============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 2 1.000 -1.066 11.184 -6.718 -99.200 -91.000 HIS 15 0.900 -6.869 -5.967 10.650 -99.200 -91.000 PHE 22 1.000 -2.866 -1.596 1.101 -99.200 -91.000 PHE 29 1.000 -6.160 -0.673 -8.454 -99.200 -91.000 PHE 48 1.000 8.882 -13.701 -1.456 -99.200 -91.000 HIS 76 0.900 -10.510 0.961 -3.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hdnA12 MET 1 HA 0.04 0.04 0.42 -0.75 4.52 4.27 1hdnA12 MET 1 HB2 0.02 -0.07 0.12 -0.04 2.15 2.18 1hdnA12 MET 1 HB3 0.03 -0.01 0.08 -0.04 2.03 2.09 1hdnA12 MET 1 HG2 0.02 0.06 -0.00 -0.04 2.63 2.66 1hdnA12 MET 1 HG3 0.02 -0.03 -0.04 -0.04 2.56 2.47 1hdnA12 MET 1 HE3 -0.01 -0.01 -0.23 -0.04 2.10 1.81 1hdnA12 PHE 2 H 0.10 0.54 0.26 -0.55 8.34 8.70 1hdnA12 PHE 2 HA -0.02 0.10 0.82 -0.75 4.62 4.77 1hdnA12 PHE 2 HB2 -0.03 0.01 -0.25 -0.04 3.15 2.84 1hdnA12 PHE 2 HB3 -0.04 0.08 -0.12 -0.04 3.06 2.95 1hdnA12 PHE 2 HD2 -0.03 0.05 0.03 -0.04 7.28 7.29 1hdnA12 PHE 2 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 1hdnA12 PHE 2 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1hdnA12 GLN 3 H -0.21 0.23 0.19 -0.55 8.47 8.14 1hdnA12 GLN 3 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 1hdnA12 GLN 3 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.56 1hdnA12 GLN 3 HA -0.32 0.28 0.90 -0.75 4.36 4.46 1hdnA12 GLN 3 HB2 -0.13 0.00 0.00 -0.04 2.15 1.98 1hdnA12 GLN 3 HB3 -0.10 -0.02 0.01 -0.04 2.02 1.87 1hdnA12 GLN 3 HG2 -0.06 -0.01 0.06 -0.04 2.40 2.35 1hdnA12 GLN 3 HG3 -0.11 0.00 -0.04 -0.04 2.39 2.20 1hdnA12 GLN 4 H -0.32 0.70 0.26 -0.55 8.47 8.57 1hdnA12 GLN 4 HE21 0.02 -0.03 -0.09 -0.04 6.97 6.83 1hdnA12 GLN 4 HE22 0.01 0.08 -0.07 -0.04 7.69 7.67 1hdnA12 GLN 4 HA -0.23 0.09 0.52 -0.75 4.36 3.99 1hdnA12 GLN 4 HB2 -0.56 -0.01 -0.10 -0.04 2.15 1.43 1hdnA12 GLN 4 HB3 -0.15 -0.00 -0.06 -0.04 2.02 1.77 1hdnA12 GLN 4 HG2 -0.08 0.05 0.13 -0.04 2.40 2.46 1hdnA12 GLN 4 HG3 0.04 -0.02 -0.03 -0.04 2.39 2.34 1hdnA12 GLU 5 H -0.06 0.20 0.09 -0.55 8.60 8.28 1hdnA12 GLU 5 HA -0.04 0.18 0.84 -0.75 4.29 4.51 1hdnA12 GLU 5 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.13 1hdnA12 GLU 5 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.87 1hdnA12 GLU 5 HG2 -0.03 0.00 -0.15 -0.04 2.34 2.12 1hdnA12 GLU 5 HG3 -0.04 -0.04 -0.15 -0.04 2.34 2.07 1hdnA12 VAL 6 H -0.01 0.78 0.33 -0.55 8.24 8.79 1hdnA12 VAL 6 HA 0.00 0.07 0.84 -0.75 4.13 4.28 1hdnA12 VAL 6 HB 0.01 -0.04 -0.11 -0.04 2.12 1.94 1hdnA12 VAL 6 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 1hdnA12 VAL 6 HG23 0.03 0.05 0.06 -0.04 0.95 1.04 1hdnA12 THR 7 H 0.01 0.13 0.12 -0.55 8.28 7.99 1hdnA12 THR 7 HA 0.00 0.15 0.79 -0.75 4.39 4.58 1hdnA12 THR 7 HB 0.00 0.07 -0.09 -0.04 4.32 4.26 1hdnA12 THR 7 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1hdnA12 ILE 8 H -0.00 0.28 0.03 -0.55 8.25 8.02 1hdnA12 ILE 8 HA 0.01 0.09 0.71 -0.75 4.18 4.24 1hdnA12 ILE 8 HB -0.01 0.12 -0.29 -0.04 1.89 1.67 1hdnA12 ILE 8 HG12 -0.01 0.14 -0.18 -0.04 1.49 1.39 1hdnA12 ILE 8 HG13 -0.03 -0.03 -0.34 -0.04 1.21 0.77 1hdnA12 ILE 8 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.71 1hdnA12 ILE 8 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.62 1hdnA12 THR 9 H 0.01 0.06 0.12 -0.55 8.28 7.92 1hdnA12 THR 9 HA 0.00 0.21 0.87 -0.75 4.39 4.72 1hdnA12 THR 9 HB 0.01 0.02 -0.06 -0.04 4.32 4.25 1hdnA12 THR 9 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1hdnA12 ALA 10 H 0.01 -0.05 0.08 -0.55 8.40 7.90 1hdnA12 ALA 10 HA 0.01 0.14 0.43 -0.75 4.34 4.16 1hdnA12 ALA 10 HB3 0.02 -0.04 0.08 -0.04 1.41 1.43 1hdnA12 PRO 11 HA -0.00 0.14 0.44 -0.51 4.44 4.51 1hdnA12 PRO 11 HB2 -0.00 -0.06 0.08 -0.04 2.28 2.26 1hdnA12 PRO 11 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 1hdnA12 PRO 11 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1hdnA12 PRO 11 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1hdnA12 PRO 11 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 1hdnA12 PRO 11 HD3 0.01 0.20 0.19 -0.04 3.65 4.00 1hdnA12 ASN 12 H 0.00 -0.01 -0.10 -0.55 8.53 7.88 1hdnA12 ASN 12 HD21 0.09 0.27 -0.38 -0.04 7.03 6.97 1hdnA12 ASN 12 HD22 0.15 -0.17 -0.06 -0.04 7.74 7.62 1hdnA12 ASN 12 HA -0.00 0.17 0.64 -0.75 4.76 4.81 1hdnA12 ASN 12 HB2 0.01 0.10 -0.09 -0.04 2.88 2.86 1hdnA12 ASN 12 HB3 -0.01 0.03 0.04 -0.04 2.79 2.81 1hdnA12 GLY 13 H 0.03 -0.17 -0.24 -0.55 8.43 7.50 1hdnA12 GLY 13 HA2 0.00 -0.13 0.27 -0.51 4.01 3.64 1hdnA12 GLY 13 HA3 -0.01 0.18 0.76 -0.51 4.01 4.43 1hdnA12 LEU 14 H 0.00 -0.05 0.11 -0.55 8.37 7.88 1hdnA12 LEU 14 HA -0.05 -0.13 0.43 -0.75 4.35 3.84 1hdnA12 LEU 14 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.51 1hdnA12 LEU 14 HB3 -0.13 0.18 0.01 -0.04 1.64 1.66 1hdnA12 LEU 14 HG -0.18 -0.03 -0.07 -0.04 1.64 1.33 1hdnA12 LEU 14 HD13 -0.10 0.02 0.01 -0.04 0.93 0.82 1hdnA12 LEU 14 HD23 -0.48 -0.00 -0.10 -0.04 0.89 0.27 1hdnA12 HIS 15 H 0.10 -0.09 0.08 -0.55 8.41 7.96 1hdnA12 HIS 15 HA -0.03 0.28 0.42 -0.75 4.63 4.54 1hdnA12 HIS 15 HB2 -0.01 -0.08 0.18 -0.04 3.26 3.31 1hdnA12 HIS 15 HB3 -0.01 0.06 0.08 -0.04 3.20 3.28 1hdnA12 HIS 15 HD2 -0.01 -0.19 0.06 -0.04 6.97 6.79 1hdnA12 HIS 15 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 1hdnA12 THR 16 H 0.12 0.17 0.16 -0.55 8.28 8.19 1hdnA12 THR 16 HA -0.01 0.10 0.29 -0.75 4.39 4.01 1hdnA12 THR 16 HB 0.03 0.02 0.09 -0.04 4.32 4.42 1hdnA12 THR 16 HG23 0.01 0.03 0.06 -0.04 1.22 1.27 1hdnA12 ARG 17 H 0.07 0.03 -0.44 -0.55 8.46 7.57 1hdnA12 ARG 17 HA 0.02 0.12 0.59 -0.75 4.34 4.31 1hdnA12 ARG 17 HB2 0.09 0.01 0.07 -0.04 1.90 2.03 1hdnA12 ARG 17 HB3 0.03 0.04 0.02 -0.04 1.80 1.86 1hdnA12 ARG 17 HG2 0.06 0.04 -0.04 -0.04 1.67 1.69 1hdnA12 ARG 17 HG3 0.12 -0.10 -0.08 -0.04 1.67 1.57 1hdnA12 ARG 17 HD2 0.15 -0.00 -0.00 -0.04 3.22 3.33 1hdnA12 ARG 17 HD3 0.08 0.03 -0.01 -0.04 3.22 3.28 1hdnA12 PRO 18 HA 0.03 0.05 0.55 -0.51 4.44 4.56 1hdnA12 PRO 18 HB2 -0.06 0.07 -0.02 -0.04 2.28 2.22 1hdnA12 PRO 18 HB3 -0.03 0.08 0.04 -0.04 2.02 2.08 1hdnA12 PRO 18 HG2 -0.38 0.10 -0.01 -0.04 2.03 1.70 1hdnA12 PRO 18 HG3 -0.40 0.01 -0.09 -0.04 2.03 1.51 1hdnA12 PRO 18 HD2 -0.88 -0.12 0.02 -0.04 3.68 2.65 1hdnA12 PRO 18 HD3 -0.39 0.15 -0.01 -0.04 3.65 3.36 1hdnA12 ALA 19 H -0.12 0.58 -0.20 -0.55 8.40 8.12 1hdnA12 ALA 19 HA -0.15 0.01 0.31 -0.75 4.34 3.76 1hdnA12 ALA 19 HB3 -0.08 0.03 0.00 -0.04 1.41 1.32 1hdnA12 ALA 20 H 0.01 0.62 -0.10 -0.55 8.40 8.38 1hdnA12 ALA 20 HA 0.04 -0.03 0.48 -0.75 4.34 4.08 1hdnA12 ALA 20 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1hdnA12 GLN 21 H 0.06 0.50 -0.15 -0.55 8.47 8.33 1hdnA12 GLN 21 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1hdnA12 GLN 21 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1hdnA12 GLN 21 HA 0.04 0.01 0.61 -0.75 4.36 4.26 1hdnA12 GLN 21 HB2 0.09 0.09 0.24 -0.04 2.15 2.53 1hdnA12 GLN 21 HB3 0.04 -0.05 0.07 -0.04 2.02 2.05 1hdnA12 GLN 21 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 1hdnA12 GLN 21 HG3 0.03 0.04 0.02 -0.04 2.39 2.44 1hdnA12 PHE 22 H 0.33 0.78 0.01 -0.55 8.34 8.91 1hdnA12 PHE 22 HA 0.03 -0.05 0.21 -0.75 4.62 4.06 1hdnA12 PHE 22 HB2 -0.00 0.17 0.22 -0.04 3.15 3.50 1hdnA12 PHE 22 HB3 0.02 -0.01 0.07 -0.04 3.06 3.10 1hdnA12 PHE 22 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 1hdnA12 PHE 22 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1hdnA12 PHE 22 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 1hdnA12 VAL 23 H 0.17 0.45 -0.08 -0.55 8.24 8.23 1hdnA12 VAL 23 HA 0.10 0.14 0.16 -0.75 4.13 3.77 1hdnA12 VAL 23 HB 0.06 0.09 0.10 -0.04 2.12 2.33 1hdnA12 VAL 23 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 1hdnA12 VAL 23 HG23 0.08 0.08 0.05 -0.04 0.95 1.11 1hdnA12 LYS 24 H 0.03 0.38 -0.31 -0.55 8.42 7.97 1hdnA12 LYS 24 HA -0.02 0.01 0.31 -0.75 4.32 3.87 1hdnA12 LYS 24 HB2 -0.01 0.14 0.24 -0.04 1.87 2.20 1hdnA12 LYS 24 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.73 1hdnA12 LYS 24 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 1hdnA12 LYS 24 HG3 0.01 0.15 0.11 -0.04 1.46 1.69 1hdnA12 LYS 24 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 1hdnA12 LYS 24 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1hdnA12 LYS 24 HE2 0.01 0.08 -0.08 -0.04 2.99 2.96 1hdnA12 LYS 24 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 1hdnA12 GLU 25 H -0.08 0.50 -0.01 -0.55 8.60 8.47 1hdnA12 GLU 25 HA -0.41 -0.03 0.28 -0.75 4.29 3.38 1hdnA12 GLU 25 HB2 -0.10 0.06 0.06 -0.04 2.09 2.07 1hdnA12 GLU 25 HB3 -0.15 0.06 0.12 -0.04 1.99 1.98 1hdnA12 GLU 25 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.30 1hdnA12 GLU 25 HG3 -0.86 -0.05 -0.03 -0.04 2.34 1.36 1hdnA12 ALA 26 H -0.07 0.63 -0.05 -0.55 8.40 8.37 1hdnA12 ALA 26 HA 0.26 -0.09 0.17 -0.75 4.34 3.92 1hdnA12 ALA 26 HB3 0.10 -0.00 -0.12 -0.04 1.41 1.35 1hdnA12 LYS 27 H -0.03 0.60 -0.13 -0.55 8.42 8.30 1hdnA12 LYS 27 HA 0.02 0.03 0.72 -0.75 4.32 4.34 1hdnA12 LYS 27 HB2 -0.03 0.11 0.17 -0.04 1.87 2.08 1hdnA12 LYS 27 HB3 -0.01 -0.10 -0.04 -0.04 1.79 1.60 1hdnA12 LYS 27 HG2 0.02 -0.00 0.15 -0.04 1.46 1.58 1hdnA12 LYS 27 HG3 0.02 0.08 0.07 -0.04 1.46 1.59 1hdnA12 LYS 27 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.55 1hdnA12 LYS 27 HD3 0.00 -0.05 0.03 -0.04 1.68 1.61 1hdnA12 LYS 27 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1hdnA12 LYS 27 HE3 0.02 -0.12 0.04 -0.04 2.99 2.89 1hdnA12 GLY 28 H -0.16 0.43 -0.04 -0.55 8.43 8.10 1hdnA12 GLY 28 HA2 -0.07 -0.04 0.50 -0.51 4.01 3.89 1hdnA12 GLY 28 HA3 -0.20 -0.07 0.32 -0.51 4.01 3.55 1hdnA12 PHE 29 H -0.38 0.44 0.04 -0.55 8.34 7.89 1hdnA12 PHE 29 HA -0.03 -0.14 0.41 -0.75 4.62 4.11 1hdnA12 PHE 29 HB2 -0.02 0.28 -0.02 -0.04 3.15 3.36 1hdnA12 PHE 29 HB3 -0.02 -0.24 -0.06 -0.04 3.06 2.70 1hdnA12 PHE 29 HD2 -0.05 -0.00 -0.10 -0.04 7.28 7.09 1hdnA12 PHE 29 HE2 -0.11 -0.01 -0.10 -0.04 7.38 7.12 1hdnA12 PHE 29 HZ -0.24 0.01 -0.11 -0.04 7.32 6.93 1hdnA12 THR 30 H 0.13 -0.13 0.17 -0.55 8.28 7.90 1hdnA12 THR 30 HA 0.06 0.28 0.55 -0.75 4.39 4.53 1hdnA12 THR 30 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 1hdnA12 THR 30 HG23 0.03 0.04 0.08 -0.04 1.22 1.33 1hdnA12 SER 31 H 0.04 -0.24 0.01 -0.55 8.46 7.73 1hdnA12 SER 31 HA 0.02 0.05 0.32 -0.75 4.49 4.13 1hdnA12 SER 31 HB2 -0.02 0.06 -0.23 -0.04 3.95 3.71 1hdnA12 SER 31 HB3 -0.02 0.08 -0.43 -0.04 3.93 3.52 1hdnA12 GLU 32 H 0.02 0.58 0.31 -0.55 8.60 8.96 1hdnA12 GLU 32 HA 0.05 0.20 0.82 -0.75 4.29 4.60 1hdnA12 GLU 32 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1hdnA12 GLU 32 HB3 0.02 -0.03 0.19 -0.04 1.99 2.14 1hdnA12 GLU 32 HG2 0.03 0.01 -0.02 -0.04 2.34 2.31 1hdnA12 GLU 32 HG3 0.03 -0.05 -0.18 -0.04 2.34 2.09 1hdnA12 ILE 33 H 0.05 0.12 0.10 -0.55 8.25 7.98 1hdnA12 ILE 33 HA 0.04 0.29 0.79 -0.75 4.18 4.54 1hdnA12 ILE 33 HB 0.10 -0.12 0.13 -0.04 1.89 1.97 1hdnA12 ILE 33 HG12 0.12 0.27 -0.17 -0.04 1.49 1.67 1hdnA12 ILE 33 HG13 0.22 -0.02 -0.08 -0.04 1.21 1.28 1hdnA12 ILE 33 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 1hdnA12 ILE 33 HD13 0.02 -0.02 -0.38 -0.04 0.88 0.47 1hdnA12 THR 34 H 0.02 0.69 0.29 -0.55 8.28 8.73 1hdnA12 THR 34 HA 0.03 0.17 0.59 -0.75 4.39 4.43 1hdnA12 THR 34 HB 0.00 -0.05 0.12 -0.04 4.32 4.36 1hdnA12 THR 34 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1hdnA12 VAL 35 H 0.03 0.79 0.30 -0.55 8.24 8.81 1hdnA12 VAL 35 HA 0.05 0.27 0.89 -0.75 4.13 4.58 1hdnA12 VAL 35 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 1hdnA12 VAL 35 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 1hdnA12 VAL 35 HG23 0.18 -0.01 -0.17 -0.04 0.95 0.91 1hdnA12 THR 36 H 0.01 0.70 0.17 -0.55 8.28 8.60 1hdnA12 THR 36 HA -0.01 0.23 0.80 -0.75 4.39 4.65 1hdnA12 THR 36 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 1hdnA12 THR 36 HG23 -0.01 -0.00 -0.59 -0.04 1.22 0.58 1hdnA12 SER 37 H -0.02 0.33 0.07 -0.55 8.46 8.29 1hdnA12 SER 37 HA -0.02 0.09 0.65 -0.75 4.49 4.47 1hdnA12 SER 37 HB2 -0.03 0.01 0.14 -0.04 3.95 4.03 1hdnA12 SER 37 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 1hdnA12 ASN 38 H -0.01 0.47 0.29 -0.55 8.53 8.72 1hdnA12 ASN 38 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1hdnA12 ASN 38 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 1hdnA12 ASN 38 HA -0.01 -0.11 0.39 -0.75 4.76 4.27 1hdnA12 ASN 38 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.84 1hdnA12 ASN 38 HB3 -0.01 0.08 0.14 -0.04 2.79 2.96 1hdnA12 GLY 39 H -0.01 0.09 -0.00 -0.55 8.43 7.96 1hdnA12 GLY 39 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1hdnA12 GLY 39 HA3 -0.01 0.09 0.29 -0.51 4.01 3.87 1hdnA12 LYS 40 H -0.01 0.70 -0.43 -0.55 8.42 8.12 1hdnA12 LYS 40 HA -0.01 0.00 0.73 -0.75 4.32 4.29 1hdnA12 LYS 40 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.92 1hdnA12 LYS 40 HB3 -0.02 0.14 0.14 -0.04 1.79 2.02 1hdnA12 LYS 40 HG2 -0.02 0.02 -0.18 -0.04 1.46 1.25 1hdnA12 LYS 40 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1hdnA12 LYS 40 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 1hdnA12 LYS 40 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 1hdnA12 LYS 40 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 1hdnA12 LYS 40 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1hdnA12 SER 41 H -0.01 0.15 0.10 -0.55 8.46 8.16 1hdnA12 SER 41 HA -0.00 0.04 0.41 -0.75 4.49 4.18 1hdnA12 SER 41 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 1hdnA12 SER 41 HB3 0.00 0.02 -0.17 -0.04 3.93 3.74 1hdnA12 ALA 42 H -0.00 0.31 0.21 -0.55 8.40 8.37 1hdnA12 ALA 42 HA -0.00 0.12 0.79 -0.75 4.34 4.49 1hdnA12 ALA 42 HB3 -0.02 0.16 0.23 -0.04 1.41 1.74 1hdnA12 SER 43 H 0.02 0.30 -0.05 -0.55 8.46 8.19 1hdnA12 SER 43 HA 0.05 0.22 1.08 -0.75 4.49 5.08 1hdnA12 SER 43 HB2 0.04 0.05 -0.14 -0.04 3.95 3.85 1hdnA12 SER 43 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 1hdnA12 ALA 44 H 0.08 0.69 0.28 -0.55 8.40 8.91 1hdnA12 ALA 44 HA 0.10 0.04 0.18 -0.75 4.34 3.91 1hdnA12 ALA 44 HB3 0.20 0.01 0.00 -0.04 1.41 1.58 1hdnA12 LYS 45 H 0.07 0.04 -0.32 -0.55 8.42 7.66 1hdnA12 LYS 45 HA 0.06 0.14 0.05 -0.75 4.32 3.82 1hdnA12 LYS 45 HB2 0.06 -0.08 0.01 -0.04 1.87 1.81 1hdnA12 LYS 45 HB3 0.05 0.07 0.08 -0.04 1.79 1.95 1hdnA12 LYS 45 HG2 0.07 0.14 -0.23 -0.04 1.46 1.40 1hdnA12 LYS 45 HG3 0.07 -0.22 0.07 -0.04 1.46 1.35 1hdnA12 LYS 45 HD2 0.07 0.16 0.21 -0.04 1.69 2.09 1hdnA12 LYS 45 HD3 0.05 -0.17 0.09 -0.04 1.68 1.61 1hdnA12 LYS 45 HE2 0.04 -0.17 0.07 -0.04 2.99 2.89 1hdnA12 LYS 45 HE3 0.05 0.01 0.13 -0.04 2.99 3.14 1hdnA12 SER 46 H 0.08 0.28 -0.30 -0.55 8.46 7.97 1hdnA12 SER 46 HA 0.07 0.14 0.28 -0.75 4.49 4.23 1hdnA12 SER 46 HB2 0.12 -0.05 0.13 -0.04 3.95 4.10 1hdnA12 SER 46 HB3 0.07 0.15 0.13 -0.04 3.93 4.25 1hdnA12 LEU 47 H 0.07 0.21 0.09 -0.55 8.37 8.20 1hdnA12 LEU 47 HA 0.05 0.10 0.47 -0.75 4.35 4.22 1hdnA12 LEU 47 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 1hdnA12 LEU 47 HB3 0.07 -0.04 0.12 -0.04 1.64 1.76 1hdnA12 LEU 47 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 1hdnA12 LEU 47 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1hdnA12 LEU 47 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1hdnA12 PHE 48 H 0.21 0.09 -0.09 -0.55 8.34 7.99 1hdnA12 PHE 48 HA 0.00 0.07 0.37 -0.75 4.62 4.30 1hdnA12 PHE 48 HB2 0.01 0.00 0.09 -0.04 3.15 3.21 1hdnA12 PHE 48 HB3 0.01 -0.05 0.05 -0.04 3.06 3.03 1hdnA12 PHE 48 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.16 1hdnA12 PHE 48 HE2 0.00 0.01 -0.04 -0.04 7.38 7.32 1hdnA12 PHE 48 HZ 0.00 0.01 -0.03 -0.04 7.32 7.27 1hdnA12 LYS 49 H 0.17 0.11 -0.22 -0.55 8.42 7.93 1hdnA12 LYS 49 HA -0.11 0.09 0.46 -0.75 4.32 4.01 1hdnA12 LYS 49 HB2 0.16 -0.06 0.09 -0.04 1.87 2.02 1hdnA12 LYS 49 HB3 0.07 0.21 0.13 -0.04 1.79 2.16 1hdnA12 LYS 49 HG2 0.01 -0.09 0.18 -0.04 1.46 1.52 1hdnA12 LYS 49 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 1hdnA12 LYS 49 HD2 0.08 0.00 0.00 -0.04 1.69 1.73 1hdnA12 LYS 49 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.63 1hdnA12 LYS 49 HE2 0.02 0.09 0.03 -0.04 2.99 3.09 1hdnA12 LYS 49 HE3 0.04 0.01 0.01 -0.04 2.99 3.02 1hdnA12 LEU 50 H 0.03 0.59 -0.05 -0.55 8.37 8.39 1hdnA12 LEU 50 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 1hdnA12 LEU 50 HB2 0.04 0.05 -0.02 -0.04 1.64 1.66 1hdnA12 LEU 50 HB3 0.01 -0.00 0.22 -0.04 1.64 1.82 1hdnA12 LEU 50 HG -0.07 0.03 -0.16 -0.04 1.64 1.40 1hdnA12 LEU 50 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.79 1hdnA12 LEU 50 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 1hdnA12 GLN 51 H -0.05 0.68 0.03 -0.55 8.47 8.58 1hdnA12 GLN 51 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.91 1hdnA12 GLN 51 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1hdnA12 GLN 51 HA -0.07 -0.01 -0.17 -0.75 4.36 3.36 1hdnA12 GLN 51 HB2 -0.06 0.08 0.05 -0.04 2.15 2.18 1hdnA12 GLN 51 HB3 -0.05 -0.02 -0.00 -0.04 2.02 1.90 1hdnA12 GLN 51 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 1hdnA12 GLN 51 HG3 -0.03 0.03 0.06 -0.04 2.39 2.41 1hdnA12 THR 52 H -0.14 0.24 -0.35 -0.55 8.28 7.48 1hdnA12 THR 52 HA -0.10 0.00 0.48 -0.75 4.39 4.01 1hdnA12 THR 52 HB -0.24 -0.00 0.10 -0.04 4.32 4.14 1hdnA12 THR 52 HG23 -0.13 0.03 -0.04 -0.04 1.22 1.04 1hdnA12 LEU 53 H -0.07 0.58 -0.18 -0.55 8.37 8.15 1hdnA12 LEU 53 HA -0.04 0.08 0.65 -0.75 4.35 4.29 1hdnA12 LEU 53 HB2 -0.04 0.04 0.20 -0.04 1.64 1.80 1hdnA12 LEU 53 HB3 -0.03 -0.11 0.15 -0.04 1.64 1.61 1hdnA12 LEU 53 HG -0.04 0.08 -0.22 -0.04 1.64 1.41 1hdnA12 LEU 53 HD13 -0.03 0.02 -0.25 -0.04 0.93 0.63 1hdnA12 LEU 53 HD23 -0.03 0.01 0.10 -0.04 0.89 0.94 1hdnA12 GLY 54 H -0.05 0.17 -0.10 -0.55 8.43 7.90 1hdnA12 GLY 54 HA2 -0.07 -0.02 0.24 -0.51 4.01 3.64 1hdnA12 GLY 54 HA3 -0.05 0.04 0.12 -0.51 4.01 3.61 1hdnA12 LEU 55 H -0.11 0.11 0.04 -0.55 8.37 7.86 1hdnA12 LEU 55 HA -0.06 0.07 0.26 -0.75 4.35 3.87 1hdnA12 LEU 55 HB2 -0.17 -0.02 0.12 -0.04 1.64 1.52 1hdnA12 LEU 55 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1hdnA12 LEU 55 HG -0.10 0.06 -0.10 -0.04 1.64 1.46 1hdnA12 LEU 55 HD13 -0.24 -0.01 0.01 -0.04 0.93 0.65 1hdnA12 LEU 55 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.53 1hdnA12 THR 56 H -0.04 0.28 0.26 -0.55 8.28 8.24 1hdnA12 THR 56 HA -0.02 0.03 0.78 -0.75 4.39 4.43 1hdnA12 THR 56 HB -0.03 0.03 -0.16 -0.04 4.32 4.12 1hdnA12 THR 56 HG23 -0.02 0.05 -0.01 -0.04 1.22 1.20 1hdnA12 GLN 57 H -0.01 0.23 0.05 -0.55 8.47 8.20 1hdnA12 GLN 57 HE21 -0.00 0.41 0.15 -0.04 6.97 7.49 1hdnA12 GLN 57 HE22 -0.00 -0.12 0.03 -0.04 7.69 7.56 1hdnA12 GLN 57 HA -0.01 0.06 0.24 -0.75 4.36 3.90 1hdnA12 GLN 57 HB2 -0.00 -0.03 -0.03 -0.04 2.15 2.05 1hdnA12 GLN 57 HB3 -0.00 0.22 -0.15 -0.04 2.02 2.05 1hdnA12 GLN 57 HG2 -0.01 0.13 -0.02 -0.04 2.40 2.47 1hdnA12 GLN 57 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.24 1hdnA12 GLY 58 H -0.00 0.25 0.13 -0.55 8.43 8.26 1hdnA12 GLY 58 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.85 1hdnA12 GLY 58 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1hdnA12 THR 59 H -0.01 0.48 -0.42 -0.55 8.28 7.78 1hdnA12 THR 59 HA -0.01 -0.03 0.53 -0.75 4.39 4.12 1hdnA12 THR 59 HB -0.02 0.03 0.13 -0.04 4.32 4.42 1hdnA12 THR 59 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1hdnA12 VAL 60 H -0.01 0.14 0.25 -0.55 8.24 8.08 1hdnA12 VAL 60 HA -0.01 0.11 0.76 -0.75 4.13 4.24 1hdnA12 VAL 60 HB -0.01 0.04 0.09 -0.04 2.12 2.21 1hdnA12 VAL 60 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.97 1hdnA12 VAL 60 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.60 1hdnA12 VAL 61 H -0.00 0.77 0.30 -0.55 8.24 8.75 1hdnA12 VAL 61 HA -0.01 0.28 0.87 -0.75 4.13 4.52 1hdnA12 VAL 61 HB -0.02 0.03 -0.18 -0.04 2.12 1.91 1hdnA12 VAL 61 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 1hdnA12 VAL 61 HG23 -0.00 -0.01 -0.42 -0.04 0.95 0.48 1hdnA12 THR 62 H -0.01 0.59 0.20 -0.55 8.28 8.51 1hdnA12 THR 62 HA -0.04 0.12 0.73 -0.75 4.39 4.45 1hdnA12 THR 62 HB -0.02 -0.07 0.09 -0.04 4.32 4.27 1hdnA12 THR 62 HG23 -0.06 -0.00 -0.20 -0.04 1.22 0.91 1hdnA12 ILE 63 H -0.05 0.76 0.30 -0.55 8.25 8.71 1hdnA12 ILE 63 HA 0.02 0.18 0.86 -0.75 4.18 4.49 1hdnA12 ILE 63 HB -0.04 0.01 0.23 -0.04 1.89 2.05 1hdnA12 ILE 63 HG12 0.04 0.08 -0.10 -0.04 1.49 1.48 1hdnA12 ILE 63 HG13 0.10 -0.02 -0.07 -0.04 1.21 1.18 1hdnA12 ILE 63 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1hdnA12 ILE 63 HD13 0.18 0.01 -0.14 -0.04 0.88 0.89 1hdnA12 SER 64 H -0.01 0.85 0.18 -0.55 8.46 8.93 1hdnA12 SER 64 HA -0.11 0.16 1.04 -0.75 4.49 4.83 1hdnA12 SER 64 HB2 -0.05 -0.06 -0.04 -0.04 3.95 3.76 1hdnA12 SER 64 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1hdnA12 ALA 65 H -0.05 0.81 0.27 -0.55 8.40 8.89 1hdnA12 ALA 65 HA -0.02 0.26 0.85 -0.75 4.34 4.68 1hdnA12 ALA 65 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.24 1hdnA12 GLU 66 H 0.00 0.65 0.12 -0.55 8.60 8.82 1hdnA12 GLU 66 HA 0.01 0.14 0.95 -0.75 4.29 4.64 1hdnA12 GLU 66 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1hdnA12 GLU 66 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 1hdnA12 GLU 66 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 1hdnA12 GLU 66 HG3 0.01 -0.09 0.20 -0.04 2.34 2.41 1hdnA12 GLY 67 H 0.00 0.44 0.12 -0.55 8.43 8.45 1hdnA12 GLY 67 HA2 0.00 0.11 0.23 -0.51 4.01 3.85 1hdnA12 GLY 67 HA3 -0.00 0.00 0.67 -0.51 4.01 4.18 1hdnA12 GLU 68 H -0.01 0.13 0.15 -0.55 8.60 8.33 1hdnA12 GLU 68 HA -0.02 0.18 0.37 -0.75 4.29 4.07 1hdnA12 GLU 68 HB2 -0.01 -0.10 0.17 -0.04 2.09 2.11 1hdnA12 GLU 68 HB3 -0.01 0.08 0.07 -0.04 1.99 2.08 1hdnA12 GLU 68 HG2 0.00 0.08 0.06 -0.04 2.34 2.44 1hdnA12 GLU 68 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 1hdnA12 ASP 69 H -0.06 0.03 0.02 -0.55 8.40 7.84 1hdnA12 ASP 69 HA -0.12 0.11 0.22 -0.75 4.63 4.09 1hdnA12 ASP 69 HB2 -0.40 0.08 -0.00 -0.04 2.71 2.35 1hdnA12 ASP 69 HB3 -0.58 -0.02 0.12 -0.04 2.70 2.19 1hdnA12 GLU 70 H -0.05 0.49 -0.84 -0.55 8.60 7.65 1hdnA12 GLU 70 HA -0.01 0.01 -0.00 -0.75 4.29 3.53 1hdnA12 GLU 70 HB2 0.10 -0.01 -0.02 -0.04 2.09 2.12 1hdnA12 GLU 70 HB3 0.01 0.20 0.11 -0.04 1.99 2.28 1hdnA12 GLU 70 HG2 -0.03 0.19 0.14 -0.04 2.34 2.60 1hdnA12 GLU 70 HG3 -0.04 -0.31 0.10 -0.04 2.34 2.06 1hdnA12 GLN 71 H -0.04 0.14 0.01 -0.55 8.47 8.03 1hdnA12 GLN 71 HE21 -0.09 0.00 0.04 -0.04 6.97 6.88 1hdnA12 GLN 71 HE22 -0.09 0.02 0.02 -0.04 7.69 7.59 1hdnA12 GLN 71 HA 0.11 0.11 0.47 -0.75 4.36 4.31 1hdnA12 GLN 71 HB2 -0.08 -0.04 0.16 -0.04 2.15 2.16 1hdnA12 GLN 71 HB3 -0.10 0.03 0.08 -0.04 2.02 1.98 1hdnA12 GLN 71 HG2 -0.44 0.04 0.00 -0.04 2.40 1.96 1hdnA12 GLN 71 HG3 -0.15 -0.01 0.04 -0.04 2.39 2.22 1hdnA12 LYS 72 H -0.08 0.08 -0.07 -0.55 8.42 7.81 1hdnA12 LYS 72 HA -0.03 0.01 0.17 -0.75 4.32 3.71 1hdnA12 LYS 72 HB2 -0.08 -0.01 0.09 -0.04 1.87 1.83 1hdnA12 LYS 72 HB3 -0.21 0.05 0.15 -0.04 1.79 1.74 1hdnA12 LYS 72 HG2 -0.09 0.02 -0.18 -0.04 1.46 1.17 1hdnA12 LYS 72 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 1hdnA12 LYS 72 HD2 -0.13 -0.06 -0.01 -0.04 1.69 1.45 1hdnA12 LYS 72 HD3 0.11 0.04 -0.04 -0.04 1.68 1.74 1hdnA12 LYS 72 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1hdnA12 LYS 72 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1hdnA12 ALA 73 H -0.34 0.74 -0.10 -0.55 8.40 8.15 1hdnA12 ALA 73 HA -0.60 -0.01 0.19 -0.75 4.34 3.17 1hdnA12 ALA 73 HB3 -0.54 0.01 -0.08 -0.04 1.41 0.76 1hdnA12 VAL 74 H -0.03 0.36 -0.23 -0.55 8.24 7.79 1hdnA12 VAL 74 HA -0.02 -0.03 0.08 -0.75 4.13 3.41 1hdnA12 VAL 74 HB 0.20 0.10 0.16 -0.04 2.12 2.53 1hdnA12 VAL 74 HG13 -0.13 -0.02 -0.08 -0.04 0.97 0.70 1hdnA12 VAL 74 HG23 -0.11 0.01 -0.10 -0.04 0.95 0.71 1hdnA12 GLU 75 H 0.08 0.67 -0.05 -0.55 8.60 8.75 1hdnA12 GLU 75 HA 0.07 -0.01 0.24 -0.75 4.29 3.84 1hdnA12 GLU 75 HB2 0.06 0.02 0.00 -0.04 2.09 2.13 1hdnA12 GLU 75 HB3 0.06 0.06 0.08 -0.04 1.99 2.14 1hdnA12 GLU 75 HG2 0.05 -0.02 -0.06 -0.04 2.34 2.27 1hdnA12 GLU 75 HG3 0.05 -0.01 0.01 -0.04 2.34 2.34 1hdnA12 HIS 76 H 0.13 0.70 -0.04 -0.55 8.41 8.66 1hdnA12 HIS 76 HA 0.02 -0.04 0.20 -0.75 4.63 4.05 1hdnA12 HIS 76 HB2 0.08 0.03 0.08 -0.04 3.26 3.41 1hdnA12 HIS 76 HB3 0.13 0.08 0.10 -0.04 3.20 3.47 1hdnA12 HIS 76 HD2 0.01 0.01 -0.17 -0.04 6.97 6.78 1hdnA12 HIS 76 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 1hdnA12 LEU 77 H 0.07 0.75 0.05 -0.55 8.37 8.70 1hdnA12 LEU 77 HA -0.26 -0.04 0.45 -0.75 4.35 3.74 1hdnA12 LEU 77 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 1hdnA12 LEU 77 HB3 -0.32 -0.06 0.02 -0.04 1.64 1.25 1hdnA12 LEU 77 HG 0.02 0.08 0.04 -0.04 1.64 1.74 1hdnA12 LEU 77 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1hdnA12 LEU 77 HD23 -0.85 -0.02 -0.01 -0.04 0.89 -0.03 1hdnA12 VAL 78 H 0.01 0.73 -0.03 -0.55 8.24 8.40 1hdnA12 VAL 78 HA 0.05 0.00 0.62 -0.75 4.13 4.05 1hdnA12 VAL 78 HB 0.03 0.14 0.09 -0.04 2.12 2.34 1hdnA12 VAL 78 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1hdnA12 VAL 78 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1hdnA12 LYS 79 H -0.01 0.73 0.06 -0.55 8.42 8.64 1hdnA12 LYS 79 HA -0.01 0.02 0.62 -0.75 4.32 4.19 1hdnA12 LYS 79 HB2 -0.07 0.05 0.08 -0.04 1.87 1.89 1hdnA12 LYS 79 HB3 -0.06 -0.05 -0.03 -0.04 1.79 1.61 1hdnA12 LYS 79 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1hdnA12 LYS 79 HG3 0.02 0.17 -0.01 -0.04 1.46 1.60 1hdnA12 LYS 79 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1hdnA12 LYS 79 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.53 1hdnA12 LYS 79 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1hdnA12 LYS 79 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1hdnA12 LEU 80 H -0.14 0.80 0.01 -0.55 8.37 8.50 1hdnA12 LEU 80 HA -0.08 -0.02 0.47 -0.75 4.35 3.96 1hdnA12 LEU 80 HB2 -0.20 0.14 0.17 -0.04 1.64 1.71 1hdnA12 LEU 80 HB3 -0.02 0.14 0.22 -0.04 1.64 1.94 1hdnA12 LEU 80 HG -0.06 -0.03 0.08 -0.04 1.64 1.58 1hdnA12 LEU 80 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.73 1hdnA12 LEU 80 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.99 1hdnA12 MET 81 H 0.06 0.46 -0.10 -0.55 8.47 8.35 1hdnA12 MET 81 HA 0.07 0.17 0.32 -0.75 4.52 4.33 1hdnA12 MET 81 HB2 0.06 0.17 0.22 -0.04 2.15 2.56 1hdnA12 MET 81 HB3 0.05 -0.08 0.05 -0.04 2.03 2.01 1hdnA12 MET 81 HG2 0.13 -0.08 0.08 -0.04 2.63 2.72 1hdnA12 MET 81 HG3 0.24 0.22 0.16 -0.04 2.56 3.13 1hdnA12 MET 81 HE3 0.20 -0.02 -0.08 -0.04 2.10 2.17 1hdnA12 ALA 82 H 0.02 0.59 -0.10 -0.55 8.40 8.36 1hdnA12 ALA 82 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 1hdnA12 ALA 82 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1hdnA12 GLU 83 H -0.00 0.42 -0.33 -0.55 8.60 8.14 1hdnA12 GLU 83 HA 0.01 0.11 0.79 -0.75 4.29 4.44 1hdnA12 GLU 83 HB2 -0.02 0.08 0.11 -0.04 2.09 2.23 1hdnA12 GLU 83 HB3 -0.00 -0.10 0.05 -0.04 1.99 1.90 1hdnA12 GLU 83 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1hdnA12 GLU 83 HG3 -0.01 0.07 -0.18 -0.04 2.34 2.17 1hdnA12 LEU 84 H 0.01 0.65 0.18 -0.55 8.37 8.67 1hdnA12 LEU 84 HA 0.03 0.08 0.91 -0.75 4.35 4.62 1hdnA12 LEU 84 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1hdnA12 LEU 84 HB3 -0.06 -0.13 -0.06 -0.04 1.64 1.35 1hdnA12 LEU 84 HG 0.01 0.03 -0.34 -0.04 1.64 1.29 1hdnA12 LEU 84 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1hdnA12 LEU 84 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1hdnA12 GLU 85 H 0.06 0.33 0.07 -0.55 8.60 8.52 1hdnA12 GLU 85 HA 0.02 0.17 0.67 -0.75 4.29 4.40 1hdnA12 GLU 85 HB2 0.04 0.09 0.07 -0.04 2.09 2.25 1hdnA12 GLU 85 HB3 0.04 -0.16 0.14 -0.04 1.99 1.97 1hdnA12 GLU 85 HG2 0.02 0.12 0.02 -0.04 2.34 2.46 1hdnA12 GLU 85 HG3 0.03 0.24 -0.18 -0.04 2.34 2.39