============================================================================= 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 21.406 -12.963 1.405 -99.200 -91.000 PHE 19 1.000 7.262 -1.923 6.088 -99.200 -91.000 PHE 25 1.000 -7.481 -8.039 1.634 -99.200 -91.000 HIS 27 0.900 -5.648 -8.987 -3.548 -99.200 -91.000 TYR 60 0.840 3.950 8.531 1.663 -99.200 -91.000 HIS 77 0.900 0.513 -3.177 -11.638 -99.200 -91.000 PHE 83 1.000 4.221 -11.294 2.274 -99.200 -91.000 TYR 93 0.840 5.103 1.259 8.915 -99.200 -91.000 TYR 94 0.840 -2.596 1.347 6.065 -99.200 -91.000 TYR 98 0.840 0.270 -12.649 -4.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh3A4 ALA 1 HA 0.06 0.02 0.13 -0.75 4.34 3.79 1jh3A4 ALA 1 HB3 0.06 -0.03 0.11 -0.04 1.41 1.51 1jh3A4 LEU 2 H 0.08 -0.01 0.10 -0.55 8.37 7.98 1jh3A4 LEU 2 HA 0.10 0.01 0.36 -0.75 4.35 4.07 1jh3A4 LEU 2 HB2 0.07 -0.19 0.17 -0.04 1.64 1.65 1jh3A4 LEU 2 HB3 0.07 0.19 -0.01 -0.04 1.64 1.84 1jh3A4 LEU 2 HG 0.08 -0.03 0.05 -0.04 1.64 1.69 1jh3A4 LEU 2 HD13 0.07 0.02 0.02 -0.04 0.93 1.00 1jh3A4 LEU 2 HD23 0.08 -0.01 0.07 -0.04 0.89 0.99 1jh3A4 PHE 3 H 0.21 0.09 0.17 -0.55 8.34 8.25 1jh3A4 PHE 3 HA 0.00 0.08 0.61 -0.75 4.62 4.55 1jh3A4 PHE 3 HB2 0.01 0.10 0.13 -0.04 3.15 3.34 1jh3A4 PHE 3 HB3 0.01 -0.04 0.20 -0.04 3.06 3.19 1jh3A4 PHE 3 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 1jh3A4 PHE 3 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.32 1jh3A4 PHE 3 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1jh3A4 SER 4 H -0.25 0.16 0.16 -0.55 8.46 7.98 1jh3A4 SER 4 HA -0.13 0.04 0.25 -0.75 4.49 3.89 1jh3A4 SER 4 HB2 -0.10 0.16 0.16 -0.04 3.95 4.14 1jh3A4 SER 4 HB3 -0.09 -0.06 0.22 -0.04 3.93 3.95 1jh3A4 GLY 5 H -0.02 0.29 0.12 -0.55 8.43 8.27 1jh3A4 GLY 5 HA2 0.03 0.10 0.24 -0.51 4.01 3.87 1jh3A4 GLY 5 HA3 0.03 0.06 0.62 -0.51 4.01 4.21 1jh3A4 ASP 6 H 0.03 0.11 0.06 -0.55 8.40 8.06 1jh3A4 ASP 6 HA 0.02 0.21 0.56 -0.75 4.63 4.67 1jh3A4 ASP 6 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 1jh3A4 ASP 6 HB3 0.04 -0.20 0.22 -0.04 2.70 2.72 1jh3A4 ILE 7 H 0.03 0.05 -0.05 -0.55 8.25 7.73 1jh3A4 ILE 7 HA 0.02 0.28 0.58 -0.75 4.18 4.31 1jh3A4 ILE 7 HB 0.04 0.13 0.10 -0.04 1.89 2.13 1jh3A4 ILE 7 HG12 0.04 0.01 -0.09 -0.04 1.49 1.40 1jh3A4 ILE 7 HG13 0.06 0.07 0.07 -0.04 1.21 1.37 1jh3A4 ILE 7 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 1jh3A4 ILE 7 HD13 0.06 -0.05 0.03 -0.04 0.88 0.88 1jh3A4 ALA 8 H -0.00 0.62 -1.00 -0.55 8.40 7.47 1jh3A4 ALA 8 HA -0.05 -0.01 0.09 -0.75 4.34 3.62 1jh3A4 ALA 8 HB3 -0.05 0.05 0.01 -0.04 1.41 1.39 1jh3A4 ASN 9 H -0.01 0.01 -0.65 -0.55 8.53 7.34 1jh3A4 ASN 9 HA -0.03 0.14 0.63 -0.75 4.76 4.74 1jh3A4 ASN 9 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.77 1jh3A4 ASN 9 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 1jh3A4 ASN 9 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.96 1jh3A4 ASN 9 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1jh3A4 LEU 10 H -0.00 0.30 -0.45 -0.55 8.37 7.68 1jh3A4 LEU 10 HA -0.01 0.11 0.57 -0.75 4.35 4.27 1jh3A4 LEU 10 HB2 0.21 -0.00 -0.01 -0.04 1.64 1.80 1jh3A4 LEU 10 HB3 0.11 0.15 -0.35 -0.04 1.64 1.50 1jh3A4 LEU 10 HG 0.07 -0.09 0.09 -0.04 1.64 1.66 1jh3A4 LEU 10 HD13 0.09 0.02 -0.07 -0.04 0.93 0.93 1jh3A4 LEU 10 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1jh3A4 THR 11 H -0.04 0.13 -0.06 -0.55 8.28 7.76 1jh3A4 THR 11 HA 0.02 0.10 0.49 -0.75 4.39 4.24 1jh3A4 THR 11 HB -0.01 -0.07 0.11 -0.04 4.32 4.30 1jh3A4 THR 11 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.03 1jh3A4 ALA 12 H 0.03 0.23 0.14 -0.55 8.40 8.25 1jh3A4 ALA 12 HA -0.26 0.09 0.32 -0.75 4.34 3.73 1jh3A4 ALA 12 HB3 0.19 0.03 0.11 -0.04 1.41 1.70 1jh3A4 ALA 13 H -0.03 0.15 -0.05 -0.55 8.40 7.91 1jh3A4 ALA 13 HA -0.09 0.11 0.52 -0.75 4.34 4.12 1jh3A4 ALA 13 HB3 -0.03 0.05 0.04 -0.04 1.41 1.44 1jh3A4 GLU 14 H -0.10 -0.01 -0.64 -0.55 8.60 7.31 1jh3A4 GLU 14 HA -0.16 0.13 0.32 -0.75 4.29 3.83 1jh3A4 GLU 14 HB2 -0.08 -0.11 -0.01 -0.04 2.09 1.85 1jh3A4 GLU 14 HB3 -0.10 0.04 -0.05 -0.04 1.99 1.85 1jh3A4 GLU 14 HG2 -0.10 0.13 -0.12 -0.04 2.34 2.22 1jh3A4 GLU 14 HG3 -0.17 0.05 0.03 -0.04 2.34 2.21 1jh3A4 ILE 15 H -0.16 0.60 -0.20 -0.55 8.25 7.94 1jh3A4 ILE 15 HA -0.07 0.08 0.40 -0.75 4.18 3.83 1jh3A4 ILE 15 HB -0.23 0.06 0.04 -0.04 1.89 1.71 1jh3A4 ILE 15 HG12 0.33 -0.04 -0.07 -0.04 1.49 1.68 1jh3A4 ILE 15 HG13 0.07 -0.01 -0.26 -0.04 1.21 0.96 1jh3A4 ILE 15 HG23 -0.09 -0.02 -0.22 -0.04 0.93 0.56 1jh3A4 ILE 15 HD13 0.06 -0.06 -0.10 -0.04 0.88 0.73 1jh3A4 GLU 16 H -0.30 0.54 -0.05 -0.55 8.60 8.25 1jh3A4 GLU 16 HA -0.13 0.06 0.31 -0.75 4.29 3.78 1jh3A4 GLU 16 HB2 -0.30 0.13 0.18 -0.04 2.09 2.06 1jh3A4 GLU 16 HB3 -0.12 0.04 0.08 -0.04 1.99 1.94 1jh3A4 GLU 16 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.21 1jh3A4 GLU 16 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.24 1jh3A4 GLN 17 H -0.17 0.47 -0.24 -0.55 8.47 7.98 1jh3A4 GLN 17 HA -0.11 0.08 0.43 -0.75 4.36 4.01 1jh3A4 GLN 17 HB2 -0.15 0.07 0.06 -0.04 2.15 2.10 1jh3A4 GLN 17 HB3 -0.11 -0.03 0.06 -0.04 2.02 1.90 1jh3A4 GLN 17 HG2 -0.09 0.06 0.10 -0.04 2.40 2.43 1jh3A4 GLN 17 HG3 -0.07 -0.04 0.02 -0.04 2.39 2.26 1jh3A4 GLN 17 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.86 1jh3A4 GLN 17 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1jh3A4 GLY 18 H -0.36 0.15 -0.51 -0.55 8.43 7.17 1jh3A4 GLY 18 HA2 -0.54 -0.02 0.41 -0.51 4.01 3.36 1jh3A4 GLY 18 HA3 -1.07 0.12 0.39 -0.51 4.01 2.93 1jh3A4 PHE 19 H -0.31 0.58 -0.22 -0.55 8.34 7.83 1jh3A4 PHE 19 HA -0.47 0.11 0.76 -0.75 4.62 4.26 1jh3A4 PHE 19 HB2 -0.14 0.08 0.05 -0.04 3.15 3.10 1jh3A4 PHE 19 HB3 -0.10 0.19 0.16 -0.04 3.06 3.26 1jh3A4 PHE 19 HD2 -1.02 0.00 -0.04 -0.04 7.28 6.18 1jh3A4 PHE 19 HE2 -0.29 -0.03 -0.08 -0.04 7.38 6.94 1jh3A4 PHE 19 HZ -0.12 0.01 -0.10 -0.04 7.32 7.06 1jh3A4 LYS 20 H -0.09 0.23 -0.23 -0.55 8.42 7.78 1jh3A4 LYS 20 HA 0.04 0.07 0.35 -0.75 4.32 4.03 1jh3A4 LYS 20 HB2 -0.05 0.13 0.23 -0.04 1.87 2.13 1jh3A4 LYS 20 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 1jh3A4 LYS 20 HG2 0.02 -0.04 0.10 -0.04 1.46 1.49 1jh3A4 LYS 20 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1jh3A4 LYS 20 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.53 1jh3A4 LYS 20 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 1jh3A4 LYS 20 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1jh3A4 LYS 20 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1jh3A4 ASP 21 H 0.10 0.06 -0.82 -0.55 8.40 7.19 1jh3A4 ASP 21 HA 0.07 0.04 0.43 -0.75 4.63 4.42 1jh3A4 ASP 21 HB2 0.11 -0.02 0.03 -0.04 2.71 2.79 1jh3A4 ASP 21 HB3 0.31 0.02 0.03 -0.04 2.70 3.01 1jh3A4 VAL 22 H 0.17 0.48 0.00 -0.55 8.24 8.35 1jh3A4 VAL 22 HA 0.09 0.13 0.70 -0.75 4.13 4.30 1jh3A4 VAL 22 HB 0.11 0.06 -0.06 -0.04 2.12 2.20 1jh3A4 VAL 22 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.88 1jh3A4 VAL 22 HG23 0.05 0.01 -0.20 -0.04 0.95 0.76 1jh3A4 PRO 23 HA 0.10 0.12 0.46 -0.51 4.44 4.60 1jh3A4 PRO 23 HB2 0.10 0.09 0.09 -0.04 2.28 2.52 1jh3A4 PRO 23 HB3 0.08 0.00 0.11 -0.04 2.02 2.17 1jh3A4 PRO 23 HG2 0.14 0.05 -0.06 -0.04 2.03 2.13 1jh3A4 PRO 23 HG3 0.09 0.04 0.04 -0.04 2.03 2.17 1jh3A4 PRO 23 HD2 0.23 0.03 0.16 -0.04 3.68 4.06 1jh3A4 PRO 23 HD3 0.12 0.13 0.17 -0.04 3.65 4.03 1jh3A4 SER 24 H 0.11 0.17 0.23 -0.55 8.46 8.42 1jh3A4 SER 24 HA 0.16 0.26 0.95 -0.75 4.49 5.11 1jh3A4 SER 24 HB2 0.12 -0.03 -0.05 -0.04 3.95 3.95 1jh3A4 SER 24 HB3 0.12 0.04 -0.07 -0.04 3.93 3.97 1jh3A4 PHE 25 H 0.18 0.43 0.29 -0.55 8.34 8.69 1jh3A4 PHE 25 HA 0.01 0.16 0.81 -0.75 4.62 4.85 1jh3A4 PHE 25 HB2 -0.01 0.16 -0.04 -0.04 3.15 3.22 1jh3A4 PHE 25 HB3 -0.04 0.03 0.09 -0.04 3.06 3.09 1jh3A4 PHE 25 HD2 -0.12 0.01 -0.10 -0.04 7.28 7.03 1jh3A4 PHE 25 HE2 -0.20 -0.06 -0.13 -0.04 7.38 6.95 1jh3A4 PHE 25 HZ 0.04 -0.09 -0.14 -0.04 7.32 7.09 1jh3A4 VAL 26 H -1.44 0.33 0.13 -0.55 8.24 6.71 1jh3A4 VAL 26 HA -0.47 0.24 0.77 -0.75 4.13 3.93 1jh3A4 VAL 26 HB -0.27 0.01 -0.05 -0.04 2.12 1.77 1jh3A4 VAL 26 HG13 -0.10 -0.04 -0.46 -0.04 0.97 0.33 1jh3A4 VAL 26 HG23 -0.11 -0.01 -0.35 -0.04 0.95 0.44 1jh3A4 HIS 27 H -0.17 0.47 0.29 -0.55 8.41 8.46 1jh3A4 HIS 27 HA -0.12 0.26 0.70 -0.75 4.63 4.71 1jh3A4 HIS 27 HB2 0.11 -0.07 0.18 -0.04 3.26 3.45 1jh3A4 HIS 27 HB3 0.33 0.09 0.04 -0.04 3.20 3.61 1jh3A4 HIS 27 HD2 0.07 -0.14 0.08 -0.04 6.97 6.94 1jh3A4 HIS 27 HE1 0.07 0.03 -0.17 -0.04 7.75 7.64 1jh3A4 GLU 28 H 0.09 0.23 0.14 -0.55 8.60 8.51 1jh3A4 GLU 28 HA 0.02 0.08 0.23 -0.75 4.29 3.86 1jh3A4 GLU 28 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 1jh3A4 GLU 28 HB3 -0.01 0.11 0.12 -0.04 1.99 2.17 1jh3A4 GLU 28 HG2 -0.02 0.02 0.10 -0.04 2.34 2.39 1jh3A4 GLU 28 HG3 -0.01 0.01 0.13 -0.04 2.34 2.42 1jh3A4 GLY 29 H 0.04 0.00 -0.44 -0.55 8.43 7.49 1jh3A4 GLY 29 HA2 0.14 -0.08 0.27 -0.51 4.01 3.83 1jh3A4 GLY 29 HA3 -0.09 0.14 0.69 -0.51 4.01 4.24 1jh3A4 GLY 30 H -0.01 0.01 0.02 -0.55 8.43 7.90 1jh3A4 GLY 30 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 1jh3A4 GLY 30 HA3 -0.04 0.21 0.61 -0.51 4.01 4.28 1jh3A4 ASP 31 H 0.01 0.11 0.08 -0.55 8.40 8.05 1jh3A4 ASP 31 HA 0.02 -0.08 0.23 -0.75 4.63 4.03 1jh3A4 ASP 31 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1jh3A4 ASP 31 HB3 0.06 0.00 0.08 -0.04 2.70 2.81 1jh3A4 VAL 32 H -0.02 0.09 0.06 -0.55 8.24 7.82 1jh3A4 VAL 32 HA -0.01 0.18 0.76 -0.75 4.13 4.32 1jh3A4 VAL 32 HB 0.06 -0.10 -0.12 -0.04 2.12 1.93 1jh3A4 VAL 32 HG13 0.18 0.02 -0.21 -0.04 0.97 0.92 1jh3A4 VAL 32 HG23 -0.14 0.07 -0.30 -0.04 0.95 0.54 1jh3A4 PRO 33 HA -0.06 0.22 0.48 -0.51 4.44 4.56 1jh3A4 PRO 33 HB2 -0.03 -0.08 0.07 -0.04 2.28 2.20 1jh3A4 PRO 33 HB3 -0.03 0.10 0.13 -0.04 2.02 2.19 1jh3A4 PRO 33 HG2 -0.01 -0.11 0.08 -0.04 2.03 1.94 1jh3A4 PRO 33 HG3 -0.01 0.13 0.07 -0.04 2.03 2.18 1jh3A4 PRO 33 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 1jh3A4 PRO 33 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1jh3A4 LEU 34 H -0.06 0.50 0.31 -0.55 8.37 8.57 1jh3A4 LEU 34 HA -0.03 0.12 0.32 -0.75 4.35 4.01 1jh3A4 LEU 34 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 1jh3A4 LEU 34 HB3 -0.04 0.11 0.06 -0.04 1.64 1.73 1jh3A4 LEU 34 HG -0.04 0.24 0.06 -0.04 1.64 1.85 1jh3A4 LEU 34 HD13 -0.03 -0.07 -0.10 -0.04 0.93 0.69 1jh3A4 LEU 34 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.63 1jh3A4 VAL 35 H -0.04 0.07 -0.36 -0.55 8.24 7.36 1jh3A4 VAL 35 HA -0.06 0.14 0.31 -0.75 4.13 3.77 1jh3A4 VAL 35 HB -0.04 0.06 -0.03 -0.04 2.12 2.07 1jh3A4 VAL 35 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.89 1jh3A4 VAL 35 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 1jh3A4 GLU 36 H -0.02 0.48 -0.29 -0.55 8.60 8.22 1jh3A4 GLU 36 HA -0.05 0.15 0.84 -0.75 4.29 4.48 1jh3A4 GLU 36 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1jh3A4 GLU 36 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1jh3A4 GLU 36 HG2 -0.01 -0.06 -0.10 -0.04 2.34 2.13 1jh3A4 GLU 36 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1jh3A4 LEU 37 H -0.02 0.47 -0.08 -0.55 8.37 8.19 1jh3A4 LEU 37 HA -0.11 0.04 0.20 -0.75 4.35 3.72 1jh3A4 LEU 37 HB2 -0.05 -0.02 -0.05 -0.04 1.64 1.49 1jh3A4 LEU 37 HB3 0.15 -0.01 -0.11 -0.04 1.64 1.63 1jh3A4 LEU 37 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1jh3A4 LEU 37 HD13 -0.03 -0.01 -0.29 -0.04 0.93 0.56 1jh3A4 LEU 37 HD23 0.04 -0.01 -0.20 -0.04 0.89 0.68 1jh3A4 LEU 38 H -0.11 0.45 -0.27 -0.55 8.37 7.90 1jh3A4 LEU 38 HA -0.19 0.18 0.58 -0.75 4.35 4.16 1jh3A4 LEU 38 HB2 -0.18 0.00 -0.02 -0.04 1.64 1.40 1jh3A4 LEU 38 HB3 -0.11 0.21 0.01 -0.04 1.64 1.70 1jh3A4 LEU 38 HG -0.16 -0.18 -0.58 -0.04 1.64 0.68 1jh3A4 LEU 38 HD13 -0.13 0.01 -0.17 -0.04 0.93 0.60 1jh3A4 LEU 38 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 1jh3A4 VAL 39 H -0.15 0.18 -0.59 -0.55 8.24 7.12 1jh3A4 VAL 39 HA -0.15 0.00 0.22 -0.75 4.13 3.45 1jh3A4 VAL 39 HB -0.10 0.16 0.12 -0.04 2.12 2.27 1jh3A4 VAL 39 HG13 -0.08 0.00 0.03 -0.04 0.97 0.88 1jh3A4 VAL 39 HG23 -0.08 0.05 0.02 -0.04 0.95 0.90 1jh3A4 SER 40 H -0.24 0.64 0.02 -0.55 8.46 8.34 1jh3A4 SER 40 HA -0.25 0.07 0.45 -0.75 4.49 4.01 1jh3A4 SER 40 HB2 -0.20 0.12 0.06 -0.04 3.95 3.89 1jh3A4 SER 40 HB3 -0.81 0.00 -0.07 -0.04 3.93 3.02 1jh3A4 ALA 41 H -0.64 0.28 -0.52 -0.55 8.40 6.96 1jh3A4 ALA 41 HA -0.69 0.08 0.46 -0.75 4.34 3.44 1jh3A4 ALA 41 HB3 -0.21 -0.03 0.03 -0.04 1.41 1.16 1jh3A4 GLY 42 H -0.28 0.35 -0.41 -0.55 8.43 7.54 1jh3A4 GLY 42 HA2 -0.15 0.06 0.16 -0.51 4.01 3.57 1jh3A4 GLY 42 HA3 -0.12 0.09 0.27 -0.51 4.01 3.75 1jh3A4 ILE 43 H -0.26 0.49 -0.03 -0.55 8.25 7.89 1jh3A4 ILE 43 HA -0.43 0.11 0.22 -0.75 4.18 3.32 1jh3A4 ILE 43 HB -0.33 -0.06 0.03 -0.04 1.89 1.49 1jh3A4 ILE 43 HG12 -0.30 -0.05 0.00 -0.04 1.49 1.10 1jh3A4 ILE 43 HG13 -0.56 -0.03 -0.05 -0.04 1.21 0.54 1jh3A4 ILE 43 HG23 -0.80 -0.01 -0.08 -0.04 0.93 -0.00 1jh3A4 ILE 43 HD13 -0.40 0.03 -0.29 -0.04 0.88 0.18 1jh3A4 SER 44 H -0.18 0.15 -0.37 -0.55 8.46 7.52 1jh3A4 SER 44 HA -0.10 0.17 0.37 -0.75 4.49 4.17 1jh3A4 SER 44 HB2 -0.12 -0.04 -0.14 -0.04 3.95 3.61 1jh3A4 SER 44 HB3 -0.08 -0.16 -0.10 -0.04 3.93 3.55 1jh3A4 PRO 45 HA -0.09 0.10 0.28 -0.51 4.44 4.22 1jh3A4 PRO 45 HB2 -0.05 -0.01 0.00 -0.04 2.28 2.18 1jh3A4 PRO 45 HB3 -0.08 0.15 0.05 -0.04 2.02 2.11 1jh3A4 PRO 45 HG2 -0.05 -0.03 -0.03 -0.04 2.03 1.89 1jh3A4 PRO 45 HG3 -0.05 0.12 0.00 -0.04 2.03 2.06 1jh3A4 PRO 45 HD2 -0.06 0.08 0.08 -0.04 3.68 3.73 1jh3A4 PRO 45 HD3 -0.09 0.32 -0.13 -0.04 3.65 3.71 1jh3A4 SER 46 H -0.06 0.12 -0.48 -0.55 8.46 7.50 1jh3A4 SER 46 HA -0.04 0.15 0.53 -0.75 4.49 4.38 1jh3A4 SER 46 HB2 -0.03 0.12 0.07 -0.04 3.95 4.07 1jh3A4 SER 46 HB3 -0.04 -0.05 0.16 -0.04 3.93 3.96 1jh3A4 LYS 47 H -0.03 0.31 0.22 -0.55 8.42 8.36 1jh3A4 LYS 47 HA -0.04 0.11 0.04 -0.75 4.32 3.67 1jh3A4 LYS 47 HB2 -0.03 0.00 0.11 -0.04 1.87 1.92 1jh3A4 LYS 47 HB3 -0.03 0.01 0.11 -0.04 1.79 1.84 1jh3A4 LYS 47 HG2 -0.04 0.09 0.03 -0.04 1.46 1.50 1jh3A4 LYS 47 HG3 -0.03 0.03 0.14 -0.04 1.46 1.55 1jh3A4 LYS 47 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 1jh3A4 LYS 47 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1jh3A4 LYS 47 HE2 -0.04 0.05 0.04 -0.04 2.99 3.00 1jh3A4 LYS 47 HE3 -0.02 0.01 0.04 -0.04 2.99 2.97 1jh3A4 ARG 48 H -0.03 0.06 -0.35 -0.55 8.46 7.60 1jh3A4 ARG 48 HA -0.02 0.10 0.62 -0.75 4.34 4.28 1jh3A4 ARG 48 HB2 -0.02 0.03 0.07 -0.04 1.90 1.93 1jh3A4 ARG 48 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 1jh3A4 ARG 48 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 1jh3A4 ARG 48 HG3 -0.02 0.03 -0.26 -0.04 1.67 1.37 1jh3A4 ARG 48 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.14 1jh3A4 ARG 48 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1jh3A4 GLN 49 H -0.03 0.16 -0.07 -0.55 8.47 7.98 1jh3A4 GLN 49 HA -0.03 0.06 0.43 -0.75 4.36 4.06 1jh3A4 GLN 49 HB2 -0.04 -0.03 0.12 -0.04 2.15 2.17 1jh3A4 GLN 49 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1jh3A4 GLN 49 HG2 -0.04 0.04 -0.00 -0.04 2.40 2.35 1jh3A4 GLN 49 HG3 -0.05 0.02 -0.14 -0.04 2.39 2.18 1jh3A4 GLN 49 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 1jh3A4 GLN 49 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.60 1jh3A4 ALA 50 H -0.05 0.66 -0.19 -0.55 8.40 8.27 1jh3A4 ALA 50 HA -0.07 0.04 0.22 -0.75 4.34 3.77 1jh3A4 ALA 50 HB3 -0.06 0.07 -0.05 -0.04 1.41 1.33 1jh3A4 ARG 51 H -0.04 0.56 -0.17 -0.55 8.46 8.26 1jh3A4 ARG 51 HA -0.04 -0.01 0.35 -0.75 4.34 3.90 1jh3A4 ARG 51 HB2 -0.03 0.06 0.16 -0.04 1.90 2.06 1jh3A4 ARG 51 HB3 -0.02 0.05 0.10 -0.04 1.80 1.89 1jh3A4 ARG 51 HG2 -0.02 -0.01 0.12 -0.04 1.67 1.72 1jh3A4 ARG 51 HG3 -0.03 -0.08 0.11 -0.04 1.67 1.64 1jh3A4 ARG 51 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 1jh3A4 ARG 51 HD3 -0.02 0.03 0.03 -0.04 3.22 3.23 1jh3A4 GLU 52 H -0.03 0.54 -0.25 -0.55 8.60 8.32 1jh3A4 GLU 52 HA -0.03 0.04 0.80 -0.75 4.29 4.35 1jh3A4 GLU 52 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 1jh3A4 GLU 52 HB3 -0.03 0.07 0.09 -0.04 1.99 2.09 1jh3A4 GLU 52 HG2 -0.02 -0.00 -0.07 -0.04 2.34 2.20 1jh3A4 GLU 52 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 1jh3A4 ASP 53 H -0.05 0.75 0.02 -0.55 8.40 8.58 1jh3A4 ASP 53 HA -0.06 -0.03 0.45 -0.75 4.63 4.24 1jh3A4 ASP 53 HB2 -0.07 0.12 0.04 -0.04 2.71 2.76 1jh3A4 ASP 53 HB3 -0.08 -0.03 -0.17 -0.04 2.70 2.38 1jh3A4 ILE 54 H -0.05 0.30 -0.45 -0.55 8.25 7.51 1jh3A4 ILE 54 HA -0.05 0.12 0.77 -0.75 4.18 4.27 1jh3A4 ILE 54 HB -0.04 0.09 0.13 -0.04 1.89 2.02 1jh3A4 ILE 54 HG12 -0.04 -0.27 -0.33 -0.04 1.49 0.80 1jh3A4 ILE 54 HG13 -0.05 0.06 -0.12 -0.04 1.21 1.06 1jh3A4 ILE 54 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1jh3A4 ILE 54 HD13 -0.06 0.02 -0.30 -0.04 0.88 0.49 1jh3A4 GLN 55 H -0.03 0.60 0.18 -0.55 8.47 8.67 1jh3A4 GLN 55 HA -0.02 0.23 0.33 -0.75 4.36 4.14 1jh3A4 GLN 55 HB2 -0.02 0.12 0.25 -0.04 2.15 2.46 1jh3A4 GLN 55 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 1jh3A4 GLN 55 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 1jh3A4 GLN 55 HG3 -0.01 -0.03 0.17 -0.04 2.39 2.48 1jh3A4 GLN 55 HE21 -0.01 0.47 0.15 -0.04 6.97 7.53 1jh3A4 GLN 55 HE22 -0.01 -0.23 0.13 -0.04 7.69 7.54 1jh3A4 ASN 56 H -0.04 0.32 -0.78 -0.55 8.53 7.48 1jh3A4 ASN 56 HA -0.02 0.05 0.94 -0.75 4.76 4.98 1jh3A4 ASN 56 HB2 -0.05 0.23 0.07 -0.04 2.88 3.08 1jh3A4 ASN 56 HB3 -0.06 -0.28 -0.16 -0.04 2.79 2.25 1jh3A4 ASN 56 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1jh3A4 ASN 56 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.58 1jh3A4 GLY 57 H -0.01 0.19 0.17 -0.55 8.43 8.24 1jh3A4 GLY 57 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 1jh3A4 GLY 57 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 1jh3A4 ALA 58 H -0.11 0.17 -1.16 -0.55 8.40 6.75 1jh3A4 ALA 58 HA -0.30 0.09 0.54 -0.75 4.34 3.91 1jh3A4 ALA 58 HB3 -0.13 -0.01 -0.03 -0.04 1.41 1.20 1jh3A4 ILE 59 H -0.23 0.58 -0.02 -0.55 8.25 8.04 1jh3A4 ILE 59 HA -0.34 0.09 0.79 -0.75 4.18 3.96 1jh3A4 ILE 59 HB -0.14 -0.05 0.05 -0.04 1.89 1.71 1jh3A4 ILE 59 HG12 -0.05 -0.10 -0.18 -0.04 1.49 1.13 1jh3A4 ILE 59 HG13 -0.06 0.00 -0.03 -0.04 1.21 1.08 1jh3A4 ILE 59 HG23 -0.09 -0.02 0.24 -0.04 0.93 1.02 1jh3A4 ILE 59 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.68 1jh3A4 TYR 60 H -0.50 0.78 -0.01 -0.55 8.29 8.01 1jh3A4 TYR 60 HA -0.00 0.13 0.13 -0.75 4.56 4.07 1jh3A4 TYR 60 HB2 -0.02 -0.10 -0.07 -0.04 3.06 2.83 1jh3A4 TYR 60 HB3 -0.01 0.03 -0.60 -0.04 2.98 2.36 1jh3A4 TYR 60 HD2 -0.01 -0.05 -0.09 -0.04 7.15 6.96 1jh3A4 TYR 60 HE2 -0.02 0.03 0.05 -0.04 6.85 6.87 1jh3A4 VAL 61 H 0.06 0.69 0.15 -0.55 8.24 8.58 1jh3A4 VAL 61 HA 0.00 0.05 0.72 -0.75 4.13 4.15 1jh3A4 VAL 61 HB 0.01 0.08 0.09 -0.04 2.12 2.26 1jh3A4 VAL 61 HG13 0.04 0.04 -0.02 -0.04 0.97 0.98 1jh3A4 VAL 61 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 1jh3A4 ASN 62 H -0.04 0.59 0.21 -0.55 8.53 8.74 1jh3A4 ASN 62 HA -0.04 -0.03 0.32 -0.75 4.76 4.25 1jh3A4 ASN 62 HB2 0.02 0.07 -0.55 -0.04 2.88 2.38 1jh3A4 ASN 62 HB3 0.03 0.03 0.11 -0.04 2.79 2.92 1jh3A4 ASN 62 HD21 0.05 -0.05 0.03 -0.04 7.03 7.01 1jh3A4 ASN 62 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 1jh3A4 GLY 63 H -0.00 0.16 -0.83 -0.55 8.43 7.21 1jh3A4 GLY 63 HA2 0.06 0.02 0.14 -0.51 4.01 3.72 1jh3A4 GLY 63 HA3 0.03 0.08 0.43 -0.51 4.01 4.04 1jh3A4 GLU 64 H 0.07 0.63 -0.51 -0.55 8.60 8.25 1jh3A4 GLU 64 HA 0.06 0.11 0.78 -0.75 4.29 4.48 1jh3A4 GLU 64 HB2 0.03 0.03 -0.30 -0.04 2.09 1.81 1jh3A4 GLU 64 HB3 0.04 0.08 -0.03 -0.04 1.99 2.05 1jh3A4 GLU 64 HG2 0.04 0.08 -0.16 -0.04 2.34 2.26 1jh3A4 GLU 64 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1jh3A4 ARG 65 H 0.12 0.14 0.13 -0.55 8.46 8.29 1jh3A4 ARG 65 HA 0.15 0.18 0.36 -0.75 4.34 4.27 1jh3A4 ARG 65 HB2 0.26 0.08 0.09 -0.04 1.90 2.29 1jh3A4 ARG 65 HB3 0.10 -0.06 0.17 -0.04 1.80 1.97 1jh3A4 ARG 65 HG2 0.06 0.05 -0.09 -0.04 1.67 1.65 1jh3A4 ARG 65 HG3 0.09 -0.00 0.06 -0.04 1.67 1.78 1jh3A4 ARG 65 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.12 1jh3A4 ARG 65 HD3 0.04 -0.07 -0.47 -0.04 3.22 2.67 1jh3A4 LEU 66 H 0.03 0.66 0.38 -0.55 8.37 8.89 1jh3A4 LEU 66 HA 0.03 -0.01 0.60 -0.75 4.35 4.22 1jh3A4 LEU 66 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 1jh3A4 LEU 66 HB3 0.03 -0.10 0.03 -0.04 1.64 1.56 1jh3A4 LEU 66 HG 0.04 0.10 -0.42 -0.04 1.64 1.32 1jh3A4 LEU 66 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1jh3A4 LEU 66 HD23 0.04 -0.01 0.11 -0.04 0.89 0.99 1jh3A4 GLN 67 H 0.01 0.10 0.05 -0.55 8.47 8.08 1jh3A4 GLN 67 HA -0.02 0.28 0.79 -0.75 4.36 4.66 1jh3A4 GLN 67 HB2 -0.02 -0.10 -0.00 -0.04 2.15 1.99 1jh3A4 GLN 67 HB3 -0.03 0.25 -0.33 -0.04 2.02 1.86 1jh3A4 GLN 67 HG2 -0.01 0.18 -0.24 -0.04 2.40 2.30 1jh3A4 GLN 67 HG3 0.00 -0.05 -0.32 -0.04 2.39 1.98 1jh3A4 GLN 67 HE21 0.02 0.05 -0.07 -0.04 6.97 6.93 1jh3A4 GLN 67 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1jh3A4 ASP 68 H 0.01 0.16 -0.02 -0.55 8.40 8.00 1jh3A4 ASP 68 HA 0.00 0.23 0.86 -0.75 4.63 4.97 1jh3A4 ASP 68 HB2 0.01 0.13 -0.06 -0.04 2.71 2.74 1jh3A4 ASP 68 HB3 0.03 0.04 0.07 -0.04 2.70 2.79 1jh3A4 VAL 69 H 0.00 0.19 0.19 -0.55 8.24 8.07 1jh3A4 VAL 69 HA -0.04 0.21 0.65 -0.75 4.13 4.20 1jh3A4 VAL 69 HB -0.01 0.02 0.17 -0.04 2.12 2.26 1jh3A4 VAL 69 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 1jh3A4 VAL 69 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 1jh3A4 GLY 70 H 0.03 0.02 -0.06 -0.55 8.43 7.87 1jh3A4 GLY 70 HA2 0.12 0.13 0.39 -0.51 4.01 4.14 1jh3A4 GLY 70 HA3 0.06 0.03 0.23 -0.51 4.01 3.83 1jh3A4 ALA 71 H 0.07 -0.03 -0.94 -0.55 8.40 6.94 1jh3A4 ALA 71 HA 0.11 0.15 0.67 -0.75 4.34 4.52 1jh3A4 ALA 71 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1jh3A4 ILE 72 H 0.01 0.41 0.07 -0.55 8.25 8.19 1jh3A4 ILE 72 HA 0.03 0.24 0.73 -0.75 4.18 4.42 1jh3A4 ILE 72 HB -0.04 -0.10 0.00 -0.04 1.89 1.71 1jh3A4 ILE 72 HG12 0.05 0.05 -0.15 -0.04 1.49 1.39 1jh3A4 ILE 72 HG13 0.06 -0.13 -0.62 -0.04 1.21 0.48 1jh3A4 ILE 72 HG23 -0.00 0.05 -0.26 -0.04 0.93 0.68 1jh3A4 ILE 72 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1jh3A4 LEU 73 H -0.91 0.13 -0.09 -0.55 8.37 6.95 1jh3A4 LEU 73 HA -0.19 0.09 0.80 -0.75 4.35 4.29 1jh3A4 LEU 73 HB2 -0.32 -0.08 0.14 -0.04 1.64 1.34 1jh3A4 LEU 73 HB3 -0.12 -0.23 -0.00 -0.04 1.64 1.25 1jh3A4 LEU 73 HG -0.63 0.18 -0.33 -0.04 1.64 0.82 1jh3A4 LEU 73 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.85 1jh3A4 LEU 73 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.65 1jh3A4 THR 74 H -0.01 0.04 0.10 -0.55 8.28 7.86 1jh3A4 THR 74 HA 0.09 0.28 0.38 -0.75 4.39 4.38 1jh3A4 THR 74 HB 0.13 -0.11 0.03 -0.04 4.32 4.33 1jh3A4 THR 74 HG23 0.07 0.04 -0.17 -0.04 1.22 1.12 1jh3A4 ALA 75 H -0.15 0.19 0.00 -0.55 8.40 7.89 1jh3A4 ALA 75 HA -0.05 0.25 0.50 -0.75 4.34 4.29 1jh3A4 ALA 75 HB3 -0.54 -0.06 -0.05 -0.04 1.41 0.71 1jh3A4 GLU 76 H 0.15 0.08 -0.18 -0.55 8.60 8.11 1jh3A4 GLU 76 HA 0.11 0.19 0.29 -0.75 4.29 4.13 1jh3A4 GLU 76 HB2 0.23 -0.03 0.04 -0.04 2.09 2.28 1jh3A4 GLU 76 HB3 0.19 -0.09 -0.02 -0.04 1.99 2.02 1jh3A4 GLU 76 HG2 0.08 0.01 -0.04 -0.04 2.34 2.35 1jh3A4 GLU 76 HG3 0.08 0.21 -0.03 -0.04 2.34 2.56 1jh3A4 HIS 77 H 0.17 0.09 -0.75 -0.55 8.41 7.37 1jh3A4 HIS 77 HA 0.04 0.20 0.71 -0.75 4.63 4.82 1jh3A4 HIS 77 HB2 0.04 -0.21 0.03 -0.04 3.26 3.09 1jh3A4 HIS 77 HB3 0.04 0.04 -0.01 -0.04 3.20 3.22 1jh3A4 HIS 77 HD2 0.03 -0.10 -0.02 -0.04 6.97 6.83 1jh3A4 HIS 77 HE1 0.02 -0.02 -1.12 -0.04 7.75 6.58 1jh3A4 ARG 78 H 0.11 0.14 -0.30 -0.55 8.46 7.85 1jh3A4 ARG 78 HA 0.10 0.25 0.93 -0.75 4.34 4.86 1jh3A4 ARG 78 HB2 0.06 0.01 -0.03 -0.04 1.90 1.90 1jh3A4 ARG 78 HB3 0.05 -0.09 0.20 -0.04 1.80 1.92 1jh3A4 ARG 78 HG2 0.05 0.04 -0.04 -0.04 1.67 1.69 1jh3A4 ARG 78 HG3 0.04 -0.11 -0.04 -0.04 1.67 1.52 1jh3A4 ARG 78 HD2 0.04 0.02 -0.16 -0.04 3.22 3.08 1jh3A4 ARG 78 HD3 0.05 -0.06 -0.28 -0.04 3.22 2.89 1jh3A4 LEU 79 H 0.06 0.42 0.34 -0.55 8.37 8.65 1jh3A4 LEU 79 HA 0.05 0.18 0.76 -0.75 4.35 4.59 1jh3A4 LEU 79 HB2 0.08 -0.23 0.12 -0.04 1.64 1.56 1jh3A4 LEU 79 HB3 0.06 -0.01 0.18 -0.04 1.64 1.84 1jh3A4 LEU 79 HG 0.06 0.22 0.34 -0.04 1.64 2.22 1jh3A4 LEU 79 HD13 0.13 -0.06 0.06 -0.04 0.93 1.01 1jh3A4 LEU 79 HD23 0.06 0.03 0.00 -0.04 0.89 0.94 1jh3A4 GLU 80 H 0.06 0.03 0.14 -0.55 8.60 8.28 1jh3A4 GLU 80 HA 0.05 0.18 0.44 -0.75 4.29 4.21 1jh3A4 GLU 80 HB2 0.05 0.09 0.12 -0.04 2.09 2.30 1jh3A4 GLU 80 HB3 0.04 -0.06 0.15 -0.04 1.99 2.09 1jh3A4 GLU 80 HG2 0.07 -0.18 -0.05 -0.04 2.34 2.14 1jh3A4 GLU 80 HG3 0.07 0.15 -0.37 -0.04 2.34 2.15 1jh3A4 GLY 81 H 0.09 -0.06 -0.76 -0.55 8.43 7.15 1jh3A4 GLY 81 HA2 0.16 -0.14 -0.20 -0.51 4.01 3.32 1jh3A4 GLY 81 HA3 0.18 0.23 0.77 -0.51 4.01 4.68 1jh3A4 ARG 82 H 0.07 0.06 0.06 -0.55 8.46 8.09 1jh3A4 ARG 82 HA 0.13 0.21 0.66 -0.75 4.34 4.59 1jh3A4 ARG 82 HB2 0.22 -0.07 0.05 -0.04 1.90 2.06 1jh3A4 ARG 82 HB3 0.28 0.02 0.05 -0.04 1.80 2.11 1jh3A4 ARG 82 HG2 0.12 0.21 0.05 -0.04 1.67 2.01 1jh3A4 ARG 82 HG3 0.12 -0.14 -0.54 -0.04 1.67 1.07 1jh3A4 ARG 82 HD2 0.13 -0.09 -0.01 -0.04 3.22 3.21 1jh3A4 ARG 82 HD3 0.13 0.01 0.03 -0.04 3.22 3.35 1jh3A4 PHE 83 H 0.12 0.14 0.28 -0.55 8.34 8.33 1jh3A4 PHE 83 HA -0.11 0.17 0.73 -0.75 4.62 4.66 1jh3A4 PHE 83 HB2 0.02 -0.09 -0.05 -0.04 3.15 2.99 1jh3A4 PHE 83 HB3 0.01 0.04 0.13 -0.04 3.06 3.20 1jh3A4 PHE 83 HD2 0.02 -0.06 -0.15 -0.04 7.28 7.06 1jh3A4 PHE 83 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 1jh3A4 PHE 83 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 1jh3A4 THR 84 H 0.18 0.61 0.32 -0.55 8.28 8.85 1jh3A4 THR 84 HA 0.06 -0.01 0.28 -0.75 4.39 3.97 1jh3A4 THR 84 HB -0.00 -0.08 -0.13 -0.04 4.32 4.07 1jh3A4 THR 84 HG23 0.02 0.03 -0.23 -0.04 1.22 1.00 1jh3A4 VAL 85 H -0.00 0.12 0.15 -0.55 8.24 7.96 1jh3A4 VAL 85 HA -0.06 0.28 0.76 -0.75 4.13 4.35 1jh3A4 VAL 85 HB -0.23 -0.23 0.10 -0.04 2.12 1.72 1jh3A4 VAL 85 HG13 -0.96 0.05 -0.16 -0.04 0.97 -0.14 1jh3A4 VAL 85 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 1jh3A4 ILE 86 H 0.02 0.80 0.12 -0.55 8.25 8.64 1jh3A4 ILE 86 HA 0.01 0.07 0.73 -0.75 4.18 4.24 1jh3A4 ILE 86 HB 0.25 0.14 0.21 -0.04 1.89 2.45 1jh3A4 ILE 86 HG12 0.04 -0.05 -0.36 -0.04 1.49 1.08 1jh3A4 ILE 86 HG13 0.04 -0.00 -0.16 -0.04 1.21 1.05 1jh3A4 ILE 86 HG23 0.16 -0.02 -0.13 -0.04 0.93 0.90 1jh3A4 ILE 86 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 1jh3A4 ARG 87 H -0.01 0.60 -0.10 -0.55 8.46 8.39 1jh3A4 ARG 87 HA -0.14 0.30 0.88 -0.75 4.34 4.63 1jh3A4 ARG 87 HB2 -0.04 -0.13 -0.03 -0.04 1.90 1.66 1jh3A4 ARG 87 HB3 0.19 0.01 0.17 -0.04 1.80 2.13 1jh3A4 ARG 87 HG2 -0.10 -0.02 -0.30 -0.04 1.67 1.21 1jh3A4 ARG 87 HG3 0.21 -0.01 -0.08 -0.04 1.67 1.75 1jh3A4 ARG 87 HD2 0.26 -0.02 -0.05 -0.04 3.22 3.36 1jh3A4 ARG 87 HD3 0.21 0.01 -0.25 -0.04 3.22 3.15 1jh3A4 ARG 88 H 0.06 0.58 0.05 -0.55 8.46 8.59 1jh3A4 ARG 88 HA -0.22 0.26 1.00 -0.75 4.34 4.62 1jh3A4 ARG 88 HB2 0.08 -0.02 0.00 -0.04 1.90 1.92 1jh3A4 ARG 88 HB3 0.23 -0.03 0.12 -0.04 1.80 2.08 1jh3A4 ARG 88 HG2 -0.04 -0.18 -0.14 -0.04 1.67 1.27 1jh3A4 ARG 88 HG3 -0.13 0.06 -0.18 -0.04 1.67 1.38 1jh3A4 ARG 88 HD2 -0.07 -0.05 -0.09 -0.04 3.22 2.97 1jh3A4 ARG 88 HD3 -0.07 0.01 0.01 -0.04 3.22 3.13 1jh3A4 GLY 89 H -0.35 0.78 0.19 -0.55 8.43 8.50 1jh3A4 GLY 89 HA2 0.07 0.08 0.11 -0.51 4.01 3.75 1jh3A4 GLY 89 HA3 0.08 0.03 0.28 -0.51 4.01 3.88 1jh3A4 LYS 90 H -0.02 0.01 -0.62 -0.55 8.42 7.23 1jh3A4 LYS 90 HA 0.00 0.00 0.39 -0.75 4.32 3.97 1jh3A4 LYS 90 HB2 -0.02 -0.07 -0.00 -0.04 1.87 1.75 1jh3A4 LYS 90 HB3 0.04 0.05 -0.05 -0.04 1.79 1.79 1jh3A4 LYS 90 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 1jh3A4 LYS 90 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1jh3A4 LYS 90 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 1jh3A4 LYS 90 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.50 1jh3A4 LYS 90 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.87 1jh3A4 LYS 90 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.85 1jh3A4 LYS 91 H 0.07 0.50 -0.25 -0.55 8.42 8.19 1jh3A4 LYS 91 HA -0.00 0.12 0.56 -0.75 4.32 4.25 1jh3A4 LYS 91 HB2 0.09 0.05 -0.07 -0.04 1.87 1.90 1jh3A4 LYS 91 HB3 0.30 -0.08 0.10 -0.04 1.79 2.08 1jh3A4 LYS 91 HG2 0.13 -0.01 0.01 -0.04 1.46 1.55 1jh3A4 LYS 91 HG3 0.02 -0.03 -0.12 -0.04 1.46 1.29 1jh3A4 LYS 91 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1jh3A4 LYS 91 HD3 0.02 0.04 0.09 -0.04 1.68 1.78 1jh3A4 LYS 91 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1jh3A4 LYS 91 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1jh3A4 LYS 92 H -0.30 0.13 0.14 -0.55 8.42 7.84 1jh3A4 LYS 92 HA -0.47 0.15 0.55 -0.75 4.32 3.80 1jh3A4 LYS 92 HB2 -0.28 0.05 -0.50 -0.04 1.87 1.09 1jh3A4 LYS 92 HB3 -0.47 0.02 -0.03 -0.04 1.79 1.27 1jh3A4 LYS 92 HG2 -0.48 0.04 -0.05 -0.04 1.46 0.93 1jh3A4 LYS 92 HG3 -1.76 -0.07 0.10 -0.04 1.46 -0.31 1jh3A4 LYS 92 HD2 -0.47 -0.04 0.02 -0.04 1.69 1.16 1jh3A4 LYS 92 HD3 -0.40 0.15 0.14 -0.04 1.68 1.53 1jh3A4 LYS 92 HE2 -0.12 -0.00 0.01 -0.04 2.99 2.83 1jh3A4 LYS 92 HE3 -0.15 -0.01 -0.13 -0.04 2.99 2.66 1jh3A4 TYR 93 H -0.73 0.19 0.06 -0.55 8.29 7.26 1jh3A4 TYR 93 HA -0.39 0.22 0.57 -0.75 4.56 4.21 1jh3A4 TYR 93 HB2 -0.52 0.00 0.09 -0.04 3.06 2.59 1jh3A4 TYR 93 HB3 -0.50 -0.05 -0.04 -0.04 2.98 2.35 1jh3A4 TYR 93 HD2 0.01 0.02 0.05 -0.04 7.15 7.18 1jh3A4 TYR 93 HE2 0.10 -0.01 0.01 -0.04 6.85 6.90 1jh3A4 TYR 94 H -0.58 0.44 0.21 -0.55 8.29 7.80 1jh3A4 TYR 94 HA 0.09 0.21 0.54 -0.75 4.56 4.64 1jh3A4 TYR 94 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.93 1jh3A4 TYR 94 HB3 0.03 0.14 0.05 -0.04 2.98 3.16 1jh3A4 TYR 94 HD2 -0.01 0.01 0.06 -0.04 7.15 7.17 1jh3A4 TYR 94 HE2 -0.05 -0.07 0.06 -0.04 6.85 6.75 1jh3A4 LEU 95 H 0.17 0.63 0.31 -0.55 8.37 8.94 1jh3A4 LEU 95 HA 0.11 0.09 0.69 -0.75 4.35 4.48 1jh3A4 LEU 95 HB2 0.13 0.19 0.04 -0.04 1.64 1.96 1jh3A4 LEU 95 HB3 0.15 -0.13 -0.04 -0.04 1.64 1.59 1jh3A4 LEU 95 HG 0.09 0.05 -0.13 -0.04 1.64 1.61 1jh3A4 LEU 95 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.77 1jh3A4 LEU 95 HD23 0.15 0.00 -0.05 -0.04 0.89 0.94 1jh3A4 ILE 96 H 0.14 0.47 0.39 -0.55 8.25 8.70 1jh3A4 ILE 96 HA 0.12 0.20 0.91 -0.75 4.18 4.66 1jh3A4 ILE 96 HB 0.04 0.01 0.02 -0.04 1.89 1.92 1jh3A4 ILE 96 HG12 0.03 -0.06 -0.18 -0.04 1.49 1.24 1jh3A4 ILE 96 HG13 0.20 0.06 -0.05 -0.04 1.21 1.38 1jh3A4 ILE 96 HG23 -0.09 -0.04 -0.20 -0.04 0.93 0.56 1jh3A4 ILE 96 HD13 0.08 0.03 -0.44 -0.04 0.88 0.51 1jh3A4 ARG 97 H -0.08 0.79 0.40 -0.55 8.46 9.02 1jh3A4 ARG 97 HA -0.27 0.00 0.45 -0.75 4.34 3.77 1jh3A4 ARG 97 HB2 -0.17 -0.00 0.02 -0.04 1.90 1.71 1jh3A4 ARG 97 HB3 -0.18 0.14 0.10 -0.04 1.80 1.82 1jh3A4 ARG 97 HG2 -0.46 -0.23 0.26 -0.04 1.67 1.19 1jh3A4 ARG 97 HG3 -1.27 0.01 0.39 -0.04 1.67 0.76 1jh3A4 ARG 97 HD2 -0.14 0.23 0.19 -0.04 3.22 3.45 1jh3A4 ARG 97 HD3 -0.47 0.09 0.19 -0.04 3.22 2.99 1jh3A4 TYR 98 H -0.02 0.28 0.21 -0.55 8.29 8.22 1jh3A4 TYR 98 HA 0.11 0.20 0.80 -0.75 4.56 4.92 1jh3A4 TYR 98 HB2 -0.01 0.12 0.01 -0.04 3.06 3.15 1jh3A4 TYR 98 HB3 0.11 -0.09 0.06 -0.04 2.98 3.02 1jh3A4 TYR 98 HD2 -0.05 0.02 0.00 -0.04 7.15 7.07 1jh3A4 TYR 98 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 1jh3A4 ALA 99 H 0.09 0.60 0.18 -0.55 8.40 8.72 1jh3A4 ALA 99 HA -0.02 0.12 0.26 -0.75 4.34 3.95 1jh3A4 ALA 99 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.35