============================================================================= 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 -20.443 1.109 0.943 -99.200 -91.000 PHE 30 1.000 -24.408 6.196 -0.353 -99.200 -91.000 PHE 47 1.000 -7.990 0.718 13.977 -99.200 -91.000 TYR 55 0.840 13.554 5.707 21.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auuA6 MET 1 HA 0.00 0.23 0.34 -0.75 4.52 4.34 1auuA6 MET 1 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 1auuA6 MET 1 HB3 0.00 -0.08 -0.01 -0.04 2.03 1.90 1auuA6 MET 1 HG2 0.01 -0.03 0.04 -0.04 2.63 2.61 1auuA6 MET 1 HG3 0.00 0.05 0.17 -0.04 2.56 2.75 1auuA6 MET 1 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 1auuA6 LYS 2 H -0.00 0.07 0.23 -0.55 8.42 8.17 1auuA6 LYS 2 HA -0.01 0.45 0.57 -0.75 4.32 4.58 1auuA6 LYS 2 HB2 -0.01 -0.14 -0.12 -0.04 1.87 1.56 1auuA6 LYS 2 HB3 -0.00 0.16 -0.28 -0.04 1.79 1.63 1auuA6 LYS 2 HG2 -0.00 -0.20 0.04 -0.04 1.46 1.25 1auuA6 LYS 2 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.29 1auuA6 LYS 2 HD2 -0.00 0.11 -0.34 -0.04 1.69 1.41 1auuA6 LYS 2 HD3 -0.00 -0.06 -0.14 -0.04 1.68 1.44 1auuA6 LYS 2 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.82 1auuA6 LYS 2 HE3 -0.00 0.10 -0.08 -0.04 2.99 2.96 1auuA6 ILE 3 H -0.01 0.30 0.14 -0.55 8.25 8.13 1auuA6 ILE 3 HA -0.01 0.11 0.66 -0.75 4.18 4.19 1auuA6 ILE 3 HB -0.01 0.05 0.35 -0.04 1.89 2.24 1auuA6 ILE 3 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 1auuA6 ILE 3 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 1auuA6 ILE 3 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1auuA6 ILE 3 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.83 1auuA6 LYS 4 H -0.00 0.52 0.60 -0.55 8.42 8.99 1auuA6 LYS 4 HA -0.00 0.06 0.62 -0.75 4.32 4.24 1auuA6 LYS 4 HB2 -0.00 -0.05 -0.00 -0.04 1.87 1.78 1auuA6 LYS 4 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 1auuA6 LYS 4 HG2 -0.00 0.01 0.08 -0.04 1.46 1.50 1auuA6 LYS 4 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1auuA6 LYS 4 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.49 1auuA6 LYS 4 HD3 -0.00 0.00 -0.22 -0.04 1.68 1.42 1auuA6 LYS 4 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1auuA6 LYS 4 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1auuA6 ARG 5 H -0.00 0.59 0.32 -0.55 8.46 8.82 1auuA6 ARG 5 HA -0.00 0.20 0.71 -0.75 4.34 4.50 1auuA6 ARG 5 HB2 -0.00 -0.06 -0.00 -0.04 1.90 1.79 1auuA6 ARG 5 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 1auuA6 ARG 5 HG2 -0.00 0.03 0.11 -0.04 1.67 1.76 1auuA6 ARG 5 HG3 -0.00 0.10 -0.30 -0.04 1.67 1.42 1auuA6 ARG 5 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.07 1auuA6 ARG 5 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1auuA6 ILE 6 H -0.00 0.25 0.13 -0.55 8.25 8.07 1auuA6 ILE 6 HA -0.01 0.12 1.03 -0.75 4.18 4.57 1auuA6 ILE 6 HB 0.00 0.02 0.04 -0.04 1.89 1.91 1auuA6 ILE 6 HG12 -0.00 -0.06 -0.08 -0.04 1.49 1.32 1auuA6 ILE 6 HG13 0.00 0.04 -0.07 -0.04 1.21 1.13 1auuA6 ILE 6 HG23 0.01 0.02 -0.04 -0.04 0.93 0.87 1auuA6 ILE 6 HD13 -0.01 0.02 -0.35 -0.04 0.88 0.50 1auuA6 LEU 7 H -0.01 0.33 0.21 -0.55 8.37 8.36 1auuA6 LEU 7 HA -0.01 0.14 0.67 -0.75 4.35 4.40 1auuA6 LEU 7 HB2 -0.02 -0.05 -0.28 -0.04 1.64 1.24 1auuA6 LEU 7 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.51 1auuA6 LEU 7 HG -0.01 -0.12 -0.31 -0.04 1.64 1.15 1auuA6 LEU 7 HD13 -0.04 -0.02 -0.33 -0.04 0.93 0.51 1auuA6 LEU 7 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 1auuA6 ASN 8 H 0.00 0.74 0.32 -0.55 8.53 9.04 1auuA6 ASN 8 HA 0.03 0.16 0.35 -0.75 4.76 4.55 1auuA6 ASN 8 HB2 0.04 -0.07 0.24 -0.04 2.88 3.05 1auuA6 ASN 8 HB3 0.01 0.30 -0.05 -0.04 2.79 3.01 1auuA6 ASN 8 HD21 -0.01 0.14 -0.21 -0.04 7.03 6.91 1auuA6 ASN 8 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 1auuA6 HIS 9 H 0.13 0.19 0.17 -0.55 8.41 8.36 1auuA6 HIS 9 HA 0.04 0.15 0.45 -0.75 4.63 4.51 1auuA6 HIS 9 HB2 0.02 0.06 0.14 -0.04 3.26 3.44 1auuA6 HIS 9 HB3 0.01 -0.02 0.09 -0.04 3.20 3.24 1auuA6 HIS 9 HD2 0.08 0.05 -0.00 -0.04 6.97 7.05 1auuA6 HIS 9 HE1 -0.03 0.08 0.03 -0.04 7.75 7.78 1auuA6 ASN 10 H 0.05 0.01 -0.14 -0.55 8.53 7.90 1auuA6 ASN 10 HA -0.06 0.10 1.07 -0.75 4.76 5.12 1auuA6 ASN 10 HB2 0.01 0.05 -0.11 -0.04 2.88 2.78 1auuA6 ASN 10 HB3 0.00 0.02 -0.40 -0.04 2.79 2.37 1auuA6 ASN 10 HD21 0.04 0.04 -0.01 -0.04 7.03 7.06 1auuA6 ASN 10 HD22 0.07 0.07 -0.01 -0.04 7.74 7.83 1auuA6 ALA 11 H -0.01 -0.10 -0.08 -0.55 8.40 7.67 1auuA6 ALA 11 HA -0.03 0.46 1.16 -0.75 4.34 5.18 1auuA6 ALA 11 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 1auuA6 ILE 12 H -0.02 0.66 0.34 -0.55 8.25 8.68 1auuA6 ILE 12 HA -0.01 -0.25 0.71 -0.75 4.18 3.87 1auuA6 ILE 12 HB -0.02 0.02 -0.17 -0.04 1.89 1.68 1auuA6 ILE 12 HG12 -0.01 0.06 0.03 -0.04 1.49 1.53 1auuA6 ILE 12 HG13 -0.01 -0.24 0.41 -0.04 1.21 1.33 1auuA6 ILE 12 HG23 -0.01 0.06 -0.16 -0.04 0.93 0.78 1auuA6 ILE 12 HD13 -0.03 -0.01 -0.34 -0.04 0.88 0.46 1auuA6 VAL 13 H -0.01 0.28 -0.03 -0.55 8.24 7.94 1auuA6 VAL 13 HA 0.00 0.10 0.82 -0.75 4.13 4.31 1auuA6 VAL 13 HB -0.00 -0.10 0.15 -0.04 2.12 2.12 1auuA6 VAL 13 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 1auuA6 VAL 13 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 1auuA6 VAL 14 H 0.01 0.65 0.52 -0.55 8.24 8.87 1auuA6 VAL 14 HA 0.00 0.04 1.26 -0.75 4.13 4.68 1auuA6 VAL 14 HB 0.00 0.01 0.20 -0.04 2.12 2.29 1auuA6 VAL 14 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.70 1auuA6 VAL 14 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.88 1auuA6 LYS 15 H 0.00 0.27 0.38 -0.55 8.42 8.52 1auuA6 LYS 15 HA 0.01 0.08 0.96 -0.75 4.32 4.62 1auuA6 LYS 15 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1auuA6 LYS 15 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1auuA6 LYS 15 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 1auuA6 LYS 15 HG3 0.00 -0.04 -0.12 -0.04 1.46 1.26 1auuA6 LYS 15 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 1auuA6 LYS 15 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1auuA6 LYS 15 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 1auuA6 LYS 15 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1auuA6 ASP 16 H 0.00 0.25 0.05 -0.55 8.40 8.16 1auuA6 ASP 16 HA 0.00 0.17 0.59 -0.75 4.63 4.64 1auuA6 ASP 16 HB2 0.01 0.09 -0.28 -0.04 2.71 2.48 1auuA6 ASP 16 HB3 0.00 -0.10 0.01 -0.04 2.70 2.57 1auuA6 GLN 17 H -0.00 0.20 0.14 -0.55 8.47 8.26 1auuA6 GLN 17 HA -0.00 0.07 0.35 -0.75 4.36 4.02 1auuA6 GLN 17 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 1auuA6 GLN 17 HB3 -0.00 0.05 -0.05 -0.04 2.02 1.98 1auuA6 GLN 17 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 1auuA6 GLN 17 HG3 -0.00 0.00 0.06 -0.04 2.39 2.41 1auuA6 GLN 17 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1auuA6 GLN 17 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 1auuA6 ASN 18 H -0.00 -0.01 -0.25 -0.55 8.53 7.72 1auuA6 ASN 18 HA -0.00 0.07 0.45 -0.75 4.76 4.52 1auuA6 ASN 18 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.83 1auuA6 ASN 18 HB3 -0.01 0.04 -0.06 -0.04 2.79 2.72 1auuA6 ASN 18 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.94 1auuA6 ASN 18 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1auuA6 GLU 19 H 0.00 0.08 -0.12 -0.55 8.60 8.02 1auuA6 GLU 19 HA -0.00 0.08 0.32 -0.75 4.29 3.94 1auuA6 GLU 19 HB2 0.00 -0.15 0.21 -0.04 2.09 2.10 1auuA6 GLU 19 HB3 -0.00 0.27 0.21 -0.04 1.99 2.43 1auuA6 GLU 19 HG2 -0.00 -0.05 -0.48 -0.04 2.34 1.76 1auuA6 GLU 19 HG3 0.00 -0.01 -0.36 -0.04 2.34 1.94 1auuA6 GLU 20 H 0.00 0.12 0.18 -0.55 8.60 8.35 1auuA6 GLU 20 HA 0.01 0.04 0.71 -0.75 4.29 4.30 1auuA6 GLU 20 HB2 0.01 -0.02 0.17 -0.04 2.09 2.20 1auuA6 GLU 20 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 1auuA6 GLU 20 HG2 0.01 0.10 -0.02 -0.04 2.34 2.39 1auuA6 GLU 20 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 1auuA6 LYS 21 H 0.02 0.74 0.38 -0.55 8.42 9.00 1auuA6 LYS 21 HA 0.05 0.12 1.05 -0.75 4.32 4.79 1auuA6 LYS 21 HB2 0.05 -0.02 -0.13 -0.04 1.87 1.72 1auuA6 LYS 21 HB3 0.03 -0.01 -0.10 -0.04 1.79 1.66 1auuA6 LYS 21 HG2 0.01 0.10 -0.24 -0.04 1.46 1.29 1auuA6 LYS 21 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.26 1auuA6 LYS 21 HD2 0.01 0.06 -0.15 -0.04 1.69 1.58 1auuA6 LYS 21 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.50 1auuA6 LYS 21 HE2 0.01 0.04 -0.15 -0.04 2.99 2.85 1auuA6 LYS 21 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1auuA6 ILE 22 H 0.11 0.50 0.17 -0.55 8.25 8.49 1auuA6 ILE 22 HA 0.02 0.07 0.86 -0.75 4.18 4.37 1auuA6 ILE 22 HB 0.09 -0.07 0.11 -0.04 1.89 1.98 1auuA6 ILE 22 HG12 0.04 -0.01 -0.14 -0.04 1.49 1.33 1auuA6 ILE 22 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 1auuA6 ILE 22 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.58 1auuA6 ILE 22 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 1auuA6 LEU 23 H 0.01 0.71 0.45 -0.55 8.37 9.00 1auuA6 LEU 23 HA 0.06 0.35 1.03 -0.75 4.35 5.04 1auuA6 LEU 23 HB2 0.01 0.03 0.16 -0.04 1.64 1.80 1auuA6 LEU 23 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1auuA6 LEU 23 HG 0.03 0.02 0.02 -0.04 1.64 1.67 1auuA6 LEU 23 HD13 0.04 0.02 -0.12 -0.04 0.93 0.83 1auuA6 LEU 23 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1auuA6 LEU 24 H 0.06 0.51 0.22 -0.55 8.37 8.61 1auuA6 LEU 24 HA -0.02 0.21 1.02 -0.75 4.35 4.81 1auuA6 LEU 24 HB2 0.01 -0.00 0.15 -0.04 1.64 1.76 1auuA6 LEU 24 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 1auuA6 LEU 24 HG -0.07 0.00 -0.37 -0.04 1.64 1.17 1auuA6 LEU 24 HD13 -0.49 0.00 -0.09 -0.04 0.93 0.32 1auuA6 LEU 24 HD23 -0.12 0.00 -0.20 -0.04 0.89 0.54 1auuA6 GLY 25 H -0.01 0.92 0.29 -0.55 8.43 9.09 1auuA6 GLY 25 HA2 0.01 0.08 0.90 -0.51 4.01 4.49 1auuA6 GLY 25 HA3 0.01 0.32 0.42 -0.51 4.01 4.24 1auuA6 ALA 26 H 0.01 0.19 0.12 -0.55 8.40 8.17 1auuA6 ALA 26 HA 0.02 -0.12 0.43 -0.75 4.34 3.91 1auuA6 ALA 26 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 1auuA6 GLY 27 H -0.03 0.01 0.34 -0.55 8.43 8.20 1auuA6 GLY 27 HA2 -0.27 -0.07 0.36 -0.51 4.01 3.52 1auuA6 GLY 27 HA3 0.01 0.18 0.76 -0.51 4.01 4.44 1auuA6 ILE 28 H -0.09 0.45 0.35 -0.55 8.25 8.42 1auuA6 ILE 28 HA -0.02 0.08 0.34 -0.75 4.18 3.83 1auuA6 ILE 28 HB -0.03 0.12 0.21 -0.04 1.89 2.15 1auuA6 ILE 28 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.22 1auuA6 ILE 28 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.11 1auuA6 ILE 28 HG23 -0.05 -0.05 -0.35 -0.04 0.93 0.43 1auuA6 ILE 28 HD13 0.00 0.03 -0.32 -0.04 0.88 0.55 1auuA6 ALA 29 H -0.20 0.41 -0.03 -0.55 8.40 8.03 1auuA6 ALA 29 HA -0.06 0.00 0.24 -0.75 4.34 3.77 1auuA6 ALA 29 HB3 -0.11 -0.01 0.08 -0.04 1.41 1.33 1auuA6 PHE 30 H -0.17 0.07 -0.62 -0.55 8.34 7.06 1auuA6 PHE 30 HA 0.01 -0.02 0.57 -0.75 4.62 4.43 1auuA6 PHE 30 HB2 0.06 -0.12 0.08 -0.04 3.15 3.13 1auuA6 PHE 30 HB3 -0.02 0.20 0.12 -0.04 3.06 3.31 1auuA6 PHE 30 HD2 0.11 0.02 -0.09 -0.04 7.28 7.27 1auuA6 PHE 30 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.36 1auuA6 PHE 30 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 1auuA6 ASN 31 H -0.70 0.07 0.20 -0.55 8.53 7.56 1auuA6 ASN 31 HA -0.25 -0.05 0.33 -0.75 4.76 4.04 1auuA6 ASN 31 HB2 0.14 -0.09 -0.28 -0.04 2.88 2.61 1auuA6 ASN 31 HB3 0.03 0.21 0.38 -0.04 2.79 3.36 1auuA6 ASN 31 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 1auuA6 ASN 31 HD22 0.01 -0.03 0.04 -0.04 7.74 7.71 1auuA6 LYS 32 H -0.15 0.15 0.00 -0.55 8.42 7.87 1auuA6 LYS 32 HA -0.05 0.13 0.60 -0.75 4.32 4.25 1auuA6 LYS 32 HB2 -0.03 -0.10 0.00 -0.04 1.87 1.70 1auuA6 LYS 32 HB3 -0.04 0.13 -0.30 -0.04 1.79 1.54 1auuA6 LYS 32 HG2 -0.04 0.29 -0.11 -0.04 1.46 1.56 1auuA6 LYS 32 HG3 -0.06 0.14 -0.15 -0.04 1.46 1.35 1auuA6 LYS 32 HD2 -0.03 0.01 -0.18 -0.04 1.69 1.45 1auuA6 LYS 32 HD3 -0.03 -0.08 -0.19 -0.04 1.68 1.34 1auuA6 LYS 32 HE2 -0.03 0.05 -0.09 -0.04 2.99 2.88 1auuA6 LYS 32 HE3 -0.04 -0.05 -0.56 -0.04 2.99 2.30 1auuA6 LYS 33 H -0.03 0.25 0.12 -0.55 8.42 8.20 1auuA6 LYS 33 HA -0.04 0.13 0.61 -0.75 4.32 4.27 1auuA6 LYS 33 HB2 -0.03 -0.04 -0.17 -0.04 1.87 1.59 1auuA6 LYS 33 HB3 -0.03 0.08 -0.01 -0.04 1.79 1.80 1auuA6 LYS 33 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1auuA6 LYS 33 HG3 -0.04 0.10 0.23 -0.04 1.46 1.70 1auuA6 LYS 33 HD2 -0.06 -0.03 -0.36 -0.04 1.69 1.20 1auuA6 LYS 33 HD3 -0.04 -0.03 -0.08 -0.04 1.68 1.49 1auuA6 LYS 33 HE2 -0.07 0.05 0.06 -0.04 2.99 2.99 1auuA6 LYS 33 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.80 1auuA6 LYS 34 H -0.02 0.13 0.13 -0.55 8.42 8.11 1auuA6 LYS 34 HA -0.01 0.09 0.51 -0.75 4.32 4.16 1auuA6 LYS 34 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.90 1auuA6 LYS 34 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 1auuA6 LYS 34 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.27 1auuA6 LYS 34 HG3 -0.01 0.21 0.08 -0.04 1.46 1.70 1auuA6 LYS 34 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1auuA6 LYS 34 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1auuA6 LYS 34 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 1auuA6 LYS 34 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.90 1auuA6 ASN 35 H -0.01 0.55 0.42 -0.55 8.53 8.94 1auuA6 ASN 35 HA -0.01 -0.04 0.26 -0.75 4.76 4.22 1auuA6 ASN 35 HB2 -0.01 0.00 -0.47 -0.04 2.88 2.36 1auuA6 ASN 35 HB3 -0.01 0.00 0.16 -0.04 2.79 2.90 1auuA6 ASN 35 HD21 -0.01 0.01 0.08 -0.04 7.03 7.08 1auuA6 ASN 35 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 1auuA6 ASP 36 H -0.01 0.34 -0.46 -0.55 8.40 7.72 1auuA6 ASP 36 HA -0.01 0.13 0.63 -0.75 4.63 4.62 1auuA6 ASP 36 HB2 -0.02 -0.02 -0.12 -0.04 2.71 2.50 1auuA6 ASP 36 HB3 -0.02 -0.17 0.06 -0.04 2.70 2.53 1auuA6 ILE 37 H -0.01 0.06 0.17 -0.55 8.25 7.92 1auuA6 ILE 37 HA -0.01 0.46 0.67 -0.75 4.18 4.54 1auuA6 ILE 37 HB -0.01 -0.08 0.05 -0.04 1.89 1.81 1auuA6 ILE 37 HG12 -0.01 -0.11 0.16 -0.04 1.49 1.49 1auuA6 ILE 37 HG13 -0.01 -0.04 0.06 -0.04 1.21 1.19 1auuA6 ILE 37 HG23 -0.00 0.09 0.05 -0.04 0.93 1.03 1auuA6 ILE 37 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 1auuA6 VAL 38 H -0.00 0.20 0.08 -0.55 8.24 7.96 1auuA6 VAL 38 HA -0.01 0.13 0.64 -0.75 4.13 4.13 1auuA6 VAL 38 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 1auuA6 VAL 38 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1auuA6 VAL 38 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.81 1auuA6 ASP 39 H -0.00 0.22 0.15 -0.55 8.40 8.22 1auuA6 ASP 39 HA 0.00 0.13 0.49 -0.75 4.63 4.50 1auuA6 ASP 39 HB2 0.01 0.13 0.17 -0.04 2.71 2.97 1auuA6 ASP 39 HB3 0.01 -0.08 0.09 -0.04 2.70 2.67 1auuA6 PRO 40 HA 0.01 0.12 0.42 -0.51 4.44 4.48 1auuA6 PRO 40 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 1auuA6 PRO 40 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1auuA6 PRO 40 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1auuA6 PRO 40 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1auuA6 PRO 40 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 1auuA6 PRO 40 HD3 0.00 0.28 0.26 -0.04 3.65 4.16 1auuA6 SER 41 H 0.01 0.10 -0.15 -0.55 8.46 7.88 1auuA6 SER 41 HA 0.01 0.09 0.33 -0.75 4.49 4.17 1auuA6 SER 41 HB2 0.01 -0.03 0.08 -0.04 3.95 3.98 1auuA6 SER 41 HB3 0.02 0.02 -0.04 -0.04 3.93 3.88 1auuA6 LYS 42 H 0.01 0.07 -0.51 -0.55 8.42 7.43 1auuA6 LYS 42 HA 0.02 0.12 0.47 -0.75 4.32 4.18 1auuA6 LYS 42 HB2 0.01 -0.03 -0.24 -0.04 1.87 1.57 1auuA6 LYS 42 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.68 1auuA6 LYS 42 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 1auuA6 LYS 42 HG3 0.01 0.01 -0.19 -0.04 1.46 1.24 1auuA6 LYS 42 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1auuA6 LYS 42 HD3 0.01 0.18 0.03 -0.04 1.68 1.86 1auuA6 LYS 42 HE2 0.03 0.03 0.07 -0.04 2.99 3.08 1auuA6 LYS 42 HE3 0.01 -0.23 0.13 -0.04 2.99 2.86 1auuA6 ILE 43 H 0.01 0.10 -0.37 -0.55 8.25 7.44 1auuA6 ILE 43 HA 0.02 -0.11 0.32 -0.75 4.18 3.65 1auuA6 ILE 43 HB 0.01 0.10 0.17 -0.04 1.89 2.14 1auuA6 ILE 43 HG12 0.01 -0.07 -0.10 -0.04 1.49 1.29 1auuA6 ILE 43 HG13 0.01 0.25 -0.06 -0.04 1.21 1.37 1auuA6 ILE 43 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 1auuA6 ILE 43 HD13 0.01 0.01 -0.25 -0.04 0.88 0.60 1auuA6 GLU 44 H 0.02 0.06 0.17 -0.55 8.60 8.31 1auuA6 GLU 44 HA 0.02 0.18 0.77 -0.75 4.29 4.51 1auuA6 GLU 44 HB2 0.03 0.17 0.48 -0.04 2.09 2.73 1auuA6 GLU 44 HB3 0.03 -0.07 0.13 -0.04 1.99 2.04 1auuA6 GLU 44 HG2 0.02 0.12 -0.08 -0.04 2.34 2.35 1auuA6 GLU 44 HG3 0.02 0.10 0.08 -0.04 2.34 2.50 1auuA6 LYS 45 H 0.06 0.07 0.15 -0.55 8.42 8.13 1auuA6 LYS 45 HA 0.09 0.18 0.78 -0.75 4.32 4.62 1auuA6 LYS 45 HB2 0.12 0.12 0.11 -0.04 1.87 2.19 1auuA6 LYS 45 HB3 0.38 -0.06 -0.03 -0.04 1.79 2.04 1auuA6 LYS 45 HG2 0.25 -0.03 0.07 -0.04 1.46 1.70 1auuA6 LYS 45 HG3 0.12 0.23 -0.03 -0.04 1.46 1.74 1auuA6 LYS 45 HD2 0.11 -0.01 -0.05 -0.04 1.69 1.70 1auuA6 LYS 45 HD3 0.31 -0.06 -0.03 -0.04 1.68 1.86 1auuA6 LYS 45 HE2 0.19 0.01 0.00 -0.04 2.99 3.15 1auuA6 LYS 45 HE3 0.10 0.04 -0.01 -0.04 2.99 3.07 1auuA6 THR 46 H 0.07 0.20 0.05 -0.55 8.28 8.06 1auuA6 THR 46 HA 0.12 0.25 0.93 -0.75 4.39 4.93 1auuA6 THR 46 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 1auuA6 THR 46 HG23 0.02 0.00 -0.15 -0.04 1.22 1.06 1auuA6 PHE 47 H 0.33 0.77 0.25 -0.55 8.34 9.14 1auuA6 PHE 47 HA -0.00 0.16 0.76 -0.75 4.62 4.78 1auuA6 PHE 47 HB2 -0.00 0.00 0.15 -0.04 3.15 3.26 1auuA6 PHE 47 HB3 -0.00 -0.00 0.00 -0.04 3.06 3.02 1auuA6 PHE 47 HD2 -0.00 -0.03 -0.12 -0.04 7.28 7.09 1auuA6 PHE 47 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1auuA6 PHE 47 HZ 0.00 0.01 -0.03 -0.04 7.32 7.27 1auuA6 ILE 48 H 0.04 0.24 0.16 -0.55 8.25 8.13 1auuA6 ILE 48 HA 0.05 0.17 0.86 -0.75 4.18 4.51 1auuA6 ILE 48 HB -0.00 0.02 -0.15 -0.04 1.89 1.73 1auuA6 ILE 48 HG12 -0.00 -0.00 -0.80 -0.04 1.49 0.64 1auuA6 ILE 48 HG13 -0.05 -0.02 -0.03 -0.04 1.21 1.07 1auuA6 ILE 48 HG23 0.01 0.08 -0.12 -0.04 0.93 0.87 1auuA6 ILE 48 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1auuA6 ARG 49 H 0.04 0.26 0.12 -0.55 8.46 8.32 1auuA6 ARG 49 HA 0.04 0.02 0.48 -0.75 4.34 4.12 1auuA6 ARG 49 HB2 0.01 0.00 -0.02 -0.04 1.90 1.86 1auuA6 ARG 49 HB3 0.03 -0.02 0.07 -0.04 1.80 1.83 1auuA6 ARG 49 HG2 0.02 0.04 0.12 -0.04 1.67 1.81 1auuA6 ARG 49 HG3 0.01 0.02 0.23 -0.04 1.67 1.89 1auuA6 ARG 49 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1auuA6 ARG 49 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1auuA6 LYS 50 H 0.02 0.18 0.19 -0.55 8.42 8.26 1auuA6 LYS 50 HA -0.01 0.14 0.89 -0.75 4.32 4.59 1auuA6 LYS 50 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1auuA6 LYS 50 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1auuA6 LYS 50 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1auuA6 LYS 50 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1auuA6 LYS 50 HD2 -0.01 0.14 -0.66 -0.04 1.69 1.12 1auuA6 LYS 50 HD3 -0.01 0.11 -0.28 -0.04 1.68 1.46 1auuA6 LYS 50 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1auuA6 LYS 50 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75 1auuA6 ASP 51 H -0.02 0.12 0.07 -0.55 8.40 8.02 1auuA6 ASP 51 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1auuA6 ASP 51 HB2 -0.01 -0.02 -0.04 -0.04 2.71 2.60 1auuA6 ASP 51 HB3 -0.03 -0.05 0.10 -0.04 2.70 2.69 1auuA6 THR 52 H -0.05 0.01 0.12 -0.55 8.28 7.81 1auuA6 THR 52 HA -0.14 0.10 0.53 -0.75 4.39 4.12 1auuA6 THR 52 HB -0.10 0.04 0.02 -0.04 4.32 4.24 1auuA6 THR 52 HG23 -0.29 -0.00 -0.19 -0.04 1.22 0.69 1auuA6 PRO 53 HA -0.02 0.16 0.44 -0.51 4.44 4.51 1auuA6 PRO 53 HB2 0.06 -0.00 0.08 -0.04 2.28 2.37 1auuA6 PRO 53 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 1auuA6 PRO 53 HG2 0.06 -0.17 0.15 -0.04 2.03 2.03 1auuA6 PRO 53 HG3 0.12 0.11 0.11 -0.04 2.03 2.33 1auuA6 PRO 53 HD2 -0.44 0.02 0.14 -0.04 3.68 3.36 1auuA6 PRO 53 HD3 -0.11 0.30 0.28 -0.04 3.65 4.08 1auuA6 ASP 54 H -0.06 -0.02 0.06 -0.55 8.40 7.83 1auuA6 ASP 54 HA -0.02 0.25 0.72 -0.75 4.63 4.82 1auuA6 ASP 54 HB2 0.09 -0.09 0.01 -0.04 2.71 2.67 1auuA6 ASP 54 HB3 0.06 0.03 -0.05 -0.04 2.70 2.70 1auuA6 TYR 55 H 0.25 0.06 0.08 -0.55 8.29 8.12 1auuA6 TYR 55 HA -0.00 0.15 0.26 -0.75 4.56 4.21 1auuA6 TYR 55 HB2 -0.00 0.05 0.08 -0.04 3.06 3.15 1auuA6 TYR 55 HB3 -0.00 0.00 0.10 -0.04 2.98 3.04 1auuA6 TYR 55 HD2 0.00 -0.02 0.07 -0.04 7.15 7.17 1auuA6 TYR 55 HE2 0.00 0.02 0.03 -0.04 6.85 6.87