============================================================================= 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 11 0.840 11.359 28.562 -8.804 -99.200 -91.000 HIS 13 0.900 3.342 24.655 -14.481 -99.200 -91.000 TYR 21 0.840 9.209 28.506 -25.566 -99.200 -91.000 PHE 49 1.000 16.985 21.168 -23.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hqaB1 GLN 3 HA -0.00 0.00 0.21 -0.75 4.36 3.82 3hqaB1 GLN 3 HB2 0.00 0.00 -0.01 -0.04 2.15 2.10 3hqaB1 GLN 3 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 3hqaB1 GLN 3 HG2 -0.00 0.03 0.05 -0.04 2.40 2.44 3hqaB1 GLN 3 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.39 3hqaB1 GLN 3 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 3hqaB1 GLN 3 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 3hqaB1 LYS 4 H 0.00 0.23 0.16 -0.55 8.42 8.25 3hqaB1 LYS 4 HA 0.00 0.17 0.59 -0.75 4.32 4.33 3hqaB1 LYS 4 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 3hqaB1 LYS 4 HB3 0.00 0.04 0.06 -0.04 1.79 1.86 3hqaB1 LYS 4 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 3hqaB1 LYS 4 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 3hqaB1 LYS 4 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 3hqaB1 LYS 4 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3hqaB1 LYS 4 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3hqaB1 LYS 4 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 3hqaB1 LYS 5 H 0.00 0.16 0.13 -0.55 8.42 8.16 3hqaB1 LYS 5 HA 0.01 0.14 0.62 -0.75 4.32 4.34 3hqaB1 LYS 5 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 3hqaB1 LYS 5 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 3hqaB1 LYS 5 HG2 0.01 -0.02 -0.41 -0.04 1.46 1.00 3hqaB1 LYS 5 HG3 0.01 0.03 0.00 -0.04 1.46 1.45 3hqaB1 LYS 5 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 3hqaB1 LYS 5 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 3hqaB1 LYS 5 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3hqaB1 LYS 5 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 3hqaB1 ILE 6 H 0.00 0.12 -0.27 -0.55 8.25 7.55 3hqaB1 ILE 6 HA 0.00 0.09 0.42 -0.75 4.18 3.93 3hqaB1 ILE 6 HB -0.00 0.05 -0.03 -0.04 1.89 1.87 3hqaB1 ILE 6 HG12 -0.00 0.00 0.02 -0.04 1.49 1.47 3hqaB1 ILE 6 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 3hqaB1 ILE 6 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.73 3hqaB1 ILE 6 HD13 -0.01 0.02 0.01 -0.04 0.88 0.87 3hqaB1 GLU 7 H 0.01 0.30 -0.44 -0.55 8.60 7.92 3hqaB1 GLU 7 HA 0.01 0.04 0.39 -0.75 4.29 3.98 3hqaB1 GLU 7 HB2 0.01 0.17 0.17 -0.04 2.09 2.40 3hqaB1 GLU 7 HB3 0.01 0.11 0.10 -0.04 1.99 2.17 3hqaB1 GLU 7 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 3hqaB1 GLU 7 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 3hqaB1 GLU 8 H 0.01 0.26 -0.36 -0.55 8.60 7.96 3hqaB1 GLU 8 HA 0.02 0.01 0.51 -0.75 4.29 4.07 3hqaB1 GLU 8 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 3hqaB1 GLU 8 HB3 0.01 0.18 0.23 -0.04 1.99 2.37 3hqaB1 GLU 8 HG2 0.02 0.02 -0.28 -0.04 2.34 2.05 3hqaB1 GLU 8 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3hqaB1 ILE 9 H 0.02 0.41 -0.28 -0.55 8.25 7.85 3hqaB1 ILE 9 HA 0.04 0.04 0.57 -0.75 4.18 4.08 3hqaB1 ILE 9 HB 0.01 0.16 0.15 -0.04 1.89 2.16 3hqaB1 ILE 9 HG12 0.02 -0.03 0.00 -0.04 1.49 1.44 3hqaB1 ILE 9 HG13 0.01 0.25 0.06 -0.04 1.21 1.49 3hqaB1 ILE 9 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.88 3hqaB1 ILE 9 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 3hqaB1 ALA 10 H 0.03 0.40 -0.16 -0.55 8.40 8.13 3hqaB1 ALA 10 HA 0.08 0.01 0.47 -0.75 4.34 4.14 3hqaB1 ALA 10 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 3hqaB1 ALA 11 H 0.05 0.53 -0.11 -0.55 8.40 8.33 3hqaB1 ALA 11 HA 0.07 -0.01 0.47 -0.75 4.34 4.12 3hqaB1 ALA 11 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 3hqaB1 LYS 12 H 0.07 0.44 -0.15 -0.55 8.42 8.22 3hqaB1 LYS 12 HA 0.12 0.02 0.44 -0.75 4.32 4.14 3hqaB1 LYS 12 HB2 0.08 0.10 0.10 -0.04 1.87 2.11 3hqaB1 LYS 12 HB3 0.08 -0.03 0.08 -0.04 1.79 1.89 3hqaB1 LYS 12 HG2 0.04 -0.06 0.07 -0.04 1.46 1.46 3hqaB1 LYS 12 HG3 0.04 0.28 0.18 -0.04 1.46 1.92 3hqaB1 LYS 12 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 3hqaB1 LYS 12 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 3hqaB1 LYS 12 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3hqaB1 LYS 12 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3hqaB1 TYR 13 H 0.19 0.43 -0.35 -0.55 8.29 8.00 3hqaB1 TYR 13 HA 0.02 0.05 0.54 -0.75 4.56 4.40 3hqaB1 TYR 13 HB2 0.01 0.02 0.12 -0.04 3.06 3.17 3hqaB1 TYR 13 HB3 0.02 0.18 0.27 -0.04 2.98 3.41 3hqaB1 TYR 13 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 3hqaB1 TYR 13 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.79 3hqaB1 LYS 14 H 0.16 0.80 0.14 -0.55 8.42 8.96 3hqaB1 LYS 14 HA -0.14 -0.05 0.46 -0.75 4.32 3.84 3hqaB1 LYS 14 HB2 0.07 0.10 0.22 -0.04 1.87 2.22 3hqaB1 LYS 14 HB3 0.03 -0.06 0.04 -0.04 1.79 1.77 3hqaB1 LYS 14 HG2 0.10 -0.08 0.06 -0.04 1.46 1.50 3hqaB1 LYS 14 HG3 0.20 0.11 0.08 -0.04 1.46 1.81 3hqaB1 LYS 14 HD2 0.07 0.01 -0.06 -0.04 1.69 1.67 3hqaB1 LYS 14 HD3 0.05 -0.03 0.00 -0.04 1.68 1.67 3hqaB1 LYS 14 HE2 0.09 -0.03 0.01 -0.04 2.99 3.02 3hqaB1 LYS 14 HE3 0.08 0.00 -0.02 -0.04 2.99 3.01 3hqaB1 HIS 15 H 0.11 0.85 -0.11 -0.55 8.41 8.71 3hqaB1 HIS 15 HA -0.03 -0.02 0.43 -0.75 4.63 4.26 3hqaB1 HIS 15 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.25 3hqaB1 HIS 15 HB3 -0.01 0.10 0.13 -0.04 3.20 3.38 3hqaB1 HIS 15 HD2 -0.01 0.05 -0.06 -0.04 6.97 6.90 3hqaB1 HIS 15 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 3hqaB1 SER 16 H -0.11 0.39 -0.43 -0.55 8.46 7.76 3hqaB1 SER 16 HA -0.31 -0.00 0.43 -0.75 4.49 3.86 3hqaB1 SER 16 HB2 -0.05 0.21 0.25 -0.04 3.95 4.31 3hqaB1 SER 16 HB3 -0.22 0.15 0.27 -0.04 3.93 4.08 3hqaB1 VAL 17 H -0.34 0.59 -0.05 -0.55 8.24 7.89 3hqaB1 VAL 17 HA -0.18 0.02 0.46 -0.75 4.13 3.69 3hqaB1 VAL 17 HB -0.25 0.20 0.21 -0.04 2.12 2.23 3hqaB1 VAL 17 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.65 3hqaB1 VAL 17 HG23 -0.55 0.03 0.04 -0.04 0.95 0.42 3hqaB1 VAL 18 H -0.13 0.51 -0.11 -0.55 8.24 7.96 3hqaB1 VAL 18 HA -0.03 -0.02 0.37 -0.75 4.13 3.69 3hqaB1 VAL 18 HB -0.05 0.15 0.13 -0.04 2.12 2.30 3hqaB1 VAL 18 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 3hqaB1 VAL 18 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 3hqaB1 LYS 19 H -0.23 0.51 -0.29 -0.55 8.42 7.85 3hqaB1 LYS 19 HA -0.07 -0.01 0.42 -0.75 4.32 3.91 3hqaB1 LYS 19 HB2 -0.49 0.16 0.18 -0.04 1.87 1.68 3hqaB1 LYS 19 HB3 -0.22 0.13 0.19 -0.04 1.79 1.85 3hqaB1 LYS 19 HG2 -0.08 -0.03 -0.04 -0.04 1.46 1.27 3hqaB1 LYS 19 HG3 -0.07 -0.04 0.05 -0.04 1.46 1.37 3hqaB1 LYS 19 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.53 3hqaB1 LYS 19 HD3 -0.16 0.02 0.02 -0.04 1.68 1.51 3hqaB1 LYS 19 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 3hqaB1 LYS 19 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3hqaB1 LYS 20 H -0.09 0.58 -0.07 -0.55 8.42 8.29 3hqaB1 LYS 20 HA 0.01 0.01 0.33 -0.75 4.32 3.92 3hqaB1 LYS 20 HB2 -0.03 0.07 0.19 -0.04 1.87 2.05 3hqaB1 LYS 20 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 3hqaB1 LYS 20 HG2 -0.09 0.13 0.10 -0.04 1.46 1.57 3hqaB1 LYS 20 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.32 3hqaB1 LYS 20 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 3hqaB1 LYS 20 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 3hqaB1 LYS 20 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 3hqaB1 LYS 20 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.89 3hqaB1 CYS 21 H 0.02 0.50 -0.17 -0.55 8.50 8.30 3hqaB1 CYS 21 HA 0.17 0.03 0.38 -0.75 4.58 4.41 3hqaB1 CYS 21 HB2 0.06 0.03 0.17 -0.04 2.97 3.19 3hqaB1 CYS 21 HB3 0.17 0.08 0.11 -0.04 2.97 3.29 3hqaB1 CYS 22 H 0.04 0.54 -0.12 -0.55 8.50 8.41 3hqaB1 CYS 22 HA -0.03 0.13 0.34 -0.75 4.58 4.26 3hqaB1 CYS 22 HB2 0.01 -0.03 0.10 -0.04 2.97 3.01 3hqaB1 CYS 22 HB3 0.02 0.11 0.18 -0.04 2.97 3.24 3hqaB1 TYR 23 H 0.13 0.59 -0.07 -0.55 8.29 8.39 3hqaB1 TYR 23 HA -0.04 -0.01 0.40 -0.75 4.56 4.16 3hqaB1 TYR 23 HB2 -0.03 -0.00 0.11 -0.04 3.06 3.09 3hqaB1 TYR 23 HB3 -0.02 0.11 0.14 -0.04 2.98 3.17 3hqaB1 TYR 23 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 3hqaB1 TYR 23 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 3hqaB1 ASP 24 H 0.15 0.54 -0.19 -0.55 8.40 8.36 3hqaB1 ASP 24 HA 0.00 -0.01 0.40 -0.75 4.63 4.27 3hqaB1 ASP 24 HB2 0.28 0.06 0.17 -0.04 2.71 3.18 3hqaB1 ASP 24 HB3 0.28 -0.03 -0.02 -0.04 2.70 2.88 3hqaB1 GLY 25 H -0.20 0.55 -0.05 -0.55 8.43 8.18 3hqaB1 GLY 25 HA2 -1.25 -0.03 0.50 -0.51 4.01 2.73 3hqaB1 GLY 25 HA3 -0.96 0.08 0.43 -0.51 4.01 3.05 3hqaB1 ALA 26 H -0.25 0.44 -0.29 -0.55 8.40 7.76 3hqaB1 ALA 26 HA -0.19 0.03 0.41 -0.75 4.34 3.84 3hqaB1 ALA 26 HB3 -0.17 -0.03 0.04 -0.04 1.41 1.21 3hqaB1 CYS 27 H -0.27 0.33 -0.30 -0.55 8.50 7.71 3hqaB1 CYS 27 HA -0.19 -0.03 0.69 -0.75 4.58 4.30 3hqaB1 CYS 27 HB2 -0.21 0.11 0.16 -0.04 2.97 2.99 3hqaB1 CYS 27 HB3 -0.12 -0.01 0.02 -0.04 2.97 2.81 3hqaB1 VAL 28 H -0.08 0.02 0.17 -0.55 8.24 7.80 3hqaB1 VAL 28 HA -0.06 0.09 0.16 -0.75 4.13 3.57 3hqaB1 VAL 28 HB -0.03 -0.04 0.05 -0.04 2.12 2.05 3hqaB1 VAL 28 HG13 -0.02 -0.04 0.00 -0.04 0.97 0.87 3hqaB1 VAL 28 HG23 -0.05 0.02 0.10 -0.04 0.95 0.98 3hqaB1 ASN 29 H -0.02 0.17 -0.05 -0.55 8.53 8.08 3hqaB1 ASN 29 HA -0.00 0.02 0.45 -0.75 4.76 4.47 3hqaB1 ASN 29 HB2 0.01 0.28 -0.10 -0.04 2.88 3.03 3hqaB1 ASN 29 HB3 0.01 0.06 0.15 -0.04 2.79 2.97 3hqaB1 ASN 29 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 3hqaB1 ASN 29 HD22 0.03 0.12 0.02 -0.04 7.74 7.87 3hqaB1 ASN 30 H -0.01 0.18 0.08 -0.55 8.53 8.23 3hqaB1 ASN 30 HA -0.01 0.12 0.30 -0.75 4.76 4.42 3hqaB1 ASN 30 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.89 3hqaB1 ASN 30 HB3 -0.00 0.05 0.02 -0.04 2.79 2.82 3hqaB1 ASN 30 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 3hqaB1 ASN 30 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 3hqaB1 ASP 31 H 0.00 -0.01 -0.39 -0.55 8.40 7.45 3hqaB1 ASP 31 HA 0.00 0.05 0.41 -0.75 4.63 4.33 3hqaB1 ASP 31 HB2 0.01 0.02 -0.00 -0.04 2.71 2.69 3hqaB1 ASP 31 HB3 0.01 0.01 0.02 -0.04 2.70 2.69 3hqaB1 GLU 32 H 0.01 0.54 -0.21 -0.55 8.60 8.40 3hqaB1 GLU 32 HA 0.01 0.16 1.05 -0.75 4.29 4.75 3hqaB1 GLU 32 HB2 0.03 0.05 -0.01 -0.04 2.09 2.12 3hqaB1 GLU 32 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 3hqaB1 GLU 32 HG2 0.01 0.05 -0.19 -0.04 2.34 2.18 3hqaB1 GLU 32 HG3 0.01 -0.15 -0.41 -0.04 2.34 1.75 3hqaB1 THR 33 H 0.02 0.08 0.16 -0.55 8.28 7.99 3hqaB1 THR 33 HA 0.01 0.24 0.70 -0.75 4.39 4.58 3hqaB1 THR 33 HB 0.01 -0.06 0.16 -0.04 4.32 4.40 3hqaB1 THR 33 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 3hqaB1 CYS 34 H 0.02 0.19 0.15 -0.55 8.50 8.32 3hqaB1 CYS 34 HA 0.09 0.19 0.41 -0.75 4.58 4.52 3hqaB1 CYS 34 HB2 0.02 -0.09 0.12 -0.04 2.97 2.98 3hqaB1 CYS 34 HB3 0.04 0.05 -0.02 -0.04 2.97 2.99 3hqaB1 GLU 35 H 0.04 0.09 -0.07 -0.55 8.60 8.11 3hqaB1 GLU 35 HA 0.05 0.09 0.37 -0.75 4.29 4.05 3hqaB1 GLU 35 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 3hqaB1 GLU 35 HB3 0.02 -0.03 0.01 -0.04 1.99 1.96 3hqaB1 GLU 35 HG2 0.02 0.03 -0.11 -0.04 2.34 2.23 3hqaB1 GLU 35 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 3hqaB1 GLN 36 H 0.04 0.04 -0.43 -0.55 8.47 7.57 3hqaB1 GLN 36 HA 0.01 0.09 0.41 -0.75 4.36 4.12 3hqaB1 GLN 36 HB2 0.03 0.07 0.11 -0.04 2.15 2.31 3hqaB1 GLN 36 HB3 0.01 0.05 -0.01 -0.04 2.02 2.03 3hqaB1 GLN 36 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 3hqaB1 GLN 36 HG3 0.02 -0.11 -0.00 -0.04 2.39 2.25 3hqaB1 GLN 36 HE21 0.01 0.07 0.05 -0.04 6.97 7.05 3hqaB1 GLN 36 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3hqaB1 ARG 37 H 0.08 0.51 -0.11 -0.55 8.46 8.39 3hqaB1 ARG 37 HA 0.01 0.03 0.41 -0.75 4.34 4.05 3hqaB1 ARG 37 HB2 0.32 0.07 0.10 -0.04 1.90 2.36 3hqaB1 ARG 37 HB3 0.18 -0.02 0.00 -0.04 1.80 1.92 3hqaB1 ARG 37 HG2 0.08 -0.05 -0.03 -0.04 1.67 1.63 3hqaB1 ARG 37 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.63 3hqaB1 ARG 37 HD2 0.06 0.01 -0.07 -0.04 3.22 3.18 3hqaB1 ARG 37 HD3 0.11 -0.01 -0.18 -0.04 3.22 3.09 3hqaB1 ALA 38 H 0.11 0.61 -0.12 -0.55 8.40 8.45 3hqaB1 ALA 38 HA -0.45 -0.00 0.30 -0.75 4.34 3.43 3hqaB1 ALA 38 HB3 0.11 -0.00 0.03 -0.04 1.41 1.51 3hqaB1 ALA 39 H -0.02 0.36 -0.35 -0.55 8.40 7.84 3hqaB1 ALA 39 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3hqaB1 ALA 39 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3hqaB1 ARG 40 H -0.07 0.36 -0.38 -0.55 8.46 7.81 3hqaB1 ARG 40 HA -0.04 0.05 0.43 -0.75 4.34 4.03 3hqaB1 ARG 40 HB2 -0.08 0.13 0.04 -0.04 1.90 1.96 3hqaB1 ARG 40 HB3 -0.05 -0.10 0.07 -0.04 1.80 1.69 3hqaB1 ARG 40 HG2 -0.02 -0.06 -0.00 -0.04 1.67 1.54 3hqaB1 ARG 40 HG3 -0.03 0.12 0.05 -0.04 1.67 1.76 3hqaB1 ARG 40 HD2 -0.02 0.04 0.03 -0.04 3.22 3.22 3hqaB1 ARG 40 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 3hqaB1 ILE 41 H -0.15 0.40 -0.33 -0.55 8.25 7.62 3hqaB1 ILE 41 HA -0.12 -0.08 0.48 -0.75 4.18 3.70 3hqaB1 ILE 41 HB -0.18 0.21 0.13 -0.04 1.89 2.01 3hqaB1 ILE 41 HG12 -0.32 -0.09 -0.01 -0.04 1.49 1.02 3hqaB1 ILE 41 HG13 -0.36 0.09 -0.00 -0.04 1.21 0.89 3hqaB1 ILE 41 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.61 3hqaB1 ILE 41 HD13 -0.97 -0.02 -0.02 -0.04 0.88 -0.17 3hqaB1 SER 42 H -0.06 0.02 0.22 -0.55 8.46 8.09 3hqaB1 SER 42 HA -0.03 0.30 0.97 -0.75 4.49 4.97 3hqaB1 SER 42 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 3hqaB1 SER 42 HB3 -0.03 0.09 0.03 -0.04 3.93 3.98 3hqaB1 LEU 43 H -0.04 -0.03 -0.01 -0.55 8.37 7.74 3hqaB1 LEU 43 HA -0.01 0.16 0.76 -0.75 4.35 4.50 3hqaB1 LEU 43 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 3hqaB1 LEU 43 HB3 -0.00 -0.11 0.18 -0.04 1.64 1.66 3hqaB1 LEU 43 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 3hqaB1 LEU 43 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3hqaB1 LEU 43 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.79 3hqaB1 GLY 44 H 0.00 0.02 0.12 -0.55 8.43 8.02 3hqaB1 GLY 44 HA2 -0.00 0.24 0.24 -0.51 4.01 3.97 3hqaB1 GLY 44 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 3hqaB1 PRO 45 HA 0.00 0.14 0.41 -0.51 4.44 4.49 3hqaB1 PRO 45 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 3hqaB1 PRO 45 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 3hqaB1 PRO 45 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 3hqaB1 PRO 45 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 3hqaB1 PRO 45 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 3hqaB1 PRO 45 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 3hqaB1 ARG 46 H 0.01 0.12 -0.19 -0.55 8.46 7.85 3hqaB1 ARG 46 HA 0.01 0.09 0.34 -0.75 4.34 4.04 3hqaB1 ARG 46 HB2 0.01 0.04 0.08 -0.04 1.90 2.00 3hqaB1 ARG 46 HB3 0.00 -0.08 0.05 -0.04 1.80 1.74 3hqaB1 ARG 46 HG2 -0.00 0.00 -0.23 -0.04 1.67 1.40 3hqaB1 ARG 46 HG3 0.01 0.03 0.01 -0.04 1.67 1.67 3hqaB1 ARG 46 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 3hqaB1 ARG 46 HD3 -0.01 0.08 -0.00 -0.04 3.22 3.24 3hqaB1 CYS 47 H 0.00 0.07 -0.19 -0.55 8.50 7.84 3hqaB1 CYS 47 HA 0.02 0.06 0.45 -0.75 4.58 4.35 3hqaB1 CYS 47 HB2 -0.01 -0.06 0.05 -0.04 2.97 2.91 3hqaB1 CYS 47 HB3 -0.01 0.14 -0.03 -0.04 2.97 3.03 3hqaB1 ILE 48 H 0.00 0.49 -0.24 -0.55 8.25 7.95 3hqaB1 ILE 48 HA 0.01 0.04 0.36 -0.75 4.18 3.84 3hqaB1 ILE 48 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 3hqaB1 ILE 48 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.36 3hqaB1 ILE 48 HG13 -0.03 0.04 -0.16 -0.04 1.21 1.02 3hqaB1 ILE 48 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 3hqaB1 ILE 48 HD13 -0.02 0.00 -0.22 -0.04 0.88 0.60 3hqaB1 LYS 49 H 0.03 0.87 0.00 -0.55 8.42 8.78 3hqaB1 LYS 49 HA 0.05 0.02 0.47 -0.75 4.32 4.10 3hqaB1 LYS 49 HB2 0.03 0.07 0.14 -0.04 1.87 2.06 3hqaB1 LYS 49 HB3 0.03 -0.04 0.02 -0.04 1.79 1.75 3hqaB1 LYS 49 HG2 0.02 -0.03 0.02 -0.04 1.46 1.44 3hqaB1 LYS 49 HG3 0.02 0.13 0.06 -0.04 1.46 1.63 3hqaB1 LYS 49 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3hqaB1 LYS 49 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 3hqaB1 LYS 49 HE2 0.01 -0.06 -0.21 -0.04 2.99 2.69 3hqaB1 LYS 49 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.80 3hqaB1 ALA 50 H 0.05 0.50 -0.12 -0.55 8.40 8.29 3hqaB1 ALA 50 HA 0.03 0.00 0.39 -0.75 4.34 4.01 3hqaB1 ALA 50 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 3hqaB1 PHE 51 H 0.19 0.67 -0.15 -0.55 8.34 8.49 3hqaB1 PHE 51 HA -0.01 0.18 0.30 -0.75 4.62 4.34 3hqaB1 PHE 51 HB2 -0.01 -0.03 0.08 -0.04 3.15 3.15 3hqaB1 PHE 51 HB3 -0.01 0.09 0.13 -0.04 3.06 3.23 3hqaB1 PHE 51 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.13 3hqaB1 PHE 51 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 3hqaB1 PHE 51 HZ -0.01 0.02 -0.09 -0.04 7.32 7.19 3hqaB1 THR 52 H 0.18 0.46 -0.32 -0.55 8.28 8.04 3hqaB1 THR 52 HA 0.11 -0.00 0.30 -0.75 4.39 4.05 3hqaB1 THR 52 HB 0.07 0.06 0.18 -0.04 4.32 4.58 3hqaB1 THR 52 HG23 0.05 -0.04 -0.10 -0.04 1.22 1.09 3hqaB1 GLU 53 H 0.03 0.72 0.08 -0.55 8.60 8.88 3hqaB1 GLU 53 HA -0.01 -0.02 0.41 -0.75 4.29 3.92 3hqaB1 GLU 53 HB2 0.00 0.07 0.15 -0.04 2.09 2.26 3hqaB1 GLU 53 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 3hqaB1 GLU 53 HG2 0.01 -0.05 0.04 -0.04 2.34 2.29 3hqaB1 GLU 53 HG3 0.02 -0.00 0.11 -0.04 2.34 2.42 3hqaB1 CYS 54 H -0.06 0.53 -0.27 -0.55 8.50 8.15 3hqaB1 CYS 54 HA -0.06 -0.01 0.41 -0.75 4.58 4.16 3hqaB1 CYS 54 HB2 -0.12 0.17 0.23 -0.04 2.97 3.21 3hqaB1 CYS 54 HB3 -0.11 0.03 -0.01 -0.04 2.97 2.84 3hqaB1 CYS 55 H -0.25 0.62 -0.03 -0.55 8.50 8.30 3hqaB1 CYS 55 HA -0.22 0.25 0.34 -0.75 4.58 4.19 3hqaB1 CYS 55 HB2 -0.68 0.09 0.23 -0.04 2.97 2.56 3hqaB1 CYS 55 HB3 -0.20 -0.04 0.19 -0.04 2.97 2.87 3hqaB1 VAL 56 H -0.07 0.62 -0.12 -0.55 8.24 8.13 3hqaB1 VAL 56 HA -0.04 -0.03 0.39 -0.75 4.13 3.70 3hqaB1 VAL 56 HB -0.02 0.14 0.16 -0.04 2.12 2.36 3hqaB1 VAL 56 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3hqaB1 VAL 56 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 3hqaB1 VAL 57 H -0.05 0.48 -0.08 -0.55 8.24 8.04 3hqaB1 VAL 57 HA -0.03 -0.01 0.44 -0.75 4.13 3.78 3hqaB1 VAL 57 HB -0.04 0.11 0.15 -0.04 2.12 2.29 3hqaB1 VAL 57 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 3hqaB1 VAL 57 HG23 -0.02 0.02 0.08 -0.04 0.95 0.99 3hqaB1 ALA 58 H -0.07 0.66 -0.10 -0.55 8.40 8.35 3hqaB1 ALA 58 HA -0.05 -0.02 0.55 -0.75 4.34 4.07 3hqaB1 ALA 58 HB3 -0.09 0.04 0.15 -0.04 1.41 1.46 3hqaB1 SER 59 H -0.06 0.57 -0.22 -0.55 8.46 8.21 3hqaB1 SER 59 HA -0.04 0.02 0.56 -0.75 4.49 4.27 3hqaB1 SER 59 HB2 -0.04 0.14 0.22 -0.04 3.95 4.24 3hqaB1 SER 59 HB3 -0.03 -0.10 -0.01 -0.04 3.93 3.76 3hqaB1 GLN 60 H -0.03 0.58 0.02 -0.55 8.47 8.49 3hqaB1 GLN 60 HA -0.02 0.00 0.49 -0.75 4.36 4.08 3hqaB1 GLN 60 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 3hqaB1 GLN 60 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 3hqaB1 GLN 60 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 3hqaB1 GLN 60 HG3 -0.02 0.24 0.14 -0.04 2.39 2.71 3hqaB1 GLN 60 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 3hqaB1 GLN 60 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 3hqaB1 LEU 61 H -0.03 0.37 -0.43 -0.55 8.37 7.74 3hqaB1 LEU 61 HA -0.02 0.02 0.45 -0.75 4.35 4.04 3hqaB1 LEU 61 HB2 -0.03 0.23 0.23 -0.04 1.64 2.03 3hqaB1 LEU 61 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.53 3hqaB1 LEU 61 HG -0.02 0.12 0.08 -0.04 1.64 1.77 3hqaB1 LEU 61 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3hqaB1 LEU 61 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 3hqaB1 ARG 62 H -0.03 0.57 0.05 -0.55 8.46 8.50 3hqaB1 ARG 62 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3hqaB1 ARG 62 HB2 -0.03 0.07 0.17 -0.04 1.90 2.07 3hqaB1 ARG 62 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.74 3hqaB1 ARG 62 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 3hqaB1 ARG 62 HG3 -0.04 0.16 0.11 -0.04 1.67 1.87 3hqaB1 ARG 62 HD2 -0.03 -0.07 0.03 -0.04 3.22 3.11 3hqaB1 ARG 62 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.14 3hqaB1 ALA 63 H -0.02 0.41 -0.46 -0.55 8.40 7.79 3hqaB1 ALA 63 HA -0.01 0.07 0.57 -0.75 4.34 4.21 3hqaB1 ALA 63 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3hqaB1 ASN 64 H -0.01 0.54 -0.05 -0.55 8.53 8.46 3hqaB1 ASN 64 HA -0.01 -0.03 0.47 -0.75 4.76 4.44 3hqaB1 ASN 64 HB2 -0.01 0.17 0.20 -0.04 2.88 3.20 3hqaB1 ASN 64 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 3hqaB1 ASN 64 HD21 -0.01 -0.09 0.00 -0.04 7.03 6.89 3hqaB1 ASN 64 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.66 3hqaB1 ILE 65 H -0.01 0.19 -0.93 -0.55 8.25 6.95 3hqaB1 ILE 65 HA -0.01 0.09 0.65 -0.75 4.18 4.15 3hqaB1 ILE 65 HB -0.01 0.16 0.09 -0.04 1.89 2.09 3hqaB1 ILE 65 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 3hqaB1 ILE 65 HG13 -0.01 0.36 -0.01 -0.04 1.21 1.51 3hqaB1 ILE 65 HG23 -0.01 -0.03 0.13 -0.04 0.93 0.98 3hqaB1 ILE 65 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.75 3hqaB1 SER 66 H -0.01 0.18 -0.75 -0.55 8.46 7.34 3hqaB1 SER 66 HA -0.01 0.12 0.53 -0.75 4.49 4.38 3hqaB1 SER 66 HB2 -0.01 0.11 0.07 -0.04 3.95 4.08 3hqaB1 SER 66 HB3 -0.01 -0.09 0.07 -0.04 3.93 3.86