============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 21 0.840 -10.227 -5.785 -3.012 -99.200 -91.000 TYR 23 0.840 -14.854 -2.549 8.585 -99.200 -91.000 HIS 34 0.900 -0.686 10.123 3.952 -99.200 -91.000 PHE 47 1.000 1.385 -4.140 -1.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9sA16 GLY 1 HA2 0.01 -0.05 0.16 -0.51 4.01 3.61 2d9sA16 GLY 1 HA3 0.01 -0.04 0.17 -0.51 4.01 3.63 2d9sA16 SER 2 H 0.01 0.30 0.18 -0.55 8.46 8.40 2d9sA16 SER 2 HA 0.01 0.10 0.38 -0.75 4.49 4.22 2d9sA16 SER 2 HB2 0.01 -0.07 0.05 -0.04 3.95 3.90 2d9sA16 SER 2 HB3 0.01 0.20 -0.05 -0.04 3.93 4.04 2d9sA16 SER 3 H 0.01 0.18 0.06 -0.55 8.46 8.15 2d9sA16 SER 3 HA 0.01 0.10 0.50 -0.75 4.49 4.33 2d9sA16 SER 3 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2d9sA16 SER 3 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 2d9sA16 GLY 4 H 0.01 0.34 0.27 -0.55 8.43 8.51 2d9sA16 GLY 4 HA2 0.01 0.03 0.60 -0.51 4.01 4.14 2d9sA16 GLY 4 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2d9sA16 SER 5 H 0.01 0.12 0.16 -0.55 8.46 8.21 2d9sA16 SER 5 HA 0.01 0.19 0.77 -0.75 4.49 4.70 2d9sA16 SER 5 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 2d9sA16 SER 5 HB3 0.01 -0.02 0.14 -0.04 3.93 4.01 2d9sA16 SER 6 H 0.01 0.26 0.18 -0.55 8.46 8.36 2d9sA16 SER 6 HA 0.01 0.10 0.71 -0.75 4.49 4.56 2d9sA16 SER 6 HB2 0.00 -0.05 0.08 -0.04 3.95 3.95 2d9sA16 SER 6 HB3 0.01 0.13 -0.23 -0.04 3.93 3.80 2d9sA16 GLY 7 H 0.01 0.16 0.12 -0.55 8.43 8.17 2d9sA16 GLY 7 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 2d9sA16 GLY 7 HA3 0.01 0.15 0.45 -0.51 4.01 4.10 2d9sA16 GLN 8 H 0.01 0.12 -0.47 -0.55 8.47 7.59 2d9sA16 GLN 8 HA 0.01 0.14 0.72 -0.75 4.36 4.47 2d9sA16 GLN 8 HB2 0.01 0.18 -0.15 -0.04 2.15 2.15 2d9sA16 GLN 8 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2d9sA16 GLN 8 HG2 0.01 -0.25 -0.04 -0.04 2.40 2.09 2d9sA16 GLN 8 HG3 0.01 0.05 0.08 -0.04 2.39 2.48 2d9sA16 GLN 8 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 2d9sA16 GLN 8 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2d9sA16 LEU 9 H 0.01 0.28 0.04 -0.55 8.37 8.16 2d9sA16 LEU 9 HA 0.02 0.09 0.50 -0.75 4.35 4.20 2d9sA16 LEU 9 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 2d9sA16 LEU 9 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2d9sA16 LEU 9 HG 0.00 0.20 0.12 -0.04 1.64 1.92 2d9sA16 LEU 9 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2d9sA16 LEU 9 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 2d9sA16 SER 10 H 0.02 0.12 -0.24 -0.55 8.46 7.82 2d9sA16 SER 10 HA 0.05 0.08 0.36 -0.75 4.49 4.23 2d9sA16 SER 10 HB2 0.04 0.07 0.02 -0.04 3.95 4.04 2d9sA16 SER 10 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 2d9sA16 SER 11 H 0.02 0.28 -0.39 -0.55 8.46 7.82 2d9sA16 SER 11 HA 0.02 0.11 0.49 -0.75 4.49 4.36 2d9sA16 SER 11 HB2 0.02 0.11 0.06 -0.04 3.95 4.09 2d9sA16 SER 11 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 2d9sA16 GLU 12 H 0.03 0.26 -0.24 -0.55 8.60 8.10 2d9sA16 GLU 12 HA 0.03 0.11 0.52 -0.75 4.29 4.20 2d9sA16 GLU 12 HB2 0.02 0.10 0.14 -0.04 2.09 2.30 2d9sA16 GLU 12 HB3 0.02 0.02 0.07 -0.04 1.99 2.05 2d9sA16 GLU 12 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 2d9sA16 GLU 12 HG3 0.01 -0.02 0.00 -0.04 2.34 2.30 2d9sA16 ILE 13 H 0.05 0.33 -0.21 -0.55 8.25 7.87 2d9sA16 ILE 13 HA 0.08 0.05 0.32 -0.75 4.18 3.88 2d9sA16 ILE 13 HB 0.09 0.21 0.12 -0.04 1.89 2.27 2d9sA16 ILE 13 HG12 0.07 -0.01 -0.06 -0.04 1.49 1.45 2d9sA16 ILE 13 HG13 0.06 0.13 -0.00 -0.04 1.21 1.35 2d9sA16 ILE 13 HG23 0.23 -0.00 -0.10 -0.04 0.93 1.01 2d9sA16 ILE 13 HD13 0.11 -0.01 -0.05 -0.04 0.88 0.89 2d9sA16 GLU 14 H 0.04 0.25 -0.38 -0.55 8.60 7.97 2d9sA16 GLU 14 HA 0.03 0.02 0.32 -0.75 4.29 3.90 2d9sA16 GLU 14 HB2 0.02 0.22 0.08 -0.04 2.09 2.38 2d9sA16 GLU 14 HB3 0.01 -0.00 0.02 -0.04 1.99 1.98 2d9sA16 GLU 14 HG2 0.02 0.12 0.13 -0.04 2.34 2.57 2d9sA16 GLU 14 HG3 0.01 -0.01 0.06 -0.04 2.34 2.37 2d9sA16 ARG 15 H 0.04 0.24 -0.32 -0.55 8.46 7.86 2d9sA16 ARG 15 HA 0.03 0.07 0.51 -0.75 4.34 4.20 2d9sA16 ARG 15 HB2 0.04 0.09 0.12 -0.04 1.90 2.11 2d9sA16 ARG 15 HB3 0.04 0.01 0.00 -0.04 1.80 1.81 2d9sA16 ARG 15 HG2 0.02 0.00 0.01 -0.04 1.67 1.67 2d9sA16 ARG 15 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 2d9sA16 ARG 15 HD2 0.02 0.03 0.11 -0.04 3.22 3.34 2d9sA16 ARG 15 HD3 0.03 -0.08 0.06 -0.04 3.22 3.18 2d9sA16 LEU 16 H 0.08 0.37 -0.22 -0.55 8.37 8.06 2d9sA16 LEU 16 HA 0.22 0.06 0.48 -0.75 4.35 4.36 2d9sA16 LEU 16 HB2 0.12 0.10 0.14 -0.04 1.64 1.96 2d9sA16 LEU 16 HB3 0.25 -0.05 -0.03 -0.04 1.64 1.77 2d9sA16 LEU 16 HG 0.09 0.03 -0.01 -0.04 1.64 1.70 2d9sA16 LEU 16 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2d9sA16 LEU 16 HD23 0.08 0.00 -0.03 -0.04 0.89 0.90 2d9sA16 MET 17 H 0.09 0.48 -0.15 -0.55 8.47 8.33 2d9sA16 MET 17 HA 0.08 0.15 0.35 -0.75 4.52 4.35 2d9sA16 MET 17 HB2 0.03 0.16 0.16 -0.04 2.15 2.45 2d9sA16 MET 17 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.98 2d9sA16 MET 17 HG2 0.08 -0.04 -0.02 -0.04 2.63 2.61 2d9sA16 MET 17 HG3 0.10 0.12 -0.06 -0.04 2.56 2.67 2d9sA16 MET 17 HE3 -0.14 -0.03 -0.04 -0.04 2.10 1.85 2d9sA16 SER 18 H 0.02 0.34 -0.25 -0.55 8.46 8.03 2d9sA16 SER 18 HA -0.02 0.00 0.33 -0.75 4.49 4.05 2d9sA16 SER 18 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2d9sA16 SER 18 HB3 0.01 0.18 0.13 -0.04 3.93 4.21 2d9sA16 GLN 19 H -0.01 0.25 -0.34 -0.55 8.47 7.82 2d9sA16 GLN 19 HA -0.12 0.05 0.40 -0.75 4.36 3.93 2d9sA16 GLN 19 HB2 -0.10 0.06 0.13 -0.04 2.15 2.20 2d9sA16 GLN 19 HB3 -0.32 -0.02 0.12 -0.04 2.02 1.75 2d9sA16 GLN 19 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 2d9sA16 GLN 19 HG3 0.04 0.17 0.08 -0.04 2.39 2.64 2d9sA16 GLN 19 HE21 0.07 0.02 0.00 -0.04 6.97 7.02 2d9sA16 GLN 19 HE22 0.14 -0.03 -0.03 -0.04 7.69 7.73 2d9sA16 GLY 20 H -0.12 0.45 -0.61 -0.55 8.43 7.61 2d9sA16 GLY 20 HA2 -0.09 0.00 0.33 -0.51 4.01 3.75 2d9sA16 GLY 20 HA3 -0.18 0.06 0.79 -0.51 4.01 4.17 2d9sA16 TYR 21 H -0.19 0.30 -0.09 -0.55 8.29 7.76 2d9sA16 TYR 21 HA 0.03 0.15 0.71 -0.75 4.56 4.69 2d9sA16 TYR 21 HB2 0.03 -0.02 -0.08 -0.04 3.06 2.95 2d9sA16 TYR 21 HB3 0.03 -0.11 0.02 -0.04 2.98 2.88 2d9sA16 TYR 21 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.03 2d9sA16 TYR 21 HE2 0.02 0.07 -0.23 -0.04 6.85 6.67 2d9sA16 SER 22 H 0.15 0.10 0.19 -0.55 8.46 8.36 2d9sA16 SER 22 HA 0.10 0.18 0.55 -0.75 4.49 4.57 2d9sA16 SER 22 HB2 0.08 -0.20 0.10 -0.04 3.95 3.89 2d9sA16 SER 22 HB3 0.08 -0.04 0.13 -0.04 3.93 4.06 2d9sA16 TYR 23 H 0.20 0.22 0.16 -0.55 8.29 8.31 2d9sA16 TYR 23 HA 0.03 0.12 0.33 -0.75 4.56 4.29 2d9sA16 TYR 23 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 2d9sA16 TYR 23 HB3 0.02 -0.03 0.13 -0.04 2.98 3.05 2d9sA16 TYR 23 HD2 0.02 0.00 -0.01 -0.04 7.15 7.12 2d9sA16 TYR 23 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2d9sA16 GLN 24 H 0.08 0.10 -0.11 -0.55 8.47 7.99 2d9sA16 GLN 24 HA -0.18 0.09 0.38 -0.75 4.36 3.90 2d9sA16 GLN 24 HB2 0.01 -0.05 0.09 -0.04 2.15 2.17 2d9sA16 GLN 24 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.01 2d9sA16 GLN 24 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2d9sA16 GLN 24 HG3 0.03 0.06 0.03 -0.04 2.39 2.47 2d9sA16 GLN 24 HE21 -0.10 -0.04 -0.01 -0.04 6.97 6.78 2d9sA16 GLN 24 HE22 -0.04 0.04 -0.00 -0.04 7.69 7.65 2d9sA16 ASP 25 H 0.02 0.05 -0.24 -0.55 8.40 7.67 2d9sA16 ASP 25 HA -0.02 0.06 0.30 -0.75 4.63 4.22 2d9sA16 ASP 25 HB2 0.07 0.06 0.13 -0.04 2.71 2.94 2d9sA16 ASP 25 HB3 0.01 0.06 -0.02 -0.04 2.70 2.72 2d9sA16 ILE 26 H 0.03 0.63 -0.18 -0.55 8.25 8.17 2d9sA16 ILE 26 HA -0.04 0.02 0.28 -0.75 4.18 3.68 2d9sA16 ILE 26 HB 0.07 0.08 0.08 -0.04 1.89 2.07 2d9sA16 ILE 26 HG12 0.10 -0.03 -0.10 -0.04 1.49 1.41 2d9sA16 ILE 26 HG13 0.13 0.02 -0.16 -0.04 1.21 1.16 2d9sA16 ILE 26 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 2d9sA16 ILE 26 HD13 0.18 0.02 -0.36 -0.04 0.88 0.69 2d9sA16 GLN 27 H -0.16 0.58 -0.20 -0.55 8.47 8.14 2d9sA16 GLN 27 HA -0.10 -0.02 0.47 -0.75 4.36 3.95 2d9sA16 GLN 27 HB2 -0.29 0.12 0.19 -0.04 2.15 2.12 2d9sA16 GLN 27 HB3 -0.19 -0.05 0.03 -0.04 2.02 1.77 2d9sA16 GLN 27 HG2 -0.46 0.04 0.05 -0.04 2.40 2.00 2d9sA16 GLN 27 HG3 -0.93 -0.02 -0.01 -0.04 2.39 1.39 2d9sA16 GLN 27 HE21 -0.09 0.02 -0.02 -0.04 6.97 6.84 2d9sA16 GLN 27 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2d9sA16 LYS 28 H -0.10 0.75 0.04 -0.55 8.42 8.56 2d9sA16 LYS 28 HA -0.06 -0.03 0.35 -0.75 4.32 3.82 2d9sA16 LYS 28 HB2 -0.06 0.08 0.11 -0.04 1.87 1.96 2d9sA16 LYS 28 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.69 2d9sA16 LYS 28 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 2d9sA16 LYS 28 HG3 -0.07 0.00 0.07 -0.04 1.46 1.41 2d9sA16 LYS 28 HD2 -0.04 -0.06 -0.08 -0.04 1.69 1.47 2d9sA16 LYS 28 HD3 -0.04 -0.04 -0.32 -0.04 1.68 1.25 2d9sA16 LYS 28 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 2d9sA16 LYS 28 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 2d9sA16 ALA 29 H -0.08 0.57 -0.39 -0.55 8.40 7.96 2d9sA16 ALA 29 HA -0.11 0.03 0.40 -0.75 4.34 3.91 2d9sA16 ALA 29 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 2d9sA16 LEU 30 H -0.06 0.47 -0.10 -0.55 8.37 8.13 2d9sA16 LEU 30 HA -0.04 -0.02 0.25 -0.75 4.35 3.78 2d9sA16 LEU 30 HB2 -0.04 0.19 0.17 -0.04 1.64 1.93 2d9sA16 LEU 30 HB3 -0.02 -0.10 -0.06 -0.04 1.64 1.43 2d9sA16 LEU 30 HG -0.03 0.18 0.03 -0.04 1.64 1.77 2d9sA16 LEU 30 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2d9sA16 LEU 30 HD23 -0.02 -0.00 -0.23 -0.04 0.89 0.60 2d9sA16 VAL 31 H -0.04 0.58 -0.13 -0.55 8.24 8.09 2d9sA16 VAL 31 HA 0.00 -0.02 0.35 -0.75 4.13 3.71 2d9sA16 VAL 31 HB -0.04 0.16 0.14 -0.04 2.12 2.34 2d9sA16 VAL 31 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2d9sA16 VAL 31 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.88 2d9sA16 ILE 32 H -0.05 0.49 -0.20 -0.55 8.25 7.94 2d9sA16 ILE 32 HA -0.01 0.07 0.55 -0.75 4.18 4.03 2d9sA16 ILE 32 HB -0.10 0.12 0.13 -0.04 1.89 1.99 2d9sA16 ILE 32 HG12 -0.05 -0.04 0.01 -0.04 1.49 1.38 2d9sA16 ILE 32 HG13 -0.05 -0.03 0.03 -0.04 1.21 1.13 2d9sA16 ILE 32 HG23 -0.12 -0.02 0.01 -0.04 0.93 0.76 2d9sA16 ILE 32 HD13 -0.08 -0.01 -0.03 -0.04 0.88 0.72 2d9sA16 ALA 33 H -0.08 0.39 -0.23 -0.55 8.40 7.93 2d9sA16 ALA 33 HA -0.23 0.12 0.62 -0.75 4.34 4.10 2d9sA16 ALA 33 HB3 -0.09 -0.04 0.07 -0.04 1.41 1.31 2d9sA16 HIS 34 H 0.05 0.28 -0.61 -0.55 8.41 7.58 2d9sA16 HIS 34 HA -0.02 0.09 0.30 -0.75 4.63 4.24 2d9sA16 HIS 34 HB2 -0.02 0.06 0.09 -0.04 3.26 3.35 2d9sA16 HIS 34 HB3 -0.02 -0.03 0.17 -0.04 3.20 3.27 2d9sA16 HIS 34 HD2 -0.03 0.14 0.03 -0.04 6.97 7.06 2d9sA16 HIS 34 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 2d9sA16 ASN 35 H 0.03 0.64 -0.12 -0.55 8.53 8.53 2d9sA16 ASN 35 HA 0.00 -0.05 0.17 -0.75 4.76 4.14 2d9sA16 ASN 35 HB2 0.02 0.20 -0.03 -0.04 2.88 3.03 2d9sA16 ASN 35 HB3 0.01 -0.12 0.15 -0.04 2.79 2.78 2d9sA16 ASN 35 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 2d9sA16 ASN 35 HD22 0.00 0.00 -0.05 -0.04 7.74 7.65 2d9sA16 ASN 36 H 0.00 0.53 -0.76 -0.55 8.53 7.75 2d9sA16 ASN 36 HA -0.00 0.02 0.53 -0.75 4.76 4.55 2d9sA16 ASN 36 HB2 -0.00 0.20 0.13 -0.04 2.88 3.17 2d9sA16 ASN 36 HB3 -0.04 0.03 0.24 -0.04 2.79 2.98 2d9sA16 ASN 36 HD21 -0.01 0.14 0.06 -0.04 7.03 7.17 2d9sA16 ASN 36 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 2d9sA16 ILE 37 H -0.01 0.26 0.27 -0.55 8.25 8.23 2d9sA16 ILE 37 HA -0.02 0.09 0.35 -0.75 4.18 3.85 2d9sA16 ILE 37 HB -0.00 0.03 0.13 -0.04 1.89 2.01 2d9sA16 ILE 37 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.45 2d9sA16 ILE 37 HG13 0.00 0.04 -0.18 -0.04 1.21 1.03 2d9sA16 ILE 37 HG23 0.00 0.02 0.06 -0.04 0.93 0.97 2d9sA16 ILE 37 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 2d9sA16 GLU 38 H -0.01 0.10 -0.12 -0.55 8.60 8.02 2d9sA16 GLU 38 HA -0.01 0.13 0.41 -0.75 4.29 4.07 2d9sA16 GLU 38 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.08 2d9sA16 GLU 38 HB3 -0.01 0.09 0.01 -0.04 1.99 2.04 2d9sA16 GLU 38 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2d9sA16 GLU 38 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.26 2d9sA16 MET 39 H -0.03 0.04 -0.25 -0.55 8.47 7.67 2d9sA16 MET 39 HA -0.04 0.10 0.39 -0.75 4.52 4.22 2d9sA16 MET 39 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.14 2d9sA16 MET 39 HB3 -0.07 0.12 0.16 -0.04 2.03 2.21 2d9sA16 MET 39 HG2 -0.10 0.01 -0.07 -0.04 2.63 2.44 2d9sA16 MET 39 HG3 -0.06 -0.01 0.05 -0.04 2.56 2.49 2d9sA16 MET 39 HE3 -0.09 -0.00 0.00 -0.04 2.10 1.97 2d9sA16 ALA 40 H -0.06 0.56 -0.14 -0.55 8.40 8.22 2d9sA16 ALA 40 HA -0.10 0.03 0.24 -0.75 4.34 3.76 2d9sA16 ALA 40 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.23 2d9sA16 LYS 41 H -0.05 0.53 -0.31 -0.55 8.42 8.03 2d9sA16 LYS 41 HA -0.11 -0.02 0.32 -0.75 4.32 3.75 2d9sA16 LYS 41 HB2 -0.02 0.12 0.15 -0.04 1.87 2.08 2d9sA16 LYS 41 HB3 -0.01 -0.00 -0.06 -0.04 1.79 1.67 2d9sA16 LYS 41 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 2d9sA16 LYS 41 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 2d9sA16 LYS 41 HD2 -0.00 -0.09 -0.21 -0.04 1.69 1.35 2d9sA16 LYS 41 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2d9sA16 LYS 41 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.87 2d9sA16 LYS 41 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 2d9sA16 ASN 42 H -0.04 0.40 -0.33 -0.55 8.53 8.02 2d9sA16 ASN 42 HA -0.00 0.05 0.49 -0.75 4.76 4.53 2d9sA16 ASN 42 HB2 -0.03 0.16 0.19 -0.04 2.88 3.16 2d9sA16 ASN 42 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 2d9sA16 ASN 42 HD21 -0.02 0.37 0.07 -0.04 7.03 7.41 2d9sA16 ASN 42 HD22 -0.00 -0.08 -0.02 -0.04 7.74 7.59 2d9sA16 ILE 43 H -0.07 0.41 -0.14 -0.55 8.25 7.90 2d9sA16 ILE 43 HA -0.02 0.03 0.37 -0.75 4.18 3.81 2d9sA16 ILE 43 HB -0.14 0.07 0.18 -0.04 1.89 1.95 2d9sA16 ILE 43 HG12 -0.20 -0.02 -0.01 -0.04 1.49 1.22 2d9sA16 ILE 43 HG13 -0.12 0.21 -0.01 -0.04 1.21 1.26 2d9sA16 ILE 43 HG23 -0.34 -0.02 -0.07 -0.04 0.93 0.45 2d9sA16 ILE 43 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 2d9sA16 LEU 44 H -0.16 0.63 -0.04 -0.55 8.37 8.26 2d9sA16 LEU 44 HA -0.18 -0.14 0.30 -0.75 4.35 3.58 2d9sA16 LEU 44 HB2 -0.54 0.15 0.04 -0.04 1.64 1.25 2d9sA16 LEU 44 HB3 -1.40 -0.02 -0.08 -0.04 1.64 0.10 2d9sA16 LEU 44 HG -0.21 0.11 0.00 -0.04 1.64 1.50 2d9sA16 LEU 44 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 2d9sA16 LEU 44 HD23 -0.15 -0.02 -0.22 -0.04 0.89 0.46 2d9sA16 ARG 45 H -0.10 0.36 -0.44 -0.55 8.46 7.72 2d9sA16 ARG 45 HA 0.14 0.05 0.44 -0.75 4.34 4.21 2d9sA16 ARG 45 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 2d9sA16 ARG 45 HB3 0.03 0.04 0.11 -0.04 1.80 1.94 2d9sA16 ARG 45 HG2 0.06 0.01 -0.06 -0.04 1.67 1.64 2d9sA16 ARG 45 HG3 0.12 -0.01 0.06 -0.04 1.67 1.79 2d9sA16 ARG 45 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 2d9sA16 ARG 45 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 2d9sA16 GLU 46 H 0.09 0.37 -0.12 -0.55 8.60 8.40 2d9sA16 GLU 46 HA 0.03 0.11 0.74 -0.75 4.29 4.41 2d9sA16 GLU 46 HB2 0.21 0.09 0.13 -0.04 2.09 2.47 2d9sA16 GLU 46 HB3 0.07 -0.08 0.02 -0.04 1.99 1.96 2d9sA16 GLU 46 HG2 0.05 -0.00 -0.16 -0.04 2.34 2.19 2d9sA16 GLU 46 HG3 0.07 -0.06 -0.02 -0.04 2.34 2.28 2d9sA16 PHE 47 H 0.26 0.51 0.09 -0.55 8.34 8.65 2d9sA16 PHE 47 HA -0.00 0.10 0.81 -0.75 4.62 4.78 2d9sA16 PHE 47 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 2d9sA16 PHE 47 HB3 -0.01 -0.07 -0.02 -0.04 3.06 2.91 2d9sA16 PHE 47 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 2d9sA16 PHE 47 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2d9sA16 PHE 47 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2d9sA16 SER 48 H 0.15 0.02 0.09 -0.55 8.46 8.17 2d9sA16 SER 48 HA 0.11 0.02 0.48 -0.75 4.49 4.34 2d9sA16 SER 48 HB2 0.03 0.09 0.16 -0.04 3.95 4.19 2d9sA16 SER 48 HB3 0.18 -0.09 0.20 -0.04 3.93 4.17 2d9sA16 GLY 49 H 0.19 0.06 0.18 -0.55 8.43 8.32 2d9sA16 GLY 49 HA2 0.20 0.26 0.57 -0.51 4.01 4.52 2d9sA16 GLY 49 HA3 0.08 0.02 0.21 -0.51 4.01 3.81 2d9sA16 PRO 50 HA -0.32 0.10 0.49 -0.51 4.44 4.20 2d9sA16 PRO 50 HB2 -0.11 0.08 0.07 -0.04 2.28 2.28 2d9sA16 PRO 50 HB3 -0.21 0.13 0.20 -0.04 2.02 2.09 2d9sA16 PRO 50 HG2 -0.04 -0.04 0.10 -0.04 2.03 2.01 2d9sA16 PRO 50 HG3 -0.04 0.01 0.09 -0.04 2.03 2.05 2d9sA16 PRO 50 HD2 0.01 0.07 0.14 -0.04 3.68 3.87 2d9sA16 PRO 50 HD3 0.03 0.17 0.16 -0.04 3.65 3.96 2d9sA16 SER 51 H -0.07 0.59 0.34 -0.55 8.46 8.77 2d9sA16 SER 51 HA -0.01 -0.00 0.39 -0.75 4.49 4.12 2d9sA16 SER 51 HB2 0.00 -0.10 0.13 -0.04 3.95 3.94 2d9sA16 SER 51 HB3 0.01 -0.05 0.20 -0.04 3.93 4.06 2d9sA16 SER 52 H -0.07 0.22 -0.11 -0.55 8.46 7.96 2d9sA16 SER 52 HA -0.03 0.08 0.66 -0.75 4.49 4.45 2d9sA16 SER 52 HB2 -0.03 -0.05 0.02 -0.04 3.95 3.85 2d9sA16 SER 52 HB3 -0.02 0.02 -0.08 -0.04 3.93 3.81 2d9sA16 GLY 53 H -0.03 0.04 0.02 -0.55 8.43 7.91 2d9sA16 GLY 53 HA2 -0.05 0.19 0.29 -0.51 4.01 3.94 2d9sA16 GLY 53 HA3 -0.04 0.09 0.15 -0.51 4.01 3.70