============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 47 0.840 0.243 -17.818 5.605 -99.200 -91.000 PHE 66 1.000 -1.071 -1.050 14.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw0A3 LEU 1 HA -0.07 -0.07 0.26 -0.75 4.35 3.72 1aw0A3 LEU 1 HB2 -0.03 -0.00 0.07 -0.04 1.64 1.64 1aw0A3 LEU 1 HB3 -0.04 -0.04 0.08 -0.04 1.64 1.60 1aw0A3 LEU 1 HG -0.05 0.03 -0.20 -0.04 1.64 1.38 1aw0A3 LEU 1 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1aw0A3 LEU 1 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1aw0A3 THR 2 H -0.07 0.17 0.06 -0.55 8.28 7.89 1aw0A3 THR 2 HA -0.12 0.21 0.73 -0.75 4.39 4.46 1aw0A3 THR 2 HB -0.05 0.00 0.11 -0.04 4.32 4.34 1aw0A3 THR 2 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.10 1aw0A3 GLN 3 H -0.32 0.47 0.23 -0.55 8.47 8.30 1aw0A3 GLN 3 HA -0.10 0.09 0.72 -0.75 4.36 4.31 1aw0A3 GLN 3 HB2 -0.65 0.06 0.06 -0.04 2.15 1.58 1aw0A3 GLN 3 HB3 -0.17 -0.04 0.05 -0.04 2.02 1.82 1aw0A3 GLN 3 HG2 -0.10 -0.03 -0.00 -0.04 2.40 2.23 1aw0A3 GLN 3 HG3 -0.06 -0.01 0.02 -0.04 2.39 2.30 1aw0A3 GLN 3 HE21 -0.06 0.02 -0.21 -0.04 6.97 6.68 1aw0A3 GLN 3 HE22 -0.07 0.06 -0.22 -0.04 7.69 7.42 1aw0A3 GLU 4 H 0.04 0.22 0.22 -0.55 8.60 8.55 1aw0A3 GLU 4 HA 0.24 0.25 0.92 -0.75 4.29 4.94 1aw0A3 GLU 4 HB2 0.04 0.04 -0.16 -0.04 2.09 1.97 1aw0A3 GLU 4 HB3 0.05 -0.04 0.02 -0.04 1.99 1.97 1aw0A3 GLU 4 HG2 0.06 -0.04 -0.26 -0.04 2.34 2.06 1aw0A3 GLU 4 HG3 0.08 0.08 -0.35 -0.04 2.34 2.11 1aw0A3 THR 5 H 0.15 0.71 0.29 -0.55 8.28 8.88 1aw0A3 THR 5 HA 0.06 0.18 0.84 -0.75 4.39 4.72 1aw0A3 THR 5 HB 0.04 -0.01 -0.11 -0.04 4.32 4.20 1aw0A3 THR 5 HG23 -0.29 -0.00 -0.08 -0.04 1.22 0.81 1aw0A3 VAL 6 H 0.01 0.69 0.23 -0.55 8.24 8.62 1aw0A3 VAL 6 HA -0.01 0.21 0.96 -0.75 4.13 4.54 1aw0A3 VAL 6 HB -0.00 -0.09 0.12 -0.04 2.12 2.11 1aw0A3 VAL 6 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1aw0A3 VAL 6 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1aw0A3 ILE 7 H -0.03 0.69 0.26 -0.55 8.25 8.63 1aw0A3 ILE 7 HA -0.02 0.01 0.95 -0.75 4.18 4.36 1aw0A3 ILE 7 HB -0.04 0.01 0.10 -0.04 1.89 1.92 1aw0A3 ILE 7 HG12 -0.06 -0.04 -0.14 -0.04 1.49 1.21 1aw0A3 ILE 7 HG13 -0.06 -0.02 -0.34 -0.04 1.21 0.74 1aw0A3 ILE 7 HG23 -0.02 0.03 -0.21 -0.04 0.93 0.68 1aw0A3 ILE 7 HD13 -0.09 -0.00 -0.08 -0.04 0.88 0.66 1aw0A3 ASN 8 H -0.01 0.44 0.19 -0.55 8.53 8.60 1aw0A3 ASN 8 HA -0.02 0.09 0.70 -0.75 4.76 4.78 1aw0A3 ASN 8 HB2 -0.00 0.01 0.11 -0.04 2.88 2.95 1aw0A3 ASN 8 HB3 -0.00 0.06 0.05 -0.04 2.79 2.86 1aw0A3 ASN 8 HD21 -0.00 0.10 -0.11 -0.04 7.03 6.98 1aw0A3 ASN 8 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.66 1aw0A3 ILE 9 H -0.02 0.67 0.24 -0.55 8.25 8.59 1aw0A3 ILE 9 HA 0.01 0.20 0.69 -0.75 4.18 4.32 1aw0A3 ILE 9 HB -0.10 -0.07 -0.14 -0.04 1.89 1.54 1aw0A3 ILE 9 HG12 -0.03 0.05 -0.33 -0.04 1.49 1.14 1aw0A3 ILE 9 HG13 -0.05 0.06 -0.35 -0.04 1.21 0.84 1aw0A3 ILE 9 HG23 -0.15 -0.01 -0.34 -0.04 0.93 0.39 1aw0A3 ILE 9 HD13 -0.11 -0.01 -0.21 -0.04 0.88 0.51 1aw0A3 ASP 10 H 0.04 0.68 0.15 -0.55 8.40 8.72 1aw0A3 ASP 10 HA 0.02 0.08 0.87 -0.75 4.63 4.84 1aw0A3 ASP 10 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 1aw0A3 ASP 10 HB3 0.03 0.08 0.15 -0.04 2.70 2.92 1aw0A3 GLY 11 H 0.05 0.15 0.15 -0.55 8.43 8.23 1aw0A3 GLY 11 HA2 0.09 0.03 0.28 -0.51 4.01 3.89 1aw0A3 GLY 11 HA3 0.17 0.18 0.69 -0.51 4.01 4.54 1aw0A3 MET 12 H 0.02 0.10 -0.09 -0.55 8.47 7.96 1aw0A3 MET 12 HA -0.02 0.16 0.47 -0.75 4.52 4.37 1aw0A3 MET 12 HB2 -0.07 0.00 0.12 -0.04 2.15 2.16 1aw0A3 MET 12 HB3 -0.13 -0.06 -0.06 -0.04 2.03 1.74 1aw0A3 MET 12 HG2 -0.56 0.05 -0.28 -0.04 2.63 1.80 1aw0A3 MET 12 HG3 -0.16 0.10 -0.30 -0.04 2.56 2.16 1aw0A3 MET 12 HE3 -0.08 0.06 -0.16 -0.04 2.10 1.88 1aw0A3 THR 13 H 0.15 0.55 0.04 -0.55 8.28 8.47 1aw0A3 THR 13 HA 0.04 -0.00 0.39 -0.75 4.39 4.06 1aw0A3 THR 13 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 1aw0A3 THR 13 HG23 0.05 0.03 -0.02 -0.04 1.22 1.24 1aw0A3 CYS 14 H 0.01 0.23 0.28 -0.55 8.50 8.48 1aw0A3 CYS 14 HA 0.01 0.06 0.40 -0.75 4.58 4.29 1aw0A3 CYS 14 HB2 0.02 0.05 -0.22 -0.04 2.97 2.78 1aw0A3 CYS 14 HB3 0.02 0.07 0.16 -0.04 2.97 3.18 1aw0A3 ASN 15 H 0.00 0.20 0.16 -0.55 8.53 8.35 1aw0A3 ASN 15 HA -0.01 0.05 0.38 -0.75 4.76 4.42 1aw0A3 ASN 15 HB2 -0.00 0.05 0.09 -0.04 2.88 2.98 1aw0A3 ASN 15 HB3 -0.00 0.03 0.16 -0.04 2.79 2.93 1aw0A3 ASN 15 HD21 0.00 0.01 -0.23 -0.04 7.03 6.76 1aw0A3 ASN 15 HD22 0.00 0.04 -0.08 -0.04 7.74 7.67 1aw0A3 SER 16 H 0.01 0.08 -0.39 -0.55 8.46 7.62 1aw0A3 SER 16 HA 0.02 0.06 0.40 -0.75 4.49 4.22 1aw0A3 SER 16 HB2 0.04 0.13 0.07 -0.04 3.95 4.15 1aw0A3 SER 16 HB3 0.03 0.05 0.02 -0.04 3.93 4.00 1aw0A3 CYS 17 H 0.03 0.45 -0.24 -0.55 8.50 8.20 1aw0A3 CYS 17 HA 0.12 0.09 0.37 -0.75 4.58 4.41 1aw0A3 CYS 17 HB2 0.00 0.06 -0.23 -0.04 2.97 2.77 1aw0A3 CYS 17 HB3 -0.10 0.00 -0.08 -0.04 2.97 2.76 1aw0A3 VAL 18 H -0.04 0.27 -0.26 -0.55 8.24 7.66 1aw0A3 VAL 18 HA -0.11 0.03 0.30 -0.75 4.13 3.59 1aw0A3 VAL 18 HB -0.03 0.08 0.13 -0.04 2.12 2.26 1aw0A3 VAL 18 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.84 1aw0A3 VAL 18 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1aw0A3 GLN 19 H -0.02 0.62 -0.17 -0.55 8.47 8.35 1aw0A3 GLN 19 HA -0.01 -0.00 0.39 -0.75 4.36 3.98 1aw0A3 GLN 19 HB2 -0.00 -0.00 0.11 -0.04 2.15 2.21 1aw0A3 GLN 19 HB3 0.01 0.13 0.15 -0.04 2.02 2.26 1aw0A3 GLN 19 HG2 0.01 0.02 -0.16 -0.04 2.40 2.22 1aw0A3 GLN 19 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.35 1aw0A3 GLN 19 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1aw0A3 GLN 19 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1aw0A3 SER 20 H 0.01 0.50 -0.17 -0.55 8.46 8.25 1aw0A3 SER 20 HA 0.03 0.01 0.41 -0.75 4.49 4.18 1aw0A3 SER 20 HB2 0.10 0.07 0.16 -0.04 3.95 4.24 1aw0A3 SER 20 HB3 0.09 -0.02 0.01 -0.04 3.93 3.97 1aw0A3 ILE 21 H -0.05 0.64 -0.11 -0.55 8.25 8.18 1aw0A3 ILE 21 HA -0.00 0.01 0.32 -0.75 4.18 3.76 1aw0A3 ILE 21 HB -0.15 0.07 0.07 -0.04 1.89 1.83 1aw0A3 ILE 21 HG12 -0.24 -0.01 -0.07 -0.04 1.49 1.12 1aw0A3 ILE 21 HG13 -0.25 0.07 -0.00 -0.04 1.21 0.99 1aw0A3 ILE 21 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.57 1aw0A3 ILE 21 HD13 -0.96 -0.02 -0.23 -0.04 0.88 -0.37 1aw0A3 GLU 22 H -0.04 0.60 -0.13 -0.55 8.60 8.47 1aw0A3 GLU 22 HA -0.02 -0.07 0.30 -0.75 4.29 3.75 1aw0A3 GLU 22 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1aw0A3 GLU 22 HB3 -0.02 0.08 0.20 -0.04 1.99 2.22 1aw0A3 GLU 22 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1aw0A3 GLU 22 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 1aw0A3 GLY 23 H -0.00 0.61 -0.10 -0.55 8.43 8.39 1aw0A3 GLY 23 HA2 0.00 -0.00 0.33 -0.51 4.01 3.84 1aw0A3 GLY 23 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1aw0A3 VAL 24 H 0.01 0.60 -0.02 -0.55 8.24 8.28 1aw0A3 VAL 24 HA 0.02 0.01 0.31 -0.75 4.13 3.71 1aw0A3 VAL 24 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1aw0A3 VAL 24 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.81 1aw0A3 VAL 24 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1aw0A3 ILE 25 H 0.01 0.57 -0.04 -0.55 8.25 8.24 1aw0A3 ILE 25 HA 0.01 0.00 0.30 -0.75 4.18 3.74 1aw0A3 ILE 25 HB -0.01 0.10 0.02 -0.04 1.89 1.96 1aw0A3 ILE 25 HG12 0.01 0.09 0.06 -0.04 1.49 1.61 1aw0A3 ILE 25 HG13 -0.01 -0.09 -0.06 -0.04 1.21 1.01 1aw0A3 ILE 25 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1aw0A3 ILE 25 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 1aw0A3 SER 26 H 0.00 0.46 -0.22 -0.55 8.46 8.15 1aw0A3 SER 26 HA 0.01 -0.03 0.37 -0.75 4.49 4.09 1aw0A3 SER 26 HB2 0.00 -0.04 0.20 -0.04 3.95 4.07 1aw0A3 SER 26 HB3 0.01 0.11 0.13 -0.04 3.93 4.14 1aw0A3 LYS 27 H 0.01 0.36 -0.42 -0.55 8.42 7.81 1aw0A3 LYS 27 HA 0.01 0.05 0.47 -0.75 4.32 4.09 1aw0A3 LYS 27 HB2 0.01 0.14 0.11 -0.04 1.87 2.09 1aw0A3 LYS 27 HB3 0.01 -0.12 0.12 -0.04 1.79 1.76 1aw0A3 LYS 27 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1aw0A3 LYS 27 HG3 0.01 0.10 0.00 -0.04 1.46 1.53 1aw0A3 LYS 27 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.55 1aw0A3 LYS 27 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1aw0A3 LYS 27 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 1aw0A3 LYS 27 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1aw0A3 LYS 28 H 0.01 0.38 -0.33 -0.55 8.42 7.93 1aw0A3 LYS 28 HA 0.01 0.04 0.57 -0.75 4.32 4.18 1aw0A3 LYS 28 HB2 0.02 0.09 0.08 -0.04 1.87 2.02 1aw0A3 LYS 28 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1aw0A3 LYS 28 HG2 0.01 0.18 -0.00 -0.04 1.46 1.61 1aw0A3 LYS 28 HG3 0.01 -0.13 -0.01 -0.04 1.46 1.29 1aw0A3 LYS 28 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1aw0A3 LYS 28 HD3 0.01 0.04 -0.01 -0.04 1.68 1.69 1aw0A3 LYS 28 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 1aw0A3 LYS 28 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 1aw0A3 PRO 29 HA 0.02 0.07 0.39 -0.51 4.44 4.42 1aw0A3 PRO 29 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1aw0A3 PRO 29 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1aw0A3 PRO 29 HG2 0.02 0.04 0.14 -0.04 2.03 2.19 1aw0A3 PRO 29 HG3 0.01 0.01 0.11 -0.04 2.03 2.13 1aw0A3 PRO 29 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1aw0A3 PRO 29 HD3 0.01 0.18 0.24 -0.04 3.65 4.04 1aw0A3 GLY 30 H 0.03 0.20 0.13 -0.55 8.43 8.24 1aw0A3 GLY 30 HA2 0.04 -0.05 0.39 -0.51 4.01 3.88 1aw0A3 GLY 30 HA3 0.07 0.10 0.62 -0.51 4.01 4.29 1aw0A3 VAL 31 H 0.05 0.39 -0.49 -0.55 8.24 7.64 1aw0A3 VAL 31 HA 0.10 -0.01 0.50 -0.75 4.13 3.97 1aw0A3 VAL 31 HB 0.03 0.32 0.04 -0.04 2.12 2.47 1aw0A3 VAL 31 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 1aw0A3 VAL 31 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.74 1aw0A3 LYS 32 H 0.06 0.52 0.15 -0.55 8.42 8.59 1aw0A3 LYS 32 HA 0.02 0.19 0.76 -0.75 4.32 4.53 1aw0A3 LYS 32 HB2 0.02 -0.00 0.09 -0.04 1.87 1.93 1aw0A3 LYS 32 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1aw0A3 LYS 32 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1aw0A3 LYS 32 HG3 0.02 0.11 -0.47 -0.04 1.46 1.08 1aw0A3 LYS 32 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.52 1aw0A3 LYS 32 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1aw0A3 LYS 32 HE2 -0.01 0.13 -0.20 -0.04 2.99 2.88 1aw0A3 LYS 32 HE3 0.01 -0.00 -0.41 -0.04 2.99 2.54 1aw0A3 SER 33 H 0.02 0.11 0.15 -0.55 8.46 8.20 1aw0A3 SER 33 HA 0.01 0.14 0.71 -0.75 4.49 4.60 1aw0A3 SER 33 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1aw0A3 SER 33 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1aw0A3 ILE 34 H 0.01 0.29 0.22 -0.55 8.25 8.22 1aw0A3 ILE 34 HA 0.01 0.18 0.92 -0.75 4.18 4.54 1aw0A3 ILE 34 HB 0.01 0.04 -0.10 -0.04 1.89 1.80 1aw0A3 ILE 34 HG12 -0.02 -0.08 -0.36 -0.04 1.49 0.98 1aw0A3 ILE 34 HG13 -0.01 -0.05 -0.30 -0.04 1.21 0.80 1aw0A3 ILE 34 HG23 -0.00 0.00 0.03 -0.04 0.93 0.91 1aw0A3 ILE 34 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.61 1aw0A3 ARG 35 H -0.00 0.45 0.05 -0.55 8.46 8.40 1aw0A3 ARG 35 HA -0.01 0.14 0.78 -0.75 4.34 4.50 1aw0A3 ARG 35 HB2 -0.00 -0.02 0.24 -0.04 1.90 2.07 1aw0A3 ARG 35 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.76 1aw0A3 ARG 35 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.47 1aw0A3 ARG 35 HG3 0.00 0.07 -0.38 -0.04 1.67 1.32 1aw0A3 ARG 35 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1aw0A3 ARG 35 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1aw0A3 VAL 36 H -0.02 0.25 -0.01 -0.55 8.24 7.91 1aw0A3 VAL 36 HA -0.04 0.17 0.72 -0.75 4.13 4.23 1aw0A3 VAL 36 HB -0.05 -0.00 0.16 -0.04 2.12 2.19 1aw0A3 VAL 36 HG13 -0.10 0.00 -0.16 -0.04 0.97 0.67 1aw0A3 VAL 36 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.71 1aw0A3 SER 37 H -0.03 0.57 0.31 -0.55 8.46 8.76 1aw0A3 SER 37 HA -0.02 0.06 0.69 -0.75 4.49 4.46 1aw0A3 SER 37 HB2 -0.02 0.09 0.02 -0.04 3.95 4.01 1aw0A3 SER 37 HB3 -0.02 0.07 0.14 -0.04 3.93 4.08 1aw0A3 LEU 38 H -0.03 0.25 0.19 -0.55 8.37 8.24 1aw0A3 LEU 38 HA -0.04 0.14 0.56 -0.75 4.35 4.26 1aw0A3 LEU 38 HB2 -0.03 0.04 0.10 -0.04 1.64 1.71 1aw0A3 LEU 38 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.69 1aw0A3 LEU 38 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 1aw0A3 LEU 38 HD13 -0.02 0.01 0.08 -0.04 0.93 0.95 1aw0A3 LEU 38 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1aw0A3 ALA 39 H -0.02 0.06 -0.02 -0.55 8.40 7.87 1aw0A3 ALA 39 HA -0.01 0.10 0.37 -0.75 4.34 4.05 1aw0A3 ALA 39 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1aw0A3 ASN 40 H -0.01 -0.01 -0.30 -0.55 8.53 7.66 1aw0A3 ASN 40 HA -0.01 0.16 0.56 -0.75 4.76 4.72 1aw0A3 ASN 40 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.78 1aw0A3 ASN 40 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1aw0A3 ASN 40 HD21 -0.01 0.07 -0.05 -0.04 7.03 7.01 1aw0A3 ASN 40 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.62 1aw0A3 SER 41 H -0.02 0.15 -0.66 -0.55 8.46 7.39 1aw0A3 SER 41 HA -0.03 0.01 0.41 -0.75 4.49 4.13 1aw0A3 SER 41 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.92 1aw0A3 SER 41 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 1aw0A3 ASN 42 H -0.03 0.52 0.07 -0.55 8.53 8.54 1aw0A3 ASN 42 HA -0.04 0.03 0.74 -0.75 4.76 4.75 1aw0A3 ASN 42 HB2 -0.02 0.00 -0.15 -0.04 2.88 2.67 1aw0A3 ASN 42 HB3 -0.02 0.17 -0.25 -0.04 2.79 2.64 1aw0A3 ASN 42 HD21 -0.01 0.07 -0.15 -0.04 7.03 6.90 1aw0A3 ASN 42 HD22 -0.01 -0.06 -0.12 -0.04 7.74 7.51 1aw0A3 GLY 43 H -0.04 0.78 0.26 -0.55 8.43 8.89 1aw0A3 GLY 43 HA2 -0.04 0.12 0.76 -0.51 4.01 4.34 1aw0A3 GLY 43 HA3 -0.04 0.03 0.25 -0.51 4.01 3.73 1aw0A3 THR 44 H -0.02 0.61 0.15 -0.55 8.28 8.47 1aw0A3 THR 44 HA -0.00 0.21 0.97 -0.75 4.39 4.81 1aw0A3 THR 44 HB -0.00 0.01 0.23 -0.04 4.32 4.51 1aw0A3 THR 44 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1aw0A3 VAL 45 H 0.00 0.63 0.26 -0.55 8.24 8.59 1aw0A3 VAL 45 HA 0.03 0.06 0.58 -0.75 4.13 4.04 1aw0A3 VAL 45 HB -0.05 -0.05 -0.00 -0.04 2.12 1.97 1aw0A3 VAL 45 HG13 0.02 0.03 -0.27 -0.04 0.97 0.70 1aw0A3 VAL 45 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.70 1aw0A3 GLU 46 H 0.06 0.51 0.20 -0.55 8.60 8.82 1aw0A3 GLU 46 HA 0.13 0.15 0.96 -0.75 4.29 4.78 1aw0A3 GLU 46 HB2 0.04 0.02 0.16 -0.04 2.09 2.26 1aw0A3 GLU 46 HB3 0.04 -0.22 0.25 -0.04 1.99 2.02 1aw0A3 GLU 46 HG2 0.00 0.05 -0.08 -0.04 2.34 2.28 1aw0A3 GLU 46 HG3 0.01 0.07 -0.01 -0.04 2.34 2.37 1aw0A3 TYR 47 H 0.03 0.75 0.30 -0.55 8.29 8.82 1aw0A3 TYR 47 HA -0.00 0.28 0.76 -0.75 4.56 4.85 1aw0A3 TYR 47 HB2 0.00 -0.01 -0.28 -0.04 3.06 2.73 1aw0A3 TYR 47 HB3 -0.00 -0.04 -0.60 -0.04 2.98 2.30 1aw0A3 TYR 47 HD2 -0.00 0.13 -0.44 -0.04 7.15 6.80 1aw0A3 TYR 47 HE2 0.00 0.01 -0.30 -0.04 6.85 6.53 1aw0A3 ASP 48 H 0.08 0.31 0.10 -0.55 8.40 8.34 1aw0A3 ASP 48 HA -0.19 0.43 0.99 -0.75 4.63 5.11 1aw0A3 ASP 48 HB2 -0.03 0.09 0.11 -0.04 2.71 2.84 1aw0A3 ASP 48 HB3 0.01 -0.09 0.28 -0.04 2.70 2.86 1aw0A3 PRO 49 HA 0.22 0.21 0.48 -0.51 4.44 4.84 1aw0A3 PRO 49 HB2 -0.02 0.01 0.06 -0.04 2.28 2.28 1aw0A3 PRO 49 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 1aw0A3 PRO 49 HG2 -0.13 0.05 0.06 -0.04 2.03 1.98 1aw0A3 PRO 49 HG3 -0.23 -0.02 0.05 -0.04 2.03 1.79 1aw0A3 PRO 49 HD2 -0.17 0.20 0.32 -0.04 3.68 3.98 1aw0A3 PRO 49 HD3 -0.57 0.24 0.19 -0.04 3.65 3.46 1aw0A3 LEU 50 H -0.01 0.10 -0.26 -0.55 8.37 7.65 1aw0A3 LEU 50 HA 0.02 0.06 0.38 -0.75 4.35 4.05 1aw0A3 LEU 50 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 1aw0A3 LEU 50 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1aw0A3 LEU 50 HG -0.02 -0.02 0.07 -0.04 1.64 1.63 1aw0A3 LEU 50 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1aw0A3 LEU 50 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1aw0A3 LEU 51 H 0.04 0.25 -0.25 -0.55 8.37 7.87 1aw0A3 LEU 51 HA 0.03 0.11 0.66 -0.75 4.35 4.40 1aw0A3 LEU 51 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 1aw0A3 LEU 51 HB3 0.03 0.01 -0.21 -0.04 1.64 1.43 1aw0A3 LEU 51 HG 0.01 -0.10 -0.15 -0.04 1.64 1.37 1aw0A3 LEU 51 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1aw0A3 LEU 51 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 1aw0A3 THR 52 H 0.12 0.50 0.16 -0.55 8.28 8.51 1aw0A3 THR 52 HA 0.05 0.09 0.52 -0.75 4.39 4.29 1aw0A3 THR 52 HB 0.05 0.35 -0.13 -0.04 4.32 4.56 1aw0A3 THR 52 HG23 0.14 -0.02 -0.24 -0.04 1.22 1.05 1aw0A3 SER 53 H -0.02 0.16 0.16 -0.55 8.46 8.21 1aw0A3 SER 53 HA 0.03 0.26 0.69 -0.75 4.49 4.71 1aw0A3 SER 53 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 1aw0A3 SER 53 HB3 0.04 0.22 -0.21 -0.04 3.93 3.95 1aw0A3 PRO 54 HA -0.26 0.11 0.35 -0.51 4.44 4.13 1aw0A3 PRO 54 HB2 -0.07 0.02 0.04 -0.04 2.28 2.23 1aw0A3 PRO 54 HB3 -0.11 0.05 0.05 -0.04 2.02 1.97 1aw0A3 PRO 54 HG2 -0.03 0.08 0.06 -0.04 2.03 2.10 1aw0A3 PRO 54 HG3 -0.25 0.09 0.02 -0.04 2.03 1.85 1aw0A3 PRO 54 HD2 -0.04 0.10 0.20 -0.04 3.68 3.90 1aw0A3 PRO 54 HD3 -0.14 0.23 0.15 -0.04 3.65 3.85 1aw0A3 GLU 55 H -0.05 0.15 -0.22 -0.55 8.60 7.93 1aw0A3 GLU 55 HA -0.03 0.10 0.39 -0.75 4.29 4.00 1aw0A3 GLU 55 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.06 1aw0A3 GLU 55 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1aw0A3 GLU 55 HG2 -0.01 0.03 0.00 -0.04 2.34 2.31 1aw0A3 GLU 55 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1aw0A3 THR 56 H -0.04 0.06 -0.22 -0.55 8.28 7.54 1aw0A3 THR 56 HA -0.01 0.10 0.43 -0.75 4.39 4.16 1aw0A3 THR 56 HB -0.03 -0.08 0.18 -0.04 4.32 4.35 1aw0A3 THR 56 HG23 -0.00 0.05 -0.01 -0.04 1.22 1.21 1aw0A3 LEU 57 H -0.08 0.52 -0.13 -0.55 8.37 8.14 1aw0A3 LEU 57 HA -0.03 0.08 0.37 -0.75 4.35 4.01 1aw0A3 LEU 57 HB2 -0.13 0.04 0.07 -0.04 1.64 1.58 1aw0A3 LEU 57 HB3 -0.08 -0.00 -0.08 -0.04 1.64 1.44 1aw0A3 LEU 57 HG -0.11 0.00 -0.05 -0.04 1.64 1.44 1aw0A3 LEU 57 HD13 -0.31 -0.03 -0.31 -0.04 0.93 0.24 1aw0A3 LEU 57 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1aw0A3 ARG 58 H -0.05 0.58 -0.12 -0.55 8.46 8.31 1aw0A3 ARG 58 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 1aw0A3 ARG 58 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.84 1aw0A3 ARG 58 HB3 -0.02 0.10 0.13 -0.04 1.80 1.97 1aw0A3 ARG 58 HG2 0.00 0.04 -0.27 -0.04 1.67 1.40 1aw0A3 ARG 58 HG3 0.00 -0.09 -0.26 -0.04 1.67 1.28 1aw0A3 ARG 58 HD2 -0.00 0.15 -0.06 -0.04 3.22 3.27 1aw0A3 ARG 58 HD3 -0.01 -0.17 -0.13 -0.04 3.22 2.86 1aw0A3 GLY 59 H -0.01 0.46 -0.37 -0.55 8.43 7.97 1aw0A3 GLY 59 HA2 0.00 -0.00 0.39 -0.51 4.01 3.89 1aw0A3 GLY 59 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 1aw0A3 ALA 60 H 0.00 0.53 -0.09 -0.55 8.40 8.30 1aw0A3 ALA 60 HA 0.02 0.03 0.42 -0.75 4.34 4.05 1aw0A3 ALA 60 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1aw0A3 ILE 61 H 0.03 0.58 -0.11 -0.55 8.25 8.20 1aw0A3 ILE 61 HA 0.15 0.01 0.38 -0.75 4.18 3.96 1aw0A3 ILE 61 HB 0.04 0.10 0.11 -0.04 1.89 2.10 1aw0A3 ILE 61 HG12 0.01 -0.06 -0.07 -0.04 1.49 1.33 1aw0A3 ILE 61 HG13 0.01 0.09 0.00 -0.04 1.21 1.28 1aw0A3 ILE 61 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.78 1aw0A3 ILE 61 HD13 -0.02 -0.03 -0.21 -0.04 0.88 0.58 1aw0A3 GLU 62 H 0.05 0.63 -0.11 -0.55 8.60 8.62 1aw0A3 GLU 62 HA 0.05 0.12 0.58 -0.75 4.29 4.28 1aw0A3 GLU 62 HB2 0.03 0.03 0.18 -0.04 2.09 2.28 1aw0A3 GLU 62 HB3 0.01 0.08 0.18 -0.04 1.99 2.22 1aw0A3 GLU 62 HG2 -0.00 -0.00 -0.08 -0.04 2.34 2.22 1aw0A3 GLU 62 HG3 0.01 -0.00 0.14 -0.04 2.34 2.45 1aw0A3 ASP 63 H 0.02 0.51 -0.19 -0.55 8.40 8.19 1aw0A3 ASP 63 HA -0.01 -0.01 0.39 -0.75 4.63 4.24 1aw0A3 ASP 63 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 1aw0A3 ASP 63 HB3 0.01 0.10 0.18 -0.04 2.70 2.95 1aw0A3 MET 64 H 0.04 0.45 -0.17 -0.55 8.47 8.24 1aw0A3 MET 64 HA -0.02 -0.02 0.48 -0.75 4.52 4.21 1aw0A3 MET 64 HB2 0.19 0.11 0.11 -0.04 2.15 2.53 1aw0A3 MET 64 HB3 0.10 -0.07 -0.06 -0.04 2.03 1.96 1aw0A3 MET 64 HG2 0.05 -0.04 0.01 -0.04 2.63 2.61 1aw0A3 MET 64 HG3 0.07 0.13 0.03 -0.04 2.56 2.75 1aw0A3 MET 64 HE3 0.14 0.00 -0.11 -0.04 2.10 2.09 1aw0A3 GLY 65 H -0.12 0.34 -0.19 -0.55 8.43 7.91 1aw0A3 GLY 65 HA2 -0.18 0.13 0.23 -0.51 4.01 3.68 1aw0A3 GLY 65 HA3 -0.34 0.08 0.80 -0.51 4.01 4.03 1aw0A3 PHE 66 H -0.04 0.33 0.24 -0.55 8.34 8.32 1aw0A3 PHE 66 HA -0.00 0.13 0.63 -0.75 4.62 4.62 1aw0A3 PHE 66 HB2 -0.01 -0.03 -0.21 -0.04 3.15 2.86 1aw0A3 PHE 66 HB3 -0.01 0.02 -0.18 -0.04 3.06 2.85 1aw0A3 PHE 66 HD2 -0.01 0.07 -0.19 -0.04 7.28 7.11 1aw0A3 PHE 66 HE2 -0.00 -0.03 -0.08 -0.04 7.38 7.23 1aw0A3 PHE 66 HZ -0.00 -0.06 -0.08 -0.04 7.32 7.14 1aw0A3 ASP 67 H 0.15 0.53 0.17 -0.55 8.40 8.70 1aw0A3 ASP 67 HA 0.04 0.10 0.63 -0.75 4.63 4.65 1aw0A3 ASP 67 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1aw0A3 ASP 67 HB3 0.05 -0.03 0.20 -0.04 2.70 2.89 1aw0A3 ALA 68 H 0.05 0.33 0.23 -0.55 8.40 8.46 1aw0A3 ALA 68 HA 0.03 0.27 0.74 -0.75 4.34 4.62 1aw0A3 ALA 68 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 1aw0A3 THR 69 H 0.00 0.71 0.31 -0.55 8.28 8.76 1aw0A3 THR 69 HA -0.00 0.05 0.67 -0.75 4.39 4.35 1aw0A3 THR 69 HB 0.00 0.00 -0.01 -0.04 4.32 4.28 1aw0A3 THR 69 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 1aw0A3 LEU 70 H -0.01 0.12 0.15 -0.55 8.37 8.08 1aw0A3 LEU 70 HA -0.02 0.04 0.59 -0.75 4.35 4.20 1aw0A3 LEU 70 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1aw0A3 LEU 70 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1aw0A3 LEU 70 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 1aw0A3 LEU 70 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.68 1aw0A3 LEU 70 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1aw0A3 SER 71 H -0.01 0.37 0.44 -0.55 8.46 8.71 1aw0A3 SER 71 HA -0.00 0.17 0.82 -0.75 4.49 4.73 1aw0A3 SER 71 HB2 -0.01 -0.10 -0.14 -0.04 3.95 3.66 1aw0A3 SER 71 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1aw0A3 ASP 72 H -0.00 0.55 0.31 -0.55 8.40 8.71 1aw0A3 ASP 72 HA 0.01 0.21 0.45 -0.75 4.63 4.54 1aw0A3 ASP 72 HB2 0.01 0.13 -0.11 -0.04 2.71 2.69 1aw0A3 ASP 72 HB3 0.01 -0.08 0.08 -0.04 2.70 2.66