============================================================================= 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 -16.118 26.093 -10.984 -99.200 -91.000 PHE 6 1.000 -6.377 14.559 -9.013 -99.200 -91.000 TYR 10 0.840 -3.641 18.978 3.665 -99.200 -91.000 HIS 18 0.900 -4.726 10.632 -2.375 -99.200 -91.000 PHE 22 1.000 -1.536 0.985 -7.677 -99.200 -91.000 TRP 25 1.040 -3.382 -5.004 -6.862 -99.200 -91.000 TRP6 25 1.020 -2.073 -4.429 -8.779 -99.200 -91.000 TRP 36 1.040 4.476 -21.327 -4.430 -99.200 -91.000 TRP6 36 1.020 6.703 -20.457 -4.418 -99.200 -91.000 HIS 38 0.900 -2.752 -16.584 -9.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4nA12 TYR 1 HA 0.00 -0.05 0.14 -0.75 4.56 3.90 2b4nA12 TYR 1 HB2 0.00 0.01 0.05 -0.04 3.06 3.08 2b4nA12 TYR 1 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 2b4nA12 TYR 1 HD2 0.00 0.00 0.01 -0.04 7.15 7.13 2b4nA12 TYR 1 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 2b4nA12 ALA 2 H -0.03 0.11 0.06 -0.55 8.40 8.00 2b4nA12 ALA 2 HA -0.05 -0.05 0.36 -0.75 4.34 3.84 2b4nA12 ALA 2 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 2b4nA12 GLU 3 H -0.16 0.11 -0.13 -0.55 8.60 7.87 2b4nA12 GLU 3 HA -0.18 0.20 0.58 -0.75 4.29 4.14 2b4nA12 GLU 3 HB2 -0.22 -0.04 0.04 -0.04 2.09 1.83 2b4nA12 GLU 3 HB3 -0.21 0.02 0.08 -0.04 1.99 1.84 2b4nA12 GLU 3 HG2 -1.10 0.07 -0.20 -0.04 2.34 1.07 2b4nA12 GLU 3 HG3 -0.90 0.01 -0.44 -0.04 2.34 0.97 2b4nA12 GLY 4 H -0.06 0.09 -0.45 -0.55 8.43 7.46 2b4nA12 GLY 4 HA2 0.07 0.14 0.58 -0.51 4.01 4.28 2b4nA12 GLY 4 HA3 -0.03 -0.06 0.30 -0.51 4.01 3.70 2b4nA12 THR 5 H -0.08 0.05 0.02 -0.55 8.28 7.72 2b4nA12 THR 5 HA -0.03 0.02 0.31 -0.75 4.39 3.93 2b4nA12 THR 5 HB 0.03 -0.02 -0.07 -0.04 4.32 4.21 2b4nA12 THR 5 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 2b4nA12 PHE 6 H -0.08 -0.00 -0.08 -0.55 8.34 7.63 2b4nA12 PHE 6 HA 0.03 0.16 0.49 -0.75 4.62 4.55 2b4nA12 PHE 6 HB2 0.06 -0.10 0.09 -0.04 3.15 3.16 2b4nA12 PHE 6 HB3 0.09 -0.00 0.03 -0.04 3.06 3.13 2b4nA12 PHE 6 HD2 0.04 0.07 -0.09 -0.04 7.28 7.25 2b4nA12 PHE 6 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2b4nA12 PHE 6 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2b4nA12 ILE 7 H 0.13 0.11 -0.04 -0.55 8.25 7.90 2b4nA12 ILE 7 HA 0.13 0.26 0.45 -0.75 4.18 4.26 2b4nA12 ILE 7 HB 0.20 -0.26 0.08 -0.04 1.89 1.87 2b4nA12 ILE 7 HG12 0.16 0.02 -0.03 -0.04 1.49 1.59 2b4nA12 ILE 7 HG13 0.19 -0.02 -0.14 -0.04 1.21 1.20 2b4nA12 ILE 7 HG23 0.20 0.04 -0.05 -0.04 0.93 1.07 2b4nA12 ILE 7 HD13 0.07 -0.04 -0.29 -0.04 0.88 0.58 2b4nA12 SER 8 H 0.07 0.16 -0.03 -0.55 8.46 8.12 2b4nA12 SER 8 HA -0.00 0.14 0.63 -0.75 4.49 4.50 2b4nA12 SER 8 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 2b4nA12 SER 8 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 2b4nA12 ASP 9 H -0.03 0.07 -0.22 -0.55 8.40 7.67 2b4nA12 ASP 9 HA -0.16 0.14 0.48 -0.75 4.63 4.34 2b4nA12 ASP 9 HB2 -0.22 0.26 0.06 -0.04 2.71 2.78 2b4nA12 ASP 9 HB3 -0.46 -0.13 -0.11 -0.04 2.70 1.96 2b4nA12 TYR 10 H -0.02 0.12 0.02 -0.55 8.29 7.86 2b4nA12 TYR 10 HA -0.00 0.21 0.54 -0.75 4.56 4.55 2b4nA12 TYR 10 HB2 0.01 0.01 0.21 -0.04 3.06 3.25 2b4nA12 TYR 10 HB3 -0.01 -0.16 0.15 -0.04 2.98 2.92 2b4nA12 TYR 10 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 2b4nA12 TYR 10 HE2 0.01 0.06 -0.02 -0.04 6.85 6.86 2b4nA12 SER 11 H -0.01 0.54 -0.09 -0.55 8.46 8.36 2b4nA12 SER 11 HA 0.02 0.03 0.21 -0.75 4.49 3.99 2b4nA12 SER 11 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2b4nA12 SER 11 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 2b4nA12 ILE 12 H 0.03 0.16 -0.22 -0.55 8.25 7.68 2b4nA12 ILE 12 HA 0.01 0.12 0.81 -0.75 4.18 4.36 2b4nA12 ILE 12 HB 0.01 0.03 0.15 -0.04 1.89 2.04 2b4nA12 ILE 12 HG12 0.01 0.12 -0.21 -0.04 1.49 1.37 2b4nA12 ILE 12 HG13 0.01 -0.13 -0.34 -0.04 1.21 0.71 2b4nA12 ILE 12 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2b4nA12 ILE 12 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 2b4nA12 ALA 13 H 0.01 0.11 -0.12 -0.55 8.40 7.85 2b4nA12 ALA 13 HA -0.00 0.18 0.49 -0.75 4.34 4.25 2b4nA12 ALA 13 HB3 0.06 0.05 -0.01 -0.04 1.41 1.47 2b4nA12 MET 14 H -0.00 0.22 0.15 -0.55 8.47 8.29 2b4nA12 MET 14 HA -0.18 0.14 0.58 -0.75 4.52 4.30 2b4nA12 MET 14 HB2 -0.04 0.01 0.14 -0.04 2.15 2.21 2b4nA12 MET 14 HB3 -0.12 0.09 0.02 -0.04 2.03 1.98 2b4nA12 MET 14 HG2 -0.28 -0.07 0.10 -0.04 2.63 2.34 2b4nA12 MET 14 HG3 -0.10 0.07 0.06 -0.04 2.56 2.54 2b4nA12 MET 14 HE3 0.06 0.01 0.03 -0.04 2.10 2.16 2b4nA12 ASP 15 H -0.13 0.10 -0.08 -0.55 8.40 7.74 2b4nA12 ASP 15 HA -0.29 0.12 0.42 -0.75 4.63 4.13 2b4nA12 ASP 15 HB2 -0.02 -0.07 0.09 -0.04 2.71 2.67 2b4nA12 ASP 15 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 2b4nA12 LYS 16 H -0.06 -0.03 -0.42 -0.55 8.42 7.36 2b4nA12 LYS 16 HA -0.00 0.05 0.32 -0.75 4.32 3.93 2b4nA12 LYS 16 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.79 2b4nA12 LYS 16 HB3 -0.02 0.15 0.07 -0.04 1.79 1.95 2b4nA12 LYS 16 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.25 2b4nA12 LYS 16 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 2b4nA12 LYS 16 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2b4nA12 LYS 16 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2b4nA12 LYS 16 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2b4nA12 LYS 16 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2b4nA12 ILE 17 H -0.10 0.50 -0.17 -0.55 8.25 7.93 2b4nA12 ILE 17 HA 0.02 0.01 0.48 -0.75 4.18 3.94 2b4nA12 ILE 17 HB -0.03 0.09 0.18 -0.04 1.89 2.09 2b4nA12 ILE 17 HG12 -0.05 0.13 0.06 -0.04 1.49 1.58 2b4nA12 ILE 17 HG13 -0.03 -0.02 0.02 -0.04 1.21 1.13 2b4nA12 ILE 17 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 2b4nA12 ILE 17 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 2b4nA12 HIS 18 H -0.18 0.59 -0.13 -0.55 8.41 8.15 2b4nA12 HIS 18 HA 0.04 0.00 0.41 -0.75 4.63 4.33 2b4nA12 HIS 18 HB2 0.03 0.09 0.15 -0.04 3.26 3.50 2b4nA12 HIS 18 HB3 0.02 -0.03 0.06 -0.04 3.20 3.21 2b4nA12 HIS 18 HD2 0.00 -0.07 -0.07 -0.04 6.97 6.79 2b4nA12 HIS 18 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.61 2b4nA12 GLN 19 H 0.08 0.53 -0.14 -0.55 8.47 8.39 2b4nA12 GLN 19 HA 0.14 0.01 0.52 -0.75 4.36 4.27 2b4nA12 GLN 19 HB2 0.05 0.12 0.16 -0.04 2.15 2.44 2b4nA12 GLN 19 HB3 0.08 -0.03 -0.01 -0.04 2.02 2.01 2b4nA12 GLN 19 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 2b4nA12 GLN 19 HG3 0.02 -0.01 0.02 -0.04 2.39 2.37 2b4nA12 GLN 19 HE21 0.07 -0.04 -0.12 -0.04 6.97 6.84 2b4nA12 GLN 19 HE22 0.09 -0.08 0.00 -0.04 7.69 7.67 2b4nA12 GLN 20 H 0.07 0.62 -0.02 -0.55 8.47 8.59 2b4nA12 GLN 20 HA 0.08 -0.02 0.35 -0.75 4.36 4.01 2b4nA12 GLN 20 HB2 0.04 -0.01 0.12 -0.04 2.15 2.27 2b4nA12 GLN 20 HB3 0.05 0.11 0.18 -0.04 2.02 2.33 2b4nA12 GLN 20 HG2 0.04 -0.00 -0.15 -0.04 2.40 2.25 2b4nA12 GLN 20 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 2b4nA12 GLN 20 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 2b4nA12 GLN 20 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2b4nA12 ASP 21 H 0.11 0.65 -0.17 -0.55 8.40 8.45 2b4nA12 ASP 21 HA 0.06 -0.01 0.44 -0.75 4.63 4.37 2b4nA12 ASP 21 HB2 0.08 -0.02 0.11 -0.04 2.71 2.83 2b4nA12 ASP 21 HB3 0.11 0.13 0.16 -0.04 2.70 3.05 2b4nA12 PHE 22 H 0.25 0.56 -0.07 -0.55 8.34 8.52 2b4nA12 PHE 22 HA 0.11 -0.03 0.43 -0.75 4.62 4.37 2b4nA12 PHE 22 HB2 0.07 0.01 0.16 -0.04 3.15 3.35 2b4nA12 PHE 22 HB3 0.09 0.10 0.17 -0.04 3.06 3.38 2b4nA12 PHE 22 HD2 0.09 0.02 -0.11 -0.04 7.28 7.24 2b4nA12 PHE 22 HE2 0.12 0.00 -0.02 -0.04 7.38 7.44 2b4nA12 PHE 22 HZ 0.23 0.01 -0.01 -0.04 7.32 7.50 2b4nA12 VAL 23 H 0.21 0.60 -0.20 -0.55 8.24 8.30 2b4nA12 VAL 23 HA 0.13 -0.04 0.40 -0.75 4.13 3.86 2b4nA12 VAL 23 HB 0.07 0.18 0.13 -0.04 2.12 2.46 2b4nA12 VAL 23 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2b4nA12 VAL 23 HG23 0.13 0.02 -0.03 -0.04 0.95 1.03 2b4nA12 ASN 24 H 0.05 0.48 -0.26 -0.55 8.53 8.25 2b4nA12 ASN 24 HA -0.01 -0.05 0.35 -0.75 4.76 4.31 2b4nA12 ASN 24 HB2 0.03 0.10 0.13 -0.04 2.88 3.09 2b4nA12 ASN 24 HB3 0.01 -0.08 0.05 -0.04 2.79 2.73 2b4nA12 ASN 24 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 2b4nA12 ASN 24 HD22 0.02 -0.07 0.03 -0.04 7.74 7.69 2b4nA12 TRP 25 H 0.03 0.39 -0.24 -0.55 7.97 7.60 2b4nA12 TRP 25 HA -0.14 0.00 0.47 -0.75 4.62 4.20 2b4nA12 TRP 25 HB2 -0.30 -0.04 0.12 -0.04 3.23 2.97 2b4nA12 TRP 25 HB3 -0.63 0.16 0.17 -0.04 3.23 2.88 2b4nA12 TRP 25 HD1 -0.11 -0.02 0.05 -0.04 7.22 7.10 2b4nA12 TRP 25 HE1 -0.06 -0.01 -0.02 -0.04 10.20 10.07 2b4nA12 TRP 25 HE3 -0.80 0.04 -0.03 -0.04 7.59 6.76 2b4nA12 TRP 25 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 2b4nA12 TRP 25 HZ3 0.19 -0.02 -0.03 -0.04 7.13 7.23 2b4nA12 TRP 25 HH2 0.05 -0.01 -0.02 -0.04 7.19 7.17 2b4nA12 LEU 26 H -0.17 0.29 -0.06 -0.55 8.37 7.88 2b4nA12 LEU 26 HA -0.86 0.00 0.34 -0.75 4.35 3.08 2b4nA12 LEU 26 HB2 -0.09 0.09 0.09 -0.04 1.64 1.68 2b4nA12 LEU 26 HB3 -0.19 -0.03 -0.02 -0.04 1.64 1.35 2b4nA12 LEU 26 HG 0.03 0.05 0.03 -0.04 1.64 1.71 2b4nA12 LEU 26 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.03 2b4nA12 LEU 26 HD23 -0.34 -0.00 -0.03 -0.04 0.89 0.48 2b4nA12 LEU 27 H -0.14 0.59 -0.30 -0.55 8.37 7.97 2b4nA12 LEU 27 HA -0.10 -0.08 0.30 -0.75 4.35 3.71 2b4nA12 LEU 27 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.58 2b4nA12 LEU 27 HB3 -0.07 0.21 0.10 -0.04 1.64 1.84 2b4nA12 LEU 27 HG -0.07 0.00 -0.20 -0.04 1.64 1.34 2b4nA12 LEU 27 HD13 -0.05 -0.04 0.03 -0.04 0.93 0.83 2b4nA12 LEU 27 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 2b4nA12 ALA 28 H -0.21 0.43 -0.33 -0.55 8.40 7.74 2b4nA12 ALA 28 HA -0.12 -0.06 0.30 -0.75 4.34 3.71 2b4nA12 ALA 28 HB3 -0.20 0.00 0.05 -0.04 1.41 1.22 2b4nA12 GLN 29 H -0.31 0.45 -0.26 -0.55 8.47 7.81 2b4nA12 GLN 29 HA -0.12 0.12 0.61 -0.75 4.36 4.21 2b4nA12 GLN 29 HB2 -0.26 -0.01 0.06 -0.04 2.15 1.91 2b4nA12 GLN 29 HB3 -0.12 -0.01 0.14 -0.04 2.02 1.99 2b4nA12 GLN 29 HG2 -0.13 0.04 -0.19 -0.04 2.40 2.08 2b4nA12 GLN 29 HG3 -0.24 -0.07 -0.23 -0.04 2.39 1.81 2b4nA12 GLN 29 HE21 -0.04 -0.00 0.04 -0.04 6.97 6.93 2b4nA12 GLN 29 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 2b4nA12 LYS 30 H -0.13 0.42 -0.22 -0.55 8.42 7.94 2b4nA12 LYS 30 HA -0.08 0.08 0.73 -0.75 4.32 4.30 2b4nA12 LYS 30 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.86 2b4nA12 LYS 30 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 2b4nA12 LYS 30 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.29 2b4nA12 LYS 30 HG3 -0.11 0.10 -0.37 -0.04 1.46 1.04 2b4nA12 LYS 30 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.48 2b4nA12 LYS 30 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.49 2b4nA12 LYS 30 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2b4nA12 LYS 30 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2b4nA12 GLY 31 H -0.07 0.13 -0.05 -0.55 8.43 7.89 2b4nA12 GLY 31 HA2 -0.04 0.14 0.68 -0.51 4.01 4.27 2b4nA12 GLY 31 HA3 -0.06 -0.06 0.37 -0.51 4.01 3.74 2b4nA12 LYS 32 H -0.09 0.22 0.17 -0.55 8.42 8.16 2b4nA12 LYS 32 HA -0.09 0.19 0.55 -0.75 4.32 4.21 2b4nA12 LYS 32 HB2 -0.12 0.15 -0.22 -0.04 1.87 1.64 2b4nA12 LYS 32 HB3 -0.20 -0.06 -0.07 -0.04 1.79 1.42 2b4nA12 LYS 32 HG2 -0.36 -0.06 -0.16 -0.04 1.46 0.84 2b4nA12 LYS 32 HG3 -0.19 0.00 0.08 -0.04 1.46 1.31 2b4nA12 LYS 32 HD2 -1.63 -0.09 0.01 -0.04 1.69 -0.06 2b4nA12 LYS 32 HD3 -0.57 0.07 -0.01 -0.04 1.68 1.12 2b4nA12 LYS 32 HE2 -0.40 0.03 -0.06 -0.04 2.99 2.52 2b4nA12 LYS 32 HE3 -0.61 -0.05 -0.07 -0.04 2.99 2.22 2b4nA12 LYS 33 H -0.12 0.32 0.07 -0.55 8.42 8.14 2b4nA12 LYS 33 HA -0.13 0.00 0.45 -0.75 4.32 3.89 2b4nA12 LYS 33 HB2 -0.09 0.10 -0.34 -0.04 1.87 1.49 2b4nA12 LYS 33 HB3 -0.08 0.03 -0.07 -0.04 1.79 1.64 2b4nA12 LYS 33 HG2 -0.07 -0.14 0.15 -0.04 1.46 1.36 2b4nA12 LYS 33 HG3 -0.08 0.13 0.21 -0.04 1.46 1.68 2b4nA12 LYS 33 HD2 -0.06 0.05 -0.04 -0.04 1.69 1.59 2b4nA12 LYS 33 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2b4nA12 LYS 33 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.90 2b4nA12 LYS 33 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93 2b4nA12 ASN 34 H -0.08 0.11 0.12 -0.55 8.53 8.14 2b4nA12 ASN 34 HA -0.04 -0.02 0.35 -0.75 4.76 4.29 2b4nA12 ASN 34 HB2 -0.03 -0.06 -0.01 -0.04 2.88 2.74 2b4nA12 ASN 34 HB3 -0.04 0.19 -0.16 -0.04 2.79 2.74 2b4nA12 ASN 34 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 2b4nA12 ASN 34 HD22 0.02 -0.03 0.03 -0.04 7.74 7.73 2b4nA12 ASP 35 H -0.12 -0.04 -0.13 -0.55 8.40 7.56 2b4nA12 ASP 35 HA -0.23 -0.08 0.31 -0.75 4.63 3.88 2b4nA12 ASP 35 HB2 0.00 -0.07 -0.01 -0.04 2.71 2.59 2b4nA12 ASP 35 HB3 0.06 0.15 -0.10 -0.04 2.70 2.76 2b4nA12 TRP 36 H -0.47 -0.07 -0.11 -0.55 7.97 6.77 2b4nA12 TRP 36 HA -0.03 -0.03 0.34 -0.75 4.62 4.15 2b4nA12 TRP 36 HB2 0.01 0.19 0.13 -0.04 3.23 3.52 2b4nA12 TRP 36 HB3 -0.00 -0.15 0.12 -0.04 3.23 3.16 2b4nA12 TRP 36 HD1 0.00 0.09 -0.24 -0.04 7.22 7.03 2b4nA12 TRP 36 HE1 -0.00 0.00 -0.05 -0.04 10.20 10.11 2b4nA12 TRP 36 HE3 -0.02 0.00 0.05 -0.04 7.59 7.58 2b4nA12 TRP 36 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 2b4nA12 TRP 36 HZ3 -0.01 0.04 0.01 -0.04 7.13 7.12 2b4nA12 TRP 36 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.14 2b4nA12 LYS 37 H 0.24 0.11 -0.02 -0.55 8.42 8.18 2b4nA12 LYS 37 HA -0.17 0.24 0.76 -0.75 4.32 4.40 2b4nA12 LYS 37 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 2b4nA12 LYS 37 HB3 -0.14 0.01 0.09 -0.04 1.79 1.70 2b4nA12 LYS 37 HG2 -0.05 -0.10 -0.42 -0.04 1.46 0.85 2b4nA12 LYS 37 HG3 -0.07 0.09 -0.03 -0.04 1.46 1.41 2b4nA12 LYS 37 HD2 -0.09 -0.05 -0.08 -0.04 1.69 1.42 2b4nA12 LYS 37 HD3 -0.12 -0.05 -0.15 -0.04 1.68 1.32 2b4nA12 LYS 37 HE2 -0.09 0.35 0.01 -0.04 2.99 3.22 2b4nA12 LYS 37 HE3 -0.09 -0.11 -0.07 -0.04 2.99 2.68 2b4nA12 HIS 38 H 0.16 0.25 -0.16 -0.55 8.41 8.12 2b4nA12 HIS 38 HA 0.04 0.03 0.28 -0.75 4.63 4.23 2b4nA12 HIS 38 HB2 0.04 0.16 0.17 -0.04 3.26 3.59 2b4nA12 HIS 38 HB3 0.03 0.04 0.14 -0.04 3.20 3.37 2b4nA12 HIS 38 HD2 0.05 0.03 0.02 -0.04 6.97 7.03 2b4nA12 HIS 38 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.71 2b4nA12 ASN 39 H 0.10 0.08 -0.09 -0.55 8.53 8.07 2b4nA12 ASN 39 HA 0.02 0.15 0.51 -0.75 4.76 4.70 2b4nA12 ASN 39 HB2 -0.17 0.03 0.13 -0.04 2.88 2.83 2b4nA12 ASN 39 HB3 0.12 -0.05 0.06 -0.04 2.79 2.88 2b4nA12 ASN 39 HD21 -1.57 0.02 0.05 -0.04 7.03 5.48 2b4nA12 ASN 39 HD22 -1.98 0.01 0.03 -0.04 7.74 5.75 2b4nA12 ILE 40 H 0.02 0.69 -0.28 -0.55 8.25 8.13 2b4nA12 ILE 40 HA -0.05 0.02 0.50 -0.75 4.18 3.89 2b4nA12 ILE 40 HB -0.08 0.15 -0.12 -0.04 1.89 1.80 2b4nA12 ILE 40 HG12 -0.03 0.03 -0.27 -0.04 1.49 1.18 2b4nA12 ILE 40 HG13 -0.04 -0.05 0.03 -0.04 1.21 1.11 2b4nA12 ILE 40 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.58 2b4nA12 ILE 40 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 2b4nA12 THR 41 H -0.02 0.12 0.09 -0.55 8.28 7.92 2b4nA12 THR 41 HA -0.00 0.02 0.33 -0.75 4.39 3.98 2b4nA12 THR 41 HB -0.00 0.03 0.19 -0.04 4.32 4.49 2b4nA12 THR 41 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2b4nA12 GLN 42 H 0.01 -0.08 -0.35 -0.55 8.47 7.51 2b4nA12 GLN 42 HA 0.05 0.24 0.24 -0.75 4.36 4.14 2b4nA12 GLN 42 HB2 0.04 0.04 0.08 -0.04 2.15 2.26 2b4nA12 GLN 42 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 2b4nA12 GLN 42 HG2 0.04 -0.02 0.05 -0.04 2.40 2.42 2b4nA12 GLN 42 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 2b4nA12 GLN 42 HE21 0.09 -0.06 0.09 -0.04 6.97 7.05 2b4nA12 GLN 42 HE22 0.16 -0.02 0.07 -0.04 7.69 7.87