============================================================================= 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 -1.429 21.880 -1.149 -99.200 -91.000 HIS 39 0.900 -6.100 2.006 -2.139 -99.200 -91.000 TRP 41 1.040 1.138 5.253 0.367 -99.200 -91.000 TRP6 41 1.020 1.547 5.420 -1.950 -99.200 -91.000 HIS 43 0.900 9.909 2.407 3.705 -99.200 -91.000 PHE 64 1.000 2.892 -4.942 -1.856 -99.200 -91.000 TYR 65 0.840 -3.843 -8.375 -2.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wewA18 GLY 1 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 1wewA18 GLY 1 HA3 -0.01 -0.06 0.15 -0.51 4.01 3.59 1wewA18 SER 2 H -0.01 0.13 0.03 -0.55 8.46 8.06 1wewA18 SER 2 HA -0.01 0.20 0.94 -0.75 4.49 4.87 1wewA18 SER 2 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 1wewA18 SER 2 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.02 1wewA18 SER 3 H -0.01 0.31 0.01 -0.55 8.46 8.23 1wewA18 SER 3 HA -0.01 0.10 0.76 -0.75 4.49 4.58 1wewA18 SER 3 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.90 1wewA18 SER 3 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 1wewA18 GLY 4 H -0.01 0.22 0.09 -0.55 8.43 8.17 1wewA18 GLY 4 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 1wewA18 GLY 4 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 1wewA18 SER 5 H -0.02 0.16 0.07 -0.55 8.46 8.12 1wewA18 SER 5 HA -0.01 0.11 0.58 -0.75 4.49 4.41 1wewA18 SER 5 HB2 -0.01 0.08 0.04 -0.04 3.95 4.03 1wewA18 SER 5 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.96 1wewA18 SER 6 H -0.01 0.29 0.26 -0.55 8.46 8.45 1wewA18 SER 6 HA -0.01 0.14 0.67 -0.75 4.49 4.52 1wewA18 SER 6 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1wewA18 SER 6 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1wewA18 GLY 7 H -0.01 0.13 0.14 -0.55 8.43 8.14 1wewA18 GLY 7 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.78 1wewA18 GLY 7 HA3 -0.00 0.18 0.89 -0.51 4.01 4.57 1wewA18 GLU 8 H -0.00 0.10 0.12 -0.55 8.60 8.28 1wewA18 GLU 8 HA 0.00 0.01 0.45 -0.75 4.29 4.00 1wewA18 GLU 8 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1wewA18 GLU 8 HB3 0.01 0.06 0.01 -0.04 1.99 2.02 1wewA18 GLU 8 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 1wewA18 GLU 8 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1wewA18 ASP 9 H 0.02 0.11 0.22 -0.55 8.40 8.20 1wewA18 ASP 9 HA 0.02 0.28 0.84 -0.75 4.63 5.02 1wewA18 ASP 9 HB2 0.05 -0.09 0.01 -0.04 2.71 2.64 1wewA18 ASP 9 HB3 0.02 0.03 0.07 -0.04 2.70 2.77 1wewA18 PRO 10 HA 0.07 0.11 0.39 -0.51 4.44 4.50 1wewA18 PRO 10 HB2 0.20 0.04 0.09 -0.04 2.28 2.56 1wewA18 PRO 10 HB3 0.08 0.03 0.11 -0.04 2.02 2.21 1wewA18 PRO 10 HG2 0.20 0.04 -0.02 -0.04 2.03 2.21 1wewA18 PRO 10 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 1wewA18 PRO 10 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1wewA18 PRO 10 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 1wewA18 PHE 11 H 0.23 0.00 -0.90 -0.55 8.34 7.11 1wewA18 PHE 11 HA -0.01 0.24 0.79 -0.75 4.62 4.89 1wewA18 PHE 11 HB2 -0.02 -0.04 -0.02 -0.04 3.15 3.03 1wewA18 PHE 11 HB3 -0.02 0.01 0.13 -0.04 3.06 3.14 1wewA18 PHE 11 HD2 -0.01 -0.07 -0.31 -0.04 7.28 6.85 1wewA18 PHE 11 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1wewA18 PHE 11 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 1wewA18 GLN 12 H 0.06 0.22 -0.28 -0.55 8.47 7.92 1wewA18 GLN 12 HA 0.02 0.01 0.37 -0.75 4.36 4.01 1wewA18 GLN 12 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 1wewA18 GLN 12 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.98 1wewA18 GLN 12 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 1wewA18 GLN 12 HG3 0.02 0.21 0.16 -0.04 2.39 2.74 1wewA18 GLN 12 HE21 0.01 -0.09 0.04 -0.04 6.97 6.89 1wewA18 GLN 12 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1wewA18 PRO 13 HA -0.02 0.04 0.45 -0.51 4.44 4.39 1wewA18 PRO 13 HB2 -0.09 -0.04 -0.05 -0.04 2.28 2.05 1wewA18 PRO 13 HB3 -0.03 0.05 0.11 -0.04 2.02 2.12 1wewA18 PRO 13 HG2 -0.07 -0.04 0.13 -0.04 2.03 2.01 1wewA18 PRO 13 HG3 -0.05 0.02 0.09 -0.04 2.03 2.05 1wewA18 PRO 13 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.84 1wewA18 PRO 13 HD3 0.03 0.29 0.20 -0.04 3.65 4.13 1wewA18 GLU 14 H -0.01 0.15 0.11 -0.55 8.60 8.29 1wewA18 GLU 14 HA -0.01 0.16 0.56 -0.75 4.29 4.25 1wewA18 GLU 14 HB2 0.01 -0.03 0.19 -0.04 2.09 2.21 1wewA18 GLU 14 HB3 0.02 0.01 0.12 -0.04 1.99 2.11 1wewA18 GLU 14 HG2 -0.00 0.04 -0.02 -0.04 2.34 2.31 1wewA18 GLU 14 HG3 -0.01 0.05 0.02 -0.04 2.34 2.35 1wewA18 ILE 15 H -0.05 0.45 -0.06 -0.55 8.25 8.05 1wewA18 ILE 15 HA -0.01 0.03 0.48 -0.75 4.18 3.93 1wewA18 ILE 15 HB -0.14 0.06 -0.03 -0.04 1.89 1.74 1wewA18 ILE 15 HG12 -0.18 0.00 -0.22 -0.04 1.49 1.05 1wewA18 ILE 15 HG13 -0.27 0.02 -0.05 -0.04 1.21 0.86 1wewA18 ILE 15 HG23 -0.60 -0.04 -0.15 -0.04 0.93 0.10 1wewA18 ILE 15 HD13 -0.66 -0.00 -0.08 -0.04 0.88 0.09 1wewA18 LYS 16 H 0.43 0.12 0.17 -0.55 8.42 8.58 1wewA18 LYS 16 HA 0.12 0.16 0.36 -0.75 4.32 4.21 1wewA18 LYS 16 HB2 0.23 0.27 0.24 -0.04 1.87 2.57 1wewA18 LYS 16 HB3 0.35 -0.48 0.37 -0.04 1.79 1.98 1wewA18 LYS 16 HG2 0.09 -0.09 0.10 -0.04 1.46 1.51 1wewA18 LYS 16 HG3 0.10 -0.04 -0.16 -0.04 1.46 1.32 1wewA18 LYS 16 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 1wewA18 LYS 16 HD3 0.08 0.05 0.02 -0.04 1.68 1.78 1wewA18 LYS 16 HE2 0.08 0.15 0.02 -0.04 2.99 3.21 1wewA18 LYS 16 HE3 0.06 0.02 0.02 -0.04 2.99 3.06 1wewA18 VAL 17 H 0.28 -0.11 0.15 -0.55 8.24 8.01 1wewA18 VAL 17 HA 0.03 0.10 0.41 -0.75 4.13 3.91 1wewA18 VAL 17 HB 0.03 0.28 0.30 -0.04 2.12 2.69 1wewA18 VAL 17 HG13 -0.00 -0.01 0.14 -0.04 0.97 1.06 1wewA18 VAL 17 HG23 -0.01 -0.04 -0.60 -0.04 0.95 0.26 1wewA18 ARG 18 H 0.08 -0.09 -0.02 -0.55 8.46 7.88 1wewA18 ARG 18 HA 0.04 0.28 0.65 -0.75 4.34 4.56 1wewA18 ARG 18 HB2 0.06 -0.13 0.08 -0.04 1.90 1.86 1wewA18 ARG 18 HB3 0.04 -0.04 0.20 -0.04 1.80 1.97 1wewA18 ARG 18 HG2 0.04 -0.00 -0.00 -0.04 1.67 1.67 1wewA18 ARG 18 HG3 0.04 0.05 0.02 -0.04 1.67 1.73 1wewA18 ARG 18 HD2 0.05 -0.01 -0.64 -0.04 3.22 2.58 1wewA18 ARG 18 HD3 0.06 -0.02 -0.14 -0.04 3.22 3.07 1wewA18 CYS 19 H -0.00 0.26 -0.65 -0.55 8.50 7.57 1wewA18 CYS 19 HA 0.04 -0.01 0.37 -0.75 4.58 4.23 1wewA18 CYS 19 HB2 -0.17 0.11 0.20 -0.04 2.97 3.08 1wewA18 CYS 19 HB3 0.07 -0.03 0.04 -0.04 2.97 3.01 1wewA18 VAL 20 H 0.08 0.05 0.18 -0.55 8.24 8.00 1wewA18 VAL 20 HA 0.05 0.24 0.62 -0.75 4.13 4.28 1wewA18 VAL 20 HB 0.05 0.10 0.02 -0.04 2.12 2.25 1wewA18 VAL 20 HG13 0.06 0.01 0.03 -0.04 0.97 1.03 1wewA18 VAL 20 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 1wewA18 CYS 21 H 0.09 0.00 0.07 -0.55 8.50 8.12 1wewA18 CYS 21 HA 0.05 0.10 0.30 -0.75 4.58 4.28 1wewA18 CYS 21 HB2 0.06 0.08 -0.01 -0.04 2.97 3.06 1wewA18 CYS 21 HB3 0.08 0.03 0.11 -0.04 2.97 3.15 1wewA18 GLY 22 H 0.07 -0.11 -1.13 -0.55 8.43 6.72 1wewA18 GLY 22 HA2 0.05 0.09 0.15 -0.51 4.01 3.79 1wewA18 GLY 22 HA3 0.04 0.14 0.55 -0.51 4.01 4.23 1wewA18 ASN 23 H 0.10 -0.03 -0.12 -0.55 8.53 7.93 1wewA18 ASN 23 HA 0.05 0.23 0.92 -0.75 4.76 5.20 1wewA18 ASN 23 HB2 0.14 -0.10 0.00 -0.04 2.88 2.88 1wewA18 ASN 23 HB3 0.10 -0.04 -0.06 -0.04 2.79 2.74 1wewA18 ASN 23 HD21 0.02 0.01 -0.13 -0.04 7.03 6.90 1wewA18 ASN 23 HD22 0.04 0.18 -0.69 -0.04 7.74 7.23 1wewA18 SER 24 H 0.05 0.19 0.08 -0.55 8.46 8.22 1wewA18 SER 24 HA 0.05 0.27 0.67 -0.75 4.49 4.72 1wewA18 SER 24 HB2 0.02 0.03 0.23 -0.04 3.95 4.20 1wewA18 SER 24 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 1wewA18 LEU 25 H 0.13 0.24 -0.71 -0.55 8.37 7.48 1wewA18 LEU 25 HA 0.04 0.23 0.90 -0.75 4.35 4.78 1wewA18 LEU 25 HB2 0.03 0.04 0.07 -0.04 1.64 1.73 1wewA18 LEU 25 HB3 0.04 -0.03 -0.14 -0.04 1.64 1.47 1wewA18 LEU 25 HG 0.13 -0.05 -0.15 -0.04 1.64 1.54 1wewA18 LEU 25 HD13 -0.03 -0.01 -0.43 -0.04 0.93 0.41 1wewA18 LEU 25 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.73 1wewA18 GLU 26 H 0.04 0.20 0.14 -0.55 8.60 8.44 1wewA18 GLU 26 HA 0.14 0.11 0.91 -0.75 4.29 4.70 1wewA18 GLU 26 HB2 -0.04 0.02 0.03 -0.04 2.09 2.05 1wewA18 GLU 26 HB3 -0.08 0.07 -0.01 -0.04 1.99 1.93 1wewA18 GLU 26 HG2 -0.15 -0.06 -0.12 -0.04 2.34 1.97 1wewA18 GLU 26 HG3 -0.04 -0.00 -0.44 -0.04 2.34 1.82 1wewA18 THR 27 H 0.14 0.09 0.07 -0.55 8.28 8.03 1wewA18 THR 27 HA 0.01 0.25 0.85 -0.75 4.39 4.74 1wewA18 THR 27 HB 0.03 -0.11 0.21 -0.04 4.32 4.41 1wewA18 THR 27 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 1wewA18 ASP 28 H 0.00 0.13 0.16 -0.55 8.40 8.14 1wewA18 ASP 28 HA -0.02 0.11 0.38 -0.75 4.63 4.35 1wewA18 ASP 28 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 1wewA18 ASP 28 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 1wewA18 SER 29 H 0.03 0.02 -0.22 -0.55 8.46 7.74 1wewA18 SER 29 HA 0.01 0.23 0.69 -0.75 4.49 4.67 1wewA18 SER 29 HB2 0.02 -0.08 -0.06 -0.04 3.95 3.80 1wewA18 SER 29 HB3 0.03 0.02 -0.03 -0.04 3.93 3.92 1wewA18 MET 30 H 0.11 0.36 0.15 -0.55 8.47 8.54 1wewA18 MET 30 HA 0.08 -0.03 0.61 -0.75 4.52 4.42 1wewA18 MET 30 HB2 0.21 0.06 -0.18 -0.04 2.15 2.20 1wewA18 MET 30 HB3 0.38 -0.00 -0.18 -0.04 2.03 2.18 1wewA18 MET 30 HG2 0.12 -0.07 0.15 -0.04 2.63 2.79 1wewA18 MET 30 HG3 0.08 -0.01 -0.34 -0.04 2.56 2.26 1wewA18 MET 30 HE3 -0.06 0.06 -0.03 -0.04 2.10 2.03 1wewA18 ILE 31 H -0.07 0.24 0.16 -0.55 8.25 8.03 1wewA18 ILE 31 HA -0.09 0.20 0.92 -0.75 4.18 4.45 1wewA18 ILE 31 HB -0.27 0.16 0.00 -0.04 1.89 1.74 1wewA18 ILE 31 HG12 -1.13 0.00 -0.31 -0.04 1.49 0.01 1wewA18 ILE 31 HG13 -1.11 0.04 -0.08 -0.04 1.21 0.02 1wewA18 ILE 31 HG23 -0.12 -0.03 -0.08 -0.04 0.93 0.66 1wewA18 ILE 31 HD13 -0.46 -0.09 0.13 -0.04 0.88 0.41 1wewA18 GLN 32 H -0.34 0.17 0.12 -0.55 8.47 7.88 1wewA18 GLN 32 HA -0.72 0.33 0.65 -0.75 4.36 3.86 1wewA18 GLN 32 HB2 -1.14 -0.02 0.01 -0.04 2.15 0.95 1wewA18 GLN 32 HB3 -0.39 0.04 -0.06 -0.04 2.02 1.57 1wewA18 GLN 32 HG2 -0.23 0.05 -0.05 -0.04 2.40 2.13 1wewA18 GLN 32 HG3 -1.11 0.02 -0.27 -0.04 2.39 0.99 1wewA18 GLN 32 HE21 -0.63 0.09 -0.05 -0.04 6.97 6.34 1wewA18 GLN 32 HE22 -0.23 -0.02 -0.00 -0.04 7.69 7.40 1wewA18 CYS 33 H -0.20 0.22 0.17 -0.55 8.50 8.14 1wewA18 CYS 33 HA 0.24 0.14 0.55 -0.75 4.58 4.75 1wewA18 CYS 33 HB2 0.13 0.01 0.13 -0.04 2.97 3.19 1wewA18 CYS 33 HB3 0.02 -0.11 0.20 -0.04 2.97 3.03 1wewA18 GLU 34 H -0.10 0.55 0.39 -0.55 8.60 8.90 1wewA18 GLU 34 HA -0.06 0.09 0.36 -0.75 4.29 3.92 1wewA18 GLU 34 HB2 -0.46 -0.05 0.29 -0.04 2.09 1.83 1wewA18 GLU 34 HB3 -0.35 -0.08 0.12 -0.04 1.99 1.65 1wewA18 GLU 34 HG2 -0.06 0.03 0.01 -0.04 2.34 2.27 1wewA18 GLU 34 HG3 -0.13 0.03 0.10 -0.04 2.34 2.30 1wewA18 ASP 35 H 0.11 -0.03 -0.17 -0.55 8.40 7.77 1wewA18 ASP 35 HA -0.01 0.10 0.38 -0.75 4.63 4.35 1wewA18 ASP 35 HB2 0.15 -0.00 0.11 -0.04 2.71 2.93 1wewA18 ASP 35 HB3 -0.02 -0.17 0.03 -0.04 2.70 2.50 1wewA18 PRO 36 HA -1.04 0.20 0.51 -0.51 4.44 3.61 1wewA18 PRO 36 HB2 -0.08 0.06 0.02 -0.04 2.28 2.23 1wewA18 PRO 36 HB3 -0.10 0.08 0.15 -0.04 2.02 2.11 1wewA18 PRO 36 HG2 -0.07 -0.09 0.18 -0.04 2.03 2.00 1wewA18 PRO 36 HG3 -0.05 0.09 0.12 -0.04 2.03 2.14 1wewA18 PRO 36 HD2 -0.07 0.03 0.26 -0.04 3.68 3.85 1wewA18 PRO 36 HD3 -0.08 0.22 0.22 -0.04 3.65 3.96 1wewA18 ARG 37 H -0.11 0.12 0.03 -0.55 8.46 7.95 1wewA18 ARG 37 HA -0.03 0.13 0.36 -0.75 4.34 4.05 1wewA18 ARG 37 HB2 -0.02 0.05 0.06 -0.04 1.90 1.94 1wewA18 ARG 37 HB3 -0.03 0.00 0.09 -0.04 1.80 1.82 1wewA18 ARG 37 HG2 -0.03 0.03 0.00 -0.04 1.67 1.63 1wewA18 ARG 37 HG3 -0.06 -0.17 0.00 -0.04 1.67 1.41 1wewA18 ARG 37 HD2 -0.03 0.05 -0.59 -0.04 3.22 2.61 1wewA18 ARG 37 HD3 -0.02 0.04 -0.15 -0.04 3.22 3.05 1wewA18 CYS 38 H -0.13 -0.08 -0.86 -0.55 8.50 6.89 1wewA18 CYS 38 HA -0.01 0.17 0.63 -0.75 4.58 4.61 1wewA18 CYS 38 HB2 -0.02 -0.03 -0.03 -0.04 2.97 2.84 1wewA18 CYS 38 HB3 -0.03 -0.01 0.09 -0.04 2.97 2.98 1wewA18 HIS 39 H -0.16 0.57 0.08 -0.55 8.41 8.36 1wewA18 HIS 39 HA -0.20 0.11 0.42 -0.75 4.63 4.20 1wewA18 HIS 39 HB2 -0.05 0.12 -0.26 -0.04 3.26 3.03 1wewA18 HIS 39 HB3 -0.14 -0.11 0.22 -0.04 3.20 3.13 1wewA18 HIS 39 HD2 -0.02 0.02 0.07 -0.04 6.97 6.99 1wewA18 HIS 39 HE1 -0.06 -0.03 -0.01 -0.04 7.75 7.60 1wewA18 VAL 40 H -0.06 -0.07 -0.17 -0.55 8.24 7.39 1wewA18 VAL 40 HA -0.03 0.21 0.78 -0.75 4.13 4.34 1wewA18 VAL 40 HB 0.04 -0.11 0.03 -0.04 2.12 2.05 1wewA18 VAL 40 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 1wewA18 VAL 40 HG23 0.05 -0.03 -0.16 -0.04 0.95 0.77 1wewA18 TRP 41 H 0.18 -0.03 0.20 -0.55 7.97 7.77 1wewA18 TRP 41 HA -0.08 0.34 0.82 -0.75 4.62 4.95 1wewA18 TRP 41 HB2 -0.07 -0.21 0.18 -0.04 3.23 3.09 1wewA18 TRP 41 HB3 -0.09 0.05 -0.09 -0.04 3.23 3.05 1wewA18 TRP 41 HD1 -0.02 -0.25 0.15 -0.04 7.22 7.06 1wewA18 TRP 41 HE1 -0.02 0.11 0.00 -0.04 10.20 10.25 1wewA18 TRP 41 HE3 -0.07 -0.12 -0.37 -0.04 7.59 6.99 1wewA18 TRP 41 HZ2 -0.06 0.04 -0.05 -0.04 7.44 7.33 1wewA18 TRP 41 HZ3 -0.05 0.20 -0.09 -0.04 7.13 7.15 1wewA18 TRP 41 HH2 -0.05 0.03 -0.04 -0.04 7.19 7.09 1wewA18 GLN 42 H -0.05 0.53 0.11 -0.55 8.47 8.53 1wewA18 GLN 42 HA -0.08 0.10 0.96 -0.75 4.36 4.58 1wewA18 GLN 42 HB2 -0.06 0.10 0.05 -0.04 2.15 2.20 1wewA18 GLN 42 HB3 0.06 0.01 -0.01 -0.04 2.02 2.04 1wewA18 GLN 42 HG2 0.05 0.06 -0.35 -0.04 2.40 2.12 1wewA18 GLN 42 HG3 0.10 0.00 -0.30 -0.04 2.39 2.16 1wewA18 GLN 42 HE21 0.47 0.07 -0.02 -0.04 6.97 7.46 1wewA18 GLN 42 HE22 0.20 -0.15 0.11 -0.04 7.69 7.82 1wewA18 HIS 43 H -0.35 0.15 0.15 -0.55 8.41 7.82 1wewA18 HIS 43 HA 0.04 0.09 0.47 -0.75 4.63 4.47 1wewA18 HIS 43 HB2 0.03 -0.04 0.16 -0.04 3.26 3.37 1wewA18 HIS 43 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 1wewA18 HIS 43 HD2 0.02 -0.09 0.03 -0.04 6.97 6.88 1wewA18 HIS 43 HE1 0.03 0.05 0.05 -0.04 7.75 7.83 1wewA18 VAL 44 H 0.09 0.28 0.33 -0.55 8.24 8.39 1wewA18 VAL 44 HA -0.01 0.08 0.51 -0.75 4.13 3.95 1wewA18 VAL 44 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1wewA18 VAL 44 HG13 0.01 0.05 -0.14 -0.04 0.97 0.86 1wewA18 VAL 44 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 1wewA18 GLY 45 H 0.07 0.01 -0.13 -0.55 8.43 7.84 1wewA18 GLY 45 HA2 0.03 0.31 0.43 -0.51 4.01 4.27 1wewA18 GLY 45 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 1wewA18 CYS 46 H 0.10 0.17 -0.84 -0.55 8.50 7.37 1wewA18 CYS 46 HA 0.07 0.18 0.71 -0.75 4.58 4.78 1wewA18 CYS 46 HB2 0.16 0.13 0.16 -0.04 2.97 3.38 1wewA18 CYS 46 HB3 0.11 -0.07 -0.01 -0.04 2.97 2.96 1wewA18 VAL 47 H 0.10 0.31 0.09 -0.55 8.24 8.19 1wewA18 VAL 47 HA 0.12 0.12 0.65 -0.75 4.13 4.27 1wewA18 VAL 47 HB 0.36 0.02 0.00 -0.04 2.12 2.47 1wewA18 VAL 47 HG13 0.24 -0.04 -0.03 -0.04 0.97 1.10 1wewA18 VAL 47 HG23 0.10 -0.02 0.01 -0.04 0.95 1.00 1wewA18 ILE 48 H 0.08 0.23 0.14 -0.55 8.25 8.14 1wewA18 ILE 48 HA 0.08 0.07 0.77 -0.75 4.18 4.35 1wewA18 ILE 48 HB 0.04 0.02 0.10 -0.04 1.89 2.01 1wewA18 ILE 48 HG12 0.03 -0.13 0.10 -0.04 1.49 1.44 1wewA18 ILE 48 HG13 -0.00 -0.04 0.03 -0.04 1.21 1.16 1wewA18 ILE 48 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 1wewA18 ILE 48 HD13 0.19 0.02 -0.07 -0.04 0.88 0.97 1wewA18 LEU 49 H 0.05 0.12 0.11 -0.55 8.37 8.10 1wewA18 LEU 49 HA 0.03 0.16 0.59 -0.75 4.35 4.38 1wewA18 LEU 49 HB2 0.03 -0.04 0.12 -0.04 1.64 1.70 1wewA18 LEU 49 HB3 0.02 0.04 0.03 -0.04 1.64 1.70 1wewA18 LEU 49 HG 0.04 0.04 -0.07 -0.04 1.64 1.61 1wewA18 LEU 49 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1wewA18 LEU 49 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1wewA18 PRO 50 HA 0.02 0.09 0.32 -0.51 4.44 4.36 1wewA18 PRO 50 HB2 0.01 -0.03 -0.07 -0.04 2.28 2.15 1wewA18 PRO 50 HB3 0.01 0.00 0.04 -0.04 2.02 2.04 1wewA18 PRO 50 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 1wewA18 PRO 50 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1wewA18 PRO 50 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 1wewA18 PRO 50 HD3 0.02 0.28 0.25 -0.04 3.65 4.17 1wewA18 ASP 51 H 0.01 0.20 -0.02 -0.55 8.40 8.04 1wewA18 ASP 51 HA 0.01 0.06 0.63 -0.75 4.63 4.58 1wewA18 ASP 51 HB2 0.01 0.16 -0.07 -0.04 2.71 2.77 1wewA18 ASP 51 HB3 0.01 -0.28 -0.05 -0.04 2.70 2.34 1wewA18 LYS 52 H 0.01 0.15 0.04 -0.55 8.42 8.06 1wewA18 LYS 52 HA 0.01 0.05 0.34 -0.75 4.32 3.96 1wewA18 LYS 52 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 1wewA18 LYS 52 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 1wewA18 LYS 52 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1wewA18 LYS 52 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 1wewA18 LYS 52 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1wewA18 LYS 52 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1wewA18 LYS 52 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1wewA18 LYS 52 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1wewA18 PRO 53 HA 0.00 0.08 0.44 -0.51 4.44 4.46 1wewA18 PRO 53 HB2 0.01 0.08 -0.04 -0.04 2.28 2.28 1wewA18 PRO 53 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1wewA18 PRO 53 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1wewA18 PRO 53 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1wewA18 PRO 53 HD2 0.01 -0.07 0.01 -0.04 3.68 3.59 1wewA18 PRO 53 HD3 0.01 0.12 0.12 -0.04 3.65 3.85 1wewA18 MET 54 H 0.01 0.01 -0.28 -0.55 8.47 7.66 1wewA18 MET 54 HA 0.01 0.15 0.46 -0.75 4.52 4.38 1wewA18 MET 54 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1wewA18 MET 54 HB3 0.01 0.10 0.08 -0.04 2.03 2.18 1wewA18 MET 54 HG2 0.01 -0.15 0.01 -0.04 2.63 2.46 1wewA18 MET 54 HG3 0.01 0.01 0.01 -0.04 2.56 2.55 1wewA18 MET 54 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1wewA18 ASP 55 H 0.01 0.57 -0.45 -0.55 8.40 7.98 1wewA18 ASP 55 HA 0.01 0.10 0.45 -0.75 4.63 4.43 1wewA18 ASP 55 HB2 0.00 -0.18 0.12 -0.04 2.71 2.61 1wewA18 ASP 55 HB3 0.01 0.24 0.05 -0.04 2.70 2.96 1wewA18 GLY 56 H 0.01 0.06 0.06 -0.55 8.43 8.01 1wewA18 GLY 56 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 1wewA18 GLY 56 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1wewA18 ASN 57 H 0.01 0.21 0.36 -0.55 8.53 8.56 1wewA18 ASN 57 HA 0.01 0.05 0.55 -0.75 4.76 4.61 1wewA18 ASN 57 HB2 0.01 0.01 -0.01 -0.04 2.88 2.84 1wewA18 ASN 57 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 1wewA18 ASN 57 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 1wewA18 ASN 57 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 1wewA18 PRO 58 HA 0.01 0.00 0.38 -0.51 4.44 4.32 1wewA18 PRO 58 HB2 0.01 0.14 -0.03 -0.04 2.28 2.37 1wewA18 PRO 58 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 1wewA18 PRO 58 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1wewA18 PRO 58 HG3 0.01 -0.04 0.08 -0.04 2.03 2.04 1wewA18 PRO 58 HD2 0.01 0.12 0.27 -0.04 3.68 4.04 1wewA18 PRO 58 HD3 0.01 0.01 0.19 -0.04 3.65 3.82 1wewA18 PRO 59 HA 0.01 0.19 0.46 -0.51 4.44 4.59 1wewA18 PRO 59 HB2 0.01 0.03 0.09 -0.04 2.28 2.36 1wewA18 PRO 59 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 1wewA18 PRO 59 HG2 0.01 0.08 0.01 -0.04 2.03 2.08 1wewA18 PRO 59 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 1wewA18 PRO 59 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1wewA18 PRO 59 HD3 0.01 0.07 0.19 -0.04 3.65 3.88 1wewA18 LEU 60 H 0.01 0.02 0.11 -0.55 8.37 7.96 1wewA18 LEU 60 HA 0.02 0.09 0.32 -0.75 4.35 4.02 1wewA18 LEU 60 HB2 0.00 -0.05 0.03 -0.04 1.64 1.57 1wewA18 LEU 60 HB3 -0.00 0.09 0.00 -0.04 1.64 1.69 1wewA18 LEU 60 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 1wewA18 LEU 60 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1wewA18 LEU 60 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1wewA18 PRO 61 HA 0.02 0.03 0.48 -0.51 4.44 4.46 1wewA18 PRO 61 HB2 0.04 0.22 0.09 -0.04 2.28 2.60 1wewA18 PRO 61 HB3 0.04 0.01 0.14 -0.04 2.02 2.16 1wewA18 PRO 61 HG2 0.08 0.02 0.09 -0.04 2.03 2.19 1wewA18 PRO 61 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 1wewA18 PRO 61 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 1wewA18 PRO 61 HD3 0.04 0.18 0.16 -0.04 3.65 3.99 1wewA18 GLU 62 H 0.00 0.12 0.19 -0.55 8.60 8.37 1wewA18 GLU 62 HA -0.01 0.08 0.36 -0.75 4.29 3.97 1wewA18 GLU 62 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 1wewA18 GLU 62 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 1wewA18 GLU 62 HG2 0.00 0.04 0.11 -0.04 2.34 2.45 1wewA18 GLU 62 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1wewA18 SER 63 H -0.01 0.02 -0.16 -0.55 8.46 7.75 1wewA18 SER 63 HA -0.07 0.23 0.92 -0.75 4.49 4.81 1wewA18 SER 63 HB2 -0.20 -0.05 0.08 -0.04 3.95 3.74 1wewA18 SER 63 HB3 -0.07 0.01 -0.04 -0.04 3.93 3.79 1wewA18 PHE 64 H -0.22 0.16 0.21 -0.55 8.34 7.94 1wewA18 PHE 64 HA -0.13 0.09 0.46 -0.75 4.62 4.29 1wewA18 PHE 64 HB2 -0.07 0.22 -0.01 -0.04 3.15 3.24 1wewA18 PHE 64 HB3 -0.12 0.09 -0.19 -0.04 3.06 2.79 1wewA18 PHE 64 HD2 -0.06 -0.01 -0.31 -0.04 7.28 6.86 1wewA18 PHE 64 HE2 -0.00 -0.08 -0.18 -0.04 7.38 7.08 1wewA18 PHE 64 HZ 0.01 -0.11 -0.14 -0.04 7.32 7.04 1wewA18 TYR 65 H -0.94 0.30 0.10 -0.55 8.29 7.20 1wewA18 TYR 65 HA -0.20 0.00 0.99 -0.75 4.56 4.60 1wewA18 TYR 65 HB2 -0.27 0.05 0.08 -0.04 3.06 2.89 1wewA18 TYR 65 HB3 -0.20 0.02 -0.05 -0.04 2.98 2.72 1wewA18 TYR 65 HD2 -0.09 -0.04 0.02 -0.04 7.15 7.00 1wewA18 TYR 65 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 1wewA18 CYS 66 H 0.09 0.07 0.10 -0.55 8.50 8.22 1wewA18 CYS 66 HA 0.12 0.17 0.33 -0.75 4.58 4.44 1wewA18 CYS 66 HB2 0.14 0.01 0.15 -0.04 2.97 3.23 1wewA18 CYS 66 HB3 0.24 0.08 0.08 -0.04 2.97 3.33 1wewA18 GLU 67 H 0.07 0.18 0.16 -0.55 8.60 8.47 1wewA18 GLU 67 HA -0.02 0.19 0.52 -0.75 4.29 4.23 1wewA18 GLU 67 HB2 0.01 0.09 0.08 -0.04 2.09 2.23 1wewA18 GLU 67 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 1wewA18 GLU 67 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 1wewA18 GLU 67 HG3 0.03 0.01 -0.12 -0.04 2.34 2.21 1wewA18 ILE 68 H 0.02 0.02 -0.15 -0.55 8.25 7.58 1wewA18 ILE 68 HA -0.01 0.19 0.46 -0.75 4.18 4.06 1wewA18 ILE 68 HB 0.01 -0.08 -0.01 -0.04 1.89 1.78 1wewA18 ILE 68 HG12 0.01 0.09 0.00 -0.04 1.49 1.55 1wewA18 ILE 68 HG13 0.02 -0.13 0.01 -0.04 1.21 1.07 1wewA18 ILE 68 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.88 1wewA18 ILE 68 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 1wewA18 CYS 69 H -0.02 -0.02 -0.50 -0.55 8.50 7.41 1wewA18 CYS 69 HA -0.09 0.23 0.69 -0.75 4.58 4.66 1wewA18 CYS 69 HB2 0.01 -0.10 0.01 -0.04 2.97 2.86 1wewA18 CYS 69 HB3 -0.25 0.09 -0.04 -0.04 2.97 2.72 1wewA18 ARG 70 H -0.07 0.40 -0.13 -0.55 8.46 8.10 1wewA18 ARG 70 HA -0.14 0.05 0.30 -0.75 4.34 3.81 1wewA18 ARG 70 HB2 -0.07 -0.02 0.05 -0.04 1.90 1.81 1wewA18 ARG 70 HB3 -0.09 0.24 0.10 -0.04 1.80 2.00 1wewA18 ARG 70 HG2 -0.04 -0.03 0.13 -0.04 1.67 1.69 1wewA18 ARG 70 HG3 -0.04 0.05 -0.38 -0.04 1.67 1.26 1wewA18 ARG 70 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.11 1wewA18 ARG 70 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.12 1wewA18 LEU 71 H -0.05 0.21 -0.41 -0.55 8.37 7.57 1wewA18 LEU 71 HA -0.04 0.06 0.42 -0.75 4.35 4.04 1wewA18 LEU 71 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.59 1wewA18 LEU 71 HB3 -0.02 0.15 0.13 -0.04 1.64 1.86 1wewA18 LEU 71 HG -0.04 -0.00 -0.09 -0.04 1.64 1.47 1wewA18 LEU 71 HD13 -0.02 -0.02 -0.26 -0.04 0.93 0.59 1wewA18 LEU 71 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 1wewA18 THR 72 H -0.07 0.07 -0.53 -0.55 8.28 7.20 1wewA18 THR 72 HA -0.05 0.05 0.47 -0.75 4.39 4.11 1wewA18 THR 72 HB -0.06 -0.06 0.06 -0.04 4.32 4.22 1wewA18 THR 72 HG23 -0.04 0.02 0.05 -0.04 1.22 1.21 1wewA18 SER 73 H -0.05 0.47 0.17 -0.55 8.46 8.51 1wewA18 SER 73 HA -0.08 -0.01 0.64 -0.75 4.49 4.29 1wewA18 SER 73 HB2 -0.10 0.15 -0.36 -0.04 3.95 3.60 1wewA18 SER 73 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.83 1wewA18 GLY 74 H -0.05 0.08 0.03 -0.55 8.43 7.94 1wewA18 GLY 74 HA2 -0.03 -0.04 0.41 -0.51 4.01 3.84 1wewA18 GLY 74 HA3 -0.03 0.26 0.96 -0.51 4.01 4.70 1wewA18 PRO 75 HA -0.02 0.10 0.41 -0.51 4.44 4.41 1wewA18 PRO 75 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.24 1wewA18 PRO 75 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 1wewA18 PRO 75 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1wewA18 PRO 75 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1wewA18 PRO 75 HD2 -0.03 0.12 0.25 -0.04 3.68 3.98 1wewA18 PRO 75 HD3 -0.03 0.07 0.20 -0.04 3.65 3.85 1wewA18 SER 76 H -0.02 0.03 -0.11 -0.55 8.46 7.82 1wewA18 SER 76 HA -0.01 0.07 0.52 -0.75 4.49 4.31 1wewA18 SER 76 HB2 -0.01 0.03 0.00 -0.04 3.95 3.93 1wewA18 SER 76 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 1wewA18 SER 77 H -0.01 0.24 0.23 -0.55 8.46 8.37 1wewA18 SER 77 HA -0.01 0.06 0.47 -0.75 4.49 4.25 1wewA18 SER 77 HB2 -0.01 0.24 -0.16 -0.04 3.95 3.98 1wewA18 SER 77 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.77 1wewA18 GLY 78 H -0.01 0.13 0.05 -0.55 8.43 8.05 1wewA18 GLY 78 HA2 -0.01 0.07 0.16 -0.51 4.01 3.72 1wewA18 GLY 78 HA3 -0.01 0.22 0.63 -0.51 4.01 4.34