============================================================================= 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 17.395 -11.902 -12.664 -99.200 -91.000 PHE 19 1.000 6.546 -1.831 6.070 -99.200 -91.000 PHE 25 1.000 -7.576 -8.252 1.272 -99.200 -91.000 HIS 27 0.900 -6.009 -9.743 -3.959 -99.200 -91.000 TYR 60 0.840 4.979 8.827 0.422 -99.200 -91.000 HIS 77 0.900 1.031 -3.424 -11.500 -99.200 -91.000 PHE 83 1.000 3.867 -11.218 2.641 -99.200 -91.000 TYR 93 0.840 4.503 3.503 8.090 -99.200 -91.000 TYR 94 0.840 -3.930 0.060 7.108 -99.200 -91.000 TYR 98 0.840 0.452 -12.595 -4.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh3A2 ALA 1 HA 0.09 -0.09 0.15 -0.75 4.34 3.74 1jh3A2 ALA 1 HB3 0.08 0.03 -0.12 -0.04 1.41 1.36 1jh3A2 LEU 2 H 0.16 -0.02 0.07 -0.55 8.37 8.04 1jh3A2 LEU 2 HA 0.01 0.17 0.50 -0.75 4.35 4.28 1jh3A2 LEU 2 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 1jh3A2 LEU 2 HB3 0.17 -0.09 0.18 -0.04 1.64 1.86 1jh3A2 LEU 2 HG -0.41 -0.02 -0.17 -0.04 1.64 1.01 1jh3A2 LEU 2 HD13 -0.09 0.00 0.02 -0.04 0.93 0.82 1jh3A2 LEU 2 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.76 1jh3A2 PHE 3 H 0.43 0.00 0.19 -0.55 8.34 8.40 1jh3A2 PHE 3 HA 0.01 0.02 0.39 -0.75 4.62 4.28 1jh3A2 PHE 3 HB2 0.01 -0.02 0.15 -0.04 3.15 3.26 1jh3A2 PHE 3 HB3 0.01 0.08 0.08 -0.04 3.06 3.19 1jh3A2 PHE 3 HD2 0.01 -0.04 0.09 -0.04 7.28 7.30 1jh3A2 PHE 3 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1jh3A2 PHE 3 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1jh3A2 SER 4 H 0.12 0.04 0.17 -0.55 8.46 8.24 1jh3A2 SER 4 HA 0.07 0.18 0.54 -0.75 4.49 4.53 1jh3A2 SER 4 HB2 0.06 0.00 0.12 -0.04 3.95 4.09 1jh3A2 SER 4 HB3 0.04 -0.06 0.18 -0.04 3.93 4.05 1jh3A2 GLY 5 H 0.05 0.15 0.06 -0.55 8.43 8.14 1jh3A2 GLY 5 HA2 0.04 0.01 0.39 -0.51 4.01 3.94 1jh3A2 GLY 5 HA3 0.04 0.10 0.57 -0.51 4.01 4.21 1jh3A2 ASP 6 H 0.06 0.48 -0.39 -0.55 8.40 8.00 1jh3A2 ASP 6 HA 0.04 0.14 0.19 -0.75 4.63 4.25 1jh3A2 ASP 6 HB2 0.06 0.04 -0.09 -0.04 2.71 2.68 1jh3A2 ASP 6 HB3 0.05 -0.11 0.05 -0.04 2.70 2.65 1jh3A2 ILE 7 H 0.05 0.21 0.15 -0.55 8.25 8.11 1jh3A2 ILE 7 HA 0.04 0.09 0.53 -0.75 4.18 4.09 1jh3A2 ILE 7 HB 0.05 -0.08 0.16 -0.04 1.89 1.98 1jh3A2 ILE 7 HG12 0.06 -0.05 0.22 -0.04 1.49 1.68 1jh3A2 ILE 7 HG13 0.05 -0.00 0.12 -0.04 1.21 1.34 1jh3A2 ILE 7 HG23 0.04 0.04 0.04 -0.04 0.93 1.00 1jh3A2 ILE 7 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 1jh3A2 ALA 8 H 0.04 0.52 0.23 -0.55 8.40 8.65 1jh3A2 ALA 8 HA 0.05 0.13 0.31 -0.75 4.34 4.08 1jh3A2 ALA 8 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 1jh3A2 ASN 9 H 0.04 0.02 -0.35 -0.55 8.53 7.69 1jh3A2 ASN 9 HA 0.02 0.12 0.53 -0.75 4.76 4.67 1jh3A2 ASN 9 HB2 0.03 -0.03 0.03 -0.04 2.88 2.86 1jh3A2 ASN 9 HB3 0.02 0.05 -0.05 -0.04 2.79 2.78 1jh3A2 ASN 9 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1jh3A2 ASN 9 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1jh3A2 LEU 10 H 0.05 0.21 -0.47 -0.55 8.37 7.62 1jh3A2 LEU 10 HA 0.08 0.10 0.59 -0.75 4.35 4.36 1jh3A2 LEU 10 HB2 0.07 0.12 0.23 -0.04 1.64 2.01 1jh3A2 LEU 10 HB3 0.08 -0.08 0.13 -0.04 1.64 1.73 1jh3A2 LEU 10 HG 0.06 -0.03 0.09 -0.04 1.64 1.72 1jh3A2 LEU 10 HD13 0.17 0.01 -0.04 -0.04 0.93 1.03 1jh3A2 LEU 10 HD23 0.06 0.04 -0.18 -0.04 0.89 0.77 1jh3A2 THR 11 H 0.03 0.24 -0.21 -0.55 8.28 7.80 1jh3A2 THR 11 HA 0.08 0.23 0.70 -0.75 4.39 4.65 1jh3A2 THR 11 HB 0.04 -0.21 0.08 -0.04 4.32 4.18 1jh3A2 THR 11 HG23 0.05 0.08 0.04 -0.04 1.22 1.34 1jh3A2 ALA 12 H 0.10 0.24 0.13 -0.55 8.40 8.32 1jh3A2 ALA 12 HA 0.03 0.10 0.41 -0.75 4.34 4.13 1jh3A2 ALA 12 HB3 0.31 0.05 0.08 -0.04 1.41 1.81 1jh3A2 ALA 13 H 0.04 0.15 0.03 -0.55 8.40 8.07 1jh3A2 ALA 13 HA -0.04 0.11 0.41 -0.75 4.34 4.07 1jh3A2 ALA 13 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1jh3A2 GLU 14 H -0.03 -0.02 -0.80 -0.55 8.60 7.21 1jh3A2 GLU 14 HA -0.07 0.13 0.41 -0.75 4.29 4.00 1jh3A2 GLU 14 HB2 -0.01 -0.05 0.00 -0.04 2.09 1.99 1jh3A2 GLU 14 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1jh3A2 GLU 14 HG2 -0.01 0.20 0.09 -0.04 2.34 2.58 1jh3A2 GLU 14 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 1jh3A2 ILE 15 H -0.06 0.54 -0.10 -0.55 8.25 8.09 1jh3A2 ILE 15 HA 0.19 0.09 0.61 -0.75 4.18 4.31 1jh3A2 ILE 15 HB -0.17 0.09 0.11 -0.04 1.89 1.87 1jh3A2 ILE 15 HG12 0.27 -0.01 -0.05 -0.04 1.49 1.67 1jh3A2 ILE 15 HG13 0.12 -0.01 -0.07 -0.04 1.21 1.20 1jh3A2 ILE 15 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 1jh3A2 ILE 15 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 1jh3A2 GLU 16 H -0.27 0.65 -0.08 -0.55 8.60 8.35 1jh3A2 GLU 16 HA -0.16 0.05 0.24 -0.75 4.29 3.67 1jh3A2 GLU 16 HB2 -0.12 -0.00 0.16 -0.04 2.09 2.09 1jh3A2 GLU 16 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 1jh3A2 GLU 16 HG2 -0.35 -0.02 -0.02 -0.04 2.34 1.91 1jh3A2 GLU 16 HG3 -0.40 0.09 -0.04 -0.04 2.34 1.94 1jh3A2 GLN 17 H -0.11 0.50 -0.14 -0.55 8.47 8.18 1jh3A2 GLN 17 HA -0.08 0.06 0.39 -0.75 4.36 3.98 1jh3A2 GLN 17 HB2 -0.06 -0.06 0.09 -0.04 2.15 2.09 1jh3A2 GLN 17 HB3 -0.08 0.14 0.16 -0.04 2.02 2.20 1jh3A2 GLN 17 HG2 -0.09 0.03 -0.11 -0.04 2.40 2.18 1jh3A2 GLN 17 HG3 -0.07 -0.01 0.06 -0.04 2.39 2.34 1jh3A2 GLN 17 HE21 -0.03 0.01 0.01 -0.04 6.97 6.91 1jh3A2 GLN 17 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 1jh3A2 GLY 18 H -0.23 0.16 -0.65 -0.55 8.43 7.17 1jh3A2 GLY 18 HA2 -0.42 -0.01 0.44 -0.51 4.01 3.52 1jh3A2 GLY 18 HA3 -0.81 0.10 0.36 -0.51 4.01 3.15 1jh3A2 PHE 19 H -0.17 0.61 -0.15 -0.55 8.34 8.08 1jh3A2 PHE 19 HA 0.05 0.10 0.74 -0.75 4.62 4.75 1jh3A2 PHE 19 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 1jh3A2 PHE 19 HB3 0.04 0.17 0.15 -0.04 3.06 3.38 1jh3A2 PHE 19 HD2 0.10 0.00 0.02 -0.04 7.28 7.36 1jh3A2 PHE 19 HE2 -0.10 -0.04 -0.07 -0.04 7.38 7.14 1jh3A2 PHE 19 HZ -0.09 -0.00 -0.10 -0.04 7.32 7.09 1jh3A2 LYS 20 H -0.03 0.32 -0.04 -0.55 8.42 8.11 1jh3A2 LYS 20 HA 0.02 0.08 0.41 -0.75 4.32 4.07 1jh3A2 LYS 20 HB2 -0.04 0.07 0.16 -0.04 1.87 2.01 1jh3A2 LYS 20 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1jh3A2 LYS 20 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 1jh3A2 LYS 20 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1jh3A2 LYS 20 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 1jh3A2 LYS 20 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 1jh3A2 LYS 20 HE2 -0.02 -0.06 -0.14 -0.04 2.99 2.72 1jh3A2 LYS 20 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1jh3A2 ASP 21 H 0.03 0.15 -1.00 -0.55 8.40 7.03 1jh3A2 ASP 21 HA -0.03 0.03 0.50 -0.75 4.63 4.37 1jh3A2 ASP 21 HB2 -0.03 0.00 0.04 -0.04 2.71 2.68 1jh3A2 ASP 21 HB3 -0.04 0.02 0.10 -0.04 2.70 2.74 1jh3A2 VAL 22 H -0.01 0.43 0.14 -0.55 8.24 8.25 1jh3A2 VAL 22 HA -0.07 0.12 0.77 -0.75 4.13 4.20 1jh3A2 VAL 22 HB -0.18 0.17 0.05 -0.04 2.12 2.12 1jh3A2 VAL 22 HG13 -0.49 -0.04 -0.01 -0.04 0.97 0.39 1jh3A2 VAL 22 HG23 -0.19 -0.03 -0.07 -0.04 0.95 0.62 1jh3A2 PRO 23 HA 0.07 0.08 0.63 -0.51 4.44 4.71 1jh3A2 PRO 23 HB2 0.11 0.11 0.15 -0.04 2.28 2.61 1jh3A2 PRO 23 HB3 0.07 -0.01 0.15 -0.04 2.02 2.19 1jh3A2 PRO 23 HG2 0.22 0.09 0.01 -0.04 2.03 2.32 1jh3A2 PRO 23 HG3 0.11 0.01 0.09 -0.04 2.03 2.20 1jh3A2 PRO 23 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 1jh3A2 PRO 23 HD3 0.04 0.13 0.18 -0.04 3.65 3.95 1jh3A2 SER 24 H 0.11 0.07 0.18 -0.55 8.46 8.27 1jh3A2 SER 24 HA 0.17 0.19 0.92 -0.75 4.49 5.01 1jh3A2 SER 24 HB2 0.13 -0.02 0.05 -0.04 3.95 4.08 1jh3A2 SER 24 HB3 0.11 0.02 -0.06 -0.04 3.93 3.96 1jh3A2 PHE 25 H 0.17 0.48 0.43 -0.55 8.34 8.86 1jh3A2 PHE 25 HA 0.00 0.12 0.44 -0.75 4.62 4.43 1jh3A2 PHE 25 HB2 -0.04 0.22 0.08 -0.04 3.15 3.37 1jh3A2 PHE 25 HB3 -0.06 -0.07 0.07 -0.04 3.06 2.96 1jh3A2 PHE 25 HD2 -0.12 0.01 -0.07 -0.04 7.28 7.06 1jh3A2 PHE 25 HE2 -0.19 -0.05 -0.10 -0.04 7.38 7.01 1jh3A2 PHE 25 HZ 0.02 -0.07 -0.09 -0.04 7.32 7.13 1jh3A2 VAL 26 H -1.22 0.36 0.14 -0.55 8.24 6.97 1jh3A2 VAL 26 HA -0.48 0.24 0.64 -0.75 4.13 3.78 1jh3A2 VAL 26 HB -0.18 0.03 -0.35 -0.04 2.12 1.57 1jh3A2 VAL 26 HG13 -0.18 0.00 -0.10 -0.04 0.97 0.64 1jh3A2 VAL 26 HG23 -0.12 -0.00 -0.42 -0.04 0.95 0.37 1jh3A2 HIS 27 H -0.25 0.46 0.33 -0.55 8.41 8.40 1jh3A2 HIS 27 HA -0.20 0.24 0.63 -0.75 4.63 4.55 1jh3A2 HIS 27 HB2 0.07 -0.03 0.15 -0.04 3.26 3.41 1jh3A2 HIS 27 HB3 0.17 0.07 0.04 -0.04 3.20 3.43 1jh3A2 HIS 27 HD2 0.06 -0.24 0.11 -0.04 6.97 6.86 1jh3A2 HIS 27 HE1 0.11 -0.03 -0.16 -0.04 7.75 7.62 1jh3A2 GLU 28 H 0.08 0.23 0.08 -0.55 8.60 8.45 1jh3A2 GLU 28 HA 0.01 0.05 0.69 -0.75 4.29 4.28 1jh3A2 GLU 28 HB2 0.00 0.00 0.08 -0.04 2.09 2.13 1jh3A2 GLU 28 HB3 -0.02 0.05 0.19 -0.04 1.99 2.17 1jh3A2 GLU 28 HG2 -0.03 0.00 0.06 -0.04 2.34 2.34 1jh3A2 GLU 28 HG3 -0.01 0.01 0.05 -0.04 2.34 2.34 1jh3A2 GLY 29 H 0.11 0.19 -0.29 -0.55 8.43 7.89 1jh3A2 GLY 29 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.68 1jh3A2 GLY 29 HA3 -0.13 0.04 0.31 -0.51 4.01 3.73 1jh3A2 GLY 30 H -0.12 0.02 0.04 -0.55 8.43 7.82 1jh3A2 GLY 30 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.78 1jh3A2 GLY 30 HA3 -0.12 0.20 0.55 -0.51 4.01 4.13 1jh3A2 ASP 31 H -0.02 0.14 0.11 -0.55 8.40 8.08 1jh3A2 ASP 31 HA 0.04 -0.03 0.62 -0.75 4.63 4.51 1jh3A2 ASP 31 HB2 0.06 -0.08 0.10 -0.04 2.71 2.75 1jh3A2 ASP 31 HB3 0.05 -0.00 0.12 -0.04 2.70 2.83 1jh3A2 VAL 32 H 0.03 0.12 0.11 -0.55 8.24 7.95 1jh3A2 VAL 32 HA 0.02 0.17 0.75 -0.75 4.13 4.31 1jh3A2 VAL 32 HB 0.17 0.03 -0.14 -0.04 2.12 2.14 1jh3A2 VAL 32 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 1jh3A2 VAL 32 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.62 1jh3A2 PRO 33 HA -0.05 0.23 0.45 -0.51 4.44 4.56 1jh3A2 PRO 33 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.21 1jh3A2 PRO 33 HB3 -0.01 0.10 0.10 -0.04 2.02 2.16 1jh3A2 PRO 33 HG2 -0.00 -0.14 0.06 -0.04 2.03 1.91 1jh3A2 PRO 33 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 1jh3A2 PRO 33 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1jh3A2 PRO 33 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 1jh3A2 LEU 34 H -0.05 0.48 0.29 -0.55 8.37 8.54 1jh3A2 LEU 34 HA -0.03 0.08 0.34 -0.75 4.35 3.98 1jh3A2 LEU 34 HB2 -0.04 0.03 0.06 -0.04 1.64 1.65 1jh3A2 LEU 34 HB3 -0.04 0.21 0.12 -0.04 1.64 1.88 1jh3A2 LEU 34 HG -0.03 0.01 -0.15 -0.04 1.64 1.42 1jh3A2 LEU 34 HD13 -0.03 0.04 -0.15 -0.04 0.93 0.76 1jh3A2 LEU 34 HD23 -0.03 -0.05 -0.08 -0.04 0.89 0.69 1jh3A2 VAL 35 H -0.03 0.07 -0.40 -0.55 8.24 7.33 1jh3A2 VAL 35 HA -0.05 0.12 0.23 -0.75 4.13 3.68 1jh3A2 VAL 35 HB -0.03 0.01 -0.00 -0.04 2.12 2.06 1jh3A2 VAL 35 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1jh3A2 VAL 35 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1jh3A2 GLU 36 H -0.02 0.50 -0.29 -0.55 8.60 8.25 1jh3A2 GLU 36 HA -0.05 0.18 0.88 -0.75 4.29 4.54 1jh3A2 GLU 36 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 1jh3A2 GLU 36 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1jh3A2 GLU 36 HG2 -0.01 -0.09 -0.11 -0.04 2.34 2.10 1jh3A2 GLU 36 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1jh3A2 LEU 37 H -0.02 0.45 -0.01 -0.55 8.37 8.24 1jh3A2 LEU 37 HA -0.11 0.06 0.17 -0.75 4.35 3.71 1jh3A2 LEU 37 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.47 1jh3A2 LEU 37 HB3 0.09 0.01 -0.11 -0.04 1.64 1.59 1jh3A2 LEU 37 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 1jh3A2 LEU 37 HD13 -0.04 -0.01 -0.32 -0.04 0.93 0.52 1jh3A2 LEU 37 HD23 0.02 0.01 -0.23 -0.04 0.89 0.65 1jh3A2 LEU 38 H -0.10 0.50 -0.23 -0.55 8.37 7.99 1jh3A2 LEU 38 HA -0.19 0.14 0.30 -0.75 4.35 3.86 1jh3A2 LEU 38 HB2 -0.12 -0.00 -0.03 -0.04 1.64 1.45 1jh3A2 LEU 38 HB3 -0.08 0.13 0.03 -0.04 1.64 1.68 1jh3A2 LEU 38 HG -0.13 -0.16 -0.36 -0.04 1.64 0.96 1jh3A2 LEU 38 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.61 1jh3A2 LEU 38 HD23 -0.08 -0.04 -0.21 -0.04 0.89 0.53 1jh3A2 VAL 39 H -0.16 0.14 -0.55 -0.55 8.24 7.12 1jh3A2 VAL 39 HA -0.15 0.06 0.30 -0.75 4.13 3.58 1jh3A2 VAL 39 HB -0.10 0.09 0.05 -0.04 2.12 2.11 1jh3A2 VAL 39 HG13 -0.09 -0.01 -0.03 -0.04 0.97 0.80 1jh3A2 VAL 39 HG23 -0.08 -0.02 0.01 -0.04 0.95 0.83 1jh3A2 SER 40 H -0.28 0.58 -0.07 -0.55 8.46 8.15 1jh3A2 SER 40 HA -0.29 0.07 0.45 -0.75 4.49 3.96 1jh3A2 SER 40 HB2 -0.28 0.14 0.08 -0.04 3.95 3.85 1jh3A2 SER 40 HB3 -1.18 0.01 -0.05 -0.04 3.93 2.67 1jh3A2 ALA 41 H -0.64 0.41 -0.36 -0.55 8.40 7.27 1jh3A2 ALA 41 HA -0.56 0.09 0.35 -0.75 4.34 3.47 1jh3A2 ALA 41 HB3 -0.19 -0.04 -0.01 -0.04 1.41 1.13 1jh3A2 GLY 42 H -0.32 0.21 -0.56 -0.55 8.43 7.22 1jh3A2 GLY 42 HA2 -0.19 0.02 0.11 -0.51 4.01 3.44 1jh3A2 GLY 42 HA3 -0.18 0.11 0.25 -0.51 4.01 3.68 1jh3A2 ILE 43 H -0.36 0.48 -0.01 -0.55 8.25 7.81 1jh3A2 ILE 43 HA -0.86 0.10 0.51 -0.75 4.18 3.17 1jh3A2 ILE 43 HB -0.25 0.02 0.05 -0.04 1.89 1.67 1jh3A2 ILE 43 HG12 -0.18 -0.06 -0.09 -0.04 1.49 1.12 1jh3A2 ILE 43 HG13 -0.36 -0.00 -0.06 -0.04 1.21 0.75 1jh3A2 ILE 43 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1jh3A2 ILE 43 HD13 -0.57 0.01 -0.32 -0.04 0.88 -0.04 1jh3A2 SER 44 H -0.17 0.22 -0.25 -0.55 8.46 7.72 1jh3A2 SER 44 HA -0.07 0.19 0.25 -0.75 4.49 4.11 1jh3A2 SER 44 HB2 -0.06 -0.01 -0.26 -0.04 3.95 3.57 1jh3A2 SER 44 HB3 -0.05 -0.19 -0.21 -0.04 3.93 3.44 1jh3A2 PRO 45 HA -0.09 0.14 0.46 -0.51 4.44 4.44 1jh3A2 PRO 45 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.20 1jh3A2 PRO 45 HB3 -0.08 0.17 0.07 -0.04 2.02 2.13 1jh3A2 PRO 45 HG2 -0.04 -0.03 -0.03 -0.04 2.03 1.90 1jh3A2 PRO 45 HG3 -0.04 0.11 0.01 -0.04 2.03 2.07 1jh3A2 PRO 45 HD2 -0.04 0.03 0.11 -0.04 3.68 3.73 1jh3A2 PRO 45 HD3 -0.07 0.28 -0.06 -0.04 3.65 3.76 1jh3A2 SER 46 H -0.04 0.13 -0.31 -0.55 8.46 7.69 1jh3A2 SER 46 HA -0.03 0.15 0.43 -0.75 4.49 4.29 1jh3A2 SER 46 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 1jh3A2 SER 46 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 1jh3A2 LYS 47 H -0.03 0.32 0.21 -0.55 8.42 8.37 1jh3A2 LYS 47 HA -0.03 0.10 0.04 -0.75 4.32 3.67 1jh3A2 LYS 47 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 1jh3A2 LYS 47 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1jh3A2 LYS 47 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 1jh3A2 LYS 47 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 1jh3A2 LYS 47 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1jh3A2 LYS 47 HD3 -0.03 0.06 0.04 -0.04 1.68 1.71 1jh3A2 LYS 47 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1jh3A2 LYS 47 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.87 1jh3A2 ARG 48 H -0.02 0.09 -0.23 -0.55 8.46 7.75 1jh3A2 ARG 48 HA -0.02 0.09 0.57 -0.75 4.34 4.24 1jh3A2 ARG 48 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1jh3A2 ARG 48 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1jh3A2 ARG 48 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.59 1jh3A2 ARG 48 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.62 1jh3A2 ARG 48 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 1jh3A2 ARG 48 HD3 -0.01 0.02 -0.54 -0.04 3.22 2.65 1jh3A2 GLN 49 H -0.02 0.20 -0.10 -0.55 8.47 8.01 1jh3A2 GLN 49 HA -0.01 0.06 0.37 -0.75 4.36 4.02 1jh3A2 GLN 49 HB2 -0.02 -0.04 0.13 -0.04 2.15 2.18 1jh3A2 GLN 49 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.97 1jh3A2 GLN 49 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 1jh3A2 GLN 49 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.30 1jh3A2 GLN 49 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1jh3A2 GLN 49 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1jh3A2 ALA 50 H -0.03 0.60 -0.25 -0.55 8.40 8.17 1jh3A2 ALA 50 HA -0.05 0.04 0.20 -0.75 4.34 3.78 1jh3A2 ALA 50 HB3 -0.05 0.06 -0.10 -0.04 1.41 1.28 1jh3A2 ARG 51 H -0.03 0.59 -0.16 -0.55 8.46 8.31 1jh3A2 ARG 51 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 1jh3A2 ARG 51 HB2 -0.02 0.11 0.18 -0.04 1.90 2.14 1jh3A2 ARG 51 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1jh3A2 ARG 51 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 1jh3A2 ARG 51 HG3 -0.02 0.07 0.07 -0.04 1.67 1.75 1jh3A2 ARG 51 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1jh3A2 ARG 51 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 1jh3A2 GLU 52 H -0.02 0.52 -0.31 -0.55 8.60 8.24 1jh3A2 GLU 52 HA -0.02 0.04 0.82 -0.75 4.29 4.37 1jh3A2 GLU 52 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 1jh3A2 GLU 52 HB3 -0.01 0.10 0.11 -0.04 1.99 2.15 1jh3A2 GLU 52 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.02 1jh3A2 GLU 52 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1jh3A2 ASP 53 H -0.02 0.81 0.07 -0.55 8.40 8.71 1jh3A2 ASP 53 HA -0.01 -0.02 0.35 -0.75 4.63 4.20 1jh3A2 ASP 53 HB2 -0.03 0.10 -0.00 -0.04 2.71 2.74 1jh3A2 ASP 53 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.51 1jh3A2 ILE 54 H -0.03 0.25 -0.67 -0.55 8.25 7.25 1jh3A2 ILE 54 HA -0.04 0.12 0.79 -0.75 4.18 4.30 1jh3A2 ILE 54 HB -0.03 0.10 0.08 -0.04 1.89 2.01 1jh3A2 ILE 54 HG12 -0.04 -0.06 -0.22 -0.04 1.49 1.13 1jh3A2 ILE 54 HG13 -0.04 0.14 -0.22 -0.04 1.21 1.05 1jh3A2 ILE 54 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.62 1jh3A2 ILE 54 HD13 -0.04 -0.06 -0.26 -0.04 0.88 0.48 1jh3A2 GLN 55 H -0.03 0.50 0.11 -0.55 8.47 8.50 1jh3A2 GLN 55 HA -0.03 0.12 0.31 -0.75 4.36 4.01 1jh3A2 GLN 55 HB2 -0.02 0.03 0.27 -0.04 2.15 2.38 1jh3A2 GLN 55 HB3 -0.02 -0.09 0.15 -0.04 2.02 2.01 1jh3A2 GLN 55 HG2 -0.02 -0.06 0.13 -0.04 2.40 2.42 1jh3A2 GLN 55 HG3 -0.02 0.05 0.19 -0.04 2.39 2.57 1jh3A2 GLN 55 HE21 -0.01 -0.03 0.05 -0.04 6.97 6.94 1jh3A2 GLN 55 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 1jh3A2 ASN 56 H -0.04 0.44 -0.62 -0.55 8.53 7.77 1jh3A2 ASN 56 HA -0.04 0.08 0.96 -0.75 4.76 5.00 1jh3A2 ASN 56 HB2 -0.04 0.09 -0.00 -0.04 2.88 2.89 1jh3A2 ASN 56 HB3 -0.05 -0.11 -0.16 -0.04 2.79 2.43 1jh3A2 ASN 56 HD21 -0.02 0.03 -0.11 -0.04 7.03 6.88 1jh3A2 ASN 56 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 1jh3A2 GLY 57 H -0.07 0.21 0.10 -0.55 8.43 8.13 1jh3A2 GLY 57 HA2 -0.19 0.08 0.35 -0.51 4.01 3.75 1jh3A2 GLY 57 HA3 -0.12 0.04 0.34 -0.51 4.01 3.77 1jh3A2 ALA 58 H -0.18 0.44 -1.21 -0.55 8.40 6.91 1jh3A2 ALA 58 HA -0.54 0.17 0.54 -0.75 4.34 3.76 1jh3A2 ALA 58 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 1jh3A2 ILE 59 H -0.19 0.54 0.15 -0.55 8.25 8.20 1jh3A2 ILE 59 HA 0.00 0.22 0.64 -0.75 4.18 4.29 1jh3A2 ILE 59 HB -0.02 0.03 0.16 -0.04 1.89 2.02 1jh3A2 ILE 59 HG12 0.02 -0.08 -0.21 -0.04 1.49 1.18 1jh3A2 ILE 59 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 1jh3A2 ILE 59 HG23 -0.07 -0.06 0.17 -0.04 0.93 0.93 1jh3A2 ILE 59 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 1jh3A2 TYR 60 H 0.14 0.76 -0.14 -0.55 8.29 8.50 1jh3A2 TYR 60 HA -0.02 0.15 0.28 -0.75 4.56 4.21 1jh3A2 TYR 60 HB2 -0.06 0.03 0.04 -0.04 3.06 3.03 1jh3A2 TYR 60 HB3 -0.04 -0.10 -0.47 -0.04 2.98 2.33 1jh3A2 TYR 60 HD2 -0.01 0.11 -0.10 -0.04 7.15 7.11 1jh3A2 TYR 60 HE2 0.01 -0.02 0.03 -0.04 6.85 6.83 1jh3A2 VAL 61 H 0.04 0.75 0.26 -0.55 8.24 8.73 1jh3A2 VAL 61 HA -0.01 0.22 0.90 -0.75 4.13 4.49 1jh3A2 VAL 61 HB 0.02 0.02 0.16 -0.04 2.12 2.28 1jh3A2 VAL 61 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 1jh3A2 VAL 61 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1jh3A2 ASN 62 H -0.07 0.56 0.21 -0.55 8.53 8.68 1jh3A2 ASN 62 HA -0.05 -0.02 0.33 -0.75 4.76 4.28 1jh3A2 ASN 62 HB2 0.03 0.16 -0.16 -0.04 2.88 2.87 1jh3A2 ASN 62 HB3 0.03 -0.01 0.15 -0.04 2.79 2.91 1jh3A2 ASN 62 HD21 0.04 -0.06 0.07 -0.04 7.03 7.04 1jh3A2 ASN 62 HD22 0.03 0.06 0.11 -0.04 7.74 7.89 1jh3A2 GLY 63 H 0.02 0.04 -1.36 -0.55 8.43 6.58 1jh3A2 GLY 63 HA2 -0.05 0.01 0.16 -0.51 4.01 3.63 1jh3A2 GLY 63 HA3 -0.01 0.16 0.59 -0.51 4.01 4.23 1jh3A2 GLU 64 H 0.07 0.60 -0.08 -0.55 8.60 8.64 1jh3A2 GLU 64 HA 0.12 0.13 0.79 -0.75 4.29 4.57 1jh3A2 GLU 64 HB2 0.05 -0.01 -0.12 -0.04 2.09 1.97 1jh3A2 GLU 64 HB3 0.05 0.09 0.13 -0.04 1.99 2.22 1jh3A2 GLU 64 HG2 0.04 0.01 -0.04 -0.04 2.34 2.30 1jh3A2 GLU 64 HG3 0.04 0.06 -0.14 -0.04 2.34 2.27 1jh3A2 ARG 65 H 0.15 0.18 0.11 -0.55 8.46 8.35 1jh3A2 ARG 65 HA -0.26 0.11 0.38 -0.75 4.34 3.82 1jh3A2 ARG 65 HB2 -0.49 0.10 -0.02 -0.04 1.90 1.45 1jh3A2 ARG 65 HB3 0.03 -0.02 0.18 -0.04 1.80 1.94 1jh3A2 ARG 65 HG2 -0.16 -0.04 -0.19 -0.04 1.67 1.23 1jh3A2 ARG 65 HG3 -0.20 0.19 0.10 -0.04 1.67 1.72 1jh3A2 ARG 65 HD2 -0.02 -0.02 0.09 -0.04 3.22 3.23 1jh3A2 ARG 65 HD3 -0.05 -0.05 -0.00 -0.04 3.22 3.08 1jh3A2 LEU 66 H -0.08 0.64 0.31 -0.55 8.37 8.70 1jh3A2 LEU 66 HA -0.02 0.07 0.83 -0.75 4.35 4.48 1jh3A2 LEU 66 HB2 0.00 0.03 0.19 -0.04 1.64 1.82 1jh3A2 LEU 66 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 1jh3A2 LEU 66 HG 0.02 -0.06 -0.76 -0.04 1.64 0.81 1jh3A2 LEU 66 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1jh3A2 LEU 66 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 1jh3A2 GLN 67 H -0.04 0.15 -0.04 -0.55 8.47 7.99 1jh3A2 GLN 67 HA -0.05 0.29 0.62 -0.75 4.36 4.47 1jh3A2 GLN 67 HB2 -0.04 -0.05 -0.00 -0.04 2.15 2.02 1jh3A2 GLN 67 HB3 -0.08 0.15 -0.44 -0.04 2.02 1.61 1jh3A2 GLN 67 HG2 -0.04 0.22 -0.16 -0.04 2.40 2.37 1jh3A2 GLN 67 HG3 -0.06 -0.08 -0.18 -0.04 2.39 2.02 1jh3A2 GLN 67 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.90 1jh3A2 GLN 67 HE22 -0.01 -0.04 -0.10 -0.04 7.69 7.50 1jh3A2 ASP 68 H -0.01 0.22 -0.40 -0.55 8.40 7.67 1jh3A2 ASP 68 HA -0.01 0.21 0.88 -0.75 4.63 4.95 1jh3A2 ASP 68 HB2 -0.00 0.10 -0.29 -0.04 2.71 2.48 1jh3A2 ASP 68 HB3 0.01 -0.01 -0.11 -0.04 2.70 2.55 1jh3A2 VAL 69 H -0.00 0.20 0.16 -0.55 8.24 8.05 1jh3A2 VAL 69 HA -0.02 0.20 0.58 -0.75 4.13 4.13 1jh3A2 VAL 69 HB -0.01 -0.00 0.17 -0.04 2.12 2.23 1jh3A2 VAL 69 HG13 0.01 0.03 0.07 -0.04 0.97 1.03 1jh3A2 VAL 69 HG23 -0.01 0.00 0.00 -0.04 0.95 0.91 1jh3A2 GLY 70 H 0.03 0.05 -0.09 -0.55 8.43 7.87 1jh3A2 GLY 70 HA2 0.10 0.11 0.32 -0.51 4.01 4.03 1jh3A2 GLY 70 HA3 0.05 0.03 0.22 -0.51 4.01 3.79 1jh3A2 ALA 71 H 0.06 0.03 -1.06 -0.55 8.40 6.88 1jh3A2 ALA 71 HA 0.10 0.17 0.82 -0.75 4.34 4.67 1jh3A2 ALA 71 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1jh3A2 ILE 72 H 0.02 0.43 0.18 -0.55 8.25 8.33 1jh3A2 ILE 72 HA -0.05 0.16 0.67 -0.75 4.18 4.20 1jh3A2 ILE 72 HB -0.04 -0.08 -0.01 -0.04 1.89 1.71 1jh3A2 ILE 72 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 1jh3A2 ILE 72 HG13 0.07 0.17 -0.63 -0.04 1.21 0.78 1jh3A2 ILE 72 HG23 -0.00 0.04 -0.21 -0.04 0.93 0.72 1jh3A2 ILE 72 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1jh3A2 LEU 73 H -1.10 0.13 -0.09 -0.55 8.37 6.76 1jh3A2 LEU 73 HA -0.18 0.11 0.80 -0.75 4.35 4.32 1jh3A2 LEU 73 HB2 -0.36 -0.07 0.15 -0.04 1.64 1.33 1jh3A2 LEU 73 HB3 -0.10 -0.20 0.02 -0.04 1.64 1.32 1jh3A2 LEU 73 HG -0.42 0.16 -0.31 -0.04 1.64 1.03 1jh3A2 LEU 73 HD13 0.10 0.00 -0.12 -0.04 0.93 0.87 1jh3A2 LEU 73 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.63 1jh3A2 THR 74 H -0.02 0.04 0.13 -0.55 8.28 7.89 1jh3A2 THR 74 HA 0.12 0.29 0.42 -0.75 4.39 4.46 1jh3A2 THR 74 HB 0.34 -0.14 0.06 -0.04 4.32 4.53 1jh3A2 THR 74 HG23 0.24 0.01 -0.14 -0.04 1.22 1.29 1jh3A2 ALA 75 H 0.12 0.18 0.03 -0.55 8.40 8.19 1jh3A2 ALA 75 HA 0.06 0.20 0.52 -0.75 4.34 4.37 1jh3A2 ALA 75 HB3 -0.21 -0.02 -0.09 -0.04 1.41 1.05 1jh3A2 GLU 76 H 0.37 0.07 -0.13 -0.55 8.60 8.36 1jh3A2 GLU 76 HA 0.14 0.17 0.48 -0.75 4.29 4.33 1jh3A2 GLU 76 HB2 0.08 0.07 -0.06 -0.04 2.09 2.14 1jh3A2 GLU 76 HB3 0.09 0.13 0.01 -0.04 1.99 2.18 1jh3A2 GLU 76 HG2 0.26 -0.08 0.01 -0.04 2.34 2.49 1jh3A2 GLU 76 HG3 0.15 -0.09 -0.02 -0.04 2.34 2.34 1jh3A2 HIS 77 H 0.22 -0.02 -0.68 -0.55 8.41 7.39 1jh3A2 HIS 77 HA 0.04 0.14 0.55 -0.75 4.63 4.60 1jh3A2 HIS 77 HB2 0.05 -0.18 0.07 -0.04 3.26 3.16 1jh3A2 HIS 77 HB3 0.06 0.14 0.03 -0.04 3.20 3.38 1jh3A2 HIS 77 HD2 0.03 -0.08 -0.01 -0.04 6.97 6.86 1jh3A2 HIS 77 HE1 0.02 0.06 -0.98 -0.04 7.75 6.80 1jh3A2 ARG 78 H 0.15 0.11 -0.39 -0.55 8.46 7.78 1jh3A2 ARG 78 HA 0.13 0.26 1.04 -0.75 4.34 5.01 1jh3A2 ARG 78 HB2 0.10 0.01 -0.04 -0.04 1.90 1.94 1jh3A2 ARG 78 HB3 0.08 -0.08 0.15 -0.04 1.80 1.90 1jh3A2 ARG 78 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 1jh3A2 ARG 78 HG3 0.06 -0.04 -0.07 -0.04 1.67 1.58 1jh3A2 ARG 78 HD2 0.15 0.10 0.02 -0.04 3.22 3.45 1jh3A2 ARG 78 HD3 0.07 -0.04 -0.03 -0.04 3.22 3.17 1jh3A2 LEU 79 H 0.09 0.30 0.32 -0.55 8.37 8.54 1jh3A2 LEU 79 HA 0.06 0.10 0.81 -0.75 4.35 4.58 1jh3A2 LEU 79 HB2 0.09 -0.17 0.11 -0.04 1.64 1.64 1jh3A2 LEU 79 HB3 0.08 0.13 0.21 -0.04 1.64 2.02 1jh3A2 LEU 79 HG 0.09 0.10 0.33 -0.04 1.64 2.12 1jh3A2 LEU 79 HD13 0.13 0.01 0.06 -0.04 0.93 1.08 1jh3A2 LEU 79 HD23 0.07 -0.02 0.06 -0.04 0.89 0.95 1jh3A2 GLU 80 H 0.07 0.16 0.06 -0.55 8.60 8.34 1jh3A2 GLU 80 HA 0.04 0.10 0.43 -0.75 4.29 4.10 1jh3A2 GLU 80 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 1jh3A2 GLU 80 HB3 0.07 -0.00 0.07 -0.04 1.99 2.09 1jh3A2 GLU 80 HG2 0.09 -0.14 -0.14 -0.04 2.34 2.11 1jh3A2 GLU 80 HG3 0.09 0.10 -0.54 -0.04 2.34 1.94 1jh3A2 GLY 81 H 0.11 0.01 -0.83 -0.55 8.43 7.17 1jh3A2 GLY 81 HA2 0.22 -0.15 -0.08 -0.51 4.01 3.48 1jh3A2 GLY 81 HA3 0.13 0.17 0.63 -0.51 4.01 4.43 1jh3A2 ARG 82 H 0.13 0.06 -0.02 -0.55 8.46 8.08 1jh3A2 ARG 82 HA 0.10 0.19 0.69 -0.75 4.34 4.57 1jh3A2 ARG 82 HB2 0.15 -0.01 -0.07 -0.04 1.90 1.92 1jh3A2 ARG 82 HB3 0.29 -0.01 -0.02 -0.04 1.80 2.01 1jh3A2 ARG 82 HG2 0.17 -0.15 0.04 -0.04 1.67 1.68 1jh3A2 ARG 82 HG3 0.14 0.01 0.11 -0.04 1.67 1.90 1jh3A2 ARG 82 HD2 0.10 0.18 -0.36 -0.04 3.22 3.10 1jh3A2 ARG 82 HD3 0.10 0.03 -0.09 -0.04 3.22 3.22 1jh3A2 PHE 83 H 0.17 0.23 0.25 -0.55 8.34 8.44 1jh3A2 PHE 83 HA -0.19 0.13 0.71 -0.75 4.62 4.52 1jh3A2 PHE 83 HB2 0.01 -0.05 -0.07 -0.04 3.15 3.00 1jh3A2 PHE 83 HB3 -0.01 0.05 0.16 -0.04 3.06 3.22 1jh3A2 PHE 83 HD2 -0.01 -0.04 -0.17 -0.04 7.28 7.01 1jh3A2 PHE 83 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.25 1jh3A2 PHE 83 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 1jh3A2 THR 84 H 0.16 0.60 0.41 -0.55 8.28 8.90 1jh3A2 THR 84 HA 0.05 0.05 0.30 -0.75 4.39 4.04 1jh3A2 THR 84 HB 0.01 -0.06 -0.08 -0.04 4.32 4.15 1jh3A2 THR 84 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1jh3A2 VAL 85 H -0.05 0.13 0.23 -0.55 8.24 7.99 1jh3A2 VAL 85 HA -0.13 0.38 1.01 -0.75 4.13 4.64 1jh3A2 VAL 85 HB -0.43 -0.01 -0.03 -0.04 2.12 1.61 1jh3A2 VAL 85 HG13 -0.33 -0.02 -0.03 -0.04 0.97 0.54 1jh3A2 VAL 85 HG23 -1.41 0.07 -0.18 -0.04 0.95 -0.61 1jh3A2 ILE 86 H -0.08 0.83 0.10 -0.55 8.25 8.55 1jh3A2 ILE 86 HA -0.01 0.08 0.69 -0.75 4.18 4.19 1jh3A2 ILE 86 HB 0.09 0.03 0.06 -0.04 1.89 2.02 1jh3A2 ILE 86 HG12 -0.00 -0.08 -0.58 -0.04 1.49 0.79 1jh3A2 ILE 86 HG13 -0.00 -0.02 -0.24 -0.04 1.21 0.90 1jh3A2 ILE 86 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 1jh3A2 ILE 86 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1jh3A2 ARG 87 H 0.03 0.60 0.00 -0.55 8.46 8.53 1jh3A2 ARG 87 HA 0.27 0.25 0.84 -0.75 4.34 4.94 1jh3A2 ARG 87 HB2 0.08 -0.08 0.19 -0.04 1.90 2.05 1jh3A2 ARG 87 HB3 -0.07 0.05 -0.01 -0.04 1.80 1.72 1jh3A2 ARG 87 HG2 -0.40 -0.01 -0.15 -0.04 1.67 1.06 1jh3A2 ARG 87 HG3 -0.19 0.05 -0.08 -0.04 1.67 1.41 1jh3A2 ARG 87 HD2 -0.28 -0.03 -0.06 -0.04 3.22 2.81 1jh3A2 ARG 87 HD3 -0.70 0.04 -0.08 -0.04 3.22 2.43 1jh3A2 ARG 88 H 0.20 0.65 0.18 -0.55 8.46 8.94 1jh3A2 ARG 88 HA 0.09 0.16 0.88 -0.75 4.34 4.71 1jh3A2 ARG 88 HB2 0.08 0.02 0.04 -0.04 1.90 2.00 1jh3A2 ARG 88 HB3 0.16 0.05 0.15 -0.04 1.80 2.12 1jh3A2 ARG 88 HG2 0.06 0.03 -0.05 -0.04 1.67 1.67 1jh3A2 ARG 88 HG3 0.08 -0.19 -0.18 -0.04 1.67 1.33 1jh3A2 ARG 88 HD2 0.02 0.20 0.02 -0.04 3.22 3.41 1jh3A2 ARG 88 HD3 0.01 -0.06 0.01 -0.04 3.22 3.15 1jh3A2 GLY 89 H 0.17 0.84 0.22 -0.55 8.43 9.12 1jh3A2 GLY 89 HA2 0.18 0.10 0.23 -0.51 4.01 4.01 1jh3A2 GLY 89 HA3 0.17 -0.01 0.34 -0.51 4.01 4.00 1jh3A2 LYS 90 H 0.07 0.04 -0.43 -0.55 8.42 7.54 1jh3A2 LYS 90 HA 0.04 0.07 0.59 -0.75 4.32 4.27 1jh3A2 LYS 90 HB2 0.03 -0.06 0.02 -0.04 1.87 1.82 1jh3A2 LYS 90 HB3 0.04 0.01 -0.04 -0.04 1.79 1.75 1jh3A2 LYS 90 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 1jh3A2 LYS 90 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1jh3A2 LYS 90 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1jh3A2 LYS 90 HD3 0.01 -0.05 0.02 -0.04 1.68 1.63 1jh3A2 LYS 90 HE2 0.02 -0.01 0.12 -0.04 2.99 3.08 1jh3A2 LYS 90 HE3 0.02 0.12 0.17 -0.04 2.99 3.26 1jh3A2 LYS 91 H 0.08 0.61 -0.26 -0.55 8.42 8.29 1jh3A2 LYS 91 HA 0.01 0.08 0.70 -0.75 4.32 4.36 1jh3A2 LYS 91 HB2 0.10 -0.11 -0.24 -0.04 1.87 1.58 1jh3A2 LYS 91 HB3 0.18 0.05 0.13 -0.04 1.79 2.11 1jh3A2 LYS 91 HG2 0.26 -0.02 0.10 -0.04 1.46 1.76 1jh3A2 LYS 91 HG3 0.05 0.01 0.13 -0.04 1.46 1.61 1jh3A2 LYS 91 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 1jh3A2 LYS 91 HD3 0.06 0.02 -0.06 -0.04 1.68 1.65 1jh3A2 LYS 91 HE2 0.11 -0.11 -0.01 -0.04 2.99 2.93 1jh3A2 LYS 91 HE3 0.13 0.16 0.14 -0.04 2.99 3.38 1jh3A2 LYS 92 H -0.14 0.06 0.12 -0.55 8.42 7.91 1jh3A2 LYS 92 HA -0.39 0.23 0.81 -0.75 4.32 4.22 1jh3A2 LYS 92 HB2 -0.33 0.02 0.06 -0.04 1.87 1.59 1jh3A2 LYS 92 HB3 -0.54 0.03 0.11 -0.04 1.79 1.35 1jh3A2 LYS 92 HG2 -0.40 0.04 0.04 -0.04 1.46 1.10 1jh3A2 LYS 92 HG3 -1.03 0.05 0.12 -0.04 1.46 0.56 1jh3A2 LYS 92 HD2 -0.26 0.01 -0.02 -0.04 1.69 1.38 1jh3A2 LYS 92 HD3 -0.38 0.01 0.01 -0.04 1.68 1.28 1jh3A2 LYS 92 HE2 -0.54 0.05 0.01 -0.04 2.99 2.47 1jh3A2 LYS 92 HE3 -0.24 -0.01 -0.13 -0.04 2.99 2.56 1jh3A2 TYR 93 H -0.34 0.16 0.06 -0.55 8.29 7.62 1jh3A2 TYR 93 HA -0.07 0.26 0.73 -0.75 4.56 4.74 1jh3A2 TYR 93 HB2 0.11 0.03 0.21 -0.04 3.06 3.38 1jh3A2 TYR 93 HB3 -0.29 -0.04 -0.04 -0.04 2.98 2.57 1jh3A2 TYR 93 HD2 0.18 0.07 -0.22 -0.04 7.15 7.15 1jh3A2 TYR 93 HE2 0.05 0.04 -0.05 -0.04 6.85 6.86 1jh3A2 TYR 94 H 0.26 0.47 0.21 -0.55 8.29 8.67 1jh3A2 TYR 94 HA 0.04 0.22 0.43 -0.75 4.56 4.50 1jh3A2 TYR 94 HB2 -0.00 -0.06 0.03 -0.04 3.06 2.98 1jh3A2 TYR 94 HB3 0.02 0.05 -0.01 -0.04 2.98 2.99 1jh3A2 TYR 94 HD2 0.01 0.13 -0.04 -0.04 7.15 7.21 1jh3A2 TYR 94 HE2 -0.00 0.00 0.01 -0.04 6.85 6.82 1jh3A2 LEU 95 H 0.22 0.38 0.25 -0.55 8.37 8.68 1jh3A2 LEU 95 HA 0.05 0.19 0.92 -0.75 4.35 4.75 1jh3A2 LEU 95 HB2 0.12 0.16 -0.08 -0.04 1.64 1.79 1jh3A2 LEU 95 HB3 0.12 -0.05 0.07 -0.04 1.64 1.73 1jh3A2 LEU 95 HG 0.04 0.00 -0.10 -0.04 1.64 1.55 1jh3A2 LEU 95 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1jh3A2 LEU 95 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.74 1jh3A2 ILE 96 H 0.09 0.68 0.40 -0.55 8.25 8.88 1jh3A2 ILE 96 HA 0.11 0.18 0.97 -0.75 4.18 4.68 1jh3A2 ILE 96 HB 0.03 -0.03 -0.03 -0.04 1.89 1.82 1jh3A2 ILE 96 HG12 0.01 -0.04 -0.25 -0.04 1.49 1.17 1jh3A2 ILE 96 HG13 0.10 0.07 -0.19 -0.04 1.21 1.14 1jh3A2 ILE 96 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1jh3A2 ILE 96 HD13 0.05 0.05 -0.51 -0.04 0.88 0.43 1jh3A2 ARG 97 H -0.08 0.71 0.35 -0.55 8.46 8.88 1jh3A2 ARG 97 HA -0.45 0.02 0.59 -0.75 4.34 3.75 1jh3A2 ARG 97 HB2 -0.13 0.00 -0.02 -0.04 1.90 1.72 1jh3A2 ARG 97 HB3 -0.27 0.06 0.09 -0.04 1.80 1.63 1jh3A2 ARG 97 HG2 -0.79 -0.24 0.31 -0.04 1.67 0.91 1jh3A2 ARG 97 HG3 -1.17 0.04 0.37 -0.04 1.67 0.88 1jh3A2 ARG 97 HD2 -1.09 -0.06 0.06 -0.04 3.22 2.08 1jh3A2 ARG 97 HD3 -0.41 0.15 0.17 -0.04 3.22 3.09 1jh3A2 TYR 98 H -0.58 0.35 0.28 -0.55 8.29 7.79 1jh3A2 TYR 98 HA 0.07 0.19 0.91 -0.75 4.56 4.97 1jh3A2 TYR 98 HB2 -0.01 0.08 0.13 -0.04 3.06 3.22 1jh3A2 TYR 98 HB3 0.15 -0.03 0.13 -0.04 2.98 3.19 1jh3A2 TYR 98 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.08 1jh3A2 TYR 98 HE2 -0.03 -0.09 -0.04 -0.04 6.85 6.65 1jh3A2 ALA 99 H 0.10 0.52 0.29 -0.55 8.40 8.77 1jh3A2 ALA 99 HA -0.01 0.13 0.20 -0.75 4.34 3.90 1jh3A2 ALA 99 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37