============================================================================= 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 3.386 -10.427 -1.653 -99.200 -91.000 PHE 15 1.000 -11.265 -17.945 8.088 -99.200 -91.000 PHE 18 1.000 -14.268 -21.004 1.800 -99.200 -91.000 HIS 48 0.900 -10.118 -36.165 3.530 -99.200 -91.000 PHE 60 1.000 -16.375 -25.274 15.114 -99.200 -91.000 PHE 63 1.000 -6.928 -14.640 7.657 -99.200 -91.000 PHE 66 1.000 -8.834 -20.373 3.592 -99.200 -91.000 PHE 69 1.000 -6.290 -25.118 2.629 -99.200 -91.000 PHE 84 1.000 -17.429 -18.633 -2.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4bA12 ALA 1 HA -0.00 -0.01 0.13 -0.75 4.34 3.71 1h4bA12 ALA 1 HB3 -0.02 0.00 0.04 -0.04 1.41 1.38 1h4bA12 ASP 2 H 0.01 0.12 0.01 -0.55 8.40 7.99 1h4bA12 ASP 2 HA 0.07 0.22 0.86 -0.75 4.63 5.03 1h4bA12 ASP 2 HB2 0.10 0.02 0.02 -0.04 2.71 2.80 1h4bA12 ASP 2 HB3 0.22 -0.04 0.22 -0.04 2.70 3.06 1h4bA12 ASP 3 H -0.02 0.33 -0.07 -0.55 8.40 8.09 1h4bA12 ASP 3 HA -0.32 0.07 0.77 -0.75 4.63 4.40 1h4bA12 ASP 3 HB2 -0.08 0.04 -0.02 -0.04 2.71 2.61 1h4bA12 ASP 3 HB3 -0.05 0.02 0.14 -0.04 2.70 2.78 1h4bA12 HIS 4 H -0.85 0.15 0.19 -0.55 8.41 7.35 1h4bA12 HIS 4 HA 0.01 0.31 0.92 -0.75 4.63 5.12 1h4bA12 HIS 4 HB2 0.02 -0.25 0.08 -0.04 3.26 3.07 1h4bA12 HIS 4 HB3 0.01 0.11 0.07 -0.04 3.20 3.35 1h4bA12 HIS 4 HD2 0.01 -0.01 -0.42 -0.04 6.97 6.50 1h4bA12 HIS 4 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 1h4bA12 PRO 5 HA 0.06 0.10 0.43 -0.51 4.44 4.53 1h4bA12 PRO 5 HB2 0.06 0.06 -0.00 -0.04 2.28 2.35 1h4bA12 PRO 5 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 1h4bA12 PRO 5 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 1h4bA12 PRO 5 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 1h4bA12 PRO 5 HD2 0.15 0.11 0.25 -0.04 3.68 4.15 1h4bA12 PRO 5 HD3 0.09 0.23 0.20 -0.04 3.65 4.13 1h4bA12 GLN 6 H 0.16 0.14 -0.23 -0.55 8.47 8.00 1h4bA12 GLN 6 HA 0.08 0.12 0.41 -0.75 4.36 4.21 1h4bA12 GLN 6 HB2 0.23 -0.04 0.07 -0.04 2.15 2.38 1h4bA12 GLN 6 HB3 0.13 0.07 -0.04 -0.04 2.02 2.13 1h4bA12 GLN 6 HG2 0.05 0.05 0.03 -0.04 2.40 2.49 1h4bA12 GLN 6 HG3 0.06 -0.03 0.02 -0.04 2.39 2.39 1h4bA12 GLN 6 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.86 1h4bA12 GLN 6 HE22 -0.11 0.05 0.01 -0.04 7.69 7.60 1h4bA12 ASP 7 H 0.12 0.16 -0.30 -0.55 8.40 7.84 1h4bA12 ASP 7 HA 0.08 0.09 0.42 -0.75 4.63 4.47 1h4bA12 ASP 7 HB2 -0.07 0.16 0.15 -0.04 2.71 2.91 1h4bA12 ASP 7 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 1h4bA12 LYS 8 H 0.07 0.24 -0.25 -0.55 8.42 7.93 1h4bA12 LYS 8 HA 0.21 0.00 0.34 -0.75 4.32 4.11 1h4bA12 LYS 8 HB2 0.10 0.21 0.16 -0.04 1.87 2.30 1h4bA12 LYS 8 HB3 0.18 -0.01 -0.02 -0.04 1.79 1.90 1h4bA12 LYS 8 HG2 0.13 -0.03 0.02 -0.04 1.46 1.54 1h4bA12 LYS 8 HG3 0.07 0.05 0.03 -0.04 1.46 1.56 1h4bA12 LYS 8 HD2 0.10 0.02 0.00 -0.04 1.69 1.77 1h4bA12 LYS 8 HD3 0.23 -0.03 -0.02 -0.04 1.68 1.83 1h4bA12 LYS 8 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1h4bA12 LYS 8 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1h4bA12 ALA 9 H 0.09 0.34 -0.49 -0.55 8.40 7.79 1h4bA12 ALA 9 HA 0.04 0.01 0.39 -0.75 4.34 4.02 1h4bA12 ALA 9 HB3 0.05 0.07 0.11 -0.04 1.41 1.60 1h4bA12 GLU 10 H 0.10 0.35 -0.14 -0.55 8.60 8.35 1h4bA12 GLU 10 HA 0.09 0.07 0.45 -0.75 4.29 4.15 1h4bA12 GLU 10 HB2 0.11 0.06 0.15 -0.04 2.09 2.37 1h4bA12 GLU 10 HB3 0.11 0.01 0.03 -0.04 1.99 2.09 1h4bA12 GLU 10 HG2 0.07 0.00 0.02 -0.04 2.34 2.39 1h4bA12 GLU 10 HG3 0.08 0.11 0.13 -0.04 2.34 2.63 1h4bA12 ARG 11 H 0.18 0.62 -0.07 -0.55 8.46 8.64 1h4bA12 ARG 11 HA 0.35 0.03 0.42 -0.75 4.34 4.38 1h4bA12 ARG 11 HB2 0.33 0.03 0.13 -0.04 1.90 2.35 1h4bA12 ARG 11 HB3 0.36 -0.05 -0.02 -0.04 1.80 2.05 1h4bA12 ARG 11 HG2 0.26 -0.01 -0.01 -0.04 1.67 1.86 1h4bA12 ARG 11 HG3 0.15 0.09 -0.07 -0.04 1.67 1.80 1h4bA12 ARG 11 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 1h4bA12 ARG 11 HD3 0.09 0.02 0.01 -0.04 3.22 3.30 1h4bA12 GLU 12 H 0.23 0.95 -0.10 -0.55 8.60 9.14 1h4bA12 GLU 12 HA -0.36 -0.06 0.43 -0.75 4.29 3.55 1h4bA12 GLU 12 HB2 -0.04 0.17 0.19 -0.04 2.09 2.37 1h4bA12 GLU 12 HB3 -0.21 -0.02 -0.03 -0.04 1.99 1.69 1h4bA12 GLU 12 HG2 -1.78 -0.09 0.02 -0.04 2.34 0.45 1h4bA12 GLU 12 HG3 -0.16 0.02 -0.00 -0.04 2.34 2.15 1h4bA12 ARG 13 H 0.05 0.60 -0.17 -0.55 8.46 8.39 1h4bA12 ARG 13 HA -0.03 0.03 0.45 -0.75 4.34 4.03 1h4bA12 ARG 13 HB2 0.04 0.07 0.18 -0.04 1.90 2.15 1h4bA12 ARG 13 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.79 1h4bA12 ARG 13 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1h4bA12 ARG 13 HG3 0.00 0.05 0.14 -0.04 1.67 1.83 1h4bA12 ARG 13 HD2 0.04 0.01 -0.31 -0.04 3.22 2.91 1h4bA12 ARG 13 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.18 1h4bA12 ILE 14 H 0.09 0.56 -0.17 -0.55 8.25 8.18 1h4bA12 ILE 14 HA -0.09 0.11 0.47 -0.75 4.18 3.92 1h4bA12 ILE 14 HB 0.19 -0.01 0.15 -0.04 1.89 2.18 1h4bA12 ILE 14 HG12 0.14 -0.01 0.05 -0.04 1.49 1.63 1h4bA12 ILE 14 HG13 0.11 0.13 0.15 -0.04 1.21 1.55 1h4bA12 ILE 14 HG23 0.35 -0.03 -0.06 -0.04 0.93 1.15 1h4bA12 ILE 14 HD13 0.23 -0.08 -0.14 -0.04 0.88 0.85 1h4bA12 PHE 15 H 0.11 0.77 -0.07 -0.55 8.34 8.60 1h4bA12 PHE 15 HA -0.44 -0.03 0.40 -0.75 4.62 3.80 1h4bA12 PHE 15 HB2 -0.19 0.01 0.09 -0.04 3.15 3.02 1h4bA12 PHE 15 HB3 0.08 0.08 0.13 -0.04 3.06 3.30 1h4bA12 PHE 15 HD2 -0.26 0.07 -0.18 -0.04 7.28 6.88 1h4bA12 PHE 15 HE2 0.06 -0.03 -0.29 -0.04 7.38 7.08 1h4bA12 PHE 15 HZ 0.07 0.19 -0.11 -0.04 7.32 7.43 1h4bA12 LYS 16 H 0.01 0.57 -0.36 -0.55 8.42 8.09 1h4bA12 LYS 16 HA -0.09 -0.10 0.39 -0.75 4.32 3.77 1h4bA12 LYS 16 HB2 -0.07 0.14 0.19 -0.04 1.87 2.09 1h4bA12 LYS 16 HB3 -0.08 -0.02 0.00 -0.04 1.79 1.65 1h4bA12 LYS 16 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.42 1h4bA12 LYS 16 HG3 -0.08 -0.06 -0.02 -0.04 1.46 1.26 1h4bA12 LYS 16 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 1h4bA12 LYS 16 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1h4bA12 LYS 16 HE2 -0.11 -0.00 -0.01 -0.04 2.99 2.82 1h4bA12 LYS 16 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 1h4bA12 ARG 17 H -0.22 0.29 -0.54 -0.55 8.46 7.44 1h4bA12 ARG 17 HA -0.28 0.05 0.39 -0.75 4.34 3.75 1h4bA12 ARG 17 HB2 -0.65 0.14 0.18 -0.04 1.90 1.53 1h4bA12 ARG 17 HB3 -0.97 -0.06 -0.02 -0.04 1.80 0.71 1h4bA12 ARG 17 HG2 -0.21 -0.06 0.02 -0.04 1.67 1.38 1h4bA12 ARG 17 HG3 -0.20 0.35 0.11 -0.04 1.67 1.89 1h4bA12 ARG 17 HD2 -0.40 -0.00 0.02 -0.04 3.22 2.79 1h4bA12 ARG 17 HD3 -0.13 -0.06 0.01 -0.04 3.22 3.00 1h4bA12 PHE 18 H -0.33 0.33 -0.25 -0.55 8.34 7.53 1h4bA12 PHE 18 HA -0.28 0.05 0.36 -0.75 4.62 3.99 1h4bA12 PHE 18 HB2 -0.64 0.09 0.13 -0.04 3.15 2.69 1h4bA12 PHE 18 HB3 -0.33 -0.19 -0.09 -0.04 3.06 2.42 1h4bA12 PHE 18 HD2 -0.30 0.07 -0.02 -0.04 7.28 7.00 1h4bA12 PHE 18 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 1h4bA12 PHE 18 HZ 0.16 -0.01 -0.11 -0.04 7.32 7.32 1h4bA12 ASP 19 H -0.42 0.55 -0.17 -0.55 8.40 7.81 1h4bA12 ASP 19 HA -0.17 -0.17 0.35 -0.75 4.63 3.89 1h4bA12 ASP 19 HB2 -0.45 0.09 0.02 -0.04 2.71 2.33 1h4bA12 ASP 19 HB3 -0.16 0.20 0.13 -0.04 2.70 2.83 1h4bA12 ALA 20 H -0.06 -0.02 0.34 -0.55 8.40 8.11 1h4bA12 ALA 20 HA -0.07 0.25 0.41 -0.75 4.34 4.18 1h4bA12 ALA 20 HB3 -0.02 -0.03 0.16 -0.04 1.41 1.48 1h4bA12 ASN 21 H -0.05 -0.05 0.05 -0.55 8.53 7.94 1h4bA12 ASN 21 HA -0.03 0.25 0.68 -0.75 4.76 4.89 1h4bA12 ASN 21 HB2 -0.03 0.07 0.05 -0.04 2.88 2.92 1h4bA12 ASN 21 HB3 -0.03 -0.00 0.06 -0.04 2.79 2.78 1h4bA12 ASN 21 HD21 -0.05 0.08 -0.04 -0.04 7.03 6.98 1h4bA12 ASN 21 HD22 -0.07 -0.04 -0.01 -0.04 7.74 7.58 1h4bA12 GLY 22 H -0.06 -0.12 -0.29 -0.55 8.43 7.42 1h4bA12 GLY 22 HA2 -0.03 0.26 0.55 -0.51 4.01 4.27 1h4bA12 GLY 22 HA3 -0.03 0.00 0.24 -0.51 4.01 3.71 1h4bA12 ASP 23 H -0.03 0.01 0.02 -0.55 8.40 7.85 1h4bA12 ASP 23 HA -0.02 0.29 0.68 -0.75 4.63 4.83 1h4bA12 ASP 23 HB2 -0.06 0.05 0.13 -0.04 2.71 2.79 1h4bA12 ASP 23 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.65 1h4bA12 GLY 24 H 0.05 0.05 -0.32 -0.55 8.43 7.66 1h4bA12 GLY 24 HA2 0.08 0.22 0.69 -0.51 4.01 4.48 1h4bA12 GLY 24 HA3 0.20 0.01 0.27 -0.51 4.01 3.99 1h4bA12 LYS 25 H 0.02 0.04 -0.31 -0.55 8.42 7.63 1h4bA12 LYS 25 HA 0.24 0.31 0.78 -0.75 4.32 4.88 1h4bA12 LYS 25 HB2 0.08 -0.05 -0.18 -0.04 1.87 1.68 1h4bA12 LYS 25 HB3 -0.01 0.07 -0.29 -0.04 1.79 1.51 1h4bA12 LYS 25 HG2 -0.20 -0.01 -0.10 -0.04 1.46 1.11 1h4bA12 LYS 25 HG3 -0.31 -0.07 -0.27 -0.04 1.46 0.77 1h4bA12 LYS 25 HD2 -1.56 -0.00 -0.20 -0.04 1.69 -0.10 1h4bA12 LYS 25 HD3 -0.47 0.06 -0.12 -0.04 1.68 1.12 1h4bA12 LYS 25 HE2 -0.54 -0.06 -0.08 -0.04 2.99 2.26 1h4bA12 LYS 25 HE3 -1.98 -0.01 -0.13 -0.04 2.99 0.83 1h4bA12 ILE 26 H 0.22 0.34 0.21 -0.55 8.25 8.47 1h4bA12 ILE 26 HA 0.03 0.10 0.95 -0.75 4.18 4.51 1h4bA12 ILE 26 HB 0.02 -0.06 0.10 -0.04 1.89 1.91 1h4bA12 ILE 26 HG12 -0.35 -0.03 -0.31 -0.04 1.49 0.77 1h4bA12 ILE 26 HG13 -0.12 0.19 -0.08 -0.04 1.21 1.16 1h4bA12 ILE 26 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 1h4bA12 ILE 26 HD13 -0.67 0.02 -0.09 -0.04 0.88 0.09 1h4bA12 SER 27 H 0.14 0.11 0.23 -0.55 8.46 8.39 1h4bA12 SER 27 HA 0.19 0.46 0.99 -0.75 4.49 5.36 1h4bA12 SER 27 HB2 0.25 0.09 0.17 -0.04 3.95 4.42 1h4bA12 SER 27 HB3 0.59 0.08 0.02 -0.04 3.93 4.58 1h4bA12 ALA 28 H -0.01 0.32 0.20 -0.55 8.40 8.36 1h4bA12 ALA 28 HA 0.01 0.10 0.34 -0.75 4.34 4.03 1h4bA12 ALA 28 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1h4bA12 ALA 29 H 0.05 0.11 -0.16 -0.55 8.40 7.86 1h4bA12 ALA 29 HA 0.04 0.09 0.37 -0.75 4.34 4.09 1h4bA12 ALA 29 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1h4bA12 GLU 30 H 0.07 0.01 -0.38 -0.55 8.60 7.76 1h4bA12 GLU 30 HA 0.03 0.17 0.65 -0.75 4.29 4.39 1h4bA12 GLU 30 HB2 0.05 -0.19 0.31 -0.04 2.09 2.22 1h4bA12 GLU 30 HB3 0.00 0.25 0.20 -0.04 1.99 2.41 1h4bA12 GLU 30 HG2 0.01 0.13 0.12 -0.04 2.34 2.56 1h4bA12 GLU 30 HG3 0.06 -0.07 0.11 -0.04 2.34 2.40 1h4bA12 LEU 31 H 0.06 0.67 0.11 -0.55 8.37 8.67 1h4bA12 LEU 31 HA 0.30 0.09 0.41 -0.75 4.35 4.41 1h4bA12 LEU 31 HB2 -0.02 -0.05 -0.02 -0.04 1.64 1.51 1h4bA12 LEU 31 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 1h4bA12 LEU 31 HG 0.05 -0.01 -0.25 -0.04 1.64 1.39 1h4bA12 LEU 31 HD13 -0.20 -0.00 0.01 -0.04 0.93 0.70 1h4bA12 LEU 31 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.65 1h4bA12 GLY 32 H 0.07 0.80 -0.08 -0.55 8.43 8.67 1h4bA12 GLY 32 HA2 0.06 0.04 0.27 -0.51 4.01 3.87 1h4bA12 GLY 32 HA3 0.08 -0.03 0.40 -0.51 4.01 3.95 1h4bA12 GLU 33 H 0.07 0.38 -0.31 -0.55 8.60 8.19 1h4bA12 GLU 33 HA 0.05 -0.02 0.40 -0.75 4.29 3.96 1h4bA12 GLU 33 HB2 0.04 0.14 0.34 -0.04 2.09 2.57 1h4bA12 GLU 33 HB3 0.03 -0.00 0.04 -0.04 1.99 2.02 1h4bA12 GLU 33 HG2 0.03 -0.06 0.09 -0.04 2.34 2.36 1h4bA12 GLU 33 HG3 0.03 0.06 0.19 -0.04 2.34 2.58 1h4bA12 ALA 34 H 0.11 0.47 -0.22 -0.55 8.40 8.22 1h4bA12 ALA 34 HA 0.18 0.09 0.49 -0.75 4.34 4.35 1h4bA12 ALA 34 HB3 -0.22 0.03 0.04 -0.04 1.41 1.22 1h4bA12 LEU 35 H 0.24 0.70 -0.07 -0.55 8.37 8.69 1h4bA12 LEU 35 HA 0.28 0.02 0.38 -0.75 4.35 4.28 1h4bA12 LEU 35 HB2 0.15 0.11 0.21 -0.04 1.64 2.07 1h4bA12 LEU 35 HB3 0.13 -0.11 -0.05 -0.04 1.64 1.56 1h4bA12 LEU 35 HG 0.33 0.05 0.02 -0.04 1.64 2.01 1h4bA12 LEU 35 HD13 0.07 -0.05 -0.09 -0.04 0.93 0.83 1h4bA12 LEU 35 HD23 0.24 -0.01 -0.00 -0.04 0.89 1.08 1h4bA12 LYS 36 H 0.10 0.64 -0.40 -0.55 8.42 8.20 1h4bA12 LYS 36 HA 0.04 -0.12 0.28 -0.75 4.32 3.77 1h4bA12 LYS 36 HB2 0.05 0.31 0.14 -0.04 1.87 2.32 1h4bA12 LYS 36 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 1h4bA12 LYS 36 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 1h4bA12 LYS 36 HG3 0.04 -0.03 -0.02 -0.04 1.46 1.40 1h4bA12 LYS 36 HD2 0.03 0.08 0.03 -0.04 1.69 1.79 1h4bA12 LYS 36 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1h4bA12 LYS 36 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1h4bA12 LYS 36 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83 1h4bA12 THR 37 H 0.04 0.47 -0.85 -0.55 8.28 7.39 1h4bA12 THR 37 HA -0.11 -0.01 0.30 -0.75 4.39 3.81 1h4bA12 THR 37 HB -0.36 0.09 0.11 -0.04 4.32 4.12 1h4bA12 THR 37 HG23 -0.14 -0.02 -0.11 -0.04 1.22 0.91 1h4bA12 LEU 38 H 0.02 0.78 -0.45 -0.55 8.37 8.17 1h4bA12 LEU 38 HA -0.00 0.05 0.37 -0.75 4.35 4.02 1h4bA12 LEU 38 HB2 0.04 -0.08 -0.04 -0.04 1.64 1.52 1h4bA12 LEU 38 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.56 1h4bA12 LEU 38 HG 0.09 0.24 0.11 -0.04 1.64 2.04 1h4bA12 LEU 38 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.90 1h4bA12 LEU 38 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1h4bA12 GLY 39 H 0.00 0.62 -0.21 -0.55 8.43 8.30 1h4bA12 GLY 39 HA2 -0.01 0.10 0.43 -0.51 4.01 4.02 1h4bA12 GLY 39 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.81 1h4bA12 SER 40 H 0.02 -0.01 -0.79 -0.55 8.46 7.13 1h4bA12 SER 40 HA 0.01 0.10 0.56 -0.75 4.49 4.41 1h4bA12 SER 40 HB2 0.01 0.11 -0.17 -0.04 3.95 3.87 1h4bA12 SER 40 HB3 0.02 -0.08 0.17 -0.04 3.93 4.00 1h4bA12 ILE 41 H 0.02 0.26 0.03 -0.55 8.25 8.02 1h4bA12 ILE 41 HA 0.03 0.15 0.66 -0.75 4.18 4.27 1h4bA12 ILE 41 HB 0.04 0.07 -0.29 -0.04 1.89 1.67 1h4bA12 ILE 41 HG12 0.05 -0.00 0.10 -0.04 1.49 1.60 1h4bA12 ILE 41 HG13 0.04 0.04 0.14 -0.04 1.21 1.39 1h4bA12 ILE 41 HG23 0.05 0.02 -0.26 -0.04 0.93 0.69 1h4bA12 ILE 41 HD13 0.07 0.01 -0.07 -0.04 0.88 0.85 1h4bA12 THR 42 H 0.03 0.12 0.16 -0.55 8.28 8.05 1h4bA12 THR 42 HA 0.02 0.34 0.95 -0.75 4.39 4.94 1h4bA12 THR 42 HB 0.02 0.12 0.11 -0.04 4.32 4.52 1h4bA12 THR 42 HG23 0.02 0.04 -0.09 -0.04 1.22 1.16 1h4bA12 PRO 43 HA 0.03 0.12 0.45 -0.51 4.44 4.53 1h4bA12 PRO 43 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 1h4bA12 PRO 43 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 1h4bA12 PRO 43 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 1h4bA12 PRO 43 HG3 0.01 0.13 0.09 -0.04 2.03 2.23 1h4bA12 PRO 43 HD2 0.02 0.12 0.26 -0.04 3.68 4.03 1h4bA12 PRO 43 HD3 0.02 0.26 0.20 -0.04 3.65 4.10 1h4bA12 ASP 44 H 0.02 0.21 -0.10 -0.55 8.40 7.98 1h4bA12 ASP 44 HA 0.02 0.10 0.42 -0.75 4.63 4.42 1h4bA12 ASP 44 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1h4bA12 ASP 44 HB3 0.01 0.06 -0.08 -0.04 2.70 2.66 1h4bA12 GLU 45 H 0.04 0.15 -0.55 -0.55 8.60 7.70 1h4bA12 GLU 45 HA 0.10 0.15 0.56 -0.75 4.29 4.35 1h4bA12 GLU 45 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 1h4bA12 GLU 45 HB3 0.07 0.07 0.03 -0.04 1.99 2.11 1h4bA12 GLU 45 HG2 0.05 0.06 -0.04 -0.04 2.34 2.38 1h4bA12 GLU 45 HG3 0.04 -0.11 0.00 -0.04 2.34 2.23 1h4bA12 VAL 46 H 0.04 0.29 -0.10 -0.55 8.24 7.93 1h4bA12 VAL 46 HA 0.02 0.09 0.39 -0.75 4.13 3.88 1h4bA12 VAL 46 HB 0.04 0.07 0.16 -0.04 2.12 2.35 1h4bA12 VAL 46 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 1h4bA12 VAL 46 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1h4bA12 LYS 47 H 0.03 0.46 -0.27 -0.55 8.42 8.09 1h4bA12 LYS 47 HA -0.00 -0.01 0.45 -0.75 4.32 4.00 1h4bA12 LYS 47 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 1h4bA12 LYS 47 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1h4bA12 LYS 47 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.35 1h4bA12 LYS 47 HG3 0.02 0.18 0.07 -0.04 1.46 1.68 1h4bA12 LYS 47 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1h4bA12 LYS 47 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1h4bA12 LYS 47 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.87 1h4bA12 LYS 47 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1h4bA12 HIS 48 H 0.11 0.32 -0.36 -0.55 8.41 7.93 1h4bA12 HIS 48 HA -0.01 0.04 0.41 -0.75 4.63 4.32 1h4bA12 HIS 48 HB2 -0.00 0.06 0.15 -0.04 3.26 3.43 1h4bA12 HIS 48 HB3 0.00 0.06 0.18 -0.04 3.20 3.40 1h4bA12 HIS 48 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 1h4bA12 HIS 48 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1h4bA12 MET 49 H -0.01 0.60 -0.21 -0.55 8.47 8.30 1h4bA12 MET 49 HA -0.22 0.06 0.35 -0.75 4.52 3.95 1h4bA12 MET 49 HB2 -0.05 0.07 0.16 -0.04 2.15 2.29 1h4bA12 MET 49 HB3 -0.13 -0.04 -0.05 -0.04 2.03 1.77 1h4bA12 MET 49 HG2 -0.06 -0.01 0.01 -0.04 2.63 2.53 1h4bA12 MET 49 HG3 0.00 0.12 0.01 -0.04 2.56 2.64 1h4bA12 MET 49 HE3 0.06 -0.00 -0.08 -0.04 2.10 2.04 1h4bA12 MET 50 H -0.07 0.49 -0.30 -0.55 8.47 8.04 1h4bA12 MET 50 HA -0.12 -0.03 0.34 -0.75 4.52 3.96 1h4bA12 MET 50 HB2 -0.05 0.16 0.18 -0.04 2.15 2.40 1h4bA12 MET 50 HB3 -0.07 -0.03 -0.09 -0.04 2.03 1.79 1h4bA12 MET 50 HG2 -0.07 -0.05 -0.07 -0.04 2.63 2.40 1h4bA12 MET 50 HG3 -0.06 0.11 -0.02 -0.04 2.56 2.56 1h4bA12 MET 50 HE3 -0.06 0.01 0.02 -0.04 2.10 2.03 1h4bA12 ALA 51 H -0.05 0.53 -0.21 -0.55 8.40 8.13 1h4bA12 ALA 51 HA -0.04 -0.05 0.35 -0.75 4.34 3.85 1h4bA12 ALA 51 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1h4bA12 GLU 52 H -0.14 0.25 -0.76 -0.55 8.60 7.41 1h4bA12 GLU 52 HA -0.05 0.12 0.66 -0.75 4.29 4.26 1h4bA12 GLU 52 HB2 -0.20 0.07 0.15 -0.04 2.09 2.07 1h4bA12 GLU 52 HB3 -0.06 -0.06 -0.03 -0.04 1.99 1.80 1h4bA12 GLU 52 HG2 -0.07 0.01 -0.02 -0.04 2.34 2.21 1h4bA12 GLU 52 HG3 -0.39 0.05 -0.08 -0.04 2.34 1.88 1h4bA12 ILE 53 H -0.12 0.58 0.11 -0.55 8.25 8.27 1h4bA12 ILE 53 HA -0.03 0.07 0.49 -0.75 4.18 3.96 1h4bA12 ILE 53 HB -0.20 -0.04 0.05 -0.04 1.89 1.66 1h4bA12 ILE 53 HG12 -0.72 -0.02 -0.06 -0.04 1.49 0.66 1h4bA12 ILE 53 HG13 -0.25 0.25 0.01 -0.04 1.21 1.17 1h4bA12 ILE 53 HG23 -0.29 -0.05 -0.12 -0.04 0.93 0.43 1h4bA12 ILE 53 HD13 -0.70 -0.04 -0.15 -0.04 0.88 -0.05 1h4bA12 ASP 54 H -0.06 0.98 -0.08 -0.55 8.40 8.69 1h4bA12 ASP 54 HA -0.01 -0.14 0.39 -0.75 4.63 4.12 1h4bA12 ASP 54 HB2 -0.05 0.21 -0.05 -0.04 2.71 2.78 1h4bA12 ASP 54 HB3 -0.03 0.14 0.07 -0.04 2.70 2.84 1h4bA12 THR 55 H 0.00 0.06 0.33 -0.55 8.28 8.13 1h4bA12 THR 55 HA -0.01 0.23 0.44 -0.75 4.39 4.30 1h4bA12 THR 55 HB -0.00 0.04 0.04 -0.04 4.32 4.35 1h4bA12 THR 55 HG23 -0.01 0.07 0.10 -0.04 1.22 1.35 1h4bA12 ASP 56 H 0.01 -0.06 0.08 -0.55 8.40 7.89 1h4bA12 ASP 56 HA 0.00 0.23 0.64 -0.75 4.63 4.76 1h4bA12 ASP 56 HB2 0.02 0.08 0.06 -0.04 2.71 2.83 1h4bA12 ASP 56 HB3 0.02 -0.01 0.10 -0.04 2.70 2.76 1h4bA12 GLY 57 H 0.00 -0.12 -0.16 -0.55 8.43 7.60 1h4bA12 GLY 57 HA2 -0.01 0.30 0.67 -0.51 4.01 4.45 1h4bA12 GLY 57 HA3 -0.03 0.04 0.21 -0.51 4.01 3.73 1h4bA12 ASP 58 H 0.01 -0.01 0.04 -0.55 8.40 7.89 1h4bA12 ASP 58 HA 0.01 0.24 0.54 -0.75 4.63 4.67 1h4bA12 ASP 58 HB2 0.15 0.06 0.11 -0.04 2.71 2.99 1h4bA12 ASP 58 HB3 0.08 0.02 0.04 -0.04 2.70 2.80 1h4bA12 GLY 59 H -0.11 0.00 -0.40 -0.55 8.43 7.37 1h4bA12 GLY 59 HA2 -0.63 0.21 0.70 -0.51 4.01 3.79 1h4bA12 GLY 59 HA3 -0.29 0.04 0.23 -0.51 4.01 3.47 1h4bA12 PHE 60 H -0.05 0.01 -0.23 -0.55 8.34 7.52 1h4bA12 PHE 60 HA 0.02 0.47 0.98 -0.75 4.62 5.34 1h4bA12 PHE 60 HB2 0.04 -0.04 -0.17 -0.04 3.15 2.94 1h4bA12 PHE 60 HB3 0.04 -0.13 -0.18 -0.04 3.06 2.75 1h4bA12 PHE 60 HD2 0.02 -0.05 -0.42 -0.04 7.28 6.78 1h4bA12 PHE 60 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.28 1h4bA12 PHE 60 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1h4bA12 ILE 61 H 0.21 0.42 0.30 -0.55 8.25 8.63 1h4bA12 ILE 61 HA 0.12 0.11 0.91 -0.75 4.18 4.56 1h4bA12 ILE 61 HB 0.19 -0.02 0.10 -0.04 1.89 2.11 1h4bA12 ILE 61 HG12 0.02 0.01 -0.09 -0.04 1.49 1.38 1h4bA12 ILE 61 HG13 -0.07 0.06 -0.11 -0.04 1.21 1.05 1h4bA12 ILE 61 HG23 0.13 0.06 -0.13 -0.04 0.93 0.95 1h4bA12 ILE 61 HD13 -0.02 0.07 -0.45 -0.04 0.88 0.44 1h4bA12 SER 62 H 0.11 0.08 0.22 -0.55 8.46 8.33 1h4bA12 SER 62 HA 0.27 0.55 0.90 -0.75 4.49 5.47 1h4bA12 SER 62 HB2 -0.01 -0.15 0.15 -0.04 3.95 3.91 1h4bA12 SER 62 HB3 0.08 0.19 0.14 -0.04 3.93 4.29 1h4bA12 PHE 63 H -0.26 0.32 0.21 -0.55 8.34 8.06 1h4bA12 PHE 63 HA -2.02 0.11 0.35 -0.75 4.62 2.31 1h4bA12 PHE 63 HB2 -0.71 0.08 0.12 -0.04 3.15 2.60 1h4bA12 PHE 63 HB3 -0.33 -0.03 0.12 -0.04 3.06 2.78 1h4bA12 PHE 63 HD2 -0.41 -0.00 -0.04 -0.04 7.28 6.79 1h4bA12 PHE 63 HE2 0.02 0.07 -0.44 -0.04 7.38 6.99 1h4bA12 PHE 63 HZ 0.02 0.03 -0.05 -0.04 7.32 7.29 1h4bA12 GLN 64 H -0.14 0.10 -0.17 -0.55 8.47 7.72 1h4bA12 GLN 64 HA -0.31 0.11 0.40 -0.75 4.36 3.80 1h4bA12 GLN 64 HB2 -0.06 0.05 0.11 -0.04 2.15 2.20 1h4bA12 GLN 64 HB3 -0.06 -0.07 0.09 -0.04 2.02 1.93 1h4bA12 GLN 64 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.35 1h4bA12 GLN 64 HG3 -0.08 0.00 -0.13 -0.04 2.39 2.14 1h4bA12 GLN 64 HE21 -0.12 -0.05 0.05 -0.04 6.97 6.80 1h4bA12 GLN 64 HE22 -0.09 0.04 -0.00 -0.04 7.69 7.60 1h4bA12 GLU 65 H -0.08 -0.01 -0.19 -0.55 8.60 7.78 1h4bA12 GLU 65 HA -0.03 0.10 0.45 -0.75 4.29 4.05 1h4bA12 GLU 65 HB2 0.04 -0.21 0.30 -0.04 2.09 2.17 1h4bA12 GLU 65 HB3 0.02 0.20 0.09 -0.04 1.99 2.25 1h4bA12 GLU 65 HG2 -0.00 0.13 0.21 -0.04 2.34 2.64 1h4bA12 GLU 65 HG3 0.00 -0.01 0.15 -0.04 2.34 2.44 1h4bA12 PHE 66 H 0.02 0.71 -0.16 -0.55 8.34 8.36 1h4bA12 PHE 66 HA -0.04 0.03 0.39 -0.75 4.62 4.25 1h4bA12 PHE 66 HB2 0.29 -0.03 -0.03 -0.04 3.15 3.34 1h4bA12 PHE 66 HB3 -0.11 0.08 0.06 -0.04 3.06 3.05 1h4bA12 PHE 66 HD2 -0.05 -0.00 -0.21 -0.04 7.28 6.98 1h4bA12 PHE 66 HE2 -0.19 0.00 -0.06 -0.04 7.38 7.10 1h4bA12 PHE 66 HZ 0.19 0.02 -0.08 -0.04 7.32 7.40 1h4bA12 THR 67 H -0.24 0.59 -0.25 -0.55 8.28 7.82 1h4bA12 THR 67 HA -0.08 -0.01 0.43 -0.75 4.39 3.98 1h4bA12 THR 67 HB -0.37 0.07 0.23 -0.04 4.32 4.21 1h4bA12 THR 67 HG23 -0.17 -0.02 -0.11 -0.04 1.22 0.87 1h4bA12 ASP 68 H -0.12 0.72 0.02 -0.55 8.40 8.47 1h4bA12 ASP 68 HA -0.08 0.02 0.41 -0.75 4.63 4.21 1h4bA12 ASP 68 HB2 -0.04 0.08 0.16 -0.04 2.71 2.87 1h4bA12 ASP 68 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.66 1h4bA12 PHE 69 H 0.03 0.52 -0.27 -0.55 8.34 8.06 1h4bA12 PHE 69 HA -0.15 0.08 0.50 -0.75 4.62 4.29 1h4bA12 PHE 69 HB2 -0.17 0.04 0.09 -0.04 3.15 3.07 1h4bA12 PHE 69 HB3 -0.27 0.13 0.20 -0.04 3.06 3.07 1h4bA12 PHE 69 HD2 -0.51 0.13 -0.07 -0.04 7.28 6.80 1h4bA12 PHE 69 HE2 -0.36 -0.01 -0.10 -0.04 7.38 6.87 1h4bA12 PHE 69 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 1h4bA12 GLY 70 H -0.07 0.69 -0.13 -0.55 8.43 8.37 1h4bA12 GLY 70 HA2 -0.14 0.05 0.30 -0.51 4.01 3.71 1h4bA12 GLY 70 HA3 -0.46 -0.03 0.29 -0.51 4.01 3.29 1h4bA12 ARG 71 H -0.18 0.39 -0.66 -0.55 8.46 7.47 1h4bA12 ARG 71 HA -0.12 -0.03 0.43 -0.75 4.34 3.86 1h4bA12 ARG 71 HB2 -0.12 0.26 0.09 -0.04 1.90 2.09 1h4bA12 ARG 71 HB3 -0.09 -0.05 0.07 -0.04 1.80 1.68 1h4bA12 ARG 71 HG2 -0.09 -0.10 -0.01 -0.04 1.67 1.43 1h4bA12 ARG 71 HG3 -0.10 0.35 0.07 -0.04 1.67 1.94 1h4bA12 ARG 71 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.09 1h4bA12 ARG 71 HD3 -0.07 -0.07 -0.06 -0.04 3.22 2.98 1h4bA12 ALA 72 H -0.33 0.49 -0.41 -0.55 8.40 7.60 1h4bA12 ALA 72 HA -0.16 0.07 0.57 -0.75 4.34 4.06 1h4bA12 ALA 72 HB3 -0.27 0.00 0.11 -0.04 1.41 1.21 1h4bA12 ASN 73 H -0.44 0.33 -0.37 -0.55 8.53 7.50 1h4bA12 ASN 73 HA -0.16 0.15 0.70 -0.75 4.76 4.70 1h4bA12 ASN 73 HB2 -0.37 -0.04 0.15 -0.04 2.88 2.57 1h4bA12 ASN 73 HB3 -0.15 -0.04 0.13 -0.04 2.79 2.68 1h4bA12 ASN 73 HD21 -1.34 -0.01 -0.12 -0.04 7.03 5.53 1h4bA12 ASN 73 HD22 -0.46 0.03 -0.13 -0.04 7.74 7.14 1h4bA12 ARG 74 H -0.13 0.30 -0.07 -0.55 8.46 8.00 1h4bA12 ARG 74 HA -0.06 0.09 0.46 -0.75 4.34 4.07 1h4bA12 ARG 74 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.87 1h4bA12 ARG 74 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.75 1h4bA12 ARG 74 HG2 -0.07 0.01 0.01 -0.04 1.67 1.58 1h4bA12 ARG 74 HG3 -0.10 0.12 0.14 -0.04 1.67 1.79 1h4bA12 ARG 74 HD2 -0.07 0.04 0.04 -0.04 3.22 3.19 1h4bA12 ARG 74 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 1h4bA12 GLY 75 H -0.05 0.13 -0.31 -0.55 8.43 7.66 1h4bA12 GLY 75 HA2 -0.01 0.07 0.23 -0.51 4.01 3.80 1h4bA12 GLY 75 HA3 0.01 0.07 0.35 -0.51 4.01 3.92 1h4bA12 LEU 76 H -0.04 0.40 -0.47 -0.55 8.37 7.72 1h4bA12 LEU 76 HA 0.05 0.06 0.47 -0.75 4.35 4.18 1h4bA12 LEU 76 HB2 -0.05 0.27 0.21 -0.04 1.64 2.03 1h4bA12 LEU 76 HB3 0.10 -0.05 0.00 -0.04 1.64 1.66 1h4bA12 LEU 76 HG -0.04 -0.07 0.04 -0.04 1.64 1.53 1h4bA12 LEU 76 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 1h4bA12 LEU 76 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 1h4bA12 LEU 77 H 0.05 0.41 -0.02 -0.55 8.37 8.26 1h4bA12 LEU 77 HA 0.26 -0.00 0.44 -0.75 4.35 4.29 1h4bA12 LEU 77 HB2 0.11 0.15 0.19 -0.04 1.64 2.04 1h4bA12 LEU 77 HB3 0.22 -0.01 -0.01 -0.04 1.64 1.79 1h4bA12 LEU 77 HG 0.44 -0.02 0.02 -0.04 1.64 2.04 1h4bA12 LEU 77 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1h4bA12 LEU 77 HD23 0.21 -0.00 0.02 -0.04 0.89 1.07 1h4bA12 LYS 78 H 0.08 0.48 -0.20 -0.55 8.42 8.22 1h4bA12 LYS 78 HA 0.09 0.03 0.36 -0.75 4.32 4.05 1h4bA12 LYS 78 HB2 0.05 0.09 0.05 -0.04 1.87 2.01 1h4bA12 LYS 78 HB3 0.05 -0.01 0.05 -0.04 1.79 1.85 1h4bA12 LYS 78 HG2 0.07 -0.04 -0.01 -0.04 1.46 1.43 1h4bA12 LYS 78 HG3 0.05 0.19 0.02 -0.04 1.46 1.67 1h4bA12 LYS 78 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1h4bA12 LYS 78 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 1h4bA12 LYS 78 HE2 0.02 -0.06 -0.11 -0.04 2.99 2.80 1h4bA12 LYS 78 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1h4bA12 ASP 79 H 0.09 0.20 -0.72 -0.55 8.40 7.43 1h4bA12 ASP 79 HA 0.07 0.14 0.72 -0.75 4.63 4.80 1h4bA12 ASP 79 HB2 0.07 0.09 0.24 -0.04 2.71 3.08 1h4bA12 ASP 79 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 1h4bA12 VAL 80 H 0.16 0.75 0.22 -0.55 8.24 8.81 1h4bA12 VAL 80 HA 0.18 0.07 0.44 -0.75 4.13 4.06 1h4bA12 VAL 80 HB 0.24 0.01 0.12 -0.04 2.12 2.45 1h4bA12 VAL 80 HG13 0.38 -0.00 -0.02 -0.04 0.97 1.28 1h4bA12 VAL 80 HG23 0.45 -0.01 -0.04 -0.04 0.95 1.30 1h4bA12 ALA 81 H 0.22 0.42 -0.02 -0.55 8.40 8.48 1h4bA12 ALA 81 HA 0.23 -0.03 0.34 -0.75 4.34 4.13 1h4bA12 ALA 81 HB3 0.16 -0.04 0.06 -0.04 1.41 1.55 1h4bA12 LYS 82 H 0.13 0.15 -0.75 -0.55 8.42 7.40 1h4bA12 LYS 82 HA 0.08 0.02 0.34 -0.75 4.32 4.01 1h4bA12 LYS 82 HB2 0.06 0.20 0.10 -0.04 1.87 2.19 1h4bA12 LYS 82 HB3 0.04 -0.07 0.00 -0.04 1.79 1.72 1h4bA12 LYS 82 HG2 0.06 -0.08 0.02 -0.04 1.46 1.42 1h4bA12 LYS 82 HG3 0.07 0.32 0.12 -0.04 1.46 1.93 1h4bA12 LYS 82 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 1h4bA12 LYS 82 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 1h4bA12 LYS 82 HE2 0.04 -0.08 0.02 -0.04 2.99 2.92 1h4bA12 LYS 82 HE3 0.05 0.08 0.07 -0.04 2.99 3.15 1h4bA12 ILE 83 H 0.11 0.34 -0.45 -0.55 8.25 7.70 1h4bA12 ILE 83 HA -0.07 -0.04 0.37 -0.75 4.18 3.69 1h4bA12 ILE 83 HB -0.14 0.07 0.10 -0.04 1.89 1.88 1h4bA12 ILE 83 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 1h4bA12 ILE 83 HG13 0.09 0.11 0.28 -0.04 1.21 1.64 1h4bA12 ILE 83 HG23 -0.34 -0.04 -0.09 -0.04 0.93 0.42 1h4bA12 ILE 83 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1h4bA12 PHE 84 H 0.27 0.26 -0.34 -0.55 8.34 7.98 1h4bA12 PHE 84 HA -0.05 0.11 0.43 -0.75 4.62 4.35 1h4bA12 PHE 84 HB2 -0.07 0.07 0.07 -0.04 3.15 3.18 1h4bA12 PHE 84 HB3 -0.09 -0.04 0.04 -0.04 3.06 2.94 1h4bA12 PHE 84 HD2 -0.10 0.08 -0.02 -0.04 7.28 7.19 1h4bA12 PHE 84 HE2 -0.16 -0.04 -0.06 -0.04 7.38 7.08 1h4bA12 PHE 84 HZ -0.24 0.12 -0.04 -0.04 7.32 7.11