============================================================================= 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. TYR 3 0.840 -4.856 4.103 22.360 -99.200 -91.000 HIS 8 0.900 3.734 0.642 18.695 -99.200 -91.000 TRP 31 1.040 29.807 -21.374 33.636 -99.200 -91.000 TRP6 31 1.020 31.979 -22.119 34.297 -99.200 -91.000 TRP 35 1.040 28.177 -31.169 34.154 -99.200 -91.000 TRP6 35 1.020 28.945 -31.013 36.358 -99.200 -91.000 TRP 37 1.040 32.108 -30.002 25.616 -99.200 -91.000 TRP6 37 1.020 32.343 -27.755 24.823 -99.200 -91.000 PHE 38 1.000 32.640 -33.638 33.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h00B1 ASN 1 HA -0.67 -0.10 0.19 -0.75 4.76 3.42 3h00B1 ASN 1 HB2 -0.18 0.07 0.10 -0.04 2.88 2.83 3h00B1 ASN 1 HB3 -0.34 -0.08 0.22 -0.04 2.79 2.54 3h00B1 ASN 1 HD21 -0.08 0.06 0.03 -0.04 7.03 7.00 3h00B1 ASN 1 HD22 -0.29 -0.04 0.05 -0.04 7.74 7.42 3h00B1 ASN 2 H -0.12 0.29 0.13 -0.55 8.53 8.29 3h00B1 ASN 2 HA -0.08 0.09 0.71 -0.75 4.76 4.73 3h00B1 ASN 2 HB2 -0.03 0.08 0.16 -0.04 2.88 3.04 3h00B1 ASN 2 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.76 3h00B1 ASN 2 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 3h00B1 ASN 2 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 3h00B1 TYR 3 H -0.29 0.18 -0.21 -0.55 8.29 7.42 3h00B1 TYR 3 HA -0.03 0.12 0.40 -0.75 4.56 4.29 3h00B1 TYR 3 HB2 -0.04 0.03 0.10 -0.04 3.06 3.11 3h00B1 TYR 3 HB3 -0.02 0.04 0.09 -0.04 2.98 3.04 3h00B1 TYR 3 HD2 -0.04 -0.00 -0.17 -0.04 7.15 6.90 3h00B1 TYR 3 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 3h00B1 THR 4 H -0.33 0.32 -0.52 -0.55 8.28 7.19 3h00B1 THR 4 HA -0.08 0.08 0.32 -0.75 4.39 3.95 3h00B1 THR 4 HB -0.18 0.22 0.14 -0.04 4.32 4.45 3h00B1 THR 4 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 3h00B1 SER 5 H -0.08 0.21 -0.09 -0.55 8.46 7.96 3h00B1 SER 5 HA 0.03 0.11 0.79 -0.75 4.49 4.67 3h00B1 SER 5 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 3h00B1 SER 5 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 3h00B1 LEU 6 H -0.01 0.42 -0.33 -0.55 8.37 7.90 3h00B1 LEU 6 HA 0.01 0.08 0.63 -0.75 4.35 4.31 3h00B1 LEU 6 HB2 0.04 0.08 0.17 -0.04 1.64 1.89 3h00B1 LEU 6 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 3h00B1 LEU 6 HG 0.01 0.10 0.01 -0.04 1.64 1.73 3h00B1 LEU 6 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 3h00B1 LEU 6 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 3h00B1 ILE 7 H -0.05 0.60 -0.04 -0.55 8.25 8.21 3h00B1 ILE 7 HA -0.02 0.02 0.45 -0.75 4.18 3.88 3h00B1 ILE 7 HB -0.23 0.11 0.21 -0.04 1.89 1.94 3h00B1 ILE 7 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.43 3h00B1 ILE 7 HG13 0.03 0.18 0.11 -0.04 1.21 1.49 3h00B1 ILE 7 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3h00B1 ILE 7 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 3h00B1 HIS 8 H -0.16 0.34 -0.23 -0.55 8.41 7.82 3h00B1 HIS 8 HA 0.01 0.06 0.60 -0.75 4.63 4.55 3h00B1 HIS 8 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 3h00B1 HIS 8 HB3 0.01 -0.02 0.09 -0.04 3.20 3.23 3h00B1 HIS 8 HD2 0.00 -0.05 -0.05 -0.04 6.97 6.83 3h00B1 HIS 8 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 3h00B1 SER 9 H 0.05 0.47 -0.24 -0.55 8.46 8.20 3h00B1 SER 9 HA 0.04 0.02 0.65 -0.75 4.49 4.45 3h00B1 SER 9 HB2 0.02 0.06 0.13 -0.04 3.95 4.11 3h00B1 SER 9 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 3h00B1 LEU 10 H 0.02 0.60 -0.07 -0.55 8.37 8.38 3h00B1 LEU 10 HA 0.02 0.04 0.75 -0.75 4.35 4.41 3h00B1 LEU 10 HB2 0.01 0.11 0.09 -0.04 1.64 1.82 3h00B1 LEU 10 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 3h00B1 LEU 10 HG 0.01 0.14 0.06 -0.04 1.64 1.81 3h00B1 LEU 10 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3h00B1 LEU 10 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3h00B1 ILE 11 H 0.05 0.43 -0.19 -0.55 8.25 8.00 3h00B1 ILE 11 HA 0.03 0.03 0.50 -0.75 4.18 3.99 3h00B1 ILE 11 HB 0.10 0.11 0.24 -0.04 1.89 2.30 3h00B1 ILE 11 HG12 0.05 -0.04 0.05 -0.04 1.49 1.51 3h00B1 ILE 11 HG13 0.06 0.10 0.07 -0.04 1.21 1.40 3h00B1 ILE 11 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 3h00B1 ILE 11 HD13 0.17 -0.02 -0.03 -0.04 0.88 0.96 3h00B1 GLU 12 H 0.05 0.49 -0.10 -0.55 8.60 8.49 3h00B1 GLU 12 HA 0.02 0.02 0.43 -0.75 4.29 4.01 3h00B1 GLU 12 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 3h00B1 GLU 12 HB3 0.03 0.12 0.22 -0.04 1.99 2.32 3h00B1 GLU 12 HG2 0.02 0.03 -0.13 -0.04 2.34 2.21 3h00B1 GLU 12 HG3 0.01 -0.07 -0.58 -0.04 2.34 1.66 3h00B1 GLU 13 H 0.02 0.49 -0.12 -0.55 8.60 8.45 3h00B1 GLU 13 HA 0.01 0.04 0.55 -0.75 4.29 4.14 3h00B1 GLU 13 HB2 0.01 0.06 0.16 -0.04 2.09 2.29 3h00B1 GLU 13 HB3 0.01 0.08 0.18 -0.04 1.99 2.23 3h00B1 GLU 13 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 3h00B1 GLU 13 HG3 0.01 -0.03 -0.15 -0.04 2.34 2.13 3h00B1 SER 14 H 0.02 0.61 -0.12 -0.55 8.46 8.42 3h00B1 SER 14 HA 0.01 0.00 0.47 -0.75 4.49 4.22 3h00B1 SER 14 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 3h00B1 SER 14 HB3 0.01 0.04 0.13 -0.04 3.93 4.08 3h00B1 GLN 15 H 0.01 0.52 -0.19 -0.55 8.47 8.26 3h00B1 GLN 15 HA 0.01 0.04 0.68 -0.75 4.36 4.34 3h00B1 GLN 15 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 3h00B1 GLN 15 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 3h00B1 GLN 15 HG2 0.01 -0.06 0.05 -0.04 2.40 2.36 3h00B1 GLN 15 HG3 0.02 0.26 0.08 -0.04 2.39 2.71 3h00B1 GLN 15 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3h00B1 GLN 15 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3h00B1 ASN 16 H 0.01 0.41 -0.26 -0.55 8.53 8.14 3h00B1 ASN 16 HA 0.01 0.04 0.60 -0.75 4.76 4.66 3h00B1 ASN 16 HB2 0.01 0.14 0.30 -0.04 2.88 3.28 3h00B1 ASN 16 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 3h00B1 ASN 16 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 3h00B1 ASN 16 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 3h00B1 GLN 17 H 0.01 0.64 0.15 -0.55 8.47 8.72 3h00B1 GLN 17 HA 0.01 0.05 0.52 -0.75 4.36 4.18 3h00B1 GLN 17 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 3h00B1 GLN 17 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 3h00B1 GLN 17 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 3h00B1 GLN 17 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.26 3h00B1 GLN 17 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 3h00B1 GLN 17 HE22 0.00 -0.05 0.07 -0.04 7.69 7.67 3h00B1 GLN 18 H 0.01 0.50 -0.24 -0.55 8.47 8.19 3h00B1 GLN 18 HA 0.00 0.01 0.40 -0.75 4.36 4.02 3h00B1 GLN 18 HB2 0.00 0.00 0.15 -0.04 2.15 2.27 3h00B1 GLN 18 HB3 0.01 0.16 0.20 -0.04 2.02 2.34 3h00B1 GLN 18 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 3h00B1 GLN 18 HG3 0.00 0.02 -0.35 -0.04 2.39 2.02 3h00B1 GLN 18 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 3h00B1 GLN 18 HE22 0.00 0.02 -0.09 -0.04 7.69 7.58 3h00B1 GLU 19 H 0.01 0.47 -0.20 -0.55 8.60 8.33 3h00B1 GLU 19 HA 0.00 -0.02 0.46 -0.75 4.29 3.99 3h00B1 GLU 19 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 3h00B1 GLU 19 HB3 0.01 0.17 0.20 -0.04 1.99 2.33 3h00B1 GLU 19 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 3h00B1 GLU 19 HG3 0.01 -0.01 -0.39 -0.04 2.34 1.91 3h00B1 LYS 20 H 0.01 0.40 -0.42 -0.55 8.42 7.85 3h00B1 LYS 20 HA 0.01 0.03 0.58 -0.75 4.32 4.18 3h00B1 LYS 20 HB2 0.01 0.17 0.25 -0.04 1.87 2.25 3h00B1 LYS 20 HB3 0.01 -0.05 0.01 -0.04 1.79 1.71 3h00B1 LYS 20 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 3h00B1 LYS 20 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 3h00B1 LYS 20 HD2 0.01 0.17 -0.01 -0.04 1.69 1.81 3h00B1 LYS 20 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3h00B1 LYS 20 HE2 0.01 -0.02 0.00 -0.04 2.99 2.93 3h00B1 LYS 20 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3h00B1 ASN 21 H 0.00 0.60 0.05 -0.55 8.53 8.65 3h00B1 ASN 21 HA 0.00 0.00 0.60 -0.75 4.76 4.61 3h00B1 ASN 21 HB2 0.00 0.15 0.18 -0.04 2.88 3.17 3h00B1 ASN 21 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 3h00B1 ASN 21 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 3h00B1 ASN 21 HD22 0.00 -0.05 0.04 -0.04 7.74 7.68 3h00B1 GLU 22 H 0.00 0.68 0.02 -0.55 8.60 8.75 3h00B1 GLU 22 HA 0.00 0.01 0.54 -0.75 4.29 4.09 3h00B1 GLU 22 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 3h00B1 GLU 22 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 3h00B1 GLU 22 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 3h00B1 GLU 22 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 3h00B1 GLN 23 H 0.01 0.48 -0.25 -0.55 8.47 8.16 3h00B1 GLN 23 HA 0.01 -0.01 0.45 -0.75 4.36 4.05 3h00B1 GLN 23 HB2 0.01 0.13 0.22 -0.04 2.15 2.47 3h00B1 GLN 23 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 3h00B1 GLN 23 HG2 0.01 0.14 0.12 -0.04 2.40 2.62 3h00B1 GLN 23 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 3h00B1 GLN 23 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3h00B1 GLN 23 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 3h00B1 GLU 24 H 0.01 0.62 0.02 -0.55 8.60 8.70 3h00B1 GLU 24 HA 0.02 -0.00 0.55 -0.75 4.29 4.11 3h00B1 GLU 24 HB2 0.01 0.07 0.21 -0.04 2.09 2.34 3h00B1 GLU 24 HB3 0.01 0.12 0.20 -0.04 1.99 2.28 3h00B1 GLU 24 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 3h00B1 GLU 24 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 3h00B1 LEU 25 H 0.01 0.55 -0.17 -0.55 8.37 8.21 3h00B1 LEU 25 HA 0.01 -0.05 0.46 -0.75 4.35 4.01 3h00B1 LEU 25 HB2 0.00 0.16 0.21 -0.04 1.64 1.98 3h00B1 LEU 25 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.57 3h00B1 LEU 25 HG 0.00 0.30 0.15 -0.04 1.64 2.05 3h00B1 LEU 25 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 3h00B1 LEU 25 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3h00B1 LEU 26 H 0.01 0.68 -0.00 -0.55 8.37 8.51 3h00B1 LEU 26 HA -0.00 -0.01 0.58 -0.75 4.35 4.16 3h00B1 LEU 26 HB2 0.00 0.09 0.17 -0.04 1.64 1.86 3h00B1 LEU 26 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 3h00B1 LEU 26 HG 0.00 0.07 0.04 -0.04 1.64 1.71 3h00B1 LEU 26 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 3h00B1 LEU 26 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 3h00B1 GLU 27 H 0.02 0.57 -0.17 -0.55 8.60 8.47 3h00B1 GLU 27 HA 0.02 0.01 0.73 -0.75 4.29 4.29 3h00B1 GLU 27 HB2 0.06 0.24 0.27 -0.04 2.09 2.62 3h00B1 GLU 27 HB3 0.13 -0.08 -0.01 -0.04 1.99 1.99 3h00B1 GLU 27 HG2 0.03 0.18 0.06 -0.04 2.34 2.56 3h00B1 GLU 27 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 3h00B1 LEU 28 H 0.06 0.49 0.14 -0.55 8.37 8.51 3h00B1 LEU 28 HA 0.10 -0.01 0.57 -0.75 4.35 4.25 3h00B1 LEU 28 HB2 0.01 0.19 0.21 -0.04 1.64 2.02 3h00B1 LEU 28 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 3h00B1 LEU 28 HG 0.01 0.10 0.06 -0.04 1.64 1.77 3h00B1 LEU 28 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3h00B1 LEU 28 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.90 3h00B1 ASP 29 H 0.01 0.53 -0.31 -0.55 8.40 8.08 3h00B1 ASP 29 HA -0.03 -0.02 0.21 -0.75 4.63 4.04 3h00B1 ASP 29 HB2 -0.01 0.13 0.14 -0.04 2.71 2.93 3h00B1 ASP 29 HB3 -0.03 0.17 0.03 -0.04 2.70 2.83 3h00B1 LYS 30 H -0.05 0.47 -0.07 -0.55 8.42 8.22 3h00B1 LYS 30 HA -0.20 0.02 0.67 -0.75 4.32 4.06 3h00B1 TRP 31 H 0.06 0.50 -0.07 -0.55 7.97 7.92 3h00B1 TRP 31 HA -0.06 0.01 0.55 -0.75 4.62 4.36 3h00B1 TRP 31 HB2 -0.07 0.16 0.20 -0.04 3.23 3.49 3h00B1 TRP 31 HB3 -0.04 -0.03 0.06 -0.04 3.23 3.17 3h00B1 TRP 31 HD1 -0.03 0.09 -0.04 -0.04 7.22 7.20 3h00B1 TRP 31 HE1 -0.01 -0.02 -0.01 -0.04 10.20 10.12 3h00B1 TRP 31 HE3 0.06 -0.03 0.04 -0.04 7.59 7.62 3h00B1 TRP 31 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 3h00B1 TRP 31 HZ3 0.08 0.01 -0.02 -0.04 7.13 7.16 3h00B1 TRP 31 HH2 0.04 -0.00 -0.01 -0.04 7.19 7.18 3h00B1 ALA 32 H 0.02 0.42 -0.16 -0.55 8.40 8.13 3h00B1 ALA 32 HA 0.01 0.01 0.49 -0.75 4.34 4.10 3h00B1 ALA 32 HB3 -0.06 0.04 0.05 -0.04 1.41 1.40 3h00B1 SER 33 H -0.30 0.52 -0.10 -0.55 8.46 8.03 3h00B1 SER 33 HA -0.74 0.08 0.83 -0.75 4.49 3.90 3h00B1 SER 33 HB2 -0.63 0.13 0.29 -0.04 3.95 3.70 3h00B1 SER 33 HB3 -2.25 -0.04 0.06 -0.04 3.93 1.66 3h00B1 LEU 34 H -0.45 0.57 -0.06 -0.55 8.37 7.88 3h00B1 LEU 34 HA -0.35 0.03 0.39 -0.75 4.35 3.66 3h00B1 LEU 34 HB2 -0.03 0.07 0.13 -0.04 1.64 1.76 3h00B1 LEU 34 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 3h00B1 LEU 34 HG -0.41 0.10 0.05 -0.04 1.64 1.34 3h00B1 LEU 34 HD13 -0.73 -0.03 -0.04 -0.04 0.93 0.09 3h00B1 LEU 34 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3h00B1 TRP 35 H 0.12 0.57 -0.13 -0.55 7.97 7.97 3h00B1 TRP 35 HA -0.02 0.02 0.63 -0.75 4.62 4.50 3h00B1 TRP 35 HB2 0.03 0.05 0.14 -0.04 3.23 3.41 3h00B1 TRP 35 HB3 -0.13 -0.01 0.21 -0.04 3.23 3.26 3h00B1 TRP 35 HD1 -0.10 0.03 -0.13 -0.04 7.22 6.99 3h00B1 TRP 35 HE1 0.09 -0.03 -0.05 -0.04 10.20 10.18 3h00B1 TRP 35 HE3 0.18 0.01 0.04 -0.04 7.59 7.78 3h00B1 TRP 35 HZ2 0.14 -0.02 -0.01 -0.04 7.44 7.51 3h00B1 TRP 35 HZ3 0.10 -0.02 0.01 -0.04 7.13 7.18 3h00B1 TRP 35 HH2 0.07 -0.03 0.00 -0.04 7.19 7.20 3h00B1 ASN 36 H -0.14 0.41 -0.16 -0.55 8.53 8.09 3h00B1 ASN 36 HA -0.39 0.00 0.47 -0.75 4.76 4.08 3h00B1 ASN 36 HB2 -0.38 0.11 0.17 -0.04 2.88 2.75 3h00B1 ASN 36 HB3 0.01 -0.07 0.03 -0.04 2.79 2.71 3h00B1 ASN 36 HD21 0.01 -0.15 0.02 -0.04 7.03 6.88 3h00B1 ASN 36 HD22 -0.09 -0.06 0.08 -0.04 7.74 7.63 3h00B1 TRP 37 H -0.41 0.32 -0.32 -0.55 7.97 7.01 3h00B1 TRP 37 HA -0.17 0.23 1.07 -0.75 4.62 4.99 3h00B1 TRP 37 HB2 -0.06 -0.04 0.03 -0.04 3.23 3.12 3h00B1 TRP 37 HB3 -0.06 -0.08 0.11 -0.04 3.23 3.16 3h00B1 TRP 37 HD1 -0.08 0.05 -0.28 -0.04 7.22 6.87 3h00B1 TRP 37 HE1 -0.03 -0.05 0.00 -0.04 10.20 10.08 3h00B1 TRP 37 HE3 -0.05 -0.01 -0.08 -0.04 7.59 7.41 3h00B1 TRP 37 HZ2 -0.02 -0.02 0.01 -0.04 7.44 7.36 3h00B1 TRP 37 HZ3 -0.06 -0.03 -0.04 -0.04 7.13 6.96 3h00B1 TRP 37 HH2 -0.04 -0.03 -0.00 -0.04 7.19 7.08 3h00B1 PHE 38 H -0.27 0.43 -0.16 -0.55 8.34 7.79 3h00B1 PHE 38 HA 0.03 -0.02 0.27 -0.75 4.62 4.15 3h00B1 PHE 38 HB2 -0.08 -0.07 0.06 -0.04 3.15 3.01 3h00B1 PHE 38 HB3 -0.08 -0.01 0.11 -0.04 3.06 3.04 3h00B1 PHE 38 HD2 -0.32 -0.07 0.01 -0.04 7.28 6.86 3h00B1 PHE 38 HE2 -1.49 -0.10 0.01 -0.04 7.38 5.76 3h00B1 PHE 38 HZ -0.64 -0.10 -0.01 -0.04 7.32 6.53