============================================================================= 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. TYR 1 0.840 4.274 21.025 17.777 -99.200 -91.000 PHE 6 1.000 5.108 11.601 10.039 -99.200 -91.000 TYR 10 0.840 -0.129 21.755 0.425 -99.200 -91.000 HIS 18 0.900 -3.894 7.215 -5.150 -99.200 -91.000 PHE 22 1.000 -3.298 3.367 -7.227 -99.200 -91.000 TRP 25 1.040 -3.576 -3.705 -6.732 -99.200 -91.000 TRP6 25 1.020 -2.524 -2.504 -8.515 -99.200 -91.000 TRP 36 1.040 -7.611 -15.330 0.845 -99.200 -91.000 TRP6 36 1.020 -7.752 -15.839 3.177 -99.200 -91.000 HIS 38 0.900 -12.288 -20.595 1.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4nA9 TYR 1 HA -0.07 0.01 0.15 -0.75 4.56 3.89 2b4nA9 TYR 1 HB2 -0.05 0.01 0.11 -0.04 3.06 3.09 2b4nA9 TYR 1 HB3 -0.06 -0.03 0.07 -0.04 2.98 2.92 2b4nA9 TYR 1 HD2 -0.03 -0.00 0.03 -0.04 7.15 7.11 2b4nA9 TYR 1 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.77 2b4nA9 ALA 2 H -0.14 0.06 0.08 -0.55 8.40 7.85 2b4nA9 ALA 2 HA -0.23 0.04 0.51 -0.75 4.34 3.91 2b4nA9 ALA 2 HB3 -0.11 -0.02 0.09 -0.04 1.41 1.34 2b4nA9 GLU 3 H -0.06 0.04 0.16 -0.55 8.60 8.20 2b4nA9 GLU 3 HA 0.00 0.15 0.54 -0.75 4.29 4.23 2b4nA9 GLU 3 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2b4nA9 GLU 3 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2b4nA9 GLU 3 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 2b4nA9 GLU 3 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 2b4nA9 GLY 4 H 0.02 0.14 -0.03 -0.55 8.43 8.01 2b4nA9 GLY 4 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 2b4nA9 GLY 4 HA3 0.00 0.15 0.62 -0.51 4.01 4.27 2b4nA9 THR 5 H 0.01 0.36 -0.09 -0.55 8.28 8.02 2b4nA9 THR 5 HA 0.07 0.13 0.71 -0.75 4.39 4.54 2b4nA9 THR 5 HB 0.06 -0.02 0.06 -0.04 4.32 4.39 2b4nA9 THR 5 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 2b4nA9 PHE 6 H 0.19 0.13 0.13 -0.55 8.34 8.24 2b4nA9 PHE 6 HA 0.03 0.11 0.53 -0.75 4.62 4.53 2b4nA9 PHE 6 HB2 0.02 -0.00 0.11 -0.04 3.15 3.24 2b4nA9 PHE 6 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 2b4nA9 PHE 6 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.20 2b4nA9 PHE 6 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 2b4nA9 PHE 6 HZ 0.02 -0.01 0.00 -0.04 7.32 7.30 2b4nA9 ILE 7 H 0.10 0.13 -0.07 -0.55 8.25 7.86 2b4nA9 ILE 7 HA -0.13 0.15 0.62 -0.75 4.18 4.06 2b4nA9 ILE 7 HB -0.10 0.08 -0.22 -0.04 1.89 1.61 2b4nA9 ILE 7 HG12 0.05 0.11 0.01 -0.04 1.49 1.62 2b4nA9 ILE 7 HG13 -0.04 -0.03 0.14 -0.04 1.21 1.23 2b4nA9 ILE 7 HG23 0.19 0.00 -0.07 -0.04 0.93 1.01 2b4nA9 ILE 7 HD13 0.08 -0.01 0.04 -0.04 0.88 0.95 2b4nA9 SER 8 H -0.00 0.11 0.10 -0.55 8.46 8.12 2b4nA9 SER 8 HA 0.03 0.12 0.41 -0.75 4.49 4.29 2b4nA9 SER 8 HB2 0.01 0.09 0.09 -0.04 3.95 4.10 2b4nA9 SER 8 HB3 0.06 -0.06 0.02 -0.04 3.93 3.91 2b4nA9 ASP 9 H 0.05 0.17 0.03 -0.55 8.40 8.10 2b4nA9 ASP 9 HA 0.05 0.16 0.59 -0.75 4.63 4.68 2b4nA9 ASP 9 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 2b4nA9 ASP 9 HB3 0.02 -0.02 0.15 -0.04 2.70 2.80 2b4nA9 TYR 10 H 0.15 0.22 -0.64 -0.55 8.29 7.47 2b4nA9 TYR 10 HA 0.00 0.14 0.51 -0.75 4.56 4.46 2b4nA9 TYR 10 HB2 -0.00 0.04 0.01 -0.04 3.06 3.07 2b4nA9 TYR 10 HB3 0.00 0.10 -0.10 -0.04 2.98 2.94 2b4nA9 TYR 10 HD2 0.00 0.09 0.00 -0.04 7.15 7.20 2b4nA9 TYR 10 HE2 -0.00 0.06 0.03 -0.04 6.85 6.90 2b4nA9 SER 11 H -1.13 0.20 0.11 -0.55 8.46 7.09 2b4nA9 SER 11 HA -0.25 0.06 0.34 -0.75 4.49 3.88 2b4nA9 SER 11 HB2 -0.70 -0.01 0.10 -0.04 3.95 3.31 2b4nA9 SER 11 HB3 -0.27 0.04 0.05 -0.04 3.93 3.71 2b4nA9 ILE 12 H -0.36 0.11 -0.35 -0.55 8.25 7.11 2b4nA9 ILE 12 HA -0.02 0.08 0.63 -0.75 4.18 4.11 2b4nA9 ILE 12 HB 0.19 0.01 0.15 -0.04 1.89 2.20 2b4nA9 ILE 12 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 2b4nA9 ILE 12 HG13 -0.01 -0.09 -0.01 -0.04 1.21 1.06 2b4nA9 ILE 12 HG23 0.06 0.02 0.00 -0.04 0.93 0.97 2b4nA9 ILE 12 HD13 0.10 0.02 0.01 -0.04 0.88 0.97 2b4nA9 ALA 13 H -0.01 0.19 -0.04 -0.55 8.40 7.99 2b4nA9 ALA 13 HA 0.06 0.00 0.32 -0.75 4.34 3.96 2b4nA9 ALA 13 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 2b4nA9 MET 14 H -0.01 0.78 -0.09 -0.55 8.47 8.60 2b4nA9 MET 14 HA 0.02 0.08 0.51 -0.75 4.52 4.37 2b4nA9 MET 14 HB2 -0.02 0.19 -0.04 -0.04 2.15 2.24 2b4nA9 MET 14 HB3 -0.05 -0.03 0.04 -0.04 2.03 1.95 2b4nA9 MET 14 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 2b4nA9 MET 14 HG3 -0.02 0.04 -0.01 -0.04 2.56 2.53 2b4nA9 MET 14 HE3 -0.08 0.01 -0.10 -0.04 2.10 1.88 2b4nA9 ASP 15 H -0.04 0.35 0.05 -0.55 8.40 8.21 2b4nA9 ASP 15 HA -0.03 0.06 0.37 -0.75 4.63 4.28 2b4nA9 ASP 15 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.74 2b4nA9 ASP 15 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 2b4nA9 LYS 16 H 0.02 -0.02 -0.33 -0.55 8.42 7.53 2b4nA9 LYS 16 HA 0.03 0.03 0.34 -0.75 4.32 3.96 2b4nA9 LYS 16 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 2b4nA9 LYS 16 HB3 0.05 0.19 0.10 -0.04 1.79 2.08 2b4nA9 LYS 16 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.31 2b4nA9 LYS 16 HG3 0.03 -0.01 0.02 -0.04 1.46 1.45 2b4nA9 LYS 16 HD2 0.08 0.03 -0.04 -0.04 1.69 1.71 2b4nA9 LYS 16 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 2b4nA9 LYS 16 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 2b4nA9 LYS 16 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.98 2b4nA9 ILE 17 H 0.04 0.57 -0.19 -0.55 8.25 8.11 2b4nA9 ILE 17 HA 0.04 -0.00 0.44 -0.75 4.18 3.90 2b4nA9 ILE 17 HB 0.04 0.10 0.22 -0.04 1.89 2.22 2b4nA9 ILE 17 HG12 0.06 -0.05 0.03 -0.04 1.49 1.49 2b4nA9 ILE 17 HG13 0.06 0.07 0.06 -0.04 1.21 1.36 2b4nA9 ILE 17 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 2b4nA9 ILE 17 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2b4nA9 HIS 18 H 0.09 0.66 0.03 -0.55 8.41 8.65 2b4nA9 HIS 18 HA -0.02 -0.01 0.44 -0.75 4.63 4.28 2b4nA9 HIS 18 HB2 -0.07 -0.03 0.09 -0.04 3.26 3.22 2b4nA9 HIS 18 HB3 -0.12 0.08 0.16 -0.04 3.20 3.29 2b4nA9 HIS 18 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.89 2b4nA9 HIS 18 HE1 -1.74 0.01 -0.06 -0.04 7.75 5.92 2b4nA9 GLN 19 H 0.05 0.66 -0.19 -0.55 8.47 8.44 2b4nA9 GLN 19 HA -0.09 -0.02 0.42 -0.75 4.36 3.92 2b4nA9 GLN 19 HB2 0.03 0.17 0.15 -0.04 2.15 2.46 2b4nA9 GLN 19 HB3 0.04 -0.06 0.02 -0.04 2.02 1.98 2b4nA9 GLN 19 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 2b4nA9 GLN 19 HG3 0.03 0.11 0.00 -0.04 2.39 2.49 2b4nA9 GLN 19 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 2b4nA9 GLN 19 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2b4nA9 GLN 20 H 0.02 0.51 -0.13 -0.55 8.47 8.32 2b4nA9 GLN 20 HA 0.04 -0.03 0.40 -0.75 4.36 4.02 2b4nA9 GLN 20 HB2 0.03 0.16 0.18 -0.04 2.15 2.48 2b4nA9 GLN 20 HB3 0.03 -0.07 0.06 -0.04 2.02 2.00 2b4nA9 GLN 20 HG2 0.02 0.18 0.09 -0.04 2.40 2.66 2b4nA9 GLN 20 HG3 0.02 -0.04 0.04 -0.04 2.39 2.36 2b4nA9 GLN 20 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2b4nA9 GLN 20 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2b4nA9 ASP 21 H -0.02 0.45 -0.19 -0.55 8.40 8.09 2b4nA9 ASP 21 HA 0.08 -0.02 0.46 -0.75 4.63 4.40 2b4nA9 ASP 21 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 2b4nA9 ASP 21 HB3 -0.07 0.16 0.17 -0.04 2.70 2.93 2b4nA9 PHE 22 H 0.18 0.42 -0.10 -0.55 8.34 8.29 2b4nA9 PHE 22 HA 0.29 -0.01 0.42 -0.75 4.62 4.57 2b4nA9 PHE 22 HB2 0.09 0.10 0.17 -0.04 3.15 3.47 2b4nA9 PHE 22 HB3 0.30 -0.04 0.02 -0.04 3.06 3.31 2b4nA9 PHE 22 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.19 2b4nA9 PHE 22 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.35 2b4nA9 PHE 22 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.34 2b4nA9 VAL 23 H 0.17 0.57 -0.13 -0.55 8.24 8.29 2b4nA9 VAL 23 HA 0.06 -0.01 0.44 -0.75 4.13 3.88 2b4nA9 VAL 23 HB 0.06 0.11 0.20 -0.04 2.12 2.45 2b4nA9 VAL 23 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2b4nA9 VAL 23 HG23 0.06 0.02 -0.02 -0.04 0.95 0.96 2b4nA9 ASN 24 H 0.10 0.64 -0.01 -0.55 8.53 8.71 2b4nA9 ASN 24 HA 0.04 -0.03 0.33 -0.75 4.76 4.33 2b4nA9 ASN 24 HB2 0.06 -0.02 0.12 -0.04 2.88 3.01 2b4nA9 ASN 24 HB3 0.10 0.12 0.19 -0.04 2.79 3.16 2b4nA9 ASN 24 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 2b4nA9 ASN 24 HD22 0.05 -0.00 -0.01 -0.04 7.74 7.73 2b4nA9 TRP 25 H 0.26 0.56 -0.09 -0.55 7.97 8.15 2b4nA9 TRP 25 HA -0.02 -0.05 0.37 -0.75 4.62 4.18 2b4nA9 TRP 25 HB2 -0.09 -0.05 0.10 -0.04 3.23 3.15 2b4nA9 TRP 25 HB3 -0.10 0.15 0.19 -0.04 3.23 3.42 2b4nA9 TRP 25 HD1 -0.05 -0.04 0.02 -0.04 7.22 7.11 2b4nA9 TRP 25 HE1 -0.06 -0.02 -0.03 -0.04 10.20 10.05 2b4nA9 TRP 25 HE3 -0.32 0.04 0.08 -0.04 7.59 7.35 2b4nA9 TRP 25 HZ2 -0.08 -0.02 -0.01 -0.04 7.44 7.30 2b4nA9 TRP 25 HZ3 -0.18 -0.04 -0.00 -0.04 7.13 6.87 2b4nA9 TRP 25 HH2 -0.09 -0.03 -0.01 -0.04 7.19 7.03 2b4nA9 LEU 26 H -0.15 0.55 -0.19 -0.55 8.37 8.03 2b4nA9 LEU 26 HA -0.97 0.03 0.41 -0.75 4.35 3.06 2b4nA9 LEU 26 HB2 -0.23 0.08 0.16 -0.04 1.64 1.62 2b4nA9 LEU 26 HB3 -0.36 -0.05 -0.01 -0.04 1.64 1.18 2b4nA9 LEU 26 HG -0.55 0.14 0.08 -0.04 1.64 1.26 2b4nA9 LEU 26 HD13 -0.10 -0.03 -0.02 -0.04 0.93 0.74 2b4nA9 LEU 26 HD23 -1.28 -0.02 0.00 -0.04 0.89 -0.45 2b4nA9 LEU 27 H -0.11 0.67 0.01 -0.55 8.37 8.40 2b4nA9 LEU 27 HA -0.09 -0.06 0.22 -0.75 4.35 3.67 2b4nA9 LEU 27 HB2 -0.02 0.06 0.08 -0.04 1.64 1.72 2b4nA9 LEU 27 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.48 2b4nA9 LEU 27 HG -0.03 0.15 -0.04 -0.04 1.64 1.67 2b4nA9 LEU 27 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2b4nA9 LEU 27 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 2b4nA9 ALA 28 H -0.04 0.70 -0.20 -0.55 8.40 8.31 2b4nA9 ALA 28 HA 0.00 0.01 0.37 -0.75 4.34 3.96 2b4nA9 ALA 28 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 2b4nA9 GLN 29 H -0.14 0.47 -0.25 -0.55 8.47 8.00 2b4nA9 GLN 29 HA -0.04 0.02 0.72 -0.75 4.36 4.30 2b4nA9 GLN 29 HB2 -0.14 0.08 0.22 -0.04 2.15 2.26 2b4nA9 GLN 29 HB3 -0.04 -0.05 0.13 -0.04 2.02 2.02 2b4nA9 GLN 29 HG2 0.05 -0.03 -0.08 -0.04 2.40 2.30 2b4nA9 GLN 29 HG3 0.06 -0.01 -0.11 -0.04 2.39 2.29 2b4nA9 GLN 29 HE21 0.28 0.12 0.03 -0.04 6.97 7.35 2b4nA9 GLN 29 HE22 0.30 -0.05 0.01 -0.04 7.69 7.91 2b4nA9 LYS 30 H -0.07 0.15 -0.26 -0.55 8.42 7.69 2b4nA9 LYS 30 HA -0.09 0.06 0.61 -0.75 4.32 4.15 2b4nA9 LYS 30 HB2 -0.15 0.19 -0.16 -0.04 1.87 1.70 2b4nA9 LYS 30 HB3 -0.10 0.04 0.01 -0.04 1.79 1.70 2b4nA9 LYS 30 HG2 -0.07 -0.02 -0.23 -0.04 1.46 1.11 2b4nA9 LYS 30 HG3 -0.08 -0.03 -0.02 -0.04 1.46 1.29 2b4nA9 LYS 30 HD2 -0.10 0.00 -0.12 -0.04 1.69 1.43 2b4nA9 LYS 30 HD3 -0.07 -0.02 -0.08 -0.04 1.68 1.46 2b4nA9 LYS 30 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.84 2b4nA9 LYS 30 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.83 2b4nA9 GLY 31 H -0.06 0.30 0.09 -0.55 8.43 8.22 2b4nA9 GLY 31 HA2 -0.05 0.08 0.47 -0.51 4.01 3.99 2b4nA9 GLY 31 HA3 -0.05 0.03 0.44 -0.51 4.01 3.93 2b4nA9 LYS 32 H -0.05 0.21 0.04 -0.55 8.42 8.06 2b4nA9 LYS 32 HA -0.05 0.09 0.60 -0.75 4.32 4.21 2b4nA9 LYS 32 HB2 -0.04 0.02 -0.30 -0.04 1.87 1.52 2b4nA9 LYS 32 HB3 -0.03 0.05 0.11 -0.04 1.79 1.88 2b4nA9 LYS 32 HG2 -0.03 0.04 0.11 -0.04 1.46 1.53 2b4nA9 LYS 32 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2b4nA9 LYS 32 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2b4nA9 LYS 32 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 2b4nA9 LYS 32 HE2 -0.05 0.05 -0.28 -0.04 2.99 2.66 2b4nA9 LYS 32 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.88 2b4nA9 LYS 33 H -0.08 0.28 0.14 -0.55 8.42 8.21 2b4nA9 LYS 33 HA -0.11 0.11 0.67 -0.75 4.32 4.24 2b4nA9 LYS 33 HB2 -0.04 0.33 -0.10 -0.04 1.87 2.02 2b4nA9 LYS 33 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.64 2b4nA9 LYS 33 HG2 -0.17 -0.16 -0.11 -0.04 1.46 0.98 2b4nA9 LYS 33 HG3 -0.10 -0.03 0.08 -0.04 1.46 1.38 2b4nA9 LYS 33 HD2 0.05 0.10 -0.04 -0.04 1.69 1.77 2b4nA9 LYS 33 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2b4nA9 LYS 33 HE2 0.28 -0.02 -0.02 -0.04 2.99 3.18 2b4nA9 LYS 33 HE3 0.17 0.03 -0.05 -0.04 2.99 3.10 2b4nA9 ASN 34 H -0.39 0.17 0.03 -0.55 8.53 7.79 2b4nA9 ASN 34 HA -0.21 0.20 0.76 -0.75 4.76 4.75 2b4nA9 ASN 34 HB2 -0.23 -0.00 -0.05 -0.04 2.88 2.55 2b4nA9 ASN 34 HB3 -0.50 -0.02 0.12 -0.04 2.79 2.35 2b4nA9 ASN 34 HD21 -0.18 -0.02 0.00 -0.04 7.03 6.79 2b4nA9 ASN 34 HD22 -0.13 0.01 0.00 -0.04 7.74 7.58 2b4nA9 ASP 35 H -0.20 0.17 -0.26 -0.55 8.40 7.57 2b4nA9 ASP 35 HA -0.11 -0.02 0.35 -0.75 4.63 4.09 2b4nA9 ASP 35 HB2 -0.09 -0.00 0.05 -0.04 2.71 2.63 2b4nA9 ASP 35 HB3 -0.12 0.00 -0.10 -0.04 2.70 2.44 2b4nA9 TRP 36 H -0.12 -0.02 0.03 -0.55 7.97 7.31 2b4nA9 TRP 36 HA -0.03 0.13 0.43 -0.75 4.62 4.39 2b4nA9 TRP 36 HB2 0.02 -0.00 0.03 -0.04 3.23 3.23 2b4nA9 TRP 36 HB3 0.07 -0.07 0.07 -0.04 3.23 3.26 2b4nA9 TRP 36 HD1 0.03 0.01 0.00 -0.04 7.22 7.22 2b4nA9 TRP 36 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 2b4nA9 TRP 36 HE3 0.13 -0.04 0.04 -0.04 7.59 7.68 2b4nA9 TRP 36 HZ2 0.03 0.01 -0.00 -0.04 7.44 7.43 2b4nA9 TRP 36 HZ3 0.07 0.01 0.00 -0.04 7.13 7.17 2b4nA9 TRP 36 HH2 0.03 0.00 -0.00 -0.04 7.19 7.18 2b4nA9 LYS 37 H -0.13 0.13 0.07 -0.55 8.42 7.94 2b4nA9 LYS 37 HA -0.07 0.16 0.73 -0.75 4.32 4.38 2b4nA9 LYS 37 HB2 -0.11 -0.03 0.17 -0.04 1.87 1.86 2b4nA9 LYS 37 HB3 -0.09 0.16 -0.07 -0.04 1.79 1.75 2b4nA9 LYS 37 HG2 -0.11 0.01 0.05 -0.04 1.46 1.37 2b4nA9 LYS 37 HG3 -0.42 -0.02 0.07 -0.04 1.46 1.05 2b4nA9 LYS 37 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.64 2b4nA9 LYS 37 HD3 -0.04 0.05 0.02 -0.04 1.68 1.67 2b4nA9 LYS 37 HE2 0.06 0.02 0.02 -0.04 2.99 3.04 2b4nA9 LYS 37 HE3 0.10 -0.02 0.02 -0.04 2.99 3.04 2b4nA9 HIS 38 H 0.02 0.17 -0.21 -0.55 8.41 7.85 2b4nA9 HIS 38 HA 0.04 0.18 0.70 -0.75 4.63 4.80 2b4nA9 HIS 38 HB2 0.00 -0.00 0.09 -0.04 3.26 3.31 2b4nA9 HIS 38 HB3 -0.00 0.03 0.16 -0.04 3.20 3.35 2b4nA9 HIS 38 HD2 0.08 0.00 -0.03 -0.04 6.97 6.98 2b4nA9 HIS 38 HE1 0.08 0.02 -0.02 -0.04 7.75 7.79 2b4nA9 ASN 39 H 0.04 0.17 -0.31 -0.55 8.53 7.87 2b4nA9 ASN 39 HA 0.05 0.10 0.52 -0.75 4.76 4.67 2b4nA9 ASN 39 HB2 0.06 0.13 -0.21 -0.04 2.88 2.82 2b4nA9 ASN 39 HB3 0.07 -0.05 -0.07 -0.04 2.79 2.69 2b4nA9 ASN 39 HD21 0.04 -0.07 -0.26 -0.04 7.03 6.69 2b4nA9 ASN 39 HD22 0.03 -0.02 -0.21 -0.04 7.74 7.50 2b4nA9 ILE 40 H 0.03 0.13 0.05 -0.55 8.25 7.90 2b4nA9 ILE 40 HA 0.02 0.06 0.57 -0.75 4.18 4.07 2b4nA9 ILE 40 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 2b4nA9 ILE 40 HG12 0.01 0.02 0.01 -0.04 1.49 1.50 2b4nA9 ILE 40 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 2b4nA9 ILE 40 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 2b4nA9 ILE 40 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2b4nA9 THR 41 H 0.01 0.09 0.19 -0.55 8.28 8.02 2b4nA9 THR 41 HA 0.02 0.13 0.53 -0.75 4.39 4.32 2b4nA9 THR 41 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2b4nA9 THR 41 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 2b4nA9 GLN 42 H 0.01 0.14 0.04 -0.55 8.47 8.12 2b4nA9 GLN 42 HA 0.01 0.04 0.18 -0.75 4.36 3.84 2b4nA9 GLN 42 HB2 0.01 -0.02 -0.09 -0.04 2.15 2.00 2b4nA9 GLN 42 HB3 0.01 0.15 -0.18 -0.04 2.02 1.95 2b4nA9 GLN 42 HG2 0.01 0.02 0.05 -0.04 2.40 2.43 2b4nA9 GLN 42 HG3 0.01 -0.01 0.03 -0.04 2.39 2.37 2b4nA9 GLN 42 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2b4nA9 GLN 42 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65