============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 25.413 -2.219 -7.491 -99.200 -91.000 PHE 19 1.000 6.812 -2.120 6.077 -99.200 -91.000 PHE 25 1.000 -7.759 -8.044 1.369 -99.200 -91.000 HIS 27 0.900 -5.638 -9.124 -3.506 -99.200 -91.000 TYR 60 0.840 4.591 8.975 0.867 -99.200 -91.000 HIS 77 0.900 0.659 -3.336 -11.486 -99.200 -91.000 PHE 83 1.000 4.422 -11.477 2.043 -99.200 -91.000 TYR 93 0.840 4.838 3.438 7.660 -99.200 -91.000 TYR 94 0.840 -3.804 -0.182 7.224 -99.200 -91.000 TYR 98 0.840 0.206 -12.373 -5.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh3A16 ALA 1 HA 0.03 0.00 0.13 -0.75 4.34 3.75 1jh3A16 ALA 1 HB3 0.03 -0.02 -0.16 -0.04 1.41 1.21 1jh3A16 LEU 2 H 0.05 0.26 -0.19 -0.55 8.37 7.95 1jh3A16 LEU 2 HA 0.08 0.05 0.34 -0.75 4.35 4.06 1jh3A16 LEU 2 HB2 0.05 0.11 0.00 -0.04 1.64 1.76 1jh3A16 LEU 2 HB3 0.04 0.00 0.05 -0.04 1.64 1.70 1jh3A16 LEU 2 HG 0.04 -0.05 -0.04 -0.04 1.64 1.55 1jh3A16 LEU 2 HD13 0.06 -0.02 -0.41 -0.04 0.93 0.52 1jh3A16 LEU 2 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1jh3A16 PHE 3 H 0.21 0.17 0.01 -0.55 8.34 8.18 1jh3A16 PHE 3 HA 0.01 0.07 0.22 -0.75 4.62 4.16 1jh3A16 PHE 3 HB2 0.00 0.03 0.08 -0.04 3.15 3.22 1jh3A16 PHE 3 HB3 0.01 -0.02 0.09 -0.04 3.06 3.10 1jh3A16 PHE 3 HD2 0.00 0.01 -0.12 -0.04 7.28 7.14 1jh3A16 PHE 3 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1jh3A16 PHE 3 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1jh3A16 SER 4 H 0.20 0.11 -0.23 -0.55 8.46 7.99 1jh3A16 SER 4 HA 0.00 0.11 0.47 -0.75 4.49 4.33 1jh3A16 SER 4 HB2 0.20 -0.06 0.06 -0.04 3.95 4.11 1jh3A16 SER 4 HB3 0.06 0.00 0.05 -0.04 3.93 4.00 1jh3A16 GLY 5 H 0.02 0.37 0.07 -0.55 8.43 8.34 1jh3A16 GLY 5 HA2 0.03 0.04 0.28 -0.51 4.01 3.84 1jh3A16 GLY 5 HA3 0.04 0.05 0.59 -0.51 4.01 4.18 1jh3A16 ASP 6 H 0.03 0.10 0.09 -0.55 8.40 8.07 1jh3A16 ASP 6 HA 0.02 0.15 0.24 -0.75 4.63 4.28 1jh3A16 ASP 6 HB2 0.03 -0.04 -0.04 -0.04 2.71 2.62 1jh3A16 ASP 6 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1jh3A16 ILE 7 H 0.02 0.20 0.14 -0.55 8.25 8.06 1jh3A16 ILE 7 HA 0.02 0.10 0.58 -0.75 4.18 4.12 1jh3A16 ILE 7 HB 0.02 -0.11 0.09 -0.04 1.89 1.85 1jh3A16 ILE 7 HG12 0.01 0.02 0.05 -0.04 1.49 1.53 1jh3A16 ILE 7 HG13 0.02 0.09 0.12 -0.04 1.21 1.39 1jh3A16 ILE 7 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1jh3A16 ILE 7 HD13 0.03 0.00 0.09 -0.04 0.88 0.97 1jh3A16 ALA 8 H 0.03 0.44 0.23 -0.55 8.40 8.55 1jh3A16 ALA 8 HA 0.04 0.13 0.46 -0.75 4.34 4.22 1jh3A16 ALA 8 HB3 0.04 0.01 -0.15 -0.04 1.41 1.27 1jh3A16 ASN 9 H 0.03 0.04 -0.24 -0.55 8.53 7.81 1jh3A16 ASN 9 HA 0.02 0.14 0.50 -0.75 4.76 4.67 1jh3A16 ASN 9 HB2 0.02 -0.03 0.01 -0.04 2.88 2.83 1jh3A16 ASN 9 HB3 0.02 0.07 -0.01 -0.04 2.79 2.82 1jh3A16 ASN 9 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1jh3A16 ASN 9 HD22 -0.00 0.07 -0.02 -0.04 7.74 7.75 1jh3A16 LEU 10 H 0.04 0.05 -0.53 -0.55 8.37 7.38 1jh3A16 LEU 10 HA 0.09 0.15 0.60 -0.75 4.35 4.43 1jh3A16 LEU 10 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 1jh3A16 LEU 10 HB3 0.05 -0.06 0.13 -0.04 1.64 1.72 1jh3A16 LEU 10 HG 0.01 -0.05 0.02 -0.04 1.64 1.57 1jh3A16 LEU 10 HD13 0.02 0.06 0.01 -0.04 0.93 0.98 1jh3A16 LEU 10 HD23 0.04 0.02 -0.22 -0.04 0.89 0.69 1jh3A16 THR 11 H 0.03 0.35 -0.47 -0.55 8.28 7.64 1jh3A16 THR 11 HA 0.05 0.16 0.63 -0.75 4.39 4.48 1jh3A16 THR 11 HB 0.01 -0.26 -0.03 -0.04 4.32 4.00 1jh3A16 THR 11 HG23 0.03 0.01 0.09 -0.04 1.22 1.31 1jh3A16 ALA 12 H 0.05 0.22 0.12 -0.55 8.40 8.24 1jh3A16 ALA 12 HA -0.24 0.12 0.31 -0.75 4.34 3.78 1jh3A16 ALA 12 HB3 0.17 0.04 0.09 -0.04 1.41 1.67 1jh3A16 ALA 13 H -0.03 0.11 0.01 -0.55 8.40 7.95 1jh3A16 ALA 13 HA -0.09 0.12 0.44 -0.75 4.34 4.06 1jh3A16 ALA 13 HB3 -0.02 0.04 0.06 -0.04 1.41 1.44 1jh3A16 GLU 14 H -0.05 -0.04 -0.67 -0.55 8.60 7.30 1jh3A16 GLU 14 HA -0.07 0.11 0.26 -0.75 4.29 3.84 1jh3A16 GLU 14 HB2 -0.01 -0.14 0.02 -0.04 2.09 1.92 1jh3A16 GLU 14 HB3 0.01 0.07 0.05 -0.04 1.99 2.09 1jh3A16 GLU 14 HG2 -0.00 0.21 0.10 -0.04 2.34 2.61 1jh3A16 GLU 14 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 1jh3A16 ILE 15 H -0.06 0.52 -0.16 -0.55 8.25 8.00 1jh3A16 ILE 15 HA 0.29 0.09 0.54 -0.75 4.18 4.35 1jh3A16 ILE 15 HB -0.19 0.07 0.10 -0.04 1.89 1.84 1jh3A16 ILE 15 HG12 0.22 0.02 -0.02 -0.04 1.49 1.66 1jh3A16 ILE 15 HG13 0.12 -0.03 -0.06 -0.04 1.21 1.20 1jh3A16 ILE 15 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1jh3A16 ILE 15 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 1jh3A16 GLU 16 H -0.26 0.62 -0.05 -0.55 8.60 8.37 1jh3A16 GLU 16 HA -0.10 0.04 0.35 -0.75 4.29 3.82 1jh3A16 GLU 16 HB2 -0.15 0.02 0.21 -0.04 2.09 2.13 1jh3A16 GLU 16 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 1jh3A16 GLU 16 HG2 -0.50 -0.02 0.03 -0.04 2.34 1.81 1jh3A16 GLU 16 HG3 -0.16 -0.06 -0.03 -0.04 2.34 2.06 1jh3A16 GLN 17 H -0.11 0.57 -0.12 -0.55 8.47 8.27 1jh3A16 GLN 17 HA -0.08 0.07 0.38 -0.75 4.36 3.97 1jh3A16 GLN 17 HB2 -0.10 0.04 0.00 -0.04 2.15 2.06 1jh3A16 GLN 17 HB3 -0.08 -0.02 0.09 -0.04 2.02 1.98 1jh3A16 GLN 17 HG2 -0.06 0.14 0.09 -0.04 2.40 2.53 1jh3A16 GLN 17 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 1jh3A16 GLN 17 HE21 -0.04 -0.04 0.04 -0.04 6.97 6.89 1jh3A16 GLN 17 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1jh3A16 GLY 18 H -0.23 0.16 -0.61 -0.55 8.43 7.20 1jh3A16 GLY 18 HA2 -0.45 -0.02 0.48 -0.51 4.01 3.51 1jh3A16 GLY 18 HA3 -0.89 0.09 0.38 -0.51 4.01 3.09 1jh3A16 PHE 19 H -0.21 0.63 -0.05 -0.55 8.34 8.15 1jh3A16 PHE 19 HA 0.05 0.14 0.73 -0.75 4.62 4.79 1jh3A16 PHE 19 HB2 0.02 0.03 0.07 -0.04 3.15 3.23 1jh3A16 PHE 19 HB3 0.07 0.17 0.13 -0.04 3.06 3.39 1jh3A16 PHE 19 HD2 0.12 0.01 0.04 -0.04 7.28 7.40 1jh3A16 PHE 19 HE2 -0.03 -0.05 -0.04 -0.04 7.38 7.23 1jh3A16 PHE 19 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1jh3A16 LYS 20 H -0.06 0.32 -0.08 -0.55 8.42 8.05 1jh3A16 LYS 20 HA 0.02 0.14 0.47 -0.75 4.32 4.20 1jh3A16 LYS 20 HB2 -0.05 0.08 0.14 -0.04 1.87 2.00 1jh3A16 LYS 20 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1jh3A16 LYS 20 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1jh3A16 LYS 20 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 1jh3A16 LYS 20 HD2 -0.03 -0.00 -0.17 -0.04 1.69 1.44 1jh3A16 LYS 20 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1jh3A16 LYS 20 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jh3A16 LYS 20 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1jh3A16 ASP 21 H 0.00 0.22 -0.95 -0.55 8.40 7.14 1jh3A16 ASP 21 HA -0.05 0.05 0.69 -0.75 4.63 4.56 1jh3A16 ASP 21 HB2 -0.06 -0.00 0.07 -0.04 2.71 2.68 1jh3A16 ASP 21 HB3 -0.04 0.04 0.09 -0.04 2.70 2.75 1jh3A16 VAL 22 H -0.01 0.55 0.20 -0.55 8.24 8.44 1jh3A16 VAL 22 HA -0.10 0.12 0.78 -0.75 4.13 4.18 1jh3A16 VAL 22 HB -0.28 0.12 0.00 -0.04 2.12 1.93 1jh3A16 VAL 22 HG13 -0.65 -0.03 -0.04 -0.04 0.97 0.22 1jh3A16 VAL 22 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.63 1jh3A16 PRO 23 HA 0.08 0.09 0.63 -0.51 4.44 4.73 1jh3A16 PRO 23 HB2 0.12 0.07 0.16 -0.04 2.28 2.59 1jh3A16 PRO 23 HB3 0.08 -0.01 0.14 -0.04 2.02 2.19 1jh3A16 PRO 23 HG2 0.25 0.09 0.01 -0.04 2.03 2.34 1jh3A16 PRO 23 HG3 0.11 0.02 0.08 -0.04 2.03 2.20 1jh3A16 PRO 23 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1jh3A16 PRO 23 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1jh3A16 SER 24 H 0.13 0.10 0.18 -0.55 8.46 8.32 1jh3A16 SER 24 HA 0.20 0.21 0.97 -0.75 4.49 5.12 1jh3A16 SER 24 HB2 0.16 -0.03 -0.01 -0.04 3.95 4.03 1jh3A16 SER 24 HB3 0.14 0.03 -0.10 -0.04 3.93 3.96 1jh3A16 PHE 25 H 0.19 0.47 0.37 -0.55 8.34 8.81 1jh3A16 PHE 25 HA 0.01 0.13 0.47 -0.75 4.62 4.47 1jh3A16 PHE 25 HB2 -0.04 0.19 0.05 -0.04 3.15 3.31 1jh3A16 PHE 25 HB3 -0.08 -0.04 0.10 -0.04 3.06 3.00 1jh3A16 PHE 25 HD2 -0.16 0.02 -0.06 -0.04 7.28 7.04 1jh3A16 PHE 25 HE2 -0.15 -0.04 -0.09 -0.04 7.38 7.07 1jh3A16 PHE 25 HZ 0.03 -0.06 -0.09 -0.04 7.32 7.16 1jh3A16 VAL 26 H -0.76 0.30 0.10 -0.55 8.24 7.32 1jh3A16 VAL 26 HA -0.32 0.30 0.79 -0.75 4.13 4.14 1jh3A16 VAL 26 HB -0.10 0.00 -0.28 -0.04 2.12 1.71 1jh3A16 VAL 26 HG13 -0.12 0.00 -0.08 -0.04 0.97 0.73 1jh3A16 VAL 26 HG23 -0.05 -0.01 -0.40 -0.04 0.95 0.45 1jh3A16 HIS 27 H -0.08 0.50 0.34 -0.55 8.41 8.62 1jh3A16 HIS 27 HA -0.28 0.26 0.88 -0.75 4.63 4.75 1jh3A16 HIS 27 HB2 0.03 -0.03 0.15 -0.04 3.26 3.38 1jh3A16 HIS 27 HB3 -0.03 0.08 0.01 -0.04 3.20 3.22 1jh3A16 HIS 27 HD2 0.01 -0.06 0.26 -0.04 6.97 7.13 1jh3A16 HIS 27 HE1 0.07 0.03 -0.14 -0.04 7.75 7.66 1jh3A16 GLU 28 H 0.05 0.21 0.15 -0.55 8.60 8.47 1jh3A16 GLU 28 HA -0.03 0.19 0.21 -0.75 4.29 3.91 1jh3A16 GLU 28 HB2 -0.01 0.04 0.12 -0.04 2.09 2.19 1jh3A16 GLU 28 HB3 -0.03 0.04 0.17 -0.04 1.99 2.13 1jh3A16 GLU 28 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1jh3A16 GLU 28 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 1jh3A16 GLY 29 H -0.12 -0.01 -0.64 -0.55 8.43 7.11 1jh3A16 GLY 29 HA2 -0.06 -0.05 0.25 -0.51 4.01 3.64 1jh3A16 GLY 29 HA3 -0.14 0.11 0.62 -0.51 4.01 4.09 1jh3A16 GLY 30 H -0.08 0.02 0.02 -0.55 8.43 7.85 1jh3A16 GLY 30 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.81 1jh3A16 GLY 30 HA3 -0.05 0.22 0.65 -0.51 4.01 4.31 1jh3A16 ASP 31 H 0.01 0.13 0.08 -0.55 8.40 8.07 1jh3A16 ASP 31 HA 0.03 -0.03 0.55 -0.75 4.63 4.42 1jh3A16 ASP 31 HB2 0.04 0.00 -0.02 -0.04 2.71 2.69 1jh3A16 ASP 31 HB3 0.09 -0.04 0.07 -0.04 2.70 2.78 1jh3A16 VAL 32 H -0.00 0.09 0.06 -0.55 8.24 7.83 1jh3A16 VAL 32 HA 0.01 0.21 0.74 -0.75 4.13 4.33 1jh3A16 VAL 32 HB 0.11 -0.06 -0.10 -0.04 2.12 2.03 1jh3A16 VAL 32 HG13 0.19 0.01 -0.19 -0.04 0.97 0.94 1jh3A16 VAL 32 HG23 -0.05 0.03 -0.38 -0.04 0.95 0.52 1jh3A16 PRO 33 HA -0.05 0.13 0.40 -0.51 4.44 4.41 1jh3A16 PRO 33 HB2 -0.01 -0.09 -0.07 -0.04 2.28 2.06 1jh3A16 PRO 33 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1jh3A16 PRO 33 HG2 -0.00 0.08 0.03 -0.04 2.03 2.10 1jh3A16 PRO 33 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 1jh3A16 PRO 33 HD2 0.02 0.11 0.16 -0.04 3.68 3.92 1jh3A16 PRO 33 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 1jh3A16 LEU 34 H -0.07 0.47 0.30 -0.55 8.37 8.53 1jh3A16 LEU 34 HA -0.04 0.12 0.44 -0.75 4.35 4.11 1jh3A16 LEU 34 HB2 -0.04 0.03 -0.00 -0.04 1.64 1.59 1jh3A16 LEU 34 HB3 -0.05 0.09 0.07 -0.04 1.64 1.71 1jh3A16 LEU 34 HG -0.05 0.24 0.06 -0.04 1.64 1.86 1jh3A16 LEU 34 HD13 -0.04 -0.07 -0.08 -0.04 0.93 0.71 1jh3A16 LEU 34 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.62 1jh3A16 VAL 35 H -0.04 0.12 -0.26 -0.55 8.24 7.51 1jh3A16 VAL 35 HA -0.05 0.14 0.20 -0.75 4.13 3.67 1jh3A16 VAL 35 HB -0.03 0.03 0.01 -0.04 2.12 2.09 1jh3A16 VAL 35 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1jh3A16 VAL 35 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 1jh3A16 GLU 36 H -0.03 0.35 -0.82 -0.55 8.60 7.55 1jh3A16 GLU 36 HA -0.05 0.16 0.77 -0.75 4.29 4.42 1jh3A16 GLU 36 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.96 1jh3A16 GLU 36 HB3 0.01 0.10 0.06 -0.04 1.99 2.12 1jh3A16 GLU 36 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1jh3A16 GLU 36 HG3 0.05 0.02 -0.12 -0.04 2.34 2.25 1jh3A16 LEU 37 H -0.02 0.52 0.07 -0.55 8.37 8.39 1jh3A16 LEU 37 HA -0.08 0.02 0.18 -0.75 4.35 3.71 1jh3A16 LEU 37 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1jh3A16 LEU 37 HB3 0.12 0.00 -0.05 -0.04 1.64 1.67 1jh3A16 LEU 37 HG -0.03 0.06 0.14 -0.04 1.64 1.77 1jh3A16 LEU 37 HD13 -0.05 -0.01 -0.26 -0.04 0.93 0.57 1jh3A16 LEU 37 HD23 0.03 0.00 -0.16 -0.04 0.89 0.71 1jh3A16 LEU 38 H -0.10 0.44 -0.23 -0.55 8.37 7.93 1jh3A16 LEU 38 HA -0.21 0.15 0.44 -0.75 4.35 3.98 1jh3A16 LEU 38 HB2 -0.14 0.01 -0.05 -0.04 1.64 1.42 1jh3A16 LEU 38 HB3 -0.10 0.18 -0.01 -0.04 1.64 1.67 1jh3A16 LEU 38 HG -0.08 0.10 -0.24 -0.04 1.64 1.38 1jh3A16 LEU 38 HD13 -0.08 0.03 -0.21 -0.04 0.93 0.63 1jh3A16 LEU 38 HD23 -0.11 -0.03 -0.37 -0.04 0.89 0.35 1jh3A16 VAL 39 H -0.15 0.14 -0.49 -0.55 8.24 7.19 1jh3A16 VAL 39 HA -0.14 0.07 0.18 -0.75 4.13 3.49 1jh3A16 VAL 39 HB -0.10 -0.01 -0.08 -0.04 2.12 1.89 1jh3A16 VAL 39 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.85 1jh3A16 VAL 39 HG23 -0.07 0.07 -0.03 -0.04 0.95 0.88 1jh3A16 SER 40 H -0.25 0.58 -0.05 -0.55 8.46 8.19 1jh3A16 SER 40 HA -0.27 0.06 0.46 -0.75 4.49 3.98 1jh3A16 SER 40 HB2 -0.35 0.09 0.05 -0.04 3.95 3.70 1jh3A16 SER 40 HB3 -0.88 -0.00 -0.05 -0.04 3.93 2.96 1jh3A16 ALA 41 H -0.63 0.41 -0.36 -0.55 8.40 7.28 1jh3A16 ALA 41 HA -0.66 0.07 0.27 -0.75 4.34 3.26 1jh3A16 ALA 41 HB3 -0.28 -0.03 0.02 -0.04 1.41 1.08 1jh3A16 GLY 42 H -0.31 0.27 -0.51 -0.55 8.43 7.33 1jh3A16 GLY 42 HA2 -0.17 0.00 0.10 -0.51 4.01 3.43 1jh3A16 GLY 42 HA3 -0.16 0.11 0.27 -0.51 4.01 3.71 1jh3A16 ILE 43 H -0.35 0.48 -0.04 -0.55 8.25 7.80 1jh3A16 ILE 43 HA -0.65 0.11 0.41 -0.75 4.18 3.30 1jh3A16 ILE 43 HB -0.27 -0.03 0.05 -0.04 1.89 1.60 1jh3A16 ILE 43 HG12 -0.25 -0.07 -0.07 -0.04 1.49 1.06 1jh3A16 ILE 43 HG13 -0.48 0.01 -0.05 -0.04 1.21 0.65 1jh3A16 ILE 43 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.67 1jh3A16 ILE 43 HD13 -0.80 0.01 -0.32 -0.04 0.88 -0.27 1jh3A16 SER 44 H -0.16 0.16 -0.30 -0.55 8.46 7.61 1jh3A16 SER 44 HA -0.06 0.18 0.21 -0.75 4.49 4.07 1jh3A16 SER 44 HB2 -0.06 -0.05 -0.16 -0.04 3.95 3.63 1jh3A16 SER 44 HB3 -0.04 -0.17 -0.17 -0.04 3.93 3.51 1jh3A16 PRO 45 HA -0.09 0.15 0.35 -0.51 4.44 4.34 1jh3A16 PRO 45 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 1jh3A16 PRO 45 HB3 -0.08 0.18 0.08 -0.04 2.02 2.15 1jh3A16 PRO 45 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.90 1jh3A16 PRO 45 HG3 -0.04 0.11 0.01 -0.04 2.03 2.06 1jh3A16 PRO 45 HD2 -0.04 0.07 0.07 -0.04 3.68 3.74 1jh3A16 PRO 45 HD3 -0.07 0.28 -0.11 -0.04 3.65 3.71 1jh3A16 SER 46 H -0.04 0.12 -0.44 -0.55 8.46 7.55 1jh3A16 SER 46 HA -0.03 0.15 0.57 -0.75 4.49 4.44 1jh3A16 SER 46 HB2 -0.02 0.12 0.07 -0.04 3.95 4.07 1jh3A16 SER 46 HB3 -0.02 -0.03 0.15 -0.04 3.93 3.98 1jh3A16 LYS 47 H -0.03 0.32 0.21 -0.55 8.42 8.37 1jh3A16 LYS 47 HA -0.04 0.12 0.12 -0.75 4.32 3.76 1jh3A16 LYS 47 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.96 1jh3A16 LYS 47 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 1jh3A16 LYS 47 HG2 -0.02 0.01 0.06 -0.04 1.46 1.46 1jh3A16 LYS 47 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 1jh3A16 LYS 47 HD2 -0.04 0.14 0.06 -0.04 1.69 1.81 1jh3A16 LYS 47 HD3 -0.03 -0.02 0.12 -0.04 1.68 1.71 1jh3A16 LYS 47 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1jh3A16 LYS 47 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 1jh3A16 ARG 48 H -0.02 0.09 -0.24 -0.55 8.46 7.74 1jh3A16 ARG 48 HA -0.02 0.10 0.58 -0.75 4.34 4.25 1jh3A16 ARG 48 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 1jh3A16 ARG 48 HB3 -0.01 0.01 0.04 -0.04 1.80 1.79 1jh3A16 ARG 48 HG2 -0.01 0.01 0.04 -0.04 1.67 1.66 1jh3A16 ARG 48 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 1jh3A16 ARG 48 HD2 -0.01 0.02 -0.32 -0.04 3.22 2.87 1jh3A16 ARG 48 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1jh3A16 GLN 49 H -0.02 0.21 -0.11 -0.55 8.47 8.00 1jh3A16 GLN 49 HA -0.02 0.06 0.45 -0.75 4.36 4.09 1jh3A16 GLN 49 HB2 -0.02 -0.06 0.14 -0.04 2.15 2.16 1jh3A16 GLN 49 HB3 -0.03 0.01 -0.00 -0.04 2.02 1.95 1jh3A16 GLN 49 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1jh3A16 GLN 49 HG3 -0.01 0.02 0.02 -0.04 2.39 2.37 1jh3A16 GLN 49 HE21 -0.02 -0.11 0.07 -0.04 6.97 6.87 1jh3A16 GLN 49 HE22 -0.01 0.05 -0.09 -0.04 7.69 7.59 1jh3A16 ALA 50 H -0.04 0.67 -0.23 -0.55 8.40 8.25 1jh3A16 ALA 50 HA -0.05 0.04 0.21 -0.75 4.34 3.78 1jh3A16 ALA 50 HB3 -0.05 0.03 -0.13 -0.04 1.41 1.22 1jh3A16 ARG 51 H -0.03 0.52 -0.27 -0.55 8.46 8.12 1jh3A16 ARG 51 HA -0.03 -0.01 0.51 -0.75 4.34 4.05 1jh3A16 ARG 51 HB2 -0.02 0.10 0.27 -0.04 1.90 2.21 1jh3A16 ARG 51 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.79 1jh3A16 ARG 51 HG2 -0.02 -0.08 0.08 -0.04 1.67 1.61 1jh3A16 ARG 51 HG3 -0.03 0.05 0.08 -0.04 1.67 1.72 1jh3A16 ARG 51 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1jh3A16 ARG 51 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1jh3A16 GLU 52 H -0.02 0.56 -0.16 -0.55 8.60 8.43 1jh3A16 GLU 52 HA -0.03 0.02 0.66 -0.75 4.29 4.18 1jh3A16 GLU 52 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1jh3A16 GLU 52 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.94 1jh3A16 GLU 52 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1jh3A16 GLU 52 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1jh3A16 ASP 53 H -0.03 0.50 -0.22 -0.55 8.40 8.10 1jh3A16 ASP 53 HA -0.03 0.01 0.45 -0.75 4.63 4.30 1jh3A16 ASP 53 HB2 -0.04 0.04 -0.04 -0.04 2.71 2.63 1jh3A16 ASP 53 HB3 -0.04 -0.03 -0.15 -0.04 2.70 2.44 1jh3A16 ILE 54 H -0.04 0.32 -0.43 -0.55 8.25 7.55 1jh3A16 ILE 54 HA -0.05 0.17 0.89 -0.75 4.18 4.43 1jh3A16 ILE 54 HB -0.04 0.09 0.06 -0.04 1.89 1.95 1jh3A16 ILE 54 HG12 -0.04 -0.28 -0.31 -0.04 1.49 0.82 1jh3A16 ILE 54 HG13 -0.04 0.08 -0.03 -0.04 1.21 1.18 1jh3A16 ILE 54 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1jh3A16 ILE 54 HD13 -0.05 0.06 -0.35 -0.04 0.88 0.50 1jh3A16 GLN 55 H -0.03 0.62 0.22 -0.55 8.47 8.73 1jh3A16 GLN 55 HA -0.03 0.15 0.29 -0.75 4.36 4.01 1jh3A16 GLN 55 HB2 -0.03 -0.01 0.16 -0.04 2.15 2.23 1jh3A16 GLN 55 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 1jh3A16 GLN 55 HG2 -0.02 -0.05 0.10 -0.04 2.40 2.38 1jh3A16 GLN 55 HG3 -0.02 0.01 0.14 -0.04 2.39 2.48 1jh3A16 GLN 55 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1jh3A16 GLN 55 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 1jh3A16 ASN 56 H -0.05 0.38 -0.57 -0.55 8.53 7.74 1jh3A16 ASN 56 HA -0.05 0.09 0.88 -0.75 4.76 4.92 1jh3A16 ASN 56 HB2 -0.06 0.09 0.02 -0.04 2.88 2.90 1jh3A16 ASN 56 HB3 -0.07 -0.13 -0.11 -0.04 2.79 2.45 1jh3A16 ASN 56 HD21 -0.03 0.01 -0.13 -0.04 7.03 6.85 1jh3A16 ASN 56 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.60 1jh3A16 GLY 57 H -0.08 0.19 0.12 -0.55 8.43 8.11 1jh3A16 GLY 57 HA2 -0.16 0.11 0.23 -0.51 4.01 3.68 1jh3A16 GLY 57 HA3 -0.12 0.03 0.30 -0.51 4.01 3.72 1jh3A16 ALA 58 H -0.20 0.23 -1.11 -0.55 8.40 6.77 1jh3A16 ALA 58 HA -0.95 0.20 0.74 -0.75 4.34 3.57 1jh3A16 ALA 58 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 1jh3A16 ILE 59 H -0.24 0.55 -0.01 -0.55 8.25 8.00 1jh3A16 ILE 59 HA -0.06 0.16 0.48 -0.75 4.18 4.01 1jh3A16 ILE 59 HB -0.05 0.07 0.15 -0.04 1.89 2.01 1jh3A16 ILE 59 HG12 -0.00 -0.09 -0.19 -0.04 1.49 1.17 1jh3A16 ILE 59 HG13 -0.03 0.02 0.00 -0.04 1.21 1.15 1jh3A16 ILE 59 HG23 -0.08 -0.06 0.13 -0.04 0.93 0.87 1jh3A16 ILE 59 HD13 -0.03 0.01 -0.21 -0.04 0.88 0.61 1jh3A16 TYR 60 H -0.02 0.75 -0.32 -0.55 8.29 8.15 1jh3A16 TYR 60 HA -0.03 0.12 0.31 -0.75 4.56 4.20 1jh3A16 TYR 60 HB2 -0.08 -0.01 -0.11 -0.04 3.06 2.81 1jh3A16 TYR 60 HB3 -0.06 -0.03 -0.70 -0.04 2.98 2.14 1jh3A16 TYR 60 HD2 -0.01 0.04 -0.02 -0.04 7.15 7.12 1jh3A16 TYR 60 HE2 0.01 -0.05 0.06 -0.04 6.85 6.83 1jh3A16 VAL 61 H 0.03 0.72 0.21 -0.55 8.24 8.65 1jh3A16 VAL 61 HA -0.02 0.14 0.80 -0.75 4.13 4.29 1jh3A16 VAL 61 HB -0.01 0.09 0.12 -0.04 2.12 2.28 1jh3A16 VAL 61 HG13 0.01 0.03 0.04 -0.04 0.97 1.01 1jh3A16 VAL 61 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.91 1jh3A16 ASN 62 H -0.11 0.63 0.03 -0.55 8.53 8.54 1jh3A16 ASN 62 HA -0.16 -0.03 0.38 -0.75 4.76 4.19 1jh3A16 ASN 62 HB2 -0.02 0.15 -0.38 -0.04 2.88 2.59 1jh3A16 ASN 62 HB3 -0.03 0.02 0.07 -0.04 2.79 2.80 1jh3A16 ASN 62 HD21 0.00 0.06 -0.05 -0.04 7.03 7.01 1jh3A16 ASN 62 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 1jh3A16 GLY 63 H -0.04 0.55 0.03 -0.55 8.43 8.42 1jh3A16 GLY 63 HA2 -0.14 0.07 0.13 -0.51 4.01 3.55 1jh3A16 GLY 63 HA3 -0.09 0.03 0.28 -0.51 4.01 3.72 1jh3A16 GLU 64 H 0.03 0.67 0.17 -0.55 8.60 8.92 1jh3A16 GLU 64 HA 0.08 0.14 0.78 -0.75 4.29 4.53 1jh3A16 GLU 64 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 1jh3A16 GLU 64 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.92 1jh3A16 GLU 64 HG2 0.02 0.04 0.13 -0.04 2.34 2.48 1jh3A16 GLU 64 HG3 0.02 0.02 -0.00 -0.04 2.34 2.33 1jh3A16 ARG 65 H 0.18 0.15 0.18 -0.55 8.46 8.41 1jh3A16 ARG 65 HA -0.08 0.13 0.41 -0.75 4.34 4.05 1jh3A16 ARG 65 HB2 0.06 0.14 0.15 -0.04 1.90 2.21 1jh3A16 ARG 65 HB3 0.10 -0.07 0.24 -0.04 1.80 2.04 1jh3A16 ARG 65 HG2 -0.09 -0.05 -0.10 -0.04 1.67 1.39 1jh3A16 ARG 65 HG3 -0.08 0.12 0.14 -0.04 1.67 1.81 1jh3A16 ARG 65 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 1jh3A16 ARG 65 HD3 0.01 -0.02 0.10 -0.04 3.22 3.27 1jh3A16 LEU 66 H -0.05 0.65 0.42 -0.55 8.37 8.84 1jh3A16 LEU 66 HA -0.01 0.02 0.80 -0.75 4.35 4.40 1jh3A16 LEU 66 HB2 0.00 0.03 0.17 -0.04 1.64 1.80 1jh3A16 LEU 66 HB3 0.01 -0.09 0.04 -0.04 1.64 1.56 1jh3A16 LEU 66 HG 0.02 0.00 -0.58 -0.04 1.64 1.03 1jh3A16 LEU 66 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1jh3A16 LEU 66 HD23 0.01 0.01 0.09 -0.04 0.89 0.96 1jh3A16 GLN 67 H -0.02 0.11 0.06 -0.55 8.47 8.08 1jh3A16 GLN 67 HA -0.04 0.25 0.72 -0.75 4.36 4.54 1jh3A16 GLN 67 HB2 -0.04 -0.06 0.00 -0.04 2.15 2.02 1jh3A16 GLN 67 HB3 -0.07 0.17 -0.46 -0.04 2.02 1.62 1jh3A16 GLN 67 HG2 -0.05 0.16 -0.17 -0.04 2.40 2.30 1jh3A16 GLN 67 HG3 -0.06 -0.08 -0.26 -0.04 2.39 1.95 1jh3A16 GLN 67 HE21 -0.01 -0.07 -0.10 -0.04 6.97 6.74 1jh3A16 GLN 67 HE22 -0.02 0.10 -0.04 -0.04 7.69 7.69 1jh3A16 ASP 68 H -0.01 0.19 -0.05 -0.55 8.40 7.98 1jh3A16 ASP 68 HA -0.01 0.20 0.82 -0.75 4.63 4.89 1jh3A16 ASP 68 HB2 0.00 0.10 -0.05 -0.04 2.71 2.71 1jh3A16 ASP 68 HB3 0.02 0.02 0.07 -0.04 2.70 2.76 1jh3A16 VAL 69 H 0.00 0.21 0.16 -0.55 8.24 8.06 1jh3A16 VAL 69 HA -0.03 0.14 0.52 -0.75 4.13 4.01 1jh3A16 VAL 69 HB -0.01 0.03 0.16 -0.04 2.12 2.26 1jh3A16 VAL 69 HG13 0.01 0.02 0.04 -0.04 0.97 1.01 1jh3A16 VAL 69 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 1jh3A16 GLY 70 H 0.04 0.06 -0.13 -0.55 8.43 7.85 1jh3A16 GLY 70 HA2 0.19 0.11 0.24 -0.51 4.01 4.04 1jh3A16 GLY 70 HA3 0.07 0.03 0.23 -0.51 4.01 3.83 1jh3A16 ALA 71 H 0.09 0.13 -0.92 -0.55 8.40 7.15 1jh3A16 ALA 71 HA 0.10 0.16 0.79 -0.75 4.34 4.63 1jh3A16 ALA 71 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1jh3A16 ILE 72 H 0.02 0.35 0.06 -0.55 8.25 8.13 1jh3A16 ILE 72 HA 0.04 0.19 0.71 -0.75 4.18 4.36 1jh3A16 ILE 72 HB -0.05 -0.10 0.00 -0.04 1.89 1.70 1jh3A16 ILE 72 HG12 0.02 0.01 -0.15 -0.04 1.49 1.34 1jh3A16 ILE 72 HG13 0.04 -0.10 -0.76 -0.04 1.21 0.36 1jh3A16 ILE 72 HG23 -0.02 0.04 -0.20 -0.04 0.93 0.71 1jh3A16 ILE 72 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1jh3A16 LEU 73 H -0.85 0.14 -0.15 -0.55 8.37 6.96 1jh3A16 LEU 73 HA -0.21 0.13 0.72 -0.75 4.35 4.24 1jh3A16 LEU 73 HB2 -0.37 -0.08 0.12 -0.04 1.64 1.27 1jh3A16 LEU 73 HB3 -0.12 -0.20 -0.04 -0.04 1.64 1.24 1jh3A16 LEU 73 HG -0.61 0.20 -0.33 -0.04 1.64 0.85 1jh3A16 LEU 73 HD13 0.07 0.00 -0.16 -0.04 0.93 0.80 1jh3A16 LEU 73 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 1jh3A16 THR 74 H -0.03 0.05 0.11 -0.55 8.28 7.87 1jh3A16 THR 74 HA 0.03 0.28 0.43 -0.75 4.39 4.38 1jh3A16 THR 74 HB 0.09 -0.09 0.05 -0.04 4.32 4.32 1jh3A16 THR 74 HG23 0.09 0.02 -0.09 -0.04 1.22 1.20 1jh3A16 ALA 75 H -0.38 0.20 -0.00 -0.55 8.40 7.67 1jh3A16 ALA 75 HA -0.09 0.23 0.43 -0.75 4.34 4.16 1jh3A16 ALA 75 HB3 -0.58 -0.06 -0.14 -0.04 1.41 0.60 1jh3A16 GLU 76 H 0.12 0.10 -0.16 -0.55 8.60 8.12 1jh3A16 GLU 76 HA 0.09 0.28 0.49 -0.75 4.29 4.40 1jh3A16 GLU 76 HB2 0.22 -0.06 0.04 -0.04 2.09 2.26 1jh3A16 GLU 76 HB3 0.16 -0.04 -0.03 -0.04 1.99 2.05 1jh3A16 GLU 76 HG2 0.07 0.00 -0.01 -0.04 2.34 2.36 1jh3A16 GLU 76 HG3 0.08 0.13 -0.16 -0.04 2.34 2.34 1jh3A16 HIS 77 H 0.15 0.09 -0.66 -0.55 8.41 7.44 1jh3A16 HIS 77 HA 0.03 0.17 0.68 -0.75 4.63 4.75 1jh3A16 HIS 77 HB2 0.03 -0.19 0.06 -0.04 3.26 3.12 1jh3A16 HIS 77 HB3 0.02 0.09 0.02 -0.04 3.20 3.28 1jh3A16 HIS 77 HD2 0.02 -0.08 -0.04 -0.04 6.97 6.83 1jh3A16 HIS 77 HE1 0.01 -0.11 -1.18 -0.04 7.75 6.43 1jh3A16 ARG 78 H 0.09 0.11 -0.44 -0.55 8.46 7.66 1jh3A16 ARG 78 HA 0.09 0.27 0.99 -0.75 4.34 4.94 1jh3A16 ARG 78 HB2 0.06 0.01 -0.07 -0.04 1.90 1.86 1jh3A16 ARG 78 HB3 0.03 -0.07 0.22 -0.04 1.80 1.94 1jh3A16 ARG 78 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 1jh3A16 ARG 78 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.53 1jh3A16 ARG 78 HD2 0.09 0.20 0.03 -0.04 3.22 3.50 1jh3A16 ARG 78 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.12 1jh3A16 LEU 79 H 0.04 0.36 0.34 -0.55 8.37 8.57 1jh3A16 LEU 79 HA 0.04 0.12 0.74 -0.75 4.35 4.49 1jh3A16 LEU 79 HB2 0.07 -0.18 0.14 -0.04 1.64 1.63 1jh3A16 LEU 79 HB3 0.06 0.15 0.20 -0.04 1.64 2.01 1jh3A16 LEU 79 HG 0.04 0.16 0.32 -0.04 1.64 2.12 1jh3A16 LEU 79 HD13 0.12 -0.05 -0.03 -0.04 0.93 0.93 1jh3A16 LEU 79 HD23 0.03 -0.03 0.03 -0.04 0.89 0.88 1jh3A16 GLU 80 H 0.06 0.17 0.08 -0.55 8.60 8.36 1jh3A16 GLU 80 HA 0.05 0.11 0.43 -0.75 4.29 4.12 1jh3A16 GLU 80 HB2 0.05 0.04 0.09 -0.04 2.09 2.23 1jh3A16 GLU 80 HB3 0.05 -0.01 0.07 -0.04 1.99 2.07 1jh3A16 GLU 80 HG2 0.08 -0.14 -0.17 -0.04 2.34 2.07 1jh3A16 GLU 80 HG3 0.08 0.09 -0.42 -0.04 2.34 2.04 1jh3A16 GLY 81 H 0.07 0.03 -0.83 -0.55 8.43 7.15 1jh3A16 GLY 81 HA2 0.12 -0.17 -0.22 -0.51 4.01 3.24 1jh3A16 GLY 81 HA3 0.14 0.20 0.65 -0.51 4.01 4.49 1jh3A16 ARG 82 H 0.04 0.08 -0.02 -0.55 8.46 8.01 1jh3A16 ARG 82 HA 0.05 0.19 0.63 -0.75 4.34 4.45 1jh3A16 ARG 82 HB2 0.31 -0.06 0.08 -0.04 1.90 2.18 1jh3A16 ARG 82 HB3 0.27 0.01 0.05 -0.04 1.80 2.10 1jh3A16 ARG 82 HG2 0.12 0.19 -0.06 -0.04 1.67 1.88 1jh3A16 ARG 82 HG3 0.12 -0.10 -0.57 -0.04 1.67 1.08 1jh3A16 ARG 82 HD2 0.11 0.05 -0.06 -0.04 3.22 3.28 1jh3A16 ARG 82 HD3 0.18 -0.07 -0.02 -0.04 3.22 3.27 1jh3A16 PHE 83 H 0.19 0.10 0.21 -0.55 8.34 8.28 1jh3A16 PHE 83 HA -0.08 0.22 0.98 -0.75 4.62 4.98 1jh3A16 PHE 83 HB2 0.02 -0.04 0.02 -0.04 3.15 3.11 1jh3A16 PHE 83 HB3 0.01 0.11 0.23 -0.04 3.06 3.36 1jh3A16 PHE 83 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.16 1jh3A16 PHE 83 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.33 1jh3A16 PHE 83 HZ 0.05 0.01 -0.04 -0.04 7.32 7.29 1jh3A16 THR 84 H 0.15 0.64 0.44 -0.55 8.28 8.97 1jh3A16 THR 84 HA 0.03 0.02 0.29 -0.75 4.39 3.97 1jh3A16 THR 84 HB -0.03 -0.06 -0.11 -0.04 4.32 4.08 1jh3A16 THR 84 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.06 1jh3A16 VAL 85 H -0.07 0.14 0.24 -0.55 8.24 8.00 1jh3A16 VAL 85 HA -0.09 0.41 1.02 -0.75 4.13 4.72 1jh3A16 VAL 85 HB -0.41 -0.12 0.11 -0.04 2.12 1.66 1jh3A16 VAL 85 HG13 -1.09 0.06 -0.13 -0.04 0.97 -0.23 1jh3A16 VAL 85 HG23 -0.31 -0.00 -0.11 -0.04 0.95 0.48 1jh3A16 ILE 86 H -0.02 0.79 0.09 -0.55 8.25 8.57 1jh3A16 ILE 86 HA -0.00 0.08 0.77 -0.75 4.18 4.28 1jh3A16 ILE 86 HB 0.11 0.02 0.08 -0.04 1.89 2.06 1jh3A16 ILE 86 HG12 0.00 -0.08 -0.63 -0.04 1.49 0.75 1jh3A16 ILE 86 HG13 -0.01 -0.02 -0.25 -0.04 1.21 0.89 1jh3A16 ILE 86 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 1jh3A16 ILE 86 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.71 1jh3A16 ARG 87 H 0.03 0.66 -0.02 -0.55 8.46 8.58 1jh3A16 ARG 87 HA 0.30 0.26 0.77 -0.75 4.34 4.91 1jh3A16 ARG 87 HB2 0.10 -0.05 0.12 -0.04 1.90 2.03 1jh3A16 ARG 87 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 1jh3A16 ARG 87 HG2 -0.45 -0.04 -0.21 -0.04 1.67 0.94 1jh3A16 ARG 87 HG3 -0.25 -0.01 -0.32 -0.04 1.67 1.06 1jh3A16 ARG 87 HD2 -0.39 -0.05 -0.12 -0.04 3.22 2.63 1jh3A16 ARG 87 HD3 -1.37 0.00 -0.08 -0.04 3.22 1.73 1jh3A16 ARG 88 H 0.21 0.63 0.12 -0.55 8.46 8.86 1jh3A16 ARG 88 HA 0.05 0.21 0.93 -0.75 4.34 4.78 1jh3A16 ARG 88 HB2 0.05 0.02 0.03 -0.04 1.90 1.96 1jh3A16 ARG 88 HB3 0.13 0.00 0.12 -0.04 1.80 2.02 1jh3A16 ARG 88 HG2 0.03 0.04 -0.14 -0.04 1.67 1.56 1jh3A16 ARG 88 HG3 0.06 -0.18 -0.36 -0.04 1.67 1.14 1jh3A16 ARG 88 HD2 -0.02 0.08 -0.12 -0.04 3.22 3.13 1jh3A16 ARG 88 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1jh3A16 GLY 89 H 0.12 0.83 0.20 -0.55 8.43 9.03 1jh3A16 GLY 89 HA2 0.20 0.07 0.31 -0.51 4.01 4.08 1jh3A16 GLY 89 HA3 0.15 -0.02 0.32 -0.51 4.01 3.94 1jh3A16 LYS 90 H 0.05 0.05 -0.21 -0.55 8.42 7.75 1jh3A16 LYS 90 HA 0.04 0.05 0.30 -0.75 4.32 3.96 1jh3A16 LYS 90 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 1jh3A16 LYS 90 HB3 0.03 0.02 -0.08 -0.04 1.79 1.71 1jh3A16 LYS 90 HG2 0.02 0.05 0.13 -0.04 1.46 1.62 1jh3A16 LYS 90 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1jh3A16 LYS 90 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1jh3A16 LYS 90 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 1jh3A16 LYS 90 HE2 0.02 0.07 0.05 -0.04 2.99 3.09 1jh3A16 LYS 90 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 1jh3A16 LYS 91 H 0.09 0.52 -0.86 -0.55 8.42 7.62 1jh3A16 LYS 91 HA 0.04 0.03 0.15 -0.75 4.32 3.79 1jh3A16 LYS 91 HB2 0.11 0.10 0.20 -0.04 1.87 2.24 1jh3A16 LYS 91 HB3 0.23 -0.09 0.16 -0.04 1.79 2.05 1jh3A16 LYS 91 HG2 0.31 0.05 0.08 -0.04 1.46 1.86 1jh3A16 LYS 91 HG3 0.12 -0.07 -0.00 -0.04 1.46 1.46 1jh3A16 LYS 91 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1jh3A16 LYS 91 HD3 0.07 -0.02 0.05 -0.04 1.68 1.74 1jh3A16 LYS 91 HE2 -0.10 -0.02 -0.11 -0.04 2.99 2.72 1jh3A16 LYS 91 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1jh3A16 LYS 92 H 0.16 0.13 0.23 -0.55 8.42 8.38 1jh3A16 LYS 92 HA -0.14 0.16 0.65 -0.75 4.32 4.24 1jh3A16 LYS 92 HB2 -0.22 0.02 -0.31 -0.04 1.87 1.32 1jh3A16 LYS 92 HB3 -0.47 0.01 -0.01 -0.04 1.79 1.28 1jh3A16 LYS 92 HG2 -0.29 0.05 -0.03 -0.04 1.46 1.15 1jh3A16 LYS 92 HG3 -0.50 -0.08 0.12 -0.04 1.46 0.96 1jh3A16 LYS 92 HD2 -0.17 0.03 -0.03 -0.04 1.69 1.48 1jh3A16 LYS 92 HD3 -0.25 -0.03 0.02 -0.04 1.68 1.38 1jh3A16 LYS 92 HE2 -0.19 0.30 0.30 -0.04 2.99 3.36 1jh3A16 LYS 92 HE3 -0.19 -0.05 0.08 -0.04 2.99 2.79 1jh3A16 TYR 93 H -0.16 0.18 0.07 -0.55 8.29 7.83 1jh3A16 TYR 93 HA 0.01 0.20 0.55 -0.75 4.56 4.57 1jh3A16 TYR 93 HB2 0.21 0.03 0.24 -0.04 3.06 3.50 1jh3A16 TYR 93 HB3 -0.11 -0.02 0.00 -0.04 2.98 2.80 1jh3A16 TYR 93 HD2 0.22 0.03 -0.20 -0.04 7.15 7.16 1jh3A16 TYR 93 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 1jh3A16 TYR 94 H 0.34 0.50 0.21 -0.55 8.29 8.79 1jh3A16 TYR 94 HA 0.09 0.23 0.42 -0.75 4.56 4.55 1jh3A16 TYR 94 HB2 0.02 -0.08 0.04 -0.04 3.06 3.01 1jh3A16 TYR 94 HB3 0.04 0.05 0.00 -0.04 2.98 3.04 1jh3A16 TYR 94 HD2 0.04 0.13 -0.05 -0.04 7.15 7.22 1jh3A16 TYR 94 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.81 1jh3A16 LEU 95 H 0.26 0.41 0.29 -0.55 8.37 8.79 1jh3A16 LEU 95 HA 0.12 0.18 0.92 -0.75 4.35 4.81 1jh3A16 LEU 95 HB2 0.19 0.10 -0.05 -0.04 1.64 1.84 1jh3A16 LEU 95 HB3 0.17 0.05 0.05 -0.04 1.64 1.88 1jh3A16 LEU 95 HG 0.22 -0.08 -0.23 -0.04 1.64 1.51 1jh3A16 LEU 95 HD13 0.19 -0.01 0.02 -0.04 0.93 1.08 1jh3A16 LEU 95 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 1jh3A16 ILE 96 H 0.12 0.65 0.41 -0.55 8.25 8.87 1jh3A16 ILE 96 HA 0.09 0.19 0.97 -0.75 4.18 4.68 1jh3A16 ILE 96 HB 0.01 -0.07 0.00 -0.04 1.89 1.79 1jh3A16 ILE 96 HG12 0.05 -0.00 -0.54 -0.04 1.49 0.96 1jh3A16 ILE 96 HG13 -0.00 -0.03 -0.28 -0.04 1.21 0.86 1jh3A16 ILE 96 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1jh3A16 ILE 96 HD13 0.03 0.05 -0.21 -0.04 0.88 0.71 1jh3A16 ARG 97 H -0.05 0.76 0.43 -0.55 8.46 9.05 1jh3A16 ARG 97 HA -0.24 0.05 0.61 -0.75 4.34 4.01 1jh3A16 ARG 97 HB2 -0.21 0.11 0.21 -0.04 1.90 1.98 1jh3A16 ARG 97 HB3 -0.31 0.02 0.20 -0.04 1.80 1.67 1jh3A16 ARG 97 HG2 0.15 -0.03 -0.18 -0.04 1.67 1.56 1jh3A16 ARG 97 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.62 1jh3A16 ARG 97 HD2 -0.02 0.03 -0.10 -0.04 3.22 3.10 1jh3A16 ARG 97 HD3 0.13 -0.01 -0.05 -0.04 3.22 3.25 1jh3A16 TYR 98 H 0.07 0.35 0.27 -0.55 8.29 8.43 1jh3A16 TYR 98 HA 0.09 0.19 0.88 -0.75 4.56 4.96 1jh3A16 TYR 98 HB2 -0.05 0.02 0.05 -0.04 3.06 3.05 1jh3A16 TYR 98 HB3 0.04 -0.03 0.08 -0.04 2.98 3.03 1jh3A16 TYR 98 HD2 -0.10 0.06 0.02 -0.04 7.15 7.09 1jh3A16 TYR 98 HE2 -0.06 0.04 -0.10 -0.04 6.85 6.70 1jh3A16 ALA 99 H 0.06 0.69 0.17 -0.55 8.40 8.77 1jh3A16 ALA 99 HA -0.03 0.19 0.53 -0.75 4.34 4.27 1jh3A16 ALA 99 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.27