============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 -3.682 23.308 0.297 -99.200 -91.000 HIS 39 0.900 -6.594 2.693 -1.515 -99.200 -91.000 TRP 41 1.040 1.230 5.356 0.530 -99.200 -91.000 TRP6 41 1.020 1.737 5.507 -1.769 -99.200 -91.000 HIS 43 0.900 10.181 2.592 3.179 -99.200 -91.000 PHE 64 1.000 3.059 -5.747 -1.889 -99.200 -91.000 TYR 65 0.840 -4.159 -8.330 -1.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wewA1 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1wewA1 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 1wewA1 SER 2 H 0.00 0.08 0.12 -0.55 8.46 8.11 1wewA1 SER 2 HA 0.00 0.21 0.93 -0.75 4.49 4.88 1wewA1 SER 2 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1wewA1 SER 2 HB3 0.00 -0.02 0.17 -0.04 3.93 4.04 1wewA1 SER 3 H 0.00 0.14 0.17 -0.55 8.46 8.22 1wewA1 SER 3 HA 0.00 0.24 0.90 -0.75 4.49 4.87 1wewA1 SER 3 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1wewA1 SER 3 HB3 0.00 -0.07 0.06 -0.04 3.93 3.87 1wewA1 GLY 4 H 0.00 0.19 0.05 -0.55 8.43 8.13 1wewA1 GLY 4 HA2 0.00 0.07 0.61 -0.51 4.01 4.19 1wewA1 GLY 4 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 1wewA1 SER 5 H 0.00 0.15 0.10 -0.55 8.46 8.17 1wewA1 SER 5 HA 0.00 0.13 0.78 -0.75 4.49 4.65 1wewA1 SER 5 HB2 0.00 0.05 -0.00 -0.04 3.95 3.96 1wewA1 SER 5 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 1wewA1 SER 6 H 0.00 0.26 0.19 -0.55 8.46 8.37 1wewA1 SER 6 HA 0.01 0.10 0.78 -0.75 4.49 4.63 1wewA1 SER 6 HB2 0.01 0.04 -0.23 -0.04 3.95 3.73 1wewA1 SER 6 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 1wewA1 GLY 7 H 0.01 0.11 -0.01 -0.55 8.43 7.99 1wewA1 GLY 7 HA2 0.01 -0.00 0.37 -0.51 4.01 3.87 1wewA1 GLY 7 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 1wewA1 GLU 8 H 0.01 0.08 0.12 -0.55 8.60 8.26 1wewA1 GLU 8 HA 0.01 0.11 0.53 -0.75 4.29 4.19 1wewA1 GLU 8 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1wewA1 GLU 8 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1wewA1 GLU 8 HG2 0.01 -0.12 0.02 -0.04 2.34 2.22 1wewA1 GLU 8 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 1wewA1 ASP 9 H 0.03 0.10 0.13 -0.55 8.40 8.12 1wewA1 ASP 9 HA 0.04 0.25 0.73 -0.75 4.63 4.89 1wewA1 ASP 9 HB2 0.06 -0.03 0.02 -0.04 2.71 2.72 1wewA1 ASP 9 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1wewA1 PRO 10 HA 0.08 0.12 0.39 -0.51 4.44 4.52 1wewA1 PRO 10 HB2 0.15 0.03 0.10 -0.04 2.28 2.52 1wewA1 PRO 10 HB3 0.09 0.04 0.12 -0.04 2.02 2.23 1wewA1 PRO 10 HG2 0.32 0.03 -0.01 -0.04 2.03 2.33 1wewA1 PRO 10 HG3 0.11 0.05 0.07 -0.04 2.03 2.22 1wewA1 PRO 10 HD2 0.07 0.06 0.21 -0.04 3.68 3.98 1wewA1 PRO 10 HD3 0.06 0.24 0.21 -0.04 3.65 4.12 1wewA1 PHE 11 H 0.27 -0.01 -0.93 -0.55 8.34 7.11 1wewA1 PHE 11 HA -0.00 0.20 0.75 -0.75 4.62 4.82 1wewA1 PHE 11 HB2 -0.00 -0.05 0.04 -0.04 3.15 3.10 1wewA1 PHE 11 HB3 -0.01 0.01 0.19 -0.04 3.06 3.22 1wewA1 PHE 11 HD2 -0.00 -0.07 -0.18 -0.04 7.28 6.99 1wewA1 PHE 11 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1wewA1 PHE 11 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1wewA1 GLN 12 H 0.05 0.29 -0.47 -0.55 8.47 7.80 1wewA1 GLN 12 HA 0.02 0.17 0.76 -0.75 4.36 4.55 1wewA1 GLN 12 HB2 0.03 0.08 -0.04 -0.04 2.15 2.18 1wewA1 GLN 12 HB3 0.01 0.04 -0.04 -0.04 2.02 1.99 1wewA1 GLN 12 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 1wewA1 GLN 12 HG3 0.07 0.08 -0.48 -0.04 2.39 2.02 1wewA1 GLN 12 HE21 0.02 0.04 -0.01 -0.04 6.97 6.98 1wewA1 GLN 12 HE22 0.01 -0.06 0.02 -0.04 7.69 7.63 1wewA1 PRO 13 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1wewA1 PRO 13 HB2 -0.12 -0.01 0.00 -0.04 2.28 2.11 1wewA1 PRO 13 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1wewA1 PRO 13 HG2 -0.08 0.01 0.15 -0.04 2.03 2.06 1wewA1 PRO 13 HG3 -0.09 0.04 0.07 -0.04 2.03 2.01 1wewA1 PRO 13 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 1wewA1 PRO 13 HD3 -0.03 0.16 0.14 -0.04 3.65 3.88 1wewA1 GLU 14 H 0.02 0.19 0.17 -0.55 8.60 8.43 1wewA1 GLU 14 HA 0.02 0.11 0.44 -0.75 4.29 4.10 1wewA1 GLU 14 HB2 0.05 -0.02 0.21 -0.04 2.09 2.28 1wewA1 GLU 14 HB3 0.06 0.01 0.16 -0.04 1.99 2.18 1wewA1 GLU 14 HG2 0.02 0.07 0.05 -0.04 2.34 2.45 1wewA1 GLU 14 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1wewA1 ILE 15 H -0.03 0.59 0.17 -0.55 8.25 8.43 1wewA1 ILE 15 HA 0.15 0.05 0.54 -0.75 4.18 4.16 1wewA1 ILE 15 HB -0.14 0.07 -0.05 -0.04 1.89 1.73 1wewA1 ILE 15 HG12 -0.17 0.24 -0.13 -0.04 1.49 1.39 1wewA1 ILE 15 HG13 -0.37 -0.03 -0.04 -0.04 1.21 0.72 1wewA1 ILE 15 HG23 -0.62 -0.06 -0.07 -0.04 0.93 0.13 1wewA1 ILE 15 HD13 -0.63 -0.01 -0.14 -0.04 0.88 0.07 1wewA1 LYS 16 H 0.41 0.01 0.19 -0.55 8.42 8.48 1wewA1 LYS 16 HA 0.09 0.26 0.77 -0.75 4.32 4.69 1wewA1 LYS 16 HB2 0.13 0.16 0.09 -0.04 1.87 2.22 1wewA1 LYS 16 HB3 0.20 -0.29 0.30 -0.04 1.79 1.96 1wewA1 LYS 16 HG2 0.08 -0.03 0.02 -0.04 1.46 1.48 1wewA1 LYS 16 HG3 0.08 0.01 -0.37 -0.04 1.46 1.14 1wewA1 LYS 16 HD2 0.06 0.06 0.03 -0.04 1.69 1.80 1wewA1 LYS 16 HD3 0.06 0.05 0.00 -0.04 1.68 1.75 1wewA1 LYS 16 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.93 1wewA1 LYS 16 HE3 0.04 0.02 -0.08 -0.04 2.99 2.94 1wewA1 VAL 17 H 0.26 -0.16 0.25 -0.55 8.24 8.04 1wewA1 VAL 17 HA 0.08 0.05 0.38 -0.75 4.13 3.89 1wewA1 VAL 17 HB 0.01 0.25 0.39 -0.04 2.12 2.73 1wewA1 VAL 17 HG13 -0.12 -0.07 0.08 -0.04 0.97 0.82 1wewA1 VAL 17 HG23 -0.03 -0.02 -0.65 -0.04 0.95 0.21 1wewA1 ARG 18 H 0.09 -0.04 0.14 -0.55 8.46 8.10 1wewA1 ARG 18 HA 0.04 0.26 0.53 -0.75 4.34 4.41 1wewA1 ARG 18 HB2 0.06 -0.13 0.14 -0.04 1.90 1.93 1wewA1 ARG 18 HB3 0.05 -0.05 0.22 -0.04 1.80 1.97 1wewA1 ARG 18 HG2 0.05 0.01 -0.07 -0.04 1.67 1.62 1wewA1 ARG 18 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 1wewA1 ARG 18 HD2 0.04 0.13 -0.00 -0.04 3.22 3.34 1wewA1 ARG 18 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1wewA1 CYS 19 H 0.00 0.34 -0.86 -0.55 8.50 7.43 1wewA1 CYS 19 HA 0.05 -0.03 0.43 -0.75 4.58 4.27 1wewA1 CYS 19 HB2 -0.12 0.05 0.12 -0.04 2.97 2.98 1wewA1 CYS 19 HB3 0.04 0.04 -0.03 -0.04 2.97 2.98 1wewA1 VAL 20 H 0.07 0.05 0.17 -0.55 8.24 7.98 1wewA1 VAL 20 HA 0.05 0.22 0.55 -0.75 4.13 4.19 1wewA1 VAL 20 HB 0.05 0.09 0.01 -0.04 2.12 2.22 1wewA1 VAL 20 HG13 0.06 0.00 0.05 -0.04 0.97 1.04 1wewA1 VAL 20 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 1wewA1 CYS 21 H 0.08 -0.00 0.03 -0.55 8.50 8.06 1wewA1 CYS 21 HA 0.05 0.10 0.32 -0.75 4.58 4.30 1wewA1 CYS 21 HB2 0.06 0.06 0.06 -0.04 2.97 3.12 1wewA1 CYS 21 HB3 0.09 0.03 0.12 -0.04 2.97 3.16 1wewA1 GLY 22 H 0.06 0.01 -1.02 -0.55 8.43 6.93 1wewA1 GLY 22 HA2 0.04 0.10 0.23 -0.51 4.01 3.87 1wewA1 GLY 22 HA3 0.04 0.17 0.80 -0.51 4.01 4.51 1wewA1 ASN 23 H 0.08 -0.04 -0.39 -0.55 8.53 7.63 1wewA1 ASN 23 HA 0.05 0.08 0.43 -0.75 4.76 4.57 1wewA1 ASN 23 HB2 0.09 0.04 0.02 -0.04 2.88 2.98 1wewA1 ASN 23 HB3 0.23 -0.06 0.01 -0.04 2.79 2.92 1wewA1 ASN 23 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1wewA1 ASN 23 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1wewA1 SER 24 H 0.04 0.12 0.14 -0.55 8.46 8.22 1wewA1 SER 24 HA 0.02 0.33 0.94 -0.75 4.49 5.02 1wewA1 SER 24 HB2 0.03 0.06 0.09 -0.04 3.95 4.08 1wewA1 SER 24 HB3 0.02 -0.07 0.19 -0.04 3.93 4.03 1wewA1 LEU 25 H 0.10 0.04 -0.37 -0.55 8.37 7.60 1wewA1 LEU 25 HA 0.02 0.24 0.84 -0.75 4.35 4.70 1wewA1 LEU 25 HB2 0.03 0.03 0.11 -0.04 1.64 1.78 1wewA1 LEU 25 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.60 1wewA1 LEU 25 HG 0.25 -0.06 -0.17 -0.04 1.64 1.62 1wewA1 LEU 25 HD13 0.09 -0.00 -0.30 -0.04 0.93 0.68 1wewA1 LEU 25 HD23 0.01 0.00 -0.05 -0.04 0.89 0.80 1wewA1 GLU 26 H 0.01 0.22 0.16 -0.55 8.60 8.45 1wewA1 GLU 26 HA 0.01 0.12 0.85 -0.75 4.29 4.52 1wewA1 GLU 26 HB2 -0.11 0.02 -0.00 -0.04 2.09 1.96 1wewA1 GLU 26 HB3 -0.22 0.01 0.03 -0.04 1.99 1.76 1wewA1 GLU 26 HG2 -0.24 -0.00 -0.13 -0.04 2.34 1.93 1wewA1 GLU 26 HG3 -0.13 0.09 -0.43 -0.04 2.34 1.82 1wewA1 THR 27 H -0.01 0.17 0.12 -0.55 8.28 8.01 1wewA1 THR 27 HA -0.03 0.24 0.76 -0.75 4.39 4.61 1wewA1 THR 27 HB -0.02 -0.09 0.13 -0.04 4.32 4.31 1wewA1 THR 27 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.89 1wewA1 ASP 28 H -0.02 0.19 0.08 -0.55 8.40 8.10 1wewA1 ASP 28 HA -0.05 0.17 0.56 -0.75 4.63 4.56 1wewA1 ASP 28 HB2 -0.03 -0.00 0.13 -0.04 2.71 2.77 1wewA1 ASP 28 HB3 -0.02 0.02 0.19 -0.04 2.70 2.85 1wewA1 SER 29 H -0.00 0.29 -0.94 -0.55 8.46 7.26 1wewA1 SER 29 HA 0.04 0.10 0.44 -0.75 4.49 4.31 1wewA1 SER 29 HB2 0.01 0.15 -0.38 -0.04 3.95 3.69 1wewA1 SER 29 HB3 0.03 -0.15 0.02 -0.04 3.93 3.79 1wewA1 MET 30 H 0.12 0.35 0.13 -0.55 8.47 8.53 1wewA1 MET 30 HA 0.13 0.04 0.47 -0.75 4.52 4.41 1wewA1 MET 30 HB2 0.39 0.05 -0.15 -0.04 2.15 2.40 1wewA1 MET 30 HB3 0.44 -0.08 -0.11 -0.04 2.03 2.23 1wewA1 MET 30 HG2 0.17 0.01 0.04 -0.04 2.63 2.80 1wewA1 MET 30 HG3 0.05 -0.11 -0.74 -0.04 2.56 1.72 1wewA1 MET 30 HE3 -0.18 -0.01 -0.15 -0.04 2.10 1.72 1wewA1 ILE 31 H 0.06 0.48 0.15 -0.55 8.25 8.39 1wewA1 ILE 31 HA -0.04 0.19 0.97 -0.75 4.18 4.55 1wewA1 ILE 31 HB -0.29 0.12 -0.05 -0.04 1.89 1.62 1wewA1 ILE 31 HG12 -0.21 0.23 0.13 -0.04 1.49 1.59 1wewA1 ILE 31 HG13 -0.34 -0.10 0.04 -0.04 1.21 0.77 1wewA1 ILE 31 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 1wewA1 ILE 31 HD13 -1.22 -0.01 -0.04 -0.04 0.88 -0.43 1wewA1 GLN 32 H -0.22 0.18 0.12 -0.55 8.47 8.01 1wewA1 GLN 32 HA -0.54 0.27 0.70 -0.75 4.36 4.04 1wewA1 GLN 32 HB2 -0.90 -0.05 -0.00 -0.04 2.15 1.15 1wewA1 GLN 32 HB3 -0.34 0.04 -0.04 -0.04 2.02 1.64 1wewA1 GLN 32 HG2 -0.31 0.13 -0.09 -0.04 2.40 2.09 1wewA1 GLN 32 HG3 -0.98 0.02 -0.20 -0.04 2.39 1.19 1wewA1 GLN 32 HE21 -0.60 0.23 -0.00 -0.04 6.97 6.56 1wewA1 GLN 32 HE22 -0.36 -0.04 -0.02 -0.04 7.69 7.24 1wewA1 CYS 33 H -0.15 0.30 0.14 -0.55 8.50 8.25 1wewA1 CYS 33 HA 0.08 0.12 0.53 -0.75 4.58 4.56 1wewA1 CYS 33 HB2 0.05 0.03 0.15 -0.04 2.97 3.15 1wewA1 CYS 33 HB3 0.01 -0.07 0.16 -0.04 2.97 3.03 1wewA1 GLU 34 H -0.17 0.44 0.35 -0.55 8.60 8.68 1wewA1 GLU 34 HA -0.06 0.10 0.37 -0.75 4.29 3.95 1wewA1 GLU 34 HB2 -0.56 -0.09 0.13 -0.04 2.09 1.54 1wewA1 GLU 34 HB3 -0.15 -0.00 0.04 -0.04 1.99 1.83 1wewA1 GLU 34 HG2 -0.38 0.17 0.27 -0.04 2.34 2.37 1wewA1 GLU 34 HG3 -0.33 -0.07 0.10 -0.04 2.34 2.00 1wewA1 ASP 35 H 0.09 -0.06 -0.21 -0.55 8.40 7.67 1wewA1 ASP 35 HA 0.01 0.12 0.37 -0.75 4.63 4.38 1wewA1 ASP 35 HB2 0.14 0.02 0.11 -0.04 2.71 2.94 1wewA1 ASP 35 HB3 -0.01 -0.18 0.03 -0.04 2.70 2.49 1wewA1 PRO 36 HA -0.94 0.19 0.46 -0.51 4.44 3.64 1wewA1 PRO 36 HB2 -0.15 0.05 0.00 -0.04 2.28 2.15 1wewA1 PRO 36 HB3 -0.14 0.08 0.13 -0.04 2.02 2.05 1wewA1 PRO 36 HG2 -0.10 -0.10 0.17 -0.04 2.03 1.96 1wewA1 PRO 36 HG3 -0.07 0.09 0.11 -0.04 2.03 2.12 1wewA1 PRO 36 HD2 -0.07 0.02 0.25 -0.04 3.68 3.83 1wewA1 PRO 36 HD3 -0.07 0.23 0.22 -0.04 3.65 3.99 1wewA1 ARG 37 H -0.14 0.09 0.01 -0.55 8.46 7.87 1wewA1 ARG 37 HA -0.07 0.13 0.37 -0.75 4.34 4.02 1wewA1 ARG 37 HB2 -0.06 -0.08 0.05 -0.04 1.90 1.77 1wewA1 ARG 37 HB3 -0.03 0.06 -0.01 -0.04 1.80 1.77 1wewA1 ARG 37 HG2 -0.04 0.05 0.02 -0.04 1.67 1.65 1wewA1 ARG 37 HG3 -0.06 -0.05 0.08 -0.04 1.67 1.60 1wewA1 ARG 37 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1wewA1 ARG 37 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.15 1wewA1 CYS 38 H -0.09 -0.06 -0.34 -0.55 8.50 7.46 1wewA1 CYS 38 HA -0.01 0.09 0.35 -0.75 4.58 4.26 1wewA1 CYS 38 HB2 -0.02 -0.01 0.05 -0.04 2.97 2.95 1wewA1 CYS 38 HB3 -0.01 -0.02 0.09 -0.04 2.97 2.99 1wewA1 HIS 39 H -0.09 0.40 -0.11 -0.55 8.41 8.06 1wewA1 HIS 39 HA -0.18 0.12 0.35 -0.75 4.63 4.17 1wewA1 HIS 39 HB2 -0.05 0.16 -0.38 -0.04 3.26 2.95 1wewA1 HIS 39 HB3 -0.12 -0.11 0.21 -0.04 3.20 3.14 1wewA1 HIS 39 HD2 -0.14 0.17 0.04 -0.04 6.97 7.00 1wewA1 HIS 39 HE1 -0.03 -0.09 0.04 -0.04 7.75 7.62 1wewA1 VAL 40 H -0.02 -0.13 -0.47 -0.55 8.24 7.07 1wewA1 VAL 40 HA 0.02 0.16 0.72 -0.75 4.13 4.27 1wewA1 VAL 40 HB 0.06 -0.12 0.10 -0.04 2.12 2.12 1wewA1 VAL 40 HG13 0.04 0.04 0.01 -0.04 0.97 1.02 1wewA1 VAL 40 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.86 1wewA1 TRP 41 H 0.23 -0.09 0.30 -0.55 7.97 7.86 1wewA1 TRP 41 HA -0.00 0.34 0.78 -0.75 4.62 4.98 1wewA1 TRP 41 HB2 -0.04 -0.20 0.19 -0.04 3.23 3.14 1wewA1 TRP 41 HB3 -0.06 0.03 -0.05 -0.04 3.23 3.11 1wewA1 TRP 41 HD1 -0.01 -0.33 0.17 -0.04 7.22 7.02 1wewA1 TRP 41 HE1 -0.03 0.12 -0.04 -0.04 10.20 10.21 1wewA1 TRP 41 HE3 -0.03 -0.13 -0.29 -0.04 7.59 7.10 1wewA1 TRP 41 HZ2 -0.05 0.04 -0.07 -0.04 7.44 7.31 1wewA1 TRP 41 HZ3 -0.03 0.09 -0.18 -0.04 7.13 6.97 1wewA1 TRP 41 HH2 -0.04 0.03 -0.07 -0.04 7.19 7.07 1wewA1 GLN 42 H 0.16 0.40 0.16 -0.55 8.47 8.64 1wewA1 GLN 42 HA -0.00 0.06 0.81 -0.75 4.36 4.47 1wewA1 GLN 42 HB2 0.07 0.12 0.03 -0.04 2.15 2.34 1wewA1 GLN 42 HB3 0.07 0.03 0.01 -0.04 2.02 2.08 1wewA1 GLN 42 HG2 0.08 0.04 -0.19 -0.04 2.40 2.28 1wewA1 GLN 42 HG3 0.13 -0.02 -0.44 -0.04 2.39 2.01 1wewA1 GLN 42 HE21 0.36 0.00 0.00 -0.04 6.97 7.30 1wewA1 GLN 42 HE22 0.52 0.09 -0.09 -0.04 7.69 8.17 1wewA1 HIS 43 H -0.21 0.13 0.11 -0.55 8.41 7.90 1wewA1 HIS 43 HA 0.04 0.15 0.44 -0.75 4.63 4.51 1wewA1 HIS 43 HB2 0.03 -0.06 0.03 -0.04 3.26 3.22 1wewA1 HIS 43 HB3 0.01 -0.01 -0.04 -0.04 3.20 3.12 1wewA1 HIS 43 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 1wewA1 HIS 43 HE1 0.02 -0.03 -0.08 -0.04 7.75 7.61 1wewA1 VAL 44 H 0.11 0.27 0.14 -0.55 8.24 8.21 1wewA1 VAL 44 HA -0.04 0.14 0.57 -0.75 4.13 4.04 1wewA1 VAL 44 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 1wewA1 VAL 44 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 1wewA1 VAL 44 HG23 0.02 0.02 -0.30 -0.04 0.95 0.64 1wewA1 GLY 45 H 0.02 0.07 -0.04 -0.55 8.43 7.94 1wewA1 GLY 45 HA2 0.01 0.28 0.47 -0.51 4.01 4.25 1wewA1 GLY 45 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 1wewA1 CYS 46 H 0.04 0.18 -1.10 -0.55 8.50 7.07 1wewA1 CYS 46 HA 0.05 0.25 0.87 -0.75 4.58 4.99 1wewA1 CYS 46 HB2 0.14 0.01 -0.10 -0.04 2.97 2.99 1wewA1 CYS 46 HB3 0.10 -0.07 -0.05 -0.04 2.97 2.92 1wewA1 VAL 47 H 0.05 0.16 0.07 -0.55 8.24 7.97 1wewA1 VAL 47 HA 0.08 0.18 0.74 -0.75 4.13 4.38 1wewA1 VAL 47 HB 0.23 0.04 0.01 -0.04 2.12 2.36 1wewA1 VAL 47 HG13 0.15 -0.04 -0.01 -0.04 0.97 1.03 1wewA1 VAL 47 HG23 -0.02 0.06 0.04 -0.04 0.95 0.99 1wewA1 ILE 48 H -0.01 0.04 0.14 -0.55 8.25 7.87 1wewA1 ILE 48 HA 0.04 0.00 0.50 -0.75 4.18 3.96 1wewA1 ILE 48 HB -0.03 0.23 0.18 -0.04 1.89 2.22 1wewA1 ILE 48 HG12 -0.20 -0.08 0.17 -0.04 1.49 1.34 1wewA1 ILE 48 HG13 -0.16 -0.05 0.07 -0.04 1.21 1.04 1wewA1 ILE 48 HG23 -0.01 0.05 -0.08 -0.04 0.93 0.85 1wewA1 ILE 48 HD13 -0.19 0.00 0.01 -0.04 0.88 0.66 1wewA1 LEU 49 H 0.04 0.06 0.18 -0.55 8.37 8.10 1wewA1 LEU 49 HA 0.02 0.15 0.57 -0.75 4.35 4.34 1wewA1 LEU 49 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 1wewA1 LEU 49 HB3 0.03 0.01 0.08 -0.04 1.64 1.73 1wewA1 LEU 49 HG 0.03 -0.00 0.02 -0.04 1.64 1.64 1wewA1 LEU 49 HD13 0.05 0.01 0.10 -0.04 0.93 1.05 1wewA1 LEU 49 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1wewA1 PRO 50 HA 0.01 0.06 0.38 -0.51 4.44 4.37 1wewA1 PRO 50 HB2 0.01 -0.00 -0.09 -0.04 2.28 2.15 1wewA1 PRO 50 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 1wewA1 PRO 50 HG2 0.01 -0.01 0.06 -0.04 2.03 2.04 1wewA1 PRO 50 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1wewA1 PRO 50 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 1wewA1 PRO 50 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 1wewA1 ASP 51 H 0.00 0.16 0.05 -0.55 8.40 8.07 1wewA1 ASP 51 HA 0.01 0.21 0.85 -0.75 4.63 4.94 1wewA1 ASP 51 HB2 0.00 0.01 0.17 -0.04 2.71 2.86 1wewA1 ASP 51 HB3 0.00 -0.23 0.15 -0.04 2.70 2.59 1wewA1 LYS 52 H 0.01 0.31 -0.07 -0.55 8.42 8.11 1wewA1 LYS 52 HA 0.00 0.08 0.40 -0.75 4.32 4.05 1wewA1 LYS 52 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 1wewA1 LYS 52 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1wewA1 LYS 52 HG2 0.00 0.01 -0.14 -0.04 1.46 1.30 1wewA1 LYS 52 HG3 0.00 0.01 -0.23 -0.04 1.46 1.21 1wewA1 LYS 52 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1wewA1 LYS 52 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1wewA1 LYS 52 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1wewA1 LYS 52 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 1wewA1 PRO 53 HA 0.00 0.11 0.40 -0.51 4.44 4.44 1wewA1 PRO 53 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 1wewA1 PRO 53 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1wewA1 PRO 53 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1wewA1 PRO 53 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1wewA1 PRO 53 HD2 0.01 -0.05 0.16 -0.04 3.68 3.75 1wewA1 PRO 53 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1wewA1 MET 54 H 0.01 -0.02 -0.23 -0.55 8.47 7.68 1wewA1 MET 54 HA 0.00 0.11 0.43 -0.75 4.52 4.31 1wewA1 MET 54 HB2 0.01 -0.18 0.06 -0.04 2.15 1.99 1wewA1 MET 54 HB3 0.00 0.33 -0.09 -0.04 2.03 2.24 1wewA1 MET 54 HG2 0.01 0.10 0.03 -0.04 2.63 2.73 1wewA1 MET 54 HG3 0.01 -0.12 -0.03 -0.04 2.56 2.37 1wewA1 MET 54 HE3 0.01 -0.03 -0.00 -0.04 2.10 2.04 1wewA1 ASP 55 H 0.00 0.10 -0.31 -0.55 8.40 7.65 1wewA1 ASP 55 HA 0.00 0.03 0.37 -0.75 4.63 4.27 1wewA1 ASP 55 HB2 0.00 0.18 -0.17 -0.04 2.71 2.68 1wewA1 ASP 55 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1wewA1 GLY 56 H 0.00 0.07 -0.25 -0.55 8.43 7.70 1wewA1 GLY 56 HA2 0.00 -0.09 0.18 -0.51 4.01 3.59 1wewA1 GLY 56 HA3 0.00 0.17 0.77 -0.51 4.01 4.44 1wewA1 ASN 57 H 0.00 0.04 0.04 -0.55 8.53 8.07 1wewA1 ASN 57 HA 0.00 -0.14 -0.03 -0.75 4.76 3.84 1wewA1 ASN 57 HB2 0.00 0.03 0.01 -0.04 2.88 2.88 1wewA1 ASN 57 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 1wewA1 ASN 57 HD21 0.00 -0.04 0.07 -0.04 7.03 7.02 1wewA1 ASN 57 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 1wewA1 PRO 58 HA 0.00 -0.00 0.37 -0.51 4.44 4.30 1wewA1 PRO 58 HB2 0.00 0.14 -0.01 -0.04 2.28 2.38 1wewA1 PRO 58 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 1wewA1 PRO 58 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1wewA1 PRO 58 HG3 0.01 -0.02 0.09 -0.04 2.03 2.06 1wewA1 PRO 58 HD2 0.01 0.11 0.33 -0.04 3.68 4.08 1wewA1 PRO 58 HD3 0.00 0.03 0.20 -0.04 3.65 3.85 1wewA1 PRO 59 HA -0.00 0.05 0.32 -0.51 4.44 4.30 1wewA1 PRO 59 HB2 -0.00 0.03 0.09 -0.04 2.28 2.35 1wewA1 PRO 59 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1wewA1 PRO 59 HG2 -0.00 0.12 -0.01 -0.04 2.03 2.10 1wewA1 PRO 59 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1wewA1 PRO 59 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 1wewA1 PRO 59 HD3 0.00 0.07 0.17 -0.04 3.65 3.86 1wewA1 LEU 60 H -0.01 0.01 0.08 -0.55 8.37 7.90 1wewA1 LEU 60 HA -0.02 0.08 0.29 -0.75 4.35 3.95 1wewA1 LEU 60 HB2 -0.06 0.07 -0.00 -0.04 1.64 1.61 1wewA1 LEU 60 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.61 1wewA1 LEU 60 HG -0.01 -0.09 -0.03 -0.04 1.64 1.46 1wewA1 LEU 60 HD13 -0.03 0.04 -0.35 -0.04 0.93 0.55 1wewA1 LEU 60 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1wewA1 PRO 61 HA 0.01 0.07 0.45 -0.51 4.44 4.46 1wewA1 PRO 61 HB2 0.07 0.03 -0.18 -0.04 2.28 2.17 1wewA1 PRO 61 HB3 0.05 0.07 0.06 -0.04 2.02 2.16 1wewA1 PRO 61 HG2 0.07 -0.03 0.03 -0.04 2.03 2.06 1wewA1 PRO 61 HG3 0.10 0.05 0.05 -0.04 2.03 2.18 1wewA1 PRO 61 HD2 -0.05 0.02 0.16 -0.04 3.68 3.77 1wewA1 PRO 61 HD3 0.01 0.19 0.13 -0.04 3.65 3.93 1wewA1 GLU 62 H -0.00 0.18 0.17 -0.55 8.60 8.41 1wewA1 GLU 62 HA -0.02 0.09 0.36 -0.75 4.29 3.97 1wewA1 GLU 62 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1wewA1 GLU 62 HB3 -0.01 0.05 0.14 -0.04 1.99 2.12 1wewA1 GLU 62 HG2 -0.02 0.07 -0.23 -0.04 2.34 2.11 1wewA1 GLU 62 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 1wewA1 SER 63 H -0.01 0.05 -0.26 -0.55 8.46 7.70 1wewA1 SER 63 HA -0.13 0.19 0.89 -0.75 4.49 4.68 1wewA1 SER 63 HB2 -0.12 0.02 0.04 -0.04 3.95 3.85 1wewA1 SER 63 HB3 -0.06 0.01 0.00 -0.04 3.93 3.84 1wewA1 PHE 64 H -0.06 0.31 0.04 -0.55 8.34 8.08 1wewA1 PHE 64 HA -0.11 0.20 0.92 -0.75 4.62 4.88 1wewA1 PHE 64 HB2 -0.06 0.08 -0.09 -0.04 3.15 3.04 1wewA1 PHE 64 HB3 -0.10 0.09 -0.02 -0.04 3.06 2.99 1wewA1 PHE 64 HD2 -0.04 0.03 -0.25 -0.04 7.28 6.98 1wewA1 PHE 64 HE2 0.01 -0.04 -0.20 -0.04 7.38 7.11 1wewA1 PHE 64 HZ 0.03 -0.09 -0.14 -0.04 7.32 7.08 1wewA1 TYR 65 H -0.97 0.28 0.13 -0.55 8.29 7.19 1wewA1 TYR 65 HA -0.30 0.01 1.00 -0.75 4.56 4.51 1wewA1 TYR 65 HB2 -0.29 0.08 0.07 -0.04 3.06 2.88 1wewA1 TYR 65 HB3 -0.23 -0.09 -0.05 -0.04 2.98 2.57 1wewA1 TYR 65 HD2 -0.12 -0.05 -0.01 -0.04 7.15 6.93 1wewA1 TYR 65 HE2 -0.06 -0.03 -0.04 -0.04 6.85 6.68 1wewA1 CYS 66 H -0.03 0.07 0.13 -0.55 8.50 8.12 1wewA1 CYS 66 HA 0.08 0.17 0.31 -0.75 4.58 4.39 1wewA1 CYS 66 HB2 0.09 0.04 0.16 -0.04 2.97 3.22 1wewA1 CYS 66 HB3 0.12 0.10 0.09 -0.04 2.97 3.24 1wewA1 GLU 67 H 0.06 0.21 0.16 -0.55 8.60 8.48 1wewA1 GLU 67 HA -0.01 0.19 0.49 -0.75 4.29 4.21 1wewA1 GLU 67 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1wewA1 GLU 67 HB3 0.05 0.00 0.12 -0.04 1.99 2.12 1wewA1 GLU 67 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.18 1wewA1 GLU 67 HG3 0.03 0.09 -0.04 -0.04 2.34 2.37 1wewA1 ILE 68 H 0.01 0.01 -0.14 -0.55 8.25 7.58 1wewA1 ILE 68 HA -0.02 0.19 0.47 -0.75 4.18 4.07 1wewA1 ILE 68 HB -0.00 -0.10 0.03 -0.04 1.89 1.78 1wewA1 ILE 68 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 1wewA1 ILE 68 HG13 0.00 0.05 -0.03 -0.04 1.21 1.19 1wewA1 ILE 68 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 1wewA1 ILE 68 HD13 0.03 -0.03 0.05 -0.04 0.88 0.89 1wewA1 CYS 69 H -0.04 -0.06 -0.41 -0.55 8.50 7.44 1wewA1 CYS 69 HA -0.14 0.23 0.68 -0.75 4.58 4.60 1wewA1 CYS 69 HB2 -0.01 -0.16 0.06 -0.04 2.97 2.83 1wewA1 CYS 69 HB3 -0.41 0.13 -0.04 -0.04 2.97 2.61 1wewA1 ARG 70 H -0.10 0.50 -0.13 -0.55 8.46 8.17 1wewA1 ARG 70 HA -0.13 0.03 0.26 -0.75 4.34 3.75 1wewA1 ARG 70 HB2 -0.07 -0.04 0.05 -0.04 1.90 1.80 1wewA1 ARG 70 HB3 -0.13 0.21 0.10 -0.04 1.80 1.94 1wewA1 ARG 70 HG2 -0.05 -0.07 -0.06 -0.04 1.67 1.45 1wewA1 ARG 70 HG3 -0.05 -0.15 0.10 -0.04 1.67 1.52 1wewA1 ARG 70 HD2 -0.03 0.07 -0.51 -0.04 3.22 2.70 1wewA1 ARG 70 HD3 -0.03 -0.02 -0.18 -0.04 3.22 2.95 1wewA1 LEU 71 H -0.07 0.07 -0.80 -0.55 8.37 7.03 1wewA1 LEU 71 HA -0.04 0.05 0.47 -0.75 4.35 4.08 1wewA1 LEU 71 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.55 1wewA1 LEU 71 HB3 -0.03 0.24 0.10 -0.04 1.64 1.92 1wewA1 LEU 71 HG -0.05 0.11 -0.08 -0.04 1.64 1.58 1wewA1 LEU 71 HD13 -0.03 -0.04 -0.29 -0.04 0.93 0.53 1wewA1 LEU 71 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 1wewA1 THR 72 H -0.09 0.13 -0.36 -0.55 8.28 7.41 1wewA1 THR 72 HA -0.06 -0.02 0.53 -0.75 4.39 4.08 1wewA1 THR 72 HB -0.09 -0.01 0.05 -0.04 4.32 4.23 1wewA1 THR 72 HG23 -0.05 -0.01 0.06 -0.04 1.22 1.17 1wewA1 SER 73 H -0.06 0.10 0.24 -0.55 8.46 8.20 1wewA1 SER 73 HA -0.09 0.18 0.87 -0.75 4.49 4.69 1wewA1 SER 73 HB2 -0.05 -0.07 -0.02 -0.04 3.95 3.76 1wewA1 SER 73 HB3 -0.07 0.13 -0.17 -0.04 3.93 3.77 1wewA1 GLY 74 H -0.04 0.05 0.18 -0.55 8.43 8.07 1wewA1 GLY 74 HA2 -0.03 0.08 0.42 -0.51 4.01 3.97 1wewA1 GLY 74 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.78 1wewA1 PRO 75 HA -0.03 0.16 0.42 -0.51 4.44 4.49 1wewA1 PRO 75 HB2 -0.02 -0.06 0.02 -0.04 2.28 2.18 1wewA1 PRO 75 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 1wewA1 PRO 75 HG2 -0.02 -0.11 0.17 -0.04 2.03 2.03 1wewA1 PRO 75 HG3 -0.02 0.09 0.12 -0.04 2.03 2.18 1wewA1 PRO 75 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 1wewA1 PRO 75 HD3 -0.02 0.21 0.22 -0.04 3.65 4.01 1wewA1 SER 76 H -0.02 0.10 -0.02 -0.55 8.46 7.98 1wewA1 SER 76 HA -0.02 0.01 0.22 -0.75 4.49 3.95 1wewA1 SER 76 HB2 -0.02 -0.01 -0.26 -0.04 3.95 3.61 1wewA1 SER 76 HB3 -0.02 0.18 0.04 -0.04 3.93 4.09 1wewA1 SER 77 H -0.01 0.02 -0.29 -0.55 8.46 7.63 1wewA1 SER 77 HA -0.01 0.13 0.55 -0.75 4.49 4.40 1wewA1 SER 77 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 1wewA1 SER 77 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.00 1wewA1 GLY 78 H -0.01 0.31 0.11 -0.55 8.43 8.28 1wewA1 GLY 78 HA2 -0.01 0.23 0.72 -0.51 4.01 4.44 1wewA1 GLY 78 HA3 -0.01 0.05 0.10 -0.51 4.01 3.65