============================================================================= 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 19.772 -9.758 -13.675 -99.200 -91.000 PHE 19 1.000 6.182 -1.877 6.126 -99.200 -91.000 PHE 25 1.000 -7.779 -8.462 1.507 -99.200 -91.000 HIS 27 0.900 -5.688 -9.649 -3.684 -99.200 -91.000 TYR 60 0.840 5.111 8.448 0.449 -99.200 -91.000 HIS 77 0.900 0.529 -3.365 -11.835 -99.200 -91.000 PHE 83 1.000 4.248 -10.611 2.377 -99.200 -91.000 TYR 93 0.840 4.133 3.859 7.611 -99.200 -91.000 TYR 94 0.840 -3.915 0.058 6.970 -99.200 -91.000 TYR 98 0.840 0.357 -12.309 -4.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh3A20 ALA 1 HA 0.04 -0.05 0.13 -0.75 4.34 3.72 1jh3A20 ALA 1 HB3 0.05 -0.00 0.11 -0.04 1.41 1.52 1jh3A20 LEU 2 H 0.07 0.06 0.10 -0.55 8.37 8.05 1jh3A20 LEU 2 HA 0.09 0.01 0.69 -0.75 4.35 4.39 1jh3A20 LEU 2 HB2 0.06 0.01 0.07 -0.04 1.64 1.73 1jh3A20 LEU 2 HB3 0.06 0.15 0.00 -0.04 1.64 1.80 1jh3A20 LEU 2 HG 0.06 -0.06 -0.00 -0.04 1.64 1.60 1jh3A20 LEU 2 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1jh3A20 LEU 2 HD23 0.04 0.02 -0.27 -0.04 0.89 0.64 1jh3A20 PHE 3 H 0.15 -0.06 0.22 -0.55 8.34 8.09 1jh3A20 PHE 3 HA 0.01 0.12 0.54 -0.75 4.62 4.54 1jh3A20 PHE 3 HB2 0.01 0.14 -0.12 -0.04 3.15 3.14 1jh3A20 PHE 3 HB3 0.01 -0.07 0.08 -0.04 3.06 3.04 1jh3A20 PHE 3 HD2 0.01 0.02 -0.00 -0.04 7.28 7.26 1jh3A20 PHE 3 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1jh3A20 PHE 3 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 1jh3A20 SER 4 H 0.14 0.01 0.21 -0.55 8.46 8.28 1jh3A20 SER 4 HA -0.09 0.17 0.70 -0.75 4.49 4.52 1jh3A20 SER 4 HB2 0.05 -0.01 0.09 -0.04 3.95 4.05 1jh3A20 SER 4 HB3 0.02 -0.00 0.12 -0.04 3.93 4.02 1jh3A20 GLY 5 H -0.02 0.16 0.08 -0.55 8.43 8.10 1jh3A20 GLY 5 HA2 -0.02 0.14 0.36 -0.51 4.01 3.98 1jh3A20 GLY 5 HA3 -0.02 0.02 0.39 -0.51 4.01 3.89 1jh3A20 ASP 6 H 0.02 0.39 -0.21 -0.55 8.40 8.05 1jh3A20 ASP 6 HA 0.03 0.21 0.55 -0.75 4.63 4.66 1jh3A20 ASP 6 HB2 0.05 -0.01 0.01 -0.04 2.71 2.71 1jh3A20 ASP 6 HB3 0.04 -0.07 0.19 -0.04 2.70 2.83 1jh3A20 ILE 7 H 0.04 0.17 0.13 -0.55 8.25 8.04 1jh3A20 ILE 7 HA 0.03 0.09 0.46 -0.75 4.18 4.00 1jh3A20 ILE 7 HB 0.04 -0.01 0.19 -0.04 1.89 2.07 1jh3A20 ILE 7 HG12 0.04 0.08 0.12 -0.04 1.49 1.70 1jh3A20 ILE 7 HG13 0.05 -0.12 0.20 -0.04 1.21 1.31 1jh3A20 ILE 7 HG23 0.03 0.06 0.07 -0.04 0.93 1.05 1jh3A20 ILE 7 HD13 0.07 -0.00 0.16 -0.04 0.88 1.06 1jh3A20 ALA 8 H 0.02 0.57 0.37 -0.55 8.40 8.81 1jh3A20 ALA 8 HA 0.04 0.05 0.22 -0.75 4.34 3.89 1jh3A20 ALA 8 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1jh3A20 ASN 9 H 0.03 0.05 -0.36 -0.55 8.53 7.70 1jh3A20 ASN 9 HA 0.02 0.11 0.53 -0.75 4.76 4.67 1jh3A20 ASN 9 HB2 0.03 -0.00 -0.02 -0.04 2.88 2.84 1jh3A20 ASN 9 HB3 0.02 0.04 -0.02 -0.04 2.79 2.79 1jh3A20 ASN 9 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 1jh3A20 ASN 9 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 1jh3A20 LEU 10 H 0.05 0.27 -0.43 -0.55 8.37 7.71 1jh3A20 LEU 10 HA 0.08 0.12 0.63 -0.75 4.35 4.42 1jh3A20 LEU 10 HB2 0.06 0.09 0.21 -0.04 1.64 1.96 1jh3A20 LEU 10 HB3 0.10 -0.07 0.11 -0.04 1.64 1.73 1jh3A20 LEU 10 HG 0.05 0.11 0.02 -0.04 1.64 1.78 1jh3A20 LEU 10 HD13 0.21 -0.00 -0.13 -0.04 0.93 0.96 1jh3A20 LEU 10 HD23 0.05 0.00 -0.25 -0.04 0.89 0.65 1jh3A20 THR 11 H 0.05 0.20 -0.11 -0.55 8.28 7.87 1jh3A20 THR 11 HA 0.08 0.19 0.57 -0.75 4.39 4.47 1jh3A20 THR 11 HB 0.04 -0.20 0.02 -0.04 4.32 4.14 1jh3A20 THR 11 HG23 0.05 -0.00 0.09 -0.04 1.22 1.32 1jh3A20 ALA 12 H 0.10 0.21 0.14 -0.55 8.40 8.31 1jh3A20 ALA 12 HA 0.27 0.12 0.44 -0.75 4.34 4.42 1jh3A20 ALA 12 HB3 0.23 0.04 0.10 -0.04 1.41 1.75 1jh3A20 ALA 13 H 0.07 0.13 0.01 -0.55 8.40 8.05 1jh3A20 ALA 13 HA 0.01 0.13 0.47 -0.75 4.34 4.19 1jh3A20 ALA 13 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1jh3A20 GLU 14 H 0.01 -0.06 -0.73 -0.55 8.60 7.28 1jh3A20 GLU 14 HA -0.06 0.12 0.39 -0.75 4.29 3.99 1jh3A20 GLU 14 HB2 0.02 -0.24 0.05 -0.04 2.09 1.88 1jh3A20 GLU 14 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 1jh3A20 GLU 14 HG2 0.01 0.30 0.11 -0.04 2.34 2.71 1jh3A20 GLU 14 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 1jh3A20 ILE 15 H -0.00 0.57 -0.17 -0.55 8.25 8.10 1jh3A20 ILE 15 HA 0.19 0.08 0.54 -0.75 4.18 4.23 1jh3A20 ILE 15 HB -0.08 0.09 0.11 -0.04 1.89 1.97 1jh3A20 ILE 15 HG12 0.26 -0.03 -0.03 -0.04 1.49 1.65 1jh3A20 ILE 15 HG13 0.14 -0.02 -0.12 -0.04 1.21 1.17 1jh3A20 ILE 15 HG23 -0.32 -0.02 -0.17 -0.04 0.93 0.39 1jh3A20 ILE 15 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1jh3A20 GLU 16 H -0.21 0.65 -0.00 -0.55 8.60 8.49 1jh3A20 GLU 16 HA -0.19 0.05 0.28 -0.75 4.29 3.68 1jh3A20 GLU 16 HB2 -0.07 -0.01 0.13 -0.04 2.09 2.10 1jh3A20 GLU 16 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.89 1jh3A20 GLU 16 HG2 -0.36 -0.02 -0.02 -0.04 2.34 1.91 1jh3A20 GLU 16 HG3 -0.26 0.07 0.03 -0.04 2.34 2.14 1jh3A20 GLN 17 H -0.11 0.54 -0.21 -0.55 8.47 8.15 1jh3A20 GLN 17 HA -0.09 0.05 0.36 -0.75 4.36 3.92 1jh3A20 GLN 17 HB2 -0.10 0.06 0.07 -0.04 2.15 2.14 1jh3A20 GLN 17 HB3 -0.09 -0.02 0.04 -0.04 2.02 1.90 1jh3A20 GLN 17 HG2 -0.05 -0.01 0.11 -0.04 2.40 2.41 1jh3A20 GLN 17 HG3 -0.04 -0.06 0.01 -0.04 2.39 2.25 1jh3A20 GLN 17 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1jh3A20 GLN 17 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.61 1jh3A20 GLY 18 H -0.29 0.20 -0.58 -0.55 8.43 7.22 1jh3A20 GLY 18 HA2 -0.46 -0.03 0.31 -0.51 4.01 3.32 1jh3A20 GLY 18 HA3 -1.01 0.08 0.36 -0.51 4.01 2.93 1jh3A20 PHE 19 H -0.37 0.58 -0.13 -0.55 8.34 7.87 1jh3A20 PHE 19 HA -0.01 0.12 0.67 -0.75 4.62 4.64 1jh3A20 PHE 19 HB2 -0.07 0.03 0.02 -0.04 3.15 3.08 1jh3A20 PHE 19 HB3 -0.01 0.18 0.06 -0.04 3.06 3.26 1jh3A20 PHE 19 HD2 0.04 0.03 0.00 -0.04 7.28 7.32 1jh3A20 PHE 19 HE2 0.05 -0.04 -0.07 -0.04 7.38 7.27 1jh3A20 PHE 19 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1jh3A20 LYS 20 H -0.10 0.38 -0.13 -0.55 8.42 8.02 1jh3A20 LYS 20 HA -0.02 0.14 0.42 -0.75 4.32 4.10 1jh3A20 LYS 20 HB2 -0.08 0.12 0.16 -0.04 1.87 2.03 1jh3A20 LYS 20 HB3 -0.05 -0.08 0.13 -0.04 1.79 1.76 1jh3A20 LYS 20 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1jh3A20 LYS 20 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1jh3A20 LYS 20 HD2 -0.02 -0.09 -0.07 -0.04 1.69 1.47 1jh3A20 LYS 20 HD3 -0.05 -0.04 -0.29 -0.04 1.68 1.26 1jh3A20 LYS 20 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1jh3A20 LYS 20 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1jh3A20 ASP 21 H -0.04 0.23 -1.07 -0.55 8.40 6.97 1jh3A20 ASP 21 HA -0.07 0.02 0.62 -0.75 4.63 4.45 1jh3A20 ASP 21 HB2 -0.08 0.03 0.08 -0.04 2.71 2.69 1jh3A20 ASP 21 HB3 -0.08 0.05 0.13 -0.04 2.70 2.76 1jh3A20 VAL 22 H -0.06 0.58 0.28 -0.55 8.24 8.48 1jh3A20 VAL 22 HA -0.11 0.12 0.78 -0.75 4.13 4.17 1jh3A20 VAL 22 HB -0.29 -0.13 -0.13 -0.04 2.12 1.53 1jh3A20 VAL 22 HG13 -0.34 0.05 -0.08 -0.04 0.97 0.55 1jh3A20 VAL 22 HG23 -0.55 -0.01 0.03 -0.04 0.95 0.37 1jh3A20 PRO 23 HA 0.03 0.08 0.61 -0.51 4.44 4.66 1jh3A20 PRO 23 HB2 0.08 0.04 0.15 -0.04 2.28 2.51 1jh3A20 PRO 23 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1jh3A20 PRO 23 HG2 0.13 0.14 -0.02 -0.04 2.03 2.25 1jh3A20 PRO 23 HG3 0.06 -0.00 0.08 -0.04 2.03 2.13 1jh3A20 PRO 23 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1jh3A20 PRO 23 HD3 -0.03 0.11 0.22 -0.04 3.65 3.91 1jh3A20 SER 24 H 0.09 0.05 0.16 -0.55 8.46 8.21 1jh3A20 SER 24 HA 0.15 0.21 0.89 -0.75 4.49 4.98 1jh3A20 SER 24 HB2 0.12 -0.01 0.02 -0.04 3.95 4.05 1jh3A20 SER 24 HB3 0.08 -0.01 -0.07 -0.04 3.93 3.89 1jh3A20 PHE 25 H 0.20 0.40 0.36 -0.55 8.34 8.75 1jh3A20 PHE 25 HA 0.02 0.13 0.46 -0.75 4.62 4.48 1jh3A20 PHE 25 HB2 -0.00 0.22 0.05 -0.04 3.15 3.37 1jh3A20 PHE 25 HB3 -0.04 -0.06 0.09 -0.04 3.06 3.01 1jh3A20 PHE 25 HD2 -0.13 0.02 -0.12 -0.04 7.28 7.01 1jh3A20 PHE 25 HE2 -0.16 -0.04 -0.13 -0.04 7.38 7.00 1jh3A20 PHE 25 HZ 0.02 -0.07 -0.06 -0.04 7.32 7.17 1jh3A20 VAL 26 H -1.21 0.37 0.14 -0.55 8.24 6.98 1jh3A20 VAL 26 HA -0.22 0.26 0.55 -0.75 4.13 3.97 1jh3A20 VAL 26 HB -0.11 0.04 -0.35 -0.04 2.12 1.67 1jh3A20 VAL 26 HG13 -0.18 -0.00 -0.14 -0.04 0.97 0.61 1jh3A20 VAL 26 HG23 -0.02 -0.03 -0.47 -0.04 0.95 0.39 1jh3A20 HIS 27 H 0.11 0.55 0.33 -0.55 8.41 8.87 1jh3A20 HIS 27 HA -0.15 0.18 0.65 -0.75 4.63 4.55 1jh3A20 HIS 27 HB2 0.11 0.00 -0.13 -0.04 3.26 3.19 1jh3A20 HIS 27 HB3 0.27 0.07 0.03 -0.04 3.20 3.54 1jh3A20 HIS 27 HD2 0.20 -0.01 -0.12 -0.04 6.97 7.00 1jh3A20 HIS 27 HE1 0.16 -0.14 -0.16 -0.04 7.75 7.57 1jh3A20 GLU 28 H 0.06 0.24 -0.02 -0.55 8.60 8.34 1jh3A20 GLU 28 HA 0.03 0.27 0.91 -0.75 4.29 4.75 1jh3A20 GLU 28 HB2 0.00 -0.05 0.11 -0.04 2.09 2.12 1jh3A20 GLU 28 HB3 0.01 0.02 0.21 -0.04 1.99 2.18 1jh3A20 GLU 28 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 1jh3A20 GLU 28 HG3 -0.01 0.18 0.05 -0.04 2.34 2.51 1jh3A20 GLY 29 H -0.03 0.51 -0.25 -0.55 8.43 8.11 1jh3A20 GLY 29 HA2 -0.09 0.10 0.74 -0.51 4.01 4.25 1jh3A20 GLY 29 HA3 -0.27 0.03 0.12 -0.51 4.01 3.37 1jh3A20 GLY 30 H -0.10 0.11 0.05 -0.55 8.43 7.95 1jh3A20 GLY 30 HA2 -0.11 0.13 0.64 -0.51 4.01 4.16 1jh3A20 GLY 30 HA3 -0.07 0.01 0.37 -0.51 4.01 3.81 1jh3A20 ASP 31 H -0.02 0.11 0.11 -0.55 8.40 8.05 1jh3A20 ASP 31 HA 0.04 -0.04 0.31 -0.75 4.63 4.19 1jh3A20 ASP 31 HB2 0.07 -0.05 0.08 -0.04 2.71 2.76 1jh3A20 ASP 31 HB3 0.07 0.02 0.11 -0.04 2.70 2.85 1jh3A20 VAL 32 H 0.02 0.10 0.08 -0.55 8.24 7.90 1jh3A20 VAL 32 HA 0.02 0.17 0.76 -0.75 4.13 4.33 1jh3A20 VAL 32 HB 0.12 -0.03 -0.15 -0.04 2.12 2.03 1jh3A20 VAL 32 HG13 0.19 0.00 -0.22 -0.04 0.97 0.91 1jh3A20 VAL 32 HG23 -0.03 0.03 -0.30 -0.04 0.95 0.62 1jh3A20 PRO 33 HA -0.03 0.14 0.48 -0.51 4.44 4.51 1jh3A20 PRO 33 HB2 -0.01 -0.13 0.05 -0.04 2.28 2.15 1jh3A20 PRO 33 HB3 -0.02 0.06 0.07 -0.04 2.02 2.10 1jh3A20 PRO 33 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 1jh3A20 PRO 33 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 1jh3A20 PRO 33 HD2 0.02 0.10 0.18 -0.04 3.68 3.95 1jh3A20 PRO 33 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1jh3A20 LEU 34 H -0.06 0.47 0.35 -0.55 8.37 8.59 1jh3A20 LEU 34 HA -0.04 0.11 0.44 -0.75 4.35 4.11 1jh3A20 LEU 34 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 1jh3A20 LEU 34 HB3 -0.06 0.23 0.09 -0.04 1.64 1.86 1jh3A20 LEU 34 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 1jh3A20 LEU 34 HD13 -0.04 0.01 0.06 -0.04 0.93 0.92 1jh3A20 LEU 34 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 1jh3A20 VAL 35 H -0.04 0.10 -0.36 -0.55 8.24 7.40 1jh3A20 VAL 35 HA -0.06 0.13 0.23 -0.75 4.13 3.67 1jh3A20 VAL 35 HB -0.04 0.05 -0.07 -0.04 2.12 2.02 1jh3A20 VAL 35 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 1jh3A20 VAL 35 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.71 1jh3A20 GLU 36 H -0.03 0.46 -0.49 -0.55 8.60 7.99 1jh3A20 GLU 36 HA -0.05 0.15 0.81 -0.75 4.29 4.45 1jh3A20 GLU 36 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.04 1jh3A20 GLU 36 HB3 0.01 0.14 0.11 -0.04 1.99 2.21 1jh3A20 GLU 36 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 1jh3A20 GLU 36 HG3 0.05 0.02 -0.16 -0.04 2.34 2.21 1jh3A20 LEU 37 H -0.04 0.45 -0.04 -0.55 8.37 8.20 1jh3A20 LEU 37 HA -0.21 0.05 0.22 -0.75 4.35 3.66 1jh3A20 LEU 37 HB2 -0.16 -0.02 -0.01 -0.04 1.64 1.41 1jh3A20 LEU 37 HB3 0.09 -0.02 -0.08 -0.04 1.64 1.59 1jh3A20 LEU 37 HG 0.00 0.13 -0.09 -0.04 1.64 1.64 1jh3A20 LEU 37 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.69 1jh3A20 LEU 37 HD23 0.13 0.03 -0.16 -0.04 0.89 0.85 1jh3A20 LEU 38 H -0.13 0.46 -0.21 -0.55 8.37 7.95 1jh3A20 LEU 38 HA -0.22 0.15 0.43 -0.75 4.35 3.96 1jh3A20 LEU 38 HB2 -0.17 -0.00 -0.00 -0.04 1.64 1.42 1jh3A20 LEU 38 HB3 -0.11 0.21 0.01 -0.04 1.64 1.71 1jh3A20 LEU 38 HG -0.16 -0.17 -0.41 -0.04 1.64 0.86 1jh3A20 LEU 38 HD13 -0.10 0.02 -0.15 -0.04 0.93 0.66 1jh3A20 LEU 38 HD23 -0.10 -0.02 -0.19 -0.04 0.89 0.54 1jh3A20 VAL 39 H -0.17 0.20 -0.58 -0.55 8.24 7.14 1jh3A20 VAL 39 HA -0.15 0.10 0.27 -0.75 4.13 3.60 1jh3A20 VAL 39 HB -0.10 0.07 0.00 -0.04 2.12 2.04 1jh3A20 VAL 39 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 1jh3A20 VAL 39 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.86 1jh3A20 SER 40 H -0.26 0.41 -0.09 -0.55 8.46 7.97 1jh3A20 SER 40 HA -0.25 0.06 0.46 -0.75 4.49 4.01 1jh3A20 SER 40 HB2 -0.36 0.13 0.08 -0.04 3.95 3.76 1jh3A20 SER 40 HB3 -1.50 0.03 -0.06 -0.04 3.93 2.36 1jh3A20 ALA 41 H -0.62 0.42 -0.30 -0.55 8.40 7.34 1jh3A20 ALA 41 HA -0.46 0.07 0.17 -0.75 4.34 3.36 1jh3A20 ALA 41 HB3 -0.23 -0.03 0.02 -0.04 1.41 1.12 1jh3A20 GLY 42 H -0.28 0.28 -0.52 -0.55 8.43 7.37 1jh3A20 GLY 42 HA2 -0.14 0.00 0.02 -0.51 4.01 3.38 1jh3A20 GLY 42 HA3 -0.08 0.13 0.26 -0.51 4.01 3.81 1jh3A20 ILE 43 H -0.37 0.45 0.02 -0.55 8.25 7.80 1jh3A20 ILE 43 HA -1.30 0.12 0.56 -0.75 4.18 2.80 1jh3A20 ILE 43 HB -0.33 -0.03 0.11 -0.04 1.89 1.60 1jh3A20 ILE 43 HG12 -0.26 -0.05 -0.05 -0.04 1.49 1.10 1jh3A20 ILE 43 HG13 -0.81 0.02 -0.02 -0.04 1.21 0.35 1jh3A20 ILE 43 HG23 -0.20 -0.00 -0.09 -0.04 0.93 0.60 1jh3A20 ILE 43 HD13 -0.42 0.03 -0.24 -0.04 0.88 0.20 1jh3A20 SER 44 H -0.20 0.22 -0.19 -0.55 8.46 7.74 1jh3A20 SER 44 HA -0.08 0.22 0.66 -0.75 4.49 4.54 1jh3A20 SER 44 HB2 -0.09 -0.02 -0.16 -0.04 3.95 3.63 1jh3A20 SER 44 HB3 -0.06 -0.16 -0.13 -0.04 3.93 3.54 1jh3A20 PRO 45 HA -0.08 0.15 0.43 -0.51 4.44 4.43 1jh3A20 PRO 45 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.21 1jh3A20 PRO 45 HB3 -0.06 0.16 0.06 -0.04 2.02 2.14 1jh3A20 PRO 45 HG2 -0.03 -0.03 -0.04 -0.04 2.03 1.89 1jh3A20 PRO 45 HG3 -0.03 0.10 0.00 -0.04 2.03 2.06 1jh3A20 PRO 45 HD2 -0.04 0.08 0.14 -0.04 3.68 3.82 1jh3A20 PRO 45 HD3 -0.06 0.26 -0.09 -0.04 3.65 3.71 1jh3A20 SER 46 H -0.04 0.11 -0.40 -0.55 8.46 7.58 1jh3A20 SER 46 HA -0.03 0.17 0.72 -0.75 4.49 4.60 1jh3A20 SER 46 HB2 -0.02 0.12 0.06 -0.04 3.95 4.07 1jh3A20 SER 46 HB3 -0.02 -0.04 0.14 -0.04 3.93 3.97 1jh3A20 LYS 47 H -0.03 0.29 0.13 -0.55 8.42 8.26 1jh3A20 LYS 47 HA -0.03 0.12 0.19 -0.75 4.32 3.84 1jh3A20 LYS 47 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1jh3A20 LYS 47 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 1jh3A20 LYS 47 HG2 -0.03 0.01 0.04 -0.04 1.46 1.45 1jh3A20 LYS 47 HG3 -0.03 0.07 0.04 -0.04 1.46 1.50 1jh3A20 LYS 47 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 1jh3A20 LYS 47 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1jh3A20 LYS 47 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.93 1jh3A20 LYS 47 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1jh3A20 ARG 48 H -0.02 0.10 -0.20 -0.55 8.46 7.79 1jh3A20 ARG 48 HA -0.02 0.10 0.48 -0.75 4.34 4.15 1jh3A20 ARG 48 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 1jh3A20 ARG 48 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.77 1jh3A20 ARG 48 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 1jh3A20 ARG 48 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1jh3A20 ARG 48 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1jh3A20 ARG 48 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.16 1jh3A20 GLN 49 H -0.02 0.12 -0.20 -0.55 8.47 7.83 1jh3A20 GLN 49 HA -0.02 0.06 0.38 -0.75 4.36 4.03 1jh3A20 GLN 49 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1jh3A20 GLN 49 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 1jh3A20 GLN 49 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.39 1jh3A20 GLN 49 HG3 -0.02 0.02 -0.14 -0.04 2.39 2.21 1jh3A20 GLN 49 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 1jh3A20 GLN 49 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1jh3A20 ALA 50 H -0.04 0.67 -0.15 -0.55 8.40 8.34 1jh3A20 ALA 50 HA -0.06 0.02 0.21 -0.75 4.34 3.76 1jh3A20 ALA 50 HB3 -0.06 0.06 -0.05 -0.04 1.41 1.32 1jh3A20 ARG 51 H -0.03 0.64 -0.19 -0.55 8.46 8.33 1jh3A20 ARG 51 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 1jh3A20 ARG 51 HB2 -0.02 0.14 0.20 -0.04 1.90 2.18 1jh3A20 ARG 51 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1jh3A20 ARG 51 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 1jh3A20 ARG 51 HG3 -0.03 0.05 0.06 -0.04 1.67 1.71 1jh3A20 ARG 51 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1jh3A20 ARG 51 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.16 1jh3A20 GLU 52 H -0.02 0.55 -0.19 -0.55 8.60 8.39 1jh3A20 GLU 52 HA -0.02 0.01 0.65 -0.75 4.29 4.17 1jh3A20 GLU 52 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1jh3A20 GLU 52 HB3 -0.02 0.13 0.16 -0.04 1.99 2.22 1jh3A20 GLU 52 HG2 -0.01 -0.00 -0.22 -0.04 2.34 2.07 1jh3A20 GLU 52 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1jh3A20 ASP 53 H -0.03 0.76 -0.02 -0.55 8.40 8.57 1jh3A20 ASP 53 HA -0.02 0.01 0.37 -0.75 4.63 4.24 1jh3A20 ASP 53 HB2 -0.04 0.04 -0.00 -0.04 2.71 2.67 1jh3A20 ASP 53 HB3 -0.05 -0.05 -0.06 -0.04 2.70 2.50 1jh3A20 ILE 54 H -0.04 0.30 -0.61 -0.55 8.25 7.36 1jh3A20 ILE 54 HA -0.04 0.17 0.87 -0.75 4.18 4.42 1jh3A20 ILE 54 HB -0.04 0.16 -0.07 -0.04 1.89 1.90 1jh3A20 ILE 54 HG12 -0.05 -0.00 -0.05 -0.04 1.49 1.35 1jh3A20 ILE 54 HG13 -0.05 0.12 -0.34 -0.04 1.21 0.90 1jh3A20 ILE 54 HG23 -0.04 -0.05 -0.17 -0.04 0.93 0.63 1jh3A20 ILE 54 HD13 -0.06 -0.05 -0.42 -0.04 0.88 0.31 1jh3A20 GLN 55 H -0.03 0.43 0.17 -0.55 8.47 8.50 1jh3A20 GLN 55 HA -0.03 0.28 0.92 -0.75 4.36 4.77 1jh3A20 GLN 55 HB2 -0.02 0.04 0.19 -0.04 2.15 2.31 1jh3A20 GLN 55 HB3 -0.02 -0.08 0.18 -0.04 2.02 2.06 1jh3A20 GLN 55 HG2 -0.02 0.04 0.12 -0.04 2.40 2.49 1jh3A20 GLN 55 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.29 1jh3A20 GLN 55 HE21 -0.01 0.01 0.06 -0.04 6.97 6.99 1jh3A20 GLN 55 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.61 1jh3A20 ASN 56 H -0.04 0.41 -0.07 -0.55 8.53 8.28 1jh3A20 ASN 56 HA -0.04 0.10 0.89 -0.75 4.76 4.96 1jh3A20 ASN 56 HB2 -0.03 0.16 0.06 -0.04 2.88 3.03 1jh3A20 ASN 56 HB3 -0.04 -0.25 -0.14 -0.04 2.79 2.32 1jh3A20 ASN 56 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.82 1jh3A20 ASN 56 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.60 1jh3A20 GLY 57 H -0.07 0.22 0.15 -0.55 8.43 8.19 1jh3A20 GLY 57 HA2 -0.19 0.07 0.31 -0.51 4.01 3.69 1jh3A20 GLY 57 HA3 -0.13 0.05 0.32 -0.51 4.01 3.74 1jh3A20 ALA 58 H -0.11 0.09 -1.15 -0.55 8.40 6.68 1jh3A20 ALA 58 HA -0.08 0.13 0.68 -0.75 4.34 4.32 1jh3A20 ALA 58 HB3 0.05 0.00 -0.00 -0.04 1.41 1.42 1jh3A20 ILE 59 H -0.18 0.48 -0.12 -0.55 8.25 7.88 1jh3A20 ILE 59 HA 0.04 0.20 0.67 -0.75 4.18 4.33 1jh3A20 ILE 59 HB -0.02 0.07 0.07 -0.04 1.89 1.97 1jh3A20 ILE 59 HG12 0.01 -0.09 -0.19 -0.04 1.49 1.18 1jh3A20 ILE 59 HG13 -0.03 0.08 0.01 -0.04 1.21 1.22 1jh3A20 ILE 59 HG23 -0.07 -0.06 0.05 -0.04 0.93 0.81 1jh3A20 ILE 59 HD13 -0.03 -0.02 -0.27 -0.04 0.88 0.52 1jh3A20 TYR 60 H 0.22 0.80 -0.07 -0.55 8.29 8.69 1jh3A20 TYR 60 HA -0.05 0.15 0.07 -0.75 4.56 3.97 1jh3A20 TYR 60 HB2 -0.14 -0.00 0.03 -0.04 3.06 2.91 1jh3A20 TYR 60 HB3 -0.09 -0.04 -0.69 -0.04 2.98 2.11 1jh3A20 TYR 60 HD2 -0.05 0.14 -0.09 -0.04 7.15 7.11 1jh3A20 TYR 60 HE2 -0.01 -0.04 0.04 -0.04 6.85 6.79 1jh3A20 VAL 61 H 0.00 0.70 0.18 -0.55 8.24 8.57 1jh3A20 VAL 61 HA -0.03 0.23 0.79 -0.75 4.13 4.37 1jh3A20 VAL 61 HB 0.00 0.04 0.12 -0.04 2.12 2.24 1jh3A20 VAL 61 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1jh3A20 VAL 61 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 1jh3A20 ASN 62 H -0.07 0.63 0.28 -0.55 8.53 8.82 1jh3A20 ASN 62 HA -0.09 -0.05 0.35 -0.75 4.76 4.22 1jh3A20 ASN 62 HB2 0.01 0.20 -0.03 -0.04 2.88 3.02 1jh3A20 ASN 62 HB3 0.02 -0.02 0.26 -0.04 2.79 3.00 1jh3A20 ASN 62 HD21 0.04 0.08 -0.08 -0.04 7.03 7.03 1jh3A20 ASN 62 HD22 0.05 0.04 0.12 -0.04 7.74 7.92 1jh3A20 GLY 63 H -0.07 0.20 -0.79 -0.55 8.43 7.22 1jh3A20 GLY 63 HA2 -0.12 0.02 0.11 -0.51 4.01 3.51 1jh3A20 GLY 63 HA3 -0.05 0.11 0.48 -0.51 4.01 4.04 1jh3A20 GLU 64 H 0.05 0.46 -0.51 -0.55 8.60 8.05 1jh3A20 GLU 64 HA 0.15 0.13 0.77 -0.75 4.29 4.59 1jh3A20 GLU 64 HB2 0.04 -0.00 -0.23 -0.04 2.09 1.85 1jh3A20 GLU 64 HB3 0.03 0.11 0.02 -0.04 1.99 2.11 1jh3A20 GLU 64 HG2 0.03 0.09 -0.18 -0.04 2.34 2.24 1jh3A20 GLU 64 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.32 1jh3A20 ARG 65 H 0.12 0.15 0.10 -0.55 8.46 8.28 1jh3A20 ARG 65 HA -0.38 0.15 0.29 -0.75 4.34 3.65 1jh3A20 ARG 65 HB2 -0.78 0.12 0.07 -0.04 1.90 1.27 1jh3A20 ARG 65 HB3 -0.12 -0.05 0.19 -0.04 1.80 1.77 1jh3A20 ARG 65 HG2 -0.26 -0.01 -0.10 -0.04 1.67 1.26 1jh3A20 ARG 65 HG3 -0.25 0.07 0.11 -0.04 1.67 1.56 1jh3A20 ARG 65 HD2 -0.07 -0.01 0.04 -0.04 3.22 3.14 1jh3A20 ARG 65 HD3 -0.09 -0.07 -0.26 -0.04 3.22 2.76 1jh3A20 LEU 66 H -0.11 0.57 0.31 -0.55 8.37 8.59 1jh3A20 LEU 66 HA -0.04 0.08 0.76 -0.75 4.35 4.40 1jh3A20 LEU 66 HB2 -0.02 -0.02 0.21 -0.04 1.64 1.78 1jh3A20 LEU 66 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.65 1jh3A20 LEU 66 HG -0.00 0.01 -0.74 -0.04 1.64 0.86 1jh3A20 LEU 66 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1jh3A20 LEU 66 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1jh3A20 GLN 67 H -0.06 0.14 -0.06 -0.55 8.47 7.94 1jh3A20 GLN 67 HA -0.05 0.23 0.66 -0.75 4.36 4.43 1jh3A20 GLN 67 HB2 -0.06 -0.02 -0.46 -0.04 2.15 1.56 1jh3A20 GLN 67 HB3 -0.09 0.03 -0.43 -0.04 2.02 1.49 1jh3A20 GLN 67 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 1jh3A20 GLN 67 HG3 -0.06 -0.08 -0.35 -0.04 2.39 1.86 1jh3A20 GLN 67 HE21 -0.06 -0.03 -0.05 -0.04 6.97 6.79 1jh3A20 GLN 67 HE22 -0.04 0.00 -0.05 -0.04 7.69 7.57 1jh3A20 ASP 68 H -0.02 0.31 -0.25 -0.55 8.40 7.89 1jh3A20 ASP 68 HA -0.01 0.17 0.84 -0.75 4.63 4.88 1jh3A20 ASP 68 HB2 -0.01 0.11 -0.33 -0.04 2.71 2.44 1jh3A20 ASP 68 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.57 1jh3A20 VAL 69 H -0.00 0.20 0.17 -0.55 8.24 8.06 1jh3A20 VAL 69 HA -0.03 0.18 0.57 -0.75 4.13 4.10 1jh3A20 VAL 69 HB -0.01 0.01 0.16 -0.04 2.12 2.24 1jh3A20 VAL 69 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1jh3A20 VAL 69 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 1jh3A20 GLY 70 H 0.03 0.06 -0.08 -0.55 8.43 7.89 1jh3A20 GLY 70 HA2 0.14 0.13 0.42 -0.51 4.01 4.19 1jh3A20 GLY 70 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 1jh3A20 ALA 71 H 0.06 -0.02 -0.96 -0.55 8.40 6.93 1jh3A20 ALA 71 HA 0.09 0.16 0.82 -0.75 4.34 4.66 1jh3A20 ALA 71 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 1jh3A20 ILE 72 H -0.01 0.49 0.17 -0.55 8.25 8.35 1jh3A20 ILE 72 HA -0.20 0.18 0.71 -0.75 4.18 4.11 1jh3A20 ILE 72 HB -0.06 -0.06 -0.04 -0.04 1.89 1.69 1jh3A20 ILE 72 HG12 0.02 -0.05 -0.13 -0.04 1.49 1.29 1jh3A20 ILE 72 HG13 0.07 0.26 -0.64 -0.04 1.21 0.86 1jh3A20 ILE 72 HG23 -0.02 0.01 -0.34 -0.04 0.93 0.54 1jh3A20 ILE 72 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.80 1jh3A20 LEU 73 H -1.13 0.13 -0.06 -0.55 8.37 6.76 1jh3A20 LEU 73 HA -0.17 0.04 0.79 -0.75 4.35 4.26 1jh3A20 LEU 73 HB2 -0.26 -0.07 0.16 -0.04 1.64 1.44 1jh3A20 LEU 73 HB3 -0.07 -0.20 0.02 -0.04 1.64 1.34 1jh3A20 LEU 73 HG -0.34 0.21 -0.26 -0.04 1.64 1.21 1jh3A20 LEU 73 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.90 1jh3A20 LEU 73 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 1jh3A20 THR 74 H -0.01 0.04 0.13 -0.55 8.28 7.89 1jh3A20 THR 74 HA 0.14 0.28 0.39 -0.75 4.39 4.44 1jh3A20 THR 74 HB 0.36 -0.10 0.05 -0.04 4.32 4.60 1jh3A20 THR 74 HG23 0.18 0.04 -0.18 -0.04 1.22 1.22 1jh3A20 ALA 75 H 0.11 0.20 0.01 -0.55 8.40 8.18 1jh3A20 ALA 75 HA 0.03 0.20 0.44 -0.75 4.34 4.26 1jh3A20 ALA 75 HB3 -0.34 -0.02 -0.08 -0.04 1.41 0.93 1jh3A20 GLU 76 H 0.35 0.11 -0.09 -0.55 8.60 8.42 1jh3A20 GLU 76 HA 0.14 0.26 0.35 -0.75 4.29 4.28 1jh3A20 GLU 76 HB2 0.22 -0.06 0.10 -0.04 2.09 2.31 1jh3A20 GLU 76 HB3 0.17 -0.07 0.02 -0.04 1.99 2.06 1jh3A20 GLU 76 HG2 0.08 0.13 -0.00 -0.04 2.34 2.51 1jh3A20 GLU 76 HG3 0.07 0.08 0.07 -0.04 2.34 2.52 1jh3A20 HIS 77 H 0.22 -0.01 -0.78 -0.55 8.41 7.31 1jh3A20 HIS 77 HA 0.05 0.12 0.46 -0.75 4.63 4.50 1jh3A20 HIS 77 HB2 0.06 -0.20 0.07 -0.04 3.26 3.16 1jh3A20 HIS 77 HB3 0.06 0.11 0.04 -0.04 3.20 3.37 1jh3A20 HIS 77 HD2 0.03 -0.09 0.01 -0.04 6.97 6.87 1jh3A20 HIS 77 HE1 0.02 0.02 -1.03 -0.04 7.75 6.72 1jh3A20 ARG 78 H 0.14 0.23 -0.46 -0.55 8.46 7.81 1jh3A20 ARG 78 HA 0.11 0.22 0.92 -0.75 4.34 4.84 1jh3A20 ARG 78 HB2 0.07 -0.01 -0.00 -0.04 1.90 1.91 1jh3A20 ARG 78 HB3 0.06 -0.07 0.21 -0.04 1.80 1.95 1jh3A20 ARG 78 HG2 0.05 0.04 -0.06 -0.04 1.67 1.66 1jh3A20 ARG 78 HG3 0.03 -0.14 -0.13 -0.04 1.67 1.39 1jh3A20 ARG 78 HD2 0.05 -0.07 -0.41 -0.04 3.22 2.75 1jh3A20 ARG 78 HD3 0.06 0.07 0.01 -0.04 3.22 3.32 1jh3A20 LEU 79 H 0.08 0.38 0.30 -0.55 8.37 8.58 1jh3A20 LEU 79 HA 0.06 0.14 0.85 -0.75 4.35 4.64 1jh3A20 LEU 79 HB2 0.08 -0.11 0.22 -0.04 1.64 1.78 1jh3A20 LEU 79 HB3 0.07 0.05 0.18 -0.04 1.64 1.89 1jh3A20 LEU 79 HG 0.07 0.21 0.29 -0.04 1.64 2.17 1jh3A20 LEU 79 HD13 0.08 0.02 -0.03 -0.04 0.93 0.96 1jh3A20 LEU 79 HD23 0.12 -0.03 0.03 -0.04 0.89 0.98 1jh3A20 GLU 80 H 0.07 0.11 0.10 -0.55 8.60 8.33 1jh3A20 GLU 80 HA 0.06 0.13 0.22 -0.75 4.29 3.94 1jh3A20 GLU 80 HB2 0.06 0.14 -0.01 -0.04 2.09 2.24 1jh3A20 GLU 80 HB3 0.06 -0.06 0.03 -0.04 1.99 1.99 1jh3A20 GLU 80 HG2 0.07 -0.17 -0.08 -0.04 2.34 2.12 1jh3A20 GLU 80 HG3 0.07 0.12 -0.43 -0.04 2.34 2.05 1jh3A20 GLY 81 H 0.09 -0.11 -0.50 -0.55 8.43 7.37 1jh3A20 GLY 81 HA2 0.20 -0.12 0.07 -0.51 4.01 3.65 1jh3A20 GLY 81 HA3 0.14 0.24 0.83 -0.51 4.01 4.71 1jh3A20 ARG 82 H 0.05 0.02 0.03 -0.55 8.46 8.01 1jh3A20 ARG 82 HA -0.07 0.21 0.77 -0.75 4.34 4.51 1jh3A20 ARG 82 HB2 0.10 -0.06 -0.00 -0.04 1.90 1.90 1jh3A20 ARG 82 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.73 1jh3A20 ARG 82 HG2 0.02 0.15 0.03 -0.04 1.67 1.83 1jh3A20 ARG 82 HG3 0.06 -0.06 -0.48 -0.04 1.67 1.15 1jh3A20 ARG 82 HD2 0.09 -0.05 -0.05 -0.04 3.22 3.17 1jh3A20 ARG 82 HD3 0.07 -0.04 -0.00 -0.04 3.22 3.21 1jh3A20 PHE 83 H 0.07 0.13 0.25 -0.55 8.34 8.24 1jh3A20 PHE 83 HA -0.16 0.22 0.69 -0.75 4.62 4.61 1jh3A20 PHE 83 HB2 0.01 -0.07 -0.08 -0.04 3.15 2.98 1jh3A20 PHE 83 HB3 -0.00 -0.00 0.08 -0.04 3.06 3.09 1jh3A20 PHE 83 HD2 0.00 -0.02 -0.10 -0.04 7.28 7.12 1jh3A20 PHE 83 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 1jh3A20 PHE 83 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.27 1jh3A20 THR 84 H 0.17 0.53 0.31 -0.55 8.28 8.74 1jh3A20 THR 84 HA 0.04 0.02 0.41 -0.75 4.39 4.11 1jh3A20 THR 84 HB 0.02 -0.06 -0.10 -0.04 4.32 4.13 1jh3A20 THR 84 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.04 1jh3A20 VAL 85 H -0.06 0.08 0.20 -0.55 8.24 7.91 1jh3A20 VAL 85 HA -0.21 0.38 0.90 -0.75 4.13 4.45 1jh3A20 VAL 85 HB -0.33 -0.23 0.06 -0.04 2.12 1.58 1jh3A20 VAL 85 HG13 -1.25 0.05 -0.13 -0.04 0.97 -0.41 1jh3A20 VAL 85 HG23 -0.26 0.02 0.00 -0.04 0.95 0.67 1jh3A20 ILE 86 H -0.09 0.81 0.10 -0.55 8.25 8.52 1jh3A20 ILE 86 HA -0.03 0.10 0.66 -0.75 4.18 4.16 1jh3A20 ILE 86 HB 0.08 -0.03 0.08 -0.04 1.89 1.99 1jh3A20 ILE 86 HG12 -0.01 -0.02 -0.61 -0.04 1.49 0.81 1jh3A20 ILE 86 HG13 -0.03 -0.02 -0.22 -0.04 1.21 0.90 1jh3A20 ILE 86 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1jh3A20 ILE 86 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 1jh3A20 ARG 87 H -0.03 0.55 -0.05 -0.55 8.46 8.38 1jh3A20 ARG 87 HA 0.22 0.21 0.85 -0.75 4.34 4.86 1jh3A20 ARG 87 HB2 -0.63 -0.00 0.01 -0.04 1.90 1.24 1jh3A20 ARG 87 HB3 -0.20 0.10 0.16 -0.04 1.80 1.81 1jh3A20 ARG 87 HG2 -0.14 -0.06 0.03 -0.04 1.67 1.46 1jh3A20 ARG 87 HG3 -0.45 0.03 -0.15 -0.04 1.67 1.06 1jh3A20 ARG 87 HD2 -1.28 0.02 -0.04 -0.04 3.22 1.88 1jh3A20 ARG 87 HD3 -0.51 -0.02 -0.03 -0.04 3.22 2.62 1jh3A20 ARG 88 H 0.24 0.65 0.17 -0.55 8.46 8.96 1jh3A20 ARG 88 HA 0.12 0.21 0.86 -0.75 4.34 4.78 1jh3A20 ARG 88 HB2 0.06 -0.01 0.08 -0.04 1.90 1.99 1jh3A20 ARG 88 HB3 0.16 -0.02 0.24 -0.04 1.80 2.14 1jh3A20 ARG 88 HG2 0.04 -0.06 -0.03 -0.04 1.67 1.58 1jh3A20 ARG 88 HG3 0.09 0.02 -0.20 -0.04 1.67 1.53 1jh3A20 ARG 88 HD2 0.03 0.03 -0.08 -0.04 3.22 3.17 1jh3A20 ARG 88 HD3 0.01 -0.10 0.01 -0.04 3.22 3.10 1jh3A20 GLY 89 H 0.23 0.82 0.17 -0.55 8.43 9.11 1jh3A20 GLY 89 HA2 0.23 -0.01 0.42 -0.51 4.01 4.15 1jh3A20 GLY 89 HA3 0.19 0.04 0.29 -0.51 4.01 4.02 1jh3A20 LYS 90 H 0.11 0.12 0.09 -0.55 8.42 8.19 1jh3A20 LYS 90 HA 0.05 0.01 0.30 -0.75 4.32 3.92 1jh3A20 LYS 90 HB2 0.05 -0.07 -0.03 -0.04 1.87 1.78 1jh3A20 LYS 90 HB3 0.05 0.17 0.16 -0.04 1.79 2.13 1jh3A20 LYS 90 HG2 0.03 -0.04 0.03 -0.04 1.46 1.43 1jh3A20 LYS 90 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 1jh3A20 LYS 90 HD2 0.03 0.05 0.13 -0.04 1.69 1.85 1jh3A20 LYS 90 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 1jh3A20 LYS 90 HE2 0.02 0.02 0.08 -0.04 2.99 3.07 1jh3A20 LYS 90 HE3 0.01 -0.01 0.04 -0.04 2.99 3.00 1jh3A20 LYS 91 H 0.12 0.39 -0.53 -0.55 8.42 7.84 1jh3A20 LYS 91 HA 0.07 0.12 0.73 -0.75 4.32 4.48 1jh3A20 LYS 91 HB2 0.09 -0.04 -0.06 -0.04 1.87 1.81 1jh3A20 LYS 91 HB3 0.18 -0.01 0.23 -0.04 1.79 2.15 1jh3A20 LYS 91 HG2 0.15 0.03 0.08 -0.04 1.46 1.67 1jh3A20 LYS 91 HG3 0.28 -0.01 0.03 -0.04 1.46 1.73 1jh3A20 LYS 91 HD2 0.08 -0.01 0.09 -0.04 1.69 1.81 1jh3A20 LYS 91 HD3 0.05 -0.07 0.02 -0.04 1.68 1.65 1jh3A20 LYS 91 HE2 0.04 -0.12 0.05 -0.04 2.99 2.92 1jh3A20 LYS 91 HE3 0.03 0.27 0.14 -0.04 2.99 3.38 1jh3A20 LYS 92 H 0.27 0.29 0.29 -0.55 8.42 8.72 1jh3A20 LYS 92 HA -0.21 0.10 0.40 -0.75 4.32 3.86 1jh3A20 LYS 92 HB2 -0.17 0.09 -0.28 -0.04 1.87 1.46 1jh3A20 LYS 92 HB3 -0.65 0.03 -0.04 -0.04 1.79 1.09 1jh3A20 LYS 92 HG2 -0.32 0.07 -0.04 -0.04 1.46 1.14 1jh3A20 LYS 92 HG3 -0.36 -0.09 0.05 -0.04 1.46 1.03 1jh3A20 LYS 92 HD2 -0.34 0.01 0.03 -0.04 1.69 1.35 1jh3A20 LYS 92 HD3 -0.59 -0.04 0.11 -0.04 1.68 1.13 1jh3A20 LYS 92 HE2 -0.22 -0.04 0.07 -0.04 2.99 2.76 1jh3A20 LYS 92 HE3 -0.16 0.14 0.08 -0.04 2.99 3.01 1jh3A20 TYR 93 H -0.22 0.22 0.05 -0.55 8.29 7.79 1jh3A20 TYR 93 HA 0.00 0.28 0.87 -0.75 4.56 4.96 1jh3A20 TYR 93 HB2 0.22 0.06 0.21 -0.04 3.06 3.51 1jh3A20 TYR 93 HB3 -0.23 -0.04 -0.01 -0.04 2.98 2.66 1jh3A20 TYR 93 HD2 0.20 0.07 -0.33 -0.04 7.15 7.05 1jh3A20 TYR 93 HE2 0.04 -0.00 -0.12 -0.04 6.85 6.73 1jh3A20 TYR 94 H 0.36 0.49 0.19 -0.55 8.29 8.78 1jh3A20 TYR 94 HA 0.05 0.26 0.57 -0.75 4.56 4.68 1jh3A20 TYR 94 HB2 -0.00 -0.08 0.03 -0.04 3.06 2.97 1jh3A20 TYR 94 HB3 0.01 0.07 0.01 -0.04 2.98 3.03 1jh3A20 TYR 94 HD2 0.03 0.14 -0.11 -0.04 7.15 7.17 1jh3A20 TYR 94 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 1jh3A20 LEU 95 H 0.19 0.42 0.23 -0.55 8.37 8.66 1jh3A20 LEU 95 HA 0.03 0.19 0.99 -0.75 4.35 4.81 1jh3A20 LEU 95 HB2 0.07 0.07 -0.17 -0.04 1.64 1.58 1jh3A20 LEU 95 HB3 0.08 0.05 -0.01 -0.04 1.64 1.72 1jh3A20 LEU 95 HG 0.07 -0.04 -0.27 -0.04 1.64 1.36 1jh3A20 LEU 95 HD13 -0.22 -0.03 -0.06 -0.04 0.93 0.58 1jh3A20 LEU 95 HD23 -0.25 0.01 -0.17 -0.04 0.89 0.44 1jh3A20 ILE 96 H 0.09 0.55 0.35 -0.55 8.25 8.68 1jh3A20 ILE 96 HA 0.15 0.16 0.96 -0.75 4.18 4.71 1jh3A20 ILE 96 HB 0.03 -0.02 0.02 -0.04 1.89 1.88 1jh3A20 ILE 96 HG12 0.08 0.14 -0.32 -0.04 1.49 1.35 1jh3A20 ILE 96 HG13 0.05 -0.03 -0.53 -0.04 1.21 0.66 1jh3A20 ILE 96 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1jh3A20 ILE 96 HD13 -0.07 0.00 -0.28 -0.04 0.88 0.50 1jh3A20 ARG 97 H 0.05 0.64 0.30 -0.55 8.46 8.90 1jh3A20 ARG 97 HA -0.26 0.04 0.66 -0.75 4.34 4.03 1jh3A20 ARG 97 HB2 0.16 -0.01 -0.02 -0.04 1.90 1.98 1jh3A20 ARG 97 HB3 -0.04 0.03 0.04 -0.04 1.80 1.78 1jh3A20 ARG 97 HG2 -0.44 -0.19 0.26 -0.04 1.67 1.26 1jh3A20 ARG 97 HG3 -0.74 0.09 0.33 -0.04 1.67 1.31 1jh3A20 ARG 97 HD2 -0.23 -0.07 0.04 -0.04 3.22 2.92 1jh3A20 ARG 97 HD3 -0.20 0.12 0.11 -0.04 3.22 3.21 1jh3A20 TYR 98 H -0.25 0.31 0.24 -0.55 8.29 8.04 1jh3A20 TYR 98 HA 0.17 0.13 0.95 -0.75 4.56 5.05 1jh3A20 TYR 98 HB2 0.02 0.15 0.15 -0.04 3.06 3.34 1jh3A20 TYR 98 HB3 0.15 0.06 0.20 -0.04 2.98 3.35 1jh3A20 TYR 98 HD2 0.02 0.07 -0.03 -0.04 7.15 7.16 1jh3A20 TYR 98 HE2 -0.01 -0.06 -0.06 -0.04 6.85 6.68 1jh3A20 ALA 99 H 0.14 0.53 0.08 -0.55 8.40 8.61 1jh3A20 ALA 99 HA 0.05 0.23 0.58 -0.75 4.34 4.45 1jh3A20 ALA 99 HB3 0.01 0.02 -0.10 -0.04 1.41 1.29