============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 11 1.000 -3.687 11.502 9.021 -99.200 -91.000 TRP 23 1.040 -2.293 19.109 9.139 -99.200 -91.000 TRP6 23 1.020 -4.614 19.697 9.200 -99.200 -91.000 HIS 43 0.900 1.641 8.800 20.790 -99.200 -91.000 HIS 45 0.900 3.591 13.758 24.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2lA9 GLY 1 H 0.00 0.00 0.17 -0.55 8.43 8.06 1d2lA9 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 1d2lA9 GLY 1 HA3 0.00 -0.08 0.15 -0.51 4.01 3.57 1d2lA9 SER 2 H 0.00 0.03 0.04 -0.55 8.46 7.99 1d2lA9 SER 2 HA 0.01 0.02 0.33 -0.75 4.49 4.08 1d2lA9 SER 2 HB2 0.01 0.17 0.04 -0.04 3.95 4.13 1d2lA9 SER 2 HB3 0.01 0.09 0.05 -0.04 3.93 4.03 1d2lA9 PRO 3 HA 0.01 0.09 0.57 -0.51 4.44 4.60 1d2lA9 PRO 3 HB2 0.02 -0.02 0.01 -0.04 2.28 2.26 1d2lA9 PRO 3 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1d2lA9 PRO 3 HG2 0.02 0.06 0.15 -0.04 2.03 2.22 1d2lA9 PRO 3 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1d2lA9 PRO 3 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1d2lA9 PRO 3 HD3 0.01 0.09 0.13 -0.04 3.65 3.83 1d2lA9 PRO 4 HA 0.00 0.08 0.27 -0.51 4.44 4.28 1d2lA9 PRO 4 HB2 -0.01 0.13 -0.10 -0.04 2.28 2.26 1d2lA9 PRO 4 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 1d2lA9 PRO 4 HG2 -0.01 -0.15 0.07 -0.04 2.03 1.91 1d2lA9 PRO 4 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 1d2lA9 PRO 4 HD2 0.00 0.01 0.19 -0.04 3.68 3.84 1d2lA9 PRO 4 HD3 0.00 0.41 0.27 -0.04 3.65 4.28 1d2lA9 GLN 5 H -0.00 0.07 -0.05 -0.55 8.47 7.94 1d2lA9 GLN 5 HA -0.02 -0.04 0.26 -0.75 4.36 3.81 1d2lA9 GLN 5 HB2 0.02 0.22 -0.04 -0.04 2.15 2.31 1d2lA9 GLN 5 HB3 0.00 -0.10 -0.37 -0.04 2.02 1.51 1d2lA9 GLN 5 HG2 0.03 -0.05 -0.12 -0.04 2.40 2.22 1d2lA9 GLN 5 HG3 0.02 -0.03 -0.63 -0.04 2.39 1.72 1d2lA9 GLN 5 HE21 0.04 0.63 -0.01 -0.04 6.97 7.59 1d2lA9 GLN 5 HE22 0.06 -0.08 0.06 -0.04 7.69 7.68 1d2lA9 CYS 6 H -0.04 0.12 0.01 -0.55 8.50 8.04 1d2lA9 CYS 6 HA -0.06 0.02 0.37 -0.75 4.58 4.15 1d2lA9 CYS 6 HB2 -0.09 -0.05 -0.35 -0.04 2.97 2.44 1d2lA9 CYS 6 HB3 -0.07 0.05 0.07 -0.04 2.97 2.98 1d2lA9 GLN 7 H -0.03 0.78 -0.04 -0.55 8.47 8.63 1d2lA9 GLN 7 HA -0.02 0.11 0.45 -0.75 4.36 4.14 1d2lA9 GLN 7 HB2 -0.03 0.01 -0.11 -0.04 2.15 1.99 1d2lA9 GLN 7 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1d2lA9 GLN 7 HG2 -0.03 0.16 -0.26 -0.04 2.40 2.23 1d2lA9 GLN 7 HG3 -0.05 -0.13 -0.41 -0.04 2.39 1.76 1d2lA9 GLN 7 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 1d2lA9 GLN 7 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.56 1d2lA9 PRO 8 HA -0.01 0.08 0.61 -0.51 4.44 4.62 1d2lA9 PRO 8 HB2 -0.00 0.05 0.18 -0.04 2.28 2.47 1d2lA9 PRO 8 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1d2lA9 PRO 8 HG2 -0.01 0.04 0.11 -0.04 2.03 2.14 1d2lA9 PRO 8 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1d2lA9 PRO 8 HD2 -0.01 0.08 0.09 -0.04 3.68 3.80 1d2lA9 PRO 8 HD3 -0.01 0.09 0.11 -0.04 3.65 3.80 1d2lA9 GLY 9 H -0.00 0.63 0.02 -0.55 8.43 8.54 1d2lA9 GLY 9 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 1d2lA9 GLY 9 HA3 0.00 0.08 0.92 -0.51 4.01 4.50 1d2lA9 GLU 10 H 0.01 0.69 0.44 -0.55 8.60 9.19 1d2lA9 GLU 10 HA 0.01 -0.04 0.89 -0.75 4.29 4.40 1d2lA9 GLU 10 HB2 -0.04 0.25 0.09 -0.04 2.09 2.34 1d2lA9 GLU 10 HB3 -0.07 -0.08 0.17 -0.04 1.99 1.97 1d2lA9 GLU 10 HG2 -0.03 0.04 -0.58 -0.04 2.34 1.74 1d2lA9 GLU 10 HG3 -0.06 -0.02 -0.11 -0.04 2.34 2.11 1d2lA9 PHE 11 H 0.04 0.63 0.36 -0.55 8.34 8.82 1d2lA9 PHE 11 HA -0.02 0.16 0.89 -0.75 4.62 4.89 1d2lA9 PHE 11 HB2 -0.01 0.03 -0.15 -0.04 3.15 2.98 1d2lA9 PHE 11 HB3 -0.08 0.01 -0.18 -0.04 3.06 2.78 1d2lA9 PHE 11 HD2 0.05 0.05 -0.17 -0.04 7.28 7.17 1d2lA9 PHE 11 HE2 0.09 0.04 -0.12 -0.04 7.38 7.35 1d2lA9 PHE 11 HZ 0.07 -0.36 0.06 -0.04 7.32 7.05 1d2lA9 ALA 12 H 0.22 0.25 0.10 -0.55 8.40 8.43 1d2lA9 ALA 12 HA -0.21 0.35 0.95 -0.75 4.34 4.67 1d2lA9 ALA 12 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1d2lA9 CYS 13 H -0.44 0.81 0.31 -0.55 8.50 8.64 1d2lA9 CYS 13 HA -0.10 -0.03 0.57 -0.75 4.58 4.28 1d2lA9 CYS 13 HB2 -0.57 0.05 0.09 -0.04 2.97 2.50 1d2lA9 CYS 13 HB3 -0.25 -0.02 0.32 -0.04 2.97 2.98 1d2lA9 ALA 14 H 0.08 0.14 0.16 -0.55 8.40 8.23 1d2lA9 ALA 14 HA 0.01 0.14 0.29 -0.75 4.34 4.03 1d2lA9 ALA 14 HB3 0.05 0.04 0.08 -0.04 1.41 1.53 1d2lA9 ASN 15 H 0.00 -0.11 -0.46 -0.55 8.53 7.42 1d2lA9 ASN 15 HA 0.01 0.16 0.64 -0.75 4.76 4.81 1d2lA9 ASN 15 HB2 0.02 -0.07 0.12 -0.04 2.88 2.91 1d2lA9 ASN 15 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.82 1d2lA9 ASN 15 HD21 0.01 -0.01 0.05 -0.04 7.03 7.05 1d2lA9 ASN 15 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1d2lA9 SER 16 H -0.04 0.25 -0.10 -0.55 8.46 8.02 1d2lA9 SER 16 HA -0.04 0.05 0.21 -0.75 4.49 3.95 1d2lA9 SER 16 HB2 -0.02 0.01 0.34 -0.04 3.95 4.23 1d2lA9 SER 16 HB3 -0.03 -0.06 0.19 -0.04 3.93 3.99 1d2lA9 ARG 17 H -0.11 0.38 0.29 -0.55 8.46 8.46 1d2lA9 ARG 17 HA -0.10 0.24 0.90 -0.75 4.34 4.62 1d2lA9 ARG 17 HB2 -0.18 -0.13 -0.02 -0.04 1.90 1.53 1d2lA9 ARG 17 HB3 -0.11 0.10 -0.05 -0.04 1.80 1.69 1d2lA9 ARG 17 HG2 -0.06 -0.21 -0.21 -0.04 1.67 1.15 1d2lA9 ARG 17 HG3 -0.04 0.05 -0.10 -0.04 1.67 1.55 1d2lA9 ARG 17 HD2 -0.05 0.22 -0.47 -0.04 3.22 2.89 1d2lA9 ARG 17 HD3 -0.02 0.08 -0.36 -0.04 3.22 2.88 1d2lA9 CYS 18 H -0.13 0.23 0.19 -0.55 8.50 8.23 1d2lA9 CYS 18 HA -0.23 0.44 1.25 -0.75 4.58 5.29 1d2lA9 CYS 18 HB2 -0.12 0.01 0.02 -0.04 2.97 2.84 1d2lA9 CYS 18 HB3 -0.11 -0.04 0.02 -0.04 2.97 2.81 1d2lA9 ILE 19 H -0.32 0.73 0.35 -0.55 8.25 8.47 1d2lA9 ILE 19 HA -0.53 0.15 0.65 -0.75 4.18 3.70 1d2lA9 ILE 19 HB -1.36 -0.03 0.08 -0.04 1.89 0.54 1d2lA9 ILE 19 HG12 -0.35 -0.01 -0.15 -0.04 1.49 0.93 1d2lA9 ILE 19 HG13 0.05 -0.07 -0.15 -0.04 1.21 1.00 1d2lA9 ILE 19 HG23 -0.43 0.02 -0.13 -0.04 0.93 0.36 1d2lA9 ILE 19 HD13 -0.61 -0.01 -0.25 -0.04 0.88 -0.03 1d2lA9 GLN 20 H -0.94 0.17 0.16 -0.55 8.47 7.32 1d2lA9 GLN 20 HA -0.16 0.13 0.51 -0.75 4.36 4.08 1d2lA9 GLN 20 HB2 -0.10 0.06 0.05 -0.04 2.15 2.13 1d2lA9 GLN 20 HB3 -0.23 0.10 0.08 -0.04 2.02 1.93 1d2lA9 GLN 20 HG2 -0.96 -0.02 0.15 -0.04 2.40 1.53 1d2lA9 GLN 20 HG3 -0.17 -0.13 -0.04 -0.04 2.39 2.00 1d2lA9 GLN 20 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1d2lA9 GLN 20 HE22 0.07 0.05 0.01 -0.04 7.69 7.78 1d2lA9 GLU 21 H -0.02 0.30 0.24 -0.55 8.60 8.57 1d2lA9 GLU 21 HA 0.08 0.01 0.11 -0.75 4.29 3.74 1d2lA9 GLU 21 HB2 0.03 0.11 0.11 -0.04 2.09 2.30 1d2lA9 GLU 21 HB3 0.03 0.06 0.18 -0.04 1.99 2.21 1d2lA9 GLU 21 HG2 0.03 0.02 -0.06 -0.04 2.34 2.29 1d2lA9 GLU 21 HG3 0.02 -0.08 0.07 -0.04 2.34 2.30 1d2lA9 ARG 22 H 0.13 0.05 -0.35 -0.55 8.46 7.74 1d2lA9 ARG 22 HA 0.14 0.12 0.44 -0.75 4.34 4.29 1d2lA9 ARG 22 HB2 0.18 0.03 0.08 -0.04 1.90 2.15 1d2lA9 ARG 22 HB3 0.45 -0.04 0.03 -0.04 1.80 2.19 1d2lA9 ARG 22 HG2 0.22 -0.01 -0.37 -0.04 1.67 1.46 1d2lA9 ARG 22 HG3 0.12 0.04 0.01 -0.04 1.67 1.79 1d2lA9 ARG 22 HD2 0.10 0.03 -0.02 -0.04 3.22 3.28 1d2lA9 ARG 22 HD3 0.39 -0.02 -0.03 -0.04 3.22 3.52 1d2lA9 TRP 23 H 0.45 0.53 -0.14 -0.55 7.97 8.27 1d2lA9 TRP 23 HA 0.04 0.05 0.28 -0.75 4.62 4.24 1d2lA9 TRP 23 HB2 0.27 0.06 0.00 -0.04 3.23 3.52 1d2lA9 TRP 23 HB3 0.16 -0.15 0.10 -0.04 3.23 3.29 1d2lA9 TRP 23 HD1 0.05 -0.14 -0.07 -0.04 7.22 7.02 1d2lA9 TRP 23 HE1 0.03 0.02 0.01 -0.04 10.20 10.22 1d2lA9 TRP 23 HE3 0.08 -0.10 -0.04 -0.04 7.59 7.48 1d2lA9 TRP 23 HZ2 0.02 0.04 0.02 -0.04 7.44 7.47 1d2lA9 TRP 23 HZ3 0.01 0.09 0.01 -0.04 7.13 7.20 1d2lA9 TRP 23 HH2 0.01 0.05 0.02 -0.04 7.19 7.23 1d2lA9 LYS 24 H 0.09 0.66 -0.38 -0.55 8.42 8.24 1d2lA9 LYS 24 HA -0.29 -0.18 0.70 -0.75 4.32 3.80 1d2lA9 LYS 24 HB2 -0.05 0.27 0.11 -0.04 1.87 2.17 1d2lA9 LYS 24 HB3 -0.15 0.02 -0.04 -0.04 1.79 1.58 1d2lA9 LYS 24 HG2 -0.67 -0.09 -0.04 -0.04 1.46 0.62 1d2lA9 LYS 24 HG3 -0.11 -0.14 -0.08 -0.04 1.46 1.09 1d2lA9 LYS 24 HD2 0.03 -0.08 -0.11 -0.04 1.69 1.48 1d2lA9 LYS 24 HD3 -0.05 0.08 -0.03 -0.04 1.68 1.64 1d2lA9 LYS 24 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1d2lA9 LYS 24 HE3 0.08 -0.17 0.02 -0.04 2.99 2.88 1d2lA9 CYS 25 H -0.09 -0.04 0.13 -0.55 8.50 7.95 1d2lA9 CYS 25 HA -0.04 -0.23 0.27 -0.75 4.58 3.83 1d2lA9 CYS 25 HB2 -0.01 0.27 0.17 -0.04 2.97 3.36 1d2lA9 CYS 25 HB3 -0.02 0.01 0.10 -0.04 2.97 3.02 1d2lA9 ASP 26 H -0.01 0.06 -0.27 -0.55 8.40 7.63 1d2lA9 ASP 26 HA -0.01 0.25 0.50 -0.75 4.63 4.61 1d2lA9 ASP 26 HB2 0.00 0.22 0.08 -0.04 2.71 2.97 1d2lA9 ASP 26 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 1d2lA9 GLY 27 H -0.04 -0.11 -0.15 -0.55 8.43 7.58 1d2lA9 GLY 27 HA2 -0.08 -0.20 0.26 -0.51 4.01 3.48 1d2lA9 GLY 27 HA3 -0.06 0.30 0.61 -0.51 4.01 4.35 1d2lA9 ASP 28 H -0.03 0.08 -0.12 -0.55 8.40 7.77 1d2lA9 ASP 28 HA -0.03 0.29 0.86 -0.75 4.63 5.00 1d2lA9 ASP 28 HB2 -0.08 0.15 -0.12 -0.04 2.71 2.61 1d2lA9 ASP 28 HB3 -0.09 -0.03 -0.05 -0.04 2.70 2.49 1d2lA9 ASN 29 H 0.01 0.35 0.07 -0.55 8.53 8.41 1d2lA9 ASN 29 HA 0.09 -0.12 0.59 -0.75 4.76 4.57 1d2lA9 ASN 29 HB2 0.04 0.09 0.18 -0.04 2.88 3.15 1d2lA9 ASN 29 HB3 0.06 -0.02 0.02 -0.04 2.79 2.80 1d2lA9 ASN 29 HD21 0.00 -0.05 0.09 -0.04 7.03 7.03 1d2lA9 ASN 29 HD22 0.01 0.13 0.05 -0.04 7.74 7.88 1d2lA9 ASP 30 H 0.11 0.75 -0.30 -0.55 8.40 8.42 1d2lA9 ASP 30 HA 0.04 0.16 0.32 -0.75 4.63 4.39 1d2lA9 ASP 30 HB2 0.16 0.08 0.09 -0.04 2.71 3.00 1d2lA9 ASP 30 HB3 0.06 0.05 0.11 -0.04 2.70 2.87 1d2lA9 CYS 31 H 0.25 -0.04 -0.25 -0.55 8.50 7.91 1d2lA9 CYS 31 HA 0.09 0.23 0.44 -0.75 4.58 4.58 1d2lA9 CYS 31 HB2 0.32 0.10 0.09 -0.04 2.97 3.43 1d2lA9 CYS 31 HB3 0.23 -0.21 0.11 -0.04 2.97 3.06 1d2lA9 LEU 32 H 0.09 0.58 -0.42 -0.55 8.37 8.07 1d2lA9 LEU 32 HA 0.05 0.12 0.34 -0.75 4.35 4.10 1d2lA9 LEU 32 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 1d2lA9 LEU 32 HB3 0.05 0.02 -0.25 -0.04 1.64 1.42 1d2lA9 LEU 32 HG 0.03 0.03 0.10 -0.04 1.64 1.77 1d2lA9 LEU 32 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 1d2lA9 LEU 32 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 1d2lA9 ASP 33 H 0.06 0.39 -0.85 -0.55 8.40 7.45 1d2lA9 ASP 33 HA 0.04 0.21 0.50 -0.75 4.63 4.63 1d2lA9 ASP 33 HB2 0.04 0.14 -0.03 -0.04 2.71 2.81 1d2lA9 ASP 33 HB3 0.05 -0.10 -0.01 -0.04 2.70 2.60 1d2lA9 ASN 34 H 0.09 -0.16 -0.44 -0.55 8.53 7.48 1d2lA9 ASN 34 HA 0.12 -0.27 0.23 -0.75 4.76 4.09 1d2lA9 ASN 34 HB2 0.06 0.04 -0.14 -0.04 2.88 2.81 1d2lA9 ASN 34 HB3 0.07 0.27 0.22 -0.04 2.79 3.30 1d2lA9 ASN 34 HD21 0.06 0.05 -0.07 -0.04 7.03 7.03 1d2lA9 ASN 34 HD22 0.08 0.05 -0.15 -0.04 7.74 7.68 1d2lA9 SER 35 H 0.22 -0.15 0.02 -0.55 8.46 8.01 1d2lA9 SER 35 HA 0.11 0.37 0.83 -0.75 4.49 5.05 1d2lA9 SER 35 HB2 0.45 -0.16 0.20 -0.04 3.95 4.40 1d2lA9 SER 35 HB3 0.29 0.21 0.07 -0.04 3.93 4.47 1d2lA9 ASP 36 H 0.21 -0.07 0.14 -0.55 8.40 8.14 1d2lA9 ASP 36 HA -0.34 0.13 0.47 -0.75 4.63 4.14 1d2lA9 ASP 36 HB2 -0.11 0.01 0.24 -0.04 2.71 2.81 1d2lA9 ASP 36 HB3 -0.66 0.13 0.10 -0.04 2.70 2.24 1d2lA9 GLU 37 H 0.05 0.03 -0.16 -0.55 8.60 7.98 1d2lA9 GLU 37 HA 0.06 -0.09 0.34 -0.75 4.29 3.84 1d2lA9 GLU 37 HB2 0.07 0.12 -0.11 -0.04 2.09 2.12 1d2lA9 GLU 37 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1d2lA9 GLU 37 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1d2lA9 GLU 37 HG3 0.00 -0.01 -0.37 -0.04 2.34 1.93 1d2lA9 ALA 38 H 0.07 0.53 -0.72 -0.55 8.40 7.73 1d2lA9 ALA 38 HA 0.05 0.24 0.70 -0.75 4.34 4.57 1d2lA9 ALA 38 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 1d2lA9 PRO 39 HA 0.02 0.09 -0.22 -0.51 4.44 3.82 1d2lA9 PRO 39 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 1d2lA9 PRO 39 HB3 -0.02 0.18 0.01 -0.04 2.02 2.15 1d2lA9 PRO 39 HG2 -0.06 0.03 -0.06 -0.04 2.03 1.90 1d2lA9 PRO 39 HG3 -0.15 0.06 0.02 -0.04 2.03 1.91 1d2lA9 PRO 39 HD2 -0.07 0.10 0.10 -0.04 3.68 3.76 1d2lA9 PRO 39 HD3 -0.18 0.17 0.06 -0.04 3.65 3.66 1d2lA9 ALA 40 H 0.01 0.32 -0.74 -0.55 8.40 7.44 1d2lA9 ALA 40 HA 0.01 0.13 0.67 -0.75 4.34 4.39 1d2lA9 ALA 40 HB3 0.02 -0.00 0.05 -0.04 1.41 1.43 1d2lA9 LEU 41 H 0.00 0.45 0.19 -0.55 8.37 8.46 1d2lA9 LEU 41 HA -0.02 0.19 0.81 -0.75 4.35 4.57 1d2lA9 LEU 41 HB2 -0.02 -0.02 -0.15 -0.04 1.64 1.40 1d2lA9 LEU 41 HB3 -0.09 -0.07 0.22 -0.04 1.64 1.66 1d2lA9 LEU 41 HG -0.08 0.12 0.04 -0.04 1.64 1.67 1d2lA9 LEU 41 HD13 -0.39 -0.05 -0.04 -0.04 0.93 0.41 1d2lA9 LEU 41 HD23 -0.23 -0.03 -0.12 -0.04 0.89 0.47 1d2lA9 CYS 42 H -0.03 0.43 0.24 -0.55 8.50 8.59 1d2lA9 CYS 42 HA -0.00 0.29 0.77 -0.75 4.58 4.88 1d2lA9 CYS 42 HB2 -0.06 0.06 -0.22 -0.04 2.97 2.71 1d2lA9 CYS 42 HB3 -0.05 -0.34 0.09 -0.04 2.97 2.63 1d2lA9 HIS 43 H 0.04 0.21 0.09 -0.55 8.41 8.21 1d2lA9 HIS 43 HA 0.00 -0.24 0.29 -0.75 4.63 3.92 1d2lA9 HIS 43 HB2 -0.00 -0.08 -0.43 -0.04 3.26 2.71 1d2lA9 HIS 43 HB3 -0.01 0.23 0.15 -0.04 3.20 3.52 1d2lA9 HIS 43 HD2 -0.04 0.08 -0.17 -0.04 6.97 6.81 1d2lA9 HIS 43 HE1 0.04 0.10 0.00 -0.04 7.75 7.85 1d2lA9 GLN 44 H -0.10 -0.16 -0.00 -0.55 8.47 7.66 1d2lA9 GLN 44 HA -0.03 0.25 0.75 -0.75 4.36 4.57 1d2lA9 GLN 44 HB2 -0.03 0.07 0.11 -0.04 2.15 2.26 1d2lA9 GLN 44 HB3 -0.05 -0.11 -0.07 -0.04 2.02 1.74 1d2lA9 GLN 44 HG2 -0.00 -0.03 -0.20 -0.04 2.40 2.13 1d2lA9 GLN 44 HG3 -0.01 0.02 0.06 -0.04 2.39 2.41 1d2lA9 GLN 44 HE21 -0.02 0.62 0.15 -0.04 6.97 7.68 1d2lA9 GLN 44 HE22 -0.01 -0.07 0.02 -0.04 7.69 7.59 1d2lA9 HIS 45 H -0.30 -0.17 -0.11 -0.55 8.41 7.29 1d2lA9 HIS 45 HA -0.34 0.22 0.23 -0.75 4.63 3.98 1d2lA9 HIS 45 HB2 -0.11 0.10 -0.30 -0.04 3.26 2.91 1d2lA9 HIS 45 HB3 -0.13 -0.01 0.01 -0.04 3.20 3.03 1d2lA9 HIS 45 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.90 1d2lA9 HIS 45 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72