============================================================================= 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. HIS 9 0.900 -19.470 0.832 -1.029 -99.200 -91.000 PHE 30 1.000 -23.744 5.693 -1.274 -99.200 -91.000 PHE 47 1.000 -7.926 0.708 14.212 -99.200 -91.000 TYR 55 0.840 11.098 5.461 21.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auuA4 MET 1 HA 0.01 0.21 0.21 -0.75 4.52 4.19 1auuA4 MET 1 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1auuA4 MET 1 HB3 0.01 -0.08 0.16 -0.04 2.03 2.07 1auuA4 MET 1 HG2 0.01 -0.02 -0.09 -0.04 2.63 2.49 1auuA4 MET 1 HG3 0.01 -0.03 0.01 -0.04 2.56 2.50 1auuA4 MET 1 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 1auuA4 LYS 2 H 0.00 0.22 0.15 -0.55 8.42 8.24 1auuA4 LYS 2 HA -0.00 0.40 0.50 -0.75 4.32 4.47 1auuA4 LYS 2 HB2 -0.00 -0.04 -0.00 -0.04 1.87 1.78 1auuA4 LYS 2 HB3 -0.00 -0.15 -0.09 -0.04 1.79 1.50 1auuA4 LYS 2 HG2 -0.00 0.21 -0.36 -0.04 1.46 1.26 1auuA4 LYS 2 HG3 -0.00 -0.00 -0.29 -0.04 1.46 1.13 1auuA4 LYS 2 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1auuA4 LYS 2 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1auuA4 LYS 2 HE2 -0.00 0.13 0.02 -0.04 2.99 3.10 1auuA4 LYS 2 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1auuA4 ILE 3 H -0.00 0.25 0.16 -0.55 8.25 8.10 1auuA4 ILE 3 HA 0.00 0.11 0.60 -0.75 4.18 4.14 1auuA4 ILE 3 HB -0.01 0.02 0.24 -0.04 1.89 2.10 1auuA4 ILE 3 HG12 -0.01 -0.03 -0.14 -0.04 1.49 1.27 1auuA4 ILE 3 HG13 0.00 -0.02 -0.16 -0.04 1.21 0.99 1auuA4 ILE 3 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 1auuA4 ILE 3 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1auuA4 LYS 4 H 0.00 0.46 0.56 -0.55 8.42 8.88 1auuA4 LYS 4 HA -0.00 0.04 0.54 -0.75 4.32 4.14 1auuA4 LYS 4 HB2 0.00 -0.07 0.01 -0.04 1.87 1.77 1auuA4 LYS 4 HB3 0.00 0.00 -0.08 -0.04 1.79 1.67 1auuA4 LYS 4 HG2 -0.00 0.01 0.09 -0.04 1.46 1.52 1auuA4 LYS 4 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1auuA4 LYS 4 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 1auuA4 LYS 4 HD3 -0.00 0.00 -0.25 -0.04 1.68 1.40 1auuA4 LYS 4 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1auuA4 LYS 4 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1auuA4 ARG 5 H -0.00 0.64 0.27 -0.55 8.46 8.81 1auuA4 ARG 5 HA -0.01 0.18 0.63 -0.75 4.34 4.39 1auuA4 ARG 5 HB2 -0.00 -0.05 -0.09 -0.04 1.90 1.72 1auuA4 ARG 5 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1auuA4 ARG 5 HG2 -0.01 0.01 0.17 -0.04 1.67 1.80 1auuA4 ARG 5 HG3 -0.00 0.09 -0.07 -0.04 1.67 1.64 1auuA4 ARG 5 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1auuA4 ARG 5 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1auuA4 ILE 6 H -0.01 0.26 0.14 -0.55 8.25 8.08 1auuA4 ILE 6 HA -0.01 0.09 1.02 -0.75 4.18 4.53 1auuA4 ILE 6 HB -0.02 0.01 0.07 -0.04 1.89 1.90 1auuA4 ILE 6 HG12 -0.03 0.06 -0.12 -0.04 1.49 1.35 1auuA4 ILE 6 HG13 -0.02 0.10 -0.58 -0.04 1.21 0.67 1auuA4 ILE 6 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1auuA4 ILE 6 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1auuA4 LEU 7 H -0.01 0.37 0.26 -0.55 8.37 8.44 1auuA4 LEU 7 HA -0.01 0.15 0.73 -0.75 4.35 4.46 1auuA4 LEU 7 HB2 -0.01 -0.03 -0.15 -0.04 1.64 1.41 1auuA4 LEU 7 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.54 1auuA4 LEU 7 HG -0.01 -0.14 -0.34 -0.04 1.64 1.11 1auuA4 LEU 7 HD13 -0.02 -0.02 -0.34 -0.04 0.93 0.51 1auuA4 LEU 7 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.76 1auuA4 ASN 8 H -0.00 0.71 0.34 -0.55 8.53 9.03 1auuA4 ASN 8 HA -0.01 0.18 0.39 -0.75 4.76 4.57 1auuA4 ASN 8 HB2 0.03 -0.06 0.24 -0.04 2.88 3.05 1auuA4 ASN 8 HB3 0.01 0.27 -0.08 -0.04 2.79 2.95 1auuA4 ASN 8 HD21 -0.00 0.14 -0.18 -0.04 7.03 6.95 1auuA4 ASN 8 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 1auuA4 HIS 9 H 0.11 0.20 0.17 -0.55 8.41 8.34 1auuA4 HIS 9 HA 0.05 0.15 0.45 -0.75 4.63 4.52 1auuA4 HIS 9 HB2 0.02 0.02 0.17 -0.04 3.26 3.43 1auuA4 HIS 9 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 1auuA4 HIS 9 HD2 0.12 -0.16 0.16 -0.04 6.97 7.04 1auuA4 HIS 9 HE1 0.12 0.03 0.00 -0.04 7.75 7.86 1auuA4 ASN 10 H 0.08 -0.05 -0.26 -0.55 8.53 7.76 1auuA4 ASN 10 HA 0.08 0.17 1.12 -0.75 4.76 5.38 1auuA4 ASN 10 HB2 0.03 0.04 -0.12 -0.04 2.88 2.78 1auuA4 ASN 10 HB3 0.04 0.02 -0.46 -0.04 2.79 2.35 1auuA4 ASN 10 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 1auuA4 ASN 10 HD22 0.03 0.07 -0.03 -0.04 7.74 7.77 1auuA4 ALA 11 H 0.03 -0.13 0.01 -0.55 8.40 7.75 1auuA4 ALA 11 HA 0.01 0.42 1.01 -0.75 4.34 5.02 1auuA4 ALA 11 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1auuA4 ILE 12 H 0.01 0.56 0.29 -0.55 8.25 8.56 1auuA4 ILE 12 HA -0.00 -0.22 0.76 -0.75 4.18 3.96 1auuA4 ILE 12 HB 0.02 0.04 -0.13 -0.04 1.89 1.78 1auuA4 ILE 12 HG12 -0.01 0.07 -0.04 -0.04 1.49 1.47 1auuA4 ILE 12 HG13 -0.01 -0.23 0.34 -0.04 1.21 1.27 1auuA4 ILE 12 HG23 0.01 0.07 -0.19 -0.04 0.93 0.78 1auuA4 ILE 12 HD13 0.01 0.02 -0.44 -0.04 0.88 0.43 1auuA4 VAL 13 H -0.00 0.28 -0.10 -0.55 8.24 7.87 1auuA4 VAL 13 HA 0.01 0.20 0.87 -0.75 4.13 4.46 1auuA4 VAL 13 HB 0.00 -0.13 0.14 -0.04 2.12 2.10 1auuA4 VAL 13 HG13 0.01 0.04 0.00 -0.04 0.97 0.98 1auuA4 VAL 13 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1auuA4 VAL 14 H 0.02 0.29 0.05 -0.55 8.24 8.05 1auuA4 VAL 14 HA 0.01 0.11 1.17 -0.75 4.13 4.66 1auuA4 VAL 14 HB 0.01 0.04 -0.20 -0.04 2.12 1.93 1auuA4 VAL 14 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1auuA4 VAL 14 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 1auuA4 LYS 15 H 0.01 0.39 0.25 -0.55 8.42 8.51 1auuA4 LYS 15 HA 0.01 0.11 0.97 -0.75 4.32 4.65 1auuA4 LYS 15 HB2 0.00 0.13 -0.02 -0.04 1.87 1.94 1auuA4 LYS 15 HB3 0.00 -0.06 0.00 -0.04 1.79 1.69 1auuA4 LYS 15 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.39 1auuA4 LYS 15 HG3 0.00 -0.09 0.20 -0.04 1.46 1.52 1auuA4 LYS 15 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 1auuA4 LYS 15 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1auuA4 LYS 15 HE2 0.00 0.09 -0.51 -0.04 2.99 2.53 1auuA4 LYS 15 HE3 -0.00 0.02 -0.16 -0.04 2.99 2.82 1auuA4 ASP 16 H 0.00 0.76 0.29 -0.55 8.40 8.91 1auuA4 ASP 16 HA 0.00 0.27 0.84 -0.75 4.63 4.99 1auuA4 ASP 16 HB2 0.00 -0.16 0.16 -0.04 2.71 2.67 1auuA4 ASP 16 HB3 0.01 0.07 -0.10 -0.04 2.70 2.63 1auuA4 GLN 17 H 0.00 0.14 0.14 -0.55 8.47 8.20 1auuA4 GLN 17 HA -0.00 0.10 0.38 -0.75 4.36 4.09 1auuA4 GLN 17 HB2 -0.00 -0.05 0.18 -0.04 2.15 2.24 1auuA4 GLN 17 HB3 -0.00 0.04 -0.05 -0.04 2.02 1.97 1auuA4 GLN 17 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.39 1auuA4 GLN 17 HG3 -0.00 0.04 0.06 -0.04 2.39 2.44 1auuA4 GLN 17 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1auuA4 GLN 17 HE22 0.00 0.04 0.02 -0.04 7.69 7.72 1auuA4 ASN 18 H -0.00 -0.01 -0.11 -0.55 8.53 7.86 1auuA4 ASN 18 HA -0.00 0.07 0.43 -0.75 4.76 4.50 1auuA4 ASN 18 HB2 -0.00 -0.07 0.09 -0.04 2.88 2.85 1auuA4 ASN 18 HB3 -0.00 0.05 -0.07 -0.04 2.79 2.73 1auuA4 ASN 18 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 1auuA4 ASN 18 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1auuA4 GLU 19 H 0.00 0.04 -0.17 -0.55 8.60 7.92 1auuA4 GLU 19 HA -0.00 0.12 0.30 -0.75 4.29 3.95 1auuA4 GLU 19 HB2 -0.00 0.10 -0.46 -0.04 2.09 1.68 1auuA4 GLU 19 HB3 0.00 -0.04 0.15 -0.04 1.99 2.05 1auuA4 GLU 19 HG2 -0.00 -0.14 0.18 -0.04 2.34 2.33 1auuA4 GLU 19 HG3 -0.00 0.13 0.23 -0.04 2.34 2.66 1auuA4 GLU 20 H 0.00 0.11 0.17 -0.55 8.60 8.34 1auuA4 GLU 20 HA 0.01 0.07 0.62 -0.75 4.29 4.23 1auuA4 GLU 20 HB2 0.01 -0.00 0.15 -0.04 2.09 2.20 1auuA4 GLU 20 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 1auuA4 GLU 20 HG2 0.01 0.11 0.11 -0.04 2.34 2.53 1auuA4 GLU 20 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 1auuA4 LYS 21 H 0.02 0.34 0.38 -0.55 8.42 8.61 1auuA4 LYS 21 HA 0.04 0.11 0.88 -0.75 4.32 4.60 1auuA4 LYS 21 HB2 0.02 -0.02 -0.21 -0.04 1.87 1.62 1auuA4 LYS 21 HB3 0.03 -0.09 -0.03 -0.04 1.79 1.66 1auuA4 LYS 21 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.44 1auuA4 LYS 21 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1auuA4 LYS 21 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 1auuA4 LYS 21 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 1auuA4 LYS 21 HE2 0.03 0.01 -0.17 -0.04 2.99 2.82 1auuA4 LYS 21 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.86 1auuA4 ILE 22 H 0.09 0.40 0.34 -0.55 8.25 8.53 1auuA4 ILE 22 HA 0.04 0.12 0.99 -0.75 4.18 4.57 1auuA4 ILE 22 HB 0.16 -0.01 0.13 -0.04 1.89 2.13 1auuA4 ILE 22 HG12 0.05 0.01 -0.57 -0.04 1.49 0.94 1auuA4 ILE 22 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.01 1auuA4 ILE 22 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1auuA4 ILE 22 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.80 1auuA4 LEU 23 H 0.04 0.81 0.38 -0.55 8.37 9.05 1auuA4 LEU 23 HA 0.08 0.27 1.05 -0.75 4.35 5.00 1auuA4 LEU 23 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1auuA4 LEU 23 HB3 0.03 -0.02 0.12 -0.04 1.64 1.74 1auuA4 LEU 23 HG 0.04 0.03 -0.11 -0.04 1.64 1.55 1auuA4 LEU 23 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1auuA4 LEU 23 HD23 0.03 0.00 -0.11 -0.04 0.89 0.78 1auuA4 LEU 24 H 0.09 0.78 0.31 -0.55 8.37 9.00 1auuA4 LEU 24 HA 0.02 0.17 0.90 -0.75 4.35 4.69 1auuA4 LEU 24 HB2 0.04 -0.00 0.20 -0.04 1.64 1.84 1auuA4 LEU 24 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 1auuA4 LEU 24 HG 0.02 0.08 -0.21 -0.04 1.64 1.49 1auuA4 LEU 24 HD13 -0.35 0.00 -0.09 -0.04 0.93 0.45 1auuA4 LEU 24 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.55 1auuA4 GLY 25 H 0.04 0.84 0.21 -0.55 8.43 8.97 1auuA4 GLY 25 HA2 0.04 0.10 0.99 -0.51 4.01 4.63 1auuA4 GLY 25 HA3 0.04 0.29 0.33 -0.51 4.01 4.16 1auuA4 ALA 26 H 0.02 0.21 0.11 -0.55 8.40 8.20 1auuA4 ALA 26 HA 0.02 -0.11 0.41 -0.75 4.34 3.90 1auuA4 ALA 26 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1auuA4 GLY 27 H 0.07 0.05 0.36 -0.55 8.43 8.36 1auuA4 GLY 27 HA2 0.12 -0.06 0.40 -0.51 4.01 3.96 1auuA4 GLY 27 HA3 0.04 0.16 0.75 -0.51 4.01 4.45 1auuA4 ILE 28 H 0.09 0.63 0.25 -0.55 8.25 8.67 1auuA4 ILE 28 HA 0.08 0.06 0.33 -0.75 4.18 3.90 1auuA4 ILE 28 HB 0.06 0.10 0.22 -0.04 1.89 2.22 1auuA4 ILE 28 HG12 0.04 -0.04 -0.11 -0.04 1.49 1.34 1auuA4 ILE 28 HG13 0.05 -0.00 -0.07 -0.04 1.21 1.15 1auuA4 ILE 28 HG23 0.05 -0.05 -0.28 -0.04 0.93 0.60 1auuA4 ILE 28 HD13 0.04 0.04 -0.33 -0.04 0.88 0.59 1auuA4 ALA 29 H 0.13 0.26 -0.20 -0.55 8.40 8.05 1auuA4 ALA 29 HA 0.02 -0.00 0.23 -0.75 4.34 3.83 1auuA4 ALA 29 HB3 -0.03 -0.04 0.03 -0.04 1.41 1.33 1auuA4 PHE 30 H 0.38 0.06 -0.39 -0.55 8.34 7.84 1auuA4 PHE 30 HA 0.10 -0.06 0.47 -0.75 4.62 4.38 1auuA4 PHE 30 HB2 0.28 -0.12 0.13 -0.04 3.15 3.40 1auuA4 PHE 30 HB3 0.09 0.21 0.12 -0.04 3.06 3.43 1auuA4 PHE 30 HD2 0.15 0.02 -0.07 -0.04 7.28 7.34 1auuA4 PHE 30 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 1auuA4 PHE 30 HZ 0.02 -0.01 0.01 -0.04 7.32 7.31 1auuA4 ASN 31 H -0.77 0.04 0.21 -0.55 8.53 7.47 1auuA4 ASN 31 HA -0.27 -0.07 0.34 -0.75 4.76 4.01 1auuA4 ASN 31 HB2 0.12 -0.10 -0.28 -0.04 2.88 2.58 1auuA4 ASN 31 HB3 0.05 0.22 0.31 -0.04 2.79 3.34 1auuA4 ASN 31 HD21 -0.04 -0.03 0.04 -0.04 7.03 6.96 1auuA4 ASN 31 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1auuA4 LYS 32 H -0.14 0.17 0.02 -0.55 8.42 7.92 1auuA4 LYS 32 HA -0.04 0.04 0.56 -0.75 4.32 4.13 1auuA4 LYS 32 HB2 -0.00 0.35 -0.33 -0.04 1.87 1.84 1auuA4 LYS 32 HB3 -0.02 -0.11 -0.12 -0.04 1.79 1.50 1auuA4 LYS 32 HG2 -0.00 -0.05 -0.09 -0.04 1.46 1.28 1auuA4 LYS 32 HG3 -0.01 0.12 0.21 -0.04 1.46 1.74 1auuA4 LYS 32 HD2 0.02 0.19 -0.07 -0.04 1.69 1.80 1auuA4 LYS 32 HD3 0.02 -0.34 0.11 -0.04 1.68 1.43 1auuA4 LYS 32 HE2 0.02 -0.11 0.12 -0.04 2.99 2.97 1auuA4 LYS 32 HE3 0.02 0.20 -0.27 -0.04 2.99 2.90 1auuA4 LYS 33 H -0.03 0.22 0.15 -0.55 8.42 8.20 1auuA4 LYS 33 HA -0.04 0.14 0.61 -0.75 4.32 4.27 1auuA4 LYS 33 HB2 -0.05 -0.04 -0.27 -0.04 1.87 1.48 1auuA4 LYS 33 HB3 -0.03 0.10 -0.03 -0.04 1.79 1.79 1auuA4 LYS 33 HG2 -0.05 0.01 0.21 -0.04 1.46 1.59 1auuA4 LYS 33 HG3 -0.05 0.01 0.02 -0.04 1.46 1.39 1auuA4 LYS 33 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1auuA4 LYS 33 HD3 -0.03 -0.03 0.10 -0.04 1.68 1.68 1auuA4 LYS 33 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 1auuA4 LYS 33 HE3 -0.03 0.00 0.03 -0.04 2.99 2.95 1auuA4 LYS 34 H -0.03 0.11 0.13 -0.55 8.42 8.09 1auuA4 LYS 34 HA -0.01 0.15 0.51 -0.75 4.32 4.21 1auuA4 LYS 34 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 1auuA4 LYS 34 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 1auuA4 LYS 34 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1auuA4 LYS 34 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1auuA4 LYS 34 HD2 -0.01 0.15 -0.03 -0.04 1.69 1.75 1auuA4 LYS 34 HD3 -0.01 -0.09 -0.00 -0.04 1.68 1.53 1auuA4 LYS 34 HE2 -0.01 0.14 0.10 -0.04 2.99 3.19 1auuA4 LYS 34 HE3 -0.01 -0.10 0.04 -0.04 2.99 2.89 1auuA4 ASN 35 H -0.01 0.40 0.31 -0.55 8.53 8.67 1auuA4 ASN 35 HA -0.01 -0.02 0.32 -0.75 4.76 4.30 1auuA4 ASN 35 HB2 -0.01 -0.00 -0.45 -0.04 2.88 2.38 1auuA4 ASN 35 HB3 -0.01 0.02 0.17 -0.04 2.79 2.93 1auuA4 ASN 35 HD21 -0.01 0.01 0.15 -0.04 7.03 7.14 1auuA4 ASN 35 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 1auuA4 ASP 36 H -0.01 0.37 -0.27 -0.55 8.40 7.94 1auuA4 ASP 36 HA -0.01 0.11 0.71 -0.75 4.63 4.68 1auuA4 ASP 36 HB2 -0.02 0.00 0.18 -0.04 2.71 2.83 1auuA4 ASP 36 HB3 -0.02 0.11 0.06 -0.04 2.70 2.82 1auuA4 ILE 37 H -0.00 0.07 0.15 -0.55 8.25 7.91 1auuA4 ILE 37 HA 0.00 0.36 0.50 -0.75 4.18 4.29 1auuA4 ILE 37 HB 0.00 -0.06 0.02 -0.04 1.89 1.81 1auuA4 ILE 37 HG12 -0.00 -0.07 0.10 -0.04 1.49 1.47 1auuA4 ILE 37 HG13 -0.00 -0.03 0.01 -0.04 1.21 1.16 1auuA4 ILE 37 HG23 0.00 0.06 -0.01 -0.04 0.93 0.94 1auuA4 ILE 37 HD13 -0.00 0.02 -0.18 -0.04 0.88 0.68 1auuA4 VAL 38 H 0.01 0.50 0.25 -0.55 8.24 8.45 1auuA4 VAL 38 HA 0.01 0.08 0.51 -0.75 4.13 3.97 1auuA4 VAL 38 HB 0.01 0.00 -0.04 -0.04 2.12 2.06 1auuA4 VAL 38 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 1auuA4 VAL 38 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1auuA4 ASP 39 H 0.02 0.21 0.14 -0.55 8.40 8.22 1auuA4 ASP 39 HA 0.02 0.12 0.47 -0.75 4.63 4.48 1auuA4 ASP 39 HB2 0.02 0.16 0.15 -0.04 2.71 3.00 1auuA4 ASP 39 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 1auuA4 PRO 40 HA 0.02 0.11 0.41 -0.51 4.44 4.47 1auuA4 PRO 40 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1auuA4 PRO 40 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1auuA4 PRO 40 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 1auuA4 PRO 40 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1auuA4 PRO 40 HD2 0.01 0.04 0.25 -0.04 3.68 3.95 1auuA4 PRO 40 HD3 0.01 0.32 0.28 -0.04 3.65 4.22 1auuA4 SER 41 H 0.02 0.13 -0.08 -0.55 8.46 7.98 1auuA4 SER 41 HA 0.02 0.10 0.35 -0.75 4.49 4.20 1auuA4 SER 41 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1auuA4 SER 41 HB3 0.02 0.04 -0.08 -0.04 3.93 3.87 1auuA4 LYS 42 H 0.03 -0.00 -0.65 -0.55 8.42 7.24 1auuA4 LYS 42 HA 0.03 0.10 0.40 -0.75 4.32 4.10 1auuA4 LYS 42 HB2 0.04 0.10 -0.01 -0.04 1.87 1.96 1auuA4 LYS 42 HB3 0.05 -0.08 -0.16 -0.04 1.79 1.56 1auuA4 LYS 42 HG2 0.05 -0.03 -0.20 -0.04 1.46 1.24 1auuA4 LYS 42 HG3 0.05 -0.04 -0.07 -0.04 1.46 1.36 1auuA4 LYS 42 HD2 0.10 0.23 -0.09 -0.04 1.69 1.89 1auuA4 LYS 42 HD3 0.08 -0.15 -0.63 -0.04 1.68 0.94 1auuA4 LYS 42 HE2 0.08 -0.10 -0.09 -0.04 2.99 2.84 1auuA4 LYS 42 HE3 0.14 0.07 -0.06 -0.04 2.99 3.10 1auuA4 ILE 43 H 0.03 0.14 -0.33 -0.55 8.25 7.54 1auuA4 ILE 43 HA 0.04 -0.14 0.26 -0.75 4.18 3.58 1auuA4 ILE 43 HB 0.02 0.20 0.19 -0.04 1.89 2.27 1auuA4 ILE 43 HG12 0.03 -0.09 -0.11 -0.04 1.49 1.28 1auuA4 ILE 43 HG13 0.03 0.35 -0.10 -0.04 1.21 1.44 1auuA4 ILE 43 HG23 0.03 -0.04 -0.24 -0.04 0.93 0.64 1auuA4 ILE 43 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1auuA4 GLU 44 H 0.04 0.03 0.14 -0.55 8.60 8.26 1auuA4 GLU 44 HA 0.03 0.19 0.84 -0.75 4.29 4.60 1auuA4 GLU 44 HB2 0.04 0.18 0.48 -0.04 2.09 2.75 1auuA4 GLU 44 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 1auuA4 GLU 44 HG2 0.03 0.11 -0.08 -0.04 2.34 2.36 1auuA4 GLU 44 HG3 0.03 0.14 0.08 -0.04 2.34 2.55 1auuA4 LYS 45 H 0.07 0.04 0.12 -0.55 8.42 8.10 1auuA4 LYS 45 HA 0.10 0.15 0.78 -0.75 4.32 4.60 1auuA4 LYS 45 HB2 0.13 0.04 0.16 -0.04 1.87 2.16 1auuA4 LYS 45 HB3 0.42 -0.02 -0.03 -0.04 1.79 2.11 1auuA4 LYS 45 HG2 0.10 0.22 -0.30 -0.04 1.46 1.44 1auuA4 LYS 45 HG3 0.13 -0.07 -0.04 -0.04 1.46 1.44 1auuA4 LYS 45 HD2 0.37 -0.05 0.01 -0.04 1.69 1.98 1auuA4 LYS 45 HD3 0.14 -0.01 0.15 -0.04 1.68 1.93 1auuA4 LYS 45 HE2 0.09 -0.04 0.02 -0.04 2.99 3.02 1auuA4 LYS 45 HE3 0.09 -0.04 0.04 -0.04 2.99 3.03 1auuA4 THR 46 H 0.04 0.22 0.11 -0.55 8.28 8.10 1auuA4 THR 46 HA 0.12 0.25 1.04 -0.75 4.39 5.05 1auuA4 THR 46 HB -0.03 -0.00 0.12 -0.04 4.32 4.38 1auuA4 THR 46 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1auuA4 PHE 47 H 0.24 0.64 0.36 -0.55 8.34 9.03 1auuA4 PHE 47 HA 0.00 0.17 0.95 -0.75 4.62 4.99 1auuA4 PHE 47 HB2 0.00 0.00 0.09 -0.04 3.15 3.21 1auuA4 PHE 47 HB3 0.00 0.01 -0.09 -0.04 3.06 2.94 1auuA4 PHE 47 HD2 0.00 -0.03 -0.30 -0.04 7.28 6.91 1auuA4 PHE 47 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 1auuA4 PHE 47 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1auuA4 ILE 48 H -0.01 0.23 0.14 -0.55 8.25 8.06 1auuA4 ILE 48 HA 0.05 0.18 0.94 -0.75 4.18 4.59 1auuA4 ILE 48 HB -0.01 0.02 -0.12 -0.04 1.89 1.75 1auuA4 ILE 48 HG12 0.01 -0.03 -0.48 -0.04 1.49 0.95 1auuA4 ILE 48 HG13 -0.04 0.01 -0.11 -0.04 1.21 1.03 1auuA4 ILE 48 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 1auuA4 ILE 48 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1auuA4 ARG 49 H 0.03 0.23 0.04 -0.55 8.46 8.21 1auuA4 ARG 49 HA 0.04 0.01 0.36 -0.75 4.34 3.99 1auuA4 ARG 49 HB2 0.01 0.03 -0.02 -0.04 1.90 1.88 1auuA4 ARG 49 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 1auuA4 ARG 49 HG2 0.01 -0.02 0.16 -0.04 1.67 1.77 1auuA4 ARG 49 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 1auuA4 ARG 49 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1auuA4 ARG 49 HD3 0.00 -0.13 0.13 -0.04 3.22 3.19 1auuA4 LYS 50 H 0.03 0.17 0.26 -0.55 8.42 8.32 1auuA4 LYS 50 HA -0.01 0.13 0.87 -0.75 4.32 4.56 1auuA4 LYS 50 HB2 -0.00 0.09 -0.01 -0.04 1.87 1.91 1auuA4 LYS 50 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1auuA4 LYS 50 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1auuA4 LYS 50 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 1auuA4 LYS 50 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1auuA4 LYS 50 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1auuA4 LYS 50 HE2 0.00 -0.00 -0.15 -0.04 2.99 2.80 1auuA4 LYS 50 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1auuA4 ASP 51 H -0.03 0.15 -0.02 -0.55 8.40 7.95 1auuA4 ASP 51 HA -0.01 0.09 0.53 -0.75 4.63 4.49 1auuA4 ASP 51 HB2 -0.01 0.09 -0.25 -0.04 2.71 2.49 1auuA4 ASP 51 HB3 -0.04 -0.05 -0.01 -0.04 2.70 2.57 1auuA4 THR 52 H -0.08 0.22 0.11 -0.55 8.28 7.98 1auuA4 THR 52 HA -0.26 0.14 0.73 -0.75 4.39 4.25 1auuA4 THR 52 HB -0.53 0.25 -0.21 -0.04 4.32 3.79 1auuA4 THR 52 HG23 -0.22 -0.03 -0.15 -0.04 1.22 0.78 1auuA4 PRO 53 HA -0.07 0.13 0.51 -0.51 4.44 4.49 1auuA4 PRO 53 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1auuA4 PRO 53 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1auuA4 PRO 53 HG2 0.06 -0.11 0.17 -0.04 2.03 2.10 1auuA4 PRO 53 HG3 0.10 0.08 0.09 -0.04 2.03 2.26 1auuA4 PRO 53 HD2 -0.98 0.16 0.17 -0.04 3.68 3.00 1auuA4 PRO 53 HD3 -0.15 0.18 0.15 -0.04 3.65 3.79 1auuA4 ASP 54 H -0.16 -0.01 0.09 -0.55 8.40 7.77 1auuA4 ASP 54 HA -0.05 0.25 0.88 -0.75 4.63 4.96 1auuA4 ASP 54 HB2 0.01 0.01 -0.07 -0.04 2.71 2.62 1auuA4 ASP 54 HB3 0.07 -0.09 0.09 -0.04 2.70 2.73 1auuA4 TYR 55 H 0.10 -0.04 0.07 -0.55 8.29 7.87 1auuA4 TYR 55 HA 0.00 0.14 0.23 -0.75 4.56 4.18 1auuA4 TYR 55 HB2 0.00 0.05 0.07 -0.04 3.06 3.15 1auuA4 TYR 55 HB3 0.00 0.00 0.09 -0.04 2.98 3.03 1auuA4 TYR 55 HD2 0.00 -0.00 0.06 -0.04 7.15 7.17 1auuA4 TYR 55 HE2 0.00 0.03 0.05 -0.04 6.85 6.88