============================================================================= 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 -10.714 13.758 -8.108 -99.200 -91.000 HIS 39 0.900 -6.564 2.323 -1.619 -99.200 -91.000 TRP 41 1.040 0.835 4.988 -0.355 -99.200 -91.000 TRP6 41 1.020 1.383 5.320 -2.626 -99.200 -91.000 HIS 43 0.900 10.224 2.749 3.039 -99.200 -91.000 PHE 64 1.000 2.973 -5.086 -1.695 -99.200 -91.000 TYR 65 0.840 -3.771 -8.201 -2.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wewA4 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.61 1wewA4 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1wewA4 SER 2 H 0.00 0.15 0.01 -0.55 8.46 8.07 1wewA4 SER 2 HA 0.00 0.05 0.54 -0.75 4.49 4.33 1wewA4 SER 2 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 1wewA4 SER 2 HB3 0.00 0.18 -0.08 -0.04 3.93 4.00 1wewA4 SER 3 H 0.00 0.25 0.05 -0.55 8.46 8.21 1wewA4 SER 3 HA 0.00 0.11 0.70 -0.75 4.49 4.54 1wewA4 SER 3 HB2 0.00 0.06 -0.19 -0.04 3.95 3.78 1wewA4 SER 3 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1wewA4 GLY 4 H 0.00 0.19 0.03 -0.55 8.43 8.11 1wewA4 GLY 4 HA2 0.00 0.20 0.85 -0.51 4.01 4.54 1wewA4 GLY 4 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1wewA4 SER 5 H 0.00 0.37 0.01 -0.55 8.46 8.29 1wewA4 SER 5 HA 0.00 0.17 0.86 -0.75 4.49 4.77 1wewA4 SER 5 HB2 0.00 -0.03 -0.22 -0.04 3.95 3.66 1wewA4 SER 5 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 1wewA4 SER 6 H 0.00 0.20 0.02 -0.55 8.46 8.13 1wewA4 SER 6 HA 0.00 0.03 0.45 -0.75 4.49 4.22 1wewA4 SER 6 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 1wewA4 SER 6 HB3 0.00 0.20 0.01 -0.04 3.93 4.10 1wewA4 GLY 7 H 0.00 0.16 0.04 -0.55 8.43 8.09 1wewA4 GLY 7 HA2 -0.00 0.15 0.62 -0.51 4.01 4.27 1wewA4 GLY 7 HA3 0.00 0.03 0.31 -0.51 4.01 3.83 1wewA4 GLU 8 H 0.01 0.09 0.15 -0.55 8.60 8.29 1wewA4 GLU 8 HA 0.01 0.17 0.88 -0.75 4.29 4.59 1wewA4 GLU 8 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1wewA4 GLU 8 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1wewA4 GLU 8 HG2 0.02 0.14 0.00 -0.04 2.34 2.45 1wewA4 GLU 8 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 1wewA4 ASP 9 H 0.03 0.15 0.15 -0.55 8.40 8.18 1wewA4 ASP 9 HA 0.04 0.18 0.61 -0.75 4.63 4.70 1wewA4 ASP 9 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 1wewA4 ASP 9 HB3 0.07 -0.07 0.00 -0.04 2.70 2.66 1wewA4 PRO 10 HA 0.09 0.13 0.39 -0.51 4.44 4.54 1wewA4 PRO 10 HB2 0.23 0.04 0.10 -0.04 2.28 2.61 1wewA4 PRO 10 HB3 0.10 0.04 0.13 -0.04 2.02 2.24 1wewA4 PRO 10 HG2 0.16 0.04 -0.01 -0.04 2.03 2.18 1wewA4 PRO 10 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 1wewA4 PRO 10 HD2 0.05 0.07 0.20 -0.04 3.68 3.95 1wewA4 PRO 10 HD3 0.05 0.19 0.21 -0.04 3.65 4.06 1wewA4 PHE 11 H 0.24 -0.02 -0.93 -0.55 8.34 7.07 1wewA4 PHE 11 HA 0.01 0.24 0.82 -0.75 4.62 4.93 1wewA4 PHE 11 HB2 0.01 -0.06 0.00 -0.04 3.15 3.06 1wewA4 PHE 11 HB3 0.01 0.01 0.19 -0.04 3.06 3.23 1wewA4 PHE 11 HD2 0.01 -0.07 -0.35 -0.04 7.28 6.82 1wewA4 PHE 11 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1wewA4 PHE 11 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1wewA4 GLN 12 H 0.07 0.28 -0.24 -0.55 8.47 8.03 1wewA4 GLN 12 HA 0.05 0.20 0.97 -0.75 4.36 4.83 1wewA4 GLN 12 HB2 0.04 0.10 0.13 -0.04 2.15 2.38 1wewA4 GLN 12 HB3 0.01 0.09 0.02 -0.04 2.02 2.10 1wewA4 GLN 12 HG2 0.06 -0.14 -0.20 -0.04 2.40 2.08 1wewA4 GLN 12 HG3 0.02 -0.08 0.05 -0.04 2.39 2.35 1wewA4 GLN 12 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 1wewA4 GLN 12 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 1wewA4 PRO 13 HA 0.02 0.09 0.39 -0.51 4.44 4.43 1wewA4 PRO 13 HB2 0.21 0.00 -0.08 -0.04 2.28 2.37 1wewA4 PRO 13 HB3 0.05 0.06 0.05 -0.04 2.02 2.14 1wewA4 PRO 13 HG2 0.06 -0.02 0.03 -0.04 2.03 2.06 1wewA4 PRO 13 HG3 0.17 0.05 0.04 -0.04 2.03 2.25 1wewA4 PRO 13 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 1wewA4 PRO 13 HD3 0.05 0.20 0.14 -0.04 3.65 4.00 1wewA4 GLU 14 H 0.07 0.17 0.06 -0.55 8.60 8.35 1wewA4 GLU 14 HA 0.03 0.19 0.83 -0.75 4.29 4.58 1wewA4 GLU 14 HB2 0.06 -0.00 0.17 -0.04 2.09 2.28 1wewA4 GLU 14 HB3 0.05 0.04 0.07 -0.04 1.99 2.11 1wewA4 GLU 14 HG2 0.03 0.02 -0.10 -0.04 2.34 2.25 1wewA4 GLU 14 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 1wewA4 ILE 15 H -0.01 0.24 -0.16 -0.55 8.25 7.77 1wewA4 ILE 15 HA 0.32 -0.03 0.35 -0.75 4.18 4.07 1wewA4 ILE 15 HB -0.19 0.05 0.02 -0.04 1.89 1.73 1wewA4 ILE 15 HG12 -1.38 -0.02 -0.04 -0.04 1.49 -0.00 1wewA4 ILE 15 HG13 -0.28 0.07 -0.04 -0.04 1.21 0.92 1wewA4 ILE 15 HG23 -0.41 -0.04 -0.18 -0.04 0.93 0.25 1wewA4 ILE 15 HD13 -0.62 0.00 -0.06 -0.04 0.88 0.16 1wewA4 LYS 16 H 0.36 -0.00 0.30 -0.55 8.42 8.52 1wewA4 LYS 16 HA 0.08 0.25 0.77 -0.75 4.32 4.66 1wewA4 LYS 16 HB2 0.11 0.19 0.11 -0.04 1.87 2.24 1wewA4 LYS 16 HB3 0.16 -0.22 0.25 -0.04 1.79 1.93 1wewA4 LYS 16 HG2 0.07 -0.03 -0.01 -0.04 1.46 1.44 1wewA4 LYS 16 HG3 0.07 -0.04 -0.45 -0.04 1.46 1.00 1wewA4 LYS 16 HD2 0.05 0.07 0.03 -0.04 1.69 1.80 1wewA4 LYS 16 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1wewA4 LYS 16 HE2 0.04 0.00 -0.11 -0.04 2.99 2.88 1wewA4 LYS 16 HE3 0.05 0.07 0.16 -0.04 2.99 3.23 1wewA4 VAL 17 H 0.23 -0.24 0.26 -0.55 8.24 7.94 1wewA4 VAL 17 HA 0.10 0.20 0.45 -0.75 4.13 4.13 1wewA4 VAL 17 HB 0.02 0.34 0.38 -0.04 2.12 2.82 1wewA4 VAL 17 HG13 -0.04 0.11 -0.04 -0.04 0.97 0.96 1wewA4 VAL 17 HG23 -0.01 -0.01 -0.55 -0.04 0.95 0.33 1wewA4 ARG 18 H 0.09 -0.04 0.04 -0.55 8.46 8.00 1wewA4 ARG 18 HA 0.04 0.32 0.67 -0.75 4.34 4.62 1wewA4 ARG 18 HB2 0.05 -0.11 0.10 -0.04 1.90 1.90 1wewA4 ARG 18 HB3 0.04 -0.04 0.20 -0.04 1.80 1.96 1wewA4 ARG 18 HG2 0.03 0.06 0.01 -0.04 1.67 1.74 1wewA4 ARG 18 HG3 0.04 0.06 -0.14 -0.04 1.67 1.60 1wewA4 ARG 18 HD2 0.03 0.07 -0.01 -0.04 3.22 3.27 1wewA4 ARG 18 HD3 0.04 -0.06 0.01 -0.04 3.22 3.17 1wewA4 CYS 19 H 0.02 0.25 -0.64 -0.55 8.50 7.57 1wewA4 CYS 19 HA 0.05 0.02 0.41 -0.75 4.58 4.31 1wewA4 CYS 19 HB2 -0.09 0.10 0.18 -0.04 2.97 3.12 1wewA4 CYS 19 HB3 0.01 -0.03 0.04 -0.04 2.97 2.94 1wewA4 VAL 20 H 0.07 0.09 0.17 -0.55 8.24 8.02 1wewA4 VAL 20 HA 0.04 0.17 0.42 -0.75 4.13 4.00 1wewA4 VAL 20 HB 0.04 0.09 0.03 -0.04 2.12 2.24 1wewA4 VAL 20 HG13 0.05 0.00 0.08 -0.04 0.97 1.06 1wewA4 VAL 20 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 1wewA4 CYS 21 H 0.09 -0.03 -0.15 -0.55 8.50 7.86 1wewA4 CYS 21 HA 0.06 0.10 0.30 -0.75 4.58 4.28 1wewA4 CYS 21 HB2 0.15 -0.09 -0.06 -0.04 2.97 2.93 1wewA4 CYS 21 HB3 0.08 0.07 0.02 -0.04 2.97 3.11 1wewA4 GLY 22 H 0.05 0.13 -0.82 -0.55 8.43 7.25 1wewA4 GLY 22 HA2 0.04 0.11 0.25 -0.51 4.01 3.90 1wewA4 GLY 22 HA3 0.03 0.09 0.51 -0.51 4.01 4.13 1wewA4 ASN 23 H 0.06 -0.07 -0.05 -0.55 8.53 7.92 1wewA4 ASN 23 HA 0.04 0.24 0.82 -0.75 4.76 5.11 1wewA4 ASN 23 HB2 0.09 -0.13 0.11 -0.04 2.88 2.91 1wewA4 ASN 23 HB3 0.10 0.06 -0.08 -0.04 2.79 2.84 1wewA4 ASN 23 HD21 0.10 -0.15 -0.04 -0.04 7.03 6.91 1wewA4 ASN 23 HD22 -0.17 -0.06 -0.03 -0.04 7.74 7.44 1wewA4 SER 24 H 0.03 0.09 0.12 -0.55 8.46 8.16 1wewA4 SER 24 HA 0.01 0.34 0.88 -0.75 4.49 4.97 1wewA4 SER 24 HB2 0.01 0.03 0.20 -0.04 3.95 4.15 1wewA4 SER 24 HB3 0.02 0.08 -0.06 -0.04 3.93 3.92 1wewA4 LEU 25 H 0.04 0.02 0.02 -0.55 8.37 7.90 1wewA4 LEU 25 HA -0.01 0.27 0.92 -0.75 4.35 4.77 1wewA4 LEU 25 HB2 0.01 0.05 0.11 -0.04 1.64 1.76 1wewA4 LEU 25 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.56 1wewA4 LEU 25 HG 0.13 -0.09 -0.15 -0.04 1.64 1.48 1wewA4 LEU 25 HD13 0.07 -0.02 -0.34 -0.04 0.93 0.60 1wewA4 LEU 25 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 1wewA4 GLU 26 H -0.02 0.21 0.13 -0.55 8.60 8.38 1wewA4 GLU 26 HA -0.02 0.11 0.88 -0.75 4.29 4.51 1wewA4 GLU 26 HB2 -0.10 0.02 0.02 -0.04 2.09 1.98 1wewA4 GLU 26 HB3 -0.16 0.07 -0.04 -0.04 1.99 1.82 1wewA4 GLU 26 HG2 -0.27 0.03 -0.11 -0.04 2.34 1.95 1wewA4 GLU 26 HG3 -0.20 0.01 -0.26 -0.04 2.34 1.85 1wewA4 THR 27 H 0.06 0.11 0.03 -0.55 8.28 7.92 1wewA4 THR 27 HA 0.02 0.24 0.83 -0.75 4.39 4.73 1wewA4 THR 27 HB 0.04 -0.12 0.19 -0.04 4.32 4.38 1wewA4 THR 27 HG23 0.06 0.01 -0.11 -0.04 1.22 1.13 1wewA4 ASP 28 H 0.01 0.13 0.14 -0.55 8.40 8.13 1wewA4 ASP 28 HA -0.00 0.11 0.39 -0.75 4.63 4.37 1wewA4 ASP 28 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 1wewA4 ASP 28 HB3 0.01 -0.05 0.15 -0.04 2.70 2.76 1wewA4 SER 29 H 0.04 0.01 -0.16 -0.55 8.46 7.80 1wewA4 SER 29 HA 0.06 0.26 0.92 -0.75 4.49 4.98 1wewA4 SER 29 HB2 0.04 -0.11 0.06 -0.04 3.95 3.90 1wewA4 SER 29 HB3 0.04 0.07 0.02 -0.04 3.93 4.01 1wewA4 MET 30 H 0.15 0.35 0.12 -0.55 8.47 8.55 1wewA4 MET 30 HA 0.15 0.02 0.51 -0.75 4.52 4.45 1wewA4 MET 30 HB2 0.25 0.08 -0.17 -0.04 2.15 2.26 1wewA4 MET 30 HB3 0.48 -0.03 -0.18 -0.04 2.03 2.25 1wewA4 MET 30 HG2 0.15 -0.06 -0.01 -0.04 2.63 2.67 1wewA4 MET 30 HG3 0.10 0.04 -0.58 -0.04 2.56 2.08 1wewA4 MET 30 HE3 -0.09 -0.02 -0.23 -0.04 2.10 1.72 1wewA4 ILE 31 H 0.10 0.44 0.14 -0.55 8.25 8.38 1wewA4 ILE 31 HA -0.03 0.22 0.95 -0.75 4.18 4.56 1wewA4 ILE 31 HB -0.10 0.12 -0.04 -0.04 1.89 1.82 1wewA4 ILE 31 HG12 -0.18 0.23 0.10 -0.04 1.49 1.60 1wewA4 ILE 31 HG13 -0.14 -0.13 -0.02 -0.04 1.21 0.88 1wewA4 ILE 31 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.67 1wewA4 ILE 31 HD13 -1.29 -0.01 -0.06 -0.04 0.88 -0.52 1wewA4 GLN 32 H -0.40 0.22 0.10 -0.55 8.47 7.85 1wewA4 GLN 32 HA -0.64 0.19 0.62 -0.75 4.36 3.78 1wewA4 GLN 32 HB2 -2.00 -0.03 -0.07 -0.04 2.15 0.01 1wewA4 GLN 32 HB3 -0.60 0.07 -0.12 -0.04 2.02 1.33 1wewA4 GLN 32 HG2 -0.43 -0.05 -0.24 -0.04 2.40 1.64 1wewA4 GLN 32 HG3 -1.80 -0.06 -0.36 -0.04 2.39 0.13 1wewA4 GLN 32 HE21 0.04 0.33 0.03 -0.04 6.97 7.32 1wewA4 GLN 32 HE22 -0.05 -0.07 -0.04 -0.04 7.69 7.50 1wewA4 CYS 33 H -0.19 0.30 0.01 -0.55 8.50 8.07 1wewA4 CYS 33 HA -0.22 0.10 0.51 -0.75 4.58 4.21 1wewA4 CYS 33 HB2 -0.09 0.08 0.15 -0.04 2.97 3.07 1wewA4 CYS 33 HB3 -0.08 -0.14 0.13 -0.04 2.97 2.83 1wewA4 GLU 34 H -0.37 0.40 0.34 -0.55 8.60 8.43 1wewA4 GLU 34 HA -0.14 0.10 0.36 -0.75 4.29 3.85 1wewA4 GLU 34 HB2 -0.79 -0.08 0.22 -0.04 2.09 1.40 1wewA4 GLU 34 HB3 -0.18 0.01 0.01 -0.04 1.99 1.79 1wewA4 GLU 34 HG2 -0.38 0.04 0.27 -0.04 2.34 2.22 1wewA4 GLU 34 HG3 -0.48 -0.05 0.10 -0.04 2.34 1.87 1wewA4 ASP 35 H 0.07 -0.03 -0.11 -0.55 8.40 7.77 1wewA4 ASP 35 HA -0.04 0.10 0.34 -0.75 4.63 4.27 1wewA4 ASP 35 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 1wewA4 ASP 35 HB3 -0.08 -0.18 -0.00 -0.04 2.70 2.39 1wewA4 PRO 36 HA -0.91 0.20 0.48 -0.51 4.44 3.69 1wewA4 PRO 36 HB2 -0.10 0.06 -0.00 -0.04 2.28 2.20 1wewA4 PRO 36 HB3 -0.11 0.07 0.12 -0.04 2.02 2.06 1wewA4 PRO 36 HG2 -0.09 -0.10 0.16 -0.04 2.03 1.96 1wewA4 PRO 36 HG3 -0.07 0.09 0.10 -0.04 2.03 2.11 1wewA4 PRO 36 HD2 -0.10 0.02 0.23 -0.04 3.68 3.80 1wewA4 PRO 36 HD3 -0.09 0.20 0.17 -0.04 3.65 3.89 1wewA4 ARG 37 H -0.13 0.08 0.00 -0.55 8.46 7.86 1wewA4 ARG 37 HA -0.03 0.13 0.36 -0.75 4.34 4.04 1wewA4 ARG 37 HB2 -0.06 -0.09 0.05 -0.04 1.90 1.77 1wewA4 ARG 37 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.77 1wewA4 ARG 37 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.58 1wewA4 ARG 37 HG3 -0.04 0.02 0.02 -0.04 1.67 1.64 1wewA4 ARG 37 HD2 -0.01 0.06 0.01 -0.04 3.22 3.23 1wewA4 ARG 37 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1wewA4 CYS 38 H -0.11 -0.07 -0.36 -0.55 8.50 7.41 1wewA4 CYS 38 HA -0.01 0.09 0.36 -0.75 4.58 4.26 1wewA4 CYS 38 HB2 -0.06 -0.01 0.03 -0.04 2.97 2.90 1wewA4 CYS 38 HB3 -0.07 -0.04 0.07 -0.04 2.97 2.88 1wewA4 HIS 39 H -0.15 0.36 -0.11 -0.55 8.41 7.97 1wewA4 HIS 39 HA -0.17 0.23 0.31 -0.75 4.63 4.25 1wewA4 HIS 39 HB2 -0.01 0.17 -0.45 -0.04 3.26 2.93 1wewA4 HIS 39 HB3 -0.01 -0.15 0.17 -0.04 3.20 3.17 1wewA4 HIS 39 HD2 -0.16 0.06 -0.01 -0.04 6.97 6.82 1wewA4 HIS 39 HE1 -0.03 -0.10 0.04 -0.04 7.75 7.61 1wewA4 VAL 40 H -0.01 -0.07 -0.48 -0.55 8.24 7.12 1wewA4 VAL 40 HA 0.15 0.06 0.74 -0.75 4.13 4.32 1wewA4 VAL 40 HB 0.08 -0.17 0.03 -0.04 2.12 2.03 1wewA4 VAL 40 HG13 0.05 0.14 -0.01 -0.04 0.97 1.10 1wewA4 VAL 40 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 1wewA4 TRP 41 H 0.40 -0.14 0.30 -0.55 7.97 7.98 1wewA4 TRP 41 HA 0.05 0.44 0.75 -0.75 4.62 5.10 1wewA4 TRP 41 HB2 -0.02 -0.07 0.09 -0.04 3.23 3.19 1wewA4 TRP 41 HB3 -0.02 0.01 -0.13 -0.04 3.23 3.05 1wewA4 TRP 41 HD1 0.01 -0.27 0.18 -0.04 7.22 7.10 1wewA4 TRP 41 HE1 -0.02 0.06 -0.09 -0.04 10.20 10.10 1wewA4 TRP 41 HE3 -0.00 -0.13 -0.48 -0.04 7.59 6.94 1wewA4 TRP 41 HZ2 -0.04 0.03 -0.07 -0.04 7.44 7.32 1wewA4 TRP 41 HZ3 -0.00 0.15 -0.08 -0.04 7.13 7.15 1wewA4 TRP 41 HH2 -0.01 0.03 -0.04 -0.04 7.19 7.12 1wewA4 GLN 42 H 0.15 0.76 0.29 -0.55 8.47 9.13 1wewA4 GLN 42 HA -0.03 0.06 0.90 -0.75 4.36 4.54 1wewA4 GLN 42 HB2 0.18 0.09 0.02 -0.04 2.15 2.40 1wewA4 GLN 42 HB3 0.07 0.03 -0.00 -0.04 2.02 2.08 1wewA4 GLN 42 HG2 0.06 -0.01 -0.03 -0.04 2.40 2.38 1wewA4 GLN 42 HG3 0.14 0.01 -0.34 -0.04 2.39 2.16 1wewA4 GLN 42 HE21 0.10 0.08 0.06 -0.04 6.97 7.17 1wewA4 GLN 42 HE22 0.08 -0.08 0.12 -0.04 7.69 7.77 1wewA4 HIS 43 H -0.28 0.10 0.13 -0.55 8.41 7.82 1wewA4 HIS 43 HA 0.05 0.14 0.44 -0.75 4.63 4.51 1wewA4 HIS 43 HB2 0.02 -0.03 0.02 -0.04 3.26 3.23 1wewA4 HIS 43 HB3 0.01 -0.01 0.03 -0.04 3.20 3.19 1wewA4 HIS 43 HD2 0.03 -0.05 0.02 -0.04 6.97 6.93 1wewA4 HIS 43 HE1 0.02 0.06 -0.12 -0.04 7.75 7.67 1wewA4 VAL 44 H 0.11 0.26 0.18 -0.55 8.24 8.24 1wewA4 VAL 44 HA -0.06 0.11 0.55 -0.75 4.13 3.98 1wewA4 VAL 44 HB 0.02 -0.00 0.04 -0.04 2.12 2.13 1wewA4 VAL 44 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.91 1wewA4 VAL 44 HG23 0.03 0.04 -0.26 -0.04 0.95 0.72 1wewA4 GLY 45 H 0.04 -0.01 -0.15 -0.55 8.43 7.77 1wewA4 GLY 45 HA2 -0.01 0.40 0.62 -0.51 4.01 4.51 1wewA4 GLY 45 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.80 1wewA4 CYS 46 H 0.02 0.12 -0.79 -0.55 8.50 7.30 1wewA4 CYS 46 HA 0.04 0.25 0.86 -0.75 4.58 4.96 1wewA4 CYS 46 HB2 0.12 0.03 -0.02 -0.04 2.97 3.06 1wewA4 CYS 46 HB3 0.09 -0.05 -0.06 -0.04 2.97 2.91 1wewA4 VAL 47 H -0.02 0.14 0.04 -0.55 8.24 7.85 1wewA4 VAL 47 HA 0.04 0.17 0.75 -0.75 4.13 4.34 1wewA4 VAL 47 HB 0.13 0.04 -0.02 -0.04 2.12 2.23 1wewA4 VAL 47 HG13 0.14 -0.03 -0.07 -0.04 0.97 0.98 1wewA4 VAL 47 HG23 -0.42 0.05 0.02 -0.04 0.95 0.57 1wewA4 ILE 48 H -0.13 -0.01 0.09 -0.55 8.25 7.65 1wewA4 ILE 48 HA -0.07 -0.04 0.48 -0.75 4.18 3.80 1wewA4 ILE 48 HB -0.08 0.34 0.23 -0.04 1.89 2.34 1wewA4 ILE 48 HG12 -0.32 -0.15 0.17 -0.04 1.49 1.15 1wewA4 ILE 48 HG13 -0.20 -0.01 0.10 -0.04 1.21 1.05 1wewA4 ILE 48 HG23 -0.06 -0.00 0.00 -0.04 0.93 0.83 1wewA4 ILE 48 HD13 -0.39 -0.00 0.01 -0.04 0.88 0.46 1wewA4 LEU 49 H -0.01 0.02 0.16 -0.55 8.37 8.00 1wewA4 LEU 49 HA 0.00 0.06 0.27 -0.75 4.35 3.93 1wewA4 LEU 49 HB2 -0.00 0.00 0.07 -0.04 1.64 1.68 1wewA4 LEU 49 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 1wewA4 LEU 49 HG 0.01 -0.01 0.06 -0.04 1.64 1.65 1wewA4 LEU 49 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1wewA4 LEU 49 HD23 0.02 0.01 0.08 -0.04 0.89 0.96 1wewA4 PRO 50 HA -0.01 0.15 0.40 -0.51 4.44 4.47 1wewA4 PRO 50 HB2 -0.00 -0.04 -0.05 -0.04 2.28 2.15 1wewA4 PRO 50 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 1wewA4 PRO 50 HG2 0.00 -0.15 0.15 -0.04 2.03 1.99 1wewA4 PRO 50 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1wewA4 PRO 50 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1wewA4 PRO 50 HD3 0.00 0.19 0.13 -0.04 3.65 3.93 1wewA4 ASP 51 H -0.00 0.04 -0.03 -0.55 8.40 7.86 1wewA4 ASP 51 HA -0.00 -0.09 0.26 -0.75 4.63 4.04 1wewA4 ASP 51 HB2 -0.01 0.23 -0.43 -0.04 2.71 2.47 1wewA4 ASP 51 HB3 -0.00 0.36 0.15 -0.04 2.70 3.16 1wewA4 LYS 52 H -0.00 -0.02 -0.11 -0.55 8.42 7.74 1wewA4 LYS 52 HA -0.00 0.12 0.23 -0.75 4.32 3.92 1wewA4 LYS 52 HB2 -0.00 -0.07 0.07 -0.04 1.87 1.83 1wewA4 LYS 52 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 1wewA4 LYS 52 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 1wewA4 LYS 52 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1wewA4 LYS 52 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.53 1wewA4 LYS 52 HD3 -0.00 0.04 -0.14 -0.04 1.68 1.54 1wewA4 LYS 52 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1wewA4 LYS 52 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1wewA4 PRO 53 HA -0.00 0.07 0.41 -0.51 4.44 4.42 1wewA4 PRO 53 HB2 0.00 0.06 -0.07 -0.04 2.28 2.23 1wewA4 PRO 53 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1wewA4 PRO 53 HG2 0.00 0.03 0.00 -0.04 2.03 2.02 1wewA4 PRO 53 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1wewA4 PRO 53 HD2 -0.00 -0.09 -0.04 -0.04 3.68 3.51 1wewA4 PRO 53 HD3 0.00 0.11 0.09 -0.04 3.65 3.81 1wewA4 MET 54 H -0.00 0.00 -0.39 -0.55 8.47 7.54 1wewA4 MET 54 HA -0.00 0.07 0.66 -0.75 4.52 4.51 1wewA4 MET 54 HB2 -0.00 -0.10 0.10 -0.04 2.15 2.11 1wewA4 MET 54 HB3 -0.00 0.22 0.03 -0.04 2.03 2.24 1wewA4 MET 54 HG2 0.00 0.07 -0.03 -0.04 2.63 2.63 1wewA4 MET 54 HG3 0.00 -0.14 -0.12 -0.04 2.56 2.26 1wewA4 MET 54 HE3 0.00 0.03 0.02 -0.04 2.10 2.11 1wewA4 ASP 55 H -0.00 0.22 -0.10 -0.55 8.40 7.97 1wewA4 ASP 55 HA -0.00 0.20 0.50 -0.75 4.63 4.57 1wewA4 ASP 55 HB2 -0.00 0.10 0.05 -0.04 2.71 2.82 1wewA4 ASP 55 HB3 -0.00 -0.09 0.12 -0.04 2.70 2.68 1wewA4 GLY 56 H -0.00 -0.02 -0.02 -0.55 8.43 7.85 1wewA4 GLY 56 HA2 -0.00 0.09 0.53 -0.51 4.01 4.12 1wewA4 GLY 56 HA3 0.00 -0.06 0.30 -0.51 4.01 3.74 1wewA4 ASN 57 H 0.00 -0.01 0.05 -0.55 8.53 8.02 1wewA4 ASN 57 HA -0.00 -0.06 -0.01 -0.75 4.76 3.94 1wewA4 ASN 57 HB2 0.00 0.00 0.10 -0.04 2.88 2.95 1wewA4 ASN 57 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 1wewA4 ASN 57 HD21 0.00 0.03 -0.18 -0.04 7.03 6.84 1wewA4 ASN 57 HD22 0.00 -0.03 -0.12 -0.04 7.74 7.55 1wewA4 PRO 58 HA 0.00 -0.02 0.38 -0.51 4.44 4.29 1wewA4 PRO 58 HB2 -0.00 0.15 -0.02 -0.04 2.28 2.37 1wewA4 PRO 58 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 1wewA4 PRO 58 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1wewA4 PRO 58 HG3 0.00 -0.05 0.09 -0.04 2.03 2.03 1wewA4 PRO 58 HD2 0.00 0.14 0.30 -0.04 3.68 4.08 1wewA4 PRO 58 HD3 0.00 -0.01 0.19 -0.04 3.65 3.79 1wewA4 PRO 59 HA -0.00 0.15 0.30 -0.51 4.44 4.38 1wewA4 PRO 59 HB2 -0.00 0.00 0.11 -0.04 2.28 2.35 1wewA4 PRO 59 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1wewA4 PRO 59 HG2 -0.00 0.12 -0.01 -0.04 2.03 2.10 1wewA4 PRO 59 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 1wewA4 PRO 59 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1wewA4 PRO 59 HD3 0.00 0.03 0.19 -0.04 3.65 3.83 1wewA4 LEU 60 H -0.01 0.02 0.08 -0.55 8.37 7.92 1wewA4 LEU 60 HA -0.02 0.08 0.30 -0.75 4.35 3.95 1wewA4 LEU 60 HB2 -0.04 0.05 0.03 -0.04 1.64 1.64 1wewA4 LEU 60 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.64 1wewA4 LEU 60 HG -0.00 -0.10 -0.08 -0.04 1.64 1.42 1wewA4 LEU 60 HD13 -0.01 0.03 -0.40 -0.04 0.93 0.51 1wewA4 LEU 60 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1wewA4 PRO 61 HA -0.00 0.03 0.49 -0.51 4.44 4.45 1wewA4 PRO 61 HB2 0.02 0.26 0.09 -0.04 2.28 2.61 1wewA4 PRO 61 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 1wewA4 PRO 61 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 1wewA4 PRO 61 HG3 -0.03 -0.03 0.10 -0.04 2.03 2.03 1wewA4 PRO 61 HD2 -0.06 0.02 0.18 -0.04 3.68 3.77 1wewA4 PRO 61 HD3 -0.04 0.17 0.15 -0.04 3.65 3.89 1wewA4 GLU 62 H -0.00 0.13 0.19 -0.55 8.60 8.37 1wewA4 GLU 62 HA -0.01 0.06 0.33 -0.75 4.29 3.91 1wewA4 GLU 62 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 1wewA4 GLU 62 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1wewA4 GLU 62 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 1wewA4 GLU 62 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1wewA4 SER 63 H -0.01 0.02 -0.17 -0.55 8.46 7.74 1wewA4 SER 63 HA -0.08 0.24 0.93 -0.75 4.49 4.82 1wewA4 SER 63 HB2 -0.05 -0.03 0.00 -0.04 3.95 3.84 1wewA4 SER 63 HB3 -0.19 -0.05 0.06 -0.04 3.93 3.71 1wewA4 PHE 64 H -0.27 0.20 0.19 -0.55 8.34 7.91 1wewA4 PHE 64 HA -0.12 0.07 0.44 -0.75 4.62 4.27 1wewA4 PHE 64 HB2 -0.07 0.17 0.07 -0.04 3.15 3.27 1wewA4 PHE 64 HB3 -0.13 0.05 -0.27 -0.04 3.06 2.67 1wewA4 PHE 64 HD2 -0.07 0.09 -0.19 -0.04 7.28 7.08 1wewA4 PHE 64 HE2 -0.02 0.05 -0.23 -0.04 7.38 7.15 1wewA4 PHE 64 HZ 0.00 -0.12 -0.17 -0.04 7.32 7.00 1wewA4 TYR 65 H -0.41 0.29 0.11 -0.55 8.29 7.73 1wewA4 TYR 65 HA -0.64 0.01 0.98 -0.75 4.56 4.16 1wewA4 TYR 65 HB2 -0.21 0.05 0.06 -0.04 3.06 2.93 1wewA4 TYR 65 HB3 -0.24 0.01 -0.07 -0.04 2.98 2.64 1wewA4 TYR 65 HD2 -0.16 -0.05 0.00 -0.04 7.15 6.90 1wewA4 TYR 65 HE2 -0.10 -0.05 -0.01 -0.04 6.85 6.65 1wewA4 CYS 66 H -0.43 0.07 0.11 -0.55 8.50 7.70 1wewA4 CYS 66 HA -0.02 0.16 0.33 -0.75 4.58 4.29 1wewA4 CYS 66 HB2 0.04 0.01 0.15 -0.04 2.97 3.13 1wewA4 CYS 66 HB3 -0.07 0.10 0.10 -0.04 2.97 3.06 1wewA4 GLU 67 H 0.05 0.18 0.18 -0.55 8.60 8.46 1wewA4 GLU 67 HA 0.02 0.20 0.55 -0.75 4.29 4.31 1wewA4 GLU 67 HB2 0.03 0.09 0.07 -0.04 2.09 2.23 1wewA4 GLU 67 HB3 0.06 0.05 0.13 -0.04 1.99 2.18 1wewA4 GLU 67 HG2 0.05 -0.03 0.11 -0.04 2.34 2.42 1wewA4 GLU 67 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.27 1wewA4 ILE 68 H -0.00 0.05 -0.08 -0.55 8.25 7.67 1wewA4 ILE 68 HA -0.02 0.18 0.44 -0.75 4.18 4.03 1wewA4 ILE 68 HB -0.02 -0.07 0.01 -0.04 1.89 1.77 1wewA4 ILE 68 HG12 -0.00 0.08 0.01 -0.04 1.49 1.54 1wewA4 ILE 68 HG13 0.01 -0.11 0.03 -0.04 1.21 1.10 1wewA4 ILE 68 HG23 -0.02 0.03 0.00 -0.04 0.93 0.90 1wewA4 ILE 68 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1wewA4 CYS 69 H -0.06 -0.00 -0.75 -0.55 8.50 7.14 1wewA4 CYS 69 HA -0.12 0.26 0.82 -0.75 4.58 4.80 1wewA4 CYS 69 HB2 -0.07 -0.09 -0.02 -0.04 2.97 2.74 1wewA4 CYS 69 HB3 -0.29 0.10 -0.05 -0.04 2.97 2.68 1wewA4 ARG 70 H -0.07 0.38 -0.06 -0.55 8.46 8.15 1wewA4 ARG 70 HA -0.10 0.08 0.35 -0.75 4.34 3.91 1wewA4 ARG 70 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.90 1wewA4 ARG 70 HB3 -0.01 0.16 0.10 -0.04 1.80 2.00 1wewA4 ARG 70 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1wewA4 ARG 70 HG3 -0.01 -0.01 0.19 -0.04 1.67 1.80 1wewA4 ARG 70 HD2 -0.01 0.07 -0.70 -0.04 3.22 2.54 1wewA4 ARG 70 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1wewA4 LEU 71 H -0.05 0.17 -0.42 -0.55 8.37 7.53 1wewA4 LEU 71 HA -0.03 0.08 0.47 -0.75 4.35 4.12 1wewA4 LEU 71 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 1wewA4 LEU 71 HB3 -0.02 0.17 0.12 -0.04 1.64 1.87 1wewA4 LEU 71 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 1wewA4 LEU 71 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.66 1wewA4 LEU 71 HD23 -0.02 0.03 0.00 -0.04 0.89 0.87 1wewA4 THR 72 H -0.08 0.06 -0.57 -0.55 8.28 7.15 1wewA4 THR 72 HA -0.05 0.06 0.69 -0.75 4.39 4.34 1wewA4 THR 72 HB -0.07 0.00 0.02 -0.04 4.32 4.23 1wewA4 THR 72 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 1wewA4 SER 73 H -0.05 0.17 0.13 -0.55 8.46 8.16 1wewA4 SER 73 HA -0.09 0.15 0.60 -0.75 4.49 4.39 1wewA4 SER 73 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 1wewA4 SER 73 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.89 1wewA4 GLY 74 H -0.07 0.23 0.18 -0.55 8.43 8.23 1wewA4 GLY 74 HA2 -0.04 0.11 0.53 -0.51 4.01 4.10 1wewA4 GLY 74 HA3 -0.06 0.06 0.24 -0.51 4.01 3.74 1wewA4 PRO 75 HA -0.02 0.04 0.44 -0.51 4.44 4.39 1wewA4 PRO 75 HB2 -0.02 0.02 0.16 -0.04 2.28 2.40 1wewA4 PRO 75 HB3 -0.02 0.02 0.12 -0.04 2.02 2.09 1wewA4 PRO 75 HG2 -0.03 0.03 0.15 -0.04 2.03 2.14 1wewA4 PRO 75 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 1wewA4 PRO 75 HD2 -0.04 0.12 0.16 -0.04 3.68 3.88 1wewA4 PRO 75 HD3 -0.03 0.13 0.17 -0.04 3.65 3.87 1wewA4 SER 76 H -0.03 0.39 0.29 -0.55 8.46 8.56 1wewA4 SER 76 HA -0.02 -0.02 0.48 -0.75 4.49 4.19 1wewA4 SER 76 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.89 1wewA4 SER 76 HB3 -0.03 0.15 -0.13 -0.04 3.93 3.87 1wewA4 SER 77 H -0.01 0.10 0.12 -0.55 8.46 8.13 1wewA4 SER 77 HA -0.01 0.05 0.52 -0.75 4.49 4.30 1wewA4 SER 77 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 1wewA4 SER 77 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 1wewA4 GLY 78 H -0.00 0.12 0.12 -0.55 8.43 8.12 1wewA4 GLY 78 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1wewA4 GLY 78 HA3 0.01 0.13 0.17 -0.51 4.01 3.81