============================================================================= 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 -8.503 -7.270 -0.764 -99.200 -91.000 TYR 23 0.840 -12.838 -1.768 9.880 -99.200 -91.000 HIS 34 0.900 -0.483 10.564 3.465 -99.200 -91.000 PHE 47 1.000 2.224 -3.888 -2.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9sA4 GLY 1 HA2 0.01 -0.06 0.14 -0.51 4.01 3.60 2d9sA4 GLY 1 HA3 0.01 -0.04 0.15 -0.51 4.01 3.62 2d9sA4 SER 2 H 0.01 0.03 0.05 -0.55 8.46 8.00 2d9sA4 SER 2 HA 0.01 0.11 0.54 -0.75 4.49 4.39 2d9sA4 SER 2 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2d9sA4 SER 2 HB3 0.01 -0.03 0.17 -0.04 3.93 4.03 2d9sA4 SER 3 H 0.01 0.17 0.19 -0.55 8.46 8.28 2d9sA4 SER 3 HA 0.01 0.16 0.79 -0.75 4.49 4.69 2d9sA4 SER 3 HB2 0.00 0.07 -0.05 -0.04 3.95 3.93 2d9sA4 SER 3 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 2d9sA4 GLY 4 H 0.01 0.08 0.10 -0.55 8.43 8.07 2d9sA4 GLY 4 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 2d9sA4 GLY 4 HA3 0.00 0.14 0.59 -0.51 4.01 4.24 2d9sA4 SER 5 H 0.01 0.12 0.13 -0.55 8.46 8.17 2d9sA4 SER 5 HA 0.01 0.02 0.32 -0.75 4.49 4.08 2d9sA4 SER 5 HB2 0.01 0.17 0.00 -0.04 3.95 4.09 2d9sA4 SER 5 HB3 0.01 -0.02 0.13 -0.04 3.93 4.00 2d9sA4 SER 6 H 0.01 -0.08 -0.36 -0.55 8.46 7.48 2d9sA4 SER 6 HA 0.01 0.15 0.60 -0.75 4.49 4.50 2d9sA4 SER 6 HB2 0.01 -0.07 -0.02 -0.04 3.95 3.82 2d9sA4 SER 6 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 2d9sA4 GLY 7 H 0.01 0.31 0.12 -0.55 8.43 8.32 2d9sA4 GLY 7 HA2 0.01 0.09 0.42 -0.51 4.01 4.01 2d9sA4 GLY 7 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 2d9sA4 GLN 8 H 0.01 0.13 0.13 -0.55 8.47 8.20 2d9sA4 GLN 8 HA 0.01 0.16 0.60 -0.75 4.36 4.39 2d9sA4 GLN 8 HB2 0.01 0.01 0.14 -0.04 2.15 2.28 2d9sA4 GLN 8 HB3 0.02 -0.11 0.12 -0.04 2.02 2.00 2d9sA4 GLN 8 HG2 0.01 0.05 0.10 -0.04 2.40 2.52 2d9sA4 GLN 8 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 2d9sA4 GLN 8 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 2d9sA4 GLN 8 HE22 0.01 0.04 0.03 -0.04 7.69 7.72 2d9sA4 LEU 9 H 0.02 0.21 0.19 -0.55 8.37 8.25 2d9sA4 LEU 9 HA 0.02 0.13 0.35 -0.75 4.35 4.09 2d9sA4 LEU 9 HB2 0.01 0.06 0.19 -0.04 1.64 1.86 2d9sA4 LEU 9 HB3 0.02 0.01 0.14 -0.04 1.64 1.76 2d9sA4 LEU 9 HG 0.01 -0.03 0.11 -0.04 1.64 1.69 2d9sA4 LEU 9 HD13 0.01 0.03 0.10 -0.04 0.93 1.02 2d9sA4 LEU 9 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2d9sA4 SER 10 H 0.02 0.07 -0.33 -0.55 8.46 7.68 2d9sA4 SER 10 HA 0.05 0.08 0.38 -0.75 4.49 4.25 2d9sA4 SER 10 HB2 0.03 0.07 -0.03 -0.04 3.95 3.98 2d9sA4 SER 10 HB3 0.03 0.05 0.08 -0.04 3.93 4.06 2d9sA4 SER 11 H 0.02 0.34 -0.31 -0.55 8.46 7.96 2d9sA4 SER 11 HA 0.02 0.06 0.42 -0.75 4.49 4.24 2d9sA4 SER 11 HB2 0.02 0.13 -0.04 -0.04 3.95 4.01 2d9sA4 SER 11 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 2d9sA4 GLU 12 H 0.03 0.39 -0.52 -0.55 8.60 7.96 2d9sA4 GLU 12 HA 0.03 0.19 0.77 -0.75 4.29 4.53 2d9sA4 GLU 12 HB2 0.03 0.09 0.13 -0.04 2.09 2.29 2d9sA4 GLU 12 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 2d9sA4 GLU 12 HG2 0.02 0.00 -0.18 -0.04 2.34 2.14 2d9sA4 GLU 12 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.23 2d9sA4 ILE 13 H 0.05 0.34 0.03 -0.55 8.25 8.11 2d9sA4 ILE 13 HA 0.07 0.08 0.40 -0.75 4.18 3.97 2d9sA4 ILE 13 HB 0.10 0.14 0.21 -0.04 1.89 2.30 2d9sA4 ILE 13 HG12 0.04 0.01 -0.02 -0.04 1.49 1.48 2d9sA4 ILE 13 HG13 0.05 0.12 0.05 -0.04 1.21 1.39 2d9sA4 ILE 13 HG23 0.22 -0.01 -0.08 -0.04 0.93 1.02 2d9sA4 ILE 13 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.90 2d9sA4 GLU 14 H 0.05 0.35 -0.11 -0.55 8.60 8.35 2d9sA4 GLU 14 HA 0.05 0.03 0.33 -0.75 4.29 3.94 2d9sA4 GLU 14 HB2 0.03 0.08 -0.02 -0.04 2.09 2.13 2d9sA4 GLU 14 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 2d9sA4 GLU 14 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2d9sA4 GLU 14 HG3 0.04 0.15 0.10 -0.04 2.34 2.58 2d9sA4 ARG 15 H 0.04 0.13 -0.75 -0.55 8.46 7.33 2d9sA4 ARG 15 HA 0.02 0.08 0.62 -0.75 4.34 4.30 2d9sA4 ARG 15 HB2 0.03 0.06 0.16 -0.04 1.90 2.11 2d9sA4 ARG 15 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 2d9sA4 ARG 15 HG2 0.01 -0.04 0.03 -0.04 1.67 1.64 2d9sA4 ARG 15 HG3 0.02 0.08 0.04 -0.04 1.67 1.77 2d9sA4 ARG 15 HD2 0.02 0.05 0.05 -0.04 3.22 3.30 2d9sA4 ARG 15 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 2d9sA4 LEU 16 H 0.07 0.44 -0.12 -0.55 8.37 8.20 2d9sA4 LEU 16 HA 0.11 0.11 0.53 -0.75 4.35 4.35 2d9sA4 LEU 16 HB2 0.11 0.05 0.19 -0.04 1.64 1.96 2d9sA4 LEU 16 HB3 0.26 -0.06 0.04 -0.04 1.64 1.84 2d9sA4 LEU 16 HG 0.08 0.03 0.01 -0.04 1.64 1.72 2d9sA4 LEU 16 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.81 2d9sA4 LEU 16 HD23 0.17 0.01 0.03 -0.04 0.89 1.06 2d9sA4 MET 17 H 0.07 0.41 -0.23 -0.55 8.47 8.17 2d9sA4 MET 17 HA 0.06 0.22 0.37 -0.75 4.52 4.42 2d9sA4 MET 17 HB2 0.04 0.17 0.10 -0.04 2.15 2.41 2d9sA4 MET 17 HB3 0.03 -0.04 0.02 -0.04 2.03 2.00 2d9sA4 MET 17 HG2 0.12 0.01 -0.02 -0.04 2.63 2.70 2d9sA4 MET 17 HG3 0.11 0.14 -0.06 -0.04 2.56 2.70 2d9sA4 MET 17 HE3 0.13 -0.04 -0.06 -0.04 2.10 2.09 2d9sA4 SER 18 H -0.01 0.28 -0.48 -0.55 8.46 7.71 2d9sA4 SER 18 HA -0.04 -0.01 0.33 -0.75 4.49 4.02 2d9sA4 SER 18 HB2 -0.03 0.21 0.08 -0.04 3.95 4.17 2d9sA4 SER 18 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.88 2d9sA4 GLN 19 H -0.17 0.40 -0.44 -0.55 8.47 7.72 2d9sA4 GLN 19 HA -0.21 0.08 0.56 -0.75 4.36 4.03 2d9sA4 GLN 19 HB2 -1.02 0.07 0.12 -0.04 2.15 1.29 2d9sA4 GLN 19 HB3 -0.61 -0.02 0.14 -0.04 2.02 1.49 2d9sA4 GLN 19 HG2 -0.06 0.06 0.10 -0.04 2.40 2.46 2d9sA4 GLN 19 HG3 0.04 0.04 0.08 -0.04 2.39 2.50 2d9sA4 GLN 19 HE21 -0.09 0.01 0.09 -0.04 6.97 6.94 2d9sA4 GLN 19 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.59 2d9sA4 GLY 20 H -0.22 0.49 -0.35 -0.55 8.43 7.80 2d9sA4 GLY 20 HA2 -0.08 0.02 0.25 -0.51 4.01 3.69 2d9sA4 GLY 20 HA3 -0.14 0.10 0.66 -0.51 4.01 4.12 2d9sA4 TYR 21 H -0.36 0.20 -0.08 -0.55 8.29 7.49 2d9sA4 TYR 21 HA 0.02 0.02 0.51 -0.75 4.56 4.35 2d9sA4 TYR 21 HB2 0.02 0.01 -0.09 -0.04 3.06 2.96 2d9sA4 TYR 21 HB3 0.01 -0.10 -0.04 -0.04 2.98 2.80 2d9sA4 TYR 21 HD2 0.02 -0.06 -0.09 -0.04 7.15 6.98 2d9sA4 TYR 21 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.63 2d9sA4 SER 22 H 0.14 0.10 0.19 -0.55 8.46 8.34 2d9sA4 SER 22 HA 0.10 0.20 0.57 -0.75 4.49 4.60 2d9sA4 SER 22 HB2 0.07 -0.09 0.11 -0.04 3.95 4.00 2d9sA4 SER 22 HB3 0.08 -0.06 0.10 -0.04 3.93 4.01 2d9sA4 TYR 23 H 0.19 0.23 0.15 -0.55 8.29 8.31 2d9sA4 TYR 23 HA 0.03 0.10 0.26 -0.75 4.56 4.20 2d9sA4 TYR 23 HB2 0.02 0.08 0.13 -0.04 3.06 3.25 2d9sA4 TYR 23 HB3 0.02 -0.01 0.12 -0.04 2.98 3.06 2d9sA4 TYR 23 HD2 0.01 0.01 -0.04 -0.04 7.15 7.10 2d9sA4 TYR 23 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2d9sA4 GLN 24 H 0.10 0.10 -0.24 -0.55 8.47 7.89 2d9sA4 GLN 24 HA -0.09 0.08 0.36 -0.75 4.36 3.95 2d9sA4 GLN 24 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 2d9sA4 GLN 24 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.02 2d9sA4 GLN 24 HG2 0.05 0.03 0.02 -0.04 2.40 2.46 2d9sA4 GLN 24 HG3 0.08 -0.06 0.05 -0.04 2.39 2.42 2d9sA4 GLN 24 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 2d9sA4 GLN 24 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 2d9sA4 ASP 25 H 0.01 0.15 -0.21 -0.55 8.40 7.80 2d9sA4 ASP 25 HA -0.06 0.06 0.40 -0.75 4.63 4.27 2d9sA4 ASP 25 HB2 0.03 -0.08 0.14 -0.04 2.71 2.76 2d9sA4 ASP 25 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 2d9sA4 ILE 26 H -0.02 0.48 -0.20 -0.55 8.25 7.97 2d9sA4 ILE 26 HA -0.07 0.08 0.28 -0.75 4.18 3.72 2d9sA4 ILE 26 HB -0.04 0.02 0.03 -0.04 1.89 1.86 2d9sA4 ILE 26 HG12 0.16 0.03 -0.14 -0.04 1.49 1.50 2d9sA4 ILE 26 HG13 0.12 0.06 -0.26 -0.04 1.21 1.09 2d9sA4 ILE 26 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2d9sA4 ILE 26 HD13 0.15 0.05 -0.24 -0.04 0.88 0.79 2d9sA4 GLN 27 H -0.26 0.62 -0.15 -0.55 8.47 8.15 2d9sA4 GLN 27 HA -0.20 -0.03 0.40 -0.75 4.36 3.77 2d9sA4 GLN 27 HB2 -0.31 0.11 0.19 -0.04 2.15 2.11 2d9sA4 GLN 27 HB3 -0.22 -0.05 0.02 -0.04 2.02 1.73 2d9sA4 GLN 27 HG2 -1.13 0.03 0.05 -0.04 2.40 1.31 2d9sA4 GLN 27 HG3 -1.06 -0.05 -0.04 -0.04 2.39 1.20 2d9sA4 GLN 27 HE21 -0.25 -0.01 -0.04 -0.04 6.97 6.64 2d9sA4 GLN 27 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.57 2d9sA4 LYS 28 H -0.12 0.67 -0.05 -0.55 8.42 8.37 2d9sA4 LYS 28 HA -0.07 -0.03 0.35 -0.75 4.32 3.81 2d9sA4 LYS 28 HB2 -0.09 0.15 0.19 -0.04 1.87 2.09 2d9sA4 LYS 28 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.63 2d9sA4 LYS 28 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 2d9sA4 LYS 28 HG3 -0.07 0.06 0.09 -0.04 1.46 1.50 2d9sA4 LYS 28 HD2 -0.05 -0.04 -0.17 -0.04 1.69 1.39 2d9sA4 LYS 28 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.57 2d9sA4 LYS 28 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 2d9sA4 LYS 28 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2d9sA4 ALA 29 H -0.11 0.52 -0.22 -0.55 8.40 8.05 2d9sA4 ALA 29 HA -0.11 0.01 0.39 -0.75 4.34 3.87 2d9sA4 ALA 29 HB3 -0.11 0.03 0.10 -0.04 1.41 1.40 2d9sA4 LEU 30 H -0.08 0.45 -0.26 -0.55 8.37 7.93 2d9sA4 LEU 30 HA -0.04 0.03 0.36 -0.75 4.35 3.95 2d9sA4 LEU 30 HB2 -0.06 0.14 0.19 -0.04 1.64 1.86 2d9sA4 LEU 30 HB3 -0.03 -0.08 -0.06 -0.04 1.64 1.43 2d9sA4 LEU 30 HG -0.05 0.16 -0.03 -0.04 1.64 1.68 2d9sA4 LEU 30 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2d9sA4 LEU 30 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 2d9sA4 VAL 31 H -0.05 0.65 0.06 -0.55 8.24 8.35 2d9sA4 VAL 31 HA 0.01 -0.02 0.35 -0.75 4.13 3.71 2d9sA4 VAL 31 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 2d9sA4 VAL 31 HG13 -0.04 0.04 0.03 -0.04 0.97 0.96 2d9sA4 VAL 31 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 2d9sA4 ILE 32 H -0.04 0.67 -0.15 -0.55 8.25 8.17 2d9sA4 ILE 32 HA 0.01 0.04 0.41 -0.75 4.18 3.89 2d9sA4 ILE 32 HB -0.09 0.10 0.09 -0.04 1.89 1.94 2d9sA4 ILE 32 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.38 2d9sA4 ILE 32 HG13 -0.05 0.01 0.07 -0.04 1.21 1.20 2d9sA4 ILE 32 HG23 -0.09 -0.02 0.01 -0.04 0.93 0.79 2d9sA4 ILE 32 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.67 2d9sA4 ALA 33 H -0.06 0.36 -0.46 -0.55 8.40 7.70 2d9sA4 ALA 33 HA -0.21 0.11 0.63 -0.75 4.34 4.11 2d9sA4 ALA 33 HB3 -0.08 -0.03 0.16 -0.04 1.41 1.43 2d9sA4 HIS 34 H 0.09 0.43 -0.54 -0.55 8.41 7.85 2d9sA4 HIS 34 HA -0.02 0.10 0.33 -0.75 4.63 4.29 2d9sA4 HIS 34 HB2 -0.02 0.06 0.11 -0.04 3.26 3.37 2d9sA4 HIS 34 HB3 -0.01 -0.05 0.20 -0.04 3.20 3.29 2d9sA4 HIS 34 HD2 -0.03 0.17 0.02 -0.04 6.97 7.09 2d9sA4 HIS 34 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.66 2d9sA4 ASN 35 H 0.03 0.65 -0.27 -0.55 8.53 8.39 2d9sA4 ASN 35 HA 0.00 -0.05 0.09 -0.75 4.76 4.05 2d9sA4 ASN 35 HB2 0.02 0.19 0.24 -0.04 2.88 3.29 2d9sA4 ASN 35 HB3 0.01 -0.11 0.13 -0.04 2.79 2.78 2d9sA4 ASN 35 HD21 0.01 0.03 -0.06 -0.04 7.03 6.98 2d9sA4 ASN 35 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.60 2d9sA4 ASN 36 H 0.00 0.53 -0.40 -0.55 8.53 8.12 2d9sA4 ASN 36 HA 0.00 0.00 0.46 -0.75 4.76 4.47 2d9sA4 ASN 36 HB2 -0.01 0.16 0.14 -0.04 2.88 3.13 2d9sA4 ASN 36 HB3 -0.04 0.07 0.26 -0.04 2.79 3.04 2d9sA4 ASN 36 HD21 -0.02 0.12 0.05 -0.04 7.03 7.15 2d9sA4 ASN 36 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2d9sA4 ILE 37 H -0.00 0.21 0.28 -0.55 8.25 8.19 2d9sA4 ILE 37 HA -0.01 0.11 0.38 -0.75 4.18 3.91 2d9sA4 ILE 37 HB 0.01 0.04 0.16 -0.04 1.89 2.05 2d9sA4 ILE 37 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.45 2d9sA4 ILE 37 HG13 0.01 0.05 -0.14 -0.04 1.21 1.09 2d9sA4 ILE 37 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 2d9sA4 ILE 37 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 2d9sA4 GLU 38 H -0.00 0.09 -0.07 -0.55 8.60 8.07 2d9sA4 GLU 38 HA 0.00 0.16 0.44 -0.75 4.29 4.14 2d9sA4 GLU 38 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.05 2d9sA4 GLU 38 HB3 0.00 0.12 0.02 -0.04 1.99 2.08 2d9sA4 GLU 38 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 2d9sA4 GLU 38 HG3 0.00 -0.10 0.07 -0.04 2.34 2.27 2d9sA4 MET 39 H -0.02 0.01 -0.30 -0.55 8.47 7.61 2d9sA4 MET 39 HA -0.02 0.12 0.46 -0.75 4.52 4.32 2d9sA4 MET 39 HB2 -0.04 -0.04 0.10 -0.04 2.15 2.13 2d9sA4 MET 39 HB3 -0.05 0.11 0.17 -0.04 2.03 2.22 2d9sA4 MET 39 HG2 -0.08 0.03 -0.05 -0.04 2.63 2.49 2d9sA4 MET 39 HG3 -0.05 -0.01 0.05 -0.04 2.56 2.51 2d9sA4 MET 39 HE3 -0.11 0.00 0.01 -0.04 2.10 1.96 2d9sA4 ALA 40 H -0.03 0.53 -0.09 -0.55 8.40 8.25 2d9sA4 ALA 40 HA -0.06 0.04 0.24 -0.75 4.34 3.81 2d9sA4 ALA 40 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.23 2d9sA4 LYS 41 H -0.01 0.44 -0.40 -0.55 8.42 7.89 2d9sA4 LYS 41 HA 0.01 0.00 0.35 -0.75 4.32 3.93 2d9sA4 LYS 41 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 2d9sA4 LYS 41 HB3 0.02 0.03 -0.09 -0.04 1.79 1.71 2d9sA4 LYS 41 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 2d9sA4 LYS 41 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 2d9sA4 LYS 41 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.54 2d9sA4 LYS 41 HD3 0.02 0.04 -0.03 -0.04 1.68 1.68 2d9sA4 LYS 41 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2d9sA4 LYS 41 HE3 0.02 -0.09 -0.07 -0.04 2.99 2.81 2d9sA4 ASN 42 H -0.00 0.35 -0.31 -0.55 8.53 8.02 2d9sA4 ASN 42 HA 0.03 0.06 0.34 -0.75 4.76 4.43 2d9sA4 ASN 42 HB2 0.00 0.13 0.16 -0.04 2.88 3.13 2d9sA4 ASN 42 HB3 0.03 -0.06 0.01 -0.04 2.79 2.72 2d9sA4 ASN 42 HD21 0.00 -0.07 0.01 -0.04 7.03 6.94 2d9sA4 ASN 42 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2d9sA4 ILE 43 H -0.02 0.37 -0.31 -0.55 8.25 7.74 2d9sA4 ILE 43 HA 0.06 0.01 0.43 -0.75 4.18 3.93 2d9sA4 ILE 43 HB -0.11 0.13 0.19 -0.04 1.89 2.06 2d9sA4 ILE 43 HG12 -0.11 -0.03 -0.01 -0.04 1.49 1.30 2d9sA4 ILE 43 HG13 -0.07 0.20 -0.03 -0.04 1.21 1.28 2d9sA4 ILE 43 HG23 -0.27 -0.03 -0.02 -0.04 0.93 0.57 2d9sA4 ILE 43 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.66 2d9sA4 LEU 44 H -0.07 0.50 -0.12 -0.55 8.37 8.14 2d9sA4 LEU 44 HA -0.25 -0.08 0.42 -0.75 4.35 3.69 2d9sA4 LEU 44 HB2 -0.09 0.14 0.15 -0.04 1.64 1.81 2d9sA4 LEU 44 HB3 -0.56 -0.03 0.19 -0.04 1.64 1.20 2d9sA4 LEU 44 HG -0.17 0.06 0.06 -0.04 1.64 1.55 2d9sA4 LEU 44 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 2d9sA4 LEU 44 HD23 -0.52 -0.03 -0.09 -0.04 0.89 0.21 2d9sA4 ARG 45 H 0.06 0.19 -0.95 -0.55 8.46 7.21 2d9sA4 ARG 45 HA 0.08 0.13 0.72 -0.75 4.34 4.51 2d9sA4 ARG 45 HB2 0.04 0.17 -0.17 -0.04 1.90 1.91 2d9sA4 ARG 45 HB3 0.04 0.03 0.03 -0.04 1.80 1.86 2d9sA4 ARG 45 HG2 0.03 -0.05 0.01 -0.04 1.67 1.61 2d9sA4 ARG 45 HG3 0.05 0.00 0.11 -0.04 1.67 1.79 2d9sA4 ARG 45 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.08 2d9sA4 ARG 45 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.14 2d9sA4 GLU 46 H 0.11 0.21 0.21 -0.55 8.60 8.58 2d9sA4 GLU 46 HA -0.05 0.16 0.80 -0.75 4.29 4.44 2d9sA4 GLU 46 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 2d9sA4 GLU 46 HB3 -0.15 -0.04 0.15 -0.04 1.99 1.91 2d9sA4 GLU 46 HG2 -0.00 0.11 -0.23 -0.04 2.34 2.17 2d9sA4 GLU 46 HG3 0.04 0.06 -0.08 -0.04 2.34 2.32 2d9sA4 PHE 47 H 0.16 0.16 0.07 -0.55 8.34 8.18 2d9sA4 PHE 47 HA -0.02 0.18 0.86 -0.75 4.62 4.88 2d9sA4 PHE 47 HB2 -0.07 0.10 0.22 -0.04 3.15 3.36 2d9sA4 PHE 47 HB3 -0.05 -0.04 0.10 -0.04 3.06 3.02 2d9sA4 PHE 47 HD2 -0.03 0.03 0.03 -0.04 7.28 7.27 2d9sA4 PHE 47 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 2d9sA4 PHE 47 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.22 2d9sA4 SER 48 H 0.11 0.11 0.10 -0.55 8.46 8.23 2d9sA4 SER 48 HA 0.07 0.04 0.42 -0.75 4.49 4.26 2d9sA4 SER 48 HB2 -0.14 -0.05 0.10 -0.04 3.95 3.83 2d9sA4 SER 48 HB3 -0.58 0.03 0.07 -0.04 3.93 3.42 2d9sA4 GLY 49 H 0.16 0.20 0.26 -0.55 8.43 8.50 2d9sA4 GLY 49 HA2 0.27 0.05 0.27 -0.51 4.01 4.09 2d9sA4 GLY 49 HA3 0.20 0.22 0.51 -0.51 4.01 4.43 2d9sA4 PRO 50 HA 0.03 0.09 0.50 -0.51 4.44 4.55 2d9sA4 PRO 50 HB2 0.01 0.01 0.20 -0.04 2.28 2.46 2d9sA4 PRO 50 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2d9sA4 PRO 50 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2d9sA4 PRO 50 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2d9sA4 PRO 50 HD2 0.07 0.17 0.10 -0.04 3.68 3.99 2d9sA4 PRO 50 HD3 0.05 0.13 0.17 -0.04 3.65 3.96 2d9sA4 SER 51 H 0.03 0.46 -0.67 -0.55 8.46 7.73 2d9sA4 SER 51 HA -0.01 0.04 0.30 -0.75 4.49 4.06 2d9sA4 SER 51 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.81 2d9sA4 SER 51 HB3 -0.06 0.02 0.00 -0.04 3.93 3.85 2d9sA4 SER 52 H -0.04 0.30 0.20 -0.55 8.46 8.38 2d9sA4 SER 52 HA -0.02 0.09 0.49 -0.75 4.49 4.29 2d9sA4 SER 52 HB2 -0.01 -0.13 0.10 -0.04 3.95 3.86 2d9sA4 SER 52 HB3 -0.01 0.20 -0.18 -0.04 3.93 3.90 2d9sA4 GLY 53 H -0.02 0.08 0.05 -0.55 8.43 8.00 2d9sA4 GLY 53 HA2 -0.02 0.03 0.18 -0.51 4.01 3.69 2d9sA4 GLY 53 HA3 -0.04 0.24 0.67 -0.51 4.01 4.37