============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 4 0.900 -20.716 10.349 -25.511 -99.200 -91.000 PHE 22 1.000 -33.152 11.064 -22.643 -99.200 -91.000 TYR 27 0.840 -29.089 15.257 -23.802 -99.200 -91.000 PHE 30 1.000 -22.994 5.609 -26.864 -99.200 -91.000 HIS 38 0.900 -21.845 -4.553 -15.948 -99.200 -91.000 TYR 44 0.840 -19.038 3.232 -27.599 -99.200 -91.000 PHE 75 1.000 -33.666 2.073 -10.841 -99.200 -91.000 TYR 96 0.840 -38.659 4.026 -9.402 -99.200 -91.000 PHE 101 1.000 -41.535 8.361 -21.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhfA1 GLN 2 HA -0.02 -0.11 0.18 -0.75 4.36 3.65 1xhfA1 THR 3 H -0.02 0.04 0.08 -0.55 8.28 7.84 1xhfA1 THR 3 HA 0.02 0.22 0.84 -0.75 4.39 4.72 1xhfA1 THR 3 HB 0.07 0.04 0.12 -0.04 4.32 4.51 1xhfA1 THR 3 HG23 0.08 -0.03 0.08 -0.04 1.22 1.31 1xhfA1 PRO 4 HA -0.23 0.03 0.33 -0.51 4.44 4.06 1xhfA1 PRO 4 HB2 -0.85 -0.05 -0.02 -0.04 2.28 1.32 1xhfA1 PRO 4 HB3 -0.44 0.03 -0.00 -0.04 2.02 1.57 1xhfA1 PRO 4 HG2 -0.43 0.02 0.03 -0.04 2.03 1.60 1xhfA1 PRO 4 HG3 -0.19 0.11 0.03 -0.04 2.03 1.94 1xhfA1 PRO 4 HD2 0.12 0.11 0.14 -0.04 3.68 4.00 1xhfA1 PRO 4 HD3 0.01 0.25 0.29 -0.04 3.65 4.15 1xhfA1 HIS 5 H -0.15 0.14 0.22 -0.55 8.41 8.07 1xhfA1 HIS 5 HA 0.11 0.30 1.05 -0.75 4.63 5.33 1xhfA1 HIS 5 HB2 -0.06 0.03 0.40 -0.04 3.26 3.60 1xhfA1 HIS 5 HB3 0.07 -0.05 0.02 -0.04 3.20 3.20 1xhfA1 HIS 5 HD2 0.10 0.04 -0.31 -0.04 6.97 6.76 1xhfA1 HIS 5 HE1 0.10 -0.08 0.05 -0.04 7.75 7.77 1xhfA1 ILE 6 H 0.13 0.73 0.28 -0.55 8.25 8.83 1xhfA1 ILE 6 HA -0.12 0.20 0.84 -0.75 4.18 4.35 1xhfA1 ILE 6 HB -0.12 -0.07 0.01 -0.04 1.89 1.68 1xhfA1 ILE 6 HG12 -0.01 0.12 -0.15 -0.04 1.49 1.41 1xhfA1 ILE 6 HG13 -0.27 -0.03 -0.16 -0.04 1.21 0.71 1xhfA1 ILE 6 HG23 -0.54 -0.01 -0.24 -0.04 0.93 0.10 1xhfA1 ILE 6 HD13 -0.39 -0.01 -0.38 -0.04 0.88 0.06 1xhfA1 LEU 7 H -0.08 0.79 0.35 -0.55 8.37 8.88 1xhfA1 LEU 7 HA 0.06 0.17 0.92 -0.75 4.35 4.75 1xhfA1 LEU 7 HB2 -0.08 -0.00 -0.09 -0.04 1.64 1.42 1xhfA1 LEU 7 HB3 -0.08 0.03 0.12 -0.04 1.64 1.67 1xhfA1 LEU 7 HG -0.05 -0.03 -0.48 -0.04 1.64 1.04 1xhfA1 LEU 7 HD13 0.02 0.02 -0.37 -0.04 0.93 0.56 1xhfA1 LEU 7 HD23 -0.08 -0.00 -0.22 -0.04 0.89 0.55 1xhfA1 ILE 8 H 0.01 0.81 0.26 -0.55 8.25 8.79 1xhfA1 ILE 8 HA -0.05 0.15 0.88 -0.75 4.18 4.41 1xhfA1 ILE 8 HB 0.02 0.02 0.15 -0.04 1.89 2.04 1xhfA1 ILE 8 HG12 0.00 -0.01 -0.16 -0.04 1.49 1.28 1xhfA1 ILE 8 HG13 -0.06 -0.02 -0.37 -0.04 1.21 0.72 1xhfA1 ILE 8 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 1xhfA1 ILE 8 HD13 0.14 -0.01 -0.23 -0.04 0.88 0.74 1xhfA1 VAL 9 H -0.04 0.85 0.25 -0.55 8.24 8.75 1xhfA1 VAL 9 HA -0.01 0.17 0.88 -0.75 4.13 4.42 1xhfA1 VAL 9 HB -0.05 0.13 0.03 -0.04 2.12 2.20 1xhfA1 VAL 9 HG13 -0.02 -0.05 -0.33 -0.04 0.97 0.52 1xhfA1 VAL 9 HG23 -0.06 -0.00 -0.25 -0.04 0.95 0.60 1xhfA1 GLU 10 H 0.00 0.66 0.25 -0.55 8.60 8.97 1xhfA1 GLU 10 HA 0.01 0.06 0.74 -0.75 4.29 4.35 1xhfA1 GLU 10 HB2 0.01 0.18 -0.29 -0.04 2.09 1.94 1xhfA1 GLU 10 HB3 0.02 0.02 -0.15 -0.04 1.99 1.83 1xhfA1 GLU 10 HG2 0.03 -0.04 -0.21 -0.04 2.34 2.08 1xhfA1 GLU 10 HG3 0.03 -0.03 -0.28 -0.04 2.34 2.01 1xhfA1 ASP 11 H 0.02 0.15 0.19 -0.55 8.40 8.22 1xhfA1 ASP 11 HA 0.02 0.20 0.76 -0.75 4.63 4.85 1xhfA1 ASP 11 HB2 0.02 -0.04 0.17 -0.04 2.71 2.82 1xhfA1 ASP 11 HB3 0.02 0.18 0.17 -0.04 2.70 3.03 1xhfA1 GLU 12 H 0.02 0.07 -0.01 -0.55 8.60 8.14 1xhfA1 GLU 12 HA 0.02 0.19 0.90 -0.75 4.29 4.65 1xhfA1 GLU 12 HB2 0.03 -0.01 0.18 -0.04 2.09 2.26 1xhfA1 GLU 12 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 1xhfA1 GLU 12 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 1xhfA1 GLU 12 HG3 0.02 0.01 -0.01 -0.04 2.34 2.33 1xhfA1 LEU 13 H 0.02 0.23 0.14 -0.55 8.37 8.21 1xhfA1 LEU 13 HA 0.02 0.15 0.05 -0.75 4.35 3.81 1xhfA1 LEU 13 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 1xhfA1 LEU 13 HB3 0.01 0.09 0.07 -0.04 1.64 1.77 1xhfA1 LEU 13 HG 0.01 -0.00 -0.25 -0.04 1.64 1.36 1xhfA1 LEU 13 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1xhfA1 LEU 13 HD23 0.01 -0.03 0.09 -0.04 0.89 0.92 1xhfA1 VAL 14 H 0.02 0.06 -0.15 -0.55 8.24 7.62 1xhfA1 VAL 14 HA 0.02 0.16 0.54 -0.75 4.13 4.09 1xhfA1 VAL 14 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 1xhfA1 VAL 14 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1xhfA1 VAL 14 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1xhfA1 THR 15 H 0.04 0.05 -0.13 -0.55 8.28 7.69 1xhfA1 THR 15 HA 0.09 0.06 0.48 -0.75 4.39 4.26 1xhfA1 THR 15 HB 0.05 0.13 0.08 -0.04 4.32 4.55 1xhfA1 THR 15 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 1xhfA1 ARG 16 H 0.04 0.53 -0.23 -0.55 8.46 8.25 1xhfA1 ARG 16 HA 0.05 0.05 0.28 -0.75 4.34 3.96 1xhfA1 ARG 16 HB2 0.03 0.04 -0.10 -0.04 1.90 1.83 1xhfA1 ARG 16 HB3 0.03 0.03 -0.07 -0.04 1.80 1.74 1xhfA1 ARG 16 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.51 1xhfA1 ARG 16 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 1xhfA1 ARG 16 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 1xhfA1 ARG 16 HD3 0.02 0.28 0.02 -0.04 3.22 3.49 1xhfA1 ASN 17 H 0.03 0.50 -0.25 -0.55 8.53 8.26 1xhfA1 ASN 17 HA 0.02 0.06 0.47 -0.75 4.76 4.56 1xhfA1 ASN 17 HB2 0.02 0.06 0.22 -0.04 2.88 3.14 1xhfA1 ASN 17 HB3 0.01 -0.03 0.01 -0.04 2.79 2.74 1xhfA1 ASN 17 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.92 1xhfA1 ASN 17 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 1xhfA1 THR 18 H 0.05 0.51 -0.14 -0.55 8.28 8.15 1xhfA1 THR 18 HA 0.03 0.02 0.48 -0.75 4.39 4.16 1xhfA1 THR 18 HB 0.10 0.15 0.21 -0.04 4.32 4.74 1xhfA1 THR 18 HG23 0.07 -0.02 -0.09 -0.04 1.22 1.15 1xhfA1 LEU 19 H 0.09 0.61 -0.09 -0.55 8.37 8.43 1xhfA1 LEU 19 HA 0.07 -0.00 0.45 -0.75 4.35 4.10 1xhfA1 LEU 19 HB2 0.10 0.10 0.06 -0.04 1.64 1.86 1xhfA1 LEU 19 HB3 0.21 -0.00 -0.12 -0.04 1.64 1.69 1xhfA1 LEU 19 HG 0.10 0.07 0.01 -0.04 1.64 1.77 1xhfA1 LEU 19 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1xhfA1 LEU 19 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.65 1xhfA1 LYS 20 H 0.07 0.58 -0.24 -0.55 8.42 8.29 1xhfA1 LYS 20 HA 0.12 0.03 0.38 -0.75 4.32 4.10 1xhfA1 LYS 20 HB2 0.04 0.07 0.10 -0.04 1.87 2.03 1xhfA1 LYS 20 HB3 0.03 0.13 0.12 -0.04 1.79 2.03 1xhfA1 LYS 20 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.30 1xhfA1 LYS 20 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1xhfA1 LYS 20 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1xhfA1 LYS 20 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1xhfA1 LYS 20 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1xhfA1 LYS 20 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1xhfA1 SER 21 H 0.03 0.30 -0.45 -0.55 8.46 7.79 1xhfA1 SER 21 HA 0.01 0.09 0.55 -0.75 4.49 4.38 1xhfA1 SER 21 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1xhfA1 SER 21 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1xhfA1 ILE 22 H -0.02 0.67 0.08 -0.55 8.25 8.44 1xhfA1 ILE 22 HA -0.11 0.00 0.49 -0.75 4.18 3.81 1xhfA1 ILE 22 HB -0.17 0.08 0.20 -0.04 1.89 1.96 1xhfA1 ILE 22 HG12 -0.06 -0.06 0.05 -0.04 1.49 1.38 1xhfA1 ILE 22 HG13 -0.02 0.12 0.11 -0.04 1.21 1.38 1xhfA1 ILE 22 HG23 -0.47 -0.01 -0.16 -0.04 0.93 0.24 1xhfA1 ILE 22 HD13 0.15 -0.04 -0.07 -0.04 0.88 0.89 1xhfA1 PHE 23 H 0.06 0.58 -0.29 -0.55 8.34 8.13 1xhfA1 PHE 23 HA -0.10 0.09 0.32 -0.75 4.62 4.18 1xhfA1 PHE 23 HB2 0.05 0.08 -0.03 -0.04 3.15 3.21 1xhfA1 PHE 23 HB3 0.16 -0.01 -0.11 -0.04 3.06 3.06 1xhfA1 PHE 23 HD2 0.10 0.08 -0.09 -0.04 7.28 7.32 1xhfA1 PHE 23 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.25 1xhfA1 PHE 23 HZ 0.00 0.00 -0.18 -0.04 7.32 7.10 1xhfA1 GLU 24 H 0.06 0.35 -0.27 -0.55 8.60 8.19 1xhfA1 GLU 24 HA 0.04 0.22 0.66 -0.75 4.29 4.46 1xhfA1 GLU 24 HB2 0.01 0.03 0.24 -0.04 2.09 2.33 1xhfA1 GLU 24 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.96 1xhfA1 GLU 24 HG2 0.01 0.10 0.13 -0.04 2.34 2.54 1xhfA1 GLU 24 HG3 0.04 0.05 0.11 -0.04 2.34 2.49 1xhfA1 ALA 25 H -0.04 0.66 -0.10 -0.55 8.40 8.37 1xhfA1 ALA 25 HA -0.05 -0.00 0.44 -0.75 4.34 3.98 1xhfA1 ALA 25 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 1xhfA1 GLU 26 H -0.16 0.22 -0.98 -0.55 8.60 7.14 1xhfA1 GLU 26 HA -0.20 0.10 0.80 -0.75 4.29 4.23 1xhfA1 GLU 26 HB2 -0.82 0.19 0.10 -0.04 2.09 1.52 1xhfA1 GLU 26 HB3 -0.98 -0.04 0.12 -0.04 1.99 1.05 1xhfA1 GLU 26 HG2 -0.26 0.17 -0.05 -0.04 2.34 2.17 1xhfA1 GLU 26 HG3 -0.25 -0.08 -0.01 -0.04 2.34 1.96 1xhfA1 GLY 27 H -0.08 0.77 -0.07 -0.55 8.43 8.51 1xhfA1 GLY 27 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 1xhfA1 GLY 27 HA3 0.03 0.04 0.62 -0.51 4.01 4.19 1xhfA1 TYR 28 H -0.01 0.30 -0.08 -0.55 8.29 7.96 1xhfA1 TYR 28 HA 0.07 0.15 0.61 -0.75 4.56 4.63 1xhfA1 TYR 28 HB2 0.12 -0.05 -0.13 -0.04 3.06 2.96 1xhfA1 TYR 28 HB3 0.05 0.08 -0.05 -0.04 2.98 3.02 1xhfA1 TYR 28 HD2 0.09 -0.02 -0.23 -0.04 7.15 6.96 1xhfA1 TYR 28 HE2 0.16 -0.03 -0.06 -0.04 6.85 6.88 1xhfA1 ASP 29 H 0.22 0.48 0.21 -0.55 8.40 8.76 1xhfA1 ASP 29 HA -0.02 0.07 0.83 -0.75 4.63 4.75 1xhfA1 ASP 29 HB2 0.28 0.09 0.15 -0.04 2.71 3.19 1xhfA1 ASP 29 HB3 -0.23 -0.04 -0.05 -0.04 2.70 2.34 1xhfA1 VAL 30 H -0.17 0.17 0.12 -0.55 8.24 7.81 1xhfA1 VAL 30 HA 0.02 0.25 0.90 -0.75 4.13 4.55 1xhfA1 VAL 30 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 1xhfA1 VAL 30 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.74 1xhfA1 VAL 30 HG23 0.11 0.05 -0.22 -0.04 0.95 0.85 1xhfA1 PHE 31 H 0.21 0.89 0.42 -0.55 8.34 9.32 1xhfA1 PHE 31 HA -0.12 0.13 0.90 -0.75 4.62 4.77 1xhfA1 PHE 31 HB2 -0.11 -0.00 0.04 -0.04 3.15 3.03 1xhfA1 PHE 31 HB3 -0.13 -0.03 0.03 -0.04 3.06 2.89 1xhfA1 PHE 31 HD2 -0.32 0.07 -0.10 -0.04 7.28 6.89 1xhfA1 PHE 31 HE2 -1.18 0.01 -0.09 -0.04 7.38 6.08 1xhfA1 PHE 31 HZ -0.67 0.00 -0.07 -0.04 7.32 6.54 1xhfA1 GLU 32 H 0.06 0.22 0.19 -0.55 8.60 8.53 1xhfA1 GLU 32 HA 0.02 0.30 0.99 -0.75 4.29 4.86 1xhfA1 GLU 32 HB2 0.00 -0.04 0.06 -0.04 2.09 2.08 1xhfA1 GLU 32 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 1xhfA1 GLU 32 HG2 0.01 0.06 -0.17 -0.04 2.34 2.19 1xhfA1 GLU 32 HG3 -0.03 -0.00 -0.39 -0.04 2.34 1.88 1xhfA1 ALA 33 H 0.01 0.72 0.42 -0.55 8.40 9.00 1xhfA1 ALA 33 HA 0.02 0.05 0.75 -0.75 4.34 4.40 1xhfA1 ALA 33 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 1xhfA1 THR 34 H 0.01 0.10 0.17 -0.55 8.28 8.01 1xhfA1 THR 34 HA 0.01 0.23 0.86 -0.75 4.39 4.74 1xhfA1 THR 34 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 1xhfA1 THR 34 HG23 0.01 0.04 -0.04 -0.04 1.22 1.20 1xhfA1 ASP 35 H 0.00 0.11 0.10 -0.55 8.40 8.06 1xhfA1 ASP 35 HA 0.01 0.25 0.41 -0.75 4.63 4.55 1xhfA1 ASP 35 HB2 0.02 -0.04 0.23 -0.04 2.71 2.88 1xhfA1 ASP 35 HB3 0.02 0.20 -0.08 -0.04 2.70 2.79 1xhfA1 GLY 36 H 0.02 0.17 0.15 -0.55 8.43 8.22 1xhfA1 GLY 36 HA2 -0.07 0.18 0.30 -0.51 4.01 3.92 1xhfA1 GLY 36 HA3 0.03 0.03 0.30 -0.51 4.01 3.87 1xhfA1 ALA 37 H 0.05 -0.01 -0.04 -0.55 8.40 7.86 1xhfA1 ALA 37 HA 0.11 0.14 0.49 -0.75 4.34 4.32 1xhfA1 ALA 37 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1xhfA1 GLU 38 H 0.03 -0.03 -0.32 -0.55 8.60 7.73 1xhfA1 GLU 38 HA 0.04 0.09 0.31 -0.75 4.29 3.98 1xhfA1 GLU 38 HB2 0.02 -0.08 0.19 -0.04 2.09 2.17 1xhfA1 GLU 38 HB3 0.03 0.11 0.18 -0.04 1.99 2.27 1xhfA1 GLU 38 HG2 0.03 0.08 0.00 -0.04 2.34 2.41 1xhfA1 GLU 38 HG3 0.02 -0.08 0.00 -0.04 2.34 2.25 1xhfA1 HIS 40 HA -0.01 -0.05 0.32 -0.75 4.63 4.13 1xhfA1 HIS 40 HB2 -0.00 0.04 0.12 -0.04 3.26 3.38 1xhfA1 HIS 40 HB3 -0.01 -0.04 -0.02 -0.04 3.20 3.09 1xhfA1 HIS 40 HD2 0.00 -0.09 -0.11 -0.04 6.97 6.73 1xhfA1 HIS 40 HE1 -0.01 0.06 -0.08 -0.04 7.75 7.67 1xhfA1 GLN 41 H 0.08 0.48 -0.78 -0.55 8.47 7.71 1xhfA1 GLN 41 HA 0.04 0.02 0.49 -0.75 4.36 4.15 1xhfA1 GLN 41 HB2 0.05 0.10 0.16 -0.04 2.15 2.42 1xhfA1 GLN 41 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 1xhfA1 GLN 41 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 1xhfA1 GLN 41 HG3 0.05 0.10 0.03 -0.04 2.39 2.52 1xhfA1 GLN 41 HE21 0.03 -0.11 -0.14 -0.04 6.97 6.71 1xhfA1 GLN 41 HE22 0.04 0.13 -0.21 -0.04 7.69 7.61 1xhfA1 ILE 42 H 0.04 0.59 0.26 -0.55 8.25 8.58 1xhfA1 ILE 42 HA 0.17 0.04 0.52 -0.75 4.18 4.15 1xhfA1 ILE 42 HB 0.01 0.05 -0.02 -0.04 1.89 1.89 1xhfA1 ILE 42 HG12 0.20 -0.04 0.02 -0.04 1.49 1.62 1xhfA1 ILE 42 HG13 0.11 -0.01 0.04 -0.04 1.21 1.31 1xhfA1 ILE 42 HG23 -0.11 -0.01 -0.24 -0.04 0.93 0.53 1xhfA1 ILE 42 HD13 0.08 -0.04 -0.03 -0.04 0.88 0.85 1xhfA1 LEU 43 H -0.01 0.12 -0.29 -0.55 8.37 7.65 1xhfA1 LEU 43 HA -0.05 0.08 0.45 -0.75 4.35 4.08 1xhfA1 LEU 43 HB2 0.02 0.09 0.06 -0.04 1.64 1.78 1xhfA1 LEU 43 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.61 1xhfA1 LEU 43 HG -0.07 -0.09 -0.09 -0.04 1.64 1.35 1xhfA1 LEU 43 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 1xhfA1 LEU 43 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.68 1xhfA1 SER 44 H 0.01 0.41 -0.17 -0.55 8.46 8.16 1xhfA1 SER 44 HA -0.02 0.09 0.61 -0.75 4.49 4.42 1xhfA1 SER 44 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.83 1xhfA1 SER 44 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.90 1xhfA1 GLU 45 H -0.07 0.25 -0.27 -0.55 8.60 7.96 1xhfA1 GLU 45 HA -0.21 0.08 0.61 -0.75 4.29 4.02 1xhfA1 GLU 45 HB2 -0.15 0.22 0.16 -0.04 2.09 2.28 1xhfA1 GLU 45 HB3 -0.86 -0.05 -0.08 -0.04 1.99 0.96 1xhfA1 GLU 45 HG2 -0.12 -0.03 0.00 -0.04 2.34 2.15 1xhfA1 GLU 45 HG3 -0.31 -0.07 0.01 -0.04 2.34 1.93 1xhfA1 TYR 46 H -0.06 0.47 -0.02 -0.55 8.29 8.13 1xhfA1 TYR 46 HA -0.08 0.16 0.98 -0.75 4.56 4.88 1xhfA1 TYR 46 HB2 -0.52 0.07 -0.08 -0.04 3.06 2.48 1xhfA1 TYR 46 HB3 -0.46 -0.04 -0.00 -0.04 2.98 2.43 1xhfA1 TYR 46 HD2 -0.07 0.03 0.01 -0.04 7.15 7.08 1xhfA1 TYR 46 HE2 0.10 -0.04 -0.03 -0.04 6.85 6.84 1xhfA1 ASP 47 H 0.15 0.11 0.10 -0.55 8.40 8.21 1xhfA1 ASP 47 HA -0.00 0.19 0.86 -0.75 4.63 4.92 1xhfA1 ASP 47 HB2 0.11 -0.05 0.14 -0.04 2.71 2.87 1xhfA1 ASP 47 HB3 0.04 -0.00 0.04 -0.04 2.70 2.74 1xhfA1 ILE 48 H -0.05 0.27 0.11 -0.55 8.25 8.04 1xhfA1 ILE 48 HA -0.06 0.13 0.70 -0.75 4.18 4.20 1xhfA1 ILE 48 HB -0.09 0.03 0.00 -0.04 1.89 1.79 1xhfA1 ILE 48 HG12 -0.17 0.14 -0.38 -0.04 1.49 1.05 1xhfA1 ILE 48 HG13 -0.17 -0.06 -0.28 -0.04 1.21 0.65 1xhfA1 ILE 48 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.52 1xhfA1 ILE 48 HD13 -0.57 0.02 -0.41 -0.04 0.88 -0.12 1xhfA1 ASN 49 H -0.06 0.68 0.39 -0.55 8.53 8.99 1xhfA1 ASN 49 HA -0.09 0.17 0.87 -0.75 4.76 4.96 1xhfA1 ASN 49 HB2 -0.16 -0.02 0.07 -0.04 2.88 2.74 1xhfA1 ASN 49 HB3 -0.12 0.02 0.11 -0.04 2.79 2.76 1xhfA1 ASN 49 HD21 -0.13 0.00 -0.14 -0.04 7.03 6.72 1xhfA1 ASN 49 HD22 -0.10 0.05 -0.05 -0.04 7.74 7.61 1xhfA1 LEU 50 H -0.11 0.30 0.21 -0.55 8.37 8.22 1xhfA1 LEU 50 HA -0.11 0.28 0.71 -0.75 4.35 4.47 1xhfA1 LEU 50 HB2 -0.15 0.08 -0.23 -0.04 1.64 1.30 1xhfA1 LEU 50 HB3 -0.20 -0.09 -0.07 -0.04 1.64 1.24 1xhfA1 LEU 50 HG -0.18 -0.05 -0.49 -0.04 1.64 0.88 1xhfA1 LEU 50 HD13 -0.09 0.04 -0.21 -0.04 0.93 0.62 1xhfA1 LEU 50 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.53 1xhfA1 VAL 51 H -0.12 0.73 0.21 -0.55 8.24 8.52 1xhfA1 VAL 51 HA -0.12 0.24 1.00 -0.75 4.13 4.50 1xhfA1 VAL 51 HB -0.14 0.05 0.13 -0.04 2.12 2.11 1xhfA1 VAL 51 HG13 -0.14 -0.03 -0.12 -0.04 0.97 0.65 1xhfA1 VAL 51 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.63 1xhfA1 ILE 52 H -0.12 0.70 0.22 -0.55 8.25 8.50 1xhfA1 ILE 52 HA -0.13 0.23 0.70 -0.75 4.18 4.23 1xhfA1 ILE 52 HB -0.07 -0.08 0.09 -0.04 1.89 1.79 1xhfA1 ILE 52 HG12 -0.22 0.03 -0.29 -0.04 1.49 0.97 1xhfA1 ILE 52 HG13 -0.12 -0.04 -0.16 -0.04 1.21 0.84 1xhfA1 ILE 52 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.79 1xhfA1 ILE 52 HD13 -0.08 0.03 -0.22 -0.04 0.88 0.57 1xhfA1 ASP 54 HA 0.04 0.06 0.33 -0.75 4.63 4.30 1xhfA1 ASP 54 HB2 0.01 0.03 0.24 -0.04 2.71 2.95 1xhfA1 ASP 54 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 1xhfA1 ILE 55 H 0.04 -0.05 0.14 -0.55 8.25 7.83 1xhfA1 ILE 55 HA 0.11 0.16 1.07 -0.75 4.18 4.76 1xhfA1 ILE 55 HB 0.01 -0.09 0.15 -0.04 1.89 1.92 1xhfA1 ILE 55 HG12 -0.00 0.02 -0.12 -0.04 1.49 1.34 1xhfA1 ILE 55 HG13 0.03 0.04 -0.20 -0.04 1.21 1.04 1xhfA1 ILE 55 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.78 1xhfA1 ILE 55 HD13 -0.20 0.01 -0.05 -0.04 0.88 0.60 1xhfA1 ASN 56 H 0.03 0.01 0.14 -0.55 8.53 8.16 1xhfA1 ASN 56 HA 0.02 0.09 0.61 -0.75 4.76 4.73 1xhfA1 ASN 56 HB2 0.02 -0.06 0.21 -0.04 2.88 3.00 1xhfA1 ASN 56 HB3 0.02 0.09 0.04 -0.04 2.79 2.90 1xhfA1 ASN 56 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1xhfA1 ASN 56 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1xhfA1 LEU 57 H 0.02 0.25 0.19 -0.55 8.37 8.28 1xhfA1 LEU 57 HA 0.02 0.09 0.75 -0.75 4.35 4.46 1xhfA1 LEU 57 HB2 0.03 0.13 -0.12 -0.04 1.64 1.63 1xhfA1 LEU 57 HB3 0.02 0.17 0.02 -0.04 1.64 1.81 1xhfA1 LEU 57 HG 0.03 -0.18 -0.79 -0.04 1.64 0.67 1xhfA1 LEU 57 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 1xhfA1 LEU 57 HD23 0.02 0.06 -0.21 -0.04 0.89 0.72 1xhfA1 PRO 58 HA 0.02 0.06 0.68 -0.51 4.44 4.68 1xhfA1 PRO 58 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 1xhfA1 PRO 58 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1xhfA1 PRO 58 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1xhfA1 PRO 58 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1xhfA1 PRO 58 HD2 0.02 0.28 0.34 -0.04 3.68 4.28 1xhfA1 PRO 58 HD3 0.02 0.04 0.27 -0.04 3.65 3.93 1xhfA1 GLY 59 H 0.02 0.10 0.15 -0.55 8.43 8.14 1xhfA1 GLY 59 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1xhfA1 GLY 59 HA3 0.02 0.05 0.68 -0.51 4.01 4.26 1xhfA1 LYS 60 H 0.03 0.04 0.16 -0.55 8.42 8.09 1xhfA1 LYS 60 HA 0.03 0.01 0.44 -0.75 4.32 4.04 1xhfA1 LYS 60 HB2 0.04 -0.04 0.11 -0.04 1.87 1.93 1xhfA1 LYS 60 HB3 0.04 0.06 0.01 -0.04 1.79 1.86 1xhfA1 LYS 60 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 1xhfA1 LYS 60 HG3 0.03 -0.06 0.07 -0.04 1.46 1.46 1xhfA1 LYS 60 HD2 0.05 -0.02 0.00 -0.04 1.69 1.69 1xhfA1 LYS 60 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 1xhfA1 LYS 60 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1xhfA1 LYS 60 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 1xhfA1 ASN 61 H 0.03 0.04 0.21 -0.55 8.53 8.26 1xhfA1 ASN 61 HA 0.04 0.24 0.66 -0.75 4.76 4.95 1xhfA1 ASN 61 HB2 0.03 0.05 0.19 -0.04 2.88 3.11 1xhfA1 ASN 61 HB3 0.03 0.05 0.18 -0.04 2.79 3.01 1xhfA1 ASN 61 HD21 0.02 0.04 0.05 -0.04 7.03 7.10 1xhfA1 ASN 61 HD22 0.02 0.08 0.10 -0.04 7.74 7.90 1xhfA1 GLY 62 H 0.07 0.64 0.38 -0.55 8.43 8.97 1xhfA1 GLY 62 HA2 0.09 0.05 0.32 -0.51 4.01 3.95 1xhfA1 GLY 62 HA3 0.16 0.46 0.48 -0.51 4.01 4.60 1xhfA1 LEU 63 H 0.09 0.02 -0.16 -0.55 8.37 7.78 1xhfA1 LEU 63 HA 0.29 0.19 0.50 -0.75 4.35 4.58 1xhfA1 LEU 63 HB2 0.03 -0.09 0.04 -0.04 1.64 1.58 1xhfA1 LEU 63 HB3 0.03 0.09 -0.05 -0.04 1.64 1.68 1xhfA1 LEU 63 HG -0.09 -0.09 0.02 -0.04 1.64 1.43 1xhfA1 LEU 63 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1xhfA1 LEU 63 HD23 -0.32 0.05 -0.05 -0.04 0.89 0.53 1xhfA1 LEU 64 H 0.07 0.05 -0.17 -0.55 8.37 7.77 1xhfA1 LEU 64 HA 0.06 0.10 0.43 -0.75 4.35 4.18 1xhfA1 LEU 64 HB2 0.04 -0.04 0.10 -0.04 1.64 1.69 1xhfA1 LEU 64 HB3 0.05 0.09 0.13 -0.04 1.64 1.87 1xhfA1 LEU 64 HG 0.05 0.03 -0.20 -0.04 1.64 1.48 1xhfA1 LEU 64 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 1xhfA1 LEU 64 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1xhfA1 LEU 65 H 0.07 0.46 -0.14 -0.55 8.37 8.21 1xhfA1 LEU 65 HA 0.05 0.00 0.35 -0.75 4.35 4.00 1xhfA1 LEU 65 HB2 0.02 0.08 0.00 -0.04 1.64 1.70 1xhfA1 LEU 65 HB3 -0.04 0.04 -0.08 -0.04 1.64 1.53 1xhfA1 LEU 65 HG 0.04 0.09 -0.23 -0.04 1.64 1.50 1xhfA1 LEU 65 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1xhfA1 LEU 65 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1xhfA1 ALA 66 H 0.10 0.48 -0.32 -0.55 8.40 8.11 1xhfA1 ALA 66 HA -0.04 0.04 0.43 -0.75 4.34 4.03 1xhfA1 ALA 66 HB3 0.08 0.04 0.05 -0.04 1.41 1.53 1xhfA1 ARG 67 H 0.09 0.39 -0.21 -0.55 8.46 8.17 1xhfA1 ARG 67 HA 0.05 0.15 0.47 -0.75 4.34 4.26 1xhfA1 ARG 67 HB2 0.07 0.10 0.17 -0.04 1.90 2.19 1xhfA1 ARG 67 HB3 0.05 -0.01 0.12 -0.04 1.80 1.92 1xhfA1 ARG 67 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 1xhfA1 ARG 67 HG3 0.04 0.08 0.07 -0.04 1.67 1.83 1xhfA1 ARG 67 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.14 1xhfA1 ARG 67 HD3 0.03 0.00 -0.02 -0.04 3.22 3.20 1xhfA1 GLU 68 H 0.05 0.51 -0.07 -0.55 8.60 8.55 1xhfA1 GLU 68 HA 0.04 0.01 0.42 -0.75 4.29 4.01 1xhfA1 GLU 68 HB2 0.10 0.09 0.13 -0.04 2.09 2.37 1xhfA1 GLU 68 HB3 0.11 -0.03 -0.02 -0.04 1.99 2.01 1xhfA1 GLU 68 HG2 0.05 -0.03 0.02 -0.04 2.34 2.32 1xhfA1 GLU 68 HG3 0.06 0.14 0.06 -0.04 2.34 2.56 1xhfA1 LEU 69 H 0.03 0.61 -0.15 -0.55 8.37 8.32 1xhfA1 LEU 69 HA 0.06 -0.04 0.41 -0.75 4.35 4.03 1xhfA1 LEU 69 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.60 1xhfA1 LEU 69 HB3 -0.03 0.12 0.16 -0.04 1.64 1.86 1xhfA1 LEU 69 HG -0.03 0.10 -0.24 -0.04 1.64 1.42 1xhfA1 LEU 69 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.78 1xhfA1 LEU 69 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.63 1xhfA1 ARG 70 H 0.02 0.57 -0.21 -0.55 8.46 8.28 1xhfA1 ARG 70 HA -0.00 0.27 0.45 -0.75 4.34 4.30 1xhfA1 ARG 70 HB2 0.02 0.05 0.21 -0.04 1.90 2.14 1xhfA1 ARG 70 HB3 0.02 -0.08 0.08 -0.04 1.80 1.77 1xhfA1 ARG 70 HG2 -0.01 -0.07 0.00 -0.04 1.67 1.55 1xhfA1 ARG 70 HG3 0.02 0.11 -0.00 -0.04 1.67 1.76 1xhfA1 ARG 70 HD2 0.01 -0.07 0.11 -0.04 3.22 3.23 1xhfA1 ARG 70 HD3 -0.00 0.09 0.15 -0.04 3.22 3.41 1xhfA1 GLU 71 H 0.02 0.35 -0.42 -0.55 8.60 8.01 1xhfA1 GLU 71 HA 0.01 0.05 0.62 -0.75 4.29 4.21 1xhfA1 GLU 71 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 1xhfA1 GLU 71 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 1xhfA1 GLU 71 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1xhfA1 GLU 71 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1xhfA1 GLN 72 H 0.02 0.49 -0.25 -0.55 8.47 8.18 1xhfA1 GLN 72 HA 0.00 0.12 0.95 -0.75 4.36 4.68 1xhfA1 GLN 72 HB2 0.04 0.08 0.10 -0.04 2.15 2.33 1xhfA1 GLN 72 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 1xhfA1 GLN 72 HG2 0.01 -0.06 0.00 -0.04 2.40 2.30 1xhfA1 GLN 72 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 1xhfA1 GLN 72 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1xhfA1 GLN 72 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1xhfA1 ALA 73 H 0.00 0.37 0.02 -0.55 8.40 8.24 1xhfA1 ALA 73 HA -0.01 0.04 0.78 -0.75 4.34 4.40 1xhfA1 ALA 73 HB3 -0.01 0.00 -0.13 -0.04 1.41 1.23 1xhfA1 ASN 74 H -0.02 0.12 0.13 -0.55 8.53 8.22 1xhfA1 ASN 74 HA -0.01 0.25 0.72 -0.75 4.76 4.96 1xhfA1 ASN 74 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.85 1xhfA1 ASN 74 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 1xhfA1 ASN 74 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 1xhfA1 ASN 74 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1xhfA1 VAL 75 H -0.03 -0.03 -0.30 -0.55 8.24 7.33 1xhfA1 VAL 75 HA -0.05 0.02 0.36 -0.75 4.13 3.71 1xhfA1 VAL 75 HB -0.05 -0.04 0.02 -0.04 2.12 2.01 1xhfA1 VAL 75 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.62 1xhfA1 VAL 75 HG23 -0.07 0.05 -0.19 -0.04 0.95 0.69 1xhfA1 ALA 76 H -0.06 0.18 0.19 -0.55 8.40 8.16 1xhfA1 ALA 76 HA -0.05 0.06 0.53 -0.75 4.34 4.13 1xhfA1 ALA 76 HB3 -0.06 0.04 0.19 -0.04 1.41 1.54 1xhfA1 LEU 77 H -0.06 0.14 0.23 -0.55 8.37 8.14 1xhfA1 LEU 77 HA -0.14 0.32 0.88 -0.75 4.35 4.66 1xhfA1 LEU 77 HB2 -0.13 0.11 -0.22 -0.04 1.64 1.36 1xhfA1 LEU 77 HB3 -0.10 0.06 0.08 -0.04 1.64 1.64 1xhfA1 LEU 77 HG -0.37 -0.00 -0.08 -0.04 1.64 1.15 1xhfA1 LEU 77 HD13 -0.33 0.03 -0.04 -0.04 0.93 0.55 1xhfA1 LEU 77 HD23 -0.21 0.00 -0.12 -0.04 0.89 0.52 1xhfA1 PHE 79 HA -0.13 -0.04 0.28 -0.75 4.62 3.98 1xhfA1 PHE 79 HB2 -0.38 0.00 0.20 -0.04 3.15 2.93 1xhfA1 PHE 79 HB3 -0.58 -0.12 -0.10 -0.04 3.06 2.22 1xhfA1 PHE 79 HD2 0.03 0.04 -0.09 -0.04 7.28 7.21 1xhfA1 PHE 79 HE2 0.04 0.09 -0.20 -0.04 7.38 7.27 1xhfA1 PHE 79 HZ 0.04 0.03 0.01 -0.04 7.32 7.36 1xhfA1 LEU 80 H -0.02 0.26 0.09 -0.55 8.37 8.16 1xhfA1 LEU 80 HA -0.13 0.34 0.73 -0.75 4.35 4.53 1xhfA1 LEU 80 HB2 -0.13 0.10 -0.10 -0.04 1.64 1.46 1xhfA1 LEU 80 HB3 -0.10 -0.00 0.07 -0.04 1.64 1.56 1xhfA1 LEU 80 HG -0.19 -0.10 -0.28 -0.04 1.64 1.03 1xhfA1 LEU 80 HD13 -0.34 0.03 -0.23 -0.04 0.93 0.35 1xhfA1 LEU 80 HD23 -0.51 -0.00 -0.12 -0.04 0.89 0.22 1xhfA1 THR 81 H -0.10 0.62 0.24 -0.55 8.28 8.50 1xhfA1 THR 81 HA -0.01 0.08 0.93 -0.75 4.39 4.64 1xhfA1 THR 81 HB -0.04 0.10 -0.31 -0.04 4.32 4.03 1xhfA1 THR 81 HG23 -0.36 0.07 -0.15 -0.04 1.22 0.74 1xhfA1 GLY 82 H 0.03 0.16 0.20 -0.55 8.43 8.26 1xhfA1 GLY 82 HA2 0.05 0.24 0.67 -0.51 4.01 4.45 1xhfA1 GLY 82 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 1xhfA1 ARG 83 H 0.03 -0.01 -0.45 -0.55 8.46 7.48 1xhfA1 ARG 83 HA 0.04 0.14 0.67 -0.75 4.34 4.45 1xhfA1 ARG 83 HB2 0.09 0.04 0.11 -0.04 1.90 2.10 1xhfA1 ARG 83 HB3 0.06 -0.03 0.07 -0.04 1.80 1.86 1xhfA1 ARG 83 HG2 0.03 -0.05 -0.05 -0.04 1.67 1.55 1xhfA1 ARG 83 HG3 0.02 -0.05 0.03 -0.04 1.67 1.62 1xhfA1 ARG 83 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1xhfA1 ARG 83 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1xhfA1 ASP 84 H 0.05 0.48 -0.07 -0.55 8.40 8.31 1xhfA1 ASP 84 HA 0.12 0.14 0.57 -0.75 4.63 4.70 1xhfA1 ASP 84 HB2 0.06 0.09 0.06 -0.04 2.71 2.89 1xhfA1 ASP 84 HB3 0.04 -0.01 0.24 -0.04 2.70 2.93 1xhfA1 ASN 85 H 0.04 0.45 -0.12 -0.55 8.53 8.35 1xhfA1 ASN 85 HA -0.00 0.22 0.53 -0.75 4.76 4.75 1xhfA1 ASN 85 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.93 1xhfA1 ASN 85 HB3 0.01 0.16 -0.07 -0.04 2.79 2.84 1xhfA1 ASN 85 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 1xhfA1 ASN 85 HD22 0.02 0.04 -0.24 -0.04 7.74 7.52 1xhfA1 GLU 86 H -0.03 0.21 0.15 -0.55 8.60 8.38 1xhfA1 GLU 86 HA -0.09 0.14 0.26 -0.75 4.29 3.86 1xhfA1 GLU 86 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 1xhfA1 GLU 86 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 1xhfA1 GLU 86 HG2 -0.03 0.05 0.00 -0.04 2.34 2.31 1xhfA1 GLU 86 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.26 1xhfA1 VAL 87 H -0.05 0.05 -0.09 -0.55 8.24 7.61 1xhfA1 VAL 87 HA -0.06 0.15 0.49 -0.75 4.13 3.95 1xhfA1 VAL 87 HB -0.04 -0.06 0.08 -0.04 2.12 2.07 1xhfA1 VAL 87 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.76 1xhfA1 VAL 87 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1xhfA1 ASP 88 H -0.07 0.07 -0.21 -0.55 8.40 7.63 1xhfA1 ASP 88 HA -0.10 0.09 0.36 -0.75 4.63 4.22 1xhfA1 ASP 88 HB2 -0.01 0.05 0.05 -0.04 2.71 2.77 1xhfA1 ASP 88 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 1xhfA1 LYS 89 H -0.31 0.36 -0.17 -0.55 8.42 7.74 1xhfA1 LYS 89 HA -2.20 0.07 0.47 -0.75 4.32 1.91 1xhfA1 LYS 89 HB2 -0.51 0.03 0.09 -0.04 1.87 1.43 1xhfA1 LYS 89 HB3 -0.31 0.01 0.14 -0.04 1.79 1.59 1xhfA1 LYS 89 HG2 -0.27 0.02 -0.22 -0.04 1.46 0.96 1xhfA1 LYS 89 HG3 -0.55 0.03 -0.03 -0.04 1.46 0.87 1xhfA1 LYS 89 HD2 -0.05 0.03 -0.04 -0.04 1.69 1.59 1xhfA1 LYS 89 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.54 1xhfA1 LYS 89 HE2 -0.08 -0.06 -0.11 -0.04 2.99 2.70 1xhfA1 LYS 89 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 1xhfA1 ILE 90 H -0.21 0.52 -0.06 -0.55 8.25 7.95 1xhfA1 ILE 90 HA -0.12 0.06 0.42 -0.75 4.18 3.78 1xhfA1 ILE 90 HB -0.09 0.06 0.18 -0.04 1.89 2.01 1xhfA1 ILE 90 HG12 -0.11 -0.05 0.10 -0.04 1.49 1.39 1xhfA1 ILE 90 HG13 -0.07 -0.05 0.04 -0.04 1.21 1.10 1xhfA1 ILE 90 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1xhfA1 ILE 90 HD13 -0.05 -0.00 0.02 -0.04 0.88 0.81 1xhfA1 LEU 91 H -0.13 0.54 -0.15 -0.55 8.37 8.08 1xhfA1 LEU 91 HA -0.04 0.04 0.44 -0.75 4.35 4.03 1xhfA1 LEU 91 HB2 -0.09 0.05 0.16 -0.04 1.64 1.71 1xhfA1 LEU 91 HB3 -0.06 -0.02 -0.18 -0.04 1.64 1.35 1xhfA1 LEU 91 HG -0.04 0.01 0.01 -0.04 1.64 1.57 1xhfA1 LEU 91 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.76 1xhfA1 LEU 91 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1xhfA1 GLY 92 H -0.18 0.59 -0.12 -0.55 8.43 8.17 1xhfA1 GLY 92 HA2 0.02 -0.01 0.50 -0.51 4.01 4.00 1xhfA1 GLY 92 HA3 -0.15 0.05 0.30 -0.51 4.01 3.70 1xhfA1 LEU 93 H -0.02 0.50 -0.13 -0.55 8.37 8.18 1xhfA1 LEU 93 HA 0.13 0.22 0.54 -0.75 4.35 4.49 1xhfA1 LEU 93 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 1xhfA1 LEU 93 HB3 0.03 0.01 -0.00 -0.04 1.64 1.64 1xhfA1 LEU 93 HG 0.02 0.07 -0.00 -0.04 1.64 1.69 1xhfA1 LEU 93 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.72 1xhfA1 LEU 93 HD23 0.13 0.01 -0.18 -0.04 0.89 0.81 1xhfA1 GLU 94 H 0.00 0.56 -0.05 -0.55 8.60 8.57 1xhfA1 GLU 94 HA 0.02 0.01 0.36 -0.75 4.29 3.93 1xhfA1 GLU 94 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 1xhfA1 GLU 94 HB3 0.00 0.02 0.19 -0.04 1.99 2.16 1xhfA1 GLU 94 HG2 0.00 -0.10 -0.03 -0.04 2.34 2.18 1xhfA1 GLU 94 HG3 0.01 0.04 -0.25 -0.04 2.34 2.11 1xhfA1 ILE 95 H 0.07 0.47 -0.28 -0.55 8.25 7.96 1xhfA1 ILE 95 HA 0.05 -0.03 0.39 -0.75 4.18 3.84 1xhfA1 ILE 95 HB 0.16 0.11 0.15 -0.04 1.89 2.27 1xhfA1 ILE 95 HG12 0.06 -0.06 0.02 -0.04 1.49 1.47 1xhfA1 ILE 95 HG13 0.04 -0.02 0.02 -0.04 1.21 1.21 1xhfA1 ILE 95 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 1xhfA1 ILE 95 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.80 1xhfA1 GLY 96 H 0.09 0.31 -0.54 -0.55 8.43 7.74 1xhfA1 GLY 96 HA2 0.04 0.02 0.21 -0.51 4.01 3.78 1xhfA1 GLY 96 HA3 0.04 0.13 0.81 -0.51 4.01 4.48 1xhfA1 ALA 97 H 0.17 0.31 0.13 -0.55 8.40 8.46 1xhfA1 ALA 97 HA -0.01 0.03 0.64 -0.75 4.34 4.24 1xhfA1 ALA 97 HB3 0.20 -0.00 -0.06 -0.04 1.41 1.51 1xhfA1 ASP 98 H -0.01 0.26 0.31 -0.55 8.40 8.41 1xhfA1 ASP 98 HA 0.03 0.08 0.61 -0.75 4.63 4.59 1xhfA1 ASP 98 HB2 -0.00 0.00 0.15 -0.04 2.71 2.82 1xhfA1 ASP 98 HB3 0.01 -0.07 0.10 -0.04 2.70 2.70 1xhfA1 ASP 99 H 0.06 0.42 0.12 -0.55 8.40 8.44 1xhfA1 ASP 99 HA 0.11 0.11 0.36 -0.75 4.63 4.45 1xhfA1 ASP 99 HB2 0.05 -0.01 -0.33 -0.04 2.71 2.37 1xhfA1 ASP 99 HB3 0.06 0.01 -0.26 -0.04 2.70 2.46 1xhfA1 TYR 100 H 0.19 0.18 0.06 -0.55 8.29 8.17 1xhfA1 TYR 100 HA 0.18 0.30 0.89 -0.75 4.56 5.18 1xhfA1 TYR 100 HB2 0.11 0.08 -0.22 -0.04 3.06 2.98 1xhfA1 TYR 100 HB3 0.05 -0.07 0.09 -0.04 2.98 3.00 1xhfA1 TYR 100 HD2 -0.02 0.01 -0.21 -0.04 7.15 6.90 1xhfA1 TYR 100 HE2 -0.29 0.01 -0.11 -0.04 6.85 6.41 1xhfA1 ILE 101 H -0.13 0.79 0.19 -0.55 8.25 8.55 1xhfA1 ILE 101 HA 0.10 0.11 0.93 -0.75 4.18 4.56 1xhfA1 ILE 101 HB -0.05 0.07 0.11 -0.04 1.89 1.98 1xhfA1 ILE 101 HG12 0.06 -0.03 -0.13 -0.04 1.49 1.36 1xhfA1 ILE 101 HG13 0.06 -0.08 -0.55 -0.04 1.21 0.61 1xhfA1 ILE 101 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1xhfA1 ILE 101 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 1xhfA1 THR 102 H 0.10 0.15 0.13 -0.55 8.28 8.11 1xhfA1 THR 102 HA 0.03 0.28 0.89 -0.75 4.39 4.84 1xhfA1 THR 102 HB 0.09 0.13 -0.02 -0.04 4.32 4.47 1xhfA1 THR 102 HG23 0.19 -0.00 -0.14 -0.04 1.22 1.22 1xhfA1 LYS 103 H 0.08 0.36 -0.06 -0.55 8.42 8.25 1xhfA1 LYS 103 HA 0.28 -0.00 0.50 -0.75 4.32 4.34 1xhfA1 LYS 103 HB2 0.09 -0.04 -0.06 -0.04 1.87 1.81 1xhfA1 LYS 103 HB3 0.16 0.00 -0.01 -0.04 1.79 1.90 1xhfA1 LYS 103 HG2 0.23 0.06 -0.18 -0.04 1.46 1.53 1xhfA1 LYS 103 HG3 0.07 -0.04 -0.36 -0.04 1.46 1.10 1xhfA1 LYS 103 HD2 0.05 -0.25 -0.03 -0.04 1.69 1.42 1xhfA1 LYS 103 HD3 0.10 0.03 -0.04 -0.04 1.68 1.73 1xhfA1 LYS 103 HE2 0.07 0.05 -0.11 -0.04 2.99 2.95 1xhfA1 LYS 103 HE3 0.01 0.21 -0.24 -0.04 2.99 2.92 1xhfA1 PRO 104 HA 0.06 -0.02 0.37 -0.51 4.44 4.34 1xhfA1 PRO 104 HB2 -0.08 0.07 -0.05 -0.04 2.28 2.18 1xhfA1 PRO 104 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.02 1xhfA1 PRO 104 HG2 0.00 0.04 0.02 -0.04 2.03 2.06 1xhfA1 PRO 104 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1xhfA1 PRO 104 HD2 0.03 0.14 0.34 -0.04 3.68 4.15 1xhfA1 PRO 104 HD3 0.02 0.05 0.18 -0.04 3.65 3.86 1xhfA1 PHE 105 H -0.45 0.13 0.15 -0.55 8.34 7.62 1xhfA1 PHE 105 HA 0.01 0.27 0.97 -0.75 4.62 5.11 1xhfA1 PHE 105 HB2 0.00 0.00 -0.07 -0.04 3.15 3.04 1xhfA1 PHE 105 HB3 0.01 0.24 -0.18 -0.04 3.06 3.09 1xhfA1 PHE 105 HD2 -0.01 -0.04 -0.35 -0.04 7.28 6.84 1xhfA1 PHE 105 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.20 1xhfA1 PHE 105 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 1xhfA1 ASN 106 H 0.12 0.18 0.15 -0.55 8.53 8.44 1xhfA1 ASN 106 HA -0.05 0.25 0.89 -0.75 4.76 5.09 1xhfA1 ASN 106 HB2 0.01 0.11 0.13 -0.04 2.88 3.10 1xhfA1 ASN 106 HB3 0.05 -0.04 0.22 -0.04 2.79 2.98 1xhfA1 ASN 106 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 1xhfA1 ASN 106 HD22 -0.01 0.07 0.05 -0.04 7.74 7.80 1xhfA1 PRO 107 HA 0.23 0.08 0.34 -0.51 4.44 4.59 1xhfA1 PRO 107 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.27 1xhfA1 PRO 107 HB3 0.05 0.06 0.08 -0.04 2.02 2.16 1xhfA1 PRO 107 HG2 -0.04 0.01 0.08 -0.04 2.03 2.05 1xhfA1 PRO 107 HG3 -0.08 0.09 0.08 -0.04 2.03 2.08 1xhfA1 PRO 107 HD2 -0.07 0.07 0.30 -0.04 3.68 3.94 1xhfA1 PRO 107 HD3 -0.21 0.31 0.23 -0.04 3.65 3.93 1xhfA1 ARG 108 H 0.01 0.08 -0.28 -0.55 8.46 7.72 1xhfA1 ARG 108 HA -0.01 0.17 0.50 -0.75 4.34 4.24 1xhfA1 ARG 108 HB2 0.01 -0.03 0.02 -0.04 1.90 1.85 1xhfA1 ARG 108 HB3 0.00 0.07 0.00 -0.04 1.80 1.84 1xhfA1 ARG 108 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.56 1xhfA1 ARG 108 HG3 -0.01 0.05 0.01 -0.04 1.67 1.67 1xhfA1 ARG 108 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.20 1xhfA1 ARG 108 HD3 -0.03 0.01 -0.10 -0.04 3.22 3.06 1xhfA1 GLU 109 H 0.04 0.05 -0.13 -0.55 8.60 8.01 1xhfA1 GLU 109 HA 0.04 0.07 0.44 -0.75 4.29 4.09 1xhfA1 GLU 109 HB2 0.05 -0.05 0.14 -0.04 2.09 2.20 1xhfA1 GLU 109 HB3 0.08 0.07 0.14 -0.04 1.99 2.25 1xhfA1 GLU 109 HG2 0.06 0.03 -0.13 -0.04 2.34 2.25 1xhfA1 GLU 109 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1xhfA1 LEU 110 H 0.08 0.39 -0.29 -0.55 8.37 8.01 1xhfA1 LEU 110 HA 0.05 0.05 0.26 -0.75 4.35 3.95 1xhfA1 LEU 110 HB2 0.00 -0.04 -0.03 -0.04 1.64 1.53 1xhfA1 LEU 110 HB3 -0.00 0.09 0.05 -0.04 1.64 1.74 1xhfA1 LEU 110 HG -0.02 0.04 -0.30 -0.04 1.64 1.32 1xhfA1 LEU 110 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.79 1xhfA1 LEU 110 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.38 1xhfA1 THR 111 H -0.02 0.44 -0.14 -0.55 8.28 8.01 1xhfA1 THR 111 HA 0.11 0.06 0.33 -0.75 4.39 4.13 1xhfA1 THR 111 HB -0.03 0.01 -0.01 -0.04 4.32 4.26 1xhfA1 THR 111 HG23 -0.27 0.04 -0.03 -0.04 1.22 0.91 1xhfA1 ILE 112 H 0.04 0.54 -0.16 -0.55 8.25 8.11 1xhfA1 ILE 112 HA 0.06 0.07 0.53 -0.75 4.18 4.09 1xhfA1 ILE 112 HB 0.04 0.07 0.13 -0.04 1.89 2.09 1xhfA1 ILE 112 HG12 0.02 -0.01 0.01 -0.04 1.49 1.48 1xhfA1 ILE 112 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 1xhfA1 ILE 112 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1xhfA1 ILE 112 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 1xhfA1 ARG 113 H 0.06 0.66 -0.07 -0.55 8.46 8.57 1xhfA1 ARG 113 HA 0.05 0.00 0.37 -0.75 4.34 4.01 1xhfA1 ARG 113 HB2 0.06 0.08 0.09 -0.04 1.90 2.09 1xhfA1 ARG 113 HB3 0.05 0.00 -0.06 -0.04 1.80 1.75 1xhfA1 ARG 113 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1xhfA1 ARG 113 HG3 0.05 0.00 0.05 -0.04 1.67 1.73 1xhfA1 ARG 113 HD2 0.05 -0.03 -0.14 -0.04 3.22 3.06 1xhfA1 ARG 113 HD3 0.06 0.02 -0.07 -0.04 3.22 3.18 1xhfA1 ALA 114 H 0.14 0.49 -0.27 -0.55 8.40 8.20 1xhfA1 ALA 114 HA 0.07 0.01 0.34 -0.75 4.34 4.01 1xhfA1 ALA 114 HB3 0.29 0.01 0.01 -0.04 1.41 1.68 1xhfA1 ARG 115 H 0.16 0.60 -0.15 -0.55 8.46 8.52 1xhfA1 ARG 115 HA 0.13 0.03 0.46 -0.75 4.34 4.21 1xhfA1 ARG 115 HB2 0.16 0.09 0.16 -0.04 1.90 2.26 1xhfA1 ARG 115 HB3 0.09 0.03 0.19 -0.04 1.80 2.07 1xhfA1 ARG 115 HG2 0.07 -0.03 -0.15 -0.04 1.67 1.52 1xhfA1 ARG 115 HG3 0.12 0.00 0.03 -0.04 1.67 1.78 1xhfA1 ARG 115 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.21 1xhfA1 ARG 115 HD3 0.10 0.03 0.00 -0.04 3.22 3.31 1xhfA1 ASN 116 H 0.06 0.64 -0.06 -0.55 8.53 8.63 1xhfA1 ASN 116 HA 0.03 0.01 0.40 -0.75 4.76 4.45 1xhfA1 ASN 116 HB2 0.03 0.09 0.13 -0.04 2.88 3.09 1xhfA1 ASN 116 HB3 0.02 -0.04 0.01 -0.04 2.79 2.75 1xhfA1 ASN 116 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 1xhfA1 ASN 116 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 1xhfA1 LEU 117 H 0.03 0.52 -0.24 -0.55 8.37 8.13 1xhfA1 LEU 117 HA 0.00 0.01 0.40 -0.75 4.35 4.01 1xhfA1 LEU 117 HB2 0.01 0.03 0.09 -0.04 1.64 1.74 1xhfA1 LEU 117 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 1xhfA1 LEU 117 HG -0.03 0.01 -0.11 -0.04 1.64 1.47 1xhfA1 LEU 117 HD13 -0.01 -0.00 0.08 -0.04 0.93 0.96 1xhfA1 LEU 117 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.75 1xhfA1 LEU 118 H -0.00 0.71 -0.04 -0.55 8.37 8.48 1xhfA1 LEU 118 HA -0.06 -0.00 0.46 -0.75 4.35 4.00 1xhfA1 LEU 118 HB2 -0.04 0.09 0.14 -0.04 1.64 1.79 1xhfA1 LEU 118 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 1xhfA1 LEU 118 HG -0.09 0.08 0.02 -0.04 1.64 1.62 1xhfA1 LEU 118 HD13 -0.31 -0.03 -0.14 -0.04 0.93 0.41 1xhfA1 LEU 118 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.57 1xhfA1 SER 119 H 0.00 0.54 -0.25 -0.55 8.46 8.21 1xhfA1 SER 119 HA -0.01 -0.00 0.39 -0.75 4.49 4.12 1xhfA1 SER 119 HB2 0.01 0.17 0.16 -0.04 3.95 4.24 1xhfA1 SER 119 HB3 0.01 -0.09 0.01 -0.04 3.93 3.81 1xhfA1 ARG 120 H -0.00 0.33 -0.33 -0.55 8.46 7.91 1xhfA1 ARG 120 HA -0.01 0.00 0.66 -0.75 4.34 4.24 1xhfA1 ARG 120 HB2 -0.01 0.18 0.22 -0.04 1.90 2.25 1xhfA1 ARG 120 HB3 -0.01 -0.08 0.04 -0.04 1.80 1.72 1xhfA1 ARG 120 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 1xhfA1 ARG 120 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 1xhfA1 ARG 120 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1xhfA1 ARG 120 HD3 0.00 -0.02 0.04 -0.04 3.22 3.21 1xhfA1 THR 121 H -0.02 0.39 -0.11 -0.55 8.28 7.99 1xhfA1 THR 121 HA -0.02 0.10 0.11 -0.75 4.39 3.82 1xhfA1 THR 121 HB -0.04 -0.05 0.10 -0.04 4.32 4.30 1xhfA1 THR 121 HG23 -0.02 0.01 0.02 -0.04 1.22 1.18