============================================================================= 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 13 0.840 -33.890 -16.116 0.236 -99.200 -91.000 HIS 15 0.900 -29.544 -6.099 5.797 -99.200 -91.000 TYR 23 0.840 -24.878 -5.315 -10.328 -99.200 -91.000 PHE 51 1.000 -30.461 3.634 -9.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqbA1 MET 1 HA 0.01 0.02 0.17 -0.75 4.52 3.96 3hqbA1 LEU 2 H 0.01 0.11 0.15 -0.55 8.37 8.09 3hqbA1 LEU 2 HA 0.01 0.28 0.99 -0.75 4.35 4.88 3hqbA1 LEU 2 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 3hqbA1 LEU 2 HB3 0.00 -0.01 0.08 -0.04 1.64 1.66 3hqbA1 LEU 2 HG 0.00 -0.04 -0.34 -0.04 1.64 1.22 3hqbA1 LEU 2 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3hqbA1 LEU 2 HD23 0.00 0.04 0.02 -0.04 0.89 0.92 3hqbA1 GLN 3 H 0.01 0.23 0.15 -0.55 8.47 8.31 3hqbA1 GLN 3 HA 0.01 0.06 0.00 -0.75 4.36 3.68 3hqbA1 GLN 3 HB2 0.01 0.01 0.13 -0.04 2.15 2.25 3hqbA1 GLN 3 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3hqbA1 GLN 3 HG2 0.01 0.02 0.08 -0.04 2.40 2.46 3hqbA1 GLN 3 HG3 0.00 0.03 0.10 -0.04 2.39 2.48 3hqbA1 GLN 3 HE21 0.01 0.03 0.03 -0.04 6.97 6.99 3hqbA1 GLN 3 HE22 0.01 -0.03 0.05 -0.04 7.69 7.67 3hqbA1 LYS 4 H 0.01 0.19 0.11 -0.55 8.42 8.17 3hqbA1 LYS 4 HA 0.01 0.15 0.88 -0.75 4.32 4.60 3hqbA1 LYS 4 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 3hqbA1 LYS 4 HB3 0.01 -0.01 0.16 -0.04 1.79 1.90 3hqbA1 LYS 4 HG2 0.01 0.01 -0.46 -0.04 1.46 0.98 3hqbA1 LYS 4 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 3hqbA1 LYS 4 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3hqbA1 LYS 4 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 3hqbA1 LYS 4 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3hqbA1 LYS 4 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 3hqbA1 LYS 5 H 0.01 0.38 0.31 -0.55 8.42 8.57 3hqbA1 LYS 5 HA 0.01 0.06 0.44 -0.75 4.32 4.07 3hqbA1 LYS 5 HB2 0.01 -0.01 0.19 -0.04 1.87 2.01 3hqbA1 LYS 5 HB3 0.01 -0.03 0.17 -0.04 1.79 1.90 3hqbA1 LYS 5 HG2 0.01 0.12 -0.21 -0.04 1.46 1.34 3hqbA1 LYS 5 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3hqbA1 LYS 5 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 3hqbA1 LYS 5 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3hqbA1 LYS 5 HE2 0.01 0.05 -0.03 -0.04 2.99 2.99 3hqbA1 LYS 5 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hqbA1 ILE 6 H 0.01 0.15 -0.60 -0.55 8.25 7.26 3hqbA1 ILE 6 HA 0.02 0.11 0.31 -0.75 4.18 3.87 3hqbA1 ILE 6 HB 0.01 0.05 -0.22 -0.04 1.89 1.69 3hqbA1 ILE 6 HG12 0.01 0.06 -0.10 -0.04 1.49 1.42 3hqbA1 ILE 6 HG13 0.01 -0.03 -0.31 -0.04 1.21 0.84 3hqbA1 ILE 6 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 3hqbA1 ILE 6 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 3hqbA1 GLU 7 H 0.02 0.26 -0.19 -0.55 8.60 8.14 3hqbA1 GLU 7 HA 0.03 -0.01 0.34 -0.75 4.29 3.89 3hqbA1 GLU 7 HB2 0.01 0.10 0.17 -0.04 2.09 2.33 3hqbA1 GLU 7 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 3hqbA1 GLU 7 HG2 0.02 -0.02 0.06 -0.04 2.34 2.35 3hqbA1 GLU 7 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 3hqbA1 GLU 8 H 0.01 0.81 -0.21 -0.55 8.60 8.67 3hqbA1 GLU 8 HA 0.01 -0.04 0.31 -0.75 4.29 3.81 3hqbA1 GLU 8 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 3hqbA1 GLU 8 HB3 0.01 0.23 0.24 -0.04 1.99 2.43 3hqbA1 GLU 8 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 3hqbA1 GLU 8 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 3hqbA1 ILE 9 H 0.03 0.57 -0.38 -0.55 8.25 7.93 3hqbA1 ILE 9 HA 0.02 0.03 0.48 -0.75 4.18 3.96 3hqbA1 ILE 9 HB 0.07 0.12 0.17 -0.04 1.89 2.20 3hqbA1 ILE 9 HG12 0.03 -0.07 -0.01 -0.04 1.49 1.40 3hqbA1 ILE 9 HG13 0.03 0.30 0.03 -0.04 1.21 1.53 3hqbA1 ILE 9 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.90 3hqbA1 ILE 9 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.82 3hqbA1 ALA 10 H 0.06 0.45 0.05 -0.55 8.40 8.42 3hqbA1 ALA 10 HA 0.26 0.03 0.32 -0.75 4.34 4.20 3hqbA1 ALA 10 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 3hqbA1 ALA 11 H 0.04 0.70 -0.10 -0.55 8.40 8.50 3hqbA1 ALA 11 HA 0.04 -0.02 0.55 -0.75 4.34 4.16 3hqbA1 ALA 11 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3hqbA1 LYS 12 H -0.05 0.33 -0.21 -0.55 8.42 7.93 3hqbA1 LYS 12 HA -0.15 -0.02 0.35 -0.75 4.32 3.75 3hqbA1 LYS 12 HB2 -0.17 0.06 0.22 -0.04 1.87 1.93 3hqbA1 LYS 12 HB3 -0.52 0.24 0.13 -0.04 1.79 1.60 3hqbA1 LYS 12 HG2 -0.44 -0.05 0.01 -0.04 1.46 0.94 3hqbA1 LYS 12 HG3 -0.21 -0.04 0.07 -0.04 1.46 1.23 3hqbA1 LYS 12 HD2 -0.19 -0.01 0.04 -0.04 1.69 1.49 3hqbA1 LYS 12 HD3 -0.81 0.03 -0.01 -0.04 1.68 0.84 3hqbA1 LYS 12 HE2 -0.27 -0.02 -0.02 -0.04 2.99 2.64 3hqbA1 LYS 12 HE3 -0.13 -0.02 0.01 -0.04 2.99 2.81 3hqbA1 TYR 13 H 0.03 0.25 -0.81 -0.55 8.29 7.21 3hqbA1 TYR 13 HA -0.01 0.09 0.70 -0.75 4.56 4.59 3hqbA1 TYR 13 HB2 -0.02 0.13 0.08 -0.04 3.06 3.21 3hqbA1 TYR 13 HB3 -0.02 -0.10 0.11 -0.04 2.98 2.93 3hqbA1 TYR 13 HD2 -0.01 0.00 0.01 -0.04 7.15 7.12 3hqbA1 TYR 13 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.74 3hqbA1 LYS 14 H 0.04 0.80 0.08 -0.55 8.42 8.79 3hqbA1 LYS 14 HA -0.10 -0.02 0.68 -0.75 4.32 4.13 3hqbA1 LYS 14 HB2 0.07 0.06 0.19 -0.04 1.87 2.15 3hqbA1 LYS 14 HB3 -0.16 -0.08 0.06 -0.04 1.79 1.56 3hqbA1 LYS 14 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 3hqbA1 LYS 14 HG3 0.04 0.30 0.19 -0.04 1.46 1.95 3hqbA1 LYS 14 HD2 0.05 -0.02 0.01 -0.04 1.69 1.68 3hqbA1 LYS 14 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 3hqbA1 LYS 14 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3hqbA1 LYS 14 HE3 0.03 0.06 -0.12 -0.04 2.99 2.92 3hqbA1 HIS 15 H -0.24 0.14 0.24 -0.55 8.41 8.00 3hqbA1 HIS 15 HA 0.02 -0.04 0.37 -0.75 4.63 4.24 3hqbA1 HIS 15 HB2 0.01 0.26 0.11 -0.04 3.26 3.61 3hqbA1 HIS 15 HB3 0.02 -0.11 0.18 -0.04 3.20 3.24 3hqbA1 HIS 15 HD2 0.02 0.12 -0.22 -0.04 6.97 6.84 3hqbA1 HIS 15 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 3hqbA1 SER 16 H 0.04 0.25 -0.19 -0.55 8.46 8.01 3hqbA1 SER 16 HA 0.03 0.19 0.07 -0.75 4.49 4.02 3hqbA1 SER 16 HB2 0.04 -0.10 0.05 -0.04 3.95 3.91 3hqbA1 SER 16 HB3 0.02 -0.00 0.02 -0.04 3.93 3.92 3hqbA1 VAL 17 H 0.06 -0.01 -0.54 -0.55 8.24 7.20 3hqbA1 VAL 17 HA 0.05 0.11 0.39 -0.75 4.13 3.92 3hqbA1 VAL 17 HB 0.06 -0.18 0.11 -0.04 2.12 2.07 3hqbA1 VAL 17 HG13 0.05 0.02 -0.15 -0.04 0.97 0.84 3hqbA1 VAL 17 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 3hqbA1 VAL 18 H 0.07 0.05 -0.01 -0.55 8.24 7.80 3hqbA1 VAL 18 HA 0.05 0.02 0.32 -0.75 4.13 3.77 3hqbA1 VAL 18 HB 0.05 0.12 0.00 -0.04 2.12 2.26 3hqbA1 VAL 18 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 3hqbA1 VAL 18 HG23 0.11 -0.02 0.10 -0.04 0.95 1.10 3hqbA1 LYS 19 H 0.07 0.60 -0.27 -0.55 8.42 8.27 3hqbA1 LYS 19 HA 0.04 -0.01 0.33 -0.75 4.32 3.93 3hqbA1 LYS 19 HB2 0.04 0.06 -0.01 -0.04 1.87 1.92 3hqbA1 LYS 19 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 3hqbA1 LYS 19 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.36 3hqbA1 LYS 19 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 3hqbA1 LYS 19 HD2 0.05 0.00 -0.41 -0.04 1.69 1.29 3hqbA1 LYS 19 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 3hqbA1 LYS 19 HE2 0.03 -0.13 -0.08 -0.04 2.99 2.76 3hqbA1 LYS 19 HE3 0.10 -0.09 -0.02 -0.04 2.99 2.94 3hqbA1 LYS 20 H 0.04 0.53 -0.05 -0.55 8.42 8.39 3hqbA1 LYS 20 HA 0.06 -0.00 0.40 -0.75 4.32 4.02 3hqbA1 LYS 20 HB2 0.04 0.12 0.30 -0.04 1.87 2.29 3hqbA1 LYS 20 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 3hqbA1 LYS 20 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 3hqbA1 LYS 20 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 3hqbA1 LYS 20 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 3hqbA1 LYS 20 HD3 -0.04 -0.04 0.06 -0.04 1.68 1.63 3hqbA1 LYS 20 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 3hqbA1 LYS 20 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 3hqbA1 CYS 21 H 0.08 0.68 0.15 -0.55 8.50 8.87 3hqbA1 CYS 21 HA 0.21 -0.04 0.31 -0.75 4.58 4.30 3hqbA1 CYS 21 HB2 0.10 0.02 -0.11 -0.04 2.97 2.94 3hqbA1 CYS 21 HB3 0.18 0.09 0.06 -0.04 2.97 3.25 3hqbA1 CYS 22 H 0.08 0.51 -0.77 -0.55 8.50 7.77 3hqbA1 CYS 22 HA -0.03 0.08 0.41 -0.75 4.58 4.29 3hqbA1 CYS 22 HB2 0.02 -0.04 0.05 -0.04 2.97 2.95 3hqbA1 CYS 22 HB3 0.04 0.18 0.18 -0.04 2.97 3.32 3hqbA1 TYR 23 H 0.15 0.47 0.15 -0.55 8.29 8.51 3hqbA1 TYR 23 HA -0.04 -0.03 0.30 -0.75 4.56 4.03 3hqbA1 TYR 23 HB2 -0.01 0.04 0.19 -0.04 3.06 3.24 3hqbA1 TYR 23 HB3 0.01 0.03 0.23 -0.04 2.98 3.20 3hqbA1 TYR 23 HD2 -0.00 0.02 -0.15 -0.04 7.15 6.98 3hqbA1 TYR 23 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3hqbA1 ASP 24 H 0.23 0.37 -0.07 -0.55 8.40 8.38 3hqbA1 ASP 24 HA 0.16 0.00 0.42 -0.75 4.63 4.46 3hqbA1 ASP 24 HB2 0.40 0.03 -0.01 -0.04 2.71 3.08 3hqbA1 ASP 24 HB3 0.32 -0.00 -0.02 -0.04 2.70 2.96 3hqbA1 GLY 25 H -0.21 0.24 -0.40 -0.55 8.43 7.52 3hqbA1 GLY 25 HA2 -2.23 -0.11 0.35 -0.51 4.01 1.51 3hqbA1 GLY 25 HA3 -0.93 0.17 0.44 -0.51 4.01 3.18 3hqbA1 ALA 26 H -0.26 0.39 -0.24 -0.55 8.40 7.73 3hqbA1 ALA 26 HA -0.20 0.07 0.49 -0.75 4.34 3.95 3hqbA1 ALA 26 HB3 -0.21 -0.04 0.03 -0.04 1.41 1.15 3hqbA1 CYS 27 H -0.30 0.54 0.07 -0.55 8.50 8.26 3hqbA1 CYS 27 HA -0.19 -0.18 0.33 -0.75 4.58 3.79 3hqbA1 CYS 27 HB2 -0.10 0.10 0.20 -0.04 2.97 3.14 3hqbA1 CYS 27 HB3 -0.04 -0.00 0.02 -0.04 2.97 2.91 3hqbA1 VAL 28 H -0.07 -0.05 0.17 -0.55 8.24 7.74 3hqbA1 VAL 28 HA -0.05 0.11 0.28 -0.75 4.13 3.72 3hqbA1 VAL 28 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 3hqbA1 VAL 28 HG13 -0.02 -0.03 0.01 -0.04 0.97 0.89 3hqbA1 VAL 28 HG23 -0.04 0.00 0.10 -0.04 0.95 0.97 3hqbA1 ASN 29 H -0.02 0.20 0.07 -0.55 8.53 8.24 3hqbA1 ASN 29 HA 0.01 -0.04 0.28 -0.75 4.76 4.25 3hqbA1 ASN 29 HB2 0.03 0.32 0.20 -0.04 2.88 3.39 3hqbA1 ASN 29 HB3 0.03 0.07 0.14 -0.04 2.79 3.00 3hqbA1 ASN 29 HD21 0.02 -0.00 0.00 -0.04 7.03 7.00 3hqbA1 ASN 29 HD22 0.01 -0.04 0.12 -0.04 7.74 7.80 3hqbA1 ASN 30 H 0.00 0.15 0.13 -0.55 8.53 8.27 3hqbA1 ASN 30 HA 0.00 0.30 0.87 -0.75 4.76 5.18 3hqbA1 ASN 30 HB2 -0.00 0.00 0.07 -0.04 2.88 2.91 3hqbA1 ASN 30 HB3 -0.00 0.04 0.13 -0.04 2.79 2.92 3hqbA1 ASN 30 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 3hqbA1 ASN 30 HD22 -0.00 0.00 0.01 -0.04 7.74 7.70 3hqbA1 ASP 31 H 0.01 0.02 -0.05 -0.55 8.40 7.83 3hqbA1 ASP 31 HA 0.01 0.14 0.59 -0.75 4.63 4.61 3hqbA1 ASP 31 HB2 0.01 0.03 -0.02 -0.04 2.71 2.70 3hqbA1 ASP 31 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 3hqbA1 GLU 32 H 0.02 0.19 -0.36 -0.55 8.60 7.90 3hqbA1 GLU 32 HA 0.02 0.14 0.85 -0.75 4.29 4.55 3hqbA1 GLU 32 HB2 0.03 0.01 -0.06 -0.04 2.09 2.03 3hqbA1 GLU 32 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 3hqbA1 GLU 32 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 3hqbA1 GLU 32 HG3 0.02 -0.09 -0.45 -0.04 2.34 1.78 3hqbA1 THR 33 H 0.02 0.08 0.11 -0.55 8.28 7.95 3hqbA1 THR 33 HA 0.02 0.21 0.58 -0.75 4.39 4.45 3hqbA1 THR 33 HB 0.02 0.00 0.14 -0.04 4.32 4.44 3hqbA1 THR 33 HG23 0.01 0.04 0.04 -0.04 1.22 1.28 3hqbA1 CYS 34 H 0.04 0.19 0.16 -0.55 8.50 8.34 3hqbA1 CYS 34 HA 0.14 0.19 0.40 -0.75 4.58 4.57 3hqbA1 CYS 34 HB2 0.05 -0.11 0.17 -0.04 2.97 3.04 3hqbA1 CYS 34 HB3 0.11 0.05 0.05 -0.04 2.97 3.14 3hqbA1 GLU 35 H 0.04 0.09 -0.11 -0.55 8.60 8.08 3hqbA1 GLU 35 HA 0.04 0.06 0.22 -0.75 4.29 3.85 3hqbA1 GLU 35 HB2 0.02 -0.06 0.04 -0.04 2.09 2.04 3hqbA1 GLU 35 HB3 0.02 0.07 -0.05 -0.04 1.99 1.98 3hqbA1 GLU 35 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 3hqbA1 GLU 35 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 3hqbA1 GLN 36 H 0.03 0.05 -0.36 -0.55 8.47 7.64 3hqbA1 GLN 36 HA 0.00 0.04 0.36 -0.75 4.36 4.01 3hqbA1 GLN 36 HB2 0.02 0.11 0.10 -0.04 2.15 2.33 3hqbA1 GLN 36 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 3hqbA1 GLN 36 HG2 0.01 0.04 0.04 -0.04 2.40 2.44 3hqbA1 GLN 36 HG3 0.01 -0.11 0.05 -0.04 2.39 2.30 3hqbA1 GLN 36 HE21 0.01 0.08 0.06 -0.04 6.97 7.08 3hqbA1 GLN 36 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 3hqbA1 ARG 37 H 0.05 0.46 -0.09 -0.55 8.46 8.32 3hqbA1 ARG 37 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 3hqbA1 ARG 37 HB2 0.21 0.07 0.09 -0.04 1.90 2.23 3hqbA1 ARG 37 HB3 0.11 -0.02 -0.00 -0.04 1.80 1.84 3hqbA1 ARG 37 HG2 0.07 -0.08 -0.05 -0.04 1.67 1.57 3hqbA1 ARG 37 HG3 0.06 0.06 -0.03 -0.04 1.67 1.73 3hqbA1 ARG 37 HD2 0.07 0.07 -0.22 -0.04 3.22 3.11 3hqbA1 ARG 37 HD3 0.13 -0.10 -0.28 -0.04 3.22 2.93 3hqbA1 ALA 38 H 0.02 0.70 -0.12 -0.55 8.40 8.45 3hqbA1 ALA 38 HA -0.43 0.01 0.41 -0.75 4.34 3.58 3hqbA1 ALA 38 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.40 3hqbA1 ALA 39 H -0.04 0.45 -0.35 -0.55 8.40 7.92 3hqbA1 ALA 39 HA -0.04 -0.01 0.54 -0.75 4.34 4.08 3hqbA1 ALA 39 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 3hqbA1 ARG 40 H -0.09 0.39 -0.31 -0.55 8.46 7.90 3hqbA1 ARG 40 HA -0.05 0.05 0.40 -0.75 4.34 3.99 3hqbA1 ARG 40 HB2 -0.09 0.12 0.08 -0.04 1.90 1.97 3hqbA1 ARG 40 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.72 3hqbA1 ARG 40 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.53 3hqbA1 ARG 40 HG3 -0.04 0.15 0.07 -0.04 1.67 1.81 3hqbA1 ARG 40 HD2 -0.03 0.02 0.03 -0.04 3.22 3.20 3hqbA1 ARG 40 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3hqbA1 ILE 41 H -0.15 0.25 -0.44 -0.55 8.25 7.36 3hqbA1 ILE 41 HA -0.12 -0.01 0.40 -0.75 4.18 3.70 3hqbA1 ILE 41 HB -0.15 0.23 0.07 -0.04 1.89 2.01 3hqbA1 ILE 41 HG12 -0.36 -0.03 -0.02 -0.04 1.49 1.04 3hqbA1 ILE 41 HG13 -0.44 0.14 0.06 -0.04 1.21 0.93 3hqbA1 ILE 41 HG23 -0.08 -0.09 -0.16 -0.04 0.93 0.56 3hqbA1 ILE 41 HD13 -0.70 -0.01 -0.05 -0.04 0.88 0.08 3hqbA1 SER 42 H -0.05 0.09 0.15 -0.55 8.46 8.11 3hqbA1 SER 42 HA -0.03 0.26 0.93 -0.75 4.49 4.90 3hqbA1 SER 42 HB2 -0.02 -0.01 0.18 -0.04 3.95 4.06 3hqbA1 SER 42 HB3 -0.03 0.13 -0.02 -0.04 3.93 3.98 3hqbA1 LEU 43 H -0.03 0.10 -0.06 -0.55 8.37 7.83 3hqbA1 LEU 43 HA -0.00 0.27 0.86 -0.75 4.35 4.72 3hqbA1 LEU 43 HB2 0.00 -0.02 0.03 -0.04 1.64 1.61 3hqbA1 LEU 43 HB3 0.01 -0.01 0.18 -0.04 1.64 1.78 3hqbA1 LEU 43 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 3hqbA1 LEU 43 HD13 0.02 0.01 0.00 -0.04 0.93 0.91 3hqbA1 LEU 43 HD23 -0.00 -0.04 -0.34 -0.04 0.89 0.46 3hqbA1 GLY 44 H -0.01 0.09 -0.19 -0.55 8.43 7.77 3hqbA1 GLY 44 HA2 -0.00 0.11 0.32 -0.51 4.01 3.93 3hqbA1 GLY 44 HA3 0.00 0.11 0.10 -0.51 4.01 3.72 3hqbA1 PRO 45 HA 0.02 0.05 0.25 -0.51 4.44 4.24 3hqbA1 PRO 45 HB2 0.02 -0.12 0.20 -0.04 2.28 2.33 3hqbA1 PRO 45 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 3hqbA1 PRO 45 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 3hqbA1 PRO 45 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 3hqbA1 PRO 45 HD2 0.01 0.20 -0.03 -0.04 3.68 3.82 3hqbA1 PRO 45 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 3hqbA1 ARG 46 H 0.02 0.17 0.09 -0.55 8.46 8.18 3hqbA1 ARG 46 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3hqbA1 ARG 46 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 3hqbA1 ARG 46 HB3 0.04 -0.00 0.09 -0.04 1.80 1.89 3hqbA1 ARG 46 HG2 0.05 -0.02 0.05 -0.04 1.67 1.70 3hqbA1 ARG 46 HG3 0.04 0.03 0.08 -0.04 1.67 1.77 3hqbA1 ARG 46 HD2 0.05 0.04 0.04 -0.04 3.22 3.31 3hqbA1 ARG 46 HD3 0.04 0.05 0.04 -0.04 3.22 3.31 3hqbA1 CYS 47 H 0.04 0.31 -0.08 -0.55 8.50 8.22 3hqbA1 CYS 47 HA 0.07 -0.05 0.33 -0.75 4.58 4.17 3hqbA1 CYS 47 HB2 0.04 -0.04 0.05 -0.04 2.97 2.98 3hqbA1 CYS 47 HB3 0.02 0.18 -0.10 -0.04 2.97 3.03 3hqbA1 ILE 48 H 0.03 0.18 -0.54 -0.55 8.25 7.36 3hqbA1 ILE 48 HA 0.03 0.01 0.24 -0.75 4.18 3.70 3hqbA1 ILE 48 HB 0.02 -0.11 0.04 -0.04 1.89 1.80 3hqbA1 ILE 48 HG12 -0.04 0.12 -0.10 -0.04 1.49 1.43 3hqbA1 ILE 48 HG13 -0.01 -0.05 -0.42 -0.04 1.21 0.70 3hqbA1 ILE 48 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 3hqbA1 ILE 48 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 3hqbA1 LYS 49 H 0.05 0.42 -0.07 -0.55 8.42 8.27 3hqbA1 LYS 49 HA 0.05 -0.03 0.38 -0.75 4.32 3.97 3hqbA1 LYS 49 HB2 0.04 -0.05 0.07 -0.04 1.87 1.88 3hqbA1 LYS 49 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 3hqbA1 LYS 49 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.40 3hqbA1 LYS 49 HG3 0.03 0.14 -0.37 -0.04 1.46 1.22 3hqbA1 LYS 49 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.55 3hqbA1 LYS 49 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 3hqbA1 LYS 49 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 3hqbA1 LYS 49 HE3 0.02 -0.12 -0.07 -0.04 2.99 2.78 3hqbA1 ALA 50 H 0.06 0.44 -0.02 -0.55 8.40 8.33 3hqbA1 ALA 50 HA 0.03 -0.08 0.37 -0.75 4.34 3.90 3hqbA1 ALA 50 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3hqbA1 PHE 51 H 0.21 0.84 -0.14 -0.55 8.34 8.69 3hqbA1 PHE 51 HA 0.01 0.34 0.46 -0.75 4.62 4.69 3hqbA1 PHE 51 HB2 0.02 -0.09 0.13 -0.04 3.15 3.17 3hqbA1 PHE 51 HB3 0.01 0.10 0.19 -0.04 3.06 3.32 3hqbA1 PHE 51 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 3hqbA1 PHE 51 HE2 0.01 -0.06 -0.21 -0.04 7.38 7.08 3hqbA1 PHE 51 HZ 0.00 0.04 -0.16 -0.04 7.32 7.16 3hqbA1 THR 52 H 0.24 0.65 -0.02 -0.55 8.28 8.61 3hqbA1 THR 52 HA 0.16 -0.06 0.34 -0.75 4.39 4.06 3hqbA1 THR 52 HB 0.08 0.04 0.26 -0.04 4.32 4.65 3hqbA1 THR 52 HG23 0.05 -0.05 -0.12 -0.04 1.22 1.07 3hqbA1 GLU 53 H 0.03 0.54 0.06 -0.55 8.60 8.69 3hqbA1 GLU 53 HA -0.01 -0.08 0.35 -0.75 4.29 3.80 3hqbA1 GLU 53 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 3hqbA1 GLU 53 HB3 -0.00 0.17 0.13 -0.04 1.99 2.25 3hqbA1 GLU 53 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.13 3hqbA1 GLU 53 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.14 3hqbA1 CYS 54 H -0.06 0.50 -0.13 -0.55 8.50 8.26 3hqbA1 CYS 54 HA -0.07 -0.11 0.33 -0.75 4.58 3.98 3hqbA1 CYS 54 HB2 -0.17 0.25 0.13 -0.04 2.97 3.15 3hqbA1 CYS 54 HB3 -0.13 -0.06 -0.04 -0.04 2.97 2.71 3hqbA1 CYS 55 H -0.23 0.58 -0.09 -0.55 8.50 8.21 3hqbA1 CYS 55 HA -0.19 0.21 0.49 -0.75 4.58 4.34 3hqbA1 CYS 55 HB2 -0.45 0.11 0.27 -0.04 2.97 2.85 3hqbA1 CYS 55 HB3 -0.11 -0.12 0.30 -0.04 2.97 3.00 3hqbA1 VAL 56 H -0.05 0.49 0.07 -0.55 8.24 8.20 3hqbA1 VAL 56 HA -0.03 -0.08 0.35 -0.75 4.13 3.63 3hqbA1 VAL 56 HB -0.02 0.10 0.13 -0.04 2.12 2.29 3hqbA1 VAL 56 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3hqbA1 VAL 56 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 3hqbA1 VAL 57 H -0.04 0.71 -0.08 -0.55 8.24 8.28 3hqbA1 VAL 57 HA -0.03 -0.06 0.39 -0.75 4.13 3.67 3hqbA1 VAL 57 HB -0.05 0.10 0.16 -0.04 2.12 2.29 3hqbA1 VAL 57 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.74 3hqbA1 VAL 57 HG23 -0.03 0.02 0.01 -0.04 0.95 0.92 3hqbA1 ALA 58 H -0.07 0.66 0.08 -0.55 8.40 8.52 3hqbA1 ALA 58 HA -0.05 -0.09 0.41 -0.75 4.34 3.85 3hqbA1 ALA 58 HB3 -0.09 0.03 0.19 -0.04 1.41 1.50 3hqbA1 SER 59 H -0.06 0.76 -0.03 -0.55 8.46 8.58 3hqbA1 SER 59 HA -0.04 -0.03 0.40 -0.75 4.49 4.07 3hqbA1 SER 59 HB2 -0.03 0.11 0.20 -0.04 3.95 4.19 3hqbA1 SER 59 HB3 -0.02 -0.10 0.04 -0.04 3.93 3.81 3hqbA1 GLN 60 H -0.03 0.62 -0.03 -0.55 8.47 8.48 3hqbA1 GLN 60 HA -0.02 -0.07 0.41 -0.75 4.36 3.93 3hqbA1 GLN 60 HB2 -0.02 0.18 0.18 -0.04 2.15 2.45 3hqbA1 GLN 60 HB3 -0.01 -0.11 0.08 -0.04 2.02 1.93 3hqbA1 GLN 60 HG2 -0.01 -0.12 0.10 -0.04 2.40 2.32 3hqbA1 GLN 60 HG3 -0.02 0.51 0.14 -0.04 2.39 2.98 3hqbA1 GLN 60 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.88 3hqbA1 GLN 60 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 3hqbA1 LEU 61 H -0.03 0.58 -0.11 -0.55 8.37 8.26 3hqbA1 LEU 61 HA -0.02 -0.02 0.67 -0.75 4.35 4.23 3hqbA1 LEU 61 HB2 -0.03 0.16 0.15 -0.04 1.64 1.88 3hqbA1 LEU 61 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.55 3hqbA1 LEU 61 HG -0.03 0.20 -0.07 -0.04 1.64 1.70 3hqbA1 LEU 61 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 3hqbA1 LEU 61 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 3hqbA1 ARG 62 H -0.03 0.60 -0.02 -0.55 8.46 8.45 3hqbA1 ARG 62 HA -0.02 -0.03 0.60 -0.75 4.34 4.13 3hqbA1 ARG 62 HB2 -0.03 0.27 0.32 -0.04 1.90 2.42 3hqbA1 ARG 62 HB3 -0.02 -0.12 0.08 -0.04 1.80 1.70 3hqbA1 ARG 62 HG2 -0.03 -0.05 0.08 -0.04 1.67 1.63 3hqbA1 ARG 62 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 3hqbA1 ARG 62 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 3hqbA1 ARG 62 HD3 -0.03 -0.08 0.02 -0.04 3.22 3.09 3hqbA1 ALA 63 H -0.02 0.24 -0.53 -0.55 8.40 7.55 3hqbA1 ALA 63 HA -0.01 0.04 0.51 -0.75 4.34 4.13 3hqbA1 ALA 63 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53