============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 4 0.900 2.790 -10.575 -2.052 -99.200 -91.000 PHE 15 1.000 -11.365 -18.042 8.046 -99.200 -91.000 PHE 18 1.000 -14.205 -21.196 1.986 -99.200 -91.000 HIS 48 0.900 -9.896 -35.619 2.894 -99.200 -91.000 PHE 60 1.000 -16.296 -25.399 15.198 -99.200 -91.000 PHE 63 1.000 -7.062 -14.675 7.466 -99.200 -91.000 PHE 66 1.000 -8.705 -20.635 3.490 -99.200 -91.000 PHE 69 1.000 -6.066 -25.494 2.541 -99.200 -91.000 PHE 84 1.000 -16.877 -18.238 -2.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4bA9 ALA 1 HA -0.02 0.02 0.20 -0.75 4.34 3.78 1h4bA9 ALA 1 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1h4bA9 ASP 2 H -0.07 0.11 0.11 -0.55 8.40 8.01 1h4bA9 ASP 2 HA -0.08 0.14 0.56 -0.75 4.63 4.49 1h4bA9 ASP 2 HB2 -0.09 -0.02 0.08 -0.04 2.71 2.65 1h4bA9 ASP 2 HB3 -0.12 -0.02 0.09 -0.04 2.70 2.61 1h4bA9 ASP 3 H -0.12 0.10 -0.27 -0.55 8.40 7.56 1h4bA9 ASP 3 HA -0.28 -0.04 0.44 -0.75 4.63 3.99 1h4bA9 ASP 3 HB2 -0.08 -0.02 0.08 -0.04 2.71 2.65 1h4bA9 ASP 3 HB3 -0.06 0.07 0.04 -0.04 2.70 2.71 1h4bA9 HIS 4 H -0.24 0.07 0.27 -0.55 8.41 7.97 1h4bA9 HIS 4 HA 0.01 0.30 0.86 -0.75 4.63 5.06 1h4bA9 HIS 4 HB2 0.02 -0.18 0.13 -0.04 3.26 3.18 1h4bA9 HIS 4 HB3 0.01 0.17 -0.00 -0.04 3.20 3.34 1h4bA9 HIS 4 HD2 0.03 -0.32 0.16 -0.04 6.97 6.79 1h4bA9 HIS 4 HE1 0.01 0.01 0.03 -0.04 7.75 7.76 1h4bA9 PRO 5 HA 0.09 0.08 0.42 -0.51 4.44 4.52 1h4bA9 PRO 5 HB2 0.04 0.05 -0.00 -0.04 2.28 2.33 1h4bA9 PRO 5 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1h4bA9 PRO 5 HG2 0.03 0.02 0.07 -0.04 2.03 2.12 1h4bA9 PRO 5 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 1h4bA9 PRO 5 HD2 0.13 0.14 0.25 -0.04 3.68 4.16 1h4bA9 PRO 5 HD3 0.08 0.22 0.19 -0.04 3.65 4.11 1h4bA9 GLN 6 H 0.02 0.15 -0.26 -0.55 8.47 7.83 1h4bA9 GLN 6 HA -0.02 0.11 0.39 -0.75 4.36 4.08 1h4bA9 GLN 6 HB2 -0.52 -0.02 0.06 -0.04 2.15 1.63 1h4bA9 GLN 6 HB3 -0.18 0.06 -0.01 -0.04 2.02 1.86 1h4bA9 GLN 6 HG2 -0.10 -0.04 0.05 -0.04 2.40 2.27 1h4bA9 GLN 6 HG3 -0.16 0.06 0.02 -0.04 2.39 2.28 1h4bA9 GLN 6 HE21 -0.03 0.02 0.00 -0.04 6.97 6.93 1h4bA9 GLN 6 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 1h4bA9 ASP 7 H 0.22 0.18 -0.25 -0.55 8.40 8.00 1h4bA9 ASP 7 HA 0.12 0.09 0.41 -0.75 4.63 4.49 1h4bA9 ASP 7 HB2 0.24 0.14 0.18 -0.04 2.71 3.23 1h4bA9 ASP 7 HB3 0.15 0.01 -0.00 -0.04 2.70 2.81 1h4bA9 LYS 8 H 0.14 0.26 -0.20 -0.55 8.42 8.07 1h4bA9 LYS 8 HA 0.22 -0.01 0.34 -0.75 4.32 4.12 1h4bA9 LYS 8 HB2 0.12 0.16 0.17 -0.04 1.87 2.27 1h4bA9 LYS 8 HB3 0.19 -0.00 -0.03 -0.04 1.79 1.91 1h4bA9 LYS 8 HG2 0.14 -0.04 0.04 -0.04 1.46 1.56 1h4bA9 LYS 8 HG3 0.10 0.05 0.02 -0.04 1.46 1.59 1h4bA9 LYS 8 HD2 0.13 0.03 -0.00 -0.04 1.69 1.80 1h4bA9 LYS 8 HD3 0.28 -0.03 -0.02 -0.04 1.68 1.87 1h4bA9 LYS 8 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.97 1h4bA9 LYS 8 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1h4bA9 ALA 9 H 0.09 0.37 -0.52 -0.55 8.40 7.79 1h4bA9 ALA 9 HA 0.04 -0.01 0.39 -0.75 4.34 4.01 1h4bA9 ALA 9 HB3 0.03 0.10 0.11 -0.04 1.41 1.61 1h4bA9 GLU 10 H 0.09 0.39 -0.11 -0.55 8.60 8.42 1h4bA9 GLU 10 HA 0.07 0.07 0.47 -0.75 4.29 4.14 1h4bA9 GLU 10 HB2 0.13 0.05 0.12 -0.04 2.09 2.35 1h4bA9 GLU 10 HB3 0.11 0.00 0.05 -0.04 1.99 2.11 1h4bA9 GLU 10 HG2 0.05 -0.00 0.03 -0.04 2.34 2.38 1h4bA9 GLU 10 HG3 0.07 0.12 0.15 -0.04 2.34 2.63 1h4bA9 ARG 11 H 0.20 0.51 -0.15 -0.55 8.46 8.47 1h4bA9 ARG 11 HA 0.35 0.03 0.42 -0.75 4.34 4.39 1h4bA9 ARG 11 HB2 0.38 0.06 0.16 -0.04 1.90 2.46 1h4bA9 ARG 11 HB3 0.42 -0.05 -0.02 -0.04 1.80 2.10 1h4bA9 ARG 11 HG2 0.31 -0.01 -0.03 -0.04 1.67 1.90 1h4bA9 ARG 11 HG3 0.20 0.09 -0.09 -0.04 1.67 1.83 1h4bA9 ARG 11 HD2 0.07 -0.03 -0.05 -0.04 3.22 3.17 1h4bA9 ARG 11 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 1h4bA9 GLU 12 H 0.22 0.90 -0.06 -0.55 8.60 9.12 1h4bA9 GLU 12 HA -0.46 -0.06 0.42 -0.75 4.29 3.44 1h4bA9 GLU 12 HB2 -0.06 0.16 0.19 -0.04 2.09 2.34 1h4bA9 GLU 12 HB3 -0.21 -0.01 -0.02 -0.04 1.99 1.70 1h4bA9 GLU 12 HG2 -1.34 -0.08 0.02 -0.04 2.34 0.90 1h4bA9 GLU 12 HG3 -0.21 0.02 0.01 -0.04 2.34 2.11 1h4bA9 ARG 13 H 0.03 0.56 -0.17 -0.55 8.46 8.33 1h4bA9 ARG 13 HA -0.06 0.03 0.44 -0.75 4.34 3.99 1h4bA9 ARG 13 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1h4bA9 ARG 13 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 1h4bA9 ARG 13 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1h4bA9 ARG 13 HG3 -0.01 0.19 0.16 -0.04 1.67 1.97 1h4bA9 ARG 13 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.03 1h4bA9 ARG 13 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 1h4bA9 ILE 14 H 0.05 0.52 -0.20 -0.55 8.25 8.08 1h4bA9 ILE 14 HA -0.24 0.10 0.43 -0.75 4.18 3.71 1h4bA9 ILE 14 HB 0.15 -0.01 0.14 -0.04 1.89 2.13 1h4bA9 ILE 14 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.51 1h4bA9 ILE 14 HG13 0.08 0.16 0.14 -0.04 1.21 1.55 1h4bA9 ILE 14 HG23 0.24 -0.02 -0.11 -0.04 0.93 0.99 1h4bA9 ILE 14 HD13 0.24 -0.04 -0.15 -0.04 0.88 0.89 1h4bA9 PHE 15 H 0.10 0.79 -0.07 -0.55 8.34 8.61 1h4bA9 PHE 15 HA -0.24 -0.02 0.41 -0.75 4.62 4.02 1h4bA9 PHE 15 HB2 -0.06 0.01 0.09 -0.04 3.15 3.15 1h4bA9 PHE 15 HB3 0.05 0.07 0.11 -0.04 3.06 3.25 1h4bA9 PHE 15 HD2 -0.14 0.07 -0.23 -0.04 7.28 6.94 1h4bA9 PHE 15 HE2 0.07 -0.05 -0.35 -0.04 7.38 7.02 1h4bA9 PHE 15 HZ 0.08 0.25 -0.10 -0.04 7.32 7.51 1h4bA9 LYS 16 H 0.01 0.62 -0.30 -0.55 8.42 8.19 1h4bA9 LYS 16 HA -0.01 -0.10 0.39 -0.75 4.32 3.84 1h4bA9 LYS 16 HB2 -0.09 0.13 0.20 -0.04 1.87 2.07 1h4bA9 LYS 16 HB3 -0.08 -0.02 -0.00 -0.04 1.79 1.64 1h4bA9 LYS 16 HG2 -0.04 -0.11 0.04 -0.04 1.46 1.31 1h4bA9 LYS 16 HG3 -0.09 0.09 0.10 -0.04 1.46 1.52 1h4bA9 LYS 16 HD2 -0.08 0.01 -0.13 -0.04 1.69 1.45 1h4bA9 LYS 16 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1h4bA9 LYS 16 HE2 -0.14 -0.06 -0.02 -0.04 2.99 2.74 1h4bA9 LYS 16 HE3 -0.16 -0.06 -0.07 -0.04 2.99 2.66 1h4bA9 ARG 17 H -0.28 0.32 -0.51 -0.55 8.46 7.44 1h4bA9 ARG 17 HA -0.28 0.06 0.39 -0.75 4.34 3.76 1h4bA9 ARG 17 HB2 -0.94 0.12 0.13 -0.04 1.90 1.17 1h4bA9 ARG 17 HB3 -1.01 -0.06 -0.02 -0.04 1.80 0.67 1h4bA9 ARG 17 HG2 -0.27 -0.06 0.00 -0.04 1.67 1.30 1h4bA9 ARG 17 HG3 -0.32 0.36 0.11 -0.04 1.67 1.77 1h4bA9 ARG 17 HD2 -0.98 -0.01 -0.02 -0.04 3.22 2.17 1h4bA9 ARG 17 HD3 -0.31 -0.05 -0.01 -0.04 3.22 2.81 1h4bA9 PHE 18 H -0.39 0.31 -0.30 -0.55 8.34 7.40 1h4bA9 PHE 18 HA -0.22 0.04 0.36 -0.75 4.62 4.05 1h4bA9 PHE 18 HB2 -0.69 0.10 0.14 -0.04 3.15 2.65 1h4bA9 PHE 18 HB3 -0.38 -0.19 -0.08 -0.04 3.06 2.37 1h4bA9 PHE 18 HD2 -0.33 0.03 -0.05 -0.04 7.28 6.89 1h4bA9 PHE 18 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.24 1h4bA9 PHE 18 HZ 0.17 -0.01 -0.09 -0.04 7.32 7.35 1h4bA9 ASP 19 H -0.35 0.56 -0.20 -0.55 8.40 7.85 1h4bA9 ASP 19 HA -0.13 -0.15 0.39 -0.75 4.63 3.97 1h4bA9 ASP 19 HB2 -0.27 0.08 0.01 -0.04 2.71 2.50 1h4bA9 ASP 19 HB3 -0.08 0.19 0.12 -0.04 2.70 2.90 1h4bA9 ALA 20 H -0.05 0.02 0.32 -0.55 8.40 8.14 1h4bA9 ALA 20 HA -0.05 0.25 0.40 -0.75 4.34 4.18 1h4bA9 ALA 20 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1h4bA9 ASN 21 H -0.03 -0.05 0.05 -0.55 8.53 7.95 1h4bA9 ASN 21 HA -0.03 0.23 0.64 -0.75 4.76 4.85 1h4bA9 ASN 21 HB2 -0.03 0.07 0.05 -0.04 2.88 2.93 1h4bA9 ASN 21 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1h4bA9 ASN 21 HD21 -0.04 0.08 -0.05 -0.04 7.03 6.97 1h4bA9 ASN 21 HD22 -0.07 -0.04 -0.02 -0.04 7.74 7.57 1h4bA9 GLY 22 H -0.03 -0.13 -0.27 -0.55 8.43 7.45 1h4bA9 GLY 22 HA2 -0.02 0.27 0.59 -0.51 4.01 4.35 1h4bA9 GLY 22 HA3 -0.00 0.01 0.23 -0.51 4.01 3.74 1h4bA9 ASP 23 H -0.01 0.01 0.05 -0.55 8.40 7.90 1h4bA9 ASP 23 HA -0.01 0.31 0.75 -0.75 4.63 4.92 1h4bA9 ASP 23 HB2 -0.05 0.05 0.14 -0.04 2.71 2.80 1h4bA9 ASP 23 HB3 -0.05 0.06 -0.02 -0.04 2.70 2.65 1h4bA9 GLY 24 H 0.08 0.06 -0.26 -0.55 8.43 7.76 1h4bA9 GLY 24 HA2 0.08 0.20 0.66 -0.51 4.01 4.44 1h4bA9 GLY 24 HA3 0.20 0.01 0.28 -0.51 4.01 4.00 1h4bA9 LYS 25 H 0.04 0.04 -0.38 -0.55 8.42 7.57 1h4bA9 LYS 25 HA 0.24 0.33 0.80 -0.75 4.32 4.94 1h4bA9 LYS 25 HB2 0.09 -0.05 -0.17 -0.04 1.87 1.70 1h4bA9 LYS 25 HB3 -0.01 0.07 -0.26 -0.04 1.79 1.55 1h4bA9 LYS 25 HG2 -0.20 -0.02 -0.07 -0.04 1.46 1.13 1h4bA9 LYS 25 HG3 -0.34 -0.06 -0.31 -0.04 1.46 0.70 1h4bA9 LYS 25 HD2 -1.61 -0.00 -0.19 -0.04 1.69 -0.15 1h4bA9 LYS 25 HD3 -0.42 0.06 -0.11 -0.04 1.68 1.16 1h4bA9 LYS 25 HE2 -1.13 0.06 -0.09 -0.04 2.99 1.79 1h4bA9 LYS 25 HE3 -0.45 0.03 -0.06 -0.04 2.99 2.47 1h4bA9 ILE 26 H 0.21 0.30 0.23 -0.55 8.25 8.44 1h4bA9 ILE 26 HA 0.02 0.11 0.97 -0.75 4.18 4.53 1h4bA9 ILE 26 HB -0.03 -0.05 0.07 -0.04 1.89 1.83 1h4bA9 ILE 26 HG12 -0.34 -0.03 -0.36 -0.04 1.49 0.72 1h4bA9 ILE 26 HG13 -0.09 0.25 -0.04 -0.04 1.21 1.29 1h4bA9 ILE 26 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 1h4bA9 ILE 26 HD13 -0.82 0.02 -0.12 -0.04 0.88 -0.08 1h4bA9 SER 27 H 0.13 0.11 0.23 -0.55 8.46 8.38 1h4bA9 SER 27 HA 0.24 0.46 0.98 -0.75 4.49 5.42 1h4bA9 SER 27 HB2 0.30 0.08 0.18 -0.04 3.95 4.47 1h4bA9 SER 27 HB3 0.56 0.09 0.02 -0.04 3.93 4.56 1h4bA9 ALA 28 H 0.02 0.31 0.20 -0.55 8.40 8.38 1h4bA9 ALA 28 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1h4bA9 ALA 28 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1h4bA9 ALA 29 H 0.06 0.11 -0.15 -0.55 8.40 7.87 1h4bA9 ALA 29 HA 0.04 0.10 0.37 -0.75 4.34 4.09 1h4bA9 ALA 29 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1h4bA9 GLU 30 H 0.07 -0.02 -0.37 -0.55 8.60 7.73 1h4bA9 GLU 30 HA 0.03 0.16 0.63 -0.75 4.29 4.37 1h4bA9 GLU 30 HB2 0.05 -0.20 0.33 -0.04 2.09 2.22 1h4bA9 GLU 30 HB3 0.01 0.25 0.24 -0.04 1.99 2.45 1h4bA9 GLU 30 HG2 0.01 0.12 0.12 -0.04 2.34 2.55 1h4bA9 GLU 30 HG3 0.05 -0.07 0.11 -0.04 2.34 2.39 1h4bA9 LEU 31 H 0.06 0.76 0.13 -0.55 8.37 8.76 1h4bA9 LEU 31 HA 0.24 0.09 0.40 -0.75 4.35 4.33 1h4bA9 LEU 31 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1h4bA9 LEU 31 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1h4bA9 LEU 31 HG -0.24 0.03 0.01 -0.04 1.64 1.40 1h4bA9 LEU 31 HD13 -0.21 -0.00 -0.10 -0.04 0.93 0.58 1h4bA9 LEU 31 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 1h4bA9 GLY 32 H 0.06 0.78 -0.02 -0.55 8.43 8.70 1h4bA9 GLY 32 HA2 0.05 0.02 0.28 -0.51 4.01 3.85 1h4bA9 GLY 32 HA3 0.07 -0.04 0.38 -0.51 4.01 3.92 1h4bA9 GLU 33 H 0.06 0.35 -0.38 -0.55 8.60 8.09 1h4bA9 GLU 33 HA 0.04 -0.04 0.40 -0.75 4.29 3.93 1h4bA9 GLU 33 HB2 0.04 0.14 0.40 -0.04 2.09 2.63 1h4bA9 GLU 33 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1h4bA9 GLU 33 HG2 0.02 -0.07 0.10 -0.04 2.34 2.36 1h4bA9 GLU 33 HG3 0.03 0.07 0.19 -0.04 2.34 2.58 1h4bA9 ALA 34 H 0.11 0.54 -0.17 -0.55 8.40 8.33 1h4bA9 ALA 34 HA 0.09 0.07 0.45 -0.75 4.34 4.20 1h4bA9 ALA 34 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 1h4bA9 LEU 35 H 0.20 0.61 -0.12 -0.55 8.37 8.51 1h4bA9 LEU 35 HA 0.21 0.01 0.36 -0.75 4.35 4.18 1h4bA9 LEU 35 HB2 0.12 0.09 0.19 -0.04 1.64 2.00 1h4bA9 LEU 35 HB3 0.09 -0.11 -0.06 -0.04 1.64 1.53 1h4bA9 LEU 35 HG 0.24 0.09 -0.01 -0.04 1.64 1.93 1h4bA9 LEU 35 HD13 0.06 -0.04 -0.09 -0.04 0.93 0.83 1h4bA9 LEU 35 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.05 1h4bA9 LYS 36 H 0.07 0.53 -0.46 -0.55 8.42 8.00 1h4bA9 LYS 36 HA 0.02 -0.12 0.29 -0.75 4.32 3.76 1h4bA9 LYS 36 HB2 0.03 0.47 0.15 -0.04 1.87 2.48 1h4bA9 LYS 36 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.67 1h4bA9 LYS 36 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 1h4bA9 LYS 36 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1h4bA9 LYS 36 HD2 0.01 -0.08 0.00 -0.04 1.69 1.59 1h4bA9 LYS 36 HD3 0.02 0.06 0.06 -0.04 1.68 1.78 1h4bA9 LYS 36 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1h4bA9 LYS 36 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 1h4bA9 THR 37 H -0.00 0.48 -0.80 -0.55 8.28 7.41 1h4bA9 THR 37 HA -0.11 -0.01 0.30 -0.75 4.39 3.82 1h4bA9 THR 37 HB -0.29 0.12 0.11 -0.04 4.32 4.21 1h4bA9 THR 37 HG23 -0.15 -0.02 -0.10 -0.04 1.22 0.90 1h4bA9 LEU 38 H -0.00 0.83 -0.42 -0.55 8.37 8.23 1h4bA9 LEU 38 HA -0.02 0.04 0.39 -0.75 4.35 4.01 1h4bA9 LEU 38 HB2 0.02 -0.05 -0.03 -0.04 1.64 1.54 1h4bA9 LEU 38 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.49 1h4bA9 LEU 38 HG 0.03 0.03 0.02 -0.04 1.64 1.68 1h4bA9 LEU 38 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1h4bA9 LEU 38 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1h4bA9 GLY 39 H -0.01 0.55 -0.13 -0.55 8.43 8.30 1h4bA9 GLY 39 HA2 -0.01 0.12 0.50 -0.51 4.01 4.11 1h4bA9 GLY 39 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 1h4bA9 SER 40 H 0.01 0.01 -0.77 -0.55 8.46 7.16 1h4bA9 SER 40 HA 0.01 0.10 0.56 -0.75 4.49 4.41 1h4bA9 SER 40 HB2 0.01 0.09 -0.18 -0.04 3.95 3.82 1h4bA9 SER 40 HB3 0.01 -0.07 0.17 -0.04 3.93 4.00 1h4bA9 ILE 41 H 0.02 0.26 0.04 -0.55 8.25 8.02 1h4bA9 ILE 41 HA 0.02 0.15 0.67 -0.75 4.18 4.26 1h4bA9 ILE 41 HB 0.03 0.05 -0.30 -0.04 1.89 1.63 1h4bA9 ILE 41 HG12 0.04 -0.03 0.11 -0.04 1.49 1.57 1h4bA9 ILE 41 HG13 0.03 0.05 0.14 -0.04 1.21 1.39 1h4bA9 ILE 41 HG23 0.04 0.02 -0.27 -0.04 0.93 0.68 1h4bA9 ILE 41 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 1h4bA9 THR 42 H 0.03 0.13 0.16 -0.55 8.28 8.05 1h4bA9 THR 42 HA 0.02 0.33 0.94 -0.75 4.39 4.93 1h4bA9 THR 42 HB 0.02 0.13 0.10 -0.04 4.32 4.52 1h4bA9 THR 42 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1h4bA9 PRO 43 HA 0.03 0.12 0.47 -0.51 4.44 4.54 1h4bA9 PRO 43 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1h4bA9 PRO 43 HB3 0.02 0.10 0.08 -0.04 2.02 2.18 1h4bA9 PRO 43 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1h4bA9 PRO 43 HG3 0.02 0.13 0.08 -0.04 2.03 2.22 1h4bA9 PRO 43 HD2 0.02 0.11 0.26 -0.04 3.68 4.03 1h4bA9 PRO 43 HD3 0.02 0.26 0.20 -0.04 3.65 4.10 1h4bA9 ASP 44 H 0.02 0.21 -0.11 -0.55 8.40 7.97 1h4bA9 ASP 44 HA 0.02 0.09 0.38 -0.75 4.63 4.37 1h4bA9 ASP 44 HB2 0.02 -0.00 0.02 -0.04 2.71 2.71 1h4bA9 ASP 44 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1h4bA9 GLU 45 H 0.04 0.16 -0.53 -0.55 8.60 7.72 1h4bA9 GLU 45 HA 0.10 0.14 0.55 -0.75 4.29 4.33 1h4bA9 GLU 45 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 1h4bA9 GLU 45 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 1h4bA9 GLU 45 HG2 0.06 0.05 -0.04 -0.04 2.34 2.37 1h4bA9 GLU 45 HG3 0.04 -0.11 0.00 -0.04 2.34 2.23 1h4bA9 VAL 46 H 0.03 0.21 -0.16 -0.55 8.24 7.77 1h4bA9 VAL 46 HA 0.00 0.09 0.40 -0.75 4.13 3.87 1h4bA9 VAL 46 HB 0.03 0.09 0.20 -0.04 2.12 2.40 1h4bA9 VAL 46 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 1h4bA9 VAL 46 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1h4bA9 LYS 47 H 0.03 0.51 -0.24 -0.55 8.42 8.17 1h4bA9 LYS 47 HA -0.00 -0.02 0.46 -0.75 4.32 4.01 1h4bA9 LYS 47 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 1h4bA9 LYS 47 HB3 0.03 0.12 0.10 -0.04 1.79 2.00 1h4bA9 LYS 47 HG2 0.02 0.05 -0.27 -0.04 1.46 1.21 1h4bA9 LYS 47 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.41 1h4bA9 LYS 47 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1h4bA9 LYS 47 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1h4bA9 LYS 47 HE2 0.01 0.05 -0.06 -0.04 2.99 2.94 1h4bA9 LYS 47 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1h4bA9 HIS 48 H 0.11 0.29 -0.35 -0.55 8.41 7.91 1h4bA9 HIS 48 HA -0.01 0.06 0.40 -0.75 4.63 4.32 1h4bA9 HIS 48 HB2 -0.00 0.03 0.12 -0.04 3.26 3.36 1h4bA9 HIS 48 HB3 0.00 0.08 0.17 -0.04 3.20 3.41 1h4bA9 HIS 48 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.92 1h4bA9 HIS 48 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 1h4bA9 MET 49 H -0.04 0.50 -0.23 -0.55 8.47 8.16 1h4bA9 MET 49 HA -0.27 0.07 0.36 -0.75 4.52 3.93 1h4bA9 MET 49 HB2 -0.09 0.06 0.16 -0.04 2.15 2.25 1h4bA9 MET 49 HB3 -0.19 -0.04 -0.05 -0.04 2.03 1.71 1h4bA9 MET 49 HG2 -0.15 -0.01 -0.00 -0.04 2.63 2.43 1h4bA9 MET 49 HG3 -0.07 0.11 -0.00 -0.04 2.56 2.55 1h4bA9 MET 49 HE3 0.03 0.00 -0.07 -0.04 2.10 2.03 1h4bA9 MET 50 H -0.07 0.53 -0.21 -0.55 8.47 8.17 1h4bA9 MET 50 HA -0.11 -0.02 0.37 -0.75 4.52 4.01 1h4bA9 MET 50 HB2 -0.04 0.12 0.18 -0.04 2.15 2.37 1h4bA9 MET 50 HB3 -0.07 -0.04 -0.07 -0.04 2.03 1.81 1h4bA9 MET 50 HG2 -0.07 -0.05 -0.07 -0.04 2.63 2.40 1h4bA9 MET 50 HG3 -0.06 0.15 0.01 -0.04 2.56 2.61 1h4bA9 MET 50 HE3 -0.04 0.02 0.04 -0.04 2.10 2.08 1h4bA9 ALA 51 H -0.01 0.66 -0.14 -0.55 8.40 8.36 1h4bA9 ALA 51 HA -0.01 -0.04 0.34 -0.75 4.34 3.87 1h4bA9 ALA 51 HB3 0.06 -0.00 0.10 -0.04 1.41 1.52 1h4bA9 GLU 52 H -0.04 0.13 -1.03 -0.55 8.60 7.12 1h4bA9 GLU 52 HA 0.03 0.13 0.73 -0.75 4.29 4.42 1h4bA9 GLU 52 HB2 -0.15 0.08 0.16 -0.04 2.09 2.13 1h4bA9 GLU 52 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.83 1h4bA9 GLU 52 HG2 0.10 0.00 -0.04 -0.04 2.34 2.37 1h4bA9 GLU 52 HG3 0.07 0.08 -0.08 -0.04 2.34 2.38 1h4bA9 ILE 53 H -0.11 0.61 0.16 -0.55 8.25 8.37 1h4bA9 ILE 53 HA -0.03 0.08 0.52 -0.75 4.18 3.99 1h4bA9 ILE 53 HB -0.20 -0.06 0.06 -0.04 1.89 1.64 1h4bA9 ILE 53 HG12 -1.08 -0.02 -0.05 -0.04 1.49 0.30 1h4bA9 ILE 53 HG13 -0.36 0.27 0.04 -0.04 1.21 1.11 1h4bA9 ILE 53 HG23 -0.24 -0.05 -0.13 -0.04 0.93 0.47 1h4bA9 ILE 53 HD13 -0.74 -0.04 -0.13 -0.04 0.88 -0.07 1h4bA9 ASP 54 H -0.05 0.96 0.01 -0.55 8.40 8.77 1h4bA9 ASP 54 HA 0.00 -0.14 0.37 -0.75 4.63 4.11 1h4bA9 ASP 54 HB2 -0.04 0.18 -0.03 -0.04 2.71 2.78 1h4bA9 ASP 54 HB3 -0.02 0.13 0.06 -0.04 2.70 2.83 1h4bA9 THR 55 H 0.02 0.05 0.35 -0.55 8.28 8.14 1h4bA9 THR 55 HA 0.01 0.22 0.41 -0.75 4.39 4.27 1h4bA9 THR 55 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1h4bA9 THR 55 HG23 0.01 0.08 0.12 -0.04 1.22 1.39 1h4bA9 ASP 56 H 0.02 -0.06 0.05 -0.55 8.40 7.86 1h4bA9 ASP 56 HA 0.01 0.23 0.64 -0.75 4.63 4.75 1h4bA9 ASP 56 HB2 0.02 0.05 -0.04 -0.04 2.71 2.70 1h4bA9 ASP 56 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 1h4bA9 GLY 57 H 0.00 -0.13 -0.19 -0.55 8.43 7.57 1h4bA9 GLY 57 HA2 -0.01 0.29 0.65 -0.51 4.01 4.43 1h4bA9 GLY 57 HA3 -0.03 0.04 0.21 -0.51 4.01 3.73 1h4bA9 ASP 58 H 0.00 -0.02 0.03 -0.55 8.40 7.86 1h4bA9 ASP 58 HA -0.01 0.24 0.53 -0.75 4.63 4.64 1h4bA9 ASP 58 HB2 0.11 0.07 0.11 -0.04 2.71 2.96 1h4bA9 ASP 58 HB3 0.06 0.01 0.03 -0.04 2.70 2.77 1h4bA9 GLY 59 H -0.13 0.01 -0.41 -0.55 8.43 7.35 1h4bA9 GLY 59 HA2 -0.68 0.22 0.71 -0.51 4.01 3.75 1h4bA9 GLY 59 HA3 -0.30 0.03 0.23 -0.51 4.01 3.46 1h4bA9 PHE 60 H -0.09 0.02 -0.24 -0.55 8.34 7.47 1h4bA9 PHE 60 HA 0.02 0.49 0.98 -0.75 4.62 5.35 1h4bA9 PHE 60 HB2 0.04 -0.03 -0.17 -0.04 3.15 2.96 1h4bA9 PHE 60 HB3 0.05 -0.14 -0.17 -0.04 3.06 2.76 1h4bA9 PHE 60 HD2 0.02 -0.04 -0.38 -0.04 7.28 6.84 1h4bA9 PHE 60 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1h4bA9 PHE 60 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1h4bA9 ILE 61 H 0.21 0.38 0.31 -0.55 8.25 8.59 1h4bA9 ILE 61 HA 0.13 0.10 0.92 -0.75 4.18 4.59 1h4bA9 ILE 61 HB 0.16 -0.01 0.09 -0.04 1.89 2.09 1h4bA9 ILE 61 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 1h4bA9 ILE 61 HG13 -0.06 0.06 -0.10 -0.04 1.21 1.07 1h4bA9 ILE 61 HG23 0.18 0.06 -0.13 -0.04 0.93 1.00 1h4bA9 ILE 61 HD13 -0.01 0.06 -0.38 -0.04 0.88 0.50 1h4bA9 SER 62 H 0.15 0.07 0.22 -0.55 8.46 8.35 1h4bA9 SER 62 HA 0.28 0.64 0.94 -0.75 4.49 5.59 1h4bA9 SER 62 HB2 0.01 -0.25 0.11 -0.04 3.95 3.78 1h4bA9 SER 62 HB3 0.05 0.13 0.20 -0.04 3.93 4.27 1h4bA9 PHE 63 H -0.31 0.31 0.21 -0.55 8.34 8.01 1h4bA9 PHE 63 HA -1.85 0.11 0.36 -0.75 4.62 2.48 1h4bA9 PHE 63 HB2 -0.85 0.08 0.12 -0.04 3.15 2.46 1h4bA9 PHE 63 HB3 -0.36 -0.03 0.12 -0.04 3.06 2.75 1h4bA9 PHE 63 HD2 -0.38 -0.00 -0.04 -0.04 7.28 6.82 1h4bA9 PHE 63 HE2 0.03 0.06 -0.40 -0.04 7.38 7.02 1h4bA9 PHE 63 HZ 0.03 0.04 -0.05 -0.04 7.32 7.31 1h4bA9 GLN 64 H -0.13 0.09 -0.15 -0.55 8.47 7.74 1h4bA9 GLN 64 HA -0.31 0.12 0.40 -0.75 4.36 3.81 1h4bA9 GLN 64 HB2 -0.06 0.04 0.10 -0.04 2.15 2.20 1h4bA9 GLN 64 HB3 -0.05 -0.06 0.08 -0.04 2.02 1.94 1h4bA9 GLN 64 HG2 -0.09 0.02 0.05 -0.04 2.40 2.34 1h4bA9 GLN 64 HG3 -0.04 0.05 -0.00 -0.04 2.39 2.36 1h4bA9 GLN 64 HE21 -0.06 0.03 -0.02 -0.04 6.97 6.88 1h4bA9 GLN 64 HE22 -0.04 0.04 -0.06 -0.04 7.69 7.59 1h4bA9 GLU 65 H -0.04 -0.01 -0.21 -0.55 8.60 7.78 1h4bA9 GLU 65 HA -0.01 0.09 0.44 -0.75 4.29 4.07 1h4bA9 GLU 65 HB2 0.08 -0.18 0.29 -0.04 2.09 2.24 1h4bA9 GLU 65 HB3 0.05 0.18 0.07 -0.04 1.99 2.26 1h4bA9 GLU 65 HG2 0.02 0.11 0.19 -0.04 2.34 2.62 1h4bA9 GLU 65 HG3 0.02 -0.01 0.14 -0.04 2.34 2.46 1h4bA9 PHE 66 H 0.13 0.69 -0.15 -0.55 8.34 8.45 1h4bA9 PHE 66 HA 0.02 0.03 0.36 -0.75 4.62 4.27 1h4bA9 PHE 66 HB2 0.40 -0.02 -0.01 -0.04 3.15 3.48 1h4bA9 PHE 66 HB3 0.08 0.10 0.07 -0.04 3.06 3.27 1h4bA9 PHE 66 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.03 1h4bA9 PHE 66 HE2 -0.12 0.00 -0.07 -0.04 7.38 7.16 1h4bA9 PHE 66 HZ 0.24 0.02 -0.08 -0.04 7.32 7.47 1h4bA9 THR 67 H -0.15 0.52 -0.28 -0.55 8.28 7.82 1h4bA9 THR 67 HA -0.02 -0.01 0.42 -0.75 4.39 4.03 1h4bA9 THR 67 HB -0.32 0.10 0.23 -0.04 4.32 4.30 1h4bA9 THR 67 HG23 -0.12 -0.02 -0.13 -0.04 1.22 0.91 1h4bA9 ASP 68 H -0.08 0.65 -0.02 -0.55 8.40 8.40 1h4bA9 ASP 68 HA -0.06 -0.00 0.41 -0.75 4.63 4.22 1h4bA9 ASP 68 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 1h4bA9 ASP 68 HB3 -0.01 0.10 0.17 -0.04 2.70 2.91 1h4bA9 PHE 69 H 0.05 0.54 -0.22 -0.55 8.34 8.16 1h4bA9 PHE 69 HA -0.13 0.07 0.50 -0.75 4.62 4.30 1h4bA9 PHE 69 HB2 -0.15 0.05 0.09 -0.04 3.15 3.10 1h4bA9 PHE 69 HB3 -0.25 0.09 0.17 -0.04 3.06 3.03 1h4bA9 PHE 69 HD2 -0.47 0.13 -0.10 -0.04 7.28 6.80 1h4bA9 PHE 69 HE2 -0.31 -0.01 -0.11 -0.04 7.38 6.91 1h4bA9 PHE 69 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.04 1h4bA9 GLY 70 H -0.07 0.61 -0.16 -0.55 8.43 8.25 1h4bA9 GLY 70 HA2 -0.14 0.04 0.29 -0.51 4.01 3.69 1h4bA9 GLY 70 HA3 -0.45 -0.01 0.28 -0.51 4.01 3.32 1h4bA9 ARG 71 H -0.15 0.49 -0.43 -0.55 8.46 7.82 1h4bA9 ARG 71 HA -0.10 -0.04 0.41 -0.75 4.34 3.86 1h4bA9 ARG 71 HB2 -0.10 0.23 0.11 -0.04 1.90 2.11 1h4bA9 ARG 71 HB3 -0.08 -0.06 0.06 -0.04 1.80 1.68 1h4bA9 ARG 71 HG2 -0.06 -0.09 0.02 -0.04 1.67 1.49 1h4bA9 ARG 71 HG3 -0.08 0.29 0.07 -0.04 1.67 1.92 1h4bA9 ARG 71 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 1h4bA9 ARG 71 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.03 1h4bA9 ALA 72 H -0.28 0.36 -0.43 -0.55 8.40 7.51 1h4bA9 ALA 72 HA -0.15 0.03 0.49 -0.75 4.34 3.96 1h4bA9 ALA 72 HB3 -0.24 0.01 0.11 -0.04 1.41 1.25 1h4bA9 ASN 73 H -0.39 0.35 -0.55 -0.55 8.53 7.39 1h4bA9 ASN 73 HA -0.15 0.11 0.65 -0.75 4.76 4.61 1h4bA9 ASN 73 HB2 -0.37 -0.05 0.15 -0.04 2.88 2.57 1h4bA9 ASN 73 HB3 -0.15 -0.05 0.13 -0.04 2.79 2.68 1h4bA9 ASN 73 HD21 -1.26 -0.02 -0.11 -0.04 7.03 5.60 1h4bA9 ASN 73 HD22 -0.45 0.02 -0.13 -0.04 7.74 7.14 1h4bA9 ARG 74 H -0.12 0.28 -0.01 -0.55 8.46 8.06 1h4bA9 ARG 74 HA -0.05 0.07 0.44 -0.75 4.34 4.05 1h4bA9 ARG 74 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 1h4bA9 ARG 74 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.74 1h4bA9 ARG 74 HG2 -0.05 -0.00 -0.06 -0.04 1.67 1.52 1h4bA9 ARG 74 HG3 -0.08 0.15 0.17 -0.04 1.67 1.88 1h4bA9 ARG 74 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1h4bA9 ARG 74 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 1h4bA9 GLY 75 H -0.04 0.13 -0.29 -0.55 8.43 7.68 1h4bA9 GLY 75 HA2 -0.00 0.06 0.24 -0.51 4.01 3.80 1h4bA9 GLY 75 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1h4bA9 LEU 76 H -0.04 0.33 -0.44 -0.55 8.37 7.67 1h4bA9 LEU 76 HA 0.05 0.05 0.44 -0.75 4.35 4.13 1h4bA9 LEU 76 HB2 -0.07 0.29 0.21 -0.04 1.64 2.02 1h4bA9 LEU 76 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.64 1h4bA9 LEU 76 HG -0.04 -0.07 0.04 -0.04 1.64 1.53 1h4bA9 LEU 76 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1h4bA9 LEU 76 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1h4bA9 LEU 77 H 0.05 0.42 -0.05 -0.55 8.37 8.25 1h4bA9 LEU 77 HA 0.28 0.01 0.41 -0.75 4.35 4.30 1h4bA9 LEU 77 HB2 0.13 0.14 0.13 -0.04 1.64 2.00 1h4bA9 LEU 77 HB3 0.28 -0.03 0.01 -0.04 1.64 1.86 1h4bA9 LEU 77 HG 0.02 0.13 0.08 -0.04 1.64 1.84 1h4bA9 LEU 77 HD13 0.16 -0.00 0.00 -0.04 0.93 1.05 1h4bA9 LEU 77 HD23 0.33 -0.01 -0.06 -0.04 0.89 1.10 1h4bA9 LYS 78 H 0.09 0.43 -0.31 -0.55 8.42 8.08 1h4bA9 LYS 78 HA 0.10 0.01 0.36 -0.75 4.32 4.04 1h4bA9 LYS 78 HB2 0.06 0.17 0.08 -0.04 1.87 2.14 1h4bA9 LYS 78 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1h4bA9 LYS 78 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.44 1h4bA9 LYS 78 HG3 0.06 0.23 0.02 -0.04 1.46 1.73 1h4bA9 LYS 78 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1h4bA9 LYS 78 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 1h4bA9 LYS 78 HE2 0.03 -0.08 -0.09 -0.04 2.99 2.80 1h4bA9 LYS 78 HE3 0.04 0.09 0.03 -0.04 2.99 3.11 1h4bA9 ASP 79 H 0.10 0.35 -0.57 -0.55 8.40 7.73 1h4bA9 ASP 79 HA 0.07 0.07 0.53 -0.75 4.63 4.55 1h4bA9 ASP 79 HB2 0.06 0.00 0.12 -0.04 2.71 2.85 1h4bA9 ASP 79 HB3 0.10 0.15 0.17 -0.04 2.70 3.09 1h4bA9 VAL 80 H 0.18 0.34 -0.06 -0.55 8.24 8.16 1h4bA9 VAL 80 HA 0.19 0.10 0.62 -0.75 4.13 4.29 1h4bA9 VAL 80 HB 0.36 0.04 0.06 -0.04 2.12 2.54 1h4bA9 VAL 80 HG13 0.50 -0.01 -0.01 -0.04 0.97 1.41 1h4bA9 VAL 80 HG23 0.29 0.05 -0.00 -0.04 0.95 1.24 1h4bA9 ALA 81 H 0.19 0.62 -0.07 -0.55 8.40 8.58 1h4bA9 ALA 81 HA 0.17 0.02 0.34 -0.75 4.34 4.13 1h4bA9 ALA 81 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1h4bA9 LYS 82 H 0.12 0.11 -0.91 -0.55 8.42 7.18 1h4bA9 LYS 82 HA 0.06 0.14 0.66 -0.75 4.32 4.43 1h4bA9 LYS 82 HB2 0.05 0.11 0.03 -0.04 1.87 2.02 1h4bA9 LYS 82 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 1h4bA9 LYS 82 HG2 0.05 -0.04 -0.12 -0.04 1.46 1.31 1h4bA9 LYS 82 HG3 0.07 0.37 0.05 -0.04 1.46 1.90 1h4bA9 LYS 82 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 1h4bA9 LYS 82 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1h4bA9 LYS 82 HE2 0.05 0.07 -0.00 -0.04 2.99 3.06 1h4bA9 LYS 82 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 1h4bA9 ILE 83 H 0.07 0.13 -0.13 -0.55 8.25 7.77 1h4bA9 ILE 83 HA -0.11 0.01 0.38 -0.75 4.18 3.71 1h4bA9 ILE 83 HB -0.16 0.08 0.15 -0.04 1.89 1.91 1h4bA9 ILE 83 HG12 -0.05 -0.02 0.05 -0.04 1.49 1.44 1h4bA9 ILE 83 HG13 0.03 0.22 0.23 -0.04 1.21 1.65 1h4bA9 ILE 83 HG23 -0.48 -0.01 -0.05 -0.04 0.93 0.35 1h4bA9 ILE 83 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1h4bA9 PHE 84 H 0.20 0.29 -0.48 -0.55 8.34 7.80 1h4bA9 PHE 84 HA -0.05 0.16 0.50 -0.75 4.62 4.48 1h4bA9 PHE 84 HB2 -0.05 0.03 -0.02 -0.04 3.15 3.07 1h4bA9 PHE 84 HB3 -0.07 -0.02 0.01 -0.04 3.06 2.93 1h4bA9 PHE 84 HD2 -0.09 0.16 -0.02 -0.04 7.28 7.29 1h4bA9 PHE 84 HE2 -0.18 -0.04 -0.05 -0.04 7.38 7.08 1h4bA9 PHE 84 HZ -0.34 0.01 -0.10 -0.04 7.32 6.84