============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 1 0.900 26.721 45.740 29.904 -99.200 -91.000 HIS 2 0.900 27.826 37.401 30.408 -99.200 -91.000 PHE 7 1.000 25.727 29.882 29.745 -99.200 -91.000 HIS 8 0.900 29.880 30.615 22.612 -99.200 -91.000 TRP 10 1.040 32.015 27.660 32.919 -99.200 -91.000 TRP6 10 1.020 30.116 26.258 32.997 -99.200 -91.000 TYR 19 0.840 33.990 19.682 33.413 -99.200 -91.000 PHE 20 1.000 26.464 12.399 32.557 -99.200 -91.000 TYR 22 0.840 20.402 17.521 36.979 -99.200 -91.000 HIS 37 0.900 12.477 23.011 57.550 -99.200 -91.000 TYR 42 0.840 14.557 14.465 41.806 -99.200 -91.000 PHE 52 1.000 28.389 12.166 42.671 -99.200 -91.000 HIS 57 0.900 25.736 0.805 48.471 -99.200 -91.000 PHE 66 1.000 30.770 14.874 52.983 -99.200 -91.000 HIS 70 0.900 34.503 27.555 41.298 -99.200 -91.000 HIS 74 0.900 25.147 33.243 39.988 -99.200 -91.000 TYR 85 0.840 19.652 5.026 46.310 -99.200 -91.000 TYR 86 0.840 18.372 11.459 51.960 -99.200 -91.000 HIS 90 0.900 16.022 -1.450 47.825 -99.200 -91.000 PHE 91 1.000 18.668 -0.374 54.318 -99.200 -91.000 TRP 103 1.040 23.248 22.776 46.399 -99.200 -91.000 TRP6 103 1.020 24.820 21.685 45.026 -99.200 -91.000 PHE 123 1.000 27.070 16.641 38.838 -99.200 -91.000 TRP 138 1.040 26.583 30.223 33.802 -99.200 -91.000 TRP6 138 1.020 28.691 31.305 33.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqfA1 HIS 0 HA 0.03 -0.01 0.20 -0.75 4.63 4.10 3hqfA1 HIS 0 HB2 0.02 0.06 -0.04 -0.04 3.26 3.26 3hqfA1 HIS 0 HB3 0.01 -0.00 0.06 -0.04 3.20 3.22 3hqfA1 HIS 0 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 3hqfA1 HIS 0 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 3hqfA1 HIS 1 H 0.10 0.12 0.03 -0.55 8.41 8.12 3hqfA1 HIS 1 HA 0.10 -0.17 0.37 -0.75 4.63 4.18 3hqfA1 HIS 1 HB2 0.05 -0.00 -0.14 -0.04 3.26 3.13 3hqfA1 HIS 1 HB3 0.07 0.33 0.22 -0.04 3.20 3.77 3hqfA1 HIS 1 HD2 0.10 0.02 -0.01 -0.04 6.97 7.04 3hqfA1 HIS 1 HE1 0.29 -0.02 -0.00 -0.04 7.75 7.97 3hqfA1 GLY 2 H -0.05 -0.00 0.06 -0.55 8.43 7.90 3hqfA1 GLY 2 HA2 -0.11 0.24 0.73 -0.51 4.01 4.37 3hqfA1 GLY 2 HA3 -0.10 -0.02 0.42 -0.51 4.01 3.79 3hqfA1 SER 3 H -0.15 0.12 0.13 -0.55 8.46 8.02 3hqfA1 SER 3 HA -0.39 0.20 0.58 -0.75 4.49 4.12 3hqfA1 SER 3 HB2 0.20 -0.01 0.13 -0.04 3.95 4.22 3hqfA1 SER 3 HB3 0.02 0.03 -0.35 -0.04 3.93 3.58 3hqfA1 SER 4 H 0.00 0.05 0.11 -0.55 8.46 8.08 3hqfA1 SER 4 HA 0.11 0.13 0.31 -0.75 4.49 4.29 3hqfA1 SER 4 HB2 0.11 0.11 0.01 -0.04 3.95 4.14 3hqfA1 SER 4 HB3 0.08 0.03 0.14 -0.04 3.93 4.13 3hqfA1 VAL 5 H 0.65 0.06 -0.15 -0.55 8.24 8.25 3hqfA1 VAL 5 HA 0.16 0.12 0.47 -0.75 4.13 4.12 3hqfA1 VAL 5 HB -0.42 -0.04 0.04 -0.04 2.12 1.66 3hqfA1 VAL 5 HG13 0.19 0.04 -0.11 -0.04 0.97 1.05 3hqfA1 VAL 5 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 3hqfA1 PHE 6 H 0.50 0.04 -0.17 -0.55 8.34 8.16 3hqfA1 PHE 6 HA -1.20 0.07 0.48 -0.75 4.62 3.22 3hqfA1 PHE 6 HB2 0.13 -0.03 0.12 -0.04 3.15 3.33 3hqfA1 PHE 6 HB3 0.01 0.10 0.16 -0.04 3.06 3.30 3hqfA1 PHE 6 HD2 -1.25 -0.02 0.07 -0.04 7.28 6.04 3hqfA1 PHE 6 HE2 -0.35 0.09 -0.04 -0.04 7.38 7.04 3hqfA1 PHE 6 HZ -0.08 0.04 -0.10 -0.04 7.32 7.13 3hqfA1 HIS 7 H 0.16 0.59 -0.11 -0.55 8.41 8.50 3hqfA1 HIS 7 HA -0.34 0.02 0.20 -0.75 4.63 3.75 3hqfA1 HIS 7 HB2 -0.07 -0.03 0.05 -0.04 3.26 3.18 3hqfA1 HIS 7 HB3 -0.02 0.12 0.11 -0.04 3.20 3.37 3hqfA1 HIS 7 HD2 -0.04 0.00 -0.13 -0.04 6.97 6.76 3hqfA1 HIS 7 HE1 -0.08 0.05 -0.01 -0.04 7.75 7.67 3hqfA1 ASN 8 H 0.07 0.37 -0.26 -0.55 8.53 8.16 3hqfA1 ASN 8 HA -0.08 0.04 0.40 -0.75 4.76 4.36 3hqfA1 ASN 8 HB2 0.09 0.05 0.14 -0.04 2.88 3.12 3hqfA1 ASN 8 HB3 0.10 0.07 0.12 -0.04 2.79 3.03 3hqfA1 ASN 8 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 3hqfA1 ASN 8 HD22 0.09 0.02 -0.09 -0.04 7.74 7.71 3hqfA1 TRP 9 H 0.09 0.53 -0.11 -0.55 7.97 7.94 3hqfA1 TRP 9 HA -0.08 0.01 0.44 -0.75 4.62 4.24 3hqfA1 TRP 9 HB2 -0.04 0.04 0.10 -0.04 3.23 3.28 3hqfA1 TRP 9 HB3 -0.51 0.11 0.17 -0.04 3.23 2.96 3hqfA1 TRP 9 HD1 0.17 0.02 -0.01 -0.04 7.22 7.36 3hqfA1 TRP 9 HE1 0.18 -0.00 -0.06 -0.04 10.20 10.28 3hqfA1 TRP 9 HE3 -0.40 0.07 -0.21 -0.04 7.59 7.00 3hqfA1 TRP 9 HZ2 0.07 -0.02 -0.21 -0.04 7.44 7.24 3hqfA1 TRP 9 HZ3 0.03 0.00 -0.11 -0.04 7.13 7.01 3hqfA1 TRP 9 HH2 0.05 0.07 -0.12 -0.04 7.19 7.15 3hqfA1 LEU 10 H -0.25 0.54 -0.15 -0.55 8.37 7.96 3hqfA1 LEU 10 HA -0.45 -0.03 0.35 -0.75 4.35 3.46 3hqfA1 LEU 10 HB2 -0.50 0.18 0.11 -0.04 1.64 1.38 3hqfA1 LEU 10 HB3 -0.38 0.01 -0.04 -0.04 1.64 1.19 3hqfA1 LEU 10 HG -0.86 0.08 -0.06 -0.04 1.64 0.76 3hqfA1 LEU 10 HD13 -0.97 -0.02 -0.15 -0.04 0.93 -0.25 3hqfA1 LEU 10 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.56 3hqfA1 LEU 11 H -0.35 0.43 -0.22 -0.55 8.37 7.69 3hqfA1 LEU 11 HA -0.24 0.07 0.28 -0.75 4.35 3.70 3hqfA1 LEU 11 HB2 -0.21 0.09 0.15 -0.04 1.64 1.63 3hqfA1 LEU 11 HB3 -0.15 -0.02 -0.02 -0.04 1.64 1.41 3hqfA1 LEU 11 HG -0.61 0.11 0.04 -0.04 1.64 1.13 3hqfA1 LEU 11 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 3hqfA1 LEU 11 HD23 -0.20 -0.00 -0.02 -0.04 0.89 0.62 3hqfA1 GLU 12 H -0.26 0.39 -0.24 -0.55 8.60 7.95 3hqfA1 GLU 12 HA -0.13 0.04 0.37 -0.75 4.29 3.81 3hqfA1 GLU 12 HB2 -0.13 0.05 0.11 -0.04 2.09 2.08 3hqfA1 GLU 12 HB3 -0.34 0.07 0.13 -0.04 1.99 1.81 3hqfA1 GLU 12 HG2 -0.09 -0.02 -0.14 -0.04 2.34 2.05 3hqfA1 GLU 12 HG3 -0.05 -0.01 0.00 -0.04 2.34 2.23 3hqfA1 ILE 13 H -0.67 0.54 -0.06 -0.55 8.25 7.51 3hqfA1 ILE 13 HA -0.44 -0.04 0.43 -0.75 4.18 3.37 3hqfA1 ILE 13 HB -0.66 0.14 0.12 -0.04 1.89 1.45 3hqfA1 ILE 13 HG12 -2.08 0.24 0.00 -0.04 1.49 -0.39 3hqfA1 ILE 13 HG13 -1.83 -0.07 -0.07 -0.04 1.21 -0.80 3hqfA1 ILE 13 HG23 -0.45 -0.03 -0.19 -0.04 0.93 0.21 3hqfA1 ILE 13 HD13 -1.25 -0.03 -0.06 -0.04 0.88 -0.50 3hqfA1 ALA 14 H -0.29 0.85 -0.10 -0.55 8.40 8.32 3hqfA1 ALA 14 HA -0.11 -0.11 0.16 -0.75 4.34 3.52 3hqfA1 ALA 14 HB3 -0.15 0.03 0.03 -0.04 1.41 1.27 3hqfA1 CYS 15 H -0.09 0.32 -0.59 -0.55 8.50 7.59 3hqfA1 CYS 15 HA -0.03 0.17 0.97 -0.75 4.58 4.94 3hqfA1 CYS 15 HB2 -0.04 -0.09 0.12 -0.04 2.97 2.93 3hqfA1 CYS 15 HB3 -0.06 0.02 -0.09 -0.04 2.97 2.79 3hqfA1 GLU 16 H 0.03 0.45 -0.06 -0.55 8.60 8.47 3hqfA1 GLU 16 HA -0.01 0.15 0.87 -0.75 4.29 4.54 3hqfA1 GLU 16 HB2 0.23 0.10 0.11 -0.04 2.09 2.48 3hqfA1 GLU 16 HB3 -0.00 -0.18 0.13 -0.04 1.99 1.89 3hqfA1 GLU 16 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 3hqfA1 GLU 16 HG3 0.00 0.09 -0.14 -0.04 2.34 2.25 3hqfA1 ASN 17 H -0.17 0.13 0.10 -0.55 8.53 8.04 3hqfA1 ASN 17 HA -0.03 0.18 0.51 -0.75 4.76 4.66 3hqfA1 ASN 17 HB2 -0.08 0.02 0.09 -0.04 2.88 2.88 3hqfA1 ASN 17 HB3 -0.15 -0.01 0.25 -0.04 2.79 2.85 3hqfA1 ASN 17 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.89 3hqfA1 ASN 17 HD22 -0.06 0.01 -0.02 -0.04 7.74 7.62 3hqfA1 TYR 18 H 0.12 0.54 0.29 -0.55 8.29 8.69 3hqfA1 TYR 18 HA 0.10 0.29 1.17 -0.75 4.56 5.37 3hqfA1 TYR 18 HB2 -0.04 0.09 -0.01 -0.04 3.06 3.06 3hqfA1 TYR 18 HB3 0.05 -0.02 -0.13 -0.04 2.98 2.84 3hqfA1 TYR 18 HD2 -0.00 0.13 -0.52 -0.04 7.15 6.71 3hqfA1 TYR 18 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 3hqfA1 PHE 19 H 0.44 0.73 0.38 -0.55 8.34 9.33 3hqfA1 PHE 19 HA 0.12 0.04 0.95 -0.75 4.62 4.97 3hqfA1 PHE 19 HB2 0.07 0.02 -0.01 -0.04 3.15 3.18 3hqfA1 PHE 19 HB3 0.16 -0.02 0.11 -0.04 3.06 3.27 3hqfA1 PHE 19 HD2 0.08 -0.01 -0.18 -0.04 7.28 7.12 3hqfA1 PHE 19 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.25 3hqfA1 PHE 19 HZ 0.01 0.02 -0.19 -0.04 7.32 7.12 3hqfA1 VAL 20 H -0.43 0.97 0.35 -0.55 8.24 8.57 3hqfA1 VAL 20 HA 0.20 0.27 0.89 -0.75 4.13 4.74 3hqfA1 VAL 20 HB -0.08 0.08 0.01 -0.04 2.12 2.08 3hqfA1 VAL 20 HG13 0.06 -0.01 -0.32 -0.04 0.97 0.66 3hqfA1 VAL 20 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.66 3hqfA1 TYR 21 H 0.34 0.60 0.37 -0.55 8.29 9.05 3hqfA1 TYR 21 HA 0.15 0.27 1.01 -0.75 4.56 5.24 3hqfA1 TYR 21 HB2 0.46 -0.02 0.03 -0.04 3.06 3.49 3hqfA1 TYR 21 HB3 0.42 -0.05 0.22 -0.04 2.98 3.53 3hqfA1 TYR 21 HD2 0.28 0.09 0.01 -0.04 7.15 7.49 3hqfA1 TYR 21 HE2 0.20 0.00 -0.07 -0.04 6.85 6.94 3hqfA1 ILE 22 H 0.14 0.84 0.36 -0.55 8.25 9.03 3hqfA1 ILE 22 HA -0.06 0.36 1.14 -0.75 4.18 4.87 3hqfA1 ILE 22 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 3hqfA1 ILE 22 HG12 0.08 -0.00 -0.13 -0.04 1.49 1.40 3hqfA1 ILE 22 HG13 0.07 -0.11 -0.43 -0.04 1.21 0.70 3hqfA1 ILE 22 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 3hqfA1 ILE 22 HD13 0.04 0.01 -0.16 -0.04 0.88 0.73 3hqfA1 LYS 23 H -0.14 0.57 0.35 -0.55 8.42 8.65 3hqfA1 LYS 23 HA -0.04 0.14 0.47 -0.75 4.32 4.13 3hqfA1 LYS 23 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.81 3hqfA1 LYS 23 HB3 -0.30 0.02 -0.24 -0.04 1.79 1.23 3hqfA1 LYS 23 HG2 -0.22 -0.05 -0.24 -0.04 1.46 0.92 3hqfA1 LYS 23 HG3 -0.06 0.08 -0.89 -0.04 1.46 0.55 3hqfA1 LYS 23 HD2 -0.18 0.02 -0.13 -0.04 1.69 1.36 3hqfA1 LYS 23 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.45 3hqfA1 LYS 23 HE2 0.06 0.08 -0.01 -0.04 2.99 3.08 3hqfA1 LYS 23 HE3 0.13 -0.02 -0.04 -0.04 2.99 3.02 3hqfA1 ARG 24 H -0.01 0.13 -0.03 -0.55 8.46 7.99 3hqfA1 ARG 24 HA -0.02 0.36 0.61 -0.75 4.34 4.53 3hqfA1 ARG 24 HB2 -0.00 -0.17 0.03 -0.04 1.90 1.72 3hqfA1 ARG 24 HB3 -0.01 0.06 -0.07 -0.04 1.80 1.74 3hqfA1 ARG 24 HG2 0.00 -0.11 -0.33 -0.04 1.67 1.19 3hqfA1 ARG 24 HG3 0.00 0.03 -0.10 -0.04 1.67 1.56 3hqfA1 ARG 24 HD2 -0.00 0.38 -0.07 -0.04 3.22 3.48 3hqfA1 ARG 24 HD3 -0.00 -0.09 -0.22 -0.04 3.22 2.86 3hqfA1 LEU 25 H -0.04 0.65 0.13 -0.55 8.37 8.57 3hqfA1 LEU 25 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3hqfA1 LEU 25 HB2 -0.04 0.15 0.21 -0.04 1.64 1.91 3hqfA1 LEU 25 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.55 3hqfA1 LEU 25 HG -0.08 0.07 0.00 -0.04 1.64 1.59 3hqfA1 LEU 25 HD13 -0.12 0.02 -0.08 -0.04 0.93 0.72 3hqfA1 LEU 25 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 3hqfA1 SER 26 H 0.03 0.07 0.22 -0.55 8.46 8.23 3hqfA1 SER 26 HA 0.01 0.25 0.82 -0.75 4.49 4.81 3hqfA1 SER 26 HB2 0.01 0.00 0.20 -0.04 3.95 4.12 3hqfA1 SER 26 HB3 0.02 0.14 0.17 -0.04 3.93 4.21 3hqfA1 ALA 27 H 0.01 0.22 0.15 -0.55 8.40 8.23 3hqfA1 ALA 27 HA 0.01 0.16 0.46 -0.75 4.34 4.22 3hqfA1 ALA 27 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 3hqfA1 ASN 28 H 0.02 0.10 -0.09 -0.55 8.53 8.02 3hqfA1 ASN 28 HA 0.04 0.02 0.55 -0.75 4.76 4.60 3hqfA1 ASN 28 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 3hqfA1 ASN 28 HB3 0.06 0.05 -0.03 -0.04 2.79 2.82 3hqfA1 ASN 28 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.98 3hqfA1 ASN 28 HD22 0.08 0.04 -0.09 -0.04 7.74 7.72 3hqfA1 ASP 29 H 0.06 -0.03 -0.21 -0.55 8.40 7.68 3hqfA1 ASP 29 HA 0.15 0.23 0.51 -0.75 4.63 4.77 3hqfA1 ASP 29 HB2 0.05 0.07 0.09 -0.04 2.71 2.88 3hqfA1 ASP 29 HB3 0.09 0.10 -0.01 -0.04 2.70 2.84 3hqfA1 THR 30 H 0.03 0.28 -0.33 -0.55 8.28 7.71 3hqfA1 THR 30 HA 0.01 0.32 0.17 -0.75 4.39 4.14 3hqfA1 THR 30 HB -0.02 0.07 -0.58 -0.04 4.32 3.75 3hqfA1 THR 30 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.80 3hqfA1 GLY 31 H 0.05 0.17 -0.37 -0.55 8.43 7.73 3hqfA1 GLY 31 HA2 0.06 -0.02 0.31 -0.51 4.01 3.85 3hqfA1 GLY 31 HA3 0.05 0.25 0.67 -0.51 4.01 4.47 3hqfA1 ALA 32 H 0.02 0.25 -0.03 -0.55 8.40 8.09 3hqfA1 ALA 32 HA 0.01 0.11 0.29 -0.75 4.34 4.00 3hqfA1 ALA 32 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 3hqfA1 THR 33 H 0.02 0.08 -0.54 -0.55 8.28 7.29 3hqfA1 THR 33 HA 0.01 0.13 0.37 -0.75 4.39 4.14 3hqfA1 THR 33 HB -0.00 0.06 -0.01 -0.04 4.32 4.33 3hqfA1 THR 33 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.92 3hqfA1 GLY 34 H 0.03 0.43 -0.18 -0.55 8.43 8.16 3hqfA1 GLY 34 HA2 0.04 0.08 0.30 -0.51 4.01 3.93 3hqfA1 GLY 34 HA3 0.02 0.16 0.78 -0.51 4.01 4.46 3hqfA1 GLY 35 H 0.01 -0.10 -0.21 -0.55 8.43 7.59 3hqfA1 GLY 35 HA2 -0.17 0.15 0.49 -0.51 4.01 3.97 3hqfA1 GLY 35 HA3 -0.04 -0.04 0.26 -0.51 4.01 3.69 3hqfA1 HIS 36 H -0.18 0.15 0.08 -0.55 8.41 7.92 3hqfA1 HIS 36 HA 0.02 0.23 0.72 -0.75 4.63 4.85 3hqfA1 HIS 36 HB2 0.00 -0.00 0.10 -0.04 3.26 3.32 3hqfA1 HIS 36 HB3 0.01 0.03 0.16 -0.04 3.20 3.36 3hqfA1 HIS 36 HD2 0.01 0.12 -0.35 -0.04 6.97 6.70 3hqfA1 HIS 36 HE1 0.00 -0.01 0.00 -0.04 7.75 7.71 3hqfA1 GLN 37 H 0.08 0.14 -0.36 -0.55 8.47 7.78 3hqfA1 GLN 37 HA 0.06 0.09 0.32 -0.75 4.36 4.08 3hqfA1 GLN 37 HB2 0.06 -0.07 -0.01 -0.04 2.15 2.09 3hqfA1 GLN 37 HB3 0.09 0.10 0.02 -0.04 2.02 2.19 3hqfA1 GLN 37 HG2 0.13 0.04 -0.25 -0.04 2.40 2.27 3hqfA1 GLN 37 HG3 0.09 0.00 -0.06 -0.04 2.39 2.37 3hqfA1 GLN 37 HE21 0.20 -0.14 -0.13 -0.04 6.97 6.86 3hqfA1 GLN 37 HE22 0.18 0.38 -0.23 -0.04 7.69 7.98 3hqfA1 VAL 38 H 0.10 0.08 -0.25 -0.55 8.24 7.62 3hqfA1 VAL 38 HA 0.12 0.10 0.25 -0.75 4.13 3.84 3hqfA1 VAL 38 HB 0.07 -0.11 0.16 -0.04 2.12 2.19 3hqfA1 VAL 38 HG13 0.06 0.01 -0.06 -0.04 0.97 0.93 3hqfA1 VAL 38 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 3hqfA1 GLY 39 H 0.17 0.21 -0.23 -0.55 8.43 8.04 3hqfA1 GLY 39 HA2 0.23 -0.00 0.55 -0.51 4.01 4.28 3hqfA1 GLY 39 HA3 0.09 0.06 0.32 -0.51 4.01 3.97 3hqfA1 LEU 40 H 0.43 0.81 0.35 -0.55 8.37 9.41 3hqfA1 LEU 40 HA 0.33 0.06 0.71 -0.75 4.35 4.69 3hqfA1 LEU 40 HB2 0.66 0.03 0.00 -0.04 1.64 2.29 3hqfA1 LEU 40 HB3 0.67 -0.06 0.12 -0.04 1.64 2.32 3hqfA1 LEU 40 HG 0.43 0.22 -0.35 -0.04 1.64 1.89 3hqfA1 LEU 40 HD13 0.14 -0.03 -0.02 -0.04 0.93 0.98 3hqfA1 LEU 40 HD23 0.38 -0.02 -0.14 -0.04 0.89 1.08 3hqfA1 TYR 41 H 0.34 0.07 0.17 -0.55 8.29 8.32 3hqfA1 TYR 41 HA 0.14 0.18 0.69 -0.75 4.56 4.82 3hqfA1 TYR 41 HB2 0.11 -0.02 0.11 -0.04 3.06 3.22 3hqfA1 TYR 41 HB3 0.15 -0.08 0.14 -0.04 2.98 3.14 3hqfA1 TYR 41 HD2 0.13 -0.04 -0.22 -0.04 7.15 6.99 3hqfA1 TYR 41 HE2 0.08 -0.04 -0.11 -0.04 6.85 6.73 3hqfA1 ILE 42 H -0.43 0.41 0.12 -0.55 8.25 7.80 3hqfA1 ILE 42 HA 0.00 0.22 0.82 -0.75 4.18 4.46 3hqfA1 ILE 42 HB -0.27 0.03 -0.03 -0.04 1.89 1.58 3hqfA1 ILE 42 HG12 -0.10 -0.01 -0.35 -0.04 1.49 0.98 3hqfA1 ILE 42 HG13 -0.24 -0.06 -0.28 -0.04 1.21 0.58 3hqfA1 ILE 42 HG23 0.25 0.02 -0.32 -0.04 0.93 0.83 3hqfA1 ILE 42 HD13 -0.13 0.00 -0.22 -0.04 0.88 0.49 3hqfA1 PRO 43 HA -0.04 0.14 0.67 -0.51 4.44 4.71 3hqfA1 PRO 43 HB2 0.03 -0.06 -0.00 -0.04 2.28 2.21 3hqfA1 PRO 43 HB3 0.15 0.10 0.08 -0.04 2.02 2.32 3hqfA1 PRO 43 HG2 -0.14 -0.17 -0.01 -0.04 2.03 1.67 3hqfA1 PRO 43 HG3 0.01 0.13 -0.01 -0.04 2.03 2.12 3hqfA1 PRO 43 HD2 -0.71 0.09 0.15 -0.04 3.68 3.17 3hqfA1 PRO 43 HD3 -0.10 0.19 0.10 -0.04 3.65 3.80 3hqfA1 SER 44 H -0.04 0.20 0.18 -0.55 8.46 8.25 3hqfA1 SER 44 HA -0.18 0.07 0.33 -0.75 4.49 3.96 3hqfA1 SER 44 HB2 -0.04 0.04 0.19 -0.04 3.95 4.10 3hqfA1 SER 44 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 3hqfA1 GLY 45 H -0.04 0.11 -0.15 -0.55 8.43 7.81 3hqfA1 GLY 45 HA2 -0.07 0.06 0.33 -0.51 4.01 3.82 3hqfA1 GLY 45 HA3 -0.02 0.09 0.21 -0.51 4.01 3.78 3hqfA1 ILE 46 H -0.12 0.27 -0.34 -0.55 8.25 7.51 3hqfA1 ILE 46 HA -0.21 0.06 0.51 -0.75 4.18 3.78 3hqfA1 ILE 46 HB -0.24 0.17 0.02 -0.04 1.89 1.80 3hqfA1 ILE 46 HG12 -0.17 -0.05 -0.03 -0.04 1.49 1.20 3hqfA1 ILE 46 HG13 -0.52 0.00 -0.02 -0.04 1.21 0.63 3hqfA1 ILE 46 HG23 -0.34 -0.01 -0.24 -0.04 0.93 0.30 3hqfA1 ILE 46 HD13 0.22 0.01 -0.09 -0.04 0.88 0.98 3hqfA1 VAL 47 H -0.15 0.34 -0.19 -0.55 8.24 7.69 3hqfA1 VAL 47 HA 0.10 -0.00 0.28 -0.75 4.13 3.75 3hqfA1 VAL 47 HB -0.20 0.09 0.02 -0.04 2.12 1.99 3hqfA1 VAL 47 HG13 -0.11 0.01 -0.28 -0.04 0.97 0.56 3hqfA1 VAL 47 HG23 -0.16 -0.01 -0.13 -0.04 0.95 0.61 3hqfA1 GLU 48 H -0.14 0.39 -0.13 -0.55 8.60 8.17 3hqfA1 GLU 48 HA -0.10 0.06 0.25 -0.75 4.29 3.75 3hqfA1 GLU 48 HB2 -0.11 -0.04 0.06 -0.04 2.09 1.97 3hqfA1 GLU 48 HB3 -0.09 0.02 -0.05 -0.04 1.99 1.83 3hqfA1 GLU 48 HG2 -0.07 0.04 -0.02 -0.04 2.34 2.25 3hqfA1 GLU 48 HG3 -0.11 -0.01 -0.07 -0.04 2.34 2.10 3hqfA1 LYS 49 H -0.24 0.38 -0.36 -0.55 8.42 7.65 3hqfA1 LYS 49 HA -0.21 0.14 0.56 -0.75 4.32 4.07 3hqfA1 LYS 49 HB2 -0.38 0.01 0.04 -0.04 1.87 1.50 3hqfA1 LYS 49 HB3 -0.74 -0.00 -0.02 -0.04 1.79 0.99 3hqfA1 LYS 49 HG2 -0.25 0.04 0.07 -0.04 1.46 1.28 3hqfA1 LYS 49 HG3 -0.21 -0.03 -0.01 -0.04 1.46 1.17 3hqfA1 LYS 49 HD2 -0.56 -0.04 -0.05 -0.04 1.69 1.00 3hqfA1 LYS 49 HD3 -0.65 -0.01 -0.09 -0.04 1.68 0.88 3hqfA1 LYS 49 HE2 -0.11 0.04 -0.02 -0.04 2.99 2.86 3hqfA1 LYS 49 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3hqfA1 LEU 50 H -0.34 0.52 -0.05 -0.55 8.37 7.95 3hqfA1 LEU 50 HA -0.45 0.16 0.64 -0.75 4.35 3.95 3hqfA1 LEU 50 HB2 -0.67 0.15 0.05 -0.04 1.64 1.12 3hqfA1 LEU 50 HB3 -1.14 -0.11 0.04 -0.04 1.64 0.39 3hqfA1 LEU 50 HG -0.61 -0.05 -0.16 -0.04 1.64 0.78 3hqfA1 LEU 50 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.32 3hqfA1 LEU 50 HD23 -0.18 -0.00 -0.09 -0.04 0.89 0.58 3hqfA1 PHE 51 H -0.14 0.60 -0.17 -0.55 8.34 8.08 3hqfA1 PHE 51 HA -0.07 0.05 0.78 -0.75 4.62 4.62 3hqfA1 PHE 51 HB2 -0.14 0.01 0.05 -0.04 3.15 3.03 3hqfA1 PHE 51 HB3 -0.09 -0.05 0.01 -0.04 3.06 2.88 3hqfA1 PHE 51 HD2 -0.14 -0.01 -0.13 -0.04 7.28 6.97 3hqfA1 PHE 51 HE2 -0.18 0.08 -0.18 -0.04 7.38 7.06 3hqfA1 PHE 51 HZ 0.22 -0.04 -0.21 -0.04 7.32 7.25 3hqfA1 PRO 52 HA -0.01 0.14 0.41 -0.51 4.44 4.47 3hqfA1 PRO 52 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 3hqfA1 PRO 52 HB3 -0.04 0.14 0.07 -0.04 2.02 2.15 3hqfA1 PRO 52 HG2 -0.02 -0.14 -0.03 -0.04 2.03 1.80 3hqfA1 PRO 52 HG3 -0.06 0.20 -0.04 -0.04 2.03 2.09 3hqfA1 PRO 52 HD2 -0.10 0.11 -0.24 -0.04 3.68 3.41 3hqfA1 PRO 52 HD3 -0.13 0.28 -0.36 -0.04 3.65 3.40 3hqfA1 SER 53 H 0.05 0.10 -0.25 -0.55 8.46 7.81 3hqfA1 SER 53 HA 0.06 0.08 0.15 -0.75 4.49 4.03 3hqfA1 SER 53 HB2 0.05 0.02 0.04 -0.04 3.95 4.02 3hqfA1 SER 53 HB3 0.04 -0.03 0.06 -0.04 3.93 3.97 3hqfA1 ILE 54 H 0.07 0.23 -0.65 -0.55 8.25 7.34 3hqfA1 ILE 54 HA -0.02 0.15 0.64 -0.75 4.18 4.19 3hqfA1 ILE 54 HB -0.11 0.03 -0.17 -0.04 1.89 1.60 3hqfA1 ILE 54 HG12 -0.01 0.23 -0.13 -0.04 1.49 1.54 3hqfA1 ILE 54 HG13 -0.08 -0.06 -0.27 -0.04 1.21 0.77 3hqfA1 ILE 54 HG23 -0.06 -0.01 -0.32 -0.04 0.93 0.50 3hqfA1 ILE 54 HD13 -0.25 -0.03 -0.26 -0.04 0.88 0.29 3hqfA1 ASN 55 H 0.10 0.76 -0.35 -0.55 8.53 8.49 3hqfA1 ASN 55 HA -0.05 0.06 0.29 -0.75 4.76 4.29 3hqfA1 ASN 55 HB2 -0.05 0.07 -0.13 -0.04 2.88 2.73 3hqfA1 ASN 55 HB3 0.01 0.09 0.20 -0.04 2.79 3.05 3hqfA1 ASN 55 HD21 -0.05 -0.07 -0.04 -0.04 7.03 6.83 3hqfA1 ASN 55 HD22 -0.04 0.08 0.03 -0.04 7.74 7.77 3hqfA1 HIS 56 H 0.06 0.53 0.25 -0.55 8.41 8.70 3hqfA1 HIS 56 HA 0.07 0.07 0.57 -0.75 4.63 4.58 3hqfA1 HIS 56 HB2 0.01 -0.18 0.08 -0.04 3.26 3.13 3hqfA1 HIS 56 HB3 0.02 0.24 -0.30 -0.04 3.20 3.11 3hqfA1 HIS 56 HD2 0.02 0.09 -0.46 -0.04 6.97 6.57 3hqfA1 HIS 56 HE1 0.00 -0.02 -0.19 -0.04 7.75 7.50 3hqfA1 THR 57 H 0.10 0.17 0.09 -0.55 8.28 8.10 3hqfA1 THR 57 HA -0.04 0.27 0.96 -0.75 4.39 4.83 3hqfA1 THR 57 HB -0.57 0.01 0.20 -0.04 4.32 3.92 3hqfA1 THR 57 HG23 -0.59 0.00 -0.13 -0.04 1.22 0.46 3hqfA1 ARG 58 H 0.56 0.15 -0.12 -0.55 8.46 8.50 3hqfA1 ARG 58 HA 0.12 0.26 0.94 -0.75 4.34 4.90 3hqfA1 ARG 58 HB2 0.03 0.02 0.17 -0.04 1.90 2.09 3hqfA1 ARG 58 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 3hqfA1 ARG 58 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.44 3hqfA1 ARG 58 HG3 0.12 0.01 -0.10 -0.04 1.67 1.66 3hqfA1 ARG 58 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.07 3hqfA1 ARG 58 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 3hqfA1 GLU 59 H 0.29 0.32 -0.20 -0.55 8.60 8.46 3hqfA1 GLU 59 HA 0.10 0.07 0.41 -0.75 4.29 4.12 3hqfA1 GLU 59 HB2 0.15 0.13 -0.15 -0.04 2.09 2.18 3hqfA1 GLU 59 HB3 0.25 -0.03 -0.14 -0.04 1.99 2.03 3hqfA1 GLU 59 HG2 -0.06 0.12 -0.16 -0.04 2.34 2.21 3hqfA1 GLU 59 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 3hqfA1 LEU 60 H -0.31 0.15 0.06 -0.55 8.37 7.72 3hqfA1 LEU 60 HA -0.73 0.08 0.62 -0.75 4.35 3.56 3hqfA1 LEU 60 HB2 -1.44 0.03 0.02 -0.04 1.64 0.21 3hqfA1 LEU 60 HB3 -0.47 0.01 0.12 -0.04 1.64 1.26 3hqfA1 LEU 60 HG -0.25 0.06 -0.31 -0.04 1.64 1.10 3hqfA1 LEU 60 HD13 -0.27 -0.04 -0.00 -0.04 0.93 0.57 3hqfA1 LEU 60 HD23 -0.19 0.01 -0.03 -0.04 0.89 0.64 3hqfA1 ASN 61 H -0.28 -0.00 0.22 -0.55 8.53 7.92 3hqfA1 ASN 61 HA -0.27 0.37 0.49 -0.75 4.76 4.60 3hqfA1 ASN 61 HB2 -0.12 0.10 -0.08 -0.04 2.88 2.74 3hqfA1 ASN 61 HB3 -0.21 0.00 0.07 -0.04 2.79 2.61 3hqfA1 ASN 61 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.00 3hqfA1 ASN 61 HD22 0.05 0.08 -0.07 -0.04 7.74 7.77 3hqfA1 PRO 62 HA -0.14 0.05 0.43 -0.51 4.44 4.27 3hqfA1 PRO 62 HB2 -0.15 0.00 -0.01 -0.04 2.28 2.08 3hqfA1 PRO 62 HB3 -0.13 -0.01 0.02 -0.04 2.02 1.86 3hqfA1 PRO 62 HG2 -0.20 0.07 0.20 -0.04 2.03 2.06 3hqfA1 PRO 62 HG3 -0.65 0.04 0.05 -0.04 2.03 1.42 3hqfA1 PRO 62 HD2 -0.33 0.12 0.26 -0.04 3.68 3.69 3hqfA1 PRO 62 HD3 -0.25 0.18 -0.25 -0.04 3.65 3.28 3hqfA1 SER 63 H -0.15 0.21 0.25 -0.55 8.46 8.23 3hqfA1 SER 63 HA -0.27 0.24 0.93 -0.75 4.49 4.64 3hqfA1 SER 63 HB2 -0.40 0.03 0.02 -0.04 3.95 3.56 3hqfA1 SER 63 HB3 -0.31 0.01 -0.21 -0.04 3.93 3.38 3hqfA1 VAL 64 H -0.40 0.56 0.37 -0.55 8.24 8.22 3hqfA1 VAL 64 HA -0.17 0.07 0.71 -0.75 4.13 3.99 3hqfA1 VAL 64 HB -0.09 -0.05 -0.41 -0.04 2.12 1.52 3hqfA1 VAL 64 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 3hqfA1 VAL 64 HG23 0.04 0.00 0.09 -0.04 0.95 1.04 3hqfA1 PHE 65 H 0.12 0.12 0.19 -0.55 8.34 8.22 3hqfA1 PHE 65 HA -0.05 0.29 1.14 -0.75 4.62 5.25 3hqfA1 PHE 65 HB2 0.01 -0.06 0.08 -0.04 3.15 3.13 3hqfA1 PHE 65 HB3 0.00 0.04 0.06 -0.04 3.06 3.11 3hqfA1 PHE 65 HD2 -0.04 0.13 -0.09 -0.04 7.28 7.25 3hqfA1 PHE 65 HE2 -0.05 0.00 -0.08 -0.04 7.38 7.22 3hqfA1 PHE 65 HZ -0.04 -0.02 -0.07 -0.04 7.32 7.15 3hqfA1 LEU 66 H 0.21 0.71 0.26 -0.55 8.37 9.01 3hqfA1 LEU 66 HA 0.19 0.15 0.51 -0.75 4.35 4.45 3hqfA1 LEU 66 HB2 0.28 -0.08 -0.42 -0.04 1.64 1.38 3hqfA1 LEU 66 HB3 0.32 0.20 -0.32 -0.04 1.64 1.79 3hqfA1 LEU 66 HG 0.23 -0.06 -0.45 -0.04 1.64 1.32 3hqfA1 LEU 66 HD13 0.59 -0.01 -0.33 -0.04 0.93 1.13 3hqfA1 LEU 66 HD23 0.00 0.05 -0.38 -0.04 0.89 0.52 3hqfA1 THR 67 H 0.17 0.54 0.22 -0.55 8.28 8.65 3hqfA1 THR 67 HA 0.14 0.24 0.91 -0.75 4.39 4.93 3hqfA1 THR 67 HB 0.14 -0.00 0.29 -0.04 4.32 4.71 3hqfA1 THR 67 HG23 0.13 -0.01 -0.13 -0.04 1.22 1.17 3hqfA1 ALA 68 H 0.19 0.82 0.51 -0.55 8.40 9.37 3hqfA1 ALA 68 HA 0.29 0.13 0.86 -0.75 4.34 4.86 3hqfA1 ALA 68 HB3 0.41 -0.02 0.12 -0.04 1.41 1.87 3hqfA1 HIS 69 H 0.23 0.68 0.40 -0.55 8.41 9.17 3hqfA1 HIS 69 HA 0.08 0.17 1.01 -0.75 4.63 5.13 3hqfA1 HIS 69 HB2 0.11 0.01 -0.06 -0.04 3.26 3.28 3hqfA1 HIS 69 HB3 0.13 0.02 0.12 -0.04 3.20 3.43 3hqfA1 HIS 69 HD2 0.16 -0.09 -0.21 -0.04 6.97 6.78 3hqfA1 HIS 69 HE1 0.04 -0.01 0.03 -0.04 7.75 7.76 3hqfA1 VAL 70 H -0.45 0.29 0.11 -0.55 8.24 7.64 3hqfA1 VAL 70 HA -0.24 0.05 0.92 -0.75 4.13 4.11 3hqfA1 VAL 70 HB -0.25 0.15 0.11 -0.04 2.12 2.09 3hqfA1 VAL 70 HG13 -0.28 -0.08 -0.07 -0.04 0.97 0.50 3hqfA1 VAL 70 HG23 -0.16 -0.00 -0.12 -0.04 0.95 0.63 3hqfA1 SER 71 H -0.31 0.79 0.44 -0.55 8.46 8.83 3hqfA1 SER 71 HA -0.16 0.17 0.54 -0.75 4.49 4.29 3hqfA1 SER 71 HB2 -0.55 0.01 0.02 -0.04 3.95 3.39 3hqfA1 SER 71 HB3 -0.13 -0.01 0.04 -0.04 3.93 3.79 3hqfA1 SER 72 H -0.75 0.08 0.14 -0.55 8.46 7.39 3hqfA1 SER 72 HA -2.19 0.12 0.47 -0.75 4.49 2.14 3hqfA1 SER 72 HB2 -1.70 0.09 0.10 -0.04 3.95 2.40 3hqfA1 SER 72 HB3 -3.36 -0.08 0.11 -0.04 3.93 0.56 3hqfA1 HIS 73 H -0.37 0.18 -0.31 -0.55 8.41 7.36 3hqfA1 HIS 73 HA -0.31 0.16 0.80 -0.75 4.63 4.52 3hqfA1 HIS 73 HB2 -0.28 -0.07 -0.09 -0.04 3.26 2.78 3hqfA1 HIS 73 HB3 -0.21 0.13 -0.01 -0.04 3.20 3.06 3hqfA1 HIS 73 HD2 -0.19 0.04 -0.01 -0.04 6.97 6.77 3hqfA1 HIS 73 HE1 -0.42 0.21 -0.00 -0.04 7.75 7.50 3hqfA1 ASP 74 H -0.11 0.14 0.10 -0.55 8.40 7.99 3hqfA1 ASP 74 HA -0.08 0.13 0.76 -0.75 4.63 4.69 3hqfA1 ASP 74 HB2 -0.07 0.01 0.10 -0.04 2.71 2.71 3hqfA1 ASP 74 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.75 3hqfA1 CYS 75 H -0.05 0.29 0.06 -0.55 8.50 8.24 3hqfA1 CYS 75 HA -0.04 0.13 0.61 -0.75 4.58 4.52 3hqfA1 CYS 75 HB2 -0.08 0.10 -0.57 -0.04 2.97 2.38 3hqfA1 CYS 75 HB3 -0.12 0.04 -0.31 -0.04 2.97 2.54 3hqfA1 PRO 76 HA 0.03 0.01 0.62 -0.51 4.44 4.58 3hqfA1 PRO 76 HB2 0.03 0.12 0.01 -0.04 2.28 2.40 3hqfA1 PRO 76 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 3hqfA1 PRO 76 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 3hqfA1 PRO 76 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3hqfA1 PRO 76 HD2 -0.00 0.07 0.12 -0.04 3.68 3.83 3hqfA1 PRO 76 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 3hqfA1 ASP 77 H 0.08 0.03 0.25 -0.55 8.40 8.22 3hqfA1 ASP 77 HA 0.11 0.15 0.70 -0.75 4.63 4.84 3hqfA1 ASP 77 HB2 0.10 -0.08 0.13 -0.04 2.71 2.81 3hqfA1 ASP 77 HB3 0.13 0.04 0.07 -0.04 2.70 2.90 3hqfA1 SER 78 H 0.14 0.36 0.39 -0.55 8.46 8.80 3hqfA1 SER 78 HA 0.07 0.10 0.34 -0.75 4.49 4.23 3hqfA1 SER 78 HB2 0.06 -0.08 0.07 -0.04 3.95 3.96 3hqfA1 SER 78 HB3 0.08 0.09 -0.13 -0.04 3.93 3.93 3hqfA1 GLU 79 H 0.03 0.13 0.12 -0.55 8.60 8.33 3hqfA1 GLU 79 HA 0.09 0.19 0.89 -0.75 4.29 4.70 3hqfA1 GLU 79 HB2 -0.05 -0.05 0.23 -0.04 2.09 2.17 3hqfA1 GLU 79 HB3 -0.04 0.04 0.11 -0.04 1.99 2.06 3hqfA1 GLU 79 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.22 3hqfA1 GLU 79 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.20 3hqfA1 ALA 80 H 0.10 0.42 0.31 -0.55 8.40 8.68 3hqfA1 ALA 80 HA -0.20 0.23 0.42 -0.75 4.34 4.04 3hqfA1 ALA 80 HB3 -0.29 -0.04 -0.06 -0.04 1.41 0.98 3hqfA1 ARG 81 H -0.34 0.58 0.24 -0.55 8.46 8.39 3hqfA1 ARG 81 HA -0.35 0.25 0.99 -0.75 4.34 4.47 3hqfA1 ARG 81 HB2 -0.08 0.06 -0.11 -0.04 1.90 1.72 3hqfA1 ARG 81 HB3 -0.21 -0.11 0.06 -0.04 1.80 1.49 3hqfA1 ARG 81 HG2 -0.45 0.04 -0.28 -0.04 1.67 0.94 3hqfA1 ARG 81 HG3 -1.03 0.02 -0.11 -0.04 1.67 0.50 3hqfA1 ARG 81 HD2 -0.14 -0.00 -0.09 -0.04 3.22 2.94 3hqfA1 ARG 81 HD3 -0.15 -0.06 -0.10 -0.04 3.22 2.87 3hqfA1 ALA 82 H -0.42 0.56 0.27 -0.55 8.40 8.27 3hqfA1 ALA 82 HA -0.37 0.19 0.89 -0.75 4.34 4.29 3hqfA1 ALA 82 HB3 -0.92 -0.02 0.01 -0.04 1.41 0.44 3hqfA1 ILE 83 H -0.29 0.71 0.44 -0.55 8.25 8.56 3hqfA1 ILE 83 HA -0.33 0.32 1.09 -0.75 4.18 4.50 3hqfA1 ILE 83 HB -0.42 -0.10 -0.00 -0.04 1.89 1.33 3hqfA1 ILE 83 HG12 -0.34 0.05 -0.27 -0.04 1.49 0.89 3hqfA1 ILE 83 HG13 -0.32 -0.03 -0.72 -0.04 1.21 0.10 3hqfA1 ILE 83 HG23 -0.98 0.00 -0.30 -0.04 0.93 -0.39 3hqfA1 ILE 83 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.54 3hqfA1 TYR 84 H -0.19 0.72 0.17 -0.55 8.29 8.43 3hqfA1 TYR 84 HA -0.20 0.09 0.89 -0.75 4.56 4.59 3hqfA1 TYR 84 HB2 -0.19 -0.01 0.01 -0.04 3.06 2.84 3hqfA1 TYR 84 HB3 -0.23 0.11 0.26 -0.04 2.98 3.09 3hqfA1 TYR 84 HD2 -0.12 0.16 -0.08 -0.04 7.15 7.07 3hqfA1 TYR 84 HE2 -0.02 -0.06 -0.21 -0.04 6.85 6.51 3hqfA1 TYR 85 H 0.05 0.51 0.15 -0.55 8.29 8.46 3hqfA1 TYR 85 HA -0.10 0.01 0.70 -0.75 4.56 4.42 3hqfA1 TYR 85 HB2 0.04 0.15 0.20 -0.04 3.06 3.41 3hqfA1 TYR 85 HB3 -0.00 -0.15 0.02 -0.04 2.98 2.80 3hqfA1 TYR 85 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.01 3hqfA1 TYR 85 HE2 -0.05 0.03 -0.09 -0.04 6.85 6.70 3hqfA1 ASN 86 H -0.13 0.11 0.24 -0.55 8.53 8.21 3hqfA1 ASN 86 HA -0.13 0.25 0.84 -0.75 4.76 4.96 3hqfA1 ASN 86 HB2 -0.44 -0.03 0.19 -0.04 2.88 2.56 3hqfA1 ASN 86 HB3 -2.03 0.08 -0.18 -0.04 2.79 0.62 3hqfA1 ASN 86 HD21 -0.19 0.29 0.30 -0.04 7.03 7.38 3hqfA1 ASN 86 HD22 -0.48 0.16 0.30 -0.04 7.74 7.68 3hqfA1 SER 87 H 0.05 0.08 -0.05 -0.55 8.46 7.99 3hqfA1 SER 87 HA 0.20 0.10 0.29 -0.75 4.49 4.33 3hqfA1 SER 87 HB2 0.06 0.11 0.09 -0.04 3.95 4.17 3hqfA1 SER 87 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 3hqfA1 ARG 88 H 0.08 0.75 -0.40 -0.55 8.46 8.34 3hqfA1 ARG 88 HA 0.01 0.28 0.09 -0.75 4.34 3.97 3hqfA1 ARG 88 HB2 0.04 0.13 -0.13 -0.04 1.90 1.89 3hqfA1 ARG 88 HB3 -0.11 0.00 -0.15 -0.04 1.80 1.50 3hqfA1 ARG 88 HG2 -0.01 0.16 0.04 -0.04 1.67 1.81 3hqfA1 ARG 88 HG3 0.02 0.11 -0.31 -0.04 1.67 1.45 3hqfA1 ARG 88 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3hqfA1 ARG 88 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 3hqfA1 HIS 89 H 0.20 0.48 -0.14 -0.55 8.41 8.41 3hqfA1 HIS 89 HA -0.09 0.12 0.61 -0.75 4.63 4.52 3hqfA1 HIS 89 HB2 -0.02 0.10 0.16 -0.04 3.26 3.46 3hqfA1 HIS 89 HB3 -0.34 0.04 0.11 -0.04 3.20 2.97 3hqfA1 HIS 89 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 3hqfA1 HIS 89 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 3hqfA1 PHE 90 H 0.30 0.14 -0.34 -0.55 8.34 7.89 3hqfA1 PHE 90 HA 0.02 0.25 0.82 -0.75 4.62 4.96 3hqfA1 PHE 90 HB2 0.00 -0.10 0.11 -0.04 3.15 3.11 3hqfA1 PHE 90 HB3 0.00 0.00 0.17 -0.04 3.06 3.20 3hqfA1 PHE 90 HD2 0.00 0.00 -0.07 -0.04 7.28 7.18 3hqfA1 PHE 90 HE2 -0.03 0.03 -0.16 -0.04 7.38 7.17 3hqfA1 PHE 90 HZ -0.01 -0.06 -0.54 -0.04 7.32 6.67 3hqfA1 GLY 91 H 0.01 0.28 -0.50 -0.55 8.43 7.69 3hqfA1 GLY 91 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 3hqfA1 GLY 91 HA3 0.04 0.07 0.55 -0.51 4.01 4.15 3hqfA1 LYS 92 H 0.06 0.52 -0.17 -0.55 8.42 8.27 3hqfA1 LYS 92 HA 0.02 0.20 0.75 -0.75 4.32 4.53 3hqfA1 LYS 92 HB2 0.04 -0.13 -0.01 -0.04 1.87 1.74 3hqfA1 LYS 92 HB3 0.02 -0.10 0.12 -0.04 1.79 1.79 3hqfA1 LYS 92 HG2 0.02 0.11 -0.18 -0.04 1.46 1.38 3hqfA1 LYS 92 HG3 0.05 0.13 -0.27 -0.04 1.46 1.33 3hqfA1 LYS 92 HD2 0.01 -0.10 -0.01 -0.04 1.69 1.55 3hqfA1 LYS 92 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3hqfA1 LYS 92 HE2 0.02 0.04 -0.04 -0.04 2.99 2.98 3hqfA1 LYS 92 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 3hqfA1 THR 93 H 0.02 -0.04 0.04 -0.55 8.28 7.76 3hqfA1 THR 93 HA 0.01 0.39 0.86 -0.75 4.39 4.90 3hqfA1 THR 93 HB 0.01 0.04 0.01 -0.04 4.32 4.34 3hqfA1 THR 93 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 3hqfA1 ARG 94 H 0.03 -0.11 0.01 -0.55 8.46 7.84 3hqfA1 ARG 94 HA 0.06 0.17 0.45 -0.75 4.34 4.27 3hqfA1 ARG 94 HB2 0.05 -0.26 0.01 -0.04 1.90 1.66 3hqfA1 ARG 94 HB3 0.09 0.12 -0.05 -0.04 1.80 1.92 3hqfA1 ARG 94 HG2 -0.01 -0.10 0.01 -0.04 1.67 1.52 3hqfA1 ARG 94 HG3 -0.08 0.06 -0.01 -0.04 1.67 1.59 3hqfA1 ARG 94 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.12 3hqfA1 ARG 94 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 3hqfA1 ASN 95 H 0.12 0.14 0.03 -0.55 8.53 8.27 3hqfA1 ASN 95 HA 0.22 0.18 0.62 -0.75 4.76 5.02 3hqfA1 ASN 95 HB2 0.12 0.04 -0.12 -0.04 2.88 2.88 3hqfA1 ASN 95 HB3 0.12 -0.00 0.14 -0.04 2.79 3.02 3hqfA1 ASN 95 HD21 0.16 -0.01 0.01 -0.04 7.03 7.15 3hqfA1 ASN 95 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 3hqfA1 GLU 96 H 0.26 0.60 0.32 -0.55 8.60 9.23 3hqfA1 GLU 96 HA 0.10 0.11 0.63 -0.75 4.29 4.38 3hqfA1 GLU 96 HB2 0.09 0.03 0.20 -0.04 2.09 2.37 3hqfA1 GLU 96 HB3 0.19 0.06 -0.07 -0.04 1.99 2.13 3hqfA1 GLU 96 HG2 0.17 -0.14 -0.02 -0.04 2.34 2.30 3hqfA1 GLU 96 HG3 0.18 0.07 -0.26 -0.04 2.34 2.29 3hqfA1 LYS 97 H -0.16 0.18 0.25 -0.55 8.42 8.14 3hqfA1 LYS 97 HA -0.06 0.34 0.98 -0.75 4.32 4.82 3hqfA1 LYS 97 HB2 -0.25 0.04 -0.01 -0.04 1.87 1.61 3hqfA1 LYS 97 HB3 -0.20 0.00 -0.03 -0.04 1.79 1.52 3hqfA1 LYS 97 HG2 -0.28 -0.03 -0.10 -0.04 1.46 1.02 3hqfA1 LYS 97 HG3 -0.25 0.11 -0.05 -0.04 1.46 1.23 3hqfA1 LYS 97 HD2 -0.24 -0.10 -0.40 -0.04 1.69 0.91 3hqfA1 LYS 97 HD3 -0.25 -0.06 -0.07 -0.04 1.68 1.27 3hqfA1 LYS 97 HE2 -0.49 0.01 -0.08 -0.04 2.99 2.39 3hqfA1 LYS 97 HE3 -1.58 0.08 -0.14 -0.04 2.99 1.32 3hqfA1 ARG 98 H -0.15 0.53 0.42 -0.55 8.46 8.71 3hqfA1 ARG 98 HA -0.01 0.20 0.86 -0.75 4.34 4.64 3hqfA1 ARG 98 HB2 0.13 -0.02 -0.45 -0.04 1.90 1.51 3hqfA1 ARG 98 HB3 0.03 -0.02 -0.09 -0.04 1.80 1.68 3hqfA1 ARG 98 HG2 0.07 0.01 -0.30 -0.04 1.67 1.41 3hqfA1 ARG 98 HG3 0.13 0.01 -0.25 -0.04 1.67 1.52 3hqfA1 ARG 98 HD2 0.25 -0.00 -0.17 -0.04 3.22 3.26 3hqfA1 ARG 98 HD3 0.13 0.07 -0.22 -0.04 3.22 3.16 3hqfA1 ILE 99 H 0.11 0.57 0.27 -0.55 8.25 8.65 3hqfA1 ILE 99 HA -0.23 0.36 0.72 -0.75 4.18 4.28 3hqfA1 ILE 99 HB 0.38 -0.06 0.09 -0.04 1.89 2.26 3hqfA1 ILE 99 HG12 -0.15 0.02 -0.04 -0.04 1.49 1.28 3hqfA1 ILE 99 HG13 -0.01 -0.08 -0.45 -0.04 1.21 0.63 3hqfA1 ILE 99 HG23 -0.63 0.00 -0.23 -0.04 0.93 0.03 3hqfA1 ILE 99 HD13 0.48 -0.01 -0.16 -0.04 0.88 1.15 3hqfA1 THR 100 H -0.33 0.60 0.24 -0.55 8.28 8.24 3hqfA1 THR 100 HA -0.38 0.21 1.15 -0.75 4.39 4.62 3hqfA1 THR 100 HB -0.10 0.07 0.21 -0.04 4.32 4.46 3hqfA1 THR 100 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 3hqfA1 ARG 101 H -0.20 0.33 0.23 -0.55 8.46 8.28 3hqfA1 ARG 101 HA -0.07 -0.02 0.34 -0.75 4.34 3.83 3hqfA1 ARG 101 HB2 -0.15 0.13 0.26 -0.04 1.90 2.11 3hqfA1 ARG 101 HB3 -0.04 0.04 0.17 -0.04 1.80 1.93 3hqfA1 ARG 101 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 3hqfA1 ARG 101 HG3 -0.06 -0.06 -0.15 -0.04 1.67 1.36 3hqfA1 ARG 101 HD2 0.16 0.05 -0.06 -0.04 3.22 3.33 3hqfA1 ARG 101 HD3 0.09 0.02 0.02 -0.04 3.22 3.31 3hqfA1 TRP 102 H -0.07 0.16 -0.05 -0.55 7.97 7.46 3hqfA1 TRP 102 HA 0.03 0.14 0.62 -0.75 4.62 4.65 3hqfA1 TRP 102 HB2 0.01 0.10 -0.13 -0.04 3.23 3.17 3hqfA1 TRP 102 HB3 -0.01 -0.09 -0.09 -0.04 3.23 3.01 3hqfA1 TRP 102 HD1 0.03 0.11 -0.25 -0.04 7.22 7.07 3hqfA1 TRP 102 HE1 0.07 -0.05 -0.05 -0.04 10.20 10.13 3hqfA1 TRP 102 HE3 0.04 0.02 -0.08 -0.04 7.59 7.52 3hqfA1 TRP 102 HZ2 0.14 -0.02 -0.07 -0.04 7.44 7.45 3hqfA1 TRP 102 HZ3 0.08 -0.02 -0.11 -0.04 7.13 7.03 3hqfA1 TRP 102 HH2 0.16 -0.01 -0.15 -0.04 7.19 7.16 3hqfA1 GLY 103 H 0.13 -0.02 -0.16 -0.55 8.43 7.83 3hqfA1 GLY 103 HA2 0.06 0.02 0.29 -0.51 4.01 3.88 3hqfA1 GLY 103 HA3 0.08 0.23 0.67 -0.51 4.01 4.49 3hqfA1 ARG 104 H 0.04 0.16 0.12 -0.55 8.46 8.22 3hqfA1 ARG 104 HA 0.04 0.13 0.37 -0.75 4.34 4.13 3hqfA1 ARG 104 HB2 0.02 -0.03 0.13 -0.04 1.90 1.97 3hqfA1 ARG 104 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 3hqfA1 ARG 104 HG2 0.01 0.08 0.11 -0.04 1.67 1.83 3hqfA1 ARG 104 HG3 0.02 0.00 0.07 -0.04 1.67 1.73 3hqfA1 ARG 104 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3hqfA1 ARG 104 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 3hqfA1 GLY 105 H 0.02 -0.00 -0.29 -0.55 8.43 7.61 3hqfA1 GLY 105 HA2 -0.02 0.17 0.53 -0.51 4.01 4.19 3hqfA1 GLY 105 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.71 3hqfA1 SER 106 H 0.02 0.27 -0.52 -0.55 8.46 7.68 3hqfA1 SER 106 HA -0.10 0.14 0.34 -0.75 4.49 4.11 3hqfA1 SER 106 HB2 0.09 0.31 -0.16 -0.04 3.95 4.14 3hqfA1 SER 106 HB3 0.03 0.01 -0.19 -0.04 3.93 3.74 3hqfA1 PRO 107 HA -0.29 0.16 0.58 -0.51 4.44 4.37 3hqfA1 PRO 107 HB2 -0.55 0.02 -0.06 -0.04 2.28 1.66 3hqfA1 PRO 107 HB3 -1.17 0.08 0.06 -0.04 2.02 0.95 3hqfA1 PRO 107 HG2 -0.43 -0.01 -0.10 -0.04 2.03 1.45 3hqfA1 PRO 107 HG3 -0.66 -0.02 -0.03 -0.04 2.03 1.28 3hqfA1 PRO 107 HD2 -0.27 0.07 0.11 -0.04 3.68 3.55 3hqfA1 PRO 107 HD3 -0.35 0.20 0.08 -0.04 3.65 3.54 3hqfA1 LEU 108 H -0.31 0.10 -0.42 -0.55 8.37 7.19 3hqfA1 LEU 108 HA -0.28 0.12 0.44 -0.75 4.35 3.87 3hqfA1 LEU 108 HB2 -0.71 -0.04 -0.08 -0.04 1.64 0.78 3hqfA1 LEU 108 HB3 -0.95 0.05 -0.11 -0.04 1.64 0.60 3hqfA1 LEU 108 HG -0.76 0.01 -0.10 -0.04 1.64 0.75 3hqfA1 LEU 108 HD13 -0.37 -0.00 -0.20 -0.04 0.93 0.31 3hqfA1 LEU 108 HD23 -1.64 -0.00 -0.14 -0.04 0.89 -0.93 3hqfA1 GLN 109 H -0.11 0.32 -0.67 -0.55 8.47 7.47 3hqfA1 GLN 109 HA 0.04 0.24 0.72 -0.75 4.36 4.61 3hqfA1 GLN 109 HB2 0.06 0.04 -0.10 -0.04 2.15 2.11 3hqfA1 GLN 109 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 3hqfA1 GLN 109 HG2 0.32 -0.07 -0.49 -0.04 2.40 2.12 3hqfA1 GLN 109 HG3 0.22 -0.09 -0.18 -0.04 2.39 2.29 3hqfA1 GLN 109 HE21 0.16 -0.12 -0.09 -0.04 6.97 6.88 3hqfA1 GLN 109 HE22 0.22 0.36 0.03 -0.04 7.69 8.25 3hqfA1 ASP 110 H -0.09 0.11 -0.30 -0.55 8.40 7.57 3hqfA1 ASP 110 HA -0.04 0.24 0.79 -0.75 4.63 4.87 3hqfA1 ASP 110 HB2 -0.10 0.15 0.03 -0.04 2.71 2.74 3hqfA1 ASP 110 HB3 -0.12 0.02 0.18 -0.04 2.70 2.74 3hqfA1 PRO 111 HA -0.01 -0.03 0.12 -0.51 4.44 4.01 3hqfA1 PRO 111 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 3hqfA1 PRO 111 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 3hqfA1 PRO 111 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3hqfA1 PRO 111 HG3 0.01 0.12 -0.13 -0.04 2.03 1.99 3hqfA1 PRO 111 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 3hqfA1 PRO 111 HD3 -0.01 0.44 0.33 -0.04 3.65 4.37 3hqfA1 GLU 112 H -0.03 0.09 -0.56 -0.55 8.60 7.55 3hqfA1 GLU 112 HA -0.02 0.13 0.48 -0.75 4.29 4.12 3hqfA1 GLU 112 HB2 -0.03 0.00 -0.02 -0.04 2.09 1.99 3hqfA1 GLU 112 HB3 -0.02 0.03 0.03 -0.04 1.99 1.98 3hqfA1 GLU 112 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 3hqfA1 GLU 112 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 3hqfA1 ASN 113 H -0.05 0.46 -0.19 -0.55 8.53 8.20 3hqfA1 ASN 113 HA -0.05 0.17 0.72 -0.75 4.76 4.85 3hqfA1 ASN 113 HB2 -0.10 0.20 0.08 -0.04 2.88 3.02 3hqfA1 ASN 113 HB3 -0.10 -0.12 0.14 -0.04 2.79 2.67 3hqfA1 ASN 113 HD21 -0.23 -0.08 0.06 -0.04 7.03 6.74 3hqfA1 ASN 113 HD22 -0.20 0.61 0.24 -0.04 7.74 8.35 3hqfA1 THR 114 H -0.03 0.29 -0.57 -0.55 8.28 7.43 3hqfA1 THR 114 HA -0.02 0.00 0.29 -0.75 4.39 3.91 3hqfA1 THR 114 HB -0.01 0.06 0.07 -0.04 4.32 4.40 3hqfA1 THR 114 HG23 -0.00 -0.04 -0.24 -0.04 1.22 0.89 3hqfA1 GLY 115 H -0.02 0.52 0.20 -0.55 8.43 8.59 3hqfA1 GLY 115 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 3hqfA1 GLY 115 HA3 -0.01 0.13 0.61 -0.51 4.01 4.22 3hqfA1 ALA 116 H -0.03 0.54 -0.40 -0.55 8.40 7.97 3hqfA1 ALA 116 HA -0.02 0.01 0.47 -0.75 4.34 4.05 3hqfA1 ALA 116 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 3hqfA1 LEU 117 H -0.01 0.11 0.20 -0.55 8.37 8.13 3hqfA1 LEU 117 HA -0.01 0.17 0.70 -0.75 4.35 4.46 3hqfA1 LEU 117 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 3hqfA1 LEU 117 HB3 0.01 -0.12 0.21 -0.04 1.64 1.70 3hqfA1 LEU 117 HG 0.07 -0.05 -0.12 -0.04 1.64 1.50 3hqfA1 LEU 117 HD13 0.02 0.05 -0.10 -0.04 0.93 0.85 3hqfA1 LEU 117 HD23 0.05 0.00 0.03 -0.04 0.89 0.92 3hqfA1 THR 118 H -0.04 0.88 0.45 -0.55 8.28 9.03 3hqfA1 THR 118 HA 0.02 0.22 1.26 -0.75 4.39 5.13 3hqfA1 THR 118 HB -0.10 -0.01 0.01 -0.04 4.32 4.18 3hqfA1 THR 118 HG23 -0.11 -0.01 -0.26 -0.04 1.22 0.81 3hqfA1 LEU 119 H 0.11 0.65 0.36 -0.55 8.37 8.93 3hqfA1 LEU 119 HA 0.08 0.33 1.08 -0.75 4.35 5.08 3hqfA1 LEU 119 HB2 0.24 -0.02 -0.10 -0.04 1.64 1.72 3hqfA1 LEU 119 HB3 0.38 -0.08 0.15 -0.04 1.64 2.05 3hqfA1 LEU 119 HG 0.14 0.05 -0.13 -0.04 1.64 1.66 3hqfA1 LEU 119 HD13 0.19 -0.00 -0.13 -0.04 0.93 0.95 3hqfA1 LEU 119 HD23 0.33 -0.01 -0.32 -0.04 0.89 0.84 3hqfA1 LEU 120 H 0.11 0.90 0.34 -0.55 8.37 9.18 3hqfA1 LEU 120 HA 0.03 0.15 0.93 -0.75 4.35 4.71 3hqfA1 LEU 120 HB2 0.26 0.04 0.15 -0.04 1.64 2.05 3hqfA1 LEU 120 HB3 -0.38 -0.00 -0.09 -0.04 1.64 1.12 3hqfA1 LEU 120 HG -0.11 -0.01 -0.12 -0.04 1.64 1.35 3hqfA1 LEU 120 HD13 -0.07 -0.03 -0.30 -0.04 0.93 0.50 3hqfA1 LEU 120 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.85 3hqfA1 ALA 121 H 0.12 0.94 0.28 -0.55 8.40 9.19 3hqfA1 ALA 121 HA 0.13 0.19 0.91 -0.75 4.34 4.81 3hqfA1 ALA 121 HB3 -0.25 -0.00 0.06 -0.04 1.41 1.18 3hqfA1 PHE 122 H 0.48 0.76 0.35 -0.55 8.34 9.38 3hqfA1 PHE 122 HA 0.28 0.11 0.89 -0.75 4.62 5.14 3hqfA1 PHE 122 HB2 0.26 0.03 0.19 -0.04 3.15 3.58 3hqfA1 PHE 122 HB3 0.09 0.03 0.02 -0.04 3.06 3.17 3hqfA1 PHE 122 HD2 0.32 0.09 -0.07 -0.04 7.28 7.59 3hqfA1 PHE 122 HE2 0.43 -0.01 -0.12 -0.04 7.38 7.64 3hqfA1 PHE 122 HZ 0.39 -0.02 -0.14 -0.04 7.32 7.51 3hqfA1 LYS 123 H 0.28 0.68 0.39 -0.55 8.42 9.21 3hqfA1 LYS 123 HA -0.32 0.13 0.72 -0.75 4.32 4.09 3hqfA1 LYS 123 HB2 0.13 -0.03 0.05 -0.04 1.87 1.98 3hqfA1 LYS 123 HB3 0.09 -0.06 0.23 -0.04 1.79 2.01 3hqfA1 LYS 123 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.31 3hqfA1 LYS 123 HG3 -0.08 0.03 -0.09 -0.04 1.46 1.28 3hqfA1 LYS 123 HD2 -0.63 0.19 0.14 -0.04 1.69 1.35 3hqfA1 LYS 123 HD3 -0.51 -0.08 -0.00 -0.04 1.68 1.04 3hqfA1 LYS 123 HE2 -0.13 0.09 0.06 -0.04 2.99 2.97 3hqfA1 LYS 123 HE3 -0.22 -0.01 0.13 -0.04 2.99 2.85 3hqfA1 LEU 124 H -0.13 0.62 0.40 -0.55 8.37 8.71 3hqfA1 LEU 124 HA -0.05 0.04 0.43 -0.75 4.35 4.01 3hqfA1 LEU 124 HB2 -0.05 0.05 0.07 -0.04 1.64 1.66 3hqfA1 LEU 124 HB3 -0.05 0.04 -0.07 -0.04 1.64 1.53 3hqfA1 LEU 124 HG 0.09 -0.02 -0.07 -0.04 1.64 1.60 3hqfA1 LEU 124 HD13 0.07 -0.02 -0.21 -0.04 0.93 0.73 3hqfA1 LEU 124 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.72 3hqfA1 ASP 125 H -0.08 0.24 0.11 -0.55 8.40 8.13 3hqfA1 ASP 125 HA -0.04 0.11 0.73 -0.75 4.63 4.68 3hqfA1 ASP 125 HB2 -0.05 0.22 -0.23 -0.04 2.71 2.62 3hqfA1 ASP 125 HB3 -0.05 0.14 0.01 -0.04 2.70 2.75 3hqfA1 GLU 126 H -0.04 0.23 0.15 -0.55 8.60 8.40 3hqfA1 GLU 126 HA -0.03 0.16 0.39 -0.75 4.29 4.05 3hqfA1 GLU 126 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 3hqfA1 GLU 126 HB3 -0.03 0.02 0.17 -0.04 1.99 2.11 3hqfA1 GLU 126 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 3hqfA1 GLU 126 HG3 -0.05 0.06 -0.10 -0.04 2.34 2.20 3hqfA1 GLN 127 H -0.03 -0.10 -0.62 -0.55 8.47 7.18 3hqfA1 GLN 127 HA -0.02 0.26 0.88 -0.75 4.36 4.73 3hqfA1 GLN 127 HB2 -0.01 -0.06 -0.02 -0.04 2.15 2.02 3hqfA1 GLN 127 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 3hqfA1 GLN 127 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 3hqfA1 GLN 127 HG3 -0.01 0.13 -0.16 -0.04 2.39 2.31 3hqfA1 GLN 127 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 3hqfA1 GLN 127 HE22 -0.02 0.09 -0.11 -0.04 7.69 7.62 3hqfA1 GLY 128 H -0.03 0.11 -0.13 -0.55 8.43 7.83 3hqfA1 GLY 128 HA2 -0.03 0.08 0.21 -0.51 4.01 3.75 3hqfA1 GLY 128 HA3 -0.02 0.18 0.47 -0.51 4.01 4.13 3hqfA1 GLY 129 H -0.02 -0.07 -0.07 -0.55 8.43 7.72 3hqfA1 GLY 129 HA2 -0.02 0.21 0.78 -0.51 4.01 4.47 3hqfA1 GLY 129 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.83 3hqfA1 ASP 130 H 0.01 0.06 0.17 -0.55 8.40 8.09 3hqfA1 ASP 130 HA -0.12 0.26 0.69 -0.75 4.63 4.71 3hqfA1 ASP 130 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 3hqfA1 ASP 130 HB3 0.19 0.15 0.09 -0.04 2.70 3.09 3hqfA1 CYS 131 H -0.45 0.82 0.43 -0.55 8.50 8.75 3hqfA1 CYS 131 HA -0.07 0.07 0.59 -0.75 4.58 4.42 3hqfA1 CYS 131 HB2 -0.30 0.01 0.16 -0.04 2.97 2.80 3hqfA1 CYS 131 HB3 -0.86 -0.02 0.11 -0.04 2.97 2.16 3hqfA1 LYS 132 H 0.08 0.20 0.27 -0.55 8.42 8.41 3hqfA1 LYS 132 HA 0.17 0.29 0.96 -0.75 4.32 4.99 3hqfA1 LYS 132 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 3hqfA1 LYS 132 HB3 0.09 -0.05 0.20 -0.04 1.79 1.99 3hqfA1 LYS 132 HG2 0.05 0.32 -0.18 -0.04 1.46 1.61 3hqfA1 LYS 132 HG3 0.04 -0.08 0.03 -0.04 1.46 1.41 3hqfA1 LYS 132 HD2 0.07 -0.07 0.04 -0.04 1.69 1.69 3hqfA1 LYS 132 HD3 0.11 0.11 0.01 -0.04 1.68 1.86 3hqfA1 LYS 132 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 3hqfA1 LYS 132 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99 3hqfA1 GLU 133 H 0.21 0.20 0.05 -0.55 8.60 8.51 3hqfA1 GLU 133 HA 0.21 0.27 0.87 -0.75 4.29 4.89 3hqfA1 GLU 133 HB2 0.13 0.10 -0.19 -0.04 2.09 2.09 3hqfA1 GLU 133 HB3 0.14 -0.07 -0.00 -0.04 1.99 2.02 3hqfA1 GLU 133 HG2 0.21 0.00 -0.28 -0.04 2.34 2.24 3hqfA1 GLU 133 HG3 0.17 0.06 0.04 -0.04 2.34 2.56 3hqfA1 VAL 134 H 0.23 0.73 0.39 -0.55 8.24 9.04 3hqfA1 VAL 134 HA 0.14 0.26 1.08 -0.75 4.13 4.86 3hqfA1 VAL 134 HB 0.10 -0.01 -0.16 -0.04 2.12 2.01 3hqfA1 VAL 134 HG13 0.31 -0.01 -0.05 -0.04 0.97 1.18 3hqfA1 VAL 134 HG23 -0.58 -0.01 -0.37 -0.04 0.95 -0.05 3hqfA1 ASN 135 H 0.18 0.84 0.36 -0.55 8.53 9.36 3hqfA1 ASN 135 HA 0.26 0.32 1.20 -0.75 4.76 5.79 3hqfA1 ASN 135 HB2 0.23 0.03 0.22 -0.04 2.88 3.31 3hqfA1 ASN 135 HB3 0.70 -0.02 -0.05 -0.04 2.79 3.37 3hqfA1 ASN 135 HD21 0.31 0.01 -0.05 -0.04 7.03 7.25 3hqfA1 ASN 135 HD22 0.36 -0.01 -0.04 -0.04 7.74 8.01 3hqfA1 ILE 136 H 0.05 0.67 0.45 -0.55 8.25 8.88 3hqfA1 ILE 136 HA 0.03 0.27 0.89 -0.75 4.18 4.62 3hqfA1 ILE 136 HB -0.18 -0.07 0.10 -0.04 1.89 1.70 3hqfA1 ILE 136 HG12 -0.27 0.02 -0.15 -0.04 1.49 1.05 3hqfA1 ILE 136 HG13 -0.05 -0.06 -0.32 -0.04 1.21 0.74 3hqfA1 ILE 136 HG23 -0.26 -0.03 -0.27 -0.04 0.93 0.33 3hqfA1 ILE 136 HD13 -0.13 0.00 -0.17 -0.04 0.88 0.54 3hqfA1 TRP 137 H 0.06 0.75 0.33 -0.55 7.97 8.57 3hqfA1 TRP 137 HA -0.39 -0.02 0.88 -0.75 4.62 4.32 3hqfA1 TRP 137 HB2 -1.39 0.04 -0.09 -0.04 3.23 1.74 3hqfA1 TRP 137 HB3 -0.23 0.01 0.15 -0.04 3.23 3.12 3hqfA1 TRP 137 HD1 -0.52 -0.04 -0.60 -0.04 7.22 6.03 3hqfA1 TRP 137 HE1 -0.73 -0.11 -0.07 -0.04 10.20 9.24 3hqfA1 TRP 137 HE3 -1.97 -0.00 -0.16 -0.04 7.59 5.42 3hqfA1 TRP 137 HZ2 -0.16 -0.07 -0.01 -0.04 7.44 7.16 3hqfA1 TRP 137 HZ3 -0.45 0.08 -0.16 -0.04 7.13 6.56 3hqfA1 TRP 137 HH2 -0.16 -0.05 -0.22 -0.04 7.19 6.71 3hqfA1 VAL 138 H -0.39 0.13 0.04 -0.55 8.24 7.47 3hqfA1 VAL 138 HA -0.06 0.16 0.88 -0.75 4.13 4.36 3hqfA1 VAL 138 HB -0.19 -0.05 0.06 -0.04 2.12 1.90 3hqfA1 VAL 138 HG13 -0.11 0.05 -0.20 -0.04 0.97 0.67 3hqfA1 VAL 138 HG23 -0.25 -0.01 -0.22 -0.04 0.95 0.43 3hqfA1 CYS 139 H 0.00 0.71 0.22 -0.55 8.50 8.89 3hqfA1 CYS 139 HA 0.01 -0.05 0.39 -0.75 4.58 4.17 3hqfA1 CYS 139 HB2 -0.03 0.00 0.20 -0.04 2.97 3.10 3hqfA1 CYS 139 HB3 -0.07 -0.12 0.08 -0.04 2.97 2.82 3hqfA1 ALA 140 H -0.02 0.03 0.27 -0.55 8.40 8.13 3hqfA1 ALA 140 HA -0.03 0.23 0.70 -0.75 4.34 4.48 3hqfA1 ALA 140 HB3 -0.12 0.02 0.13 -0.04 1.41 1.41 3hqfA1 SER 141 H -0.01 0.04 0.12 -0.55 8.46 8.07 3hqfA1 SER 141 HA -0.01 0.29 0.81 -0.75 4.49 4.83 3hqfA1 SER 141 HB2 -0.01 -0.07 0.15 -0.04 3.95 3.99 3hqfA1 SER 141 HB3 0.00 0.24 -0.11 -0.04 3.93 4.02 3hqfA1 THR 142 H -0.00 0.27 0.17 -0.55 8.28 8.17 3hqfA1 THR 142 HA 0.01 0.10 0.50 -0.75 4.39 4.24 3hqfA1 THR 142 HB -0.00 0.01 0.14 -0.04 4.32 4.42 3hqfA1 THR 142 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 3hqfA1 ASP 143 H -0.00 0.12 -0.18 -0.55 8.40 7.79 3hqfA1 ASP 143 HA 0.01 0.11 0.42 -0.75 4.63 4.41 3hqfA1 ASP 143 HB2 -0.02 0.03 0.03 -0.04 2.71 2.70 3hqfA1 ASP 143 HB3 -0.03 0.00 -0.28 -0.04 2.70 2.35 3hqfA1 GLU 144 H 0.02 0.14 -0.17 -0.55 8.60 8.05 3hqfA1 GLU 144 HA 0.25 0.06 0.52 -0.75 4.29 4.37 3hqfA1 GLU 144 HB2 -0.06 -0.01 0.19 -0.04 2.09 2.17 3hqfA1 GLU 144 HB3 -0.50 0.04 0.05 -0.04 1.99 1.54 3hqfA1 GLU 144 HG2 0.25 -0.04 0.13 -0.04 2.34 2.63 3hqfA1 GLU 144 HG3 0.09 0.09 0.12 -0.04 2.34 2.59 3hqfA1 GLU 145 H 0.02 0.38 -0.12 -0.55 8.60 8.34 3hqfA1 GLU 145 HA 0.08 0.03 0.44 -0.75 4.29 4.08 3hqfA1 GLU 145 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 3hqfA1 GLU 145 HB3 0.03 0.00 0.07 -0.04 1.99 2.06 3hqfA1 GLU 145 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 3hqfA1 GLU 145 HG3 0.00 0.20 0.04 -0.04 2.34 2.54 3hqfA1 ASP 146 H 0.05 0.46 -0.31 -0.55 8.40 8.06 3hqfA1 ASP 146 HA 0.04 0.01 0.35 -0.75 4.63 4.28 3hqfA1 ASP 146 HB2 0.03 0.10 0.14 -0.04 2.71 2.94 3hqfA1 ASP 146 HB3 0.02 -0.02 0.05 -0.04 2.70 2.70 3hqfA1 VAL 147 H 0.13 0.35 -0.36 -0.55 8.24 7.81 3hqfA1 VAL 147 HA 0.03 0.05 0.28 -0.75 4.13 3.74 3hqfA1 VAL 147 HB 0.20 0.13 0.14 -0.04 2.12 2.55 3hqfA1 VAL 147 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 3hqfA1 VAL 147 HG23 0.08 0.02 0.05 -0.04 0.95 1.07 3hqfA1 ILE 148 H 0.17 0.27 -0.14 -0.55 8.25 8.01 3hqfA1 ILE 148 HA 0.01 0.12 0.54 -0.75 4.18 4.09 3hqfA1 ILE 148 HB 0.20 0.02 0.10 -0.04 1.89 2.18 3hqfA1 ILE 148 HG12 0.02 0.05 -0.05 -0.04 1.49 1.48 3hqfA1 ILE 148 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.05 3hqfA1 ILE 148 HG23 0.07 0.01 -0.28 -0.04 0.93 0.70 3hqfA1 ILE 148 HD13 0.24 -0.01 -0.12 -0.04 0.88 0.96 3hqfA1 GLU 149 H 0.07 0.54 -0.05 -0.55 8.60 8.61 3hqfA1 GLU 149 HA 0.03 0.32 0.15 -0.75 4.29 4.04 3hqfA1 GLU 149 HB2 0.03 -0.00 0.01 -0.04 2.09 2.09 3hqfA1 GLU 149 HB3 0.02 -0.08 -0.17 -0.04 1.99 1.73 3hqfA1 GLU 149 HG2 0.03 0.10 0.00 -0.04 2.34 2.44 3hqfA1 GLU 149 HG3 0.05 0.11 0.06 -0.04 2.34 2.51 3hqfA1 THR 150 H 0.03 0.70 -0.18 -0.55 8.28 8.28 3hqfA1 THR 150 HA 0.01 -0.03 0.46 -0.75 4.39 4.08 3hqfA1 THR 150 HB 0.01 0.10 0.11 -0.04 4.32 4.49 3hqfA1 THR 150 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.01 3hqfA1 ALA 151 H 0.01 0.27 -0.42 -0.55 8.40 7.71 3hqfA1 ALA 151 HA -0.00 0.07 0.41 -0.75 4.34 4.06 3hqfA1 ALA 151 HB3 -0.02 -0.03 0.02 -0.04 1.41 1.34 3hqfA1 ILE 152 H 0.01 0.56 0.01 -0.55 8.25 8.27 3hqfA1 ILE 152 HA 0.00 0.21 0.96 -0.75 4.18 4.60 3hqfA1 ILE 152 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 3hqfA1 ILE 152 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 3hqfA1 ILE 152 HG13 0.02 0.23 -0.18 -0.04 1.21 1.24 3hqfA1 ILE 152 HG23 -0.01 -0.06 -0.05 -0.04 0.93 0.77 3hqfA1 ILE 152 HD13 0.03 -0.06 -0.15 -0.04 0.88 0.65 3hqfA1 GLY 153 H 0.01 0.35 -0.18 -0.55 8.43 8.06 3hqfA1 GLY 153 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 3hqfA1 GLY 153 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 3hqfA1 GLU 154 H 0.01 0.06 0.11 -0.55 8.60 8.23 3hqfA1 GLU 154 HA 0.02 -0.03 0.47 -0.75 4.29 3.99 3hqfA1 GLU 154 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3hqfA1 GLU 154 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 3hqfA1 GLU 154 HG2 0.01 0.08 -0.08 -0.04 2.34 2.31 3hqfA1 GLU 154 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3hqfA1 VAL 155 H 0.02 0.09 0.13 -0.55 8.24 7.94 3hqfA1 VAL 155 HA 0.02 0.23 0.90 -0.75 4.13 4.53 3hqfA1 VAL 155 HB 0.02 -0.08 0.03 -0.04 2.12 2.05 3hqfA1 VAL 155 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 3hqfA1 VAL 155 HG23 0.03 0.04 -0.18 -0.04 0.95 0.80 3hqfA1 ILE 156 H 0.02 0.32 0.12 -0.55 8.25 8.15 3hqfA1 ILE 156 HA 0.01 0.15 0.64 -0.75 4.18 4.23 3hqfA1 ILE 156 HB 0.02 0.02 0.09 -0.04 1.89 1.97 3hqfA1 ILE 156 HG12 0.01 0.01 -0.23 -0.04 1.49 1.24 3hqfA1 ILE 156 HG13 0.02 0.03 -0.45 -0.04 1.21 0.77 3hqfA1 ILE 156 HG23 0.01 0.04 -0.07 -0.04 0.93 0.86 3hqfA1 ILE 156 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 3hqfA1 PRO 157 HA 0.01 -0.02 0.42 -0.51 4.44 4.34 3hqfA1 PRO 157 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 3hqfA1 PRO 157 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3hqfA1 PRO 157 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 3hqfA1 PRO 157 HG3 0.00 0.06 0.10 -0.04 2.03 2.16 3hqfA1 PRO 157 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 3hqfA1 PRO 157 HD3 0.01 0.23 0.26 -0.04 3.65 4.10 3hqfA1 GLY 158 H 0.02 0.09 0.14 -0.55 8.43 8.14 3hqfA1 GLY 158 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 3hqfA1 GLY 158 HA3 0.01 0.13 0.56 -0.51 4.01 4.20 3hqfA1 ALA 159 H 0.04 0.56 -0.37 -0.55 8.40 8.08 3hqfA1 ALA 159 HA 0.05 0.10 0.76 -0.75 4.34 4.50 3hqfA1 ALA 159 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3hqfA1 LEU 160 H 0.11 0.14 0.16 -0.55 8.37 8.23 3hqfA1 LEU 160 HA 0.14 0.13 0.30 -0.75 4.35 4.18 3hqfA1 LEU 160 HB2 0.20 -0.02 0.13 -0.04 1.64 1.90 3hqfA1 LEU 160 HB3 0.36 0.02 0.00 -0.04 1.64 1.98 3hqfA1 LEU 160 HG 0.46 0.04 -0.05 -0.04 1.64 2.05 3hqfA1 LEU 160 HD13 0.14 0.03 -0.24 -0.04 0.93 0.81 3hqfA1 LEU 160 HD23 0.35 -0.01 -0.04 -0.04 0.89 1.14 3hqfA1 ILE 161 H 0.15 0.49 0.38 -0.55 8.25 8.72 3hqfA1 ILE 161 HA 0.10 0.17 0.99 -0.75 4.18 4.69 3hqfA1 ILE 161 HB 0.07 -0.01 0.21 -0.04 1.89 2.11 3hqfA1 ILE 161 HG12 0.05 0.03 -0.00 -0.04 1.49 1.52 3hqfA1 ILE 161 HG13 0.06 0.06 -0.22 -0.04 1.21 1.07 3hqfA1 ILE 161 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 3hqfA1 ILE 161 HD13 0.03 0.00 -0.07 -0.04 0.88 0.81 3hqfA1 SER 162 H 0.08 0.33 0.23 -0.55 8.46 8.55 3hqfA1 SER 162 HA 0.05 0.42 0.81 -0.75 4.49 5.01 3hqfA1 SER 162 HB2 0.27 -0.01 0.06 -0.04 3.95 4.24 3hqfA1 SER 162 HB3 0.28 -0.02 -0.03 -0.04 3.93 4.12 3hqfA1 GLY 163 H -0.85 0.47 0.32 -0.55 8.43 7.82 3hqfA1 GLY 163 HA2 -0.40 0.04 0.42 -0.51 4.01 3.56 3hqfA1 GLY 163 HA3 -0.22 0.15 0.53 -0.51 4.01 3.95 3hqfA1 PRO 164 HA 0.00 0.16 0.74 -0.51 4.44 4.83 3hqfA1 PRO 164 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 3hqfA1 PRO 164 HB3 0.14 0.09 0.15 -0.04 2.02 2.36 3hqfA1 PRO 164 HG2 0.01 -0.00 0.14 -0.04 2.03 2.13 3hqfA1 PRO 164 HG3 0.09 0.10 0.10 -0.04 2.03 2.28 3hqfA1 PRO 164 HD2 -0.02 0.14 0.29 -0.04 3.68 4.05 3hqfA1 PRO 164 HD3 0.23 0.15 0.17 -0.04 3.65 4.17 3hqfA1 ALA 165 H 0.03 0.92 0.43 -0.55 8.40 9.24 3hqfA1 ALA 165 HA -0.06 -0.04 0.31 -0.75 4.34 3.80 3hqfA1 ALA 165 HB3 0.02 0.00 -0.01 -0.04 1.41 1.37 3hqfA1 GLY 166 H -0.00 0.10 -0.13 -0.55 8.43 7.85 3hqfA1 GLY 166 HA2 -0.03 0.23 0.31 -0.51 4.01 4.01 3hqfA1 GLY 166 HA3 -0.01 -0.00 0.28 -0.51 4.01 3.77 3hqfA1 GLN 167 H -0.03 0.35 -0.56 -0.55 8.47 7.68 3hqfA1 GLN 167 HA -0.02 0.16 0.77 -0.75 4.36 4.52 3hqfA1 GLN 167 HB2 -0.01 -0.06 0.02 -0.04 2.15 2.07 3hqfA1 GLN 167 HB3 -0.03 0.06 0.15 -0.04 2.02 2.16 3hqfA1 GLN 167 HG2 -0.02 0.04 -0.23 -0.04 2.40 2.15 3hqfA1 GLN 167 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.35 3hqfA1 GLN 167 HE21 0.01 -0.02 0.02 -0.04 6.97 6.95 3hqfA1 GLN 167 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3hqfA1 ILE 168 H -0.06 0.39 0.02 -0.55 8.25 8.04 3hqfA1 ILE 168 HA -0.03 0.08 0.39 -0.75 4.18 3.86 3hqfA1 ILE 168 HB -0.07 -0.00 -0.05 -0.04 1.89 1.73 3hqfA1 ILE 168 HG12 -0.13 -0.02 -0.26 -0.04 1.49 1.04 3hqfA1 ILE 168 HG13 -0.08 -0.03 -0.24 -0.04 1.21 0.82 3hqfA1 ILE 168 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 3hqfA1 ILE 168 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.70 3hqfA1 LEU 169 H -0.06 0.61 -0.22 -0.55 8.37 8.15 3hqfA1 LEU 169 HA -0.06 0.12 0.53 -0.75 4.35 4.18 3hqfA1 LEU 169 HB2 -0.10 0.16 0.02 -0.04 1.64 1.69 3hqfA1 LEU 169 HB3 -0.13 -0.05 0.07 -0.04 1.64 1.49 3hqfA1 LEU 169 HG -0.08 -0.08 -0.18 -0.04 1.64 1.26 3hqfA1 LEU 169 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3hqfA1 LEU 169 HD23 -0.08 0.02 -0.21 -0.04 0.89 0.58 3hqfA1 GLY 170 H -0.04 0.43 -0.59 -0.55 8.43 7.68 3hqfA1 GLY 170 HA2 -0.04 0.08 0.38 -0.51 4.01 3.92 3hqfA1 GLY 170 HA3 -0.03 0.12 0.31 -0.51 4.01 3.90 3hqfA1 GLY 171 H -0.03 0.16 -0.43 -0.55 8.43 7.59 3hqfA1 GLY 171 HA2 -0.02 0.08 0.45 -0.51 4.01 4.02 3hqfA1 GLY 171 HA3 -0.02 0.12 0.26 -0.51 4.01 3.87 3hqfA1 LEU 172 H -0.05 0.42 -0.54 -0.55 8.37 7.66 3hqfA1 LEU 172 HA 0.00 0.08 0.43 -0.75 4.35 4.11 3hqfA1 LEU 172 HB2 -0.09 0.13 0.00 -0.04 1.64 1.65 3hqfA1 LEU 172 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.48 3hqfA1 LEU 172 HG -0.09 0.02 -0.07 -0.04 1.64 1.46 3hqfA1 LEU 172 HD13 -0.24 -0.00 -0.11 -0.04 0.93 0.53 3hqfA1 LEU 172 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73