0.04 0.04 0.13 -0.04 2.03 2.20 1tq8A1 PRO 78 HG3 0.04 0.13 0.15 -0.04 2.03 2.31 1tq8A1 PRO 78 HD2 0.10 0.03 0.32 -0.04 3.68 4.09 1tq8A1 PRO 78 HD3 0.08 0.25 0.33 -0.04 3.65 4.26 1tq8A1 ILE 79 H 0.01 0.09 -0.39 -0.55 8.25 7.42 1tq8A1 ILE 79 HA -0.03 0.10 0.43 -0.75 4.18 3.92 1tq8A1 ILE 79 HB 0.03 -0.00 0.06 -0.04 1.89 1.94 1tq8A1 ILE 79 HG12 -0.22 -0.01 -0.17 -0.04 1.49 1.05 1tq8A1 ILE 79 HG13 -0.06 0.02 -0.01 -0.04 1.21 1.12 1tq8A1 ILE 79 HG23 -0.46 0.00 -0.09 -0.04 0.93 0.34 1tq8A1 ILE 79 HD13 -0.07 0.05 -0.17 -0.04 0.88 0.65 1tq8A1 TYR 80 H -0.02 0.48 -0.25 -0.55 8.29 7.94 1tq8A1 TYR 80 HA 0.02 0.05 0.38 -0.75 4.56 4.26 1tq8A1 TYR 80 HB2 -0.01 0.20 0.03 -0.04 3.06 3.24 1tq8A1 TYR 80 HB3 0.00 0.01 -0.01 -0.04 2.98 2.94 1tq8A1 TYR 80 HD2 -0.02 0.05 0.01 -0.04 7.15 7.15 1tq8A1 TYR 80 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.72 1tq8A1 GLU 81 H 0.10 0.27 -0.29 -0.55 8.60 8.13 1tq8A1 GLU 81 HA 0.11 0.08 0.45 -0.75 4.29 4.17 1tq8A1 GLU 81 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1tq8A1 GLU 81 HB3 0.05 0.13 0.14 -0.04 1.99 2.28 1tq8A1 GLU 81 HG2 0.06 -0.00 -0.22 -0.04 2.34 2.14 1tq8A1 GLU 81 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1tq8A1 ILE 82 H 0.04 0.37 -0.13 -0.55 8.25 7.97 1tq8A1 ILE 82 HA 0.03 0.04 0.38 -0.75 4.18 3.88 1tq8A1 ILE 82 HB -0.01 0.14 0.12 -0.04 1.89 2.10 1tq8A1 ILE 82 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 1tq8A1 ILE 82 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 1tq8A1 ILE 82 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1tq8A1 ILE 82 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 1tq8A1 LEU 83 H 0.02 0.51 -0.22 -0.55 8.37 8.13 1tq8A1 LEU 83 HA -0.00 0.03 0.33 -0.75 4.35 3.96 1tq8A1 LEU 83 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 1tq8A1 LEU 83 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1tq8A1 LEU 83 HG -0.07 0.14 -0.04 -0.04 1.64 1.64 1tq8A1 LEU 83 HD13 -0.11 -0.04 -0.22 -0.04 0.93 0.52 1tq8A1 LEU 83 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 1tq8A1 HIS 84 H 0.17 0.61 -0.20 -0.55 8.41 8.45 1tq8A1 HIS 84 HA 0.03 0.01 0.36 -0.75 4.63 4.27 1tq8A1 HIS 84 HB2 0.05 0.02 0.13 -0.04 3.26 3.42 1tq8A1 HIS 84 HB3 0.04 0.08 0.23 -0.04 3.20 3.50 1tq8A1 HIS 84 HD2 0.02 0.00 -0.12 -0.04 6.97 6.83 1tq8A1 HIS 84 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1tq8A1 ASP 85 H 0.09 0.70 -0.10 -0.55 8.40 8.54 1tq8A1 ASP 85 HA -0.09 0.01 0.41 -0.75 4.63 4.20 1tq8A1 ASP 85 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 1tq8A1 ASP 85 HB3 0.01 -0.04 0.01 -0.04 2.70 2.63 1tq8A1 ALA 86 H -0.02 0.59 -0.24 -0.55 8.40 8.18 1tq8A1 ALA 86 HA -0.04 -0.02 0.34 -0.75 4.34 3.86 1tq8A1 ALA 86 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 1tq8A1 LYS 87 H -0.10 0.59 -0.25 -0.55 8.42 8.10 1tq8A1 LYS 87 HA -0.20 0.01 0.35 -0.75 4.32 3.72 1tq8A1 LYS 87 HB2 -0.09 0.02 0.03 -0.04 1.87 1.79 1tq8A1 LYS 87 HB3 -0.17 0.15 0.12 -0.04 1.79 1.85 1tq8A1 LYS 87 HG2 -0.22 0.00 -0.13 -0.04 1.46 1.07 1tq8A1 LYS 87 HG3 -0.22 -0.02 -0.11 -0.04 1.46 1.07 1tq8A1 LYS 87 HD2 -0.01 -0.10 -0.12 -0.04 1.69 1.42 1tq8A1 LYS 87 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1tq8A1 LYS 87 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.04 1tq8A1 LYS 87 HE3 0.04 0.28 0.01 -0.04 2.99 3.28 1tq8A1 GLU 88 H -0.21 0.48 -0.19 -0.55 8.60 8.14 1tq8A1 GLU 88 HA -0.03 0.02 0.39 -0.75 4.29 3.92 1tq8A1 GLU 88 HB2 -0.11 0.11 0.16 -0.04 2.09 2.21 1tq8A1 GLU 88 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 1tq8A1 GLU 88 HG2 -0.54 0.20 0.04 -0.04 2.34 2.00 1tq8A1 GLU 88 HG3 -0.24 -0.07 -0.03 -0.04 2.34 1.96 1tq8A1 ARG 89 H -0.08 0.56 -0.15 -0.55 8.46 8.25 1tq8A1 ARG 89 HA -0.02 0.02 0.40 -0.75 4.34 3.98 1tq8A1 ARG 89 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 1tq8A1 ARG 89 HB3 -0.04 0.06 0.03 -0.04 1.80 1.81 1tq8A1 ARG 89 HG2 -0.02 -0.04 -0.23 -0.04 1.67 1.34 1tq8A1 ARG 89 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1tq8A1 ARG 89 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1tq8A1 ARG 89 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.05 1tq8A1 ALA 90 H -0.11 0.55 -0.27 -0.55 8.40 8.03 1tq8A1 ALA 90 HA -0.04 -0.01 0.26 -0.75 4.34 3.79 1tq8A1 ALA 90 HB3 -0.14 0.02 0.01 -0.04 1.41 1.25 1tq8A1 HIS 91 H -0.17 0.46 -0.20 -0.55 8.41 7.95 1tq8A1 HIS 91 HA -0.01 0.39 0.43 -0.75 4.63 4.69 1tq8A1 HIS 91 HB2 -0.03 0.08 0.18 -0.04 3.26 3.46 1tq8A1 HIS 91 HB3 -0.01 -0.08 0.01 -0.04 3.20 3.08 1tq8A1 HIS 91 HD2 -0.03 -0.09 -0.03 -0.04 6.97 6.77 1tq8A1 HIS 91 HE1 -0.00 -0.03 0.03 -0.04 7.75 7.71 1tq8A1 ASN 92 H 0.06 0.48 -0.12 -0.55 8.53 8.41 1tq8A1 ASN 92 HA 0.04 -0.01 0.32 -0.75 4.76 4.35 1tq8A1 ASN 92 HB2 0.01 0.08 0.05 -0.04 2.88 2.99 1tq8A1 ASN 92 HB3 0.02 -0.08 0.13 -0.04 2.79 2.81 1tq8A1 ASN 92 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.88 1tq8A1 ASN 92 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 1tq8A1 ALA 93 H 0.03 0.40 -1.05 -0.55 8.40 7.24 1tq8A1 ALA 93 HA 0.01 0.10 0.85 -0.75 4.34 4.55 1tq8A1 ALA 93 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 1tq8A1 GLY 94 H 0.04 0.70 -0.08 -0.55 8.43 8.55 1tq8A1 GLY 94 HA2 0.03 -0.06 0.25 -0.51 4.01 3.72 1tq8A1 GLY 94 HA3 0.02 0.09 0.63 -0.51 4.01 4.24 1tq8A1 ALA 95 H 0.04 0.30 -0.20 -0.55 8.40 8.00 1tq8A1 ALA 95 HA 0.04 0.40 0.58 -0.75 4.34 4.61 1tq8A1 ALA 95 HB3 0.01 -0.05 -0.12 -0.04 1.41 1.22 1tq8A1 LYS 96 H 0.05 0.53 0.37 -0.55 8.42 8.81 1tq8A1 LYS 96 HA 0.08 0.10 0.67 -0.75 4.32 4.42 1tq8A1 LYS 96 HB2 0.03 0.04 0.24 -0.04 1.87 2.14 1tq8A1 LYS 96 HB3 0.02 -0.07 0.04 -0.04 1.79 1.73 1tq8A1 LYS 96 HG2 0.03 0.22 -0.00 -0.04 1.46 1.66 1tq8A1 LYS 96 HG3 0.01 -0.04 0.12 -0.04 1.46 1.50 1tq8A1 LYS 96 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.61 1tq8A1 LYS 96 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 1tq8A1 LYS 96 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1tq8A1 LYS 96 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1tq8A1 ASN 97 H 0.05 0.24 0.04 -0.55 8.53 8.32 1tq8A1 ASN 97 HA 0.07 0.12 0.82 -0.75 4.76 5.02 1tq8A1 ASN 97 HB2 0.03 0.01 0.18 -0.04 2.88 3.06 1tq8A1 ASN 97 HB3 0.03 -0.03 0.01 -0.04 2.79 2.75 1tq8A1 ASN 97 HD21 0.02 0.14 -0.29 -0.04 7.03 6.86 1tq8A1 ASN 97 HD22 0.02 0.16 -0.45 -0.04 7.74 7.43 1tq8A1 VAL 98 H 0.12 0.28 0.09 -0.55 8.24 8.18 1tq8A1 VAL 98 HA -0.01 0.35 1.14 -0.75 4.13 4.86 1tq8A1 VAL 98 HB -0.22 -0.01 -0.01 -0.04 2.12 1.85 1tq8A1 VAL 98 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 1tq8A1 VAL 98 HG23 -0.07 -0.00 -0.44 -0.04 0.95 0.40 1tq8A1 GLU 99 H -0.01 0.66 0.41 -0.55 8.60 9.12 1tq8A1 GLU 99 HA 0.01 0.11 0.82 -0.75 4.29 4.48 1tq8A1 GLU 99 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 1tq8A1 GLU 99 HB3 0.02 0.03 -0.08 -0.04 1.99 1.91 1tq8A1 GLU 99 HG2 0.00 0.08 -0.01 -0.04 2.34 2.37 1tq8A1 GLU 99 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 1tq8A1 GLU 100 H 0.02 0.12 0.18 -0.55 8.60 8.38 1tq8A1 GLU 100 HA -0.00 0.25 0.96 -0.75 4.29 4.75 1tq8A1 GLU 100 HB2 0.03 -0.04 0.05 -0.04 2.09 2.08 1tq8A1 GLU 100 HB3 0.03 0.02 -0.03 -0.04 1.99 1.96 1tq8A1 GLU 100 HG2 0.06 -0.02 0.06 -0.04 2.34 2.40 1tq8A1 GLU 100 HG3 0.09 0.01 -0.34 -0.04 2.34 2.06 1tq8A1 ARG 101 H -0.00 0.40 0.26 -0.55 8.46 8.57 1tq8A1 ARG 101 HA 0.02 0.11 0.67 -0.75 4.34 4.39 1tq8A1 ARG 101 HB2 0.00 0.02 -0.52 -0.04 1.90 1.37 1tq8A1 ARG 101 HB3 -0.01 -0.10 -0.11 -0.04 1.80 1.55 1tq8A1 ARG 101 HG2 -0.00 -0.07 -0.14 -0.04 1.67 1.41 1tq8A1 ARG 101 HG3 0.00 0.09 0.02 -0.04 1.67 1.74 1tq8A1 ARG 101 HD2 0.01 0.03 0.02 -0.04 3.22 3.25 1tq8A1 ARG 101 HD3 0.00 -0.00 -0.16 -0.04 3.22 3.02 1tq8A1 PRO 102 HA -0.07 0.16 0.78 -0.51 4.44 4.80 1tq8A1 PRO 102 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.15 1tq8A1 PRO 102 HB3 -0.21 -0.01 0.05 -0.04 2.02 1.80 1tq8A1 PRO 102 HG2 -0.02 0.03 0.01 -0.04 2.03 2.02 1tq8A1 PRO 102 HG3 -0.22 0.01 -0.08 -0.04 2.03 1.70 1tq8A1 PRO 102 HD2 0.02 0.12 0.20 -0.04 3.68 3.97 1tq8A1 PRO 102 HD3 0.05 0.15 0.08 -0.04 3.65 3.89 1tq8A1 ILE 103 H -0.01 0.76 0.36 -0.55 8.25 8.82 1tq8A1 ILE 103 HA 0.00 0.16 0.76 -0.75 4.18 4.36 1tq8A1 ILE 103 HB 0.00 -0.06 -0.22 -0.04 1.89 1.57 1tq8A1 ILE 103 HG12 -0.01 0.03 -0.32 -0.04 1.49 1.15 1tq8A1 ILE 103 HG13 -0.01 -0.05 -0.20 -0.04 1.21 0.91 1tq8A1 ILE 103 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 1tq8A1 ILE 103 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.66 1tq8A1 VAL 104 H 0.02 0.22 0.11 -0.55 8.24 8.04 1tq8A1 VAL 104 HA 0.09 0.19 1.02 -0.75 4.13 4.67 1tq8A1 VAL 104 HB 0.03 0.03 0.03 -0.04 2.12 2.16 1tq8A1 VAL 104 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 1tq8A1 VAL 104 HG23 0.07 0.00 -0.18 -0.04 0.95 0.79 1tq8A1 GLY 105 H 0.05 0.19 0.16 -0.55 8.43 8.29 1tq8A1 GLY 105 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1tq8A1 GLY 105 HA3 0.02 0.08 0.52 -0.51 4.01 4.12 1tq8A1 ALA 106 H 0.00 0.12 0.14 -0.55 8.40 8.12 1tq8A1 ALA 106 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1tq8A1 ALA 106 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 1tq8A1 PRO 107 HA -0.00 0.09 0.29 -0.51 4.44 4.31 1tq8A1 PRO 107 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1tq8A1 PRO 107 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1tq8A1 PRO 107 HG2 -0.01 -0.10 0.12 -0.04 2.03 1.99 1tq8A1 PRO 107 HG3 -0.01 0.08 0.07 -0.04 2.03 2.14 1tq8A1 PRO 107 HD2 -0.01 0.02 0.27 -0.04 3.68 3.92 1tq8A1 PRO 107 HD3 -0.01 0.35 0.26 -0.04 3.65 4.21 1tq8A1 VAL 108 H -0.01 0.15 -0.08 -0.55 8.24 7.76 1tq8A1 VAL 108 HA -0.01 0.11 0.42 -0.75 4.13 3.90 1tq8A1 VAL 108 HB -0.01 -0.02 0.07 -0.04 2.12 2.13 1tq8A1 VAL 108 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1tq8A1 VAL 108 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1tq8A1 ASP 109 H -0.00 0.10 -0.24 -0.55 8.40 7.71 1tq8A1 ASP 109 HA -0.01 0.07 0.38 -0.75 4.63 4.32 1tq8A1 ASP 109 HB2 -0.00 0.07 0.09 -0.04 2.71 2.83 1tq8A1 ASP 109 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1tq8A1 ALA 110 H -0.00 0.42 -0.26 -0.55 8.40 8.01 1tq8A1 ALA 110 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1tq8A1 ALA 110 HB3 0.00 0.06 0.02 -0.04 1.41 1.46 1tq8A1 LEU 111 H -0.01 0.53 -0.18 -0.55 8.37 8.17 1tq8A1 LEU 111 HA -0.01 0.02 0.34 -0.75 4.35 3.95 1tq8A1 LEU 111 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1tq8A1 LEU 111 HB3 -0.01 0.08 0.13 -0.04 1.64 1.79 1tq8A1 LEU 111 HG -0.02 -0.00 -0.19 -0.04 1.64 1.39 1tq8A1 LEU 111 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1tq8A1 LEU 111 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 1tq8A1 VAL 112 H -0.01 0.58 -0.13 -0.55 8.24 8.12 1tq8A1 VAL 112 HA -0.02 0.02 0.38 -0.75 4.13 3.76 1tq8A1 VAL 112 HB -0.01 0.10 0.14 -0.04 2.12 2.31 1tq8A1 VAL 112 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1tq8A1 VAL 112 HG23 -0.01 0.03 0.01 -0.04 0.95 0.93 1tq8A1 ASN 113 H -0.01 0.46 -0.28 -0.55 8.53 8.15 1tq8A1 ASN 113 HA -0.01 0.01 0.40 -0.75 4.76 4.42 1tq8A1 ASN 113 HB2 -0.00 0.04 0.14 -0.04 2.88 3.02 1tq8A1 ASN 113 HB3 -0.00 0.15 0.17 -0.04 2.79 3.06 1tq8A1 ASN 113 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 1tq8A1 ASN 113 HD22 -0.00 0.04 -0.12 -0.04 7.74 7.62 1tq8A1 LEU 114 H -0.01 0.57 -0.12 -0.55 8.37 8.27 1tq8A1 LEU 114 HA -0.01 0.02 0.41 -0.75 4.35 4.02 1tq8A1 LEU 114 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 1tq8A1 LEU 114 HB3 -0.01 0.08 0.13 -0.04 1.64 1.80 1tq8A1 LEU 114 HG -0.01 0.00 -0.26 -0.04 1.64 1.32 1tq8A1 LEU 114 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1tq8A1 LEU 114 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 1tq8A1 ALA 115 H -0.02 0.64 -0.14 -0.55 8.40 8.33 1tq8A1 ALA 115 HA -0.03 -0.04 0.31 -0.75 4.34 3.83 1tq8A1 ALA 115 HB3 -0.04 0.03 0.04 -0.04 1.41 1.41 1tq8A1 ASP 116 H -0.02 0.45 -0.30 -0.55 8.40 7.99 1tq8A1 ASP 116 HA -0.02 0.06 0.51 -0.75 4.63 4.43 1tq8A1 ASP 116 HB2 -0.01 0.09 0.17 -0.04 2.71 2.92 1tq8A1 ASP 116 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 1tq8A1 GLU 117 H -0.01 0.63 -0.03 -0.55 8.60 8.64 1tq8A1 GLU 117 HA -0.00 0.01 0.43 -0.75 4.29 3.98 1tq8A1 GLU 117 HB2 -0.00 0.18 0.17 -0.04 2.09 2.39 1tq8A1 GLU 117 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 1tq8A1 GLU 117 HG2 -0.00 -0.06 -0.00 -0.04 2.34 2.24 1tq8A1 GLU 117 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33 1tq8A1 GLU 118 H -0.01 0.58 -0.18 -0.55 8.60 8.44 1tq8A1 GLU 118 HA -0.00 0.14 0.74 -0.75 4.29 4.42 1tq8A1 GLU 118 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.07 1tq8A1 GLU 118 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.92 1tq8A1 GLU 118 HG2 -0.00 -0.04 -0.21 -0.04 2.34 2.05 1tq8A1 GLU 118 HG3 -0.00 -0.06 -0.10 -0.04 2.34 2.14 1tq8A1 LYS 119 H -0.01 0.23 -0.50 -0.55 8.42 7.58 1tq8A1 LYS 119 HA -0.01 0.06 0.38 -0.75 4.32 3.99 1tq8A1 LYS 119 HB2 0.00 0.10 -0.26 -0.04 1.87 1.67 1tq8A1 LYS 119 HB3 0.00 -0.07 0.20 -0.04 1.79 1.88 1tq8A1 LYS 119 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1tq8A1 LYS 119 HG3 -0.00 0.15 -0.09 -0.04 1.46 1.48 1tq8A1 LYS 119 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1tq8A1 LYS 119 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1tq8A1 LYS 119 HE2 0.00 0.11 -0.11 -0.04 2.99 2.95 1tq8A1 LYS 119 HE3 0.00 0.05 -0.20 -0.04 2.99 2.81 1tq8A1 ALA 120 H -0.02 0.27 -0.04 -0.55 8.40 8.05 1tq8A1 ALA 120 HA -0.02 0.11 0.41 -0.75 4.34 4.09 1tq8A1 ALA 120 HB3 -0.04 -0.05 0.02 -0.04 1.41 1.30 1tq8A1 ASP 121 H -0.03 0.45 0.40 -0.55 8.40 8.67 1tq8A1 ASP 121 HA -0.03 0.20 0.86 -0.75 4.63 4.90 1tq8A1 ASP 121 HB2 0.23 -0.01 0.18 -0.04 2.71 3.06 1tq8A1 ASP 121 HB3 0.08 0.12 0.04 -0.04 2.70 2.90 1tq8A1 LEU 122 H -0.12 0.21 0.24 -0.55 8.37 8.14 1tq8A1 LEU 122 HA -0.26 0.12 0.75 -0.75 4.35 4.20 1tq8A1 LEU 122 HB2 -1.34 0.10 -0.13 -0.04 1.64 0.22 1tq8A1 LEU 122 HB3 -0.45 -0.05 -0.02 -0.04 1.64 1.08 1tq8A1 LEU 122 HG -0.24 -0.03 -0.43 -0.04 1.64 0.90 1tq8A1 LEU 122 HD13 -0.31 -0.02 0.04 -0.04 0.93 0.61 1tq8A1 LEU 122 HD23 -0.38 0.00 -0.10 -0.04 0.89 0.37 1tq8A1 LEU 123 H -0.12 0.20 0.18 -0.55 8.37 8.08 1tq8A1 LEU 123 HA -0.07 0.32 1.08 -0.75 4.35 4.93 1tq8A1 LEU 123 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.59 1tq8A1 LEU 123 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 1tq8A1 LEU 123 HG -0.07 -0.03 -0.13 -0.04 1.64 1.37 1tq8A1 LEU 123 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1tq8A1 LEU 123 HD23 -0.05 0.03 -0.11 -0.04 0.89 0.71 1tq8A1 VAL 124 H -0.05 0.65 0.46 -0.55 8.24 8.75 1tq8A1 VAL 124 HA -0.04 0.18 1.07 -0.75 4.13 4.58 1tq8A1 VAL 124 HB -0.04 -0.04 0.10 -0.04 2.12 2.09 1tq8A1 VAL 124 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1tq8A1 VAL 124 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 1tq8A1 VAL 125 H -0.02 0.31 0.22 -0.55 8.24 8.20 1tq8A1 VAL 125 HA -0.02 0.17 0.85 -0.75 4.13 4.37 1tq8A1 VAL 125 HB -0.02 0.04 0.05 -0.04 2.12 2.16 1tq8A1 VAL 125 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 1tq8A1 VAL 125 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.72 1tq8A1 GLY 126 H -0.01 0.12 0.13 -0.55 8.43 8.13 1tq8A1 GLY 126 HA2 -0.01 0.15 0.70 -0.51 4.01 4.35 1tq8A1 GLY 126 HA3 -0.01 0.03 0.13 -0.51 4.01 3.65 1tq8A1 ASN 127 H -0.01 0.14 0.11 -0.55 8.53 8.23 1tq8A1 ASN 127 HA -0.01 0.04 0.38 -0.75 4.76 4.41 1tq8A1 ASN 127 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 1tq8A1 ASN 127 HB3 -0.00 -0.00 -0.03 -0.04 2.79 2.71 1tq8A1 ASN 127 HD21 -0.00 0.44 0.12 -0.04 7.03 7.55 1tq8A1 ASN 127 HD22 -0.00 0.00 -0.13 -0.04 7.74 7.57 1tq8A1 VAL 128 H -0.01 0.34 0.24 -0.55 8.24 8.27 1tq8A1 VAL 128 HA -0.01 0.08 0.45 -0.75 4.13 3.90 1tq8A1 VAL 128 HB -0.01 0.12 -0.15 -0.04 2.12 2.04 1tq8A1 VAL 128 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1tq8A1 VAL 128 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 1tq8A1 GLY 129 H -0.01 0.29 0.18 -0.55 8.43 8.35 1tq8A1 GLY 129 HA2 -0.01 0.05 0.36 -0.51 4.01 3.91 1tq8A1 GLY 129 HA3 -0.00 0.14 0.38 -0.51 4.01 4.01 1tq8A1 LEU 130 H -0.00 0.24 0.13 -0.55 8.37 8.19 1tq8A1 LEU 130 HA -0.00 0.17 0.83 -0.75 4.35 4.59 1tq8A1 LEU 130 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.67 1tq8A1 LEU 130 HB3 -0.00 -0.11 0.11 -0.04 1.64 1.60 1tq8A1 LEU 130 HG -0.01 -0.01 -0.10 -0.04 1.64 1.47 1tq8A1 LEU 130 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1tq8A1 LEU 130 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.87 1tq8A1 SER 131 H -0.00 0.14 0.13 -0.55 8.46 8.17 1tq8A1 SER 131 HA -0.00 0.29 0.80 -0.75 4.49 4.82 1tq8A1 SER 131 HB2 -0.00 0.04 0.14 -0.04 3.95 4.08 1tq8A1 SER 131 HB3 -0.00 0.06 -0.02 -0.04 3.93 3.92 1tq8A1 THR 132 H -0.00 -0.05 -0.15 -0.55 8.28 7.53 1tq8A1 THR 132 HA -0.00 0.24 0.62 -0.75 4.39 4.50 1tq8A1 THR 132 HB -0.00 -0.01 0.16 -0.04 4.32 4.42 1tq8A1 THR 132 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 1tq8A1 ILE 133 H -0.00 0.18 0.15 -0.55 8.25 8.02 1tq8A1 ILE 133 HA -0.00 0.16 0.35 -0.75 4.18 3.94 1tq8A1 ILE 133 HB -0.00 -0.08 0.16 -0.04 1.89 1.93 1tq8A1 ILE 133 HG12 -0.00 0.07 0.06 -0.04 1.49 1.58 1tq8A1 ILE 133 HG13 -0.00 -0.05 0.13 -0.04 1.21 1.25 1tq8A1 ILE 133 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 1tq8A1 ILE 133 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 1tq8A1 ALA 134 H -0.00 0.07 -0.09 -0.55 8.40 7.84 1tq8A1 ALA 134 HA -0.00 0.12 0.36 -0.75 4.34 4.06 1tq8A1 ALA 134 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1tq8A1 GLY 135 H -0.00 -0.06 -0.35 -0.55 8.43 7.47 1tq8A1 GLY 135 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 1tq8A1 GLY 135 HA3 -0.00 -0.11 0.17 -0.51 4.01 3.55 1tq8A1 ARG 136 H -0.00 0.50 -0.33 -0.55 8.46 8.08 1tq8A1 ARG 136 HA -0.00 0.07 0.58 -0.75 4.34 4.23 1tq8A1 ARG 136 HB2 -0.00 0.06 0.07 -0.04 1.90 1.99 1tq8A1 ARG 136 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.69 1tq8A1 ARG 136 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.62 1tq8A1 ARG 136 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1tq8A1 ARG 136 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1tq8A1 ARG 136 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.18 1tq8A1 LEU 137 H -0.00 0.57 0.03 -0.55 8.37 8.42 1tq8A1 LEU 137 HA -0.00 0.03 0.40 -0.75 4.35 4.03 1tq8A1 LEU 137 HB2 -0.00 0.14 0.13 -0.04 1.64 1.88 1tq8A1 LEU 137 HB3 -0.00 -0.01 -0.01 -0.04 1.64 1.58 1tq8A1 LEU 137 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 1tq8A1 LEU 137 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1tq8A1 LEU 137 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 1tq8A1 LEU 138 H -0.00 0.53 -0.20 -0.55 8.37 8.15 1tq8A1 LEU 138 HA -0.00 0.12 0.59 -0.75 4.35 4.30 1tq8A1 LEU 138 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 1tq8A1 LEU 138 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.66 1tq8A1 LEU 138 HG -0.00 0.04 0.04 -0.04 1.64 1.67 1tq8A1 LEU 138 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1tq8A1 LEU 138 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1tq8A1 GLY 139 H -0.00 0.29 -0.54 -0.55 8.43 7.63 1tq8A1 GLY 139 HA2 -0.00 0.01 0.49 -0.51 4.01 3.99 1tq8A1 GLY 139 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 1tq8A1 SER 140 H -0.00 0.07 0.20 -0.55 8.46 8.19 1tq8A1 SER 140 HA -0.00 0.24 0.84 -0.75 4.49 4.82 1tq8A1 SER 140 HB2 -0.00 0.01 0.14 -0.04 3.95 4.06 1tq8A1 SER 140 HB3 -0.00 0.09 0.07 -0.04 3.93 4.05 1tq8A1 VAL 141 H 0.00 0.20 0.17 -0.55 8.24 8.06 1tq8A1 VAL 141 HA -0.00 0.12 0.49 -0.75 4.13 3.99 1tq8A1 VAL 141 HB 0.00 0.03 0.14 -0.04 2.12 2.25 1tq8A1 VAL 141 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1tq8A1 VAL 141 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1tq8A1 PRO 142 HA 0.00 0.10 0.41 -0.51 4.44 4.45 1tq8A1 PRO 142 HB2 0.00 0.08 -0.05 -0.04 2.28 2.27 1tq8A1 PRO 142 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1tq8A1 PRO 142 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 1tq8A1 PRO 142 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 1tq8A1 PRO 142 HD2 0.00 -0.09 0.15 -0.04 3.68 3.70 1tq8A1 PRO 142 HD3 0.00 0.18 0.13 -0.04 3.65 3.93 1tq8A1 ALA 143 H -0.00 0.11 -0.45 -0.55 8.40 7.51 1tq8A1 ALA 143 HA -0.00 0.10 0.46 -0.75 4.34 4.14 1tq8A1 ALA 143 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1tq8A1 ASN 144 H -0.00 0.28 -0.19 -0.55 8.53 8.08 1tq8A1 ASN 144 HA -0.00 0.04 0.43 -0.75 4.76 4.47 1tq8A1 ASN 144 HB2 -0.00 0.15 0.17 -0.04 2.88 3.16 1tq8A1 ASN 144 HB3 -0.00 0.02 0.12 -0.04 2.79 2.89 1tq8A1 ASN 144 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.95 1tq8A1 ASN 144 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 1tq8A1 VAL 145 H 0.00 0.66 -0.04 -0.55 8.24 8.31 1tq8A1 VAL 145 HA 0.00 0.00 0.40 -0.75 4.13 3.79 1tq8A1 VAL 145 HB 0.00 0.07 0.09 -0.04 2.12 2.24 1tq8A1 VAL 145 HG13 0.00 0.00 -0.14 -0.04 0.97 0.80 1tq8A1 VAL 145 HG23 0.00 0.03 -0.00 -0.04 0.95 0.93 1tq8A1 SER 146 H 0.00 0.41 -0.25 -0.55 8.46 8.08 1tq8A1 SER 146 HA 0.00 0.14 0.32 -0.75 4.49 4.20 1tq8A1 SER 146 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1tq8A1 SER 146 HB3 -0.00 0.10 0.16 -0.04 3.93 4.15 1tq8A1 ARG 147 H -0.00 0.36 -0.36 -0.55 8.46 7.90 1tq8A1 ARG 147 HA -0.00 0.04 0.51 -0.75 4.34 4.13 1tq8A1 ARG 147 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 1tq8A1 ARG 147 HB3 -0.00 0.08 0.11 -0.04 1.80 1.94 1tq8A1 ARG 147 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.55 1tq8A1 ARG 147 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1tq8A1 ARG 147 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.05 1tq8A1 ARG 147 HD3 -0.00 -0.04 -0.10 -0.04 3.22 3.04 1tq8A1 ARG 148 H -0.00 0.68 0.06 -0.55 8.46 8.64 1tq8A1 ARG 148 HA 0.00 -0.02 0.40 -0.75 4.34 3.96 1tq8A1 ARG 148 HB2 0.00 -0.01 0.25 -0.04 1.90 2.10 1tq8A1 ARG 148 HB3 0.00 -0.05 0.00 -0.04 1.80 1.72 1tq8A1 ARG 148 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1tq8A1 ARG 148 HG3 0.00 -0.08 -0.15 -0.04 1.67 1.40 1tq8A1 ARG 148 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1tq8A1 ARG 148 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1tq8A1 ALA 149 H 0.00 0.64 -0.01 -0.55 8.40 8.48 1tq8A1 ALA 149 HA 0.00 0.11 0.60 -0.75 4.34 4.29 1tq8A1 ALA 149 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 1tq8A1 LYS 150 H 0.00 0.32 -0.78 -0.55 8.42 7.40 1tq8A1 LYS 150 HA 0.00 0.06 0.35 -0.75 4.32 3.98 1tq8A1 LYS 150 HB2 0.00 0.03 -0.16 -0.04 1.87 1.70 1tq8A1 LYS 150 HB3 0.00 -0.08 0.19 -0.04 1.79 1.86 1tq8A1 LYS 150 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1tq8A1 LYS 150 HG3 0.00 0.23 0.00 -0.04 1.46 1.65 1tq8A1 LYS 150 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1tq8A1 LYS 150 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1tq8A1 LYS 150 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1tq8A1 LYS 150 HE3 0.00 -0.05 0.01 -0.04 2.99 2.90 1tq8A1 VAL 151 H 0.00 0.34 -0.14 -0.55 8.24 7.89 1tq8A1 VAL 151 HA 0.00 0.13 0.86 -0.75 4.13 4.37 1tq8A1 VAL 151 HB 0.00 0.21 -0.17 -0.04 2.12 2.12 1tq8A1 VAL 151 HG13 0.00 -0.04 -0.26 -0.04 0.97 0.63 1tq8A1 VAL 151 HG23 0.01 0.03 0.07 -0.04 0.95 1.01 1tq8A1 ASP 152 H 0.01 0.14 0.14 -0.55 8.40 8.13 1tq8A1 ASP 152 HA 0.00 0.08 0.66 -0.75 4.63 4.61 1tq8A1 ASP 152 HB2 0.01 -0.00 0.08 -0.04 2.71 2.75 1tq8A1 ASP 152 HB3 0.01 0.03 -0.02 -0.04 2.70 2.67 1tq8A1 VAL 153 H 0.00 0.18 0.19 -0.55 8.24 8.06 1tq8A1 VAL 153 HA 0.01 0.19 0.92 -0.75 4.13 4.49 1tq8A1 VAL 153 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1tq8A1 VAL 153 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 1tq8A1 VAL 153 HG23 0.00 0.05 -0.18 -0.04 0.95 0.78 1tq8A1 LEU 154 H 0.02 0.23 0.11 -0.55 8.37 8.18 1tq8A1 LEU 154 HA 0.02 0.18 0.99 -0.75 4.35 4.78 1tq8A1 LEU 154 HB2 0.04 0.03 -0.13 -0.04 1.64 1.54 1tq8A1 LEU 154 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 1tq8A1 LEU 154 HG 0.07 -0.04 -0.42 -0.04 1.64 1.21 1tq8A1 LEU 154 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 1tq8A1 LEU 154 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 1tq8A1 ILE 155 H 0.02 0.22 0.13 -0.55 8.25 8.07 1tq8A1 ILE 155 HA 0.03 0.14 0.84 -0.75 4.18 4.43 1tq8A1 ILE 155 HB 0.02 0.00 0.12 -0.04 1.89 1.99 1tq8A1 ILE 155 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 1tq8A1 ILE 155 HG13 0.01 -0.04 -0.18 -0.04 1.21 0.96 1tq8A1 ILE 155 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1tq8A1 ILE 155 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1tq8A1 VAL 156 H 0.04 0.18 0.13 -0.55 8.24 8.03 1tq8A1 VAL 156 HA 0.11 0.12 0.77 -0.75 4.13 4.38 1tq8A1 VAL 156 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 1tq8A1 VAL 156 HG13 -0.02 0.08 -0.05 -0.04 0.97 0.95 1tq8A1 VAL 156 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1tq8A1 HIS 157 H 0.29 0.15 0.16 -0.55 8.41 8.46 1tq8A1 HIS 157 HA 0.01 0.02 0.39 -0.75 4.63 4.29 1tq8A1 HIS 157 HB2 0.01 -0.01 0.15 -0.04 3.26 3.37 1tq8A1 HIS 157 HB3 0.01 0.00 0.12 -0.04 3.20 3.29 1tq8A1 HIS 157 HD2 0.02 0.19 -0.08 -0.04 6.97 7.05 1tq8A1 HIS 157 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 1tq8A1 THR 158 H 0.07 0.13 0.19 -0.55 8.28 8.12 1tq8A1 THR 158 HA -0.17 0.25 0.87 -0.75 4.39 4.58 1tq8A1 THR 158 HB -0.03 -0.05 0.12 -0.04 4.32 4.31 1tq8A1 THR 158 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.10 1tq8A1 THR 159 H -0.05 0.15 0.05 -0.55 8.28 7.88 1tq8A1 THR 159 HA 0.03 0.12 0.13 -0.75 4.39 3.92 1tq8A1 THR 159 HB 0.01 0.04 0.07 -0.04 4.32 4.40 1tq8A1 THR 159 HG23 -0.01 0.01 0.05 -0.04 1.22 1.22