============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 22 1.000 7.047 -15.409 11.089 -99.200 -91.000 HIS 24 0.900 13.626 -24.285 7.761 -99.200 -91.000 HIS 27 0.900 19.424 -16.143 9.802 -99.200 -91.000 PHE 35 1.000 15.274 -7.042 6.877 -99.200 -91.000 PHE 38 1.000 12.113 -11.325 11.013 -99.200 -91.000 TYR 50 0.840 2.994 -15.294 17.889 -99.200 -91.000 PHE 51 1.000 1.981 -5.726 17.451 -99.200 -91.000 HIS 55 0.900 13.186 -2.480 13.538 -99.200 -91.000 TRP 56 1.040 11.682 -2.588 5.914 -99.200 -91.000 TRP6 56 1.020 12.583 -3.985 4.190 -99.200 -91.000 PHE 62 1.000 6.965 -2.526 3.646 -99.200 -91.000 TRP 65 1.040 11.411 -7.743 0.994 -99.200 -91.000 TRP6 65 1.020 9.786 -7.996 2.700 -99.200 -91.000 HIS 74 0.900 4.948 -15.351 -0.534 -99.200 -91.000 HIS 77 0.900 9.458 -21.774 -1.441 -99.200 -91.000 PHE 91 1.000 3.553 2.291 14.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hx9B1 PRO 2 HA 0.10 0.12 0.22 -0.51 4.44 4.37 3hx9B1 PRO 2 HB2 0.08 -0.05 -0.02 -0.04 2.28 2.25 3hx9B1 PRO 2 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 3hx9B1 PRO 2 HG2 0.03 -0.04 -0.02 -0.04 2.03 1.96 3hx9B1 PRO 2 HG3 0.03 -0.02 0.03 -0.04 2.03 2.03 3hx9B1 PRO 2 HD2 0.04 0.01 0.04 -0.04 3.68 3.72 3hx9B1 PRO 2 HD3 0.03 -0.02 0.06 -0.04 3.65 3.69 3hx9B1 VAL 3 H 0.17 0.60 0.24 -0.55 8.24 8.70 3hx9B1 VAL 3 HA 0.11 0.12 1.00 -0.75 4.13 4.60 3hx9B1 VAL 3 HB 0.07 0.19 0.11 -0.04 2.12 2.45 3hx9B1 VAL 3 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.80 3hx9B1 VAL 3 HG23 0.19 -0.04 -0.40 -0.04 0.95 0.67 3hx9B1 VAL 4 H 0.12 0.56 0.22 -0.55 8.24 8.59 3hx9B1 VAL 4 HA 0.00 0.32 0.97 -0.75 4.13 4.67 3hx9B1 VAL 4 HB 0.09 -0.08 -0.01 -0.04 2.12 2.09 3hx9B1 VAL 4 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.65 3hx9B1 VAL 4 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.64 3hx9B1 LYS 5 H 0.05 0.68 0.28 -0.55 8.42 8.88 3hx9B1 LYS 5 HA -0.12 0.22 0.97 -0.75 4.32 4.64 3hx9B1 LYS 5 HB2 -0.18 -0.02 0.10 -0.04 1.87 1.73 3hx9B1 LYS 5 HB3 -0.63 0.02 -0.01 -0.04 1.79 1.12 3hx9B1 LYS 5 HG2 -0.17 -0.07 -0.41 -0.04 1.46 0.77 3hx9B1 LYS 5 HG3 -1.47 -0.03 -0.11 -0.04 1.46 -0.19 3hx9B1 LYS 5 HD2 -0.74 0.02 -0.05 -0.04 1.69 0.87 3hx9B1 LYS 5 HD3 -0.27 0.09 -0.00 -0.04 1.68 1.47 3hx9B1 LYS 5 HE2 -0.15 -0.04 -0.14 -0.04 2.99 2.63 3hx9B1 LYS 5 HE3 -0.37 -0.02 -0.05 -0.04 2.99 2.51 3hx9B1 ILE 6 H -0.02 0.81 0.36 -0.55 8.25 8.85 3hx9B1 ILE 6 HA 0.01 0.33 0.97 -0.75 4.18 4.73 3hx9B1 ILE 6 HB -0.10 -0.05 0.18 -0.04 1.89 1.88 3hx9B1 ILE 6 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.24 3hx9B1 ILE 6 HG13 0.11 0.02 -0.19 -0.04 1.21 1.11 3hx9B1 ILE 6 HG23 -0.51 -0.02 -0.32 -0.04 0.93 0.04 3hx9B1 ILE 6 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 3hx9B1 ASN 7 H 0.08 0.56 0.35 -0.55 8.53 8.98 3hx9B1 ASN 7 HA 0.03 0.16 0.88 -0.75 4.76 5.07 3hx9B1 ASN 7 HB2 0.15 0.03 0.07 -0.04 2.88 3.10 3hx9B1 ASN 7 HB3 0.15 -0.04 0.13 -0.04 2.79 2.99 3hx9B1 ASN 7 HD21 0.11 0.00 -0.14 -0.04 7.03 6.96 3hx9B1 ASN 7 HD22 0.16 -0.00 -0.10 -0.04 7.74 7.75 3hx9B1 ALA 8 H -0.03 0.75 0.26 -0.55 8.40 8.84 3hx9B1 ALA 8 HA 0.10 0.26 0.78 -0.75 4.34 4.72 3hx9B1 ALA 8 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.31 3hx9B1 ILE 9 H 0.20 0.66 0.29 -0.55 8.25 8.86 3hx9B1 ILE 9 HA 0.10 0.17 0.82 -0.75 4.18 4.52 3hx9B1 ILE 9 HB 0.11 0.02 0.01 -0.04 1.89 1.99 3hx9B1 ILE 9 HG12 0.15 0.11 0.02 -0.04 1.49 1.73 3hx9B1 ILE 9 HG13 0.16 -0.12 0.10 -0.04 1.21 1.31 3hx9B1 ILE 9 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 3hx9B1 ILE 9 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.78 3hx9B1 GLU 10 H 0.09 0.67 0.28 -0.55 8.60 9.09 3hx9B1 GLU 10 HA 0.11 0.07 0.62 -0.75 4.29 4.33 3hx9B1 GLU 10 HB2 0.07 0.07 0.03 -0.04 2.09 2.21 3hx9B1 GLU 10 HB3 0.06 -0.15 0.04 -0.04 1.99 1.90 3hx9B1 GLU 10 HG2 0.06 0.02 -0.09 -0.04 2.34 2.28 3hx9B1 GLU 10 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.26 3hx9B1 VAL 11 H 0.13 0.29 0.18 -0.55 8.24 8.29 3hx9B1 VAL 11 HA 0.05 0.19 0.84 -0.75 4.13 4.45 3hx9B1 VAL 11 HB 0.21 0.02 0.08 -0.04 2.12 2.39 3hx9B1 VAL 11 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.68 3hx9B1 VAL 11 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 3hx9B1 PRO 12 HA 0.05 0.03 0.31 -0.51 4.44 4.31 3hx9B1 PRO 12 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 3hx9B1 PRO 12 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 3hx9B1 PRO 12 HG2 0.03 0.10 0.09 -0.04 2.03 2.20 3hx9B1 PRO 12 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3hx9B1 PRO 12 HD2 0.03 0.05 0.09 -0.04 3.68 3.82 3hx9B1 PRO 12 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 3hx9B1 ALA 13 H 0.04 0.12 0.20 -0.55 8.40 8.20 3hx9B1 ALA 13 HA 0.06 0.03 0.59 -0.75 4.34 4.25 3hx9B1 ALA 13 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 3hx9B1 GLY 14 H 0.05 0.11 0.21 -0.55 8.43 8.25 3hx9B1 GLY 14 HA2 0.03 0.02 0.41 -0.51 4.01 3.96 3hx9B1 GLY 14 HA3 0.03 0.24 0.76 -0.51 4.01 4.52 3hx9B1 ALA 15 H 0.04 0.68 -0.28 -0.55 8.40 8.29 3hx9B1 ALA 15 HA 0.02 0.12 0.54 -0.75 4.34 4.27 3hx9B1 ALA 15 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 3hx9B1 GLY 16 H 0.07 0.05 -0.19 -0.55 8.43 7.81 3hx9B1 GLY 16 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 3hx9B1 GLY 16 HA3 0.18 0.09 0.26 -0.51 4.01 4.04 3hx9B1 PRO 17 HA 0.06 0.06 0.42 -0.51 4.44 4.47 3hx9B1 PRO 17 HB2 0.03 0.06 0.04 -0.04 2.28 2.37 3hx9B1 PRO 17 HB3 0.03 0.05 0.05 -0.04 2.02 2.12 3hx9B1 PRO 17 HG2 0.04 0.09 0.04 -0.04 2.03 2.16 3hx9B1 PRO 17 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 3hx9B1 PRO 17 HD2 0.04 0.34 -0.19 -0.04 3.68 3.83 3hx9B1 PRO 17 HD3 0.07 0.01 0.03 -0.04 3.65 3.72 3hx9B1 GLU 18 H 0.02 0.24 -0.24 -0.55 8.60 8.07 3hx9B1 GLU 18 HA 0.03 0.06 0.47 -0.75 4.29 4.09 3hx9B1 GLU 18 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 3hx9B1 GLU 18 HB3 0.02 0.12 0.13 -0.04 1.99 2.22 3hx9B1 GLU 18 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3hx9B1 GLU 18 HG3 0.02 -0.02 -0.23 -0.04 2.34 2.07 3hx9B1 LEU 19 H -0.01 0.60 -0.02 -0.55 8.37 8.40 3hx9B1 LEU 19 HA 0.07 0.00 0.46 -0.75 4.35 4.13 3hx9B1 LEU 19 HB2 -0.08 0.01 0.05 -0.04 1.64 1.58 3hx9B1 LEU 19 HB3 -0.27 0.08 0.09 -0.04 1.64 1.50 3hx9B1 LEU 19 HG 0.25 -0.04 0.03 -0.04 1.64 1.84 3hx9B1 LEU 19 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 3hx9B1 LEU 19 HD23 -0.62 0.00 -0.19 -0.04 0.89 0.04 3hx9B1 GLU 20 H -0.00 0.65 -0.15 -0.55 8.60 8.56 3hx9B1 GLU 20 HA 0.08 -0.01 0.39 -0.75 4.29 4.00 3hx9B1 GLU 20 HB2 0.07 0.11 0.11 -0.04 2.09 2.33 3hx9B1 GLU 20 HB3 0.08 -0.04 0.00 -0.04 1.99 2.00 3hx9B1 GLU 20 HG2 0.13 -0.05 -0.04 -0.04 2.34 2.34 3hx9B1 GLU 20 HG3 0.04 0.18 0.03 -0.04 2.34 2.55 3hx9B1 LYS 21 H 0.06 0.52 -0.11 -0.55 8.42 8.33 3hx9B1 LYS 21 HA 0.08 0.00 0.52 -0.75 4.32 4.17 3hx9B1 LYS 21 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 3hx9B1 LYS 21 HB3 0.04 0.11 0.24 -0.04 1.79 2.14 3hx9B1 LYS 21 HG2 0.02 0.03 -0.35 -0.04 1.46 1.12 3hx9B1 LYS 21 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 3hx9B1 LYS 21 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 3hx9B1 LYS 21 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 3hx9B1 LYS 21 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3hx9B1 LYS 21 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3hx9B1 ARG 22 H 0.09 0.56 -0.10 -0.55 8.46 8.45 3hx9B1 ARG 22 HA 0.06 0.02 0.45 -0.75 4.34 4.12 3hx9B1 ARG 22 HB2 0.10 0.13 0.18 -0.04 1.90 2.27 3hx9B1 ARG 22 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 3hx9B1 ARG 22 HG2 0.01 -0.04 0.04 -0.04 1.67 1.65 3hx9B1 ARG 22 HG3 0.04 0.24 0.11 -0.04 1.67 2.02 3hx9B1 ARG 22 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.14 3hx9B1 ARG 22 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 3hx9B1 PHE 23 H 0.35 0.52 -0.10 -0.55 8.34 8.56 3hx9B1 PHE 23 HA 0.10 0.04 0.38 -0.75 4.62 4.38 3hx9B1 PHE 23 HB2 0.08 0.08 0.11 -0.04 3.15 3.38 3hx9B1 PHE 23 HB3 0.17 -0.03 -0.12 -0.04 3.06 3.04 3hx9B1 PHE 23 HD2 0.20 0.14 -0.03 -0.04 7.28 7.55 3hx9B1 PHE 23 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.28 3hx9B1 PHE 23 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.27 3hx9B1 ALA 24 H 0.20 0.62 -0.11 -0.55 8.40 8.57 3hx9B1 ALA 24 HA 0.10 -0.02 0.47 -0.75 4.34 4.14 3hx9B1 ALA 24 HB3 0.10 0.02 0.13 -0.04 1.41 1.61 3hx9B1 HIS 25 H 0.18 0.58 -0.14 -0.55 8.41 8.49 3hx9B1 HIS 25 HA 0.05 -0.01 0.40 -0.75 4.63 4.31 3hx9B1 HIS 25 HB2 0.02 -0.01 0.13 -0.04 3.26 3.36 3hx9B1 HIS 25 HB3 0.00 0.12 0.15 -0.04 3.20 3.43 3hx9B1 HIS 25 HD2 -0.04 0.02 -0.05 -0.04 6.97 6.86 3hx9B1 HIS 25 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 3hx9B1 ARG 26 H 0.05 0.35 -0.47 -0.55 8.46 7.83 3hx9B1 ARG 26 HA -0.13 0.12 0.53 -0.75 4.34 4.11 3hx9B1 ARG 26 HB2 -0.12 0.11 0.09 -0.04 1.90 1.94 3hx9B1 ARG 26 HB3 -0.12 -0.09 0.15 -0.04 1.80 1.71 3hx9B1 ARG 26 HG2 -0.13 0.01 -0.09 -0.04 1.67 1.42 3hx9B1 ARG 26 HG3 0.01 0.02 -0.08 -0.04 1.67 1.58 3hx9B1 ARG 26 HD2 -0.16 -0.02 -0.04 -0.04 3.22 2.95 3hx9B1 ARG 26 HD3 -0.17 -0.00 -0.02 -0.04 3.22 2.98 3hx9B1 ALA 27 H 0.03 0.43 -0.43 -0.55 8.40 7.87 3hx9B1 ALA 27 HA 0.26 0.03 0.25 -0.75 4.34 4.12 3hx9B1 ALA 27 HB3 -0.14 -0.01 0.13 -0.04 1.41 1.35 3hx9B1 HIS 28 H 0.07 0.18 -0.36 -0.55 8.41 7.76 3hx9B1 HIS 28 HA 0.13 0.14 0.86 -0.75 4.63 5.01 3hx9B1 HIS 28 HB2 0.02 0.07 0.04 -0.04 3.26 3.35 3hx9B1 HIS 28 HB3 0.04 -0.03 0.16 -0.04 3.20 3.33 3hx9B1 HIS 28 HD2 0.05 -0.03 -0.00 -0.04 6.97 6.94 3hx9B1 HIS 28 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 3hx9B1 ALA 29 H 0.05 0.61 -0.29 -0.55 8.40 8.23 3hx9B1 ALA 29 HA 0.03 0.06 0.34 -0.75 4.34 4.02 3hx9B1 ALA 29 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3hx9B1 VAL 30 H -0.01 0.08 -0.39 -0.55 8.24 7.38 3hx9B1 VAL 30 HA -0.07 0.23 0.68 -0.75 4.13 4.21 3hx9B1 VAL 30 HB -0.89 -0.02 -0.08 -0.04 2.12 1.08 3hx9B1 VAL 30 HG13 -1.65 -0.02 0.00 -0.04 0.97 -0.74 3hx9B1 VAL 30 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.62 3hx9B1 GLU 31 H 0.08 0.29 -0.28 -0.55 8.60 8.14 3hx9B1 GLU 31 HA 0.22 -0.08 0.35 -0.75 4.29 4.03 3hx9B1 GLU 31 HB2 0.16 0.22 0.19 -0.04 2.09 2.61 3hx9B1 GLU 31 HB3 0.09 0.03 -0.01 -0.04 1.99 2.06 3hx9B1 GLU 31 HG2 0.12 -0.06 0.06 -0.04 2.34 2.42 3hx9B1 GLU 31 HG3 0.22 -0.02 0.06 -0.04 2.34 2.56 3hx9B1 ASN 32 H 0.14 0.09 0.18 -0.55 8.53 8.39 3hx9B1 ASN 32 HA 0.07 -0.01 0.34 -0.75 4.76 4.41 3hx9B1 ASN 32 HB2 0.06 0.31 -0.02 -0.04 2.88 3.19 3hx9B1 ASN 32 HB3 0.05 -0.05 0.16 -0.04 2.79 2.91 3hx9B1 ASN 32 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 3hx9B1 ASN 32 HD22 0.04 0.08 -0.14 -0.04 7.74 7.68 3hx9B1 SER 33 H 0.03 0.40 -0.26 -0.55 8.46 8.08 3hx9B1 SER 33 HA 0.12 0.10 0.60 -0.75 4.49 4.56 3hx9B1 SER 33 HB2 -0.19 -0.11 0.05 -0.04 3.95 3.66 3hx9B1 SER 33 HB3 0.19 -0.02 0.01 -0.04 3.93 4.06 3hx9B1 PRO 34 HA 0.13 0.04 0.28 -0.51 4.44 4.38 3hx9B1 PRO 34 HB2 0.15 -0.03 0.08 -0.04 2.28 2.45 3hx9B1 PRO 34 HB3 0.11 0.01 0.09 -0.04 2.02 2.19 3hx9B1 PRO 34 HG2 0.11 0.02 0.10 -0.04 2.03 2.22 3hx9B1 PRO 34 HG3 0.10 0.09 0.11 -0.04 2.03 2.29 3hx9B1 PRO 34 HD2 0.21 0.07 0.19 -0.04 3.68 4.11 3hx9B1 PRO 34 HD3 0.15 0.19 0.28 -0.04 3.65 4.23 3hx9B1 GLY 35 H 0.13 0.19 0.19 -0.55 8.43 8.39 3hx9B1 GLY 35 HA2 0.16 0.00 0.37 -0.51 4.01 4.03 3hx9B1 GLY 35 HA3 0.32 0.01 0.58 -0.51 4.01 4.41 3hx9B1 PHE 36 H 0.15 0.50 -0.22 -0.55 8.34 8.22 3hx9B1 PHE 36 HA -1.11 0.08 0.54 -0.75 4.62 3.37 3hx9B1 PHE 36 HB2 -0.67 0.02 -0.05 -0.04 3.15 2.41 3hx9B1 PHE 36 HB3 -0.32 0.06 0.15 -0.04 3.06 2.91 3hx9B1 PHE 36 HD2 -1.55 -0.01 -0.03 -0.04 7.28 5.65 3hx9B1 PHE 36 HE2 -0.34 -0.00 -0.10 -0.04 7.38 6.90 3hx9B1 PHE 36 HZ 0.04 0.02 -0.24 -0.04 7.32 7.10 3hx9B1 LEU 37 H -0.90 0.78 0.39 -0.55 8.37 8.10 3hx9B1 LEU 37 HA -0.41 0.19 0.91 -0.75 4.35 4.29 3hx9B1 LEU 37 HB2 -0.24 -0.02 -0.15 -0.04 1.64 1.19 3hx9B1 LEU 37 HB3 -0.24 -0.01 0.08 -0.04 1.64 1.42 3hx9B1 LEU 37 HG -0.12 0.02 -0.31 -0.04 1.64 1.19 3hx9B1 LEU 37 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.59 3hx9B1 LEU 37 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.67 3hx9B1 GLY 38 H -2.40 0.09 0.13 -0.55 8.43 5.70 3hx9B1 GLY 38 HA2 -0.67 0.02 0.29 -0.51 4.01 3.14 3hx9B1 GLY 38 HA3 -0.39 0.25 0.92 -0.51 4.01 4.29 3hx9B1 PHE 39 H -0.02 0.29 0.25 -0.55 8.34 8.31 3hx9B1 PHE 39 HA 0.13 0.28 0.77 -0.75 4.62 5.04 3hx9B1 PHE 39 HB2 0.14 0.08 -0.05 -0.04 3.15 3.28 3hx9B1 PHE 39 HB3 0.26 -0.07 -0.30 -0.04 3.06 2.91 3hx9B1 PHE 39 HD2 0.21 -0.01 -0.19 -0.04 7.28 7.25 3hx9B1 PHE 39 HE2 0.18 0.15 -0.05 -0.04 7.38 7.61 3hx9B1 PHE 39 HZ 0.23 0.05 -0.08 -0.04 7.32 7.48 3hx9B1 GLN 40 H 0.23 0.58 0.34 -0.55 8.47 9.07 3hx9B1 GLN 40 HA -0.28 0.19 0.94 -0.75 4.36 4.45 3hx9B1 GLN 40 HB2 0.08 -0.05 0.04 -0.04 2.15 2.17 3hx9B1 GLN 40 HB3 -0.02 0.05 -0.04 -0.04 2.02 1.97 3hx9B1 GLN 40 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.28 3hx9B1 GLN 40 HG3 -0.09 0.10 -0.07 -0.04 2.39 2.30 3hx9B1 GLN 40 HE21 -0.11 0.02 -0.24 -0.04 6.97 6.60 3hx9B1 GLN 40 HE22 -0.10 0.07 -0.21 -0.04 7.69 7.41 3hx9B1 LEU 41 H -0.12 0.20 0.14 -0.55 8.37 8.04 3hx9B1 LEU 41 HA 0.10 0.21 0.97 -0.75 4.35 4.88 3hx9B1 LEU 41 HB2 0.04 0.02 0.02 -0.04 1.64 1.68 3hx9B1 LEU 41 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.72 3hx9B1 LEU 41 HG 0.11 -0.02 -0.37 -0.04 1.64 1.32 3hx9B1 LEU 41 HD13 -0.41 0.01 -0.10 -0.04 0.93 0.40 3hx9B1 LEU 41 HD23 -0.15 -0.00 -0.08 -0.04 0.89 0.61 3hx9B1 LEU 42 H 0.11 0.67 0.24 -0.55 8.37 8.84 3hx9B1 LEU 42 HA -0.02 0.11 0.80 -0.75 4.35 4.48 3hx9B1 LEU 42 HB2 0.06 -0.09 0.20 -0.04 1.64 1.77 3hx9B1 LEU 42 HB3 -0.07 0.04 -0.03 -0.04 1.64 1.54 3hx9B1 LEU 42 HG 0.10 0.04 -0.18 -0.04 1.64 1.56 3hx9B1 LEU 42 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 3hx9B1 LEU 42 HD23 0.00 0.04 -0.17 -0.04 0.89 0.72 3hx9B1 ARG 43 H -0.10 0.17 0.11 -0.55 8.46 8.10 3hx9B1 ARG 43 HA -1.04 0.12 0.68 -0.75 4.34 3.35 3hx9B1 ARG 43 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.83 3hx9B1 ARG 43 HB3 -0.12 -0.02 0.10 -0.04 1.80 1.72 3hx9B1 ARG 43 HG2 -0.32 0.24 -0.23 -0.04 1.67 1.32 3hx9B1 ARG 43 HG3 -0.23 -0.07 -0.01 -0.04 1.67 1.32 3hx9B1 ARG 43 HD2 -0.08 0.04 -0.10 -0.04 3.22 3.04 3hx9B1 ARG 43 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 3hx9B1 PRO 44 HA -0.26 -0.02 0.36 -0.51 4.44 4.01 3hx9B1 PRO 44 HB2 -0.17 0.15 -0.18 -0.04 2.28 2.04 3hx9B1 PRO 44 HB3 -0.25 0.15 -0.24 -0.04 2.02 1.65 3hx9B1 PRO 44 HG2 -0.25 -0.01 -0.04 -0.04 2.03 1.69 3hx9B1 PRO 44 HG3 -0.22 0.10 -0.62 -0.04 2.03 1.25 3hx9B1 PRO 44 HD2 -1.27 0.00 0.14 -0.04 3.68 2.52 3hx9B1 PRO 44 HD3 -0.91 0.16 0.14 -0.04 3.65 3.00 3hx9B1 VAL 45 H -0.15 0.03 0.21 -0.55 8.24 7.78 3hx9B1 VAL 45 HA -0.09 0.21 0.87 -0.75 4.13 4.37 3hx9B1 VAL 45 HB -0.09 -0.02 0.12 -0.04 2.12 2.09 3hx9B1 VAL 45 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.76 3hx9B1 VAL 45 HG23 -0.09 0.05 -0.14 -0.04 0.95 0.73 3hx9B1 LYS 46 H -0.10 0.17 0.22 -0.55 8.42 8.15 3hx9B1 LYS 46 HA -0.05 0.14 0.61 -0.75 4.32 4.26 3hx9B1 LYS 46 HB2 -0.05 0.07 -0.20 -0.04 1.87 1.65 3hx9B1 LYS 46 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.69 3hx9B1 LYS 46 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.36 3hx9B1 LYS 46 HG3 -0.03 0.03 0.12 -0.04 1.46 1.55 3hx9B1 LYS 46 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3hx9B1 LYS 46 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.61 3hx9B1 LYS 46 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3hx9B1 LYS 46 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 3hx9B1 GLY 47 H -0.04 0.19 0.07 -0.55 8.43 8.10 3hx9B1 GLY 47 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 3hx9B1 GLY 47 HA3 -0.04 0.11 0.31 -0.51 4.01 3.88 3hx9B1 GLU 48 H -0.08 0.24 -0.50 -0.55 8.60 7.71 3hx9B1 GLU 48 HA -0.03 0.09 0.64 -0.75 4.29 4.24 3hx9B1 GLU 48 HB2 -0.19 0.03 -0.19 -0.04 2.09 1.70 3hx9B1 GLU 48 HB3 -0.24 0.02 -0.05 -0.04 1.99 1.68 3hx9B1 GLU 48 HG2 -0.42 0.02 -0.05 -0.04 2.34 1.85 3hx9B1 GLU 48 HG3 -0.38 0.16 -0.05 -0.04 2.34 2.04 3hx9B1 GLU 49 H 0.01 0.12 0.09 -0.55 8.60 8.27 3hx9B1 GLU 49 HA -0.04 0.26 0.90 -0.75 4.29 4.66 3hx9B1 GLU 49 HB2 0.03 0.02 0.07 -0.04 2.09 2.16 3hx9B1 GLU 49 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 3hx9B1 GLU 49 HG2 0.05 0.02 -0.12 -0.04 2.34 2.25 3hx9B1 GLU 49 HG3 0.03 0.02 -0.05 -0.04 2.34 2.31 3hx9B1 ARG 50 H 0.03 -0.05 0.03 -0.55 8.46 7.92 3hx9B1 ARG 50 HA 0.15 0.13 0.73 -0.75 4.34 4.60 3hx9B1 ARG 50 HB2 0.30 -0.07 -0.05 -0.04 1.90 2.04 3hx9B1 ARG 50 HB3 0.25 0.14 -0.14 -0.04 1.80 2.00 3hx9B1 ARG 50 HG2 0.12 0.02 -0.23 -0.04 1.67 1.54 3hx9B1 ARG 50 HG3 0.11 -0.16 -0.07 -0.04 1.67 1.51 3hx9B1 ARG 50 HD2 0.15 0.07 -0.34 -0.04 3.22 3.07 3hx9B1 ARG 50 HD3 0.11 -0.00 -0.16 -0.04 3.22 3.13 3hx9B1 TYR 51 H 0.39 0.26 0.28 -0.55 8.29 8.67 3hx9B1 TYR 51 HA 0.01 0.25 0.81 -0.75 4.56 4.88 3hx9B1 TYR 51 HB2 0.02 -0.05 0.14 -0.04 3.06 3.13 3hx9B1 TYR 51 HB3 -0.03 0.00 -0.08 -0.04 2.98 2.83 3hx9B1 TYR 51 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.98 3hx9B1 TYR 51 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 3hx9B1 PHE 52 H 0.18 0.48 0.24 -0.55 8.34 8.69 3hx9B1 PHE 52 HA 0.08 0.21 0.95 -0.75 4.62 5.10 3hx9B1 PHE 52 HB2 0.01 -0.02 0.11 -0.04 3.15 3.22 3hx9B1 PHE 52 HB3 0.05 -0.01 -0.15 -0.04 3.06 2.90 3hx9B1 PHE 52 HD2 0.03 0.04 -0.39 -0.04 7.28 6.92 3hx9B1 PHE 52 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.25 3hx9B1 PHE 52 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 3hx9B1 VAL 53 H 0.14 0.66 0.20 -0.55 8.24 8.69 3hx9B1 VAL 53 HA 0.22 0.21 0.93 -0.75 4.13 4.73 3hx9B1 VAL 53 HB 0.17 -0.09 0.33 -0.04 2.12 2.50 3hx9B1 VAL 53 HG13 0.29 0.01 -0.06 -0.04 0.97 1.17 3hx9B1 VAL 53 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.87 3hx9B1 VAL 54 H 0.23 0.70 0.24 -0.55 8.24 8.86 3hx9B1 VAL 54 HA 0.04 0.06 0.64 -0.75 4.13 4.12 3hx9B1 VAL 54 HB 0.13 -0.07 0.19 -0.04 2.12 2.33 3hx9B1 VAL 54 HG13 -0.11 0.00 -0.18 -0.04 0.97 0.65 3hx9B1 VAL 54 HG23 0.16 0.02 -0.17 -0.04 0.95 0.92 3hx9B1 THR 55 H 0.04 0.63 0.36 -0.55 8.28 8.76 3hx9B1 THR 55 HA 0.16 0.22 1.05 -0.75 4.39 5.07 3hx9B1 THR 55 HB 0.30 0.00 0.08 -0.04 4.32 4.67 3hx9B1 THR 55 HG23 0.20 0.01 -0.12 -0.04 1.22 1.28 3hx9B1 HIS 56 H -0.22 0.57 0.35 -0.55 8.41 8.57 3hx9B1 HIS 56 HA 0.02 0.24 0.99 -0.75 4.63 5.12 3hx9B1 HIS 56 HB2 -0.34 -0.00 -0.08 -0.04 3.26 2.79 3hx9B1 HIS 56 HB3 -0.16 0.02 -0.06 -0.04 3.20 2.95 3hx9B1 HIS 56 HD2 -0.09 0.10 -0.34 -0.04 6.97 6.60 3hx9B1 HIS 56 HE1 -0.03 -0.02 -0.15 -0.04 7.75 7.50 3hx9B1 TRP 57 H 0.24 0.60 0.34 -0.55 7.97 8.61 3hx9B1 TRP 57 HA 0.08 0.30 1.09 -0.75 4.62 5.34 3hx9B1 TRP 57 HB2 0.10 -0.04 -0.09 -0.04 3.23 3.16 3hx9B1 TRP 57 HB3 0.14 -0.08 0.06 -0.04 3.23 3.32 3hx9B1 TRP 57 HD1 -0.01 0.03 -0.36 -0.04 7.22 6.84 3hx9B1 TRP 57 HE1 0.12 0.01 -0.16 -0.04 10.20 10.13 3hx9B1 TRP 57 HE3 0.15 -0.04 -0.37 -0.04 7.59 7.29 3hx9B1 TRP 57 HZ2 -1.20 0.01 -0.07 -0.04 7.44 6.14 3hx9B1 TRP 57 HZ3 -0.09 0.13 -0.23 -0.04 7.13 6.91 3hx9B1 TRP 57 HH2 -1.94 0.03 -0.06 -0.04 7.19 5.18 3hx9B1 GLU 58 H 0.26 0.66 0.34 -0.55 8.60 9.32 3hx9B1 GLU 58 HA 0.11 0.11 0.62 -0.75 4.29 4.38 3hx9B1 GLU 58 HB2 0.16 -0.09 0.15 -0.04 2.09 2.27 3hx9B1 GLU 58 HB3 0.09 0.02 0.09 -0.04 1.99 2.15 3hx9B1 GLU 58 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 3hx9B1 GLU 58 HG3 0.10 0.20 0.12 -0.04 2.34 2.72 3hx9B1 SER 59 H 0.29 0.18 -0.00 -0.55 8.46 8.38 3hx9B1 SER 59 HA 0.12 0.27 0.65 -0.75 4.49 4.78 3hx9B1 SER 59 HB2 0.08 -0.06 0.12 -0.04 3.95 4.06 3hx9B1 SER 59 HB3 0.10 0.21 -0.13 -0.04 3.93 4.07 3hx9B1 ASP 60 H 0.08 0.27 0.10 -0.55 8.40 8.31 3hx9B1 ASP 60 HA 0.08 0.13 0.53 -0.75 4.63 4.62 3hx9B1 ASP 60 HB2 0.05 0.09 0.09 -0.04 2.71 2.90 3hx9B1 ASP 60 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 3hx9B1 GLU 61 H 0.06 0.12 -0.13 -0.55 8.60 8.11 3hx9B1 GLU 61 HA 0.02 0.10 0.23 -0.75 4.29 3.89 3hx9B1 GLU 61 HB2 0.05 -0.04 0.05 -0.04 2.09 2.12 3hx9B1 GLU 61 HB3 0.04 0.08 -0.12 -0.04 1.99 1.95 3hx9B1 GLU 61 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 3hx9B1 GLU 61 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 3hx9B1 ALA 62 H 0.11 0.04 -0.39 -0.55 8.40 7.61 3hx9B1 ALA 62 HA 0.10 0.11 0.38 -0.75 4.34 4.17 3hx9B1 ALA 62 HB3 0.33 0.08 0.10 -0.04 1.41 1.88 3hx9B1 PHE 63 H -0.01 0.32 -0.19 -0.55 8.34 7.91 3hx9B1 PHE 63 HA -1.83 0.07 0.40 -0.75 4.62 2.50 3hx9B1 PHE 63 HB2 -1.29 -0.01 0.03 -0.04 3.15 1.84 3hx9B1 PHE 63 HB3 -0.38 0.08 0.16 -0.04 3.06 2.89 3hx9B1 PHE 63 HD2 -0.64 0.02 -0.08 -0.04 7.28 6.53 3hx9B1 PHE 63 HE2 0.13 0.02 -0.10 -0.04 7.38 7.40 3hx9B1 PHE 63 HZ 0.04 0.02 -0.10 -0.04 7.32 7.23 3hx9B1 GLN 64 H -0.08 0.62 -0.11 -0.55 8.47 8.35 3hx9B1 GLN 64 HA -0.49 0.01 0.29 -0.75 4.36 3.41 3hx9B1 GLN 64 HB2 -0.06 0.05 0.04 -0.04 2.15 2.14 3hx9B1 GLN 64 HB3 -0.11 -0.00 -0.01 -0.04 2.02 1.86 3hx9B1 GLN 64 HG2 0.11 0.15 0.02 -0.04 2.40 2.64 3hx9B1 GLN 64 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 3hx9B1 GLN 64 HE21 0.22 0.01 -0.06 -0.04 6.97 7.11 3hx9B1 GLN 64 HE22 0.22 -0.03 -0.05 -0.04 7.69 7.79 3hx9B1 ALA 65 H -0.11 0.47 -0.31 -0.55 8.40 7.90 3hx9B1 ALA 65 HA -0.08 0.02 0.43 -0.75 4.34 3.96 3hx9B1 ALA 65 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3hx9B1 TRP 66 H -0.05 0.45 -0.17 -0.55 7.97 7.66 3hx9B1 TRP 66 HA -0.11 0.03 0.54 -0.75 4.62 4.32 3hx9B1 TRP 66 HB2 -0.03 0.05 0.11 -0.04 3.23 3.32 3hx9B1 TRP 66 HB3 -0.64 0.10 0.20 -0.04 3.23 2.86 3hx9B1 TRP 66 HD1 0.05 0.01 0.02 -0.04 7.22 7.25 3hx9B1 TRP 66 HE1 -0.04 0.09 -0.08 -0.04 10.20 10.13 3hx9B1 TRP 66 HE3 -0.54 0.05 -0.03 -0.04 7.59 7.03 3hx9B1 TRP 66 HZ2 -0.08 0.04 -0.10 -0.04 7.44 7.26 3hx9B1 TRP 66 HZ3 0.29 -0.03 -0.08 -0.04 7.13 7.27 3hx9B1 TRP 66 HH2 0.06 -0.00 -0.08 -0.04 7.19 7.12 3hx9B1 ALA 67 H -0.48 0.73 0.03 -0.55 8.40 8.14 3hx9B1 ALA 67 HA -0.95 -0.00 0.32 -0.75 4.34 2.96 3hx9B1 ALA 67 HB3 -0.79 -0.01 0.00 -0.04 1.41 0.58 3hx9B1 ASN 68 H -0.31 0.46 -0.39 -0.55 8.53 7.75 3hx9B1 ASN 68 HA -0.22 0.11 0.63 -0.75 4.76 4.53 3hx9B1 ASN 68 HB2 -0.14 0.04 -0.02 -0.04 2.88 2.72 3hx9B1 ASN 68 HB3 -0.13 -0.06 0.11 -0.04 2.79 2.67 3hx9B1 ASN 68 HD21 -0.15 -0.08 -0.05 -0.04 7.03 6.71 3hx9B1 ASN 68 HD22 -0.18 0.02 -0.18 -0.04 7.74 7.35 3hx9B1 GLY 69 H -0.27 0.27 -0.44 -0.55 8.43 7.45 3hx9B1 GLY 69 HA2 -0.12 0.16 0.92 -0.51 4.01 4.47 3hx9B1 GLY 69 HA3 -0.11 0.08 0.41 -0.51 4.01 3.88 3hx9B1 PRO 70 HA -0.08 0.02 0.34 -0.51 4.44 4.21 3hx9B1 PRO 70 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 3hx9B1 PRO 70 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 3hx9B1 PRO 70 HG2 0.11 0.02 0.12 -0.04 2.03 2.24 3hx9B1 PRO 70 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 3hx9B1 PRO 70 HD2 -0.10 0.34 0.41 -0.04 3.68 4.29 3hx9B1 PRO 70 HD3 -0.05 0.08 0.25 -0.04 3.65 3.89 3hx9B1 ALA 71 H -0.72 0.67 -0.12 -0.55 8.40 7.68 3hx9B1 ALA 71 HA -0.52 0.04 0.28 -0.75 4.34 3.38 3hx9B1 ALA 71 HB3 -1.55 0.00 -0.05 -0.04 1.41 -0.23 3hx9B1 ILE 72 H -0.29 0.27 -0.34 -0.55 8.25 7.35 3hx9B1 ILE 72 HA -0.02 0.05 0.45 -0.75 4.18 3.91 3hx9B1 ILE 72 HB -0.14 0.15 0.05 -0.04 1.89 1.91 3hx9B1 ILE 72 HG12 -0.18 -0.07 -0.00 -0.04 1.49 1.19 3hx9B1 ILE 72 HG13 -0.25 0.09 -0.01 -0.04 1.21 1.00 3hx9B1 ILE 72 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.65 3hx9B1 ILE 72 HD13 -0.15 0.01 0.04 -0.04 0.88 0.73 3hx9B1 ALA 73 H -0.10 0.45 -0.07 -0.55 8.40 8.14 3hx9B1 ALA 73 HA -0.02 -0.01 0.26 -0.75 4.34 3.81 3hx9B1 ALA 73 HB3 -0.04 0.00 0.03 -0.04 1.41 1.35 3hx9B1 ALA 74 H -0.05 0.40 -0.50 -0.55 8.40 7.70 3hx9B1 ALA 74 HA 0.00 0.03 0.42 -0.75 4.34 4.03 3hx9B1 ALA 74 HB3 -0.06 0.02 0.09 -0.04 1.41 1.41 3hx9B1 HIS 75 H 0.15 0.44 -0.51 -0.55 8.41 7.95 3hx9B1 HIS 75 HA 0.10 0.11 0.61 -0.75 4.63 4.70 3hx9B1 HIS 75 HB2 -0.03 0.12 0.07 -0.04 3.26 3.38 3hx9B1 HIS 75 HB3 0.00 -0.10 0.01 -0.04 3.20 3.07 3hx9B1 HIS 75 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.83 3hx9B1 HIS 75 HE1 -0.14 -0.05 -0.08 -0.04 7.75 7.43 3hx9B1 ALA 76 H 0.03 0.33 -0.10 -0.55 8.40 8.12 3hx9B1 ALA 76 HA 0.00 -0.02 0.33 -0.75 4.34 3.91 3hx9B1 ALA 76 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 3hx9B1 GLY 77 H -0.05 0.11 0.22 -0.55 8.43 8.16 3hx9B1 GLY 77 HA2 -0.09 -0.05 0.31 -0.51 4.01 3.67 3hx9B1 GLY 77 HA3 -0.20 0.08 0.30 -0.51 4.01 3.68 3hx9B1 HIS 78 H -0.01 0.28 -0.13 -0.55 8.41 8.01 3hx9B1 HIS 78 HA 0.01 0.09 0.72 -0.75 4.63 4.69 3hx9B1 HIS 78 HB2 0.01 0.23 -0.02 -0.04 3.26 3.44 3hx9B1 HIS 78 HB3 -0.00 -0.10 -0.07 -0.04 3.20 2.99 3hx9B1 HIS 78 HD2 0.00 -0.05 0.06 -0.04 6.97 6.94 3hx9B1 HIS 78 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 3hx9B1 ARG 79 H 0.10 0.29 0.10 -0.55 8.46 8.40 3hx9B1 ARG 79 HA 0.06 0.17 0.59 -0.75 4.34 4.40 3hx9B1 ALA 80 H 0.04 0.36 0.11 -0.55 8.40 8.36 3hx9B1 ALA 80 HA 0.01 0.08 0.13 -0.75 4.34 3.81 3hx9B1 ALA 80 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3hx9B1 ASN 81 H 0.01 0.13 0.02 -0.55 8.53 8.14 3hx9B1 ASN 81 HA 0.01 0.18 0.80 -0.75 4.76 4.99 3hx9B1 ASN 81 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 3hx9B1 ASN 81 HB3 0.01 -0.04 0.14 -0.04 2.79 2.85 3hx9B1 ASN 81 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3hx9B1 ASN 81 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.66 3hx9B1 PRO 82 HA 0.02 -0.05 0.39 -0.51 4.44 4.29 3hx9B1 PRO 82 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 3hx9B1 PRO 82 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 3hx9B1 PRO 82 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3hx9B1 PRO 82 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 3hx9B1 PRO 82 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 3hx9B1 PRO 82 HD3 0.02 0.38 0.32 -0.04 3.65 4.33 3hx9B1 VAL 83 H 0.03 0.04 0.18 -0.55 8.24 7.94 3hx9B1 VAL 83 HA 0.02 0.18 0.45 -0.75 4.13 4.03 3hx9B1 VAL 83 HB 0.02 -0.03 0.08 -0.04 2.12 2.16 3hx9B1 VAL 83 HG13 0.02 0.02 0.01 -0.04 0.97 0.98 3hx9B1 VAL 83 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 3hx9B1 ALA 84 H 0.05 -0.06 -0.01 -0.55 8.40 7.83 3hx9B1 ALA 84 HA 0.04 0.15 0.59 -0.75 4.34 4.37 3hx9B1 ALA 84 HB3 0.07 -0.02 0.07 -0.04 1.41 1.48 3hx9B1 THR 85 H 0.05 0.54 0.31 -0.55 8.28 8.62 3hx9B1 THR 85 HA 0.03 0.26 0.98 -0.75 4.39 4.91 3hx9B1 THR 85 HB 0.03 -0.03 0.19 -0.04 4.32 4.46 3hx9B1 THR 85 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 3hx9B1 GLY 86 H 0.05 0.21 0.05 -0.55 8.43 8.19 3hx9B1 GLY 86 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 3hx9B1 GLY 86 HA3 0.04 0.12 0.59 -0.51 4.01 4.24 3hx9B1 ALA 87 H 0.03 0.35 0.23 -0.55 8.40 8.47 3hx9B1 ALA 87 HA 0.06 0.30 0.69 -0.75 4.34 4.65 3hx9B1 ALA 87 HB3 0.06 0.01 -0.13 -0.04 1.41 1.30 3hx9B1 SER 88 H 0.03 0.53 0.28 -0.55 8.46 8.77 3hx9B1 SER 88 HA 0.01 0.18 0.95 -0.75 4.49 4.87 3hx9B1 SER 88 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 3hx9B1 SER 88 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.87 3hx9B1 LEU 89 H -0.00 0.19 0.14 -0.55 8.37 8.15 3hx9B1 LEU 89 HA -0.01 0.22 0.70 -0.75 4.35 4.50 3hx9B1 LEU 89 HB2 0.05 -0.00 0.03 -0.04 1.64 1.67 3hx9B1 LEU 89 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 3hx9B1 LEU 89 HG -0.06 -0.03 -0.31 -0.04 1.64 1.20 3hx9B1 LEU 89 HD13 -0.04 0.03 -0.16 -0.04 0.93 0.73 3hx9B1 LEU 89 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.93 3hx9B1 LEU 90 H -0.08 0.82 0.44 -0.55 8.37 9.00 3hx9B1 LEU 90 HA -0.19 0.14 0.84 -0.75 4.35 4.38 3hx9B1 LEU 90 HB2 0.06 -0.06 0.12 -0.04 1.64 1.71 3hx9B1 LEU 90 HB3 -0.12 0.01 0.05 -0.04 1.64 1.54 3hx9B1 LEU 90 HG -0.15 0.14 0.02 -0.04 1.64 1.62 3hx9B1 LEU 90 HD13 -0.24 -0.02 -0.04 -0.04 0.93 0.59 3hx9B1 LEU 90 HD23 -0.06 0.02 -0.26 -0.04 0.89 0.55 3hx9B1 GLU 91 H -0.42 0.22 0.20 -0.55 8.60 8.05 3hx9B1 GLU 91 HA -0.16 0.29 1.26 -0.75 4.29 4.93 3hx9B1 GLU 91 HB2 -0.19 -0.01 0.06 -0.04 2.09 1.92 3hx9B1 GLU 91 HB3 -0.15 0.01 0.02 -0.04 1.99 1.82 3hx9B1 GLU 91 HG2 -0.19 0.01 -0.29 -0.04 2.34 1.83 3hx9B1 GLU 91 HG3 -0.14 0.04 -0.24 -0.04 2.34 1.96 3hx9B1 PHE 92 H 0.08 0.66 0.43 -0.55 8.34 8.95 3hx9B1 PHE 92 HA -0.02 0.23 1.15 -0.75 4.62 5.23 3hx9B1 PHE 92 HB2 -0.02 -0.04 -0.06 -0.04 3.15 2.99 3hx9B1 PHE 92 HB3 -0.00 0.06 0.01 -0.04 3.06 3.08 3hx9B1 PHE 92 HD2 -0.03 0.05 -0.12 -0.04 7.28 7.14 3hx9B1 PHE 92 HE2 -0.05 -0.01 -0.11 -0.04 7.38 7.18 3hx9B1 PHE 92 HZ -0.02 -0.00 -0.07 -0.04 7.32 7.18 3hx9B1 GLU 93 H 0.17 0.20 0.21 -0.55 8.60 8.64 3hx9B1 GLU 93 HA 0.09 0.17 1.03 -0.75 4.29 4.83 3hx9B1 GLU 93 HB2 0.07 -0.04 0.10 -0.04 2.09 2.18 3hx9B1 GLU 93 HB3 0.06 0.14 0.00 -0.04 1.99 2.15 3hx9B1 GLU 93 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 3hx9B1 GLU 93 HG3 0.04 -0.08 -0.19 -0.04 2.34 2.08 3hx9B1 VAL 94 H 0.07 0.69 0.22 -0.55 8.24 8.67 3hx9B1 VAL 94 HA 0.04 0.02 0.52 -0.75 4.13 3.97 3hx9B1 VAL 94 HB 0.05 0.13 0.05 -0.04 2.12 2.31 3hx9B1 VAL 94 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 3hx9B1 VAL 94 HG23 0.07 -0.02 -0.29 -0.04 0.95 0.68 3hx9B1 VAL 95 H 0.03 0.10 0.23 -0.55 8.24 8.05 3hx9B1 VAL 95 HA 0.03 0.13 0.58 -0.75 4.13 4.12 3hx9B1 VAL 95 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 3hx9B1 VAL 95 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3hx9B1 VAL 95 HG23 0.04 0.03 0.02 -0.04 0.95 0.99 3hx9B1 LEU 96 H 0.01 0.16 0.15 -0.55 8.37 8.14 3hx9B1 LEU 96 HA 0.01 0.17 0.48 -0.75 4.35 4.26 3hx9B1 LEU 96 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 3hx9B1 LEU 96 HB3 0.00 0.08 -0.17 -0.04 1.64 1.52 3hx9B1 LEU 96 HG -0.00 -0.06 -0.01 -0.04 1.64 1.53 3hx9B1 LEU 96 HD13 -0.01 0.00 -0.34 -0.04 0.93 0.54 3hx9B1 LEU 96 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 3hx9B1 ASP 97 H -0.00 0.28 -0.06 -0.55 8.40 8.07 3hx9B1 ASP 97 HA -0.01 0.13 0.72 -0.75 4.63 4.72 3hx9B1 ASP 97 HB2 -0.00 0.03 -0.21 -0.04 2.71 2.49 3hx9B1 ASP 97 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 3hx9B1 VAL 98 H -0.02 0.19 0.04 -0.55 8.24 7.91 3hx9B1 VAL 98 HA -0.02 0.21 0.98 -0.75 4.13 4.55 3hx9B1 VAL 98 HB -0.01 0.08 0.01 -0.04 2.12 2.15 3hx9B1 VAL 98 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 3hx9B1 VAL 98 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.83 3hx9B1 GLY 99 H -0.02 0.05 0.02 -0.55 8.43 7.93 3hx9B1 GLY 99 HA2 -0.03 0.19 0.53 -0.51 4.01 4.20 3hx9B1 GLY 99 HA3 -0.03 0.03 0.17 -0.51 4.01 3.68