============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 3.171 12.708 5.869 -99.200 -91.000 TRP 8 1.040 1.415 20.360 3.663 -99.200 -91.000 TRP6 8 1.020 1.714 20.513 6.006 -99.200 -91.000 PHE 16 1.000 15.965 21.915 -4.612 -99.200 -91.000 TYR 19 0.840 18.400 15.564 -4.188 -99.200 -91.000 PHE 27 1.000 24.289 27.615 -14.192 -99.200 -91.000 PHE 57 1.000 9.946 30.573 -11.768 -99.200 -91.000 PHE 64 1.000 1.781 8.321 -3.694 -99.200 -91.000 PHE 70 1.000 4.381 6.527 -8.209 -99.200 -91.000 TRP 97 1.040 17.610 8.286 -13.068 -99.200 -91.000 TRP6 97 1.020 17.885 8.797 -10.769 -99.200 -91.000 TYR 128 0.840 7.429 22.279 0.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hk1A1 CYS 1 HA 0.26 -0.02 0.09 -0.75 4.58 4.16 3hk1A1 CYS 1 HB2 0.12 0.02 -0.02 -0.04 2.97 3.05 3hk1A1 CYS 1 HB3 0.17 0.01 -0.01 -0.04 2.97 3.10 3hk1A1 ASP 2 H 0.08 0.23 0.07 -0.55 8.40 8.23 3hk1A1 ASP 2 HA 0.08 0.07 0.44 -0.75 4.63 4.46 3hk1A1 ASP 2 HB2 0.04 -0.02 0.12 -0.04 2.71 2.80 3hk1A1 ASP 2 HB3 0.03 0.04 -0.04 -0.04 2.70 2.70 3hk1A1 ALA 3 H 0.03 0.07 -0.22 -0.55 8.40 7.73 3hk1A1 ALA 3 HA -0.03 0.08 0.36 -0.75 4.34 4.00 3hk1A1 ALA 3 HB3 -0.24 0.00 0.02 -0.04 1.41 1.15 3hk1A1 PHE 4 H 0.20 0.30 -0.62 -0.55 8.34 7.67 3hk1A1 PHE 4 HA 0.09 0.13 0.51 -0.75 4.62 4.60 3hk1A1 PHE 4 HB2 0.03 0.16 -0.03 -0.04 3.15 3.27 3hk1A1 PHE 4 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.89 3hk1A1 PHE 4 HD2 -0.13 -0.01 -0.12 -0.04 7.28 6.98 3hk1A1 PHE 4 HE2 -0.09 -0.02 -0.33 -0.04 7.38 6.91 3hk1A1 PHE 4 HZ -0.05 0.06 0.21 -0.04 7.32 7.49 3hk1A1 VAL 5 H 0.20 0.24 -0.21 -0.55 8.24 7.92 3hk1A1 VAL 5 HA 0.21 0.06 0.25 -0.75 4.13 3.89 3hk1A1 VAL 5 HB 0.09 0.09 0.15 -0.04 2.12 2.40 3hk1A1 VAL 5 HG13 0.04 0.00 0.00 -0.04 0.97 0.97 3hk1A1 VAL 5 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.92 3hk1A1 GLY 6 H 0.16 0.50 0.46 -0.55 8.43 9.01 3hk1A1 GLY 6 HA2 -0.10 -0.04 0.31 -0.51 4.01 3.66 3hk1A1 GLY 6 HA3 -0.31 0.19 0.79 -0.51 4.01 4.16 3hk1A1 THR 7 H -0.37 0.19 0.22 -0.55 8.28 7.77 3hk1A1 THR 7 HA -0.00 0.21 1.00 -0.75 4.39 4.84 3hk1A1 THR 7 HB -0.13 -0.03 0.20 -0.04 4.32 4.32 3hk1A1 THR 7 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.09 3hk1A1 TRP 8 H 0.24 0.59 0.31 -0.55 7.97 8.56 3hk1A1 TRP 8 HA 0.08 0.21 0.82 -0.75 4.62 4.97 3hk1A1 TRP 8 HB2 -0.06 -0.04 0.13 -0.04 3.23 3.21 3hk1A1 TRP 8 HB3 0.13 -0.03 -0.08 -0.04 3.23 3.21 3hk1A1 TRP 8 HD1 -0.02 0.16 -0.13 -0.04 7.22 7.19 3hk1A1 TRP 8 HE1 0.03 0.41 -0.26 -0.04 10.20 10.34 3hk1A1 TRP 8 HE3 0.08 -0.08 -0.50 -0.04 7.59 7.05 3hk1A1 TRP 8 HZ2 -0.03 0.19 -0.20 -0.04 7.44 7.36 3hk1A1 TRP 8 HZ3 0.01 0.12 -0.15 -0.04 7.13 7.07 3hk1A1 TRP 8 HH2 -0.04 0.03 -0.15 -0.04 7.19 6.98 3hk1A1 LYS 9 H 0.28 0.82 0.34 -0.55 8.42 9.31 3hk1A1 LYS 9 HA 0.24 0.23 1.17 -0.75 4.32 5.20 3hk1A1 LYS 9 HB2 0.06 0.08 0.07 -0.04 1.87 2.04 3hk1A1 LYS 9 HB3 0.08 -0.08 -0.01 -0.04 1.79 1.74 3hk1A1 LYS 9 HG2 0.08 0.11 -0.11 -0.04 1.46 1.50 3hk1A1 LYS 9 HG3 0.07 -0.02 -0.12 -0.04 1.46 1.34 3hk1A1 LYS 9 HD2 0.03 0.04 -0.02 -0.04 1.69 1.69 3hk1A1 LYS 9 HD3 0.02 -0.11 -0.01 -0.04 1.68 1.55 3hk1A1 LYS 9 HE2 0.02 0.00 -0.05 -0.04 2.99 2.93 3hk1A1 LYS 9 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 3hk1A1 LEU 10 H -0.01 0.41 0.21 -0.55 8.37 8.43 3hk1A1 LEU 10 HA -0.81 0.05 0.56 -0.75 4.35 3.40 3hk1A1 LEU 10 HB2 -0.43 0.04 0.11 -0.04 1.64 1.32 3hk1A1 LEU 10 HB3 -0.16 -0.01 0.14 -0.04 1.64 1.57 3hk1A1 LEU 10 HG -0.27 -0.04 -0.23 -0.04 1.64 1.07 3hk1A1 LEU 10 HD13 -0.62 0.03 -0.00 -0.04 0.93 0.30 3hk1A1 LEU 10 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.65 3hk1A1 VAL 11 H -0.23 0.71 0.55 -0.55 8.24 8.72 3hk1A1 VAL 11 HA -0.06 0.24 1.05 -0.75 4.13 4.61 3hk1A1 VAL 11 HB -0.02 -0.05 0.08 -0.04 2.12 2.10 3hk1A1 VAL 11 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 3hk1A1 VAL 11 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 3hk1A1 SER 12 H -0.16 0.35 0.39 -0.55 8.46 8.50 3hk1A1 SER 12 HA -0.07 0.17 0.55 -0.75 4.49 4.38 3hk1A1 SER 12 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 3hk1A1 SER 12 HB3 -0.04 0.12 -0.06 -0.04 3.93 3.91 3hk1A1 SER 13 H -0.06 0.29 0.19 -0.55 8.46 8.34 3hk1A1 SER 13 HA -0.12 0.22 0.95 -0.75 4.49 4.78 3hk1A1 SER 13 HB2 -0.17 0.10 -0.09 -0.04 3.95 3.75 3hk1A1 SER 13 HB3 -0.05 0.02 0.12 -0.04 3.93 3.98 3hk1A1 GLU 14 H -0.04 0.69 0.34 -0.55 8.60 9.05 3hk1A1 GLU 14 HA 0.02 0.14 1.00 -0.75 4.29 4.69 3hk1A1 GLU 14 HB2 -0.01 0.01 0.21 -0.04 2.09 2.26 3hk1A1 GLU 14 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 3hk1A1 GLU 14 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 3hk1A1 GLU 14 HG3 -0.02 -0.05 -0.34 -0.04 2.34 1.89 3hk1A1 ASN 15 H 0.05 0.21 0.19 -0.55 8.53 8.43 3hk1A1 ASN 15 HA 0.07 -0.01 0.37 -0.75 4.76 4.43 3hk1A1 ASN 15 HB2 0.04 -0.01 -0.05 -0.04 2.88 2.82 3hk1A1 ASN 15 HB3 0.07 0.33 0.28 -0.04 2.79 3.43 3hk1A1 ASN 15 HD21 0.06 -0.04 0.03 -0.04 7.03 7.05 3hk1A1 ASN 15 HD22 0.07 0.44 0.10 -0.04 7.74 8.31 3hk1A1 PHE 16 H 0.21 0.12 -0.34 -0.55 8.34 7.77 3hk1A1 PHE 16 HA 0.07 0.10 0.30 -0.75 4.62 4.33 3hk1A1 PHE 16 HB2 -0.00 0.03 -0.06 -0.04 3.15 3.07 3hk1A1 PHE 16 HB3 -0.00 0.02 -0.01 -0.04 3.06 3.03 3hk1A1 PHE 16 HD2 0.03 0.02 -0.08 -0.04 7.28 7.20 3hk1A1 PHE 16 HE2 0.05 0.09 -0.17 -0.04 7.38 7.30 3hk1A1 PHE 16 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.19 3hk1A1 ASP 17 H 0.06 0.09 -0.12 -0.55 8.40 7.89 3hk1A1 ASP 17 HA -0.22 0.11 0.33 -0.75 4.63 4.09 3hk1A1 ASP 17 HB2 -0.06 0.05 0.06 -0.04 2.71 2.72 3hk1A1 ASP 17 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 3hk1A1 ASP 18 H 0.03 0.07 -0.25 -0.55 8.40 7.70 3hk1A1 ASP 18 HA -0.01 0.07 0.39 -0.75 4.63 4.32 3hk1A1 ASP 18 HB2 0.05 0.05 0.07 -0.04 2.71 2.84 3hk1A1 ASP 18 HB3 0.04 0.06 -0.04 -0.04 2.70 2.72 3hk1A1 TYR 19 H 0.17 0.43 -0.25 -0.55 8.29 8.09 3hk1A1 TYR 19 HA 0.02 0.06 0.39 -0.75 4.56 4.29 3hk1A1 TYR 19 HB2 0.08 0.02 -0.11 -0.04 3.06 3.01 3hk1A1 TYR 19 HB3 0.11 0.07 0.09 -0.04 2.98 3.22 3hk1A1 TYR 19 HD2 0.09 0.09 -0.14 -0.04 7.15 7.15 3hk1A1 TYR 19 HE2 0.08 -0.03 -0.33 -0.04 6.85 6.54 3hk1A1 MET 20 H -0.09 0.60 -0.13 -0.55 8.47 8.30 3hk1A1 MET 20 HA -0.33 -0.02 0.35 -0.75 4.52 3.76 3hk1A1 MET 20 HB2 -0.31 0.13 0.14 -0.04 2.15 2.07 3hk1A1 MET 20 HB3 -0.24 -0.07 -0.03 -0.04 2.03 1.64 3hk1A1 MET 20 HG2 -0.24 -0.07 -0.05 -0.04 2.63 2.24 3hk1A1 MET 20 HG3 -0.68 0.12 -0.02 -0.04 2.56 1.93 3hk1A1 MET 20 HE3 -0.77 0.02 -0.19 -0.04 2.10 1.12 3hk1A1 LYS 21 H -0.11 0.59 -0.16 -0.55 8.42 8.18 3hk1A1 LYS 21 HA -0.07 0.04 0.39 -0.75 4.32 3.93 3hk1A1 LYS 21 HB2 -0.04 0.09 0.14 -0.04 1.87 2.01 3hk1A1 LYS 21 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.68 3hk1A1 LYS 21 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.35 3hk1A1 LYS 21 HG3 -0.07 0.12 -0.02 -0.04 1.46 1.45 3hk1A1 LYS 21 HD2 -0.02 -0.06 -0.11 -0.04 1.69 1.46 3hk1A1 LYS 21 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 3hk1A1 LYS 21 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 3hk1A1 LYS 21 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 3hk1A1 GLU 22 H -0.10 0.48 -0.22 -0.55 8.60 8.21 3hk1A1 GLU 22 HA -0.04 0.01 0.39 -0.75 4.29 3.90 3hk1A1 GLU 22 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.15 3hk1A1 GLU 22 HB3 -0.13 0.12 0.19 -0.04 1.99 2.13 3hk1A1 GLU 22 HG2 0.01 0.14 0.01 -0.04 2.34 2.46 3hk1A1 GLU 22 HG3 -0.02 -0.05 -0.20 -0.04 2.34 2.03 3hk1A1 VAL 23 H -0.26 0.39 -0.20 -0.55 8.24 7.63 3hk1A1 VAL 23 HA 0.08 0.04 0.37 -0.75 4.13 3.86 3hk1A1 VAL 23 HB -0.26 0.02 0.06 -0.04 2.12 1.90 3hk1A1 VAL 23 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 3hk1A1 VAL 23 HG23 -0.47 0.02 -0.07 -0.04 0.95 0.39 3hk1A1 GLY 24 H -0.07 0.36 -0.23 -0.55 8.43 7.94 3hk1A1 GLY 24 HA2 -0.00 0.10 0.20 -0.51 4.01 3.80 3hk1A1 GLY 24 HA3 0.04 0.12 0.72 -0.51 4.01 4.38 3hk1A1 VAL 25 H -0.09 0.44 0.09 -0.55 8.24 8.13 3hk1A1 VAL 25 HA -0.05 0.04 0.37 -0.75 4.13 3.74 3hk1A1 VAL 25 HB -0.14 -0.03 -0.07 -0.04 2.12 1.84 3hk1A1 VAL 25 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.70 3hk1A1 VAL 25 HG23 -0.13 0.02 -0.04 -0.04 0.95 0.76 3hk1A1 GLY 26 H -0.02 0.10 0.16 -0.55 8.43 8.12 3hk1A1 GLY 26 HA2 0.03 0.15 0.36 -0.51 4.01 4.04 3hk1A1 GLY 26 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 3hk1A1 PHE 27 H 0.18 0.20 0.15 -0.55 8.34 8.31 3hk1A1 PHE 27 HA -0.04 0.11 0.32 -0.75 4.62 4.25 3hk1A1 PHE 27 HB2 -0.02 0.07 0.14 -0.04 3.15 3.30 3hk1A1 PHE 27 HB3 -0.02 -0.04 0.13 -0.04 3.06 3.09 3hk1A1 PHE 27 HD2 -0.02 0.00 -0.15 -0.04 7.28 7.07 3hk1A1 PHE 27 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 3hk1A1 PHE 27 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 3hk1A1 ALA 28 H 0.17 0.11 -0.13 -0.55 8.40 8.01 3hk1A1 ALA 28 HA 0.11 0.10 0.34 -0.75 4.34 4.13 3hk1A1 ALA 28 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 3hk1A1 THR 29 H -0.00 0.09 -0.26 -0.55 8.28 7.55 3hk1A1 THR 29 HA -0.04 0.08 0.43 -0.75 4.39 4.11 3hk1A1 THR 29 HB -0.05 0.05 0.05 -0.04 4.32 4.33 3hk1A1 THR 29 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.04 3hk1A1 ARG 30 H -0.13 0.60 -0.23 -0.55 8.46 8.16 3hk1A1 ARG 30 HA -0.22 -0.01 0.33 -0.75 4.34 3.69 3hk1A1 ARG 30 HB2 -0.30 0.12 0.01 -0.04 1.90 1.68 3hk1A1 ARG 30 HB3 -0.26 -0.07 -0.06 -0.04 1.80 1.36 3hk1A1 ARG 30 HG2 -0.20 -0.12 -0.16 -0.04 1.67 1.15 3hk1A1 ARG 30 HG3 -0.14 0.24 -0.42 -0.04 1.67 1.32 3hk1A1 ARG 30 HD2 -0.20 -0.04 -0.05 -0.04 3.22 2.89 3hk1A1 ARG 30 HD3 -0.13 0.10 -0.25 -0.04 3.22 2.90 3hk1A1 LYS 31 H -0.24 0.45 -0.28 -0.55 8.42 7.80 3hk1A1 LYS 31 HA -0.21 0.01 0.39 -0.75 4.32 3.76 3hk1A1 LYS 31 HB2 -0.28 0.02 0.10 -0.04 1.87 1.67 3hk1A1 LYS 31 HB3 -0.11 0.17 0.17 -0.04 1.79 1.98 3hk1A1 LYS 31 HG2 -0.09 0.01 -0.16 -0.04 1.46 1.18 3hk1A1 LYS 31 HG3 -0.11 -0.03 0.02 -0.04 1.46 1.30 3hk1A1 LYS 31 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3hk1A1 LYS 31 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.65 3hk1A1 LYS 31 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 3hk1A1 LYS 31 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3hk1A1 VAL 32 H -0.13 0.45 -0.11 -0.55 8.24 7.90 3hk1A1 VAL 32 HA -0.39 0.02 0.36 -0.75 4.13 3.37 3hk1A1 VAL 32 HB -0.09 0.08 0.15 -0.04 2.12 2.22 3hk1A1 VAL 32 HG13 -0.20 -0.00 -0.16 -0.04 0.97 0.56 3hk1A1 VAL 32 HG23 -0.04 0.04 0.03 -0.04 0.95 0.93 3hk1A1 ALA 33 H -0.11 0.65 -0.12 -0.55 8.40 8.27 3hk1A1 ALA 33 HA 0.03 -0.02 0.30 -0.75 4.34 3.89 3hk1A1 ALA 33 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 3hk1A1 GLY 34 H -0.10 0.48 -0.38 -0.55 8.43 7.89 3hk1A1 GLY 34 HA2 0.15 -0.06 0.35 -0.51 4.01 3.94 3hk1A1 GLY 34 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.73 3hk1A1 MET 35 H -0.17 0.34 -0.21 -0.55 8.47 7.88 3hk1A1 MET 35 HA -0.05 0.13 0.69 -0.75 4.52 4.54 3hk1A1 MET 35 HB2 -0.06 -0.07 0.08 -0.04 2.15 2.06 3hk1A1 MET 35 HB3 -0.10 -0.04 0.03 -0.04 2.03 1.88 3hk1A1 MET 35 HG2 -0.43 0.17 0.16 -0.04 2.63 2.49 3hk1A1 MET 35 HG3 -0.71 -0.06 -0.13 -0.04 2.56 1.62 3hk1A1 MET 35 HE3 -0.06 0.02 -0.05 -0.04 2.10 1.97 3hk1A1 ALA 36 H -0.18 0.34 -0.13 -0.55 8.40 7.89 3hk1A1 ALA 36 HA 0.19 -0.08 0.42 -0.75 4.34 4.11 3hk1A1 ALA 36 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 3hk1A1 LYS 37 H 0.17 -0.01 0.11 -0.55 8.42 8.13 3hk1A1 LYS 37 HA 0.02 0.24 0.83 -0.75 4.32 4.66 3hk1A1 LYS 37 HB2 0.08 -0.11 0.24 -0.04 1.87 2.04 3hk1A1 LYS 37 HB3 0.04 0.02 0.17 -0.04 1.79 1.98 3hk1A1 LYS 37 HG2 0.07 0.10 -0.11 -0.04 1.46 1.47 3hk1A1 LYS 37 HG3 0.04 -0.05 0.03 -0.04 1.46 1.43 3hk1A1 LYS 37 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 3hk1A1 LYS 37 HD3 -0.00 0.08 0.10 -0.04 1.68 1.82 3hk1A1 LYS 37 HE2 0.02 0.21 -0.19 -0.04 2.99 2.99 3hk1A1 LYS 37 HE3 0.00 -0.12 -0.04 -0.04 2.99 2.80 3hk1A1 PRO 38 HA 0.11 0.21 0.49 -0.51 4.44 4.74 3hk1A1 PRO 38 HB2 0.17 0.06 -0.13 -0.04 2.28 2.34 3hk1A1 PRO 38 HB3 0.12 -0.06 -0.11 -0.04 2.02 1.93 3hk1A1 PRO 38 HG2 0.15 -0.01 -0.04 -0.04 2.03 2.10 3hk1A1 PRO 38 HG3 0.09 0.02 -0.07 -0.04 2.03 2.03 3hk1A1 PRO 38 HD2 -0.02 0.13 0.08 -0.04 3.68 3.83 3hk1A1 PRO 38 HD3 0.05 0.16 -0.42 -0.04 3.65 3.40 3hk1A1 ASN 39 H 0.11 0.52 0.46 -0.55 8.53 9.08 3hk1A1 ASN 39 HA 0.24 0.34 1.07 -0.75 4.76 5.66 3hk1A1 ASN 39 HB2 0.09 -0.05 0.19 -0.04 2.88 3.06 3hk1A1 ASN 39 HB3 0.11 -0.03 0.01 -0.04 2.79 2.84 3hk1A1 ASN 39 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.98 3hk1A1 ASN 39 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.69 3hk1A1 MET 40 H 0.24 0.59 0.29 -0.55 8.47 9.04 3hk1A1 MET 40 HA 0.05 0.31 1.05 -0.75 4.52 5.18 3hk1A1 MET 40 HB2 -0.32 -0.03 -0.04 -0.04 2.15 1.71 3hk1A1 MET 40 HB3 -0.26 -0.04 0.10 -0.04 2.03 1.80 3hk1A1 MET 40 HG2 -0.05 0.01 -0.23 -0.04 2.63 2.32 3hk1A1 MET 40 HG3 -0.08 0.06 -0.03 -0.04 2.56 2.47 3hk1A1 MET 40 HE3 -0.34 -0.01 -0.13 -0.04 2.10 1.58 3hk1A1 ILE 41 H 0.08 0.60 0.29 -0.55 8.25 8.67 3hk1A1 ILE 41 HA 0.15 0.32 1.16 -0.75 4.18 5.05 3hk1A1 ILE 41 HB 0.05 -0.07 0.14 -0.04 1.89 1.97 3hk1A1 ILE 41 HG12 0.04 0.00 -0.06 -0.04 1.49 1.43 3hk1A1 ILE 41 HG13 0.07 -0.02 -0.29 -0.04 1.21 0.94 3hk1A1 ILE 41 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 3hk1A1 ILE 41 HD13 0.06 0.02 -0.17 -0.04 0.88 0.75 3hk1A1 ILE 42 H 0.21 0.70 0.40 -0.55 8.25 9.01 3hk1A1 ILE 42 HA 0.08 0.31 1.13 -0.75 4.18 4.94 3hk1A1 ILE 42 HB 0.30 0.20 0.06 -0.04 1.89 2.41 3hk1A1 ILE 42 HG12 0.05 -0.04 -0.12 -0.04 1.49 1.34 3hk1A1 ILE 42 HG13 0.15 -0.08 -0.35 -0.04 1.21 0.89 3hk1A1 ILE 42 HG23 0.11 -0.03 -0.22 -0.04 0.93 0.75 3hk1A1 ILE 42 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 3hk1A1 SER 43 H 0.01 0.63 0.39 -0.55 8.46 8.95 3hk1A1 SER 43 HA 0.03 0.12 0.74 -0.75 4.49 4.63 3hk1A1 SER 43 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 3hk1A1 SER 43 HB3 0.01 0.04 -0.09 -0.04 3.93 3.84 3hk1A1 VAL 44 H -0.01 0.25 0.18 -0.55 8.24 8.11 3hk1A1 VAL 44 HA -0.09 0.28 0.94 -0.75 4.13 4.52 3hk1A1 VAL 44 HB -0.01 -0.05 0.01 -0.04 2.12 2.02 3hk1A1 VAL 44 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.63 3hk1A1 VAL 44 HG23 -0.01 -0.01 -0.31 -0.04 0.95 0.58 3hk1A1 ASN 45 H -0.08 0.80 0.10 -0.55 8.53 8.80 3hk1A1 ASN 45 HA -0.03 0.10 0.77 -0.75 4.76 4.85 3hk1A1 ASN 45 HB2 -0.04 0.02 -0.09 -0.04 2.88 2.74 3hk1A1 ASN 45 HB3 -0.05 -0.00 0.14 -0.04 2.79 2.83 3hk1A1 ASN 45 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 3hk1A1 ASN 45 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 3hk1A1 GLY 46 H -0.02 0.17 0.03 -0.55 8.43 8.05 3hk1A1 GLY 46 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 3hk1A1 GLY 46 HA3 -0.03 0.02 0.54 -0.51 4.01 4.03 3hk1A1 ASP 47 H -0.04 0.14 0.23 -0.55 8.40 8.18 3hk1A1 ASP 47 HA -0.04 0.18 0.68 -0.75 4.63 4.70 3hk1A1 ASP 47 HB2 -0.02 -0.01 0.20 -0.04 2.71 2.83 3hk1A1 ASP 47 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 3hk1A1 LEU 48 H -0.08 0.49 -0.19 -0.55 8.37 8.04 3hk1A1 LEU 48 HA -0.19 0.24 0.85 -0.75 4.35 4.50 3hk1A1 LEU 48 HB2 -0.09 -0.06 0.03 -0.04 1.64 1.48 3hk1A1 LEU 48 HB3 -0.10 0.01 0.14 -0.04 1.64 1.65 3hk1A1 LEU 48 HG -0.19 0.04 -0.22 -0.04 1.64 1.24 3hk1A1 LEU 48 HD13 -0.13 0.03 -0.22 -0.04 0.93 0.57 3hk1A1 LEU 48 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 3hk1A1 VAL 49 H -0.54 0.76 0.40 -0.55 8.24 8.30 3hk1A1 VAL 49 HA -0.27 0.22 0.96 -0.75 4.13 4.28 3hk1A1 VAL 49 HB -1.61 -0.04 0.05 -0.04 2.12 0.48 3hk1A1 VAL 49 HG13 -0.21 0.00 -0.16 -0.04 0.97 0.57 3hk1A1 VAL 49 HG23 -0.22 0.01 -0.11 -0.04 0.95 0.59 3hk1A1 THR 50 H -0.16 0.72 0.35 -0.55 8.28 8.64 3hk1A1 THR 50 HA -0.13 0.34 1.17 -0.75 4.39 5.02 3hk1A1 THR 50 HB -0.06 -0.06 0.07 -0.04 4.32 4.22 3hk1A1 THR 50 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 3hk1A1 ILE 51 H 0.09 0.55 0.29 -0.55 8.25 8.63 3hk1A1 ILE 51 HA 0.05 0.31 1.08 -0.75 4.18 4.87 3hk1A1 ILE 51 HB 0.13 -0.08 0.06 -0.04 1.89 1.97 3hk1A1 ILE 51 HG12 0.08 0.09 -0.13 -0.04 1.49 1.48 3hk1A1 ILE 51 HG13 0.26 -0.07 -0.39 -0.04 1.21 0.97 3hk1A1 ILE 51 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 3hk1A1 ILE 51 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 3hk1A1 ARG 52 H 0.05 0.75 0.36 -0.55 8.46 9.06 3hk1A1 ARG 52 HA 0.04 0.25 1.08 -0.75 4.34 4.95 3hk1A1 ARG 52 HB2 0.04 -0.05 0.20 -0.04 1.90 2.05 3hk1A1 ARG 52 HB3 0.04 0.03 0.04 -0.04 1.80 1.88 3hk1A1 ARG 52 HG2 0.03 0.01 0.00 -0.04 1.67 1.67 3hk1A1 ARG 52 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.51 3hk1A1 ARG 52 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 3hk1A1 ARG 52 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3hk1A1 SER 53 H 0.05 0.54 0.33 -0.55 8.46 8.83 3hk1A1 SER 53 HA 0.06 0.34 0.95 -0.75 4.49 5.09 3hk1A1 SER 53 HB2 0.04 0.00 -0.03 -0.04 3.95 3.92 3hk1A1 SER 53 HB3 0.06 -0.11 0.10 -0.04 3.93 3.93 3hk1A1 GLU 54 H 0.09 0.67 0.35 -0.55 8.60 9.16 3hk1A1 GLU 54 HA 0.06 0.22 1.18 -0.75 4.29 4.99 3hk1A1 GLU 54 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 3hk1A1 GLU 54 HB3 0.04 0.02 0.01 -0.04 1.99 2.03 3hk1A1 GLU 54 HG2 0.04 0.06 -0.05 -0.04 2.34 2.35 3hk1A1 GLU 54 HG3 0.05 -0.08 -0.41 -0.04 2.34 1.85 3hk1A1 SER 55 H 0.07 0.55 0.30 -0.55 8.46 8.84 3hk1A1 SER 55 HA 0.08 0.19 0.49 -0.75 4.49 4.49 3hk1A1 SER 55 HB2 0.18 -0.05 0.08 -0.04 3.95 4.12 3hk1A1 SER 55 HB3 0.14 0.09 -0.20 -0.04 3.93 3.92 3hk1A1 THR 56 H 0.02 0.19 0.14 -0.55 8.28 8.08 3hk1A1 THR 56 HA -0.09 0.12 0.40 -0.75 4.39 4.06 3hk1A1 THR 56 HB -0.28 0.04 0.11 -0.04 4.32 4.15 3hk1A1 THR 56 HG23 -0.07 0.01 0.07 -0.04 1.22 1.19 3hk1A1 PHE 57 H 0.18 -0.08 -0.45 -0.55 8.34 7.45 3hk1A1 PHE 57 HA 0.02 0.20 0.65 -0.75 4.62 4.74 3hk1A1 PHE 57 HB2 0.03 -0.02 -0.05 -0.04 3.15 3.07 3hk1A1 PHE 57 HB3 0.02 0.01 -0.05 -0.04 3.06 3.00 3hk1A1 PHE 57 HD2 0.02 -0.06 -0.01 -0.04 7.28 7.19 3hk1A1 PHE 57 HE2 0.02 0.03 -0.07 -0.04 7.38 7.31 3hk1A1 PHE 57 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 3hk1A1 LYS 58 H 0.14 0.12 -0.12 -0.55 8.42 8.01 3hk1A1 LYS 58 HA 0.08 0.15 0.75 -0.75 4.32 4.55 3hk1A1 LYS 58 HB2 0.12 0.07 -0.40 -0.04 1.87 1.62 3hk1A1 LYS 58 HB3 0.11 -0.08 -0.14 -0.04 1.79 1.65 3hk1A1 LYS 58 HG2 0.06 -0.09 -0.14 -0.04 1.46 1.25 3hk1A1 LYS 58 HG3 0.06 0.04 -0.31 -0.04 1.46 1.21 3hk1A1 LYS 58 HD2 0.06 0.03 0.11 -0.04 1.69 1.85 3hk1A1 LYS 58 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 3hk1A1 LYS 58 HE2 0.03 -0.07 0.09 -0.04 2.99 3.00 3hk1A1 LYS 58 HE3 0.03 0.06 -0.03 -0.04 2.99 3.02 3hk1A1 ASN 59 H 0.05 0.25 0.17 -0.55 8.53 8.45 3hk1A1 ASN 59 HA 0.05 0.37 1.09 -0.75 4.76 5.52 3hk1A1 ASN 59 HB2 0.03 -0.03 0.12 -0.04 2.88 2.96 3hk1A1 ASN 59 HB3 0.03 0.04 0.08 -0.04 2.79 2.91 3hk1A1 ASN 59 HD21 0.02 0.05 -0.10 -0.04 7.03 6.96 3hk1A1 ASN 59 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.67 3hk1A1 THR 60 H 0.05 0.66 0.40 -0.55 8.28 8.83 3hk1A1 THR 60 HA 0.04 0.20 0.88 -0.75 4.39 4.76 3hk1A1 THR 60 HB 0.04 0.04 0.06 -0.04 4.32 4.42 3hk1A1 THR 60 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.01 3hk1A1 GLU 61 H 0.04 0.30 0.20 -0.55 8.60 8.59 3hk1A1 GLU 61 HA 0.04 0.29 0.82 -0.75 4.29 4.68 3hk1A1 GLU 61 HB2 0.03 0.03 -0.12 -0.04 2.09 1.99 3hk1A1 GLU 61 HB3 0.03 -0.03 0.01 -0.04 1.99 1.95 3hk1A1 GLU 61 HG2 0.02 -0.02 -0.37 -0.04 2.34 1.93 3hk1A1 GLU 61 HG3 0.02 0.03 -0.10 -0.04 2.34 2.25 3hk1A1 ILE 62 H 0.07 0.61 0.31 -0.55 8.25 8.70 3hk1A1 ILE 62 HA 0.07 0.16 0.82 -0.75 4.18 4.48 3hk1A1 ILE 62 HB 0.13 0.04 -0.03 -0.04 1.89 1.99 3hk1A1 ILE 62 HG12 0.12 0.08 0.05 -0.04 1.49 1.70 3hk1A1 ILE 62 HG13 0.28 -0.09 0.01 -0.04 1.21 1.36 3hk1A1 ILE 62 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 3hk1A1 ILE 62 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 3hk1A1 SER 63 H -0.05 0.27 0.17 -0.55 8.46 8.30 3hk1A1 SER 63 HA -0.16 0.37 0.97 -0.75 4.49 4.91 3hk1A1 SER 63 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.89 3hk1A1 SER 63 HB3 -0.12 0.01 -0.03 -0.04 3.93 3.74 3hk1A1 PHE 64 H -0.61 0.68 0.34 -0.55 8.34 8.20 3hk1A1 PHE 64 HA -0.37 0.13 0.82 -0.75 4.62 4.44 3hk1A1 PHE 64 HB2 -0.56 0.11 0.04 -0.04 3.15 2.70 3hk1A1 PHE 64 HB3 -1.51 0.02 -0.33 -0.04 3.06 1.19 3hk1A1 PHE 64 HD2 -0.20 -0.00 -0.49 -0.04 7.28 6.54 3hk1A1 PHE 64 HE2 -0.06 -0.02 -0.24 -0.04 7.38 7.01 3hk1A1 PHE 64 HZ -0.09 0.01 -0.20 -0.04 7.32 6.99 3hk1A1 LYS 65 H 0.06 0.24 0.22 -0.55 8.42 8.38 3hk1A1 LYS 65 HA -0.07 0.29 1.06 -0.75 4.32 4.84 3hk1A1 LYS 65 HB2 0.04 -0.02 0.09 -0.04 1.87 1.95 3hk1A1 LYS 65 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 3hk1A1 LYS 65 HG2 -0.06 0.16 -0.09 -0.04 1.46 1.43 3hk1A1 LYS 65 HG3 -0.04 -0.09 -0.12 -0.04 1.46 1.18 3hk1A1 LYS 65 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 3hk1A1 LYS 65 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 3hk1A1 LYS 65 HE2 -0.04 -0.04 -0.12 -0.04 2.99 2.76 3hk1A1 LYS 65 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 3hk1A1 LEU 66 H 0.05 0.18 0.18 -0.55 8.37 8.23 3hk1A1 LEU 66 HA 0.20 0.14 0.48 -0.75 4.35 4.41 3hk1A1 LEU 66 HB2 0.05 -0.00 0.17 -0.04 1.64 1.82 3hk1A1 LEU 66 HB3 0.07 -0.04 0.11 -0.04 1.64 1.75 3hk1A1 LEU 66 HG 0.05 0.03 0.06 -0.04 1.64 1.74 3hk1A1 LEU 66 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 3hk1A1 LEU 66 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.82 3hk1A1 GLY 67 H 0.10 0.67 0.41 -0.55 8.43 9.07 3hk1A1 GLY 67 HA2 0.05 -0.04 0.30 -0.51 4.01 3.81 3hk1A1 GLY 67 HA3 0.05 0.02 0.26 -0.51 4.01 3.83 3hk1A1 VAL 68 H 0.14 0.44 -0.27 -0.55 8.24 8.00 3hk1A1 VAL 68 HA 0.08 0.13 1.04 -0.75 4.13 4.62 3hk1A1 VAL 68 HB 0.11 -0.05 0.12 -0.04 2.12 2.26 3hk1A1 VAL 68 HG13 0.08 0.04 -0.04 -0.04 0.97 1.01 3hk1A1 VAL 68 HG23 0.05 0.04 -0.11 -0.04 0.95 0.89 3hk1A1 GLU 69 H 0.07 0.10 0.13 -0.55 8.60 8.35 3hk1A1 GLU 69 HA 0.05 0.23 0.55 -0.75 4.29 4.37 3hk1A1 GLU 69 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3hk1A1 GLU 69 HB3 0.04 -0.03 0.11 -0.04 1.99 2.06 3hk1A1 GLU 69 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.14 3hk1A1 GLU 69 HG3 -0.06 0.03 -0.08 -0.04 2.34 2.19 3hk1A1 PHE 70 H -0.21 0.60 0.47 -0.55 8.34 8.65 3hk1A1 PHE 70 HA 0.02 0.10 0.76 -0.75 4.62 4.75 3hk1A1 PHE 70 HB2 0.04 0.02 0.20 -0.04 3.15 3.37 3hk1A1 PHE 70 HB3 0.05 0.08 0.02 -0.04 3.06 3.17 3hk1A1 PHE 70 HD2 0.02 0.24 -0.06 -0.04 7.28 7.44 3hk1A1 PHE 70 HE2 -0.19 -0.07 -0.17 -0.04 7.38 6.91 3hk1A1 PHE 70 HZ -0.35 -0.04 -0.19 -0.04 7.32 6.70 3hk1A1 ASP 71 H 0.16 0.14 0.23 -0.55 8.40 8.38 3hk1A1 ASP 71 HA -0.05 0.24 0.94 -0.75 4.63 5.01 3hk1A1 ASP 71 HB2 0.07 -0.02 0.15 -0.04 2.71 2.87 3hk1A1 ASP 71 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 3hk1A1 GLU 72 H -0.06 0.63 0.37 -0.55 8.60 9.00 3hk1A1 GLU 72 HA 0.09 0.16 0.89 -0.75 4.29 4.67 3hk1A1 GLU 72 HB2 -0.00 0.05 -0.25 -0.04 2.09 1.84 3hk1A1 GLU 72 HB3 -0.15 -0.04 -0.06 -0.04 1.99 1.69 3hk1A1 GLU 72 HG2 -0.02 -0.05 -0.60 -0.04 2.34 1.62 3hk1A1 GLU 72 HG3 0.10 0.07 -0.09 -0.04 2.34 2.38 3hk1A1 ILE 73 H 0.03 0.22 0.15 -0.55 8.25 8.10 3hk1A1 ILE 73 HA -0.04 0.30 1.01 -0.75 4.18 4.69 3hk1A1 ILE 73 HB 0.01 -0.00 0.17 -0.04 1.89 2.02 3hk1A1 ILE 73 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 3hk1A1 ILE 73 HG13 0.01 0.02 -0.00 -0.04 1.21 1.19 3hk1A1 ILE 73 HG23 -0.02 0.04 -0.16 -0.04 0.93 0.75 3hk1A1 ILE 73 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3hk1A1 THR 74 H -0.10 0.59 0.15 -0.55 8.28 8.36 3hk1A1 THR 74 HA -0.04 0.16 0.28 -0.75 4.39 4.04 3hk1A1 THR 74 HB -0.10 -0.05 0.05 -0.04 4.32 4.18 3hk1A1 THR 74 HG23 -0.20 0.07 -0.13 -0.04 1.22 0.92 3hk1A1 ALA 75 H -0.01 0.17 0.08 -0.55 8.40 8.09 3hk1A1 ALA 75 HA 0.01 0.17 0.36 -0.75 4.34 4.13 3hk1A1 ALA 75 HB3 0.04 0.02 -0.00 -0.04 1.41 1.42 3hk1A1 ASP 76 H -0.06 0.03 -0.30 -0.55 8.40 7.52 3hk1A1 ASP 76 HA -0.04 0.21 0.59 -0.75 4.63 4.64 3hk1A1 ASP 76 HB2 -0.08 0.02 0.05 -0.04 2.71 2.66 3hk1A1 ASP 76 HB3 -0.06 0.02 -0.06 -0.04 2.70 2.56 3hk1A1 ASP 77 H -0.06 0.45 -0.67 -0.55 8.40 7.57 3hk1A1 ASP 77 HA -0.05 0.00 0.17 -0.75 4.63 4.00 3hk1A1 ASP 77 HB2 -0.02 0.00 -0.32 -0.04 2.71 2.33 3hk1A1 ASP 77 HB3 -0.03 0.13 -0.00 -0.04 2.70 2.76 3hk1A1 ARG 78 H -0.17 -0.05 -0.27 -0.55 8.46 7.41 3hk1A1 ARG 78 HA -0.15 0.22 0.79 -0.75 4.34 4.44 3hk1A1 ARG 78 HB2 -0.48 -0.15 -0.07 -0.04 1.90 1.16 3hk1A1 ARG 78 HB3 -0.69 0.09 -0.21 -0.04 1.80 0.95 3hk1A1 ARG 78 HG2 -0.39 0.09 -0.08 -0.04 1.67 1.25 3hk1A1 ARG 78 HG3 -0.30 -0.00 -0.22 -0.04 1.67 1.10 3hk1A1 ARG 78 HD2 -2.33 0.01 -0.16 -0.04 3.22 0.70 3hk1A1 ARG 78 HD3 -0.56 0.17 -0.14 -0.04 3.22 2.65 3hk1A1 LYS 79 H -0.06 0.20 0.11 -0.55 8.42 8.12 3hk1A1 LYS 79 HA -0.05 0.26 1.02 -0.75 4.32 4.79 3hk1A1 LYS 79 HB2 -0.01 0.00 0.07 -0.04 1.87 1.90 3hk1A1 LYS 79 HB3 0.02 -0.03 0.20 -0.04 1.79 1.93 3hk1A1 LYS 79 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.25 3hk1A1 LYS 79 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 3hk1A1 LYS 79 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3hk1A1 LYS 79 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3hk1A1 LYS 79 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 3hk1A1 LYS 79 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 3hk1A1 VAL 80 H -0.08 0.72 0.33 -0.55 8.24 8.66 3hk1A1 VAL 80 HA 0.08 0.26 1.05 -0.75 4.13 4.78 3hk1A1 VAL 80 HB 0.02 0.02 -0.07 -0.04 2.12 2.05 3hk1A1 VAL 80 HG13 -0.40 -0.01 -0.42 -0.04 0.97 0.09 3hk1A1 VAL 80 HG23 -0.16 0.01 -0.24 -0.04 0.95 0.52 3hk1A1 LYS 81 H 0.04 0.69 0.41 -0.55 8.42 9.00 3hk1A1 LYS 81 HA -0.13 0.23 0.98 -0.75 4.32 4.64 3hk1A1 LYS 81 HB2 -0.01 -0.03 0.23 -0.04 1.87 2.01 3hk1A1 LYS 81 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 3hk1A1 LYS 81 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.32 3hk1A1 LYS 81 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 3hk1A1 LYS 81 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 3hk1A1 LYS 81 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.59 3hk1A1 LYS 81 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3hk1A1 LYS 81 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3hk1A1 SER 82 H -0.52 0.79 0.38 -0.55 8.46 8.57 3hk1A1 SER 82 HA -0.25 0.42 1.17 -0.75 4.49 5.08 3hk1A1 SER 82 HB2 -1.63 0.04 0.01 -0.04 3.95 2.33 3hk1A1 SER 82 HB3 -0.65 -0.02 -0.13 -0.04 3.93 3.09 3hk1A1 ILE 83 H -0.15 0.53 0.34 -0.55 8.25 8.42 3hk1A1 ILE 83 HA 0.01 0.18 0.64 -0.75 4.18 4.26 3hk1A1 ILE 83 HB -0.03 -0.01 0.09 -0.04 1.89 1.89 3hk1A1 ILE 83 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.36 3hk1A1 ILE 83 HG13 -0.06 -0.04 -0.50 -0.04 1.21 0.57 3hk1A1 ILE 83 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 3hk1A1 ILE 83 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 3hk1A1 ILE 84 H 0.06 0.24 0.12 -0.55 8.25 8.11 3hk1A1 ILE 84 HA -0.08 0.42 1.12 -0.75 4.18 4.90 3hk1A1 ILE 84 HB -0.31 -0.01 -0.03 -0.04 1.89 1.50 3hk1A1 ILE 84 HG12 -0.21 0.02 -0.19 -0.04 1.49 1.07 3hk1A1 ILE 84 HG13 -0.15 -0.09 -0.39 -0.04 1.21 0.54 3hk1A1 ILE 84 HG23 -0.12 0.01 -0.28 -0.04 0.93 0.50 3hk1A1 ILE 84 HD13 -0.95 0.01 -0.19 -0.04 0.88 -0.30 3hk1A1 THR 85 H -0.03 0.66 0.37 -0.55 8.28 8.74 3hk1A1 THR 85 HA 0.04 0.11 0.98 -0.75 4.39 4.77 3hk1A1 THR 85 HB 0.02 0.03 0.04 -0.04 4.32 4.36 3hk1A1 THR 85 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 3hk1A1 LEU 86 H 0.03 0.19 0.15 -0.55 8.37 8.20 3hk1A1 LEU 86 HA 0.01 0.35 0.88 -0.75 4.35 4.83 3hk1A1 LEU 86 HB2 0.04 0.01 0.01 -0.04 1.64 1.67 3hk1A1 LEU 86 HB3 0.04 -0.02 0.19 -0.04 1.64 1.81 3hk1A1 LEU 86 HG 0.06 -0.12 -0.15 -0.04 1.64 1.39 3hk1A1 LEU 86 HD13 0.11 0.05 -0.25 -0.04 0.93 0.81 3hk1A1 LEU 86 HD23 0.06 0.01 -0.02 -0.04 0.89 0.91 3hk1A1 ASP 87 H 0.02 0.78 0.12 -0.55 8.40 8.77 3hk1A1 ASP 87 HA 0.02 0.08 0.67 -0.75 4.63 4.64 3hk1A1 ASP 87 HB2 0.01 -0.02 -0.25 -0.04 2.71 2.40 3hk1A1 ASP 87 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 3hk1A1 GLY 88 H 0.02 0.20 0.15 -0.55 8.43 8.25 3hk1A1 GLY 88 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 3hk1A1 GLY 88 HA3 0.02 0.12 0.42 -0.51 4.01 4.06 3hk1A1 GLY 89 H 0.05 0.05 -0.23 -0.55 8.43 7.75 3hk1A1 GLY 89 HA2 0.09 -0.01 0.24 -0.51 4.01 3.82 3hk1A1 GLY 89 HA3 0.06 0.13 0.53 -0.51 4.01 4.22 3hk1A1 ALA 90 H 0.07 0.27 -0.60 -0.55 8.40 7.60 3hk1A1 ALA 90 HA 0.27 0.19 0.92 -0.75 4.34 4.98 3hk1A1 ALA 90 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 3hk1A1 LEU 91 H -0.24 0.58 0.31 -0.55 8.37 8.46 3hk1A1 LEU 91 HA -0.13 0.24 0.96 -0.75 4.35 4.67 3hk1A1 LEU 91 HB2 -0.57 -0.01 0.21 -0.04 1.64 1.23 3hk1A1 LEU 91 HB3 -0.24 -0.02 -0.05 -0.04 1.64 1.28 3hk1A1 LEU 91 HG -0.91 -0.01 -0.07 -0.04 1.64 0.61 3hk1A1 LEU 91 HD13 -0.56 0.00 -0.09 -0.04 0.93 0.24 3hk1A1 LEU 91 HD23 -0.06 0.00 -0.14 -0.04 0.89 0.66 3hk1A1 VAL 92 H -0.06 0.71 0.34 -0.55 8.24 8.69 3hk1A1 VAL 92 HA -0.06 0.20 1.03 -0.75 4.13 4.55 3hk1A1 VAL 92 HB -0.02 -0.07 0.11 -0.04 2.12 2.09 3hk1A1 VAL 92 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 3hk1A1 VAL 92 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 3hk1A1 GLN 93 H -0.07 0.86 0.38 -0.55 8.47 9.09 3hk1A1 GLN 93 HA -0.09 0.27 1.05 -0.75 4.36 4.84 3hk1A1 GLN 93 HB2 -0.14 -0.02 -0.06 -0.04 2.15 1.89 3hk1A1 GLN 93 HB3 -0.08 0.04 0.19 -0.04 2.02 2.13 3hk1A1 GLN 93 HG2 -0.08 -0.05 -0.41 -0.04 2.40 1.82 3hk1A1 GLN 93 HG3 -0.14 0.01 -0.18 -0.04 2.39 2.04 3hk1A1 GLN 93 HE21 -0.04 -0.01 -0.17 -0.04 6.97 6.71 3hk1A1 GLN 93 HE22 -0.15 0.00 -0.20 -0.04 7.69 7.30 3hk1A1 VAL 94 H -0.06 0.61 0.36 -0.55 8.24 8.60 3hk1A1 VAL 94 HA 0.01 0.27 1.15 -0.75 4.13 4.81 3hk1A1 VAL 94 HB -0.02 -0.03 0.16 -0.04 2.12 2.18 3hk1A1 VAL 94 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 3hk1A1 VAL 94 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 3hk1A1 GLN 95 H 0.07 0.68 0.35 -0.55 8.47 9.02 3hk1A1 GLN 95 HA -0.03 0.27 0.97 -0.75 4.36 4.82 3hk1A1 GLN 95 HB2 0.08 -0.04 0.08 -0.04 2.15 2.23 3hk1A1 GLN 95 HB3 -0.04 -0.01 -0.11 -0.04 2.02 1.83 3hk1A1 GLN 95 HG2 -0.12 0.02 -0.19 -0.04 2.40 2.07 3hk1A1 GLN 95 HG3 -0.04 -0.01 -0.23 -0.04 2.39 2.06 3hk1A1 GLN 95 HE21 -0.08 -0.08 -0.14 -0.04 6.97 6.63 3hk1A1 GLN 95 HE22 -0.09 0.03 -0.17 -0.04 7.69 7.42 3hk1A1 LYS 96 H 0.08 0.66 0.36 -0.55 8.42 8.98 3hk1A1 LYS 96 HA 0.22 0.36 1.16 -0.75 4.32 5.30 3hk1A1 LYS 96 HB2 0.04 -0.01 0.16 -0.04 1.87 2.01 3hk1A1 LYS 96 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 3hk1A1 LYS 96 HG2 0.01 0.09 -0.02 -0.04 1.46 1.50 3hk1A1 LYS 96 HG3 0.03 -0.06 -0.32 -0.04 1.46 1.07 3hk1A1 LYS 96 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 3hk1A1 LYS 96 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.56 3hk1A1 LYS 96 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 3hk1A1 LYS 96 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 3hk1A1 TRP 97 H -0.07 0.63 0.24 -0.55 7.97 8.23 3hk1A1 TRP 97 HA -0.03 0.04 0.63 -0.75 4.62 4.51 3hk1A1 TRP 97 HB2 -0.03 0.14 0.16 -0.04 3.23 3.46 3hk1A1 TRP 97 HB3 -0.04 -0.01 -0.25 -0.04 3.23 2.89 3hk1A1 TRP 97 HD1 -0.02 0.00 -0.12 -0.04 7.22 7.04 3hk1A1 TRP 97 HE1 -0.03 0.09 -0.07 -0.04 10.20 10.14 3hk1A1 TRP 97 HE3 -0.04 -0.13 -0.48 -0.04 7.59 6.90 3hk1A1 TRP 97 HZ2 -0.05 0.24 -0.02 -0.04 7.44 7.57 3hk1A1 TRP 97 HZ3 -0.02 -0.01 -0.23 -0.04 7.13 6.83 3hk1A1 TRP 97 HH2 -0.05 0.02 -0.16 -0.04 7.19 6.96 3hk1A1 ASP 98 H 0.03 0.18 0.18 -0.55 8.40 8.24 3hk1A1 ASP 98 HA -0.08 0.04 0.38 -0.75 4.63 4.22 3hk1A1 ASP 98 HB2 -0.43 0.12 -0.19 -0.04 2.71 2.17 3hk1A1 ASP 98 HB3 -0.14 0.04 0.22 -0.04 2.70 2.78 3hk1A1 GLY 99 H -0.15 0.01 -0.25 -0.55 8.43 7.49 3hk1A1 GLY 99 HA2 -0.14 -0.02 0.26 -0.51 4.01 3.60 3hk1A1 GLY 99 HA3 -0.15 0.07 0.42 -0.51 4.01 3.84 3hk1A1 LYS 100 H -0.61 0.57 -0.24 -0.55 8.42 7.59 3hk1A1 LYS 100 HA -0.36 0.15 0.88 -0.75 4.32 4.23 3hk1A1 LYS 100 HB2 -1.99 0.07 0.05 -0.04 1.87 -0.04 3hk1A1 LYS 100 HB3 -0.82 -0.04 0.11 -0.04 1.79 1.00 3hk1A1 LYS 100 HG2 -0.35 -0.02 -0.02 -0.04 1.46 1.02 3hk1A1 LYS 100 HG3 -0.51 0.16 -0.14 -0.04 1.46 0.92 3hk1A1 LYS 100 HD2 -0.47 0.01 0.01 -0.04 1.69 1.19 3hk1A1 LYS 100 HD3 -0.22 -0.01 0.01 -0.04 1.68 1.42 3hk1A1 LYS 100 HE2 -0.30 0.07 0.04 -0.04 2.99 2.77 3hk1A1 LYS 100 HE3 -0.72 -0.04 -0.03 -0.04 2.99 2.15 3hk1A1 SER 101 H -0.23 0.25 0.25 -0.55 8.46 8.19 3hk1A1 SER 101 HA 0.13 0.34 0.82 -0.75 4.49 5.02 3hk1A1 SER 101 HB2 0.05 0.03 0.08 -0.04 3.95 4.06 3hk1A1 SER 101 HB3 -0.04 0.01 -0.16 -0.04 3.93 3.71 3hk1A1 THR 102 H 0.29 0.55 0.41 -0.55 8.28 8.98 3hk1A1 THR 102 HA 0.18 0.19 0.87 -0.75 4.39 4.88 3hk1A1 THR 102 HB 0.37 0.03 -0.08 -0.04 4.32 4.61 3hk1A1 THR 102 HG23 0.20 -0.02 -0.11 -0.04 1.22 1.25 3hk1A1 THR 103 H 0.12 0.62 0.39 -0.55 8.28 8.86 3hk1A1 THR 103 HA 0.03 0.34 1.23 -0.75 4.39 5.23 3hk1A1 THR 103 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 3hk1A1 THR 103 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 3hk1A1 ILE 104 H -0.02 0.79 0.36 -0.55 8.25 8.84 3hk1A1 ILE 104 HA -0.06 0.26 1.02 -0.75 4.18 4.64 3hk1A1 ILE 104 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 3hk1A1 ILE 104 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 3hk1A1 ILE 104 HG13 -0.00 0.03 -0.26 -0.04 1.21 0.94 3hk1A1 ILE 104 HG23 -0.07 0.00 -0.21 -0.04 0.93 0.60 3hk1A1 ILE 104 HD13 0.01 0.00 -0.20 -0.04 0.88 0.66 3hk1A1 LYS 105 H -0.06 0.77 0.33 -0.55 8.42 8.91 3hk1A1 LYS 105 HA -0.06 0.21 1.06 -0.75 4.32 4.77 3hk1A1 LYS 105 HB2 -0.03 -0.04 0.00 -0.04 1.87 1.76 3hk1A1 LYS 105 HB3 -0.04 -0.04 0.18 -0.04 1.79 1.85 3hk1A1 LYS 105 HG2 -0.02 -0.00 -0.32 -0.04 1.46 1.08 3hk1A1 LYS 105 HG3 -0.02 0.04 -0.12 -0.04 1.46 1.31 3hk1A1 LYS 105 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 3hk1A1 LYS 105 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 3hk1A1 LYS 105 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.85 3hk1A1 LYS 105 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 3hk1A1 ARG 106 H -0.11 0.86 0.35 -0.55 8.46 9.00 3hk1A1 ARG 106 HA -0.07 0.28 1.03 -0.75 4.34 4.83 3hk1A1 ARG 106 HB2 -0.33 -0.05 0.18 -0.04 1.90 1.66 3hk1A1 ARG 106 HB3 -0.15 0.03 -0.03 -0.04 1.80 1.61 3hk1A1 ARG 106 HG2 -0.17 0.02 -0.14 -0.04 1.67 1.35 3hk1A1 ARG 106 HG3 -0.14 -0.05 -0.32 -0.04 1.67 1.11 3hk1A1 ARG 106 HD2 -0.20 -0.02 -0.11 -0.04 3.22 2.85 3hk1A1 ARG 106 HD3 -0.22 0.03 -0.11 -0.04 3.22 2.88 3hk1A1 LYS 107 H 0.01 0.69 0.31 -0.55 8.42 8.88 3hk1A1 LYS 107 HA 0.26 0.16 1.01 -0.75 4.32 5.00 3hk1A1 LYS 107 HB2 0.04 0.07 0.04 -0.04 1.87 1.98 3hk1A1 LYS 107 HB3 0.04 -0.04 -0.17 -0.04 1.79 1.59 3hk1A1 LYS 107 HG2 -0.00 0.10 -0.01 -0.04 1.46 1.51 3hk1A1 LYS 107 HG3 -0.01 -0.04 -0.26 -0.04 1.46 1.11 3hk1A1 LYS 107 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 3hk1A1 LYS 107 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.53 3hk1A1 LYS 107 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 3hk1A1 LYS 107 HE3 -0.01 -0.03 -0.12 -0.04 2.99 2.79 3hk1A1 ARG 108 H -0.06 0.20 0.16 -0.55 8.46 8.21 3hk1A1 ARG 108 HA -0.19 0.33 0.97 -0.75 4.34 4.70 3hk1A1 ARG 108 HB2 -0.23 -0.06 0.14 -0.04 1.90 1.71 3hk1A1 ARG 108 HB3 -0.17 0.08 0.03 -0.04 1.80 1.70 3hk1A1 ARG 108 HG2 -1.22 -0.10 -0.16 -0.04 1.67 0.16 3hk1A1 ARG 108 HG3 -0.59 -0.02 -0.11 -0.04 1.67 0.90 3hk1A1 ARG 108 HD2 -0.57 -0.10 -0.15 -0.04 3.22 2.36 3hk1A1 ARG 108 HD3 -0.43 0.25 -0.13 -0.04 3.22 2.87 3hk1A1 ASP 109 H -0.05 0.69 0.09 -0.55 8.40 8.58 3hk1A1 ASP 109 HA -0.02 0.08 0.71 -0.75 4.63 4.65 3hk1A1 ASP 109 HB2 -0.02 0.03 -0.25 -0.04 2.71 2.43 3hk1A1 ASP 109 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 3hk1A1 GLY 110 H -0.00 0.14 0.07 -0.55 8.43 8.09 3hk1A1 GLY 110 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 3hk1A1 GLY 110 HA3 0.02 0.01 0.55 -0.51 4.01 4.08 3hk1A1 ASP 111 H 0.04 0.11 0.21 -0.55 8.40 8.21 3hk1A1 ASP 111 HA 0.11 0.18 0.63 -0.75 4.63 4.79 3hk1A1 ASP 111 HB2 0.08 0.00 0.24 -0.04 2.71 2.98 3hk1A1 ASP 111 HB3 0.05 -0.03 0.12 -0.04 2.70 2.80 3hk1A1 LYS 112 H 0.06 0.40 -0.49 -0.55 8.42 7.84 3hk1A1 LYS 112 HA 0.20 0.28 1.05 -0.75 4.32 5.10 3hk1A1 LYS 112 HB2 0.02 0.04 0.05 -0.04 1.87 1.95 3hk1A1 LYS 112 HB3 0.04 0.00 -0.01 -0.04 1.79 1.78 3hk1A1 LYS 112 HG2 0.05 -0.09 -0.04 -0.04 1.46 1.33 3hk1A1 LYS 112 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.35 3hk1A1 LYS 112 HD2 0.10 0.16 -0.11 -0.04 1.69 1.81 3hk1A1 LYS 112 HD3 0.11 0.03 -0.28 -0.04 1.68 1.50 3hk1A1 LYS 112 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 3hk1A1 LYS 112 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 3hk1A1 LEU 113 H -0.01 0.63 0.28 -0.55 8.37 8.72 3hk1A1 LEU 113 HA -0.33 0.29 0.88 -0.75 4.35 4.43 3hk1A1 LEU 113 HB2 -1.90 0.05 -0.03 -0.04 1.64 -0.28 3hk1A1 LEU 113 HB3 -0.59 -0.11 0.12 -0.04 1.64 1.01 3hk1A1 LEU 113 HG -0.47 0.04 -0.10 -0.04 1.64 1.07 3hk1A1 LEU 113 HD13 -1.24 0.00 -0.11 -0.04 0.93 -0.46 3hk1A1 LEU 113 HD23 -0.28 -0.01 -0.29 -0.04 0.89 0.28 3hk1A1 VAL 114 H -0.08 0.77 0.25 -0.55 8.24 8.62 3hk1A1 VAL 114 HA 0.00 0.11 0.87 -0.75 4.13 4.35 3hk1A1 VAL 114 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 3hk1A1 VAL 114 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 3hk1A1 VAL 114 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.73 3hk1A1 VAL 115 H 0.01 0.78 0.37 -0.55 8.24 8.86 3hk1A1 VAL 115 HA -0.06 0.39 1.15 -0.75 4.13 4.85 3hk1A1 VAL 115 HB 0.02 -0.03 0.21 -0.04 2.12 2.28 3hk1A1 VAL 115 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.63 3hk1A1 VAL 115 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 3hk1A1 GLU 116 H -0.06 0.66 0.34 -0.55 8.60 8.99 3hk1A1 GLU 116 HA -0.08 0.35 1.13 -0.75 4.29 4.92 3hk1A1 GLU 116 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.12 3hk1A1 GLU 116 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 3hk1A1 GLU 116 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.18 3hk1A1 GLU 116 HG3 -0.03 -0.06 -0.35 -0.04 2.34 1.85 3hk1A1 CYS 117 H -0.21 0.62 0.36 -0.55 8.50 8.72 3hk1A1 CYS 117 HA -0.18 0.32 1.17 -0.75 4.58 5.13 3hk1A1 CYS 117 HB2 -1.06 -0.09 0.15 -0.04 2.97 1.93 3hk1A1 CYS 117 HB3 -0.97 0.01 -0.01 -0.04 2.97 1.96 3hk1A1 VAL 118 H 0.01 0.70 0.40 -0.55 8.24 8.81 3hk1A1 VAL 118 HA 0.11 0.40 1.14 -0.75 4.13 5.03 3hk1A1 VAL 118 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 3hk1A1 VAL 118 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.71 3hk1A1 VAL 118 HG23 -0.00 0.02 -0.28 -0.04 0.95 0.64 3hk1A1 MET 119 H 0.25 0.72 0.27 -0.55 8.47 9.16 3hk1A1 MET 119 HA 0.13 0.11 0.70 -0.75 4.52 4.71 3hk1A1 MET 119 HB2 0.21 -0.02 0.01 -0.04 2.15 2.31 3hk1A1 MET 119 HB3 0.06 0.01 0.08 -0.04 2.03 2.13 3hk1A1 MET 119 HG2 0.04 -0.01 -0.16 -0.04 2.63 2.47 3hk1A1 MET 119 HG3 0.09 0.24 0.25 -0.04 2.56 3.10 3hk1A1 MET 119 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.01 3hk1A1 LYS 120 H 0.04 0.21 0.13 -0.55 8.42 8.25 3hk1A1 LYS 120 HA 0.02 0.04 0.35 -0.75 4.32 3.97 3hk1A1 LYS 120 HB2 0.01 0.11 -0.04 -0.04 1.87 1.91 3hk1A1 LYS 120 HB3 0.00 0.02 0.21 -0.04 1.79 1.98 3hk1A1 LYS 120 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 3hk1A1 LYS 120 HG3 -0.02 0.06 0.03 -0.04 1.46 1.48 3hk1A1 LYS 120 HD2 -0.01 -0.04 0.11 -0.04 1.69 1.71 3hk1A1 LYS 120 HD3 -0.04 0.03 0.08 -0.04 1.68 1.70 3hk1A1 LYS 120 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 3hk1A1 LYS 120 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 3hk1A1 GLY 121 H 0.05 0.03 -0.32 -0.55 8.43 7.64 3hk1A1 GLY 121 HA2 0.03 -0.03 0.20 -0.51 4.01 3.71 3hk1A1 GLY 121 HA3 0.03 0.09 0.29 -0.51 4.01 3.90 3hk1A1 VAL 122 H 0.07 0.65 -0.42 -0.55 8.24 7.99 3hk1A1 VAL 122 HA 0.07 0.11 0.88 -0.75 4.13 4.44 3hk1A1 VAL 122 HB 0.11 0.03 0.17 -0.04 2.12 2.39 3hk1A1 VAL 122 HG13 0.11 0.01 -0.28 -0.04 0.97 0.77 3hk1A1 VAL 122 HG23 0.04 0.04 0.00 -0.04 0.95 0.99 3hk1A1 THR 123 H 0.07 0.20 0.11 -0.55 8.28 8.11 3hk1A1 THR 123 HA 0.05 0.39 1.20 -0.75 4.39 5.28 3hk1A1 THR 123 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 3hk1A1 THR 123 HG23 -0.02 -0.00 -0.26 -0.04 1.22 0.90 3hk1A1 SER 124 H -0.14 0.65 0.38 -0.55 8.46 8.81 3hk1A1 SER 124 HA 0.04 0.26 0.94 -0.75 4.49 4.97 3hk1A1 SER 124 HB2 0.20 0.01 -0.09 -0.04 3.95 4.02 3hk1A1 SER 124 HB3 -0.19 -0.05 0.12 -0.04 3.93 3.77 3hk1A1 THR 125 H -0.02 0.51 0.30 -0.55 8.28 8.52 3hk1A1 THR 125 HA -0.07 0.34 1.08 -0.75 4.39 4.99 3hk1A1 THR 125 HB -0.03 -0.07 0.10 -0.04 4.32 4.29 3hk1A1 THR 125 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 3hk1A1 ARG 126 H -0.07 0.80 0.34 -0.55 8.46 8.98 3hk1A1 ARG 126 HA -0.14 0.27 1.11 -0.75 4.34 4.82 3hk1A1 ARG 126 HB2 -0.10 -0.01 0.14 -0.04 1.90 1.89 3hk1A1 ARG 126 HB3 -0.19 0.07 0.07 -0.04 1.80 1.71 3hk1A1 ARG 126 HG2 -0.35 0.05 0.12 -0.04 1.67 1.45 3hk1A1 ARG 126 HG3 -0.27 -0.12 -0.38 -0.04 1.67 0.85 3hk1A1 ARG 126 HD2 -1.56 -0.07 -0.09 -0.04 3.22 1.46 3hk1A1 ARG 126 HD3 -0.51 -0.01 -0.10 -0.04 3.22 2.56 3hk1A1 VAL 127 H -0.12 0.48 0.34 -0.55 8.24 8.38 3hk1A1 VAL 127 HA 0.05 0.23 1.07 -0.75 4.13 4.73 3hk1A1 VAL 127 HB -0.04 -0.07 0.11 -0.04 2.12 2.08 3hk1A1 VAL 127 HG13 0.02 0.01 -0.12 -0.04 0.97 0.85 3hk1A1 VAL 127 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 3hk1A1 TYR 128 H 0.20 0.79 0.45 -0.55 8.29 9.17 3hk1A1 TYR 128 HA 0.08 0.23 1.05 -0.75 4.56 5.16 3hk1A1 TYR 128 HB2 -0.04 0.01 0.10 -0.04 3.06 3.09 3hk1A1 TYR 128 HB3 0.29 -0.01 -0.08 -0.04 2.98 3.14 3hk1A1 TYR 128 HD2 0.04 0.05 -0.45 -0.04 7.15 6.75 3hk1A1 TYR 128 HE2 -0.03 0.02 -0.22 -0.04 6.85 6.58 3hk1A1 GLU 129 H 0.27 0.59 0.35 -0.55 8.60 9.26 3hk1A1 GLU 129 HA 0.45 0.23 0.87 -0.75 4.29 5.09 3hk1A1 GLU 129 HB2 0.13 0.02 0.20 -0.04 2.09 2.39 3hk1A1 GLU 129 HB3 0.13 -0.05 -0.01 -0.04 1.99 2.02 3hk1A1 GLU 129 HG2 0.10 0.01 0.02 -0.04 2.34 2.43 3hk1A1 GLU 129 HG3 0.07 0.19 -0.20 -0.04 2.34 2.37 3hk1A1 ARG 130 H 0.05 0.19 0.22 -0.55 8.46 8.37 3hk1A1 ARG 130 HA -0.55 0.14 0.58 -0.75 4.34 3.76 3hk1A1 ARG 130 HB2 -0.19 -0.05 0.20 -0.04 1.90 1.82 3hk1A1 ARG 130 HB3 -0.32 0.09 0.09 -0.04 1.80 1.61 3hk1A1 ARG 130 HG2 -1.50 0.04 0.05 -0.04 1.67 0.21 3hk1A1 ARG 130 HG3 -0.63 0.01 0.09 -0.04 1.67 1.10 3hk1A1 ARG 130 HD2 -0.23 -0.05 0.06 -0.04 3.22 2.96 3hk1A1 ARG 130 HD3 -0.41 -0.02 0.07 -0.04 3.22 2.82 3hk1A1 ALA 131 H -0.22 0.61 0.31 -0.55 8.40 8.55 3hk1A1 ALA 131 HA -0.02 0.13 0.29 -0.75 4.34 3.98 3hk1A1 ALA 131 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30